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 73 OK 87 100 - 87 - 4.5=56, 238/3.0=16...(21) QD2 LEU 73 + H LEU 373 OK 84 100 - 84 - 1789=17, 238/3.0=15...(25) 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 57 97 - 59 - 3.0/210=17, 2.5/952=10...(13) HD3 PRO 58 - H GLU 67 OK 16 100 - 16 - 1.8/214=3, 3.0/950=2...(4) HD3 PRO 58 - H GLU 367 OK 16 100 - 16 - 1.8/214=3, 3.0/950=2...(4) HA GLU 113 - H GLU 67 OK 12 96 - 12 - 3823=3, 3825/4.6=2, 185/3.9=1 HA GLU 113 - H GLU 367 OK 12 96 - 12 - 3823=2, 3825/4.6=2, 185/4.0=1 HA LYS 80 - H GLU 367 OK 11 83 - 13 - 4.1/2890=3, 3.0/952=2...(5) HA LYS 80 - H GLU 67 OK 11 83 - 13 - 4.1/2890=3, 3.0/952=2...(5) HD3 PRO 112 - H GLU 367 lone 8 100 - 8 - 1.8/214=1 HD3 PRO 112 - H GLU 67 lone 8 100 - 8 - HA GLU 54 - H GLU 67 lone 7 81 - 8 - 4.5/1706=6 HD2 PRO 97 - H GLU 367 lone 7 99 - 7 - HD2 PRO 97 - H GLU 67 lone 7 99 - 7 - HA GLU 54 - H GLU 367 lone 7 81 - 8 - 4.5/1706=6 HA VAL 104 - H GLU 367 lone 6 95 - 6 - 3.6/495=1 HA VAL 104 - H GLU 67 lone 6 95 - 6 - 3.6/495=1 HA LEU 62 - H GLU 367 lone 5 60 - 9 - 2293/4.6=2, 4.0/2310=1 HA LEU 62 - H GLU 67 lone 5 60 - 9 - 2293/4.6=2, 4.0/2310=1 HD3 PRO 98 - H GLU 367 lone 3 71 - 5 - HD3 PRO 98 - H GLU 67 lone 3 71 - 4 - HA ARG 48 - H GLU 367 lone 2 73 - 3 - HA ARG 48 - H GLU 67 lone 2 73 - 3 - HA3 GLY 94 - H GLU 367 lone 2 78 - 3 - HA3 GLY 94 - H GLU 67 lone 2 78 - 3 - HA2 GLY 110 - H GLU 367 lone 1 98 - 1 - HA2 GLY 110 - H GLU 67 lone 1 98 - 1 - HD2 PRO 126 - H GLU 367 lone 1 96 - 1 - HD2 PRO 126 - H GLU 67 lone 1 96 - 1 - HA GLU 81 - H GLU 367 lone 1 76 - 1 - HA GLU 81 - H GLU 67 lone 1 76 - 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): 1 out of 4 assignments used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 - 100 - 3.5=100 HA PRO 38 - H GLY 339 OK 44 97 - 45 - 3.4/1534=10, 5/3.8=10...(12) HA CYS 49 - H GLY 339 lone 2 100 - 1 - HA CYS 49 - H GLY 39 lone 1 100 - 1 - Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 2 out of 4 assignments used, quality = 0.48: HA PRO 97 + H GLY 339 OK 28 85 - 33 - 1499/3.0=8, 1500/3.0=8...(10) HA PRO 97 + H GLY 39 OK 28 85 - 33 - 1499/3.0=8, 1500/3.0=7...(10) HA HIS 51 - H GLY 339 lone 6 78 - 8 - 1499/3.0=3, 1500/3.0=3 HA HIS 51 - H GLY 39 lone 6 78 - 8 - 1499/3.0=3, 1500/3.0=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 40 96 - 42 - 4.0/735=6, 23/3.9=5...(14) HA PRO 109 - H GLU 341 OK 13 90 - 14 - 2.3/3704=2, 2.3/3703=2...(5) HA PRO 109 - H GLU 41 OK 12 90 - 14 - 2.3/3704=2, 2.3/3703=2...(4) HA PRO 109 - H VAL 104 poor 9 72 - 13 - 2.3/3704=2, 2.3/3703=2...(5) HA PRO 109 - H VAL 404 poor 9 72 - 12 - 2.3/3704=2, 2.3/3703=2...(5) HA LEU 87 - H GLU 341 lone 4 89 - 4 - HA LEU 87 - H GLU 41 lone 3 89 - 4 - HA GLU 41 - H VAL 104 lone 3 77 - 3 - HA GLU 41 - H VAL 404 lone 3 77 - 3 - HA LEU 87 - H VAL 104 lone 1 70 - 2 - HA LEU 87 - H VAL 404 lone 1 70 - 2 - HA ALA 95 - H GLU 341 lone 0 85 - 1 - HA ALA 95 - H GLU 41 lone 0 85 - 1 - HA ALA 95 - H VAL 404 lone 0 66 - 1 - HA ALA 95 - H VAL 104 lone 0 66 - 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 26 99 - 27 - 23/4.6=6, 27/4.6=5...(7) HA PRO 109 - H ALA 342 lone 6 97 - 6 - 118/4.6=2, 129/4.5=1...(4) HA PRO 109 - H ALA 42 lone 5 97 - 5 - 118/4.6=1, 129/4.6=1...(4) HA LEU 87 - H ALA 342 lone 4 78 - 5 - 129/4.5=1 HA LEU 87 - H ALA 42 lone 4 78 - 5 - 129/4.6=1 HA ALA 95 - H ALA 342 lone 2 73 - 3 - 129/4.5=2 HA ALA 95 - H ALA 42 lone 2 73 - 3 - 129/4.6=2 HA SER 79 - H ALA 42 lone 1 63 - 1 - HA SER 79 - H ALA 342 lone 1 63 - 1 - HB2 SER 79 - H ALA 42 lone 1 63 - 1 - HB2 SER 79 - H ALA 342 lone 1 63 - 1 - Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 3 out of 6 assignments used, quality = 0.71: H ARG 44 + H ALA 43 OK 58 92 - 63 - 4.6=47, 1655/2.9=16...(6) H ARG 44 + H ALA 343 OK 25 92 - 27 - 123=6, 1655/2.9=5...(9) H GLU 54 + H ALA 43 OK 10 100 - 10 - 123=2, 579/4.6=2...(4) H GLU 54 - H ALA 343 lone 9 100 - 9 - 123=2, 579/4.5=2...(4) H GLU 53 - H ALA 43 lone 8 99 - 8 - 3.0/3903=2, 1655/2.9=2 H GLU 53 - H ALA 343 lone 8 99 - 8 - 3.0/3903=2, 1655/2.9=2 Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 3 out of 16 assignments used, quality = 0.89: H LEU 45 + H ARG 44 OK 72 93 - 77 - 4.6=59, 4.6/710=8...(11) H LEU 45 + H ARG 344 OK 57 93 - 61 - 124=16, 680/3.6=8...(17) H LEU 62 + H ARG 344 OK 10 100 - 10 - 879/3.0=3, 888/4.0=2...(4) H LEU 62 - H ARG 44 lone 10 100 - 10 - 879/3.0=3, 888/4.0=2, 1840/4.0=1 H LEU 45 - H GLU 54 poor 8 72 - 11 - 124=3, 3.6/1845=2...(4) H GLN 64 - H ARG 344 lone 7 100 - 7 - 907/3.0=2, 1840/4.0=1 H LEU 45 - H GLU 354 lone 7 72 - 10 - 124=2, 3.6/1845=1...(4) H GLN 64 - H ARG 44 lone 7 100 - 7 - 907/3.0=2 H LEU 93 - H ARG 344 lone 5 98 - 5 - 1173/4.0=1, 1844/3.0=1 H LEU 93 - H ARG 44 lone 5 98 - 5 - 1173/4.0=1 H GLN 64 - H GLU 54 lone 2 81 - 3 - H GLN 64 - H GLU 354 lone 2 81 - 3 - H LEU 62 - H GLU 354 lone 2 81 - 2 - H LEU 62 - H GLU 54 lone 2 81 - 2 - H LEU 93 - H GLU 354 lone 2 78 - 2 - H LEU 93 - H GLU 54 lone 2 78 - 2 - Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 4 out of 20 assignments used, quality = 0.85: H ALA 43 + H ARG 44 OK 62 99 - 62 - 4.6=47, 2.9/1655=16...(6) H ALA 42 + H ARG 44 OK 32 97 - 33 - 579=8, 4.6/121=8...(7) H ALA 43 + H ARG 344 OK 29 99 - 29 - 121=10, 2.9/1655=5...(9) H ALA 42 + H ARG 344 OK 20 97 - 21 - 579=5, 3.6/128=3...(7) H ALA 43 - H GLU 54 poor 10 80 - 12 - 121=4, 3903/3.6=2...(5) H ALA 43 - H GLU 354 poor 9 80 - 11 - 121=4, 3903/3.6=2...(5) H ALA 42 - H GLU 54 poor 9 76 - 11 - 579=3, 3903/3.6=2...(5) H ALA 42 - H GLU 354 poor 9 76 - 11 - 579=3, 3903/3.6=2...(5) H GLN 82 - H ARG 44 lone 5 92 - 5 - 1055/3.0=3 H GLN 82 - H ARG 344 lone 5 92 - 5 - 1055/3.0=3 H GLU 85 - H ARG 44 lone 4 99 - 4 - H GLU 85 - H ARG 344 lone 3 99 - 3 - HE21 GLN 71 - H ARG 44 lone 2 100 - 2 - HE21 GLN 71 - H ARG 344 lone 2 100 - 2 - H GLU 85 - H GLU 54 lone 2 79 - 2 - H GLU 85 - H GLU 354 lone 2 79 - 2 - H GLN 82 - H GLU 54 lone 1 70 - 2 - H GLN 82 - H GLU 354 lone 1 70 - 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): 2 out of 6 assignments used, quality = 0.84: H ARG 44 + H LEU 45 OK 68 98 - 70 - 4.6=51, 3.6/680=7...(11) H ARG 44 + H LEU 345 OK 50 98 - 51 - 122=11, 3.6/680=7...(15) H GLU 54 - H LEU 45 lone 8 100 - 8 - 1845/3.6=2, 122=2, 1841/4.6=1 H GLU 54 - H LEU 345 lone 7 100 - 7 - 1845/3.6=1, 122=1, 1841/4.6=1 H GLU 53 - H LEU 45 lone 4 93 - 5 - 1845/3.6=1 H GLU 53 - H LEU 345 lone 4 93 - 4 - Peak 125 from n15no.peaks (7.55, 8.11, 117.62 ppm; 3.57 A): 4 out of 4 assignments used, quality = 0.90: H ARG 46 + H LEU 45 OK 69 99 - 70 - 4.6=47, 667/4.0=9...(13) H ARG 46 + H LEU 345 OK 59 99 - 60 - 126=16, 663/3.6=7...(19) H LEU 87 + H LEU 345 OK 11 87 - 12 - 2.9/130=3, 1956/2.9=2...(4) H LEU 87 + H LEU 45 OK 10 87 - 12 - 2.9/130=3, 1956/3.0=2...(4) Peak 126 from n15no.peaks (8.11, 7.54, 118.02 ppm; 3.42 A): 4 out of 10 assignments used, quality = 0.88: H LEU 45 + H ARG 46 OK 65 100 - 66 - 4.6=41, 4.0/667=8...(12) H LEU 45 + H ARG 346 OK 55 100 - 55 - 125=17, 3.6/663=6...(17) H LEU 62 + H ARG 46 OK 14 95 - 14 - 884/4.6=2, 883/4.6=2...(8) H LEU 62 + H ARG 346 OK 12 95 - 13 - 884/4.2=2, 883/4.2=2...(6) H LEU 93 - H ARG 46 poor 9 65 - 14 - 4.8/668=2, 3.0/660=1...(6) H LEU 93 - H ARG 346 poor 8 65 - 12 - 4.8/668=2, 1870/4.2=1...(6) H GLN 64 - H ARG 46 lone 2 78 - 2 - H GLN 64 - H ARG 346 lone 2 78 - 2 - H ALA 102 - H ARG 46 lone 0 71 - 1 - H ALA 102 - H ARG 346 lone 0 71 - 1 - Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.42 A): 2 out of 8 assignments used, quality = 0.62: H ARG 44 + H ARG 346 OK 39 92 - 42 - 3.0/663=12, 3.6/1576=11...(6) H ARG 44 + H ARG 46 OK 37 92 - 41 - 4.6/125=12, 3.0/663=11...(6) H ASP 120 - H ARG 46 lone 2 83 - 3 - H ASP 120 - H ARG 346 lone 2 83 - 3 - H GLU 54 - H ARG 46 lone 2 65 - 3 - H GLU 54 - H ARG 346 lone 2 65 - 3 - H ALA 55 - H ARG 46 lone 1 97 - 1 - H ALA 55 - H ARG 346 lone 1 97 - 1 - Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 0 out of 24 assignments used, low quality = 0.32: HA GLU 41 - H ARG 44 OK 20 99 - 20 - 3.6/579=7, 129/4.6=5...(4) HA GLU 41 - H ARG 344 OK 16 99 - 16 - 3.6/579=4, 129/4.6=3...(4) HA ALA 95 - H ARG 44 poor 10 73 - 13 - ~8173=5, 2.1/722=3...(4) HA ALA 95 - H ARG 344 poor 10 73 - 13 - ~8173=5, 2.1/722=3...(4) HA PRO 109 - H ARG 344 lone 6 97 - 6 - 650/6.8=2, 130/4.5=2, 129/4.6=1 HA PRO 109 - H ARG 44 lone 5 97 - 6 - 650/7.4=2, 130/4.6=1, 129/4.6=1 HA LEU 87 - H ARG 344 lone 5 78 - 7 - 130/4.5=2, 129/4.6=1 HA LEU 87 - H ARG 44 lone 5 78 - 7 - 130/4.6=2, 129/4.6=1 HA GLU 41 - H GLU 354 lone 4 80 - 5 - 3.6/579=3 HA GLU 41 - H GLU 54 lone 4 80 - 5 - 3.6/579=3 HA PRO 109 - H GLU 354 lone 1 76 - 2 - HA PRO 109 - H GLU 54 lone 1 76 - 2 - HA ALA 95 - H GLU 54 lone 1 53 - 2 - HA ALA 95 - H GLU 354 lone 1 53 - 2 - HA SER 79 - H ARG 344 lone 1 63 - 1 - HA SER 79 - H ARG 44 lone 1 63 - 1 - HB2 SER 79 - H ARG 344 lone 1 63 - 1 - HB2 SER 79 - H ARG 44 lone 1 63 - 1 - HA LEU 87 - H GLU 354 lone 1 58 - 1 - HA LEU 87 - H GLU 54 lone 1 58 - 1 - HA SER 79 - H GLU 354 lone 0 45 - 1 - HA SER 79 - H GLU 54 lone 0 45 - 1 - HB2 SER 79 - H GLU 354 lone 0 45 - 1 - HB2 SER 79 - H GLU 54 lone 0 45 - 1 - Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 0 out of 8 assignments used, low quality = 0.34: HA GLU 41 - H ALA 43 OK 23 92 - 25 - 5.0/698=15, 128/4.6=5...(4) HA GLU 41 - H ALA 343 OK 15 92 - 16 - 120/4.5=4, 128/4.6=4...(4) HA ALA 95 - H ALA 343 lone 8 90 - 9 - 128/4.6=3, ~1716=2...(4) HA ALA 95 - H ALA 43 lone 8 90 - 9 - 128/4.6=3, ~1716=2...(4) HA LEU 87 - H ALA 43 lone 6 93 - 6 - ~1653=2, 128/4.6=1 HA LEU 87 - H ALA 343 lone 6 93 - 6 - ~1653=2, 128/4.6=1 HA PRO 109 - H ALA 343 lone 5 85 - 6 - 128/4.6=2 HA PRO 109 - H ALA 43 lone 5 85 - 5 - 128/4.6=1 Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.44 A): 0 out of 12 assignments used, low quality = 0.00: HA GLU 41 - H LEU 45 lone 8 100 - 8 - 128/4.6=5, 5.0/687=1 HA GLU 41 - H LEU 345 lone 7 100 - 7 - 128/4.5=4, 5.0/687=1, 128/124=1 HA LEU 87 - H LEU 345 lone 6 65 - 10 - 2.9/125=3, 4.0/690=2...(4) HA LEU 87 - H LEU 45 lone 6 65 - 9 - 2.9/125=3, 4.0/690=2...(4) HA ALA 95 - H LEU 345 lone 5 60 - 8 - 2.1/686=3, 128/4.5=3 HA ALA 95 - H LEU 45 lone 5 60 - 8 - 2.1/686=3, 128/4.6=2 HA PRO 109 - H LEU 345 lone 4 99 - 4 - 128/4.5=2 HA PRO 109 - H LEU 45 lone 4 99 - 4 - 128/4.6=1 HA SER 79 - H LEU 345 lone 1 76 - 1 - HA SER 79 - H LEU 45 lone 1 76 - 1 - HB2 SER 79 - H LEU 345 lone 1 76 - 1 - HB2 SER 79 - H LEU 45 lone 1 76 - 1 - Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 2 out of 4 assignments used, quality = 0.97: QD PHE 47 + H PHE 47 OK 92 99 - 92 - 4.6=82, 2.4/674=20...(10) QD PHE 47 + H PHE 347 OK 69 99 - 69 - 2.4/674=14, 1973/2.9=13...(15) HE21 GLN 105 - H PHE 347 lone 6 85 - 7 - 1973/2.9=1, 137/4.6=1 HE21 GLN 105 - H PHE 47 lone 5 85 - 6 - 1973/2.9=1, 137/4.6=1 Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 2 out of 8 assignments used, quality = 0.83: H ARG 48 + H PHE 47 OK 68 99 - 68 - 4.6=55, 4.2/674=11...(5) H ARG 48 + H PHE 347 OK 49 99 - 50 - 136=17, 4.2/674=8...(9) H ASP 120 - H PHE 347 poor 10 95 - 10 - 4.1/679=5, 3.6/3963=2...(4) H ASP 120 - H PHE 47 lone 9 95 - 10 - 4.1/679=5, 3.6/3963=2...(4) H ARG 74 - H PHE 347 lone 2 63 - 4 - 4.6/679=2 H ARG 74 - H PHE 47 lone 2 63 - 4 - 4.6/679=2 H ALA 55 - H PHE 347 lone 1 76 - 1 - H ALA 55 - H PHE 47 lone 1 76 - 1 - 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 - 2.9=100 HA PHE 47 + H PHE 347 OK 57 98 - 59 - 3.0/674=11, 3.6/136=10...(15) HA VAL 77 - H PHE 347 lone 6 100 - 6 - 61/4.0=1 HA VAL 77 - H PHE 47 lone 6 100 - 6 - 61/4.1=1 HA3 GLY 57 - H PHE 347 lone 3 100 - 3 - HA3 GLY 57 - H PHE 47 lone 2 100 - 2 - HA SER 79 - H PHE 347 lone 2 71 - 3 - HA SER 79 - H PHE 47 lone 2 71 - 3 - HB2 SER 79 - H PHE 347 lone 2 71 - 2 - HA PRO 126 - H PHE 347 lone 2 89 - 2 - HB2 SER 79 - H PHE 47 lone 2 71 - 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 = 0.92: HA ALA 43 + H ARG 44 OK 80 80 - 100 - 3.6=100 HA ALA 42 + H ARG 44 OK 31 80 - 39 - 3.6/121=14, 5.0/1655=11...(6) HA ALA 43 + H ARG 344 OK 27 80 - 34 - 2.1/1655=7, 3.0/121=7...(11) HA ALA 42 + H ARG 344 OK 19 80 - 24 - 3.6/121=6, 2.9/579=6...(8) HA ALA 42 - H GLU 54 lone 10 99 - 10 - 2.9/579=3, 3.6/121=2...(4) HA ALA 42 - H GLU 354 lone 9 99 - 9 - 2.9/579=3, 3.6/121=2, 1579=1 HA ALA 43 - H GLU 54 lone 9 99 - 9 - 3.0/121=3, 2.1/1655=3, 1579=2 HA ALA 43 - H GLU 354 lone 9 99 - 9 - 3.0/121=3, 2.1/1655=2, 1579=1 HA LEU 68 - H ARG 44 lone 5 72 - 7 - 2488/3.0=2, 37/3.6=1 HA LEU 68 - H ARG 344 lone 5 72 - 7 - 2488/3.0=2 HA LEU 96 - H GLU 54 lone 4 95 - 4 - 3.8/712=2, 3.8/711=1 HA LEU 96 - H GLU 354 lone 4 95 - 4 - 3.8/712=2, 3.8/711=1 HA2 GLY 39 - H ARG 44 lone 4 78 - 5 - 37/3.6=1 HA2 GLY 39 - H ARG 344 lone 4 78 - 5 - HA LEU 96 - H ARG 344 lone 4 73 - 5 - ~1182=2 HA LEU 96 - H ARG 44 lone 3 73 - 5 - ~1182=2 HA2 GLY 39 - H GLU 354 lone 2 98 - 2 - HA2 GLY 39 - H GLU 54 lone 2 98 - 2 - HA GLU 85 - H ARG 44 lone 2 62 - 3 - HA GLU 85 - H ARG 344 lone 2 62 - 3 - HA LEU 68 - H GLU 54 lone 2 93 - 2 - HA LEU 68 - H GLU 354 lone 2 93 - 2 - HA GLU 90 - H ARG 344 lone 1 69 - 2 - HA GLU 90 - H ARG 44 lone 1 69 - 2 - HA GLU 85 - H GLU 354 lone 1 83 - 1 - HA GLU 85 - H GLU 54 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 = 0.81: H CYS 49 + H ARG 48 OK 58 96 - 61 - 4.6=51, 762/3.2=9, 763/4.3=8 H CYS 49 + H ARG 348 OK 40 96 - 42 - 138=15, 4.0/1991=7...(7) H ARG 108 + H ARG 348 OK 14 76 - 19 - 2.9/147=6, 4.2/3650=2...(8) H ARG 108 + H ARG 48 OK 14 76 - 18 - 2.9/147=6, 4.2/3650=2...(8) H ARG 78 - H ARG 348 lone 8 95 - 8 - 4.3/1739=2, 6.2/745=1 H ARG 78 - H ARG 48 lone 8 95 - 8 - 4.3/1739=2, 6.2/745=1 H LEU 84 - H ARG 48 lone 6 99 - 6 - 4.5/748=2 H LEU 84 - H ARG 348 lone 5 99 - 6 - 4.5/748=2 H GLY 106 - H ARG 48 lone 1 65 - 1 - H GLY 106 - H ARG 348 lone 1 65 - 1 - Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 2 out of 8 assignments used, quality = 0.86: H PHE 47 + H ARG 48 OK 72 100 - 72 - 4.6=59, 674/4.2=11...(6) H PHE 47 + H ARG 348 OK 50 100 - 50 - 132=17, 133/3.6=8...(9) H LEU 122 - H ARG 348 lone 4 99 - 4 - 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 = 1.00: QD PHE 47 + H ARG 48 OK 99 99 - 100 - 4.4=100 QD PHE 47 + H ARG 348 OK 73 99 - 74 - 322=14, 1973/3.6=13...(17) HE21 GLN 105 - H ARG 348 OK 12 99 - 12 - ~1996=2, 1998/3.0=2...(5) HE21 GLN 105 - H ARG 48 OK 11 99 - 11 - ~1996=2, 1998/3.0=2...(6) Peak 138 from n15no.peaks (8.37, 8.03, 115.23 ppm; 3.44 A): 2 out of 6 assignments used, quality = 0.68: H ARG 48 + H CYS 49 OK 51 100 - 51 - 4.6=41, 3.2/762=8, 4.3/763=7 H ARG 48 + H CYS 349 OK 35 100 - 35 - 135=10, 1991/3.9=6...(7) H ARG 74 - H CYS 349 poor 10 83 - 12 - 3.0/756=3, 4.0/2672=2...(4) H ARG 74 - H CYS 49 poor 10 83 - 12 - 3.0/756=3, 4.0/2672=2...(4) H ASP 120 - H CYS 349 lone 2 81 - 2 - H ASP 120 - H CYS 49 lone 2 81 - 2 - Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 2 out of 12 assignments used, quality = 0.79: H PHE 50 + H CYS 49 OK 57 100 - 57 - 4.6=37, 4.4/761=9...(8) H PHE 50 + H CYS 349 OK 53 100 - 53 - 141=21, 3.6/146=6...(12) QD PHE 92 - H CYS 349 lone 4 71 - 6 - 3.7/757=2 QD PHE 92 - H CYS 49 lone 4 71 - 5 - 3.7/757=2 HZ PHE 92 - H CYS 349 lone 3 100 - 3 - HZ PHE 92 - H CYS 49 lone 3 100 - 3 - HE22 GLN 107 - H CYS 349 lone 1 99 - 1 - HE22 GLN 107 - H CYS 49 lone 1 99 - 1 - HE22 GLN 59 - H CYS 349 lone 1 81 - 1 - HE22 GLN 59 - H CYS 49 lone 1 81 - 1 - HE22 GLN 64 - H CYS 349 lone 1 78 - 1 - HE22 GLN 64 - H CYS 49 lone 1 78 - 1 - Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.15 A): 2 out of 8 assignments used, quality = 0.94: H HIS 51 + H PHE 50 OK 86 100 - 86 - 4.6=72, 2029/3.0=20...(11) H HIS 51 + H PHE 350 OK 60 100 - 60 - 143=16, 796/3.0=11...(11) H ALA 63 - H PHE 350 lone 8 100 - 8 - 75/4.4=2, 2029/3.0=2...(4) H ALA 63 - H PHE 50 lone 8 100 - 8 - 75/4.5=2, 2029/3.0=2...(4) H THR 56 - H PHE 350 lone 4 99 - 4 - 75/4.4=1 H THR 56 - H PHE 50 lone 4 99 - 4 - 75/4.5=1 H GLU 90 - H PHE 350 lone 3 76 - 4 - H GLU 90 - H PHE 50 lone 3 76 - 4 - Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A): 2 out of 10 assignments used, quality = 0.79: H CYS 49 + H PHE 50 OK 56 100 - 56 - 4.6=37, 761/4.4=9...(8) H CYS 49 + H PHE 350 OK 52 100 - 52 - 139=20, 146/3.6=6...(12) H ARG 78 - H PHE 50 lone 4 100 - 4 - H ARG 78 - H PHE 350 lone 4 100 - 4 - H ARG 108 - H PHE 50 lone 2 95 - 3 - H ARG 108 - H PHE 350 lone 2 95 - 3 - H LEU 84 - H PHE 350 lone 2 87 - 2 - H LEU 84 - H PHE 50 lone 2 87 - 2 - H ARG 124 - H PHE 350 lone 0 63 - 0 - H ARG 124 - H PHE 50 lone 0 63 - 0 - Peak 142 from n15no.peaks (7.03, 7.72, 126.92 ppm; 3.92 A): 4 out of 6 assignments used, quality = 0.98: QD PHE 50 + H HIS 51 OK 81 97 - 83 - 4.5=68, 3.7/2029=15...(11) QD PHE 50 + H HIS 351 OK 62 97 - 64 - 75=15, 2.4/781=9...(12) HD2 HIS 51 + H HIS 51 OK 57 100 - 57 - 5.7=33, 4.0/782=14...(7) HD2 HIS 51 + H HIS 351 OK 48 100 - 48 - 320=12, 4.0/782=11...(10) QE PHE 92 - H HIS 351 lone 9 92 - 10 - 152/4.7=1, 2.2/143=1 QE PHE 92 - H HIS 51 lone 9 92 - 10 - 152/4.6=1 Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.23 A): 2 out of 12 assignments used, quality = 0.96: H PHE 50 + H HIS 51 OK 88 100 - 88 - 4.6=76, 3.0/2029=20...(11) H PHE 50 + H HIS 351 OK 62 100 - 62 - 140=17, 3.0/796=12...(11) HZ PHE 92 - H HIS 351 lone 6 100 - 6 - 2.2/142=1 HZ PHE 92 - H HIS 51 lone 6 100 - 6 - 2.2/142=1 HE22 GLN 64 - H HIS 351 lone 5 78 - 7 - 4.6/786=3, 5.1/796=1 HE22 GLN 64 - H HIS 51 lone 5 78 - 7 - 4.6/786=2, 5.1/796=1 QD PHE 92 - H HIS 351 lone 4 71 - 6 - 2.2/142=1 QD PHE 92 - H HIS 51 lone 4 71 - 6 - 2.2/142=1 HE22 GLN 59 - H HIS 351 lone 2 81 - 2 - HE22 GLN 59 - H HIS 51 lone 2 81 - 2 - HE22 GLN 107 - H HIS 351 lone 1 99 - 1 - HE22 GLN 107 - H HIS 51 lone 1 99 - 1 - 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 58 100 - 58 - 3.0/782=13, 3.0/784=12...(12) Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 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 42 100 - 42 - 3.0/141=15, 73/4.7=7...(7) 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 - 3.0=100 HA CYS 49 + H CYS 349 OK 49 99 - 50 - 3.0/761=11, 3.6/141=11...(10) 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 349 lone 1 65 - 1 - HA ASP 120 - H CYS 49 lone 1 65 - 1 - Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 2 out of 16 assignments used, quality = 0.56: HA ARG 108 + H ARG 348 OK 34 100 - 34 - 3660=7, 3.3/3650=5...(10) HA ARG 108 + H ARG 48 OK 34 100 - 34 - 3660=7, 3.3/3650=4...(10) HA GLN 107 - H ARG 48 poor 10 89 - 11 - 4.8/3660=4, 3.6/135=3, 3660=1 HA GLN 107 - H ARG 348 poor 9 89 - 11 - 4.8/3660=4, 3.6/135=3 HA LEU 122 - H ARG 348 lone 5 100 - 5 - 3984/4.6=2, 3.0/136=1 HA LEU 122 - H ARG 48 lone 5 100 - 5 - 3984/4.6=2, 3.0/136=1 HB2 SER 111 - H ARG 348 lone 4 100 - 4 - ~3722=1 HB2 SER 111 - H ARG 48 lone 4 100 - 4 - ~3722=1 HA ARG 123 - H ARG 348 lone 2 90 - 2 - HA ALA 61 - H ARG 348 lone 2 99 - 2 - HA ARG 123 - H ARG 48 lone 2 90 - 2 - HA ALA 61 - H ARG 48 lone 2 99 - 2 - HB THR 56 - H ARG 48 lone 2 83 - 2 - HB THR 56 - H ARG 348 lone 2 83 - 2 - HA3 GLY 110 - H ARG 348 lone 1 57 - 2 - HA3 GLY 110 - H ARG 48 lone 1 57 - 2 - 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 63 100 - 63 - 3.0/151=14, 144/3.6=13...(12) H THR 56 - H TYR 52 OK 10 95 - 11 - 63/4.5=7, 63/62=2, 2057/4.1=1 H THR 56 - H TYR 352 OK 10 95 - 11 - 63/4.5=7, 63/62=1 H ALA 63 - H TYR 52 lone 10 100 - 9 - 63/4.5=2, 57/6.5=2, 390/3.0=1 H ALA 63 - H TYR 352 lone 9 100 - 9 - 63/4.5=2, 57/6.5=2, 390/3.0=1 H GLU 90 - H TYR 52 lone 2 87 - 3 - H GLU 90 - H TYR 352 lone 2 87 - 3 - Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.15 A): 2 out of 2 assignments used, quality = 0.94: QD TYR 52 + H TYR 52 OK 83 92 - 90 - 4.5=78, 2.1/791=24...(12) QD TYR 52 + H TYR 352 OK 67 92 - 73 - 62=18, 2.1/2066=15...(16) Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 2 out of 2 assignments used, quality = 0.97: QD TYR 52 + H GLU 53 OK 91 99 - 92 - 4.7=82, 3.7/2073=16...(12) QD TYR 52 + H GLU 353 OK 68 99 - 69 - 2063/4.0=13, 61=12...(13) Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 2 out of 2 assignments used, quality = 0.84: HA HIS 51 + H TYR 52 OK 76 100 - 76 - 3.6=70, 3.0/790=12...(7) HA HIS 51 + H TYR 352 OK 32 100 - 32 - 3.0/790=7, 3.0/2054=6...(9) Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 4 out of 6 assignments used, quality = 0.93: HD2 HIS 51 + H TYR 52 OK 50 100 - 50 - 4.6/151=23, 4.0/790=21...(7) HD2 HIS 51 + H TYR 352 OK 48 100 - 48 - 4.0/790=12, 4.0/2054=11...(10) QD PHE 50 + H TYR 352 OK 48 92 - 52 - ~262=9, ~2071=9, ~2065=9...(11) QD PHE 50 + H TYR 52 OK 46 92 - 50 - 75/4.6=12, ~262=10...(10) QE PHE 92 - H TYR 352 OK 18 97 - 18 - 109/6.5=8, 2070/3.0=3...(4) QE PHE 92 - H TYR 52 OK 18 97 - 18 - 109/6.5=8, 2070/3.0=3...(5) Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 4 out of 8 assignments used, quality = 0.94: H THR 56 + H ALA 55 OK 79 100 - 79 - 4.6=59, 817/2.9=19...(11) H THR 56 + H ALA 355 OK 59 100 - 59 - 154=19, 817/2.9=11...(12) H HIS 51 + H ALA 355 OK 15 100 - 15 - 4.5/79=4, 3.0/602=4...(6) H HIS 51 + H ALA 55 OK 14 100 - 14 - 4.5/79=4, 3.0/602=4...(6) H ALA 63 - H ALA 55 lone 7 99 - 7 - 1707/2.9=1, 2125/3.0=1 H ALA 63 - H ALA 355 lone 7 99 - 7 - 2125/3.0=1, 1707/2.9=1 H GLU 90 - H ALA 355 lone 1 68 - 1 - H GLU 90 - H ALA 55 lone 1 68 - 1 - Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 2 out of 6 assignments used, quality = 0.92: H ALA 55 + H THR 56 OK 81 100 - 81 - 4.6=61, 2.9/817=20...(12) H ALA 55 + H THR 356 OK 59 100 - 59 - 153=16, 2.9/817=11...(12) H ASP 120 - H THR 356 lone 3 97 - 3 - 625/3.0=1 H ASP 120 - H THR 56 lone 3 97 - 3 - 625/3.0=1 H ARG 44 - H THR 56 lone 1 71 - 1 - H ARG 44 - H THR 356 lone 1 71 - 1 - Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 3 out of 12 assignments used, quality = 0.97: HA ALA 55 + H THR 56 OK 77 100 - 77 - 3.6=61, 2.1/817=15...(9) HA THR 56 + H THR 56 OK 65 65 - 100 - 3.0=100 HB THR 56 + H THR 56 OK 62 97 - 64 - 4.1=41, 110/3.0=12...(8) HA ALA 55 - H THR 356 OK 41 100 - 41 - 2.1/817=9, 3.0/154=7...(10) HB THR 56 - H THR 356 OK 31 97 - 32 - 2.1/818=6, 110/3.0=5...(10) HA THR 56 - H THR 356 OK 21 65 - 33 - 3.2/818=5, 2123=4...(14) HA3 GLY 110 - H THR 56 lone 1 100 - 1 - HA3 GLY 110 - H THR 356 lone 1 100 - 1 - HA LEU 122 - H THR 356 lone 1 57 - 2 - HA LEU 122 - H THR 56 lone 1 57 - 2 - HB2 SER 111 - H THR 56 lone 0 60 - 1 - HB2 SER 111 - H THR 356 lone 0 60 - 1 - Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 3 out of 12 assignments used, quality = 0.97: HA ALA 55 + H ALA 55 OK 89 89 - 100 - 3.0=100 HA THR 56 + H ALA 55 OK 47 98 - 48 - 3.0/154=12, 2106/2.9=10...(11) HA THR 56 + H ALA 355 OK 44 98 - 45 - 3.0/154=9, 2106/2.9=7...(14) HA ALA 55 - H ALA 355 OK 38 89 - 43 - 2.1/811=10, 2126=9...(12) HB THR 56 - H ALA 55 OK 19 63 - 31 - 4.1/154=9, 2.1/812=8...(9) HB THR 56 - H ALA 355 OK 17 63 - 28 - 2.1/812=7, 4.1/154=6...(9) HA GLU 53 - H ALA 55 OK 14 60 - 24 - 3905=6, 3.0/810=5...(7) HA GLU 53 - H ALA 355 OK 11 60 - 18 - 3905=4, 3.0/810=4...(7) HA3 GLY 110 - H ALA 55 lone 1 87 - 1 - HA3 GLY 110 - H ALA 355 lone 1 87 - 1 - HA ALA 117 - H ALA 355 lone 1 81 - 1 - HA ALA 117 - H ALA 55 lone 1 81 - 1 - Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 2 out of 16 assignments used, quality = 0.94: HA3 GLY 57 + H GLY 57 OK 92 92 - 100 - 3.0=100 HA3 GLY 57 + H GLY 357 OK 25 92 - 27 - 2127=5, 950/3.0=5...(10) HA PRO 126 - H GLY 357 lone 6 100 - 6 - 2151/4.7=1 HA PRO 126 - H GLY 57 lone 5 100 - 5 - HA VAL 77 - H GLY 357 lone 3 95 - 3 - HA VAL 77 - H GLY 57 lone 3 95 - 3 - HA PHE 47 - H GLY 357 lone 2 98 - 2 - HA PHE 47 - H GLY 57 lone 1 98 - 1 - HA SER 79 - H GLY 357 lone 1 99 - 1 - HA SER 79 - H GLY 57 lone 1 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 0 73 - 1 - HA PRO 109 - H GLY 57 lone 0 73 - 1 - HA GLU 41 - H GLY 357 lone 0 63 - 0 - HA GLU 41 - H GLY 57 lone 0 63 - 0 - Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 4 out of 6 assignments used, quality = 0.89: H GLU 54 + H GLY 357 OK 47 100 - 47 - 2.9/2185=13, 1775/4.3=7...(12) H GLU 54 + H GLY 57 OK 47 100 - 47 - 2.9/2185=14, 1775/4.3=7...(12) H GLU 53 + H GLY 357 OK 38 98 - 38 - 1775/4.3=6, 4.4/823=6...(11) H GLU 53 + H GLY 57 OK 37 98 - 37 - 1775/4.3=6, 2120/4.4=6...(11) H ARG 44 - H GLY 357 lone 2 93 - 2 - H ARG 44 - H GLY 57 lone 2 93 - 2 - Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 0 out of 24 assignments used, low quality = 0.24: HA GLU 41 - H ARG 44 OK 15 79 - 19 - 3.6/579=7, 129/4.6=5, 130/4.6=3 HA GLU 41 - H ARG 344 OK 12 79 - 15 - 3.6/579=5, 129/4.6=3...(4) HA ALA 95 - H ARG 44 poor 7 55 - 12 - ~8173=4, 2.1/716=3...(4) HA ALA 95 - H ARG 344 poor 7 55 - 12 - ~8173=4, 2.1/716=3...(4) HA GLU 41 - H GLU 54 lone 5 99 - 5 - 3.6/579=3 HA GLU 41 - H GLU 354 lone 5 99 - 5 - 3.6/579=3 HA PRO 109 - H ARG 344 lone 4 75 - 6 - 650/6.8=2, 130/4.5=1 HA PRO 109 - H ARG 44 lone 4 75 - 5 - 650/7.4=1, 130/4.6=1 HA LEU 87 - H ARG 344 lone 4 60 - 6 - 130/4.5=2, 129/4.6=1 HA LEU 87 - H ARG 44 lone 4 60 - 6 - 130/4.6=2, 129/4.6=1 HA ALA 95 - H GLU 54 lone 2 76 - 2 - 2.1/716=1 HA ALA 95 - H GLU 354 lone 2 76 - 2 - 2.1/716=1 HA PRO 109 - H GLU 354 lone 2 96 - 2 - HA PRO 109 - H GLU 54 lone 2 96 - 2 - HA LEU 87 - H GLU 354 lone 1 81 - 1 - HA LEU 87 - H GLU 54 lone 1 81 - 1 - HA SER 79 - H ARG 344 lone 0 43 - 1 - HA SER 79 - H ARG 44 lone 0 43 - 1 - HB2 SER 79 - H ARG 344 lone 0 43 - 1 - HB2 SER 79 - H ARG 44 lone 0 43 - 1 - HA SER 79 - H GLU 354 lone 0 60 - 0 - HA SER 79 - H GLU 54 lone 0 60 - 0 - HB2 SER 79 - H GLU 354 lone 0 60 - 0 - HB2 SER 79 - H GLU 54 lone 0 60 - 0 - Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 4.76 A): 6 out of 10 assignments used, quality = 0.94: H LEU 62 + H GLN 359 OK 64 97 - 67 - 875/3.6=10, 4.4/8308=10...(16) H LEU 62 + H GLN 59 OK 64 97 - 66 - 875/3.6=10, 4.6/162=10...(15) H LEU 93 + H GLN 59 OK 21 100 - 21 - 4.6/164=4, 2214/3.3=3...(5) H LEU 93 + H GLN 359 OK 20 100 - 20 - 4.6/164=4, 2214/3.4=3...(5) H GLN 64 + H GLN 359 OK 17 100 - 17 - 2214/3.4=3, 2215/3.0=2...(6) H GLN 64 + H GLN 59 OK 17 100 - 17 - 2214/3.3=2, 2215/2.9=2...(6) H LEU 45 - H GLN 359 lone 7 83 - 9 - 2215/3.0=1, 4.0/839=1 H LEU 45 - H GLN 59 lone 7 83 - 9 - 2215/2.9=1, 4.0/839=1 HE1 HIS 51 - H GLN 359 lone 1 65 - 1 - HE1 HIS 51 - H GLN 59 lone 1 65 - 1 - Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.23 A): 2 out of 8 assignments used, quality = 0.64: H ALA 61 + H GLN 59 OK 41 98 - 42 - 172/4.6=11, 872/3.6=8...(9) H ALA 61 + H GLN 359 OK 39 98 - 41 - 172/4.6=9, 872/3.6=8...(9) H GLY 94 - H GLN 59 poor 8 76 - 11 - 2213/3.3=2, 4.6/161=2...(4) H GLY 94 - H GLN 359 poor 8 76 - 11 - 4.6/161=2, 2213/3.4=2, 172/4.6=1 H ARG 123 - H GLN 359 lone 4 99 - 4 - 172/4.6=2 H ARG 123 - H GLN 59 lone 4 99 - 4 - 172/4.6=2 H VAL 77 - H GLN 359 lone 3 89 - 4 - 3.0/170=1 H VAL 77 - H GLN 59 lone 3 89 - 4 - 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 = 0.95: HE21 GLN 59 + H GLN 59 OK 67 98 - 68 - 6.9=30, 3.5/835=14...(11) HE21 GLN 59 + H GLN 359 OK 64 98 - 66 - 3.5/835=12, 165=11...(17) H GLY 57 + H GLN 359 OK 42 97 - 43 - 3.0/170=14, 4.8/832=8...(10) H GLY 57 + H GLN 59 OK 29 97 - 30 - 398/4.6=7, 3.0/170=7...(10) HE21 GLN 101 - H GLN 359 OK 27 99 - 27 - 1195/5.0=8, 481=4...(8) HE21 GLN 101 - H GLN 59 OK 25 99 - 25 - 1195/5.0=8, 481=4...(7) H ALA 95 - H GLN 359 lone 8 95 - 9 - 4.6/162=2, 4.6/164=2 H ALA 95 - H GLN 59 lone 8 95 - 9 - 4.6/162=2, 4.6/164=2 HE21 GLN 64 - H GLN 359 lone 6 71 - 8 - 3.5/835=2, 914/4.0=1, 6.7/161=1 HE21 GLN 64 - H GLN 59 lone 6 71 - 8 - 3.5/835=2, 914/4.0=1, 6.7/161=1 H LEU 122 - H GLN 359 lone 3 87 - 4 - H LEU 122 - H GLN 59 lone 3 87 - 4 - H PHE 47 - H GLN 359 lone 2 76 - 2 - H PHE 47 - H GLN 59 lone 2 76 - 2 - Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 4 out of 10 assignments used, quality = 0.96: HE22 GLN 59 + H GLN 59 OK 69 97 - 70 - 6.9=32, 3.5/835=15...(11) HE22 GLN 59 + H GLN 359 OK 65 97 - 67 - 3.5/835=12, 167=10...(17) QD PHE 92 + H GLN 359 OK 39 99 - 39 - 8254/4.0=9, 8260/4.0=6...(10) QD PHE 92 + H GLN 59 OK 38 99 - 39 - 8254/4.0=9, 8260/4.0=6...(10) H LEU 96 - H GLN 359 OK 19 97 - 19 - 8254/4.0=3, 1183/4.0=2...(7) H LEU 96 - H GLN 59 OK 19 97 - 19 - 8254/4.0=3, 1183/4.0=2...(7) HE22 GLN 107 - H GLN 59 lone 6 73 - 8 - 512/4.6=2, 503/2.9=1 HE22 GLN 107 - H GLN 359 lone 5 73 - 7 - 512/4.6=1 H PHE 50 - H GLN 359 lone 3 60 - 5 - 3.0/2032=1 H PHE 50 - H GLN 59 lone 3 60 - 5 - 3.0/2032=1 Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 4 out of 12 assignments used, quality = 0.97: H GLN 59 + HE21 GLN 359 OK 70 100 - 71 - 835/3.5=10, 163=9...(25) H GLN 59 + HE21 GLN 59 OK 61 100 - 62 - 6.9=24, 835/3.5=13...(11) H ALA 116 + HE21 GLN 359 OK 50 97 - 52 - 2.9/850=10, ~856=6...(16) H ALA 116 + HE21 GLN 59 OK 41 97 - 42 - 2.9/1658=9, ~856=6...(13) H GLN 101 - HE21 GLN 359 OK 17 100 - 17 - 1129/3.5=2, 167/1.7=2...(5) H GLN 101 - HE21 GLN 59 OK 16 100 - 16 - 1129/3.5=2, 167/1.7=2...(5) H LEU 89 - HE21 GLN 359 OK 16 95 - 17 - 1129/3.5=3, 167/1.7=2...(7) H LEU 89 - HE21 GLN 59 OK 14 95 - 15 - 1129/3.5=3, 167/1.7=2...(6) H LEU 68 - HE21 GLN 359 lone 9 87 - 10 - 167/1.7=1, 3.0/846=1 H LEU 68 - HE21 GLN 59 lone 8 87 - 9 - 167/1.7=1 H GLY 127 - HE21 GLN 359 lone 4 100 - 4 - H GLY 127 - HE21 GLN 59 lone 3 100 - 3 - 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 25 100 - 25 - 168=6, 829/3.5=3...(11) H GLY 57 - HE22 GLN 359 lone 7 100 - 7 - 399=2 H GLY 57 - HE22 GLN 59 lone 6 100 - 6 - 399=2 HE21 GLN 101 - HE22 GLN 359 lone 6 100 - 6 - 1195/3.5=3 HE21 GLN 101 - HE22 GLN 59 lone 5 100 - 5 - 1195/3.5=2 H ALA 95 - HE22 GLN 359 lone 3 99 - 3 - H ALA 95 - HE22 GLN 59 lone 3 99 - 3 - H LEU 122 - HE22 GLN 359 lone 0 71 - 1 - H LEU 122 - HE22 GLN 59 lone 0 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 359 OK 75 100 - 75 - 835/3.5=11, 164=10...(24) H GLN 59 + HE22 GLN 59 OK 66 100 - 66 - 6.9=27, 835/3.5=14...(11) H ALA 116 + HE22 GLN 359 OK 57 97 - 59 - 2.9/856=10, ~1658=7...(17) H ALA 116 + HE22 GLN 59 OK 48 97 - 50 - 2.9/856=9, ~1658=7...(14) H LEU 89 - HE22 GLN 359 OK 19 95 - 20 - 1129/3.5=3, 165/1.7=2...(8) H GLN 101 - HE22 GLN 359 OK 18 100 - 18 - 1129/3.5=2, 165/1.7=2...(7) H GLN 101 - HE22 GLN 59 OK 18 100 - 18 - 165/1.7=2, 1129/3.5=2...(7) H LEU 89 - HE22 GLN 59 OK 17 95 - 18 - 1129/3.5=3, 165/1.7=2...(8) H LEU 68 - HE22 GLN 359 OK 12 87 - 13 - 4.0/855=2, 4.5/2509=1...(4) H LEU 68 - HE22 GLN 59 OK 11 87 - 12 - 4.0/855=2, 4.5/2509=1...(4) H GLY 127 - HE22 GLN 359 lone 4 100 - 4 - H GLY 127 - HE22 GLN 59 lone 3 100 - 3 - Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 2 out of 6 assignments used, quality = 0.88: HE22 GLN 59 + HE21 GLN 59 OK 85 85 - 100 - 1.7=100 HE22 GLN 59 + HE21 GLN 359 OK 20 85 - 23 - 166=7, 3.5/829=3, ~166=2...(11) H LEU 96 - HE21 GLN 359 lone 7 100 - 7 - 3.8/849=1, 452=1 H LEU 96 - HE21 GLN 59 lone 7 100 - 7 - 3.8/849=1, 452=1 QD PHE 92 - HE21 GLN 359 lone 6 92 - 6 - QD PHE 92 - HE21 GLN 59 lone 5 92 - 6 - 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 58 100 - 58 - 3.8/836=11, 3.6/832=10...(15) HA GLU 125 - H GLN 359 OK 11 83 - 13 - 123/4.0=3, 119/4.0=2...(6) HA GLU 125 - H GLN 59 OK 11 83 - 13 - 123/4.0=3, 119/4.0=2...(5) HA ARG 78 - H GLN 359 lone 4 76 - 5 - HA ARG 78 - H GLN 59 lone 4 76 - 5 - Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.54 A): 0 out of 16 assignments used, low quality = 0.45: HA3 GLY 57 - H GLN 359 OK 34 92 - 37 - 3.7/832=11, 1.8/831=8...(7) HA3 GLY 57 - H GLN 59 OK 17 92 - 19 - 3.7/832=4, 1.8/831=4...(6) HA PRO 126 - H GLN 359 lone 6 100 - 6 - 1059/4.0=1, 4.8/169=1, 3.6/834=1 HA PRO 126 - H GLN 59 lone 6 100 - 6 - 1059/4.0=1, 4.8/169=1, 3.6/834=1 HA VAL 77 - H GLN 359 lone 3 95 - 3 - 3.0/162=1 HA VAL 77 - H GLN 59 lone 3 95 - 3 - 3.0/162=1 HA PRO 109 - H GLN 59 lone 2 73 - 3 - HA PRO 109 - H GLN 359 lone 2 73 - 3 - HA PHE 47 - H GLN 359 lone 2 98 - 2 - HA PHE 47 - H GLN 59 lone 2 98 - 2 - HA SER 79 - H GLN 59 lone 1 99 - 1 - HA SER 79 - H GLN 359 lone 1 99 - 1 - HA GLU 41 - H GLN 59 lone 1 63 - 1 - HA GLU 41 - H GLN 359 lone 1 63 - 1 - HB2 SER 79 - H GLN 359 lone 1 99 - 1 - HB2 SER 79 - H GLN 59 lone 1 99 - 1 - Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.38 A): 6 out of 10 assignments used, quality = 0.89: H LEU 62 + H GLU 360 OK 56 95 - 60 - 175=16, 4.6/172=9...(12) H LEU 62 + H GLU 60 OK 54 95 - 57 - 175=16, 4.6/172=12...(13) H GLN 64 + H GLU 360 OK 16 78 - 21 - 3.5/863=4, 2247/3.0=3...(8) H GLN 64 + H GLU 60 OK 16 78 - 20 - 3.5/863=3, 2247/3.0=3...(8) H LEU 93 + H GLU 60 OK 10 65 - 16 - 4.8/3295=2, 2215/3.6=2...(7) H LEU 93 + H GLU 360 OK 10 65 - 15 - 4.8/3295=2, 2214/4.0=2...(7) H ALA 102 - H GLU 360 poor 7 71 - 10 - 2.9/864=3, 3.0/1594=2 H LEU 45 - H GLU 360 lone 7 100 - 7 - H ALA 102 - H GLU 60 poor 7 71 - 10 - 2.9/864=3, 3.0/1594=2 H LEU 45 - H GLU 60 lone 7 100 - 7 - Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 2 out of 8 assignments used, quality = 0.72: H ALA 61 + H GLU 60 OK 53 99 - 53 - 4.6=33, 4.4/2251=6...(9) H ALA 61 + H GLU 360 OK 41 99 - 42 - 174=14, 2.9/1671=5...(13) H ARG 123 - H GLU 360 lone 9 99 - 9 - 4.6/863=2, 2252/4.0=2...(5) H ARG 123 - H GLU 60 lone 9 99 - 9 - 4.6/863=2, 2252/4.0=1...(5) H GLY 94 - H GLU 60 lone 5 78 - 7 - 4.6/3295=1 H GLY 94 - H GLU 360 lone 5 78 - 6 - H VAL 77 - H GLU 360 lone 3 90 - 3 - H VAL 77 - H GLU 60 lone 3 90 - 3 - Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 6 out of 8 assignments used, quality = 0.89: H LEU 62 + H ALA 61 OK 57 100 - 57 - 4.6=36, 1670/2.9=11...(9) H LEU 62 + H ALA 361 OK 48 100 - 49 - 177=15, 1670/2.9=6...(13) H GLN 64 + H ALA 361 OK 17 100 - 17 - 4.7/178=6, 2247/3.6=2...(4) H LEU 93 + H ALA 361 OK 15 98 - 15 - 438=3, 1670/2.9=2 H LEU 93 + H ALA 61 OK 15 98 - 15 - 438=3, 1670/2.9=2 H GLN 64 + H ALA 61 OK 14 100 - 14 - 4.7/178=4, 2247/3.6=2...(5) H LEU 45 - H ALA 361 lone 5 93 - 5 - 8147/2.9=2 H LEU 45 - H ALA 61 lone 4 93 - 5 - 8147/2.9=2 Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 3 out of 8 assignments used, quality = 0.81: H GLU 60 + H ALA 61 OK 58 100 - 58 - 4.6=37, 2251/4.4=7...(10) H GLU 60 + H ALA 361 OK 48 100 - 49 - 172=16, 1671/2.9=6...(15) H GLN 105 + H ALA 361 OK 11 100 - 11 - 1671/2.9=2, 1217/4.4=1 H GLN 105 - H ALA 61 lone 9 100 - 9 - 1671/2.9=2 H CYS 69 - H ALA 361 lone 6 98 - 6 - 1671/2.9=1 H GLY 39 - H ALA 361 lone 6 100 - 6 - 638/3.6=1 H CYS 69 - H ALA 61 lone 5 98 - 5 - 1671/2.9=1 H GLY 39 - H ALA 61 lone 4 100 - 4 - 638/3.6=1 Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.12 A): 4 out of 8 assignments used, quality = 0.83: H GLU 60 + H LEU 362 OK 55 98 - 57 - 171=11, 1671/3.5=8...(13) H GLU 60 + H LEU 62 OK 52 98 - 53 - 171=11, 172/4.6=10...(14) H GLN 105 + H LEU 362 OK 12 97 - 12 - 1671/3.5=3, 174/4.5=2 H GLN 105 + H LEU 62 OK 11 97 - 12 - 1671/3.7=2, 174/4.6=1 H CYS 69 - H LEU 362 lone 8 100 - 8 - 1671/3.5=2, 5.0/2513=1...(4) H CYS 69 - H LEU 62 lone 7 100 - 7 - 1671/3.7=2, 5.0/2513=1 H GLY 39 - H LEU 362 lone 5 98 - 5 - 174/4.5=1, 1671/3.5=1 H GLY 39 - H LEU 62 lone 4 98 - 4 - Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 4 out of 10 assignments used, quality = 0.81: H ALA 63 + H LEU 62 OK 53 100 - 53 - 4.6=32, 901/4.0=6...(9) H ALA 63 + H LEU 362 OK 48 100 - 48 - 179=11, 901/3.6=6...(15) H GLU 90 + H LEU 362 OK 13 90 - 15 - 411/3.0=2, 2296/3.6=2...(5) H GLU 90 + H LEU 62 OK 13 90 - 14 - 411/2.9=2, 2296/4.0=1...(5) H ALA 117 - H LEU 362 poor 9 60 - 15 - 3.6/1661=4, 1299/4.7=2...(7) H ALA 117 - H LEU 62 poor 9 60 - 15 - 3.6/1661=4, 1299/4.4=2...(6) H THR 56 - H LEU 362 lone 9 92 - 10 - 4.1/874=3, 3.6/874=2...(4) H THR 56 - H LEU 62 lone 8 92 - 9 - 4.1/874=3, 3.6/874=2...(4) H HIS 51 - H LEU 362 lone 6 99 - 6 - H HIS 51 - H LEU 62 lone 6 99 - 6 - Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 4 out of 8 assignments used, quality = 0.80: H ALA 61 + H LEU 62 OK 51 100 - 51 - 4.6=30, 2.9/1670=10...(9) H ALA 61 + H LEU 362 OK 42 100 - 42 - 173=12, 2.9/1670=5...(11) H GLY 94 + H LEU 62 OK 15 92 - 17 - 422=2, 3.6/1867=1, 8217/4.4=1 H GLY 94 + H LEU 362 OK 15 92 - 17 - 422=2, 178/4.6=1, 3.6/1867=1 H VAL 77 - H LEU 362 lone 3 98 - 3 - H ARG 123 - H LEU 362 lone 3 93 - 4 - H ARG 123 - H LEU 62 lone 3 93 - 3 - H VAL 77 - H LEU 62 lone 3 98 - 3 - Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 0 out of 8 assignments used, low quality = 0.36: H ALA 61 - H ALA 363 OK 23 99 - 23 - 177/4.6=5, 3.6/389=5...(7) H ALA 61 - H ALA 63 OK 17 99 - 18 - 177/4.6=6, 3.6/389=4...(6) H GLY 94 - H ALA 363 lone 6 78 - 7 - 177/4.6=2, 8217/4.6=1 H GLY 94 - H ALA 63 lone 4 78 - 6 - 177/4.6=2 H VAL 77 - H ALA 363 lone 2 90 - 3 - 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): 4 out of 8 assignments used, quality = 0.87: H GLN 64 + H ALA 63 OK 44 99 - 44 - 4.7=23, 3.5/900=13...(8) H LEU 62 + H ALA 363 OK 43 100 - 43 - 176=10, 4.4/905=4...(14) H LEU 62 + H ALA 63 OK 41 100 - 41 - 4.6=23, 4.0/901=5...(8) H GLN 64 + H ALA 363 OK 30 99 - 31 - 180=8, 911/2.9=5...(9) H LEU 93 - H ALA 363 lone 9 97 - 9 - 1173/4.6=2, 4.6/178=1 H LEU 45 - H ALA 363 lone 9 96 - 9 - H LEU 45 - H ALA 63 lone 7 96 - 7 - H LEU 93 - H ALA 63 lone 5 97 - 6 - Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 2 out of 10 assignments used, quality = 0.71: H ALA 63 + H GLN 64 OK 56 99 - 57 - 4.7=32, 900/3.5=16...(10) H ALA 63 + H GLN 364 OK 35 99 - 36 - 179=8, 2.9/911=7...(11) H THR 56 - H GLN 64 poor 10 83 - 12 - 3.0/392=4, 4.1/392=3...(5) H THR 56 - H GLN 364 poor 10 83 - 12 - 3.0/392=4, 4.1/392=3...(4) H GLU 90 - H GLN 64 lone 8 97 - 8 - 202/4.7=2, 1144/3.6=1 H GLU 90 - H GLN 364 lone 8 97 - 8 - 202/4.7=2, 1144/4.0=1 H HIS 51 - H GLN 64 lone 6 97 - 7 - 786/3.6=1, 4.5/80=1, 796/2.9=1 H HIS 51 - H GLN 364 lone 6 97 - 7 - 786/4.0=1, 4.5/80=1, 796/3.0=1 H ALA 117 - H GLN 64 lone 5 73 - 7 - 2.9/392=1 H ALA 117 - H GLN 364 lone 5 73 - 7 - 2.9/392=1 Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 4 out of 6 assignments used, quality = 0.77: H LEU 65 + H GLN 64 OK 48 83 - 59 - 4.7=35, 4.3/909=7...(12) H LEU 65 + H GLN 364 OK 40 83 - 48 - 201=9, 4.3/909=5...(18) H ARG 66 + H GLN 364 OK 15 65 - 22 - 2319/3.6=7, 4.6/201=3...(9) H ARG 66 + H GLN 64 OK 14 65 - 22 - 2319/3.6=7, 4.6/201=4...(8) HE ARG 44 - H GLN 64 poor 10 90 - 11 - 2344/3.6=1, 2346/2.9=1...(6) HE ARG 44 - H GLN 364 poor 10 90 - 11 - 2346/3.0=1, 2344/4.0=1...(4) 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 29 100 - 29 - 183=10, 3.5/912=3...(7) H PHE 50 - HE21 GLN 64 lone 1 68 - 1 - H PHE 50 - HE21 GLN 364 lone 1 68 - 1 - HZ PHE 92 - HE21 GLN 364 lone 1 76 - 1 - HZ PHE 92 - HE21 GLN 64 lone 1 76 - 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 29 99 - 29 - 182=11, 3627/3.5=3...(7) H LEU 122 - HE22 GLN 364 lone 4 95 - 4 - H LEU 122 - HE22 GLN 64 lone 4 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): 5 out of 12 assignments used, quality = 0.92: HB THR 56 + HE22 GLN 364 OK 55 97 - 56 - 2.1/1770=16, ~1772=14...(14) HB THR 56 + HE22 GLN 64 OK 54 97 - 56 - 2.1/1770=16, ~1772=14...(14) HA THR 56 + HE22 GLN 364 OK 30 65 - 47 - 3.2/1770=14, ~1772=11...(12) HA THR 56 + HE22 GLN 64 OK 30 65 - 46 - 3.2/1770=14, ~1772=11...(12) HA ALA 55 + HE22 GLN 364 OK 23 100 - 23 - 2.1/927=7, ~918=6...(7) HA ALA 55 - HE22 GLN 64 OK 23 100 - 23 - 2.1/927=7, ~918=6...(7) HA LEU 122 - HE22 GLN 364 OK 13 57 - 22 - 185/1.7=4, 2349/3.5=3...(9) HA LEU 122 - HE22 GLN 64 OK 13 57 - 22 - 185/1.7=3, 2349/3.5=3...(9) HB2 SER 111 - HE22 GLN 364 lone 3 60 - 5 - HB2 SER 111 - HE22 GLN 64 lone 3 60 - 5 - HA3 GLY 110 - HE22 GLN 364 lone 2 100 - 2 - HA3 GLY 110 - HE22 GLN 64 lone 2 100 - 2 - Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 4 out of 14 assignments used, quality = 0.93: HB THR 56 + HE21 GLN 364 OK 64 100 - 64 - 2.1/1772=16, 2118=13...(17) HB THR 56 + HE21 GLN 64 OK 64 100 - 64 - 2.1/1772=16, 2118=13...(17) HA LEU 122 + HE21 GLN 364 OK 25 78 - 32 - 2349/3.5=4, 3.0/917=4...(13) HA ALA 55 + HE21 GLN 364 OK 24 98 - 25 - 2.1/918=8, ~927=5...(7) HA LEU 122 - HE21 GLN 64 OK 24 78 - 31 - 2349/3.5=4, 3.0/917=4...(13) HA ALA 55 - HE21 GLN 64 OK 24 98 - 25 - 2.1/918=8, ~927=5...(7) HA ALA 61 - HE21 GLN 364 poor 10 63 - 15 - ~870=3, 3.6/188=3...(5) HA ALA 61 - HE21 GLN 64 poor 9 63 - 14 - 3.6/188=3, 2349/3.5=2...(5) HB2 SER 111 - HE21 GLN 364 lone 5 81 - 6 - 2349/3.5=1 HB2 SER 111 - HE21 GLN 64 lone 5 81 - 6 - HA ARG 108 - HE21 GLN 64 lone 3 65 - 5 - HA ARG 108 - HE21 GLN 364 lone 3 65 - 5 - HA3 GLY 110 - HE21 GLN 364 lone 2 99 - 2 - HA3 GLY 110 - HE21 GLN 64 lone 2 99 - 2 - 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 61 96 - 64 - 2.2/187=17, 106=10...(13) QD PHE 92 + H LEU 62 OK 54 96 - 56 - 2.2/187=15, 147/4.4=7...(13) HE22 GLN 59 + H LEU 362 OK 37 90 - 41 - 857/4.7=8, 3.9/2214=7...(10) HE22 GLN 59 + H LEU 62 OK 36 90 - 40 - 857/4.4=8, 3.9/2214=7...(9) H LEU 96 - H LEU 362 OK 24 100 - 24 - 2.9/3369=3, 4.6/3357=3...(7) H LEU 96 - H LEU 62 OK 24 100 - 24 - 2.9/3369=3, 4.6/3357=3...(7) Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 2 out of 4 assignments used, quality = 0.84: QE PHE 92 + H LEU 362 OK 64 99 - 64 - 132=13, 1666/3.5=11...(16) QE PHE 92 + H LEU 62 OK 56 99 - 57 - 132=10, 2.2/186=9...(18) HD2 HIS 51 - H LEU 362 lone 5 83 - 6 - HD2 HIS 51 - H LEU 62 lone 5 83 - 6 - Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 3 out of 10 assignments used, quality = 0.94: H GLN 64 + HE21 GLN 64 OK 76 100 - 76 - 6.7=32, 909/4.6=14...(12) H GLN 64 + HE21 GLN 364 OK 68 100 - 69 - 908/3.5=13, 907/3.5=12...(14) H LEU 62 + HE21 GLN 364 OK 26 97 - 27 - 879/3.5=6, 388/1.7=4...(7) H LEU 62 - HE21 GLN 64 OK 25 97 - 26 - 879/3.5=6, 388/1.7=4...(6) H LEU 93 - HE21 GLN 364 OK 14 100 - 14 - 1175/4.6=3, 388/1.7=2...(4) H LEU 93 - HE21 GLN 64 OK 14 100 - 14 - 1175/4.6=3, 388/1.7=2...(5) H LEU 45 - HE21 GLN 64 lone 8 83 - 9 - 3.6/1846=2, 683/3.5=1, 388/1.7=1 H LEU 45 - HE21 GLN 364 lone 8 83 - 9 - 3.6/1846=2, 683/3.5=1, 388/1.7=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 39 99 - 40 - 191=14, ~191=4...(18) H GLU 85 - HE22 GLN 71 lone 1 100 - 1 - H GLU 85 - HE22 GLN 371 lone 1 100 - 1 - H GLN 82 - HE22 GLN 371 lone 1 81 - 2 - H GLN 82 - HE22 GLN 71 lone 1 81 - 2 - H ALA 43 - HE22 GLN 71 lone 1 96 - 1 - H ALA 43 - HE22 GLN 371 lone 1 96 - 1 - H ALA 42 - HE22 GLN 71 lone 0 100 - 0 - H ALA 42 - HE22 GLN 371 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 = 0.27: HA ILE 100 - HE22 GLN 371 OK 15 100 - 15 - 192/1.7=8, ~2622=2...(4) HA ILE 100 - HE22 GLN 71 OK 14 100 - 15 - 192/1.7=8, ~2622=2...(4) HA GLU 90 - HE22 GLN 371 lone 6 76 - 8 - 192/1.7=4 HA GLU 90 - HE22 GLN 71 lone 6 76 - 8 - 192/1.7=4 HD2 PRO 75 - HE22 GLN 371 lone 5 92 - 6 - 192/1.7=3 HD2 PRO 75 - HE22 GLN 71 lone 5 92 - 6 - 192/1.7=3 HB3 SER 79 - HE22 GLN 371 lone 3 87 - 4 - 192/1.7=2 HB3 SER 79 - HE22 GLN 71 lone 3 87 - 4 - 192/1.7=2 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=2 HB3 SER 111 - HE22 GLN 371 lone 2 81 - 2 - HB3 SER 111 - HE22 GLN 71 lone 2 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 39 100 - 40 - 189=13, ~189=4...(18) HE22 GLN 101 - HE21 GLN 371 lone 0 97 - 0 - HE22 GLN 101 - HE21 GLN 71 lone 0 97 - 0 - 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 = 0.25: HA ILE 100 - HE21 GLN 371 OK 13 99 - 14 - 190/1.7=8, ~2622=2, ~2626=2 HA ILE 100 - HE21 GLN 71 OK 13 99 - 13 - 190/1.7=8, ~2622=2, ~2626=2 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 HD2 PRO 75 - HE21 GLN 371 lone 5 87 - 6 - 190/1.7=3 HD2 PRO 75 - HE21 GLN 71 lone 5 87 - 5 - 190/1.7=3 HB3 SER 79 - HE21 GLN 371 lone 4 81 - 5 - 190/1.7=2, 3.6/322=2 HB3 SER 79 - HE21 GLN 71 lone 4 81 - 5 - 190/1.7=2, 3.6/322=2 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 HA ALA 43 - HE21 GLN 71 lone 2 57 - 4 - HA ALA 43 - HE21 GLN 371 lone 2 57 - 4 - 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): 6 out of 10 assignments used, quality = 0.83: H TRP 72 + H GLN 71 OK 53 100 - 53 - 4.6=40, 3.9/275=8...(6) H TRP 72 + H GLN 371 OK 37 100 - 38 - 225=12, 3.6/2630=7...(9) H ARG 103 + H GLN 371 OK 14 99 - 14 - 225=5, 3.0/220=2, 3.8/276=1 H ARG 103 + H GLN 71 OK 14 99 - 14 - 225=4, 3.0/220=2, 3.8/276=1 H ILE 100 + H GLN 371 OK 11 97 - 12 - 225=4, 4.6/286=2...(4) H ILE 100 + H GLN 71 OK 11 97 - 12 - 225=4, 4.6/286=2...(4) HZ2 TRP 72 - H GLN 71 lone 5 93 - 6 - 8.8/225=2 HZ2 TRP 72 - H GLN 371 lone 5 93 - 5 - 8.8/225=1 QE PHE 47 - H GLN 371 lone 5 87 - 6 - 98/4.6=2 QE PHE 47 - H GLN 71 lone 5 87 - 6 - 98/4.5=2 Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 2 out of 10 assignments used, quality = 0.73: H CYS 69 + H ARG 70 OK 57 96 - 60 - 4.6=48, 984/4.6=8...(4) H CYS 69 + H ARG 370 OK 37 96 - 39 - 198=10, 218/3.6=8...(8) H GLN 105 - H ARG 370 poor 9 76 - 12 - 494=2, 3.6/3574=1...(6) H GLN 105 - H ARG 70 poor 9 76 - 11 - 494=2, 3.6/3574=1, 2540/3.6=1 H GLU 60 - H ARG 370 lone 4 78 - 5 - 3.0/196=1 H GLU 60 - H ARG 70 lone 4 78 - 5 - 3.0/196=1 H GLY 39 - H ARG 370 lone 3 78 - 4 - 3.0/196=1 H GLY 39 - H ARG 70 lone 3 78 - 4 - 3.0/196=1 H LEU 65 - H ARG 370 lone 2 63 - 4 - H LEU 65 - H ARG 70 lone 2 63 - 4 - Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.29 A): 8 out of 12 assignments used, quality = 0.87: QE PHE 47 + H ARG 370 OK 36 95 - 38 - 2.2/97=7, 91/4.6=7...(8) QE PHE 47 + H ARG 70 OK 34 95 - 37 - 2.2/97=7, 91/4.6=7, 98=6...(7) H GLU 67 + H ARG 70 OK 21 99 - 21 - 3.0/196=4, 949/3.6=3...(8) H GLU 67 + H ARG 370 OK 20 99 - 21 - 3.0/196=4, 949/3.6=3...(8) HZ2 TRP 72 + H ARG 370 OK 17 89 - 20 - 5.0/136=6, 2538/3.6=3...(7) HH2 TRP 72 + H ARG 370 OK 17 90 - 18 - 4.3/136=7, 200/4.2=3...(6) HZ2 TRP 72 + H ARG 70 OK 17 89 - 19 - 5.0/136=6, 2538/3.6=3...(6) HH2 TRP 72 + H ARG 70 OK 15 90 - 17 - 4.3/136=7, 200/4.6=3...(5) H ARG 103 - H ARG 370 poor 10 71 - 14 - 3.0/196=3, 3.8/3569=2...(4) H ARG 103 - H ARG 70 poor 9 71 - 13 - 3.0/196=3, 3.8/3569=2 H ILE 100 - H ARG 370 lone 8 83 - 9 - 2601/6.1=1 H ILE 100 - H ARG 70 lone 8 83 - 9 - Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 6 out of 16 assignments used, quality = 0.63: HA GLU 67 + H ARG 70 OK 18 97 - 19 - 2481/4.5=6, 3.0/195=3...(7) HA LEU 118 + H ARG 370 OK 17 97 - 17 - 1857=3, 3.8/3922=3...(7) HA LEU 118 + H ARG 70 OK 17 97 - 17 - 1857=3, 3.8/3922=3...(6) HA GLU 67 + H ARG 370 OK 16 97 - 17 - 2481/4.6=4, 3.0/195=3...(6) HA ARG 103 + H ARG 370 OK 12 83 - 14 - 220/4.6=2, 3537=2...(6) HA ARG 103 + H ARG 70 OK 11 83 - 13 - 220/4.5=2, 3537=2...(5) HA GLU 60 - H ARG 370 lone 7 81 - 8 - 2481/4.6=2, 3.0/194=1 HA GLU 60 - H ARG 70 lone 7 81 - 8 - 2481/4.5=2, 3.0/194=1 HA LEU 86 - H ARG 370 lone 7 96 - 7 - HA LEU 86 - H ARG 70 lone 6 96 - 7 - HA3 GLY 39 - H ARG 370 lone 6 98 - 6 - HA3 GLY 39 - H ARG 70 lone 6 98 - 6 - HA GLU 76 - H ARG 370 lone 5 98 - 5 - HA GLU 76 - H ARG 70 lone 5 98 - 5 - HA2 GLY 57 - H ARG 370 lone 2 99 - 2 - HA2 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 - 3.0=100 HA ARG 70 + H ARG 370 OK 60 99 - 61 - 2609=14, 215/3.3=8...(19) HD3 PRO 109 - H ARG 370 OK 18 76 - 24 - 215/3.3=3, 3.0/3704=2...(12) HD3 PRO 109 - H ARG 70 OK 18 76 - 23 - 215/3.2=3, 3.0/3704=2...(12) Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 3.72 A): 4 out of 14 assignments used, quality = 0.81: H ARG 70 + H CYS 69 OK 60 95 - 63 - 4.6=51, 4.6/984=9, 4.6/986=9 H ARG 70 + H CYS 369 OK 38 95 - 41 - 194=13, 3.6/218=8...(7) H VAL 104 + H CYS 369 OK 13 98 - 14 - 637=3, 3.0/3575=2...(6) H VAL 104 + H CYS 69 OK 13 98 - 14 - 637=3, 3.0/3575=2...(6) H LEU 73 - H CYS 69 lone 6 89 - 7 - 2539/3.0=3 H LEU 73 - H CYS 369 lone 6 89 - 6 - 2539/3.0=3 H GLY 121 - H CYS 69 lone 5 98 - 5 - 1320/4.2=1 H GLY 121 - H CYS 369 lone 5 98 - 5 - 1320/4.6=1 H ALA 115 - H CYS 69 lone 2 63 - 4 - H ALA 115 - H CYS 369 lone 2 63 - 4 - H GLU 41 - H CYS 369 lone 2 96 - 2 - H GLU 41 - H CYS 69 lone 2 96 - 2 - H ARG 124 - H CYS 369 lone 0 65 - 0 - H ARG 124 - H CYS 69 lone 0 65 - 0 - Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 3.89 A): 8 out of 12 assignments used, quality = 0.93: QE PHE 47 + H CYS 69 OK 51 95 - 54 - 91=12, 2.2/200=11...(15) QE PHE 47 + H CYS 369 OK 49 95 - 52 - 91=12, 2.2/200=10...(15) H GLU 67 + H CYS 69 OK 27 99 - 27 - 217/4.6=8, 3.3/987=3...(9) H GLU 67 + H CYS 369 OK 26 99 - 26 - 4.6/959=5, 217/4.6=4...(9) HH2 TRP 72 + H CYS 369 OK 14 90 - 16 - ~213=6, 200/4.0=3...(5) HZ2 TRP 72 + H CYS 69 OK 14 89 - 16 - 2538/3.0=3, 186/4.0=2...(5) HH2 TRP 72 + H CYS 69 OK 14 90 - 15 - ~213=5, 200/4.0=3...(5) HZ2 TRP 72 + H CYS 369 OK 13 89 - 15 - 2538/3.0=3, 186/4.0=2...(5) H ILE 100 - H CYS 69 lone 5 83 - 6 - H ARG 103 - H CYS 69 lone 5 71 - 7 - 4.6/198=2 H ILE 100 - H CYS 369 lone 5 83 - 6 - H ARG 103 - H CYS 369 lone 5 71 - 7 - 4.6/198=2 Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 4 out of 4 assignments used, quality = 0.88: QD PHE 47 + H CYS 69 OK 59 90 - 65 - 96=13, 2.2/91=12...(17) QD PHE 47 + H CYS 369 OK 53 90 - 59 - 96=13, 2.2/91=12...(18) HE21 GLN 105 + H CYS 69 OK 22 100 - 22 - 519/3.0=9, 2.3/3605=2...(7) HE21 GLN 105 + H CYS 369 OK 20 100 - 20 - 519/3.0=8, 2.3/3605=2...(7) Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 4 out of 10 assignments used, quality = 0.92: H GLN 64 + H LEU 65 OK 64 100 - 64 - 4.7=39, 3.6/2344=9...(16) H GLN 64 + H LEU 365 OK 55 100 - 56 - 181=12, 2.9/2346=6...(19) H LEU 62 + H LEU 365 OK 29 93 - 32 - 4.4/2315=5, 2.9/2293=4...(14) H LEU 62 + H LEU 65 OK 29 93 - 31 - 4.4/2315=4, 2.9/2293=4...(13) H LEU 93 - H LEU 365 OK 22 100 - 22 - 764/4.0=5, 2399/4.4=3...(7) H LEU 93 - H LEU 65 OK 22 100 - 22 - 764/3.9=5, 2399/4.8=2...(7) H LEU 45 - H LEU 365 poor 8 76 - 11 - 4.8/937=1, 4.6/938=1, 3.6/939=1 H LEU 45 - H LEU 65 poor 8 76 - 11 - 4.8/937=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 - 3 - Peak 202 from n15no.peaks (7.74, 8.63, 120.45 ppm; 4.50 A): 7 out of 10 assignments used, quality = 0.90: H ALA 63 + H LEU 365 OK 45 93 - 48 - 2.9/934=11, 4.7/181=7...(13) H ALA 63 + H LEU 65 OK 44 93 - 47 - 2.9/934=11, 180/4.7=11...(14) H GLU 90 + H LEU 365 OK 34 100 - 34 - 1147/4.4=6, 1148/4.8=5...(11) H GLU 90 + H LEU 65 OK 32 100 - 33 - 1147/4.8=5, 1148/4.9=5...(11) H ALA 117 + H LEU 365 OK 11 87 - 13 - 577/3.6=2, 3.6/206=1, 180/4.7=1 H ALA 117 + H LEU 65 OK 11 87 - 13 - 577/3.6=2, 3.6/206=1, 180/4.7=1 H HIS 51 + H LEU 365 OK 10 89 - 11 - 2406/4.4=3, 786/4.1=3...(4) H HIS 51 - H LEU 65 poor 10 89 - 11 - 2406/4.8=3, 786/4.3=3...(4) H THR 56 - H LEU 365 lone 6 68 - 8 - 4.1/207=3, 180/4.7=2...(4) H THR 56 - H LEU 65 lone 6 68 - 8 - 4.1/207=2, 180/4.7=2...(4) Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 9 out of 22 assignments used, quality = 0.86: HA LEU 62 + H LEU 365 OK 33 92 - 36 - 2293=8, 4.0/2315=7...(12) HA LEU 62 + H LEU 65 OK 32 92 - 35 - 2293=8, 4.0/2315=7...(12) HA ARG 66 + H LEU 365 OK 28 100 - 28 - 2445/4.6=7, 2431/4.4=4...(9) HA ARG 66 + H LEU 65 OK 18 100 - 18 - 2431/4.8=4, 2355/3.9=3...(6) HD3 PRO 112 + H LEU 365 OK 15 97 - 15 - 3754/4.0=2, 2369/4.4=2...(5) HD3 PRO 112 + H LEU 65 OK 14 97 - 15 - 3754/3.9=2, 2369/4.8=1...(5) HA GLU 113 + H LEU 65 OK 12 100 - 12 - 8158=2, 3825/4.6=2 HA GLU 113 + H LEU 365 OK 12 100 - 12 - 8158=2, 3825/4.6=2 HA LYS 80 + H LEU 365 OK 10 99 - 10 - 2861/4.4=3, 2369/4.4=1...(5) HA LYS 80 - H LEU 65 lone 10 99 - 10 - 2861/4.8=2, 2356/3.9=1...(5) HA3 GLY 94 - H LEU 65 lone 6 99 - 6 - HA3 GLY 94 - H LEU 365 lone 6 99 - 6 - HD3 PRO 58 - H LEU 365 lone 5 85 - 6 - HD3 PRO 58 - H LEU 65 lone 5 85 - 5 - HA VAL 104 - H LEU 365 lone 4 100 - 4 - HA VAL 104 - H LEU 65 lone 4 100 - 4 - HD2 PRO 97 - H LEU 365 lone 3 78 - 3 - HD2 PRO 97 - H LEU 65 lone 3 78 - 3 - HA2 GLY 110 - H LEU 365 lone 1 76 - 1 - HA2 GLY 110 - H LEU 65 lone 1 76 - 1 - 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): 2 out of 18 assignments used, quality = 0.99: HA GLN 64 + H LEU 65 OK 99 99 - 100 - 3.6=100 HA GLN 64 + H LEU 365 OK 59 99 - 60 - 2346=13, 3.6/2352=10...(13) HA ALA 63 - H LEU 365 OK 35 97 - 36 - 2.1/934=10, 2319/4.6=9...(7) HA ALA 63 - H LEU 65 OK 34 97 - 35 - 2.1/934=10, 3.6/181=9...(6) HD2 PRO 112 - H LEU 365 lone 6 81 - 8 - 1.8/203=2, 3774/4.0=1 HD2 PRO 112 - H LEU 65 lone 6 81 - 8 - 1.8/203=2, 3774/3.9=1 HD2 PRO 58 - H LEU 65 lone 4 81 - 5 - 213/4.6=1 HD2 PRO 58 - H LEU 365 lone 4 81 - 5 - 213/4.6=1 HA TYR 52 - H LEU 365 lone 4 97 - 4 - HA TYR 52 - H LEU 65 lone 4 97 - 4 - HA PHE 50 - H LEU 365 lone 3 60 - 5 - 2035/4.4=1, 3.6/202=1 HA PHE 50 - H LEU 65 lone 3 60 - 5 - 2035/4.8=1, 3.6/202=1 HA GLU 114 - H LEU 65 lone 2 71 - 3 - 4.8/8158=1 HA GLU 114 - H LEU 365 lone 2 71 - 3 - 4.8/8158=1 HA ARG 74 - H LEU 365 lone 2 83 - 2 - HA ARG 74 - H LEU 65 lone 2 83 - 2 - HA ALA 102 - H LEU 365 lone 2 83 - 2 - HA ALA 102 - H LEU 65 lone 2 83 - 2 - 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 62 99 - 62 - 3.0/930=10, 3.0/933=9...(17) HA LEU 89 - H LEU 365 OK 22 97 - 23 - 3.6/202=3, 3.0/933=2...(11) HA LEU 89 - H LEU 65 OK 22 97 - 22 - 3.6/202=3, 3.0/933=2...(11) HA ALA 116 - H LEU 365 OK 11 100 - 11 - 169/4.0=1, 175/4.0=1...(4) HA ALA 116 - H LEU 65 OK 11 100 - 10 - 169/3.9=1, 175/3.9=1, 3.6/202=1 HA ALA 115 - H LEU 365 lone 7 96 - 8 - 8287/4.4=1 HA ALA 115 - H LEU 65 lone 7 96 - 7 - 8287/4.8=1 QD PRO 38 - H LEU 365 lone 3 100 - 3 - QD PRO 38 - H LEU 65 lone 3 100 - 3 - QA GLY 106 - H LEU 65 lone 1 65 - 2 - QA GLY 106 - H LEU 365 lone 1 65 - 2 - HA GLN 82 - H LEU 365 lone 1 63 - 1 - HA GLN 82 - H LEU 65 lone 1 63 - 1 - HD2 PRO 98 - H LEU 365 lone 0 65 - 1 - HD2 PRO 98 - H LEU 65 lone 0 65 - 1 - Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.64 A): 7 out of 18 assignments used, quality = 0.63: HA ALA 61 + H LEU 365 OK 16 90 - 18 - 3665=5, 3.6/201=5...(5) HA ALA 61 + H LEU 65 OK 15 90 - 17 - 3665=5, 3.6/201=5...(5) HB THR 56 + H LEU 365 OK 14 97 - 15 - 2330/4.1=4, 2103/4.1=3 HB THR 56 + H LEU 65 OK 14 97 - 14 - 2330/4.3=4, 2103/4.3=3 HA LEU 122 + H LEU 365 OK 11 97 - 12 - 2330/4.1=3, 3.0/934=2 HA LEU 122 + H LEU 65 OK 11 97 - 11 - 2330/4.3=3, 3.0/934=2 HA ARG 108 + H LEU 65 OK 11 92 - 12 - 3665=5, 2330/4.3=1 HA ARG 108 - H LEU 365 poor 10 92 - 11 - 3665=4, 2330/4.1=1 HB2 SER 111 - H LEU 365 lone 7 98 - 7 - 4.9/203=2, 2330/4.1=1 HB2 SER 111 - H LEU 65 lone 7 98 - 7 - 4.9/203=2, 2330/4.3=1 HA ALA 55 - H LEU 365 lone 6 81 - 7 - 2116/4.0=1, 2330/4.1=1 HA ALA 55 - H LEU 65 lone 6 81 - 7 - 2116/3.9=1, 2330/4.3=1 HA GLN 107 - H LEU 65 lone 5 65 - 7 - 4.8/3665=3, 3665=2 HA GLN 107 - H LEU 365 lone 4 65 - 6 - 4.8/3665=2, 3665=1 HA3 GLY 110 - H LEU 365 lone 1 83 - 2 - HA3 GLY 110 - H LEU 65 lone 1 83 - 2 - HA ARG 123 - H LEU 365 lone 1 68 - 2 - HA ARG 123 - H LEU 65 lone 1 68 - 2 - Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.31 A): 6 out of 10 assignments used, quality = 0.89: H GLN 64 + H ARG 66 OK 37 100 - 37 - 3.6/2319=14, 181/4.6=10...(10) H GLN 64 + H ARG 366 OK 36 100 - 37 - 3.6/2319=14, 181/4.6=8...(9) H LEU 62 + H ARG 66 OK 29 93 - 31 - 4.4/948=5, 887/5.0=4...(12) H LEU 93 + H ARG 66 OK 28 100 - 28 - 764/4.2=7, 2399/5.0=4...(9) H LEU 62 + H ARG 366 OK 27 93 - 30 - 4.4/948=5, 887/5.0=4...(11) H LEU 93 + H ARG 366 OK 27 100 - 27 - 764/4.4=7, 2399/5.0=4...(8) H LEU 45 - H ARG 66 poor 8 76 - 11 - 4.8/947=2, 4.6/948=2...(5) H LEU 45 - H ARG 366 poor 8 76 - 10 - 4.8/947=2, 4.6/948=1...(4) HE1 HIS 51 - H ARG 66 lone 2 73 - 3 - HE1 HIS 51 - H ARG 366 lone 2 73 - 3 - Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 4 out of 10 assignments used, quality = 0.88: H GLU 67 + H ARG 66 OK 57 100 - 57 - 4.6=38, 952/3.3=9...(11) H GLU 67 + H ARG 366 OK 54 100 - 54 - 210=22, 3.9/2447=7...(13) QE PHE 47 + H ARG 66 OK 22 83 - 26 - 319/5.0=4, 315/4.2=4...(12) QE PHE 47 + H ARG 366 OK 22 83 - 26 - 319/5.0=4, 315/4.4=3...(11) HH2 TRP 72 - H ARG 66 lone 8 98 - 8 - 205/5.0=1 HH2 TRP 72 - H ARG 366 lone 8 98 - 8 - 205/5.0=1 HZ2 TRP 72 - H ARG 66 lone 7 73 - 9 - 191/4.2=1 HZ2 TRP 72 - H ARG 366 lone 6 73 - 9 - 191/4.4=1 H ILE 100 - H ARG 66 lone 5 65 - 7 - 4.0/945=1, 4.6/942=1 H ILE 100 - H ARG 366 lone 5 65 - 7 - 4.0/945=1, 4.6/942=1 Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 2 out of 2 assignments used, quality = 0.78: H ARG 66 + H GLU 67 OK 58 99 - 59 - 4.6=39, 3.3/952=10...(10) H ARG 66 + H GLU 367 OK 49 99 - 49 - 209=14, 2447/4.0=7...(15) 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 66 100 - 66 - 2445=12, 2.5/2447=11...(28) HA LEU 62 - H ARG 66 OK 19 92 - 21 - 4.0/948=3, 2293/4.6=3...(9) HA LEU 62 - H ARG 366 OK 19 92 - 20 - 2293/4.6=3, 4.0/948=3...(9) HA GLU 113 - H ARG 66 OK 18 100 - 18 - 3825=4, 3.0/3831=2...(4) HA GLU 113 - H ARG 366 OK 18 100 - 18 - 3825=4, 3.0/3831=2...(4) HA LYS 80 - H ARG 366 OK 17 99 - 17 - 282/3.1=2, 2861/5.0=2...(4) HA LYS 80 - H ARG 66 OK 17 99 - 17 - 282/3.3=2, 2861/5.0=2, 3.0/941=2 HD3 PRO 112 - H ARG 66 OK 11 97 - 12 - 3754/4.2=2 HD3 PRO 112 - H ARG 366 OK 11 97 - 11 - 3754/4.4=1 HD3 PRO 58 - H ARG 66 lone 6 85 - 7 - 1.8/213=2 HD3 PRO 58 - H ARG 366 lone 6 85 - 7 - 1.8/213=2 HA3 GLY 94 - H ARG 66 lone 5 99 - 5 - HA3 GLY 94 - H ARG 366 lone 4 99 - 5 - 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 66 lone 4 100 - 4 - HA VAL 104 - H ARG 366 lone 4 100 - 4 - HD2 PRO 126 - H ARG 66 lone 1 68 - 1 - HD2 PRO 126 - H ARG 366 lone 1 68 - 1 - HA2 GLY 110 - H ARG 66 lone 1 76 - 1 - HA2 GLY 110 - H ARG 366 lone 1 76 - 1 - Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 2 out of 16 assignments used, quality = 0.96: HA LEU 65 + H ARG 66 OK 93 93 - 100 - 3.6=100 HA LEU 65 + H ARG 366 OK 46 93 - 49 - 3.0/943=8, 168/5.0=7...(14) HA LEU 89 - H ARG 66 OK 19 100 - 19 - 3.0/943=2, 175/4.2=2...(9) HA LEU 89 - H ARG 366 OK 18 100 - 18 - 175/4.4=2, 8287/5.0=2...(8) HA ALA 116 - H ARG 66 OK 11 99 - 11 - 169/4.2=1, 175/4.2=1, 8287/5.0=1 HA ALA 116 - H ARG 366 OK 11 99 - 11 - 169/4.4=1, 175/4.4=1, 8287/5.0=1 HA ALA 115 - H ARG 66 lone 8 100 - 8 - 8287/5.0=1 HA ALA 115 - H ARG 366 lone 8 100 - 8 - 8287/5.0=1 QD PRO 38 - H ARG 66 lone 2 100 - 2 - QD PRO 38 - H ARG 366 lone 2 100 - 2 - HA GLN 59 - H ARG 66 lone 2 73 - 2 - HA GLN 59 - H ARG 366 lone 2 73 - 2 - HA GLN 82 - H ARG 366 lone 2 81 - 2 - HA GLN 82 - H ARG 66 lone 2 81 - 2 - QA GLY 106 - H ARG 366 lone 2 83 - 2 - QA GLY 106 - H ARG 66 lone 2 83 - 2 - Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 3.72 A): 4 out of 16 assignments used, quality = 0.65: HA ALA 63 + H ARG 366 OK 33 100 - 33 - 2319=17, 3.6/208=4...(9) HA ALA 63 + H ARG 66 OK 33 100 - 33 - 2319=16, 3.6/208=4...(9) HA GLN 64 + H ARG 366 OK 14 90 - 16 - 2346/4.6=4, 2.9/208=4...(4) HA GLN 64 + H ARG 66 OK 11 90 - 12 - 2.9/208=4, 214/4.6=2, 4.8/1698=2 HD2 PRO 58 - H ARG 66 lone 8 95 - 9 - 214/4.6=1, 2418/4.3=1 HD2 PRO 58 - H ARG 366 lone 8 95 - 8 - 214/4.6=1, 2418/4.3=1 HA TYR 52 - H ARG 366 lone 7 100 - 7 - 2418/4.3=1, ~793=1 HA TYR 52 - H ARG 66 lone 7 100 - 7 - 2418/4.3=1 HA GLU 114 - H ARG 66 lone 6 89 - 7 - 4.8/3825=2 HA GLU 114 - H ARG 366 lone 6 89 - 7 - 4.8/3825=2 HD2 PRO 112 - H ARG 66 lone 3 60 - 5 - 1.8/211=1 HD2 PRO 112 - H ARG 366 lone 3 60 - 5 - 1.8/211=1 HA ARG 74 - H ARG 366 lone 2 63 - 4 - 214/4.6=1 HA ARG 74 - H ARG 66 lone 2 63 - 4 - 214/4.6=1 HA ALA 102 - H ARG 366 lone 1 63 - 1 - HA ALA 102 - H ARG 66 lone 1 63 - 1 - Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 6 out of 18 assignments used, quality = 0.63: HA ALA 63 + H GLU 367 OK 21 97 - 21 - 2319/4.6=8, 2319/210=2...(7) HA ALA 63 + H GLU 67 OK 20 97 - 20 - 2319/4.6=8, 2418/4.0=2...(7) HA GLN 64 + H GLU 367 OK 15 99 - 16 - 2454/5.0=3, 2453/5.0=2...(5) HA GLN 64 + H GLU 67 OK 15 99 - 15 - 2454/5.0=3, 2453/5.0=2...(5) HD2 PRO 58 + H GLU 67 OK 10 81 - 13 - 1.8/111=2, 3.0/950=1...(4) HD2 PRO 58 + H GLU 367 OK 10 81 - 13 - 1.8/111=2, 3.0/950=1...(4) HA ARG 74 - H GLU 367 poor 9 83 - 11 - 2454/5.0=1, 2453/5.0=1...(4) HA ARG 74 - H GLU 67 poor 9 83 - 11 - 2454/5.0=1, 2453/5.0=1...(4) HA TYR 52 - H GLU 67 lone 5 97 - 5 - 2418/4.0=1 HA TYR 52 - H GLU 367 lone 5 97 - 5 - 2418/4.4=1 HA GLU 114 - H GLU 67 lone 5 71 - 6 - 4.8/3823=1 HA GLU 114 - H GLU 367 lone 4 71 - 6 - HD2 PRO 112 - H GLU 367 lone 3 81 - 4 - HD2 PRO 112 - H GLU 67 lone 3 81 - 4 - HA ALA 102 - H GLU 367 lone 3 83 - 4 - HA ALA 102 - H GLU 67 lone 3 83 - 4 - HA PHE 50 - H GLU 367 lone 1 60 - 1 - HA PHE 50 - H GLU 67 lone 1 60 - 1 - Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 2 out of 16 assignments used, quality = 0.93: HA GLU 67 + H GLU 67 OK 89 89 - 100 - 3.0=100 HA GLU 67 + H GLU 367 OK 34 89 - 39 - 2475=8, 2.5/951=7...(13) HA GLU 60 - H GLU 367 lone 5 63 - 9 - 2475=2, 3.0/951=1 HA GLU 60 - H GLU 67 lone 5 63 - 8 - 2475=2, 3.0/951=1 HA LEU 86 - H GLU 367 lone 5 100 - 5 - HA LEU 86 - H GLU 67 lone 5 100 - 5 - HA2 GLY 57 - H GLU 367 lone 4 95 - 4 - 3.7/214=1 HA2 GLY 57 - H GLU 67 lone 4 95 - 4 - 3.7/214=1 HA LEU 118 - H GLU 367 lone 3 100 - 3 - HA ARG 103 - H GLU 367 lone 3 95 - 3 - HA LEU 118 - H GLU 67 lone 3 100 - 3 - HA ARG 103 - H GLU 67 lone 3 95 - 3 - HA3 GLY 39 - H GLU 67 lone 2 90 - 3 - HA3 GLY 39 - H GLU 367 lone 2 90 - 2 - HA GLU 76 - H GLU 367 lone 2 100 - 2 - HA GLU 76 - H GLU 67 lone 2 100 - 2 - Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.47 A): 2 out of 8 assignments used, quality = 0.61: H LEU 68 + H GLU 67 OK 48 85 - 56 - 4.6=43, 4.0/951=9...(8) H LEU 68 + H GLU 367 OK 25 85 - 30 - 963=8, 3.6/2475=5...(11) H SER 79 - H GLU 367 lone 10 98 - 10 - 1032/5.0=3, 1033/4.0=3 H SER 79 - H GLU 67 lone 10 98 - 10 - 1032/5.0=3, 1033/3.9=3 H LEU 89 - H GLU 367 poor 9 73 - 12 - 2446/3.6=2, 4.1/3164=2 H LEU 89 - H GLU 67 poor 9 73 - 12 - 2446/3.6=2, 4.1/3164=2 H ALA 116 - H GLU 367 poor 7 68 - 10 - 963=2, 2476/5.0=1, 2477/5.0=1 H ALA 116 - H GLU 67 poor 7 68 - 10 - 963=2, 2476/5.0=1, 2477/5.0=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 56 97 - 58 - 2540=12, 3.0/984=10...(14) HD3 ARG 108 - H CYS 369 lone 4 85 - 4 - 3653/4.6=1 HD3 ARG 108 - H CYS 69 lone 4 85 - 4 - 3653/4.6=1 HB2 PHE 92 - H CYS 369 lone 2 73 - 2 - HB2 PHE 92 - H CYS 69 lone 2 73 - 2 - Peak 219 from n15no.peaks (3.99, 8.31, 118.84 ppm; 3.36 A): 2 out of 24 assignments used, quality = 0.97: HA GLN 71 + H GLN 71 OK 95 95 - 100 - 2.9=100 HA GLN 71 + H GLN 371 OK 49 95 - 52 - 2630=13, 3.9/2624=9...(14) HD2 PRO 75 - H GLN 371 OK 19 99 - 19 - 2687/3.6=5, 2594/5.0=3...(6) HD2 PRO 75 - H GLN 71 OK 18 99 - 18 - 2687/3.6=5, 2594/5.0=3...(6) HA ILE 100 - H GLN 371 lone 7 85 - 8 - 3.9/286=2, 3.0/225=2 HA ILE 100 - H GLN 71 lone 7 85 - 8 - 3.9/286=2, 3.0/225=2 HA PHE 92 - H GLN 371 lone 2 100 - 2 - HA PRO 112 - H GLN 371 lone 2 96 - 3 - HA PHE 92 - H GLN 71 lone 2 100 - 2 - HA PRO 112 - H GLN 71 lone 2 96 - 2 - QA GLY 121 - H GLN 371 lone 2 92 - 2 - QA GLY 121 - H GLN 71 lone 2 92 - 2 - HB3 SER 79 - H GLN 371 lone 1 100 - 1 - HB3 SER 79 - H GLN 71 lone 1 100 - 1 - HB3 SER 111 - H GLN 371 lone 1 100 - 1 - HB3 SER 111 - H GLN 71 lone 1 100 - 1 - HA ARG 46 - H GLN 371 lone 1 97 - 1 - HA ARG 46 - H GLN 71 lone 1 97 - 1 - HA GLN 91 - H GLN 371 lone 1 78 - 1 - HA GLN 91 - H GLN 71 lone 1 78 - 1 - HA GLN 105 - H GLN 371 lone 0 87 - 1 - HA GLN 105 - H GLN 71 lone 0 87 - 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): 4 out of 16 assignments used, quality = 0.62: HA GLU 67 + H GLN 71 OK 31 89 - 36 - 2481=12, 4.8/2516=11...(5) HA GLU 67 + H GLN 371 OK 22 89 - 25 - 2481=7, 4.8/2516=6...(5) HA ARG 103 + H GLN 371 OK 16 95 - 17 - 3.0/225=4, 3.0/276=3...(6) HA ARG 103 + H GLN 71 OK 16 95 - 16 - 3.0/225=4, 3.0/276=3...(6) HA LEU 118 - H GLN 371 lone 7 100 - 7 - 196/4.6=3 HA LEU 118 - H GLN 71 lone 7 100 - 7 - 196/4.5=3 HA GLU 60 - H GLN 371 poor 7 63 - 11 - 2481=3, 3.0/2253=2...(5) HA GLU 60 - H GLN 71 poor 7 63 - 11 - 2481=3, 3.0/2253=2...(4) HA LEU 86 - H GLN 371 lone 5 100 - 5 - 196/4.6=1 HA LEU 86 - H GLN 71 lone 5 100 - 5 - 196/4.5=1 HA GLU 76 - H GLN 371 lone 4 100 - 4 - HA GLU 76 - H GLN 71 lone 4 100 - 4 - HA3 GLY 39 - H GLN 371 lone 2 90 - 3 - 196/4.6=1 HA3 GLY 39 - H GLN 71 lone 2 90 - 3 - 196/4.5=1 HA2 GLY 57 - H GLN 371 lone 1 95 - 1 - HA2 GLY 57 - H GLN 71 lone 1 95 - 1 - 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 47 99 - 48 - 215/4.0=8, 197/4.6=7...(11) HD3 PRO 109 - H GLN 371 OK 12 76 - 16 - 215/4.0=3, 2589/5.0=2...(6) HD3 PRO 109 - H GLN 71 OK 12 76 - 15 - 215/4.0=3, 2589/5.0=2...(6) Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.46 A): 4 out of 14 assignments used, quality = 0.79: H ARG 70 + H GLN 71 OK 53 95 - 56 - 4.5=44, 3.2/276=8...(8) H ARG 70 + H GLN 371 OK 30 95 - 32 - 197/3.6=6, 3.0/221=6...(11) H LEU 73 + H GLN 371 OK 20 89 - 23 - 315/4.6=5, 319/3.6=5...(6) H LEU 73 + H GLN 71 OK 18 89 - 21 - 315/4.6=6, 319/3.6=4...(5) H VAL 104 - H GLN 371 lone 9 98 - 9 - 3.6/220=2, 4.6/225=2, 4.3/276=1 H VAL 104 - H GLN 71 lone 9 98 - 9 - 3.6/220=2, 4.6/225=1, 4.3/276=1 H GLY 121 - H GLN 371 lone 5 98 - 5 - 1320/5.0=1 H GLY 121 - H GLN 71 lone 4 98 - 4 - 1320/5.0=1 H GLU 41 - H GLN 371 lone 2 96 - 2 - H GLU 41 - H GLN 71 lone 2 96 - 2 - H ALA 115 - H GLN 371 lone 2 63 - 2 - H ALA 115 - H GLN 71 lone 1 63 - 2 - H ARG 124 - H GLN 371 lone 0 65 - 1 - H ARG 124 - H GLN 71 lone 0 65 - 1 - Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A): 4 out of 12 assignments used, quality = 0.94: H ILE 100 + H GLU 99 OK 81 100 - 81 - 4.6=66, 3453/3.3=16...(10) H ILE 100 + H GLU 399 OK 56 100 - 56 - 224=16, 3.6/2030=9...(12) H ARG 103 + H GLU 399 OK 17 98 - 18 - 224=5, 3435/3.6=4...(6) H ARG 103 + H GLU 99 OK 17 98 - 17 - 224=5, 3435/3.6=4...(6) QE PHE 47 - H GLU 399 lone 4 100 - 4 - QE PHE 47 - H GLU 99 lone 4 100 - 3 - H GLU 67 - H GLU 399 lone 3 78 - 4 - H GLU 67 - H GLU 99 lone 3 78 - 4 - HZ2 TRP 72 - H GLU 399 lone 3 100 - 3 - HZ2 TRP 72 - H GLU 99 lone 3 100 - 3 - H TRP 72 - H GLU 399 lone 2 83 - 2 - H TRP 72 - H GLU 99 lone 2 83 - 2 - Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 4 out of 6 assignments used, quality = 0.87: H GLU 99 + H ILE 100 OK 68 100 - 68 - 4.6=49, 3.3/3453=13...(9) H GLU 99 + H ILE 400 OK 47 100 - 48 - 223=11, 2030/3.6=8...(12) H GLU 99 + H ARG 403 OK 14 99 - 14 - 223=3, 3.6/3435=3...(5) H GLU 99 + H ARG 103 OK 14 99 - 14 - 223=3, 3.6/3435=3...(4) H GLU 99 - H TRP 372 lone 2 90 - 2 - H GLU 99 - H TRP 72 lone 2 90 - 2 - Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.36 A): 6 out of 12 assignments used, quality = 0.81: H GLN 71 + H TRP 72 OK 51 99 - 51 - 4.6=38, 275/3.9=8...(6) H GLN 71 + H TRP 372 OK 36 99 - 37 - 193=11, 2630/3.6=7...(9) H GLN 71 + H ARG 403 OK 13 93 - 14 - 193=4, 220/3.0=2, 276/4.1=1 H GLN 71 + H ARG 103 OK 13 93 - 14 - 193=4, 220/3.0=2, 276/3.8=1 H GLN 71 + H ILE 100 OK 10 89 - 12 - 193=3, 286/4.6=2...(4) H GLN 71 + H ILE 400 OK 10 89 - 12 - 193=3, 286/5.3=1...(4) H TYR 52 - H ILE 400 lone 2 73 - 3 - 6.5/56=2 H TYR 52 - H TRP 372 lone 2 87 - 2 - H TYR 52 - H TRP 72 lone 2 87 - 2 - H TYR 52 - H ILE 100 lone 2 73 - 3 - 6.5/56=1 H TYR 52 - H ARG 403 lone 1 78 - 1 - H TYR 52 - H ARG 103 lone 1 78 - 1 - Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 8 out of 36 assignments used, quality = 0.93: H VAL 104 + H ARG 103 OK 44 88 - 50 - 4.6=29, 3569/3.8=6...(11) H LEU 73 + H TRP 72 OK 42 93 - 45 - 4.7=28, 750/4.1=6...(9) H LEU 73 + H TRP 372 OK 39 93 - 42 - 315=11, 3.6/227=5...(14) H VAL 104 + H ARG 403 OK 26 88 - 30 - 486=6, 3537/3.0=3...(14) H VAL 104 + H ILE 400 OK 19 83 - 24 - 486=4, 737/3.0=4...(9) H VAL 104 + H ILE 100 OK 19 83 - 23 - 486=4, 737/3.0=4...(9) H ARG 70 + H TRP 372 OK 12 90 - 14 - 3.6/247=4, 4.5/225=3...(4) H ARG 70 + H TRP 72 OK 12 90 - 13 - 4.5/225=4, 3.6/247=4, 136/5.7=2 H LEU 73 - H ARG 403 poor 9 85 - 10 - 315=2 H LEU 73 - H ARG 103 lone 8 85 - 10 - 315=2 H LEU 73 - H ILE 400 lone 8 80 - 9 - 315=2 H LEU 73 - H ILE 100 lone 7 80 - 9 - 315=2 H ARG 70 - H ARG 403 lone 5 82 - 7 - 196/3.0=1, 4.5/225=1 H ARG 70 - H ARG 103 lone 5 82 - 6 - 196/3.0=1, 4.5/225=1 H VAL 104 - H TRP 372 lone 4 96 - 5 - H VAL 104 - H TRP 72 lone 4 96 - 4 - H GLY 121 - H TRP 372 lone 4 96 - 4 - 1316/4.0=2 H GLY 121 - H TRP 72 lone 4 96 - 4 - 1316/4.1=2 H GLU 41 - H ILE 400 lone 4 78 - 5 - 737/3.0=1 H GLY 121 - H ARG 403 lone 4 88 - 4 - 619/3.0=2 H GLU 41 - H ILE 100 lone 4 78 - 5 - 737/3.0=1 H GLY 121 - H ARG 103 lone 3 88 - 4 - 619/3.0=1 H ARG 70 - H ILE 100 lone 3 77 - 4 - H ARG 70 - H ILE 400 lone 3 77 - 4 - H GLY 121 - H ILE 400 lone 2 83 - 2 - H GLY 121 - H ILE 100 lone 2 83 - 2 - H GLU 41 - H ARG 403 lone 2 84 - 2 - H GLU 41 - H ARG 103 lone 2 84 - 2 - H ARG 124 - H ILE 400 lone 1 60 - 2 - H ARG 124 - H ILE 100 lone 1 60 - 2 - H ARG 124 - H ARG 403 lone 1 65 - 2 - H GLU 41 - H TRP 372 lone 1 92 - 1 - H ARG 124 - H ARG 103 lone 1 65 - 2 - H GLU 41 - H TRP 72 lone 1 92 - 1 - H ARG 124 - H TRP 372 lone 1 73 - 1 - H ARG 124 - H TRP 72 lone 1 73 - 1 - 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 60 100 - 60 - 3.0/228=10, 3.0/229=10...(14) HA TRP 72 - H ARG 403 lone 5 95 - 5 - 3.6/315=2 HA TRP 72 - H ARG 103 lone 5 95 - 5 - 3.6/315=2 HA TRP 72 - H ILE 400 lone 4 90 - 5 - 3.6/315=1 HA TRP 72 - H ILE 100 lone 4 90 - 4 - 3.6/315=1 Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A): 2 out of 24 assignments used, quality = 0.89: HB3 TRP 72 + H TRP 72 OK 74 100 - 74 - 4.1=61, 1.8/229=14...(8) HB3 TRP 72 + H TRP 372 OK 56 100 - 57 - 1.8/229=11, 231/3.0=9...(13) QB TYR 52 - H ILE 400 lone 6 75 - 8 - 3.9/56=5 HB3 TRP 72 - H ARG 403 lone 5 94 - 5 - 4.5/315=1 HB3 TRP 72 - H ARG 103 lone 5 94 - 5 - 4.5/315=1 QB TYR 52 - H ILE 100 lone 5 75 - 6 - 3.9/56=4 HB3 TRP 72 - H ILE 400 lone 5 90 - 5 - HB3 TRP 72 - H ILE 100 lone 4 90 - 5 - HD3 ARG 78 - H TRP 372 lone 3 100 - 3 - QB TYR 52 - H TRP 372 lone 3 89 - 4 - 3.9/56=1 QB TYR 52 - H TRP 72 lone 3 89 - 4 - 3.9/56=1 HD3 ARG 78 - H TRP 72 lone 3 100 - 3 - QB TYR 52 - H ARG 403 lone 2 80 - 3 - 3.9/56=2 QB TYR 52 - H ARG 103 lone 2 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 103 lone 1 94 - 1 - HD3 ARG 78 - H ARG 403 lone 1 94 - 1 - HB2 ASP 37 - H TRP 372 lone 0 71 - 0 - HB2 ASP 37 - H TRP 72 lone 0 71 - 0 - HB2 ASP 37 - H ILE 100 lone 0 58 - 0 - HB2 ASP 37 - H ILE 400 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 = 0.89: HB2 TRP 72 + H TRP 72 OK 69 100 - 70 - 4.1=57, 1.8/228=14...(5) HB2 TRP 72 + H TRP 372 OK 52 100 - 52 - 1.8/228=10, 228/3.0=8...(12) QD ARG 123 + H ILE 100 OK 13 90 - 14 - 2729/5.0=6, 4023/3.9=1 QD ARG 123 + H ILE 400 OK 12 90 - 13 - 2729/5.0=5, 4023/3.9=1 HB2 TRP 72 - H ILE 400 lone 5 89 - 5 - HB2 TRP 72 - H ILE 100 lone 4 89 - 5 - HB2 TRP 72 - H ARG 403 lone 4 94 - 5 - 4.5/315=1 HB2 TRP 72 - H ARG 103 lone 4 94 - 4 - QD ARG 123 - H ARG 403 lone 4 94 - 4 - QD ARG 123 - H ARG 103 lone 4 94 - 4 - QD ARG 123 - H TRP 372 lone 3 100 - 3 - QD ARG 123 - H TRP 72 lone 3 100 - 3 - Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 4 out of 18 assignments used, quality = 0.83: H ALA 102 + H ARG 103 OK 47 98 - 48 - 4.7=30, 1210/3.6=14...(7) H ALA 102 + H ILE 400 OK 34 96 - 36 - 458=8, 3497/3.0=4...(12) H ALA 102 + H ILE 100 OK 32 96 - 33 - 458=8, 457/4.5=4...(10) H ALA 102 + H ARG 403 OK 29 98 - 30 - 458=7, 1210/3.7=4...(10) H GLY 106 - H ARG 103 lone 6 99 - 6 - 4.7/495=2, 1593/3.6=2 H GLY 106 - H ARG 403 lone 6 99 - 6 - 4.7/495=2, 1593/3.6=2 H GLY 106 - H ILE 400 lone 4 97 - 4 - 4.7/495=1 H GLY 106 - H ILE 100 lone 4 97 - 4 - 4.7/495=1 H ALA 102 - H TRP 372 lone 3 91 - 3 - H ALA 102 - H TRP 72 lone 3 91 - 3 - H LEU 84 - H TRP 372 lone 1 63 - 2 - 137/5.7=1 H LEU 84 - H TRP 72 lone 1 63 - 2 - 137/5.7=1 H LEU 84 - H ILE 400 lone 1 68 - 1 - H LEU 84 - H ILE 100 lone 1 68 - 1 - H GLY 106 - H TRP 372 lone 1 93 - 1 - H GLY 106 - H TRP 72 lone 1 93 - 1 - H LEU 84 - H ARG 403 lone 1 71 - 1 - H LEU 84 - H ARG 103 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 = 0.86: H GLN 101 + H ILE 100 OK 49 95 - 52 - 4.5=26, 474/3.0=6...(14) H GLN 101 + H ILE 400 OK 38 95 - 41 - 454=7, 3.0/244=4...(17) H GLN 101 + H ARG 403 OK 23 92 - 26 - 454=4, 467/4.5=3...(9) H GLN 101 + H ARG 103 OK 22 92 - 24 - 454=4, 467/4.7=4...(8) H LEU 89 + H ILE 100 OK 13 100 - 13 - 454=2, 1677/4.0=1...(4) H LEU 89 + H ILE 400 OK 13 100 - 13 - 454=2, 1677/4.0=1, 3494/3.9=1 H ALA 116 - H ILE 100 lone 5 100 - 5 - H ALA 116 - H ILE 400 lone 5 100 - 5 - H LEU 68 - H ILE 100 lone 5 100 - 5 - H LEU 89 - H ARG 403 lone 5 99 - 5 - H LEU 68 - H ILE 400 lone 5 100 - 5 - H LEU 89 - H ARG 103 lone 5 99 - 5 - H LEU 89 - H TRP 372 lone 4 90 - 5 - 4.1/8236=2 H LEU 89 - H TRP 72 lone 4 90 - 4 - 4.1/8236=2 H GLN 59 - H ILE 100 lone 3 83 - 4 - H GLN 101 - H TRP 372 lone 3 81 - 4 - H GLN 59 - H ILE 400 lone 3 83 - 4 - H LEU 68 - H ARG 403 lone 3 98 - 3 - H GLN 101 - H TRP 72 lone 3 81 - 3 - H LEU 68 - H ARG 103 lone 3 98 - 3 - H ALA 116 - H ARG 403 lone 3 98 - 3 - H ALA 116 - H ARG 103 lone 3 98 - 3 - H GLY 127 - H ILE 100 lone 2 83 - 2 - H GLY 127 - H ILE 400 lone 2 83 - 2 - H GLN 59 - H ARG 403 lone 2 79 - 2 - H GLN 59 - H ARG 103 lone 1 79 - 2 - H LEU 68 - H TRP 72 lone 1 90 - 1 - H LEU 68 - H TRP 372 lone 1 90 - 1 - H ALA 116 - H TRP 372 lone 1 90 - 1 - H ALA 116 - H TRP 72 lone 1 90 - 1 - H GLY 127 - H ARG 403 lone 0 79 - 1 - H GLY 127 - H ARG 103 lone 0 79 - 1 - H GLN 59 - H TRP 72 lone 0 69 - 1 - H GLN 59 - H TRP 372 lone 0 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 = 0.96: QG2 ILE 100 + H ILE 100 OK 65 98 - 67 - 4.0=39, 1617/3.0=10...(13) QD1 ILE 100 + H ILE 100 OK 55 97 - 57 - 5.0=20, 2732/3.0=8...(13) QD1 ILE 100 + H ILE 400 OK 51 97 - 53 - 2.1/233=7, 2732/3.0=7...(20) QG2 ILE 100 + H ILE 400 OK 51 98 - 52 - 1617/3.0=7, 2.1/3495=5...(22) QQG VAL 104 - H ARG 103 OK 24 81 - 30 - 2.8/486=6, 3578/3.0=4...(12) QQG VAL 104 - H ARG 403 OK 24 81 - 30 - 2.8/486=4, 3593/3.7=3...(15) QG2 ILE 100 - H ARG 403 OK 22 96 - 23 - 3.2/3496=2, 2.1/3495=2...(11) QG2 ILE 100 - H ARG 103 OK 21 96 - 23 - 3.2/3496=2, 2.1/3495=2...(9) QD1 ILE 100 - H ARG 403 OK 19 94 - 20 - 2.1/233=2, 3488=2...(7) QD1 ILE 100 - H ARG 103 OK 19 94 - 20 - 2.1/233=2, 3488=2...(7) QQG VAL 104 - H ILE 400 OK 16 85 - 19 - 2.8/486=3, ~737=2...(6) QQG VAL 104 - H ILE 100 OK 16 85 - 19 - 2.8/486=3, ~737=2...(6) QD2 LEU 86 - H ARG 403 OK 14 99 - 15 - 827/3.0=2, 2.1/3081=1 QD2 LEU 86 - H ARG 103 OK 14 99 - 14 - 827/3.0=2, 2.1/3081=1 QG1 VAL 88 - H ILE 100 OK 11 90 - 12 - 8198/4.6=1, 2.1/3164=1 QG1 VAL 88 - H ILE 400 OK 10 90 - 11 - 2.1/3164=1, 8198/5.3=1 QD1 LEU 122 - H ARG 403 poor 10 75 - 13 - 3994=2, 4007/5.3=2, ~4004=1 QD1 LEU 122 - H ARG 103 poor 9 75 - 13 - 3994=2, 4007/5.3=2, ~4004=1 QD2 LEU 122 - H ARG 403 poor 8 73 - 12 - 2.1/3994=3, ~4004=1, 827/3.0=1 HB3 LEU 96 - H ILE 100 poor 8 60 - 14 - 3.1/284=3, 3.1/234=3...(4) QD2 LEU 122 - H ARG 103 poor 8 73 - 11 - 2.1/3994=3, ~4004=1 HB3 LEU 96 - H ILE 400 poor 8 60 - 14 - 3.1/284=3, 3.1/234=3...(4) QD2 LEU 118 - H ARG 403 lone 7 70 - 10 - 887/3.0=1 QD2 LEU 118 - H ARG 103 lone 7 70 - 9 - 887/3.0=1 QD2 LEU 86 - H TRP 372 lone 6 90 - 7 - 224/5.6=2, 3079/4.6=2 QD1 LEU 122 - H ILE 100 lone 6 78 - 8 - 3994=1, 4005/3.0=1 QD2 LEU 86 - H TRP 72 lone 6 90 - 6 - 224/5.8=2, 3079/4.7=2 QD1 LEU 122 - H ILE 400 lone 6 78 - 7 - 3994=1, 4005/3.0=1 QG1 VAL 88 - H TRP 372 lone 6 77 - 7 - 2.1/8236=4 QD2 LEU 122 - H ILE 100 lone 6 76 - 7 - 2.1/3994=2 QD2 LEU 122 - H ILE 400 lone 5 76 - 7 - 2.1/3994=2 QG1 VAL 88 - H TRP 72 lone 5 77 - 7 - 2.1/8236=4 QG2 ILE 100 - H TRP 372 lone 5 86 - 6 - QG2 ILE 100 - H TRP 72 lone 5 86 - 6 - QG2 VAL 77 - H ILE 400 lone 5 100 - 5 - QG2 VAL 77 - H ILE 100 lone 5 100 - 5 - QD2 LEU 86 - H ILE 100 lone 5 100 - 5 - QD2 LEU 86 - H ILE 400 lone 5 100 - 5 - QD1 ILE 100 - H TRP 372 lone 4 84 - 5 - QD1 ILE 100 - H TRP 72 lone 4 84 - 5 - QG2 VAL 77 - H ARG 403 lone 4 98 - 4 - QG1 VAL 77 - H ILE 100 lone 4 96 - 4 - QG1 VAL 77 - H ILE 400 lone 4 96 - 4 - QG2 VAL 77 - H ARG 103 lone 4 98 - 4 - QG1 VAL 88 - H ARG 403 lone 4 87 - 5 - QG1 VAL 88 - H ARG 103 lone 4 87 - 5 - QG1 VAL 77 - H ARG 403 lone 4 93 - 4 - QG1 VAL 77 - H ARG 103 lone 4 93 - 4 - HB3 LEU 96 - H ARG 403 lone 3 57 - 5 - 3.1/234=1, 3.1/284=1 HB3 LEU 96 - H ARG 103 lone 3 57 - 5 - 3.1/234=1, 3.1/284=1 QQG VAL 104 - H TRP 372 lone 2 71 - 3 - ?HB3 LEU 73 - H ARG 403 lone 2 98 - 2 - QQG VAL 104 - H TRP 72 lone 2 71 - 3 - ?HB3 LEU 73 - H ARG 103 lone 2 98 - 2 - ?HB3 LEU 73 - H ILE 100 lone 2 100 - 2 - ?HB3 LEU 73 - H ILE 400 lone 2 100 - 2 - QG2 VAL 77 - H TRP 372 lone 1 89 - 2 - QG2 VAL 77 - H TRP 72 lone 1 89 - 2 - QD2 LEU 118 - H ILE 100 lone 1 73 - 2 - QD2 LEU 118 - H ILE 400 lone 1 73 - 2 - QD2 LEU 118 - H TRP 372 lone 1 60 - 2 - HB3 LEU 96 - H TRP 372 lone 1 49 - 2 - QG1 VAL 77 - H TRP 372 lone 1 83 - 1 - HB3 LEU 96 - H TRP 72 lone 1 49 - 2 - QD2 LEU 118 - H TRP 72 lone 1 60 - 2 - QG1 VAL 77 - H TRP 72 lone 1 83 - 1 - ?HB3 LEU 73 - H TRP 372 lone 1 89 - 1 - ?HB3 LEU 73 - H TRP 72 lone 1 89 - 1 - QD2 LEU 122 - H TRP 372 lone 1 63 - 1 - QD2 LEU 122 - H TRP 72 lone 1 63 - 1 - QD1 LEU 122 - H TRP 372 lone 1 65 - 1 - QD1 LEU 122 - H TRP 72 lone 1 65 - 1 - Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 2 out of 18 assignments used, quality = 0.91: HG13 ILE 100 + H ILE 100 OK 73 100 - 73 - 4.6=44, 2734/3.0=12...(14) HG13 ILE 100 + H ILE 400 OK 67 100 - 67 - 2734/3.0=10, 3490=9...(22) HG13 ILE 100 - H ARG 403 OK 19 98 - 20 - 2.1/3488=3, 3490=3...(7) HG13 ILE 100 - H ARG 103 OK 19 98 - 19 - 2.1/3488=3, 3490=2...(7) HG3 LYS 80 - H ILE 100 OK 16 99 - 16 - 2890=6, 2891/4.5=2...(4) HG3 LYS 80 - H ILE 400 OK 16 99 - 16 - 2890=6, 2891/4.7=2...(4) HG13 ILE 100 - H TRP 72 lone 4 90 - 4 - HG13 ILE 100 - H TRP 372 lone 4 90 - 4 - HG3 LYS 80 - H ARG 403 lone 2 97 - 2 - HG3 LYS 80 - H ARG 103 lone 2 97 - 2 - ?HB3 LEU 73 - H ILE 100 lone 2 97 - 2 - ?HB3 LEU 73 - H ILE 400 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 103 lone 1 95 - 1 - ?HB3 LEU 73 - H ARG 403 lone 1 95 - 1 - ?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): 5 out of 12 assignments used, quality = 0.92: QD1 LEU 96 + H ILE 100 OK 56 92 - 61 - 1609/4.0=15, 2.1/284=11...(15) QD1 LEU 96 + H ILE 400 OK 55 92 - 60 - 1609/4.0=15, 2.1/284=11...(15) QD1 LEU 96 + H ARG 403 OK 31 89 - 36 - 725/4.6=8, 1212/4.5=8...(7) QD1 LEU 96 + H ARG 103 OK 31 89 - 35 - 725/4.6=9, 1212/4.7=6...(7) ?HB3 LEU 73 + H ILE 100 OK 19 78 - 25 - 1609/4.0=4, 1140/4.5=4...(5) ?HB3 LEU 73 - H ILE 400 OK 19 78 - 25 - 1609/4.0=4, 1140/4.7=4...(5) ?HB3 LEU 73 - H ARG 403 OK 13 75 - 18 - 1212/4.5=6, 725/4.6=4 ?HB3 LEU 73 - H ARG 103 OK 12 75 - 17 - 1212/4.7=4, 725/4.6=4 QD1 LEU 96 - H TRP 372 lone 6 78 - 7 - 2.1/284=1 QD1 LEU 96 - H TRP 72 lone 6 78 - 7 - 2.1/284=1 ?HB3 LEU 73 - H TRP 72 lone 1 65 - 2 - ?HB3 LEU 73 - H TRP 372 lone 1 65 - 2 - Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 4 out of 72 assignments used, quality = 0.91: HB ILE 100 + H ILE 100 OK 62 100 - 62 - 3.9=39, 2.9/233=6...(12) HB ILE 100 + H ILE 400 OK 49 100 - 50 - 3495=6, 2.9/233=5...(21) HG2 ARG 103 + H ARG 103 OK 41 87 - 47 - 5.0=20, 448/3.8=7...(10) HG2 ARG 103 + H ARG 403 OK 22 87 - 25 - 3.0/3568=3, 3.0/3566=3...(13) HG2 ARG 103 - H ILE 400 OK 18 90 - 20 - 1.8/3562=2, 3.0/3568=2...(8) HG2 ARG 103 - H ILE 100 OK 17 90 - 19 - 1.8/3562=2, 3548/3.0=2...(8) HB ILE 100 - H ARG 403 OK 17 99 - 17 - 3495=2, 3.0/238=2...(8) HB ILE 100 - H ARG 103 OK 17 99 - 17 - 3495=2, 3.0/238=2...(8) HG LEU 86 - H ARG 403 OK 10 94 - 11 - 2.1/3081=1 HG LEU 86 - H ARG 103 OK 10 94 - 11 - 2.1/3081=1 HG2 ARG 123 - H ILE 100 lone 8 100 - 9 - 2.5/229=1, 3548/3.0=1 HG2 ARG 123 - H ILE 400 lone 8 100 - 8 - 2.5/229=1 HG3 PRO 112 - H ILE 100 lone 7 100 - 7 - 3777/4.0=1 HG3 PRO 112 - H ILE 400 lone 6 100 - 6 - 3777/4.0=1 HB3 ARG 74 - H ILE 100 lone 5 85 - 6 - 3.0/2671=1 HB3 ARG 74 - H ILE 400 lone 5 85 - 6 - 3.0/2671=1 HB3 GLU 41 - H ILE 100 lone 4 81 - 5 - HG LEU 86 - H ILE 100 lone 4 97 - 4 - HG LEU 86 - H ILE 400 lone 4 97 - 4 - HB3 GLU 41 - H ILE 400 lone 4 81 - 5 - HG LEU 87 - H TRP 372 lone 3 87 - 4 - 2.1/8227=2 HG LEU 87 - H TRP 72 lone 3 87 - 4 - 2.1/8227=2 HB ILE 100 - H TRP 72 lone 3 90 - 3 - HB ILE 100 - H TRP 372 lone 3 90 - 3 - HG LEU 86 - H TRP 372 lone 3 84 - 4 - HG LEU 87 - H ILE 100 lone 3 99 - 3 - HG LEU 86 - H TRP 72 lone 3 84 - 4 - HG LEU 87 - H ILE 400 lone 3 99 - 3 - HG2 ARG 123 - H ARG 403 lone 3 98 - 3 - HB3 ARG 74 - H TRP 372 lone 3 71 - 4 - 4.0/291=2 HG2 ARG 123 - H ARG 103 lone 3 98 - 3 - HB3 ARG 74 - H TRP 72 lone 2 71 - 3 - 4.0/291=2 HB3 ARG 74 - H ARG 403 lone 2 81 - 3 - HB3 ARG 74 - H ARG 103 lone 2 81 - 3 - HG LEU 84 - H ILE 100 lone 2 100 - 2 - HG LEU 84 - H ILE 400 lone 2 100 - 2 - HG3 PRO 112 - H ARG 103 lone 2 98 - 2 - HG3 PRO 112 - H ARG 403 lone 2 98 - 2 - HG3 PRO 112 - H TRP 372 lone 2 89 - 2 - HG3 PRO 112 - H TRP 72 lone 2 89 - 2 - HG2 ARG 103 - H TRP 372 lone 2 77 - 2 - HG2 ARG 103 - H TRP 72 lone 2 77 - 2 - HG LEU 87 - H ARG 103 lone 1 96 - 1 - HG LEU 87 - H ARG 403 lone 1 96 - 1 - HG2 ARG 123 - H TRP 372 lone 1 89 - 1 - HG2 ARG 123 - H TRP 72 lone 1 89 - 1 - HG LEU 84 - H ARG 103 lone 1 99 - 1 - HG LEU 84 - H ARG 403 lone 1 99 - 1 - HG LEU 84 - H TRP 372 lone 1 90 - 1 - HG LEU 84 - H TRP 72 lone 1 90 - 1 - HB3 ARG 124 - H ILE 100 lone 1 87 - 1 - HB3 ARG 124 - H ILE 400 lone 1 87 - 1 - HB3 GLU 41 - H ARG 403 lone 1 77 - 1 - HB3 GLU 41 - H ARG 103 lone 1 77 - 1 - HG2 GLN 91 - H ILE 100 lone 1 81 - 1 - HG2 GLN 91 - H ILE 400 lone 1 81 - 1 - HB3 ARG 124 - H ARG 403 lone 0 83 - 1 - HB3 ARG 124 - H ARG 103 lone 0 83 - 1 - HB3 GLU 53 - H ILE 100 lone 0 68 - 1 - HB3 GLU 53 - H ILE 400 lone 0 68 - 1 - HB3 ARG 124 - H TRP 372 lone 0 73 - 1 - HB3 ARG 124 - H TRP 72 lone 0 73 - 1 - HB3 GLU 53 - H ARG 103 lone 0 65 - 1 - HB3 GLU 53 - H ARG 403 lone 0 65 - 1 - HG2 GLN 91 - H ARG 103 lone 0 77 - 0 - HG2 GLN 91 - H ARG 403 lone 0 77 - 0 - HG2 GLN 91 - H TRP 372 lone 0 67 - 0 - HG2 GLN 91 - H TRP 72 lone 0 67 - 0 - HB3 GLU 53 - H TRP 72 lone 0 56 - 0 - HB3 GLU 53 - H TRP 372 lone 0 56 - 0 - HB3 GLU 41 - H TRP 372 lone 0 67 - 0 - HB3 GLU 41 - H TRP 72 lone 0 67 - 0 - Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 6 out of 36 assignments used, quality = 0.92: HG12 ILE 100 + H ILE 100 OK 64 100 - 64 - 4.6=32, 1.8/233=9...(13) HG12 ILE 100 + H ILE 400 OK 59 100 - 59 - 1.8/233=9, 3482/3.0=7...(21) HG12 ILE 100 + H ARG 403 OK 15 98 - 16 - 1.8/233=2, 2.1/3488=2...(6) HG12 ILE 100 + H ARG 103 OK 15 98 - 16 - 1.8/233=2, 2.1/3488=2...(6) QB ALA 43 + H TRP 372 OK 12 51 - 23 - 1632/3.0=7, 1652=4...(6) QB ALA 43 + H TRP 72 OK 12 51 - 23 - 1632/3.0=8, 1652=4...(6) HB3 LEU 122 - H ILE 100 lone 9 96 - 10 - 3.1/3994=2, 423/3.0=1, 429/3.9=1 HB3 LEU 122 - H ILE 400 lone 9 96 - 9 - 3.1/3994=2, 423/3.0=1, 429/3.9=1 QG ARG 74 - H ILE 100 lone 8 100 - 8 - 3.4/2671=1 QG ARG 74 - H ILE 400 lone 8 100 - 8 - 3.4/2671=1 HB3 LEU 122 - H ARG 403 lone 8 93 - 8 - 3.1/3994=3 HB3 LEU 122 - H ARG 103 lone 7 93 - 8 - 3.1/3994=3 QG ARG 66 - H ILE 100 lone 7 97 - 7 - 2412/4.0=1 QG ARG 66 - H ILE 400 lone 7 97 - 7 - 2412/4.0=1 QG ARG 74 - H TRP 372 lone 5 89 - 6 - 4.2/291=2, 286/4.6=1, 3.4/2671=1 HG12 ILE 100 - H TRP 72 lone 5 90 - 6 - 286/4.6=1 HG12 ILE 100 - H TRP 372 lone 5 90 - 6 - 286/4.6=1 QG ARG 74 - H TRP 72 lone 5 89 - 6 - 4.2/291=2, 286/4.6=1 QG ARG 74 - H ARG 403 lone 4 98 - 4 - QG ARG 74 - H ARG 103 lone 4 98 - 4 - QG ARG 66 - H TRP 372 lone 2 85 - 2 - QG ARG 66 - H TRP 72 lone 2 85 - 2 - HB3 LEU 122 - H TRP 372 lone 2 83 - 2 - HB3 LEU 122 - H TRP 72 lone 2 83 - 2 - QG ARG 66 - H ARG 403 lone 1 95 - 1 - QG ARG 66 - H ARG 103 lone 1 95 - 1 - QB ALA 43 - H ILE 100 lone 1 63 - 1 - QB ALA 43 - H ILE 400 lone 1 63 - 1 - QB ALA 43 - H ARG 103 lone 1 60 - 1 - QB ALA 43 - H ARG 403 lone 1 60 - 1 - ?HB3 LEU 73 - H ILE 100 lone 0 51 - 0 - ?HB3 LEU 73 - H ILE 400 lone 0 51 - 0 - ?HB3 LEU 73 - H TRP 372 lone 0 41 - 0 - ?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 48 100 - 48 - 3496=6, 1617/4.0=5...(18) HA ILE 100 - H ARG 403 OK 25 98 - 26 - 3497/4.5=3, 3496=3...(12) HA ILE 100 - H ARG 103 OK 25 98 - 26 - 3496=3, 3497/4.7=3...(12) HD2 PRO 75 - H ILE 100 lone 7 92 - 8 - 3.8/2671=1 HD2 PRO 75 - H ILE 400 lone 7 92 - 8 - 3.8/2671=1 HA PHE 92 - H ILE 100 lone 5 78 - 7 - HA PHE 92 - H ILE 400 lone 5 78 - 7 - HD2 PRO 75 - H TRP 372 lone 5 78 - 6 - 4.8/291=2, 2707/4.6=1 HD2 PRO 75 - H TRP 72 lone 4 78 - 6 - 4.8/291=2, 2707/4.7=1 HD2 PRO 75 - H ARG 403 lone 4 89 - 4 - HD2 PRO 75 - H ARG 103 lone 3 89 - 4 - HA ILE 100 - H TRP 372 lone 3 90 - 4 - HA ILE 100 - H TRP 72 lone 3 90 - 4 - HA PHE 92 - H ARG 403 lone 2 75 - 3 - HA PHE 92 - H ARG 103 lone 2 75 - 3 - HB3 SER 111 - H ILE 100 lone 1 81 - 2 - HB3 SER 111 - H ILE 400 lone 1 81 - 2 - HA GLU 90 - H ILE 100 lone 1 76 - 2 - HA GLU 90 - H ILE 400 lone 1 76 - 2 - HA PHE 92 - H TRP 372 lone 1 65 - 2 - HA PHE 92 - H TRP 72 lone 1 65 - 2 - HA GLU 90 - H ARG 403 lone 1 73 - 2 - HA GLU 90 - H ARG 103 lone 1 73 - 2 - HB3 SER 79 - H ILE 100 lone 1 87 - 1 - HB3 SER 79 - H ILE 400 lone 1 87 - 1 - HB3 SER 111 - H ARG 403 lone 1 77 - 1 - HB3 SER 111 - H ARG 103 lone 1 77 - 1 - HA GLU 90 - H TRP 372 lone 1 63 - 1 - HA GLU 90 - H TRP 72 lone 1 63 - 1 - HB3 SER 79 - H ARG 403 lone 0 83 - 1 - HB3 SER 79 - H ARG 103 lone 0 83 - 1 - HB3 SER 111 - H TRP 72 lone 0 67 - 1 - HB3 SER 111 - H TRP 372 lone 0 67 - 1 - HB3 SER 79 - H TRP 72 lone 0 73 - 0 - HB3 SER 79 - H TRP 372 lone 0 73 - 0 - 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=7...(10) HA GLU 99 + H ILE 100 OK 58 87 - 66 - 3.6=55, 2.5/3453=9...(6) HA ARG 103 - H ARG 403 OK 28 92 - 31 - 3536=3, 3.0/3568=3...(15) HA GLU 99 - H ILE 400 OK 22 87 - 26 - 3.0/224=6, 2.5/3453=4...(9) HA PRO 98 - H ILE 400 OK 20 97 - 21 - 3.6/224=5, 3439/4.6=3...(7) HA PRO 98 - H ILE 100 OK 19 97 - 19 - 3.6/224=7, 3438/4.5=3...(5) HA PRO 98 - H ARG 403 OK 16 99 - 16 - 3437/4.5=3, 3448/3.7=3...(4) HA ARG 103 - H ILE 400 OK 15 89 - 17 - 3.0/3568=2, 3.6/486=2...(7) HA PRO 98 - H ARG 103 OK 15 99 - 15 - 3448/3.6=3, 3437/4.7=3...(4) HA ARG 103 - H ILE 100 OK 15 89 - 17 - 3.0/3568=2, 3.6/486=2...(7) HA LEU 86 - H ARG 403 poor 8 76 - 11 - 3085=1, 446/4.1=1 HA LEU 86 - H ARG 103 poor 8 76 - 11 - 3085=1, 446/3.8=1 HA GLU 99 - H ARG 403 lone 7 90 - 8 - 3.0/224=2, 2033/4.5=1...(4) HA GLU 99 - H ARG 103 lone 7 90 - 7 - 3.0/224=2, 2033/4.7=1, 2031=1 HA LEU 118 - H ARG 403 lone 5 71 - 8 - HA LEU 118 - H ARG 103 lone 5 71 - 7 - HA ARG 103 - H TRP 372 lone 3 84 - 4 - HA ARG 103 - H TRP 72 lone 3 84 - 3 - HA PHE 50 - H ILE 400 lone 2 65 - 3 - HA PHE 50 - H ILE 100 lone 2 65 - 3 - HA LEU 86 - H ILE 100 lone 2 73 - 3 - HA LEU 86 - H ILE 400 lone 2 73 - 3 - HA LEU 86 - H TRP 372 lone 2 68 - 3 - HA LEU 86 - H TRP 72 lone 2 68 - 3 - HA PHE 50 - H ARG 403 lone 1 68 - 2 - HA PRO 98 - H TRP 372 lone 1 93 - 1 - HA PHE 50 - H ARG 103 lone 1 68 - 2 - HA PRO 98 - H TRP 72 lone 1 93 - 1 - HA LEU 118 - H ILE 100 lone 1 68 - 1 - HA LEU 118 - H ILE 400 lone 1 68 - 1 - HA GLU 76 - H ARG 403 lone 1 68 - 1 - HA GLU 76 - H ARG 103 lone 1 68 - 1 - HA GLU 99 - H TRP 372 lone 1 82 - 1 - HA GLU 99 - H TRP 72 lone 1 82 - 1 - HA LEU 118 - H TRP 372 lone 0 63 - 1 - HA LEU 118 - H TRP 72 lone 0 63 - 1 - HA GLU 76 - H ILE 400 lone 0 65 - 1 - HA GLU 76 - H ILE 100 lone 0 65 - 1 - HA PHE 50 - H TRP 372 lone 0 60 - 0 - HA PHE 50 - H TRP 72 lone 0 60 - 0 - HA GLU 76 - H TRP 372 lone 0 60 - 0 - HA GLU 76 - H TRP 72 lone 0 60 - 0 - Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 6 out of 42 assignments used, quality = 0.95: QD ARG 103 + H ARG 103 OK 60 99 - 60 - 5.3=27, 3.4/3568=9...(12) QD ARG 103 + H ARG 403 OK 38 99 - 39 - 3552/3.0=5, 3560=4...(19) HD3 PRO 97 + H ILE 100 OK 35 99 - 36 - 3378/3.9=4, 1614/4.0=4...(12) HD3 PRO 97 + H ILE 400 OK 35 99 - 35 - 3378/3.9=4, 1614/4.0=4...(12) QD ARG 103 + H ILE 400 OK 30 97 - 31 - 3551/3.0=5, 3560=4...(13) QD ARG 103 + H ILE 100 OK 29 97 - 30 - 3551/3.0=5, 3560=3...(13) HA LEU 73 - H TRP 372 OK 25 95 - 27 - 3.0/315=7, 1854/4.6=4...(9) HA LEU 73 - H TRP 72 OK 21 95 - 22 - 3.0/315=9, 4.1/1341=3...(7) HA LEU 73 - H ILE 400 OK 16 98 - 16 - ~3462=2, 3.6/291=1...(9) HA LEU 73 - H ILE 100 OK 16 98 - 16 - ~3462=1, 3.6/291=1...(9) HA LEU 73 - H ARG 403 OK 13 100 - 13 - 3.0/315=1, 445/3.0=1...(4) HA LEU 73 - H ARG 103 OK 13 100 - 13 - 3.0/315=1, 449/3.8=1 HD3 PRO 97 - H ARG 403 OK 12 100 - 12 - 4.7/234=1, 4.7/284=1 HD3 PRO 97 - H ARG 103 OK 12 100 - 12 - 4.7/234=1, 4.7/284=1 HD2 ARG 70 - H ILE 100 lone 8 95 - 8 - 2592/3.0=1 HD2 ARG 70 - H ILE 400 lone 8 95 - 8 - 2592/3.0=1 HD2 ARG 70 - H TRP 372 lone 7 90 - 7 - 274/4.6=2, 2592/3.6=1 HD2 ARG 70 - H ARG 403 lone 7 97 - 7 - HD2 ARG 70 - H TRP 72 lone 7 90 - 7 - 274/4.6=2, 2592/3.6=2 HD2 ARG 70 - H ARG 103 lone 7 97 - 7 - QD ARG 103 - H TRP 372 lone 5 93 - 6 - QD ARG 103 - H TRP 72 lone 5 93 - 5 - HD3 PRO 97 - H TRP 372 lone 5 95 - 5 - QD ARG 46 - H ARG 403 lone 5 90 - 5 - HD3 PRO 97 - H TRP 72 lone 5 95 - 5 - QD ARG 46 - H ARG 103 lone 4 90 - 5 - HB2 PHE 50 - H ILE 100 lone 3 77 - 4 - HB2 PHE 50 - H ILE 400 lone 3 77 - 4 - HB2 PHE 50 - H ARG 403 lone 3 81 - 3 - HB2 PHE 50 - H ARG 103 lone 3 81 - 3 - QD ARG 46 - H ILE 100 lone 2 87 - 2 - QD ARG 46 - H ILE 400 lone 2 87 - 2 - QD ARG 124 - H ILE 100 lone 1 85 - 2 - QD ARG 124 - H ILE 400 lone 1 85 - 2 - HB2 PHE 50 - H TRP 372 lone 1 72 - 2 - HB2 PHE 50 - H TRP 72 lone 1 72 - 2 - QD ARG 124 - H ARG 403 lone 1 89 - 1 - QD ARG 124 - H ARG 103 lone 1 89 - 1 - QD ARG 46 - H TRP 372 lone 1 82 - 1 - QD ARG 46 - H TRP 72 lone 1 82 - 1 - QD ARG 124 - H TRP 372 lone 0 80 - 1 - QD ARG 124 - H TRP 72 lone 0 80 - 1 - Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 6 out of 78 assignments used, quality = 0.67: HB3 GLN 101 + H ILE 400 OK 22 99 - 22 - 3.0/244=4, 1.8/3532=3...(10) HB3 GLN 101 + H ILE 100 OK 20 99 - 20 - 3.0/244=3, 1.8/3532=3...(9) HB3 GLN 101 + H ARG 403 OK 17 100 - 18 - 3530/4.5=3, 3.0/244=3...(8) HB3 GLN 101 + H ARG 103 OK 17 100 - 17 - 3530/4.7=4, 3.0/244=3...(7) HB VAL 104 + H ARG 103 OK 14 95 - 15 - 4.0/486=4, ~3578=2...(5) HB VAL 104 + H ARG 403 OK 12 95 - 13 - 1.9/3583=2, 4.0/486=2...(6) HB VAL 104 - H ILE 400 lone 9 92 - 9 - 4.0/486=2, 1.9/3583=2 HB VAL 104 - H ILE 100 lone 9 92 - 9 - 4.0/486=2, 1.9/3583=1 HB2 LEU 65 - H ILE 400 lone 6 97 - 7 - HB2 LEU 65 - H ILE 100 lone 6 97 - 6 - HG LEU 118 - H ARG 403 lone 6 87 - 7 - 888/3.0=1 HG LEU 122 - H ARG 403 lone 6 87 - 7 - 2.1/3994=2, 4004/3.0=1 HG LEU 118 - H ARG 103 lone 6 87 - 7 - 888/3.0=1 HG LEU 122 - H ARG 103 lone 6 87 - 7 - 2.1/3994=2, 4004/3.0=1 QB ARG 123 - H ILE 100 lone 5 77 - 7 - 2.2/229=1 QB ARG 123 - H ILE 400 lone 5 77 - 6 - 2.2/229=1 HG LEU 122 - H ILE 100 lone 4 83 - 5 - 2.1/3994=1 HG LEU 122 - H ILE 400 lone 4 83 - 5 - 2.1/3994=1 QB ARG 70 - H TRP 72 lone 3 60 - 5 - 4.0/193=4 QB ARG 70 - H TRP 372 lone 3 60 - 5 - 4.0/193=3 HB2 LEU 65 - H ARG 403 lone 3 99 - 3 - HB2 LEU 65 - H ARG 103 lone 3 99 - 3 - QB ARG 70 - H ILE 400 lone 3 65 - 4 - QB ARG 70 - H ARG 403 lone 3 68 - 4 - 4.0/193=1 QB ARG 70 - H ILE 100 lone 3 65 - 4 - QB ARG 70 - H ARG 103 lone 3 68 - 4 - 4.0/193=1 HB3 GLN 101 - H TRP 372 lone 2 95 - 2 - HB3 GLN 101 - H TRP 72 lone 2 95 - 2 - HB2 LEU 65 - H TRP 372 lone 2 93 - 2 - HB2 LEU 65 - H TRP 72 lone 2 93 - 2 - HB3 GLU 125 - H ILE 100 lone 2 85 - 2 - HB3 GLU 125 - H ILE 400 lone 2 85 - 2 - QB ARG 123 - H ARG 403 lone 2 81 - 2 - QB ARG 123 - H ARG 103 lone 1 81 - 2 - HB VAL 104 - H TRP 372 lone 1 87 - 1 - HB VAL 104 - H TRP 72 lone 1 87 - 1 - HB2 LEU 93 - H ILE 400 lone 1 75 - 1 - HB2 LEU 93 - H ILE 100 lone 1 75 - 1 - QB ARG 123 - H TRP 372 lone 1 72 - 1 - HB3 GLU 125 - H ARG 403 lone 1 89 - 1 - HB3 GLU 125 - H ARG 103 lone 1 89 - 1 - QB ARG 123 - H TRP 72 lone 1 72 - 1 - QB ARG 46 - H ARG 403 lone 1 63 - 1 - QB ARG 46 - H ARG 103 lone 1 63 - 1 - HB2 LEU 93 - H ARG 403 lone 1 78 - 1 - HG LEU 118 - H ILE 100 lone 1 83 - 1 - HG LEU 118 - H ILE 400 lone 1 83 - 1 - HB2 LEU 93 - H ARG 103 lone 1 78 - 1 - HB2 GLU 53 - H TRP 372 lone 1 72 - 1 - HB2 GLU 53 - H TRP 72 lone 1 72 - 1 - HB3 PRO 126 - H ILE 400 lone 1 57 - 1 - HB3 PRO 126 - H ILE 100 lone 1 57 - 1 - HG LEU 122 - H TRP 372 lone 1 78 - 1 - HG LEU 122 - H TRP 72 lone 1 78 - 1 - HG LEU 118 - H TRP 372 lone 1 78 - 1 - HG LEU 118 - H TRP 72 lone 1 78 - 1 - HB2 GLU 53 - H ILE 100 lone 1 77 - 1 - HB2 GLU 53 - H ILE 400 lone 1 77 - 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 ARG 103 lone 0 81 - 1 - HB2 GLU 53 - H ARG 403 lone 0 81 - 1 - HB3 PRO 126 - H ARG 103 lone 0 60 - 1 - HB3 PRO 126 - H ARG 403 lone 0 60 - 1 - HB2 LEU 93 - H TRP 372 lone 0 70 - 1 - HB2 LEU 93 - H TRP 72 lone 0 70 - 1 - HB3 GLU 81 - H TRP 372 lone 0 87 - 0 - HB3 GLU 81 - H TRP 72 lone 0 87 - 0 - QB ARG 46 - H TRP 372 lone 0 55 - 1 - QB ARG 46 - H TRP 72 lone 0 55 - 1 - HB3 GLU 81 - H ILE 100 lone 0 92 - 0 - HB3 GLU 81 - H ILE 400 lone 0 92 - 0 - HB3 GLU 81 - H ARG 103 lone 0 95 - 0 - HB3 GLU 81 - H ARG 403 lone 0 95 - 0 - HB3 GLU 125 - H TRP 372 lone 0 80 - 0 - HB3 GLU 125 - H TRP 72 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 = 0.81: QB ALA 102 + H ARG 103 OK 64 100 - 64 - 3.6=57, 1210/4.7=7...(4) QB ALA 102 + H ARG 403 OK 23 100 - 24 - 1794=6, 2.9/230=4...(7) QB ALA 102 + H ILE 400 OK 18 98 - 19 - 2.9/230=5, 1794=4...(5) QB ALA 102 + H ILE 100 OK 17 98 - 18 - 2.9/230=4, 1794=4...(5) HB3 LEU 118 - H ARG 403 poor 8 76 - 11 - 3558/3.0=3, 727/4.6=2 HB3 LEU 118 - H ARG 103 poor 8 76 - 11 - 3558/3.0=3, 727/4.6=2 QB ALA 55 - H TRP 72 lone 5 90 - 6 - 1705=4 QB ALA 55 - H TRP 372 lone 5 90 - 5 - 1705=4 QB ALA 55 - H ARG 103 lone 3 97 - 4 - QB ALA 55 - H ARG 403 lone 3 97 - 3 - QB ALA 42 - H TRP 72 lone 3 95 - 4 - 4.6/1652=3 QB ALA 42 - H TRP 372 lone 3 95 - 3 - 4.6/1652=3 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 100 lone 2 95 - 2 - QB ALA 55 - H ILE 400 lone 2 95 - 2 - QB ALA 102 - H TRP 372 lone 2 95 - 2 - QB ALA 102 - H TRP 72 lone 2 95 - 2 - QB ALA 42 - H ILE 100 lone 1 99 - 1 - QB ALA 42 - H ILE 400 lone 1 99 - 1 - 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 403 lone 1 71 - 1 - ?HB3 LEU 73 - H ARG 103 lone 1 71 - 1 - HB3 LEU 118 - H TRP 372 lone 1 68 - 1 - HB3 LEU 118 - H TRP 72 lone 1 68 - 1 - ?HB3 LEU 73 - H ILE 100 lone 0 68 - 1 - ?HB3 LEU 73 - H ILE 400 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): 6 out of 36 assignments used, quality = 0.91: QG GLU 99 + H ILE 100 OK 60 93 - 64 - 4.7=43, 2.1/3453=16...(6) QG GLU 99 + H ILE 400 OK 34 93 - 36 - 2.1/3453=7, 4.3/224=6...(9) HG2 GLN 101 + H ILE 400 OK 26 78 - 33 - 3.0/3532=5, 3.9/244=5...(12) HG2 GLN 101 + H ILE 100 OK 24 78 - 31 - 3.0/3532=5, 3.9/244=4...(11) HG2 GLN 101 + H ARG 403 OK 21 75 - 28 - 4097/3.7=4, 3.0/3532=4...(8) HG2 GLN 101 + H ARG 103 OK 21 75 - 28 - 4097/3.6=4, 3.0/3532=4...(8) QG GLU 99 - H ARG 403 poor 9 90 - 10 - 4.3/224=2, 2.1/3453=2...(5) QG GLU 99 - H ARG 103 lone 9 90 - 10 - 4.3/224=2, 2.1/3453=2...(5) HB VAL 88 - H ILE 100 poor 8 60 - 14 - 1613/4.0=2, 2.1/3164=2...(7) HB VAL 88 - H ILE 400 poor 8 60 - 14 - 1613/4.0=2, 2.1/3164=2...(7) HG3 GLU 60 - H ILE 100 lone 5 100 - 4 - 2230/4.6=1 HG3 GLU 60 - H ILE 400 lone 4 100 - 4 - HB VAL 88 - H TRP 372 lone 4 49 - 8 - 2.1/8236=6 HB VAL 88 - H TRP 72 lone 4 49 - 8 - 2.1/8236=6 HB2 LEU 87 - H ILE 100 lone 3 71 - 5 - HG3 GLU 60 - H ARG 403 lone 3 99 - 3 - HB2 LEU 87 - H ILE 400 lone 3 71 - 5 - HG3 GLU 60 - H ARG 103 lone 3 99 - 3 - HB2 LEU 87 - H TRP 372 lone 3 58 - 4 - 3.1/8227=2 HB2 LEU 87 - H TRP 72 lone 2 58 - 4 - 3.1/8227=2 HG2 GLU 67 - H ILE 100 lone 2 78 - 3 - HG2 GLU 67 - H ILE 400 lone 2 78 - 3 - HG2 GLU 67 - H TRP 72 lone 2 65 - 4 - 1361/3.9=1 HG2 GLU 67 - H TRP 372 lone 2 65 - 3 - 1361/4.0=1 HG2 GLN 101 - H TRP 372 lone 2 65 - 3 - HG2 GLN 101 - H TRP 72 lone 2 65 - 3 - HB VAL 88 - H ARG 403 lone 2 57 - 4 - HB VAL 88 - H ARG 103 lone 2 57 - 3 - HG2 GLU 67 - H ARG 403 lone 2 75 - 2 - HG2 GLU 67 - H ARG 103 lone 2 75 - 2 - QG GLU 99 - H TRP 372 lone 1 80 - 2 - HB2 LEU 87 - H ARG 403 lone 1 68 - 2 - HB2 LEU 87 - H ARG 103 lone 1 68 - 2 - QG GLU 99 - H TRP 72 lone 1 80 - 2 - HG3 GLU 60 - H TRP 372 lone 1 90 - 1 - HG3 GLU 60 - H TRP 72 lone 1 90 - 1 - Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 3.80 A): 4 out of 12 assignments used, quality = 0.89: HA GLN 101 + H ILE 400 OK 49 94 - 53 - 3522=8, 471/4.7=7...(16) HA GLN 101 + H ILE 100 OK 46 94 - 49 - 3.0/231=8, 3522=7...(13) HA GLN 101 + H ARG 403 OK 38 97 - 40 - 485/4.5=6, 3526/4.6=6...(9) HA GLN 101 + H ARG 103 OK 36 97 - 38 - 3.6/230=8, 3526/4.6=6...(8) HD3 PRO 109 - H ARG 103 poor 7 65 - 11 - 738/4.6=2, 3673/3.6=2...(4) HD3 PRO 109 - H ARG 403 poor 7 65 - 11 - 3673/3.6=2, 738/4.6=2...(4) HA GLN 101 - H TRP 372 lone 6 89 - 6 - HA GLN 101 - H TRP 72 lone 6 89 - 6 - HD3 PRO 109 - H ILE 400 lone 3 62 - 4 - HD3 PRO 109 - H ILE 100 lone 3 62 - 4 - HD3 PRO 109 - H TRP 372 lone 1 58 - 2 - HD3 PRO 109 - H TRP 72 lone 1 58 - 2 - Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 12 out of 84 assignments used, quality = 0.94: HD2 PRO 97 + H ILE 100 OK 41 97 - 42 - 3375/4.6=7, 4.7/284=6...(13) HD2 PRO 97 + H ILE 400 OK 41 97 - 42 - 3375/5.3=6, 4.7/284=5...(13) HA VAL 104 + H ARG 103 OK 23 65 - 35 - 3.0/486=10, 2.3/3583=5...(10) HA VAL 104 + H ARG 403 OK 23 65 - 35 - 3.0/486=6, 2.3/3583=6...(12) HD3 PRO 98 + H ILE 400 OK 22 94 - 24 - 3445/4.6=8, 3.6/3435=5...(5) HD3 PRO 98 + H ILE 100 OK 18 94 - 19 - 3.6/3435=4, 3.8/3416=4...(6) HA VAL 104 + H ILE 400 OK 17 62 - 27 - 3.0/486=5, 2.3/3583=4...(9) HA VAL 104 + H ILE 100 OK 17 62 - 27 - 3.0/486=5, 2.3/3583=4...(9) HD2 PRO 97 + H ARG 403 OK 13 99 - 14 - 4.7/234=2, 4.7/284=2...(6) HD2 PRO 97 + H ARG 103 OK 13 99 - 14 - 4.7/234=2, 4.7/284=2...(6) HD3 PRO 98 + H ARG 403 OK 10 97 - 11 - 3.6/3435=4, 2.3/3418=1...(4) HD3 PRO 98 + H ARG 103 OK 10 97 - 11 - 3.6/3435=3, 2.3/3418=1 HD3 PRO 112 - H ILE 100 poor 10 83 - 12 - 3483/3.9=1, 1616/4.0=1 HD3 PRO 112 - H ILE 400 poor 10 83 - 11 - 3483/3.9=1, 1616/4.0=1 HD3 PRO 58 - H ILE 100 lone 8 96 - 8 - 2160/56=1 HD3 PRO 58 - H ILE 400 lone 8 96 - 8 - 2160/56=1 HA ARG 66 - H ILE 100 poor 7 70 - 10 - 2430/4.0=1, 183/4.6=1 HA ARG 66 - H ILE 400 lone 7 70 - 10 - 2430/4.0=1 HA GLU 54 - H TRP 72 lone 6 93 - 7 - 4.5/1705=5 HA GLU 54 - H TRP 372 lone 6 93 - 6 - 4.5/1705=5 HA GLU 54 - H ILE 100 lone 6 97 - 6 - 2183/56=2, 2183/56=1 HA GLU 54 - H ILE 400 lone 5 97 - 5 - 2183/56=2, 2183/56=1 HD2 PRO 97 - H TRP 372 lone 5 93 - 5 - HD2 PRO 97 - H TRP 72 lone 5 93 - 5 - HD2 PRO 126 - H ILE 100 lone 4 99 - 4 - HD2 PRO 126 - H ILE 400 lone 4 99 - 4 - HA ARG 48 - H ILE 100 lone 4 95 - 4 - 2001/4.5=2, 2.5/1994=1 HA ARG 48 - H ILE 400 lone 4 95 - 4 - 2001/4.7=2, 2.5/1994=1 HD3 PRO 112 - H ARG 403 lone 3 87 - 4 - HD3 PRO 112 - H ARG 103 lone 3 87 - 4 - HD2 PRO 40 - H TRP 372 lone 3 72 - 4 - 1552/4.0=2 HD3 PRO 58 - H ARG 103 lone 3 98 - 3 - HD3 PRO 58 - H ARG 403 lone 3 98 - 3 - HA GLU 113 - H ILE 100 lone 3 65 - 5 - HD2 PRO 40 - H TRP 72 lone 3 72 - 4 - 1552/4.1=2 HA GLU 113 - H ILE 400 lone 3 65 - 4 - HA GLU 54 - H ARG 103 lone 3 99 - 3 - HA GLU 54 - H ARG 403 lone 3 99 - 3 - HA ARG 66 - H TRP 72 lone 3 65 - 4 - HA ARG 66 - H TRP 372 lone 3 65 - 4 - HA VAL 104 - H TRP 372 lone 2 58 - 4 - HD3 PRO 98 - H TRP 372 lone 2 89 - 2 - HA VAL 104 - H TRP 72 lone 2 58 - 4 - HD3 PRO 98 - H TRP 72 lone 2 89 - 2 - HD3 PRO 112 - H TRP 372 lone 2 78 - 3 - HD3 PRO 112 - H TRP 72 lone 2 78 - 3 - HD2 PRO 126 - H ARG 103 lone 2 100 - 2 - HD2 PRO 126 - H ARG 403 lone 2 100 - 2 - HD3 PRO 58 - H TRP 372 lone 2 91 - 2 - HD3 PRO 58 - H TRP 72 lone 2 91 - 2 - HA ARG 66 - H ARG 103 lone 2 73 - 2 - HA ARG 66 - H ARG 403 lone 2 73 - 2 - HA GLU 113 - H ARG 103 lone 1 68 - 2 - HA GLU 113 - H ARG 403 lone 1 68 - 2 - HA2 GLY 110 - H ILE 100 lone 1 98 - 1 - HA2 GLY 110 - H ILE 400 lone 1 98 - 1 - HA GLU 81 - H ILE 100 lone 1 96 - 1 - HA GLU 81 - H ILE 400 lone 1 96 - 1 - HA ARG 48 - H ARG 403 lone 1 97 - 1 - HA ARG 48 - H ARG 103 lone 1 97 - 1 - HD2 PRO 40 - H ILE 400 lone 1 77 - 1 - HA GLU 113 - H TRP 372 lone 1 60 - 2 - HA GLU 113 - H TRP 72 lone 1 60 - 2 - HD2 PRO 40 - H ILE 100 lone 1 77 - 1 - HD2 PRO 126 - H TRP 372 lone 1 95 - 1 - HD2 PRO 126 - H TRP 72 lone 1 95 - 1 - HA2 GLY 110 - H ARG 103 lone 1 100 - 1 - HA2 GLY 110 - H ARG 403 lone 1 100 - 1 - HD2 PRO 40 - H ARG 403 lone 1 81 - 1 - HD2 PRO 40 - H ARG 103 lone 1 81 - 1 - HA ARG 48 - H TRP 372 lone 1 90 - 1 - HA ARG 48 - H TRP 72 lone 1 90 - 1 - HA GLU 81 - H ARG 103 lone 1 98 - 1 - HA GLU 81 - H ARG 403 lone 1 98 - 1 - HA2 GLY 110 - H TRP 72 lone 1 94 - 1 - HA2 GLY 110 - H TRP 372 lone 1 94 - 1 - HA GLU 81 - H TRP 372 lone 1 91 - 1 - HA GLU 81 - H TRP 72 lone 1 91 - 1 - QA GLY 128 - H ILE 100 lone 1 90 - 1 - QA GLY 128 - H ILE 400 lone 1 90 - 1 - QA GLY 128 - H ARG 403 lone 0 93 - 0 - QA GLY 128 - H ARG 103 lone 0 93 - 0 - QA GLY 128 - H TRP 72 lone 0 85 - 0 - QA GLY 128 - H TRP 372 lone 0 85 - 0 - Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 6 out of 30 assignments used, quality = 0.72: HB2 PRO 97 + H ILE 100 OK 31 77 - 40 - 2727/5.0=7, 3458/3.9=6...(12) HB2 PRO 97 + H ILE 400 OK 31 77 - 40 - 2727/5.0=7, 3458/3.9=6...(13) HB2 CYS 69 + H TRP 372 OK 14 95 - 15 - 3.0/247=9, 2561/8236=1 HB2 CYS 69 + H TRP 72 OK 14 95 - 14 - 3.0/247=8, 2561/8236=1 HD3 ARG 44 + H TRP 372 OK 11 94 - 12 - 1836/7.5=4, 1832/5.6=3...(4) HD3 ARG 44 + H TRP 72 OK 11 94 - 12 - 1836/7.6=4, 1832/5.8=3...(5) HB2 PRO 97 - H ARG 403 poor 8 81 - 10 - 3416=1, 2.3/3418=1, 2.3/3419=1 HB2 PRO 97 - H ARG 103 poor 8 81 - 10 - 3416=1, 2.3/3418=1, 2.3/3419=1 HB2 CYS 69 - H ARG 403 lone 6 100 - 6 - 2551/4.6=2, 3.0/247=1 HB2 CYS 69 - H ARG 103 lone 6 100 - 6 - 2551/4.6=2, 3.0/247=1 HB2 CYS 69 - H ILE 400 lone 6 99 - 6 - HB2 CYS 69 - H ILE 100 lone 6 99 - 6 - HB3 PHE 50 - H ILE 400 lone 5 94 - 5 - HB3 PHE 50 - H ILE 100 lone 5 94 - 5 - HB2 PRO 97 - H TRP 372 lone 4 72 - 5 - HB2 PRO 97 - H TRP 72 lone 4 72 - 5 - HG2 MET 83 - H TRP 372 lone 3 92 - 4 - HG2 MET 83 - H TRP 72 lone 3 92 - 4 - 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 - HG2 MET 83 - H ILE 100 lone 3 96 - 3 - HD3 ARG 44 - H ILE 100 lone 3 98 - 3 - HD3 ARG 44 - H ILE 400 lone 3 98 - 3 - HG2 MET 83 - H ARG 403 lone 2 99 - 2 - HG2 MET 83 - H ARG 103 lone 2 99 - 2 - HD3 ARG 44 - H ARG 103 lone 2 100 - 2 - HD3 ARG 44 - H ARG 403 lone 2 100 - 2 - HB3 PHE 50 - H TRP 372 lone 2 89 - 2 - HB3 PHE 50 - H TRP 72 lone 2 89 - 2 - Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 2 out of 18 assignments used, quality = 0.65: HA CYS 69 + H TRP 372 OK 42 100 - 42 - 2553/4.0=9, 2537/5.6=7...(13) HA CYS 69 + H TRP 72 OK 40 100 - 40 - 2553/4.1=9, 2536/4.1=7...(13) HB2 PHE 92 - H ILE 400 lone 5 85 - 6 - 4.6/441=1 HB2 PHE 92 - H ILE 100 lone 5 85 - 6 - 4.6/441=1 HA CYS 69 - H ARG 403 lone 5 94 - 5 - 2539/4.6=1 HA CYS 69 - H ARG 103 lone 5 94 - 5 - 2539/4.6=1 HA CYS 69 - H ILE 100 lone 4 90 - 5 - HA CYS 69 - H ILE 400 lone 4 90 - 5 - HB2 PHE 92 - H TRP 372 lone 4 97 - 4 - HB2 PHE 92 - H TRP 72 lone 3 97 - 4 - HD2 ARG 66 - H ILE 100 lone 2 63 - 4 - HD2 ARG 66 - H ILE 400 lone 2 63 - 4 - HD2 ARG 66 - H TRP 372 lone 2 76 - 3 - 3150/8236=1 HD2 ARG 66 - H TRP 72 lone 2 76 - 3 - 3150/8236=1 HB2 PHE 92 - H ARG 403 lone 2 90 - 2 - HB2 PHE 92 - H ARG 103 lone 2 90 - 2 - HD2 ARG 66 - H ARG 403 lone 1 68 - 1 - HD2 ARG 66 - H ARG 103 lone 1 68 - 1 - 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 50 100 - 50 - 128=15, 2.5/135=7...(18) HH2 TRP 72 - HE1 TRP 72 OK 40 63 - 64 - 5.0=55, ~119=6...(6) H TRP 72 - HE1 TRP 72 OK 26 73 - 35 - 7.6=16, ~50=11...(4) H TRP 72 - HE1 TRP 372 OK 20 73 - 27 - ~50=7, 228/5.3=4...(7) HH2 TRP 72 - HE1 TRP 372 OK 18 63 - 29 - 2.5/128=10, 135=5...(9) QE PHE 47 - HE1 TRP 372 lone 7 100 - 7 - QE PHE 47 - HE1 TRP 72 lone 7 100 - 7 - H ILE 100 - HE1 TRP 372 lone 6 99 - 6 - 4.0/259=1 H ILE 100 - HE1 TRP 72 lone 5 99 - 6 - 4.0/259=1 H GLU 67 - HE1 TRP 72 lone 3 87 - 4 - ~138=1 H GLU 67 - HE1 TRP 372 lone 3 87 - 4 - ~138=1 H ARG 103 - HE1 TRP 372 lone 3 95 - 4 - H ARG 103 - HE1 TRP 72 lone 3 95 - 3 - 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 42 100 - 42 - 127=12, 219/5.3=5...(13) H LEU 86 - HE1 TRP 372 OK 27 95 - 29 - 4.3/260=8, 4.0/255=6...(10) H LEU 86 - HE1 TRP 72 OK 27 95 - 29 - 4.3/260=7, 4.0/255=6...(10) HZ PHE 47 - HE1 TRP 372 lone 5 100 - 5 - 90/2.8=1 HZ PHE 47 - HE1 TRP 72 lone 5 100 - 4 - 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 = 0.64: HA LEU 87 + HE1 TRP 372 OK 33 85 - 39 - 121/2.8=13, 120/5.0=11...(10) HA LEU 87 + HE1 TRP 72 OK 32 85 - 38 - 121/2.8=13, 120/5.0=11...(10) HA ALA 95 + HE1 TRP 372 OK 11 89 - 13 - 121/2.8=3, 2.1/258=3...(4) HA ALA 95 + HE1 TRP 72 OK 11 89 - 12 - 121/2.8=3, 2.1/258=3...(4) HA PRO 38 - HE1 TRP 372 lone 9 99 - 9 - 121/2.8=3, 120/5.0=2 HA PRO 38 - HE1 TRP 72 lone 9 99 - 9 - 121/2.8=2, 120/5.0=2 HA CYS 49 - HE1 TRP 372 lone 1 92 - 1 - HA CYS 49 - HE1 TRP 72 lone 1 92 - 1 - Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 4 out of 10 assignments used, quality = 0.98: HB3 TRP 72 + HE1 TRP 72 OK 80 93 - 86 - 5.3=71, ~50=15...(9) HB3 TRP 72 + HE1 TRP 372 OK 63 93 - 68 - 2639/2.6=14, ~2644=11...(15) HA ARG 44 + HE1 TRP 72 OK 52 90 - 58 - 4.0/263=11, ~54=9...(12) HA ARG 44 + HE1 TRP 372 OK 52 90 - 58 - 4.0/263=11, ~54=9...(12) QB PRO 40 - HE1 TRP 372 OK 37 95 - 39 - 1567/2.6=15, ~51=14...(6) QB PRO 40 - HE1 TRP 72 OK 36 95 - 38 - 1567/2.6=14, ~51=13...(5) HG2 GLN 64 - HE1 TRP 372 OK 29 76 - 39 - ~188=8, ~2354=7...(11) HG2 GLN 64 - HE1 TRP 72 OK 29 76 - 38 - ~188=7, ~2354=7...(11) HD3 ARG 78 - HE1 TRP 372 lone 6 76 - 7 - 2801/260=2 HD3 ARG 78 - HE1 TRP 72 lone 6 76 - 7 - 2801/260=2 Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 6 out of 22 assignments used, quality = 0.84: HB2 GLN 64 + HE1 TRP 372 OK 36 93 - 38 - 2342/2.8=9, ~188=6...(11) HB2 GLN 64 + HE1 TRP 72 OK 35 93 - 38 - 2342/2.8=9, ~188=6...(11) HB2 LEU 87 + HE1 TRP 372 OK 24 57 - 42 - 3.0/250=9, ~121=7...(12) HB2 LEU 87 + HE1 TRP 72 OK 24 57 - 42 - 3.0/250=9, ~121=7...(12) HG2 PRO 97 + HE1 TRP 372 OK 18 95 - 19 - 189/2.8=4, 2.3/253=3...(8) HG2 PRO 97 + HE1 TRP 72 OK 18 95 - 19 - 189/2.8=4, 2.3/253=3...(8) HB VAL 88 - HE1 TRP 372 poor 8 68 - 12 - ~224=2, 2.1/259=2...(6) HB VAL 88 - HE1 TRP 72 poor 8 68 - 12 - ~224=2, 2.1/259=2...(6) 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=2 HG2 GLU 41 - HE1 TRP 372 lone 2 85 - 3 - HG2 GLU 41 - HE1 TRP 72 lone 2 85 - 3 - QB GLN 107 - HE1 TRP 372 lone 2 100 - 2 - QB GLN 107 - HE1 TRP 72 lone 2 100 - 2 - HG3 GLU 76 - HE1 TRP 372 lone 2 95 - 2 - HG3 GLU 76 - HE1 TRP 72 lone 2 95 - 2 - QG GLU 125 - HE1 TRP 372 lone 2 99 - 2 - QG GLU 125 - HE1 TRP 72 lone 2 99 - 2 - HG3 GLU 114 - HE1 TRP 372 lone 2 65 - 2 - HG3 GLU 114 - HE1 TRP 72 lone 2 65 - 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 49 78 - 63 - 3.0/263=14, 1836=13...(13) HD3 ARG 44 + HE1 TRP 72 OK 49 78 - 63 - 3.0/263=14, 1836=13...(13) HB2 CYS 69 + HE1 TRP 372 OK 22 92 - 24 - ~2537=10, 186/2.8=3...(6) HB2 CYS 69 + HE1 TRP 72 OK 22 92 - 24 - ~2537=10, 186/2.8=3...(6) HB2 PRO 97 + HE1 TRP 372 OK 18 100 - 18 - 2.3/252=3, 3416/2.8=3...(7) HB2 PRO 97 + HE1 TRP 72 OK 18 100 - 18 - 2.3/252=3, 3416/2.8=3...(7) HG2 MET 83 + HE1 TRP 372 OK 10 98 - 11 - 2949/262=2, 2949/1791=2 HG2 MET 83 + HE1 TRP 72 OK 10 98 - 11 - 2949/262=2, 2949/1791=2 HB3 PHE 50 - HE1 TRP 372 lone 2 63 - 3 - HB3 PHE 50 - HE1 TRP 72 lone 2 63 - 3 - 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, 191/2.8=13...(28) HB3 LEU 86 + HE1 TRP 72 OK 80 99 - 81 - 3.1/260=17, 191/2.8=13...(28) HB3 LEU 65 - HE1 TRP 372 OK 18 100 - 18 - 191/2.8=5, ~192=2...(8) HB3 LEU 65 - HE1 TRP 72 OK 18 100 - 18 - 191/2.8=5, ~192=2...(8) HB3 LEU 89 - HE1 TRP 372 lone 6 97 - 6 - 191/2.8=2, ~189=1 HB3 LEU 89 - HE1 TRP 72 lone 6 97 - 6 - 191/2.8=2, ~189=1 ?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): 4 out of 18 assignments used, quality = 0.83: HB2 ARG 44 + HE1 TRP 372 OK 53 89 - 60 - 3.0/263=16, 3.6/1836=14...(11) HB2 ARG 44 + HE1 TRP 72 OK 53 89 - 60 - 3.0/263=16, 3.6/1836=14...(11) HB3 LEU 68 + HE1 TRP 72 OK 12 100 - 12 - 2524/2.8=3, ~139=3...(4) HB3 LEU 68 + HE1 TRP 372 OK 12 100 - 12 - 2524/2.8=3, ~139=3...(4) HG3 ARG 70 - HE1 TRP 372 lone 7 98 - 7 - ~2601=2, ~2602=2, ~185=1 HG3 ARG 70 - HE1 TRP 72 lone 7 98 - 7 - ~2601=2, ~2602=2, ~185=1 QG ARG 108 - HE1 TRP 372 lone 6 98 - 7 - ~3654=3, ~3657=2 QG ARG 108 - HE1 TRP 72 lone 6 98 - 6 - ~3654=2, ~3657=2 HB3 ARG 78 - HE1 TRP 372 lone 4 98 - 4 - 2781/5.3=1 HB3 ARG 78 - HE1 TRP 72 lone 4 98 - 4 - 2781/5.3=1 HB2 LEU 96 - HE1 TRP 372 lone 2 71 - 3 - HB2 LEU 96 - HE1 TRP 72 lone 2 71 - 3 - HB3 LYS 80 - HE1 TRP 372 lone 2 81 - 3 - HB3 LYS 80 - HE1 TRP 72 lone 2 81 - 3 - QB ALA 117 - HE1 TRP 372 lone 2 100 - 2 - QB ALA 117 - HE1 TRP 72 lone 2 100 - 2 - ?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): 6 out of 16 assignments used, quality = 0.95: QB ALA 43 + HE1 TRP 72 OK 59 99 - 60 - 1651/2.6=18, 1632/6.4=11...(11) QB ALA 43 + HE1 TRP 372 OK 59 99 - 59 - 1651/2.6=18, 1632/6.3=11...(11) QG ARG 48 + HE1 TRP 372 OK 34 100 - 34 - ~1346=5, 1988/2.8=4...(12) QG ARG 48 + HE1 TRP 72 OK 33 100 - 33 - ~1346=6, 1988/2.8=4...(12) QB ALA 95 + HE1 TRP 372 OK 16 100 - 16 - 2.1/250=4, 223/2.6=3...(7) QB ALA 95 + HE1 TRP 72 OK 16 100 - 16 - 2.1/250=4, 223/2.6=3...(7) QG ARG 66 - HE1 TRP 372 lone 5 73 - 7 - QG ARG 66 - HE1 TRP 72 lone 5 73 - 7 - HG2 LYS 80 - HE1 TRP 372 lone 4 99 - 4 - ~2890=1 QG ARG 74 - HE1 TRP 372 lone 4 60 - 6 - ~2671=2, ~185=2 HG2 LYS 80 - HE1 TRP 72 lone 4 99 - 4 - ~2890=1 QG ARG 74 - HE1 TRP 72 lone 4 60 - 6 - ~2671=2, ~185=2 HG LEU 45 - HE1 TRP 372 lone 4 100 - 4 - HG LEU 45 - HE1 TRP 72 lone 4 100 - 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): 2 out of 24 assignments used, quality = 0.92: QD2 LEU 86 + HE1 TRP 372 OK 72 100 - 72 - 2.1/260=17, ~225=12...(22) QD2 LEU 86 + HE1 TRP 72 OK 71 100 - 72 - 2.1/260=17, ~225=12...(22) QG1 VAL 88 - HE1 TRP 372 OK 14 95 - 15 - 8204/7.5=3, 224/2.6=3...(4) QG1 VAL 88 - HE1 TRP 72 OK 14 95 - 14 - 224/2.6=3, 8204/7.6=3...(4) QG2 ILE 100 - HE1 TRP 372 OK 12 99 - 12 - 193/2.8=2, 224/2.6=1, ~193=1 QG2 ILE 100 - HE1 TRP 72 OK 12 99 - 12 - 193/2.8=2, 224/2.6=1, ~193=1 QD1 ILE 100 - HE1 TRP 372 OK 12 93 - 12 - 193/2.8=2, 2729/5.3=1, ~193=1 QD1 ILE 100 - HE1 TRP 72 OK 12 93 - 12 - 193/2.8=2, 2729/5.3=1, ~193=1 QG2 VAL 77 - HE1 TRP 372 lone 4 99 - 4 - QG2 VAL 77 - HE1 TRP 72 lone 4 99 - 4 - QG1 VAL 77 - HE1 TRP 372 lone 4 98 - 4 - QG1 VAL 77 - HE1 TRP 72 lone 4 98 - 4 - QQG VAL 104 - HE1 TRP 372 lone 3 78 - 3 - QQG VAL 104 - HE1 TRP 72 lone 3 78 - 3 - QD2 LEU 118 - HE1 TRP 372 lone 2 81 - 3 - QD2 LEU 118 - HE1 TRP 72 lone 2 81 - 3 - HB3 LEU 96 - HE1 TRP 372 lone 2 68 - 3 - HB3 LEU 96 - HE1 TRP 72 lone 2 68 - 3 - ?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 372 lone 1 68 - 2 - QD2 LEU 122 - HE1 TRP 72 lone 1 68 - 2 - QD1 LEU 122 - HE1 TRP 372 lone 1 71 - 2 - QD1 LEU 122 - HE1 TRP 72 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 68 92 - 74 - 225/2.6=19, 194/2.8=17...(24) QD1 LEU 86 + HE1 TRP 72 OK 68 92 - 74 - 225/2.6=19, 194/2.8=17...(24) ?HB3 LEU 73 - HE1 TRP 372 lone 4 91 - 4 - 194/2.8=1, 225/2.6=1 ?HB3 LEU 73 - HE1 TRP 72 lone 4 91 - 4 - 194/2.8=1, 225/2.6=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 68 98 - 70 - 2.1/262=18, ~227=13...(14) QD1 LEU 73 + HE1 TRP 72 OK 68 98 - 69 - 2.1/262=17, ~227=13...(14) HB3 ARG 44 + HE1 TRP 372 OK 62 100 - 62 - 3.0/263=14, 3.6/1836=12...(15) HB3 ARG 44 + HE1 TRP 72 OK 62 100 - 62 - 3.0/263=14, 3.6/1836=12...(15) QD2 LEU 62 - HE1 TRP 372 OK 14 100 - 14 - 2310/2.8=3, 226/2.6=2...(5) QD2 LEU 62 - HE1 TRP 72 OK 14 100 - 14 - 2310/2.8=3, 226/2.6=2...(5) ?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 = 0.97: QD2 LEU 73 + HE1 TRP 372 OK 83 100 - 83 - 1791=24, 198/2.8=22...(19) QD2 LEU 73 + HE1 TRP 72 OK 83 100 - 83 - 1791=24, 198/2.8=21...(19) 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...(15) HG3 ARG 44 + HE1 TRP 72 OK 70 100 - 70 - 199/2.8=22, 3.0/1836=17...(15) Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 4 out of 26 assignments used, quality = 0.99: HG LEU 86 + HE1 TRP 372 OK 72 90 - 80 - 2.1/260=20, ~225=14...(23) HG LEU 86 + HE1 TRP 72 OK 72 90 - 80 - 2.1/260=20, ~225=14...(23) HB2 LEU 86 + HE1 TRP 372 OK 56 71 - 80 - 3.1/260=17, 1.8/255=15...(25) HB2 LEU 86 + HE1 TRP 72 OK 56 71 - 80 - 3.1/260=17, 1.8/255=15...(25) HG LEU 87 - HE1 TRP 372 OK 40 85 - 48 - ~8227=9, ~192=9...(13) HG LEU 87 - HE1 TRP 72 OK 40 85 - 47 - ~8227=9, ~192=8...(13) QB ARG 48 - HE1 TRP 372 OK 20 99 - 20 - 2.1/258=5, 1994/2.8=5...(6) QB ARG 48 - HE1 TRP 72 OK 20 99 - 20 - 2.1/258=5, 1994/2.8=5...(6) QE MET 83 - HE1 TRP 372 OK 13 90 - 15 - 2937/262=3, 2937/1791=3...(6) QE MET 83 - HE1 TRP 72 OK 13 90 - 15 - 2937/262=3, 2937/1791=3...(6) HB ILE 100 - HE1 TRP 372 OK 10 71 - 14 - 2.1/259=2, ~193=2...(7) HB ILE 100 - HE1 TRP 72 OK 10 71 - 14 - 2.1/259=2, ~193=2...(7) HB3 ARG 74 - HE1 TRP 372 lone 6 99 - 6 - ~2671=2, ~185=1 HB3 ARG 74 - HE1 TRP 72 lone 6 99 - 6 - ~2671=2, ~185=1 HB3 GLU 41 - HE1 TRP 372 lone 6 99 - 6 - ~52=3 HB3 GLU 41 - HE1 TRP 72 lone 6 99 - 6 - ~52=3 HG2 ARG 78 - HE1 TRP 372 lone 4 81 - 5 - HG2 ARG 78 - HE1 TRP 72 lone 4 81 - 5 - HG LEU 84 - HE1 TRP 72 lone 4 60 - 7 - ~3009=2, ~3023=1 HG LEU 84 - HE1 TRP 372 lone 4 60 - 7 - ~3009=2, ~3023=1 HB2 ARG 108 - HE1 TRP 372 lone 2 68 - 4 - 2.5/256=1 HB2 ARG 108 - HE1 TRP 72 lone 2 68 - 4 - 2.5/256=1 HB3 GLU 53 - HE1 TRP 372 lone 2 100 - 2 - HB3 GLU 53 - HE1 TRP 72 lone 2 100 - 2 - HB3 ARG 124 - HE1 TRP 372 lone 2 98 - 2 - HB3 ARG 124 - HE1 TRP 72 lone 2 98 - 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 78 99 - 79 - 2621=15, 2623/1.7=14...(27) HG2 GLN 64 - HE22 GLN 371 OK 17 95 - 18 - 266/1.7=3, 2613/3.5=2...(6) HG2 GLN 64 - HE22 GLN 71 OK 17 95 - 18 - 266/1.7=3, 2613/3.5=2...(6) HB3 ASP 120 - HE22 GLN 371 lone 5 99 - 5 - HB3 ASP 120 - HE22 GLN 71 lone 5 99 - 5 - HA ARG 44 - HE22 GLN 71 lone 2 83 - 2 - HA ARG 44 - HE22 GLN 371 lone 2 83 - 2 - QB PRO 40 - HE22 GLN 371 lone 2 76 - 2 - 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 74 99 - 75 - 2623=16, 2621/1.7=12...(26) HG2 GLN 64 - HE21 GLN 371 OK 15 95 - 16 - 265/1.7=3, 2613/3.5=2...(5) HG2 GLN 64 - HE21 GLN 71 OK 15 95 - 16 - 265/1.7=2, 2613/3.5=2...(5) HB3 ASP 120 - HE21 GLN 371 lone 5 99 - 5 - HB3 ASP 120 - HE21 GLN 71 lone 5 99 - 5 - HA ARG 44 - HE21 GLN 71 lone 2 83 - 2 - HA ARG 44 - HE21 GLN 371 lone 2 83 - 2 - 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 53 71 - 75 - 1.8/2621=14, 269/1.7=11...(25) QG GLN 107 + HE22 GLN 71 OK 21 93 - 23 - 3625/1.7=9, 3626/6.7=3...(9) QG GLN 107 + HE22 GLN 371 OK 21 93 - 23 - 3625/1.7=9, 3626/6.7=4...(9) QG GLN 82 - HE22 GLN 371 lone 6 81 - 7 - 269/1.7=1, 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 2 99 - 2 - HG2 GLU 81 - HE22 GLN 71 lone 2 99 - 2 - HG2 GLU 60 - HE22 GLN 371 lone 1 87 - 1 - HG2 GLU 60 - HE22 GLN 71 lone 1 87 - 1 - HG3 GLN 59 - HE22 GLN 71 lone 1 71 - 1 - HG3 GLN 59 - HE22 GLN 371 lone 1 71 - 1 - QG GLN 105 - HE22 GLN 71 lone 0 73 - 1 - QG GLN 105 - HE22 GLN 371 lone 0 73 - 1 - HB2 PRO 98 - HE22 GLN 71 lone 0 71 - 0 - HB2 PRO 98 - HE22 GLN 371 lone 0 71 - 0 - Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A): 6 out of 24 assignments used, quality = 0.86: HG3 GLU 67 + HE22 GLN 71 OK 54 100 - 54 - 2467=14, 1.8/2471=14...(13) HG3 GLU 67 + HE22 GLN 371 OK 54 100 - 54 - 2467=14, 1.8/2471=14...(13) HB2 GLN 64 + HE22 GLN 371 OK 11 63 - 17 - 270/1.7=2, 3.0/265=2...(8) HB2 GLN 64 + HE22 GLN 71 OK 11 63 - 17 - 270/1.7=2, 3.0/265=2...(8) HB VAL 119 + HE22 GLN 371 OK 10 92 - 11 - 2.1/281=3, ~282=2...(5) HB VAL 119 + HE22 GLN 71 OK 10 92 - 11 - 2.1/281=3, ~282=2...(5) HG3 GLU 85 - HE22 GLN 71 lone 5 100 - 5 - 270/1.7=2 HG3 GLU 85 - HE22 GLN 371 lone 5 100 - 5 - 270/1.7=2 HG2 PRO 40 - HE22 GLN 371 lone 2 96 - 2 - HG2 PRO 40 - HE22 GLN 71 lone 2 96 - 2 - HG2 PRO 58 - HE22 GLN 71 lone 1 99 - 1 - HG2 PRO 58 - HE22 GLN 371 lone 1 99 - 1 - HB2 PRO 38 - HE22 GLN 71 lone 1 96 - 1 - 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 LEU 89 - HE22 GLN 371 lone 1 97 - 1 - HB2 LEU 89 - HE22 GLN 71 lone 1 97 - 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 0 60 - 1 - HG2 PRO 97 - HE22 GLN 71 lone 0 60 - 1 - HG3 GLU 76 - HE22 GLN 371 lone 0 60 - 1 - HG3 GLU 76 - HE22 GLN 71 lone 0 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 61 85 - 72 - 1.8/2623=13, 2931=10...(26) QG GLN 107 - HE21 GLN 371 OK 25 99 - 25 - 3625=9, 267/1.7=4...(7) QG GLN 107 - HE21 GLN 71 OK 25 99 - 25 - 3625=9, 267/1.7=4...(7) QG GLN 82 - HE21 GLN 371 lone 6 92 - 7 - 2931=1, 2625/1.7=1 QG GLN 82 - HE21 GLN 71 lone 6 92 - 7 - 2931=1, 2625/1.7=1 HG2 GLU 81 - HE21 GLN 371 lone 3 95 - 3 - HG2 GLU 81 - HE21 GLN 71 lone 3 95 - 3 - HG3 GLN 59 - HE21 GLN 71 lone 1 85 - 1 - HG3 GLN 59 - HE21 GLN 371 lone 1 85 - 1 - 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): 2 out of 24 assignments used, quality = 0.75: HG3 GLU 67 + HE21 GLN 71 OK 50 100 - 50 - 2469=12, 2467/1.7=12...(10) HG3 GLU 67 + HE21 GLN 371 OK 50 100 - 50 - 2469=12, 2467/1.7=12...(10) HB2 GLN 64 - HE21 GLN 371 poor 10 63 - 15 - 268/1.7=2, 3.0/266=2...(7) HB2 GLN 64 - HE21 GLN 71 poor 10 63 - 15 - 268/1.7=2, 3.0/266=2...(7) HB VAL 119 - HE21 GLN 371 lone 8 92 - 9 - 2.1/282=3, 268/1.7=2...(4) HB VAL 119 - HE21 GLN 71 lone 8 92 - 9 - 2.1/282=3, 268/1.7=2...(4) HG3 GLU 85 - HE21 GLN 71 lone 6 100 - 6 - 3037=2, 268/1.7=1 HG3 GLU 85 - HE21 GLN 371 lone 6 100 - 6 - 3037=2, 268/1.7=1 HG2 PRO 40 - HE21 GLN 371 lone 2 96 - 2 - HG2 PRO 40 - HE21 GLN 71 lone 2 96 - 2 - HG2 PRO 58 - HE21 GLN 371 lone 1 99 - 1 - HG2 PRO 58 - HE21 GLN 71 lone 1 99 - 1 - HB2 PRO 38 - HE21 GLN 71 lone 1 96 - 1 - HB2 PRO 38 - HE21 GLN 371 lone 1 96 - 1 - HG3 GLU 114 - HE21 GLN 371 lone 1 92 - 1 - HG3 GLU 114 - HE21 GLN 71 lone 1 92 - 1 - HB2 LEU 89 - HE21 GLN 371 lone 1 97 - 1 - HB2 LEU 89 - HE21 GLN 71 lone 1 97 - 1 - QG GLU 54 - HE21 GLN 371 lone 1 98 - 1 - QG GLU 54 - HE21 GLN 71 lone 1 98 - 1 - HG2 PRO 97 - HE21 GLN 371 lone 0 60 - 1 - HG2 PRO 97 - HE21 GLN 71 lone 0 60 - 1 - HG3 GLU 76 - HE21 GLN 371 lone 0 60 - 0 - HG3 GLU 76 - HE21 GLN 71 lone 0 60 - 0 - Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 4 out of 10 assignments used, quality = 0.88: HG2 GLN 71 + H GLN 71 OK 62 99 - 62 - 4.9=33, 2.5/275=13...(10) HG2 GLN 71 + H GLN 371 OK 61 99 - 62 - 2624=19, 1.8/2628=12...(18) HG2 GLN 64 + H GLN 71 OK 12 95 - 13 - 1345/3.2=2, 221/2.9=2...(4) HG2 GLN 64 + H GLN 371 OK 12 95 - 13 - 221/2.9=2, 1345/3.4=2...(4) HB3 ASP 120 - H GLN 371 lone 4 99 - 4 - HB3 ASP 120 - H GLN 71 lone 4 99 - 4 - HA ARG 44 - H GLN 71 lone 2 83 - 3 - HA ARG 44 - H GLN 371 lone 2 83 - 3 - QB PRO 40 - H GLN 371 lone 1 76 - 1 - QB PRO 40 - H GLN 71 lone 1 76 - 1 - 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 - 69 - 4.9=40, 1.8/2624=17...(8) HG3 GLN 71 + H GLN 371 OK 63 95 - 67 - 1.8/2624=17, 2628=16...(19) QG GLN 107 + H GLN 71 OK 19 100 - 19 - 3626=12, 3625/6.7=2...(4) QG GLN 107 + H GLN 371 OK 19 100 - 19 - 3626=12, 3625/6.7=2...(4) QG GLN 82 - H GLN 71 lone 7 98 - 7 - 2628=2, 2.1/276=1 QG GLN 82 - H GLN 371 lone 7 98 - 7 - 2628=2, 2.1/276=1 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 1 85 - 2 - HG2 GLU 81 - H GLN 71 lone 1 85 - 2 - HG3 GLN 59 - H GLN 71 lone 1 95 - 1 - HG3 GLN 59 - H GLN 371 lone 1 95 - 1 - HG2 GLU 113 - H GLN 71 lone 0 60 - 1 - HG2 GLU 113 - H GLN 371 lone 0 60 - 1 - Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 6 out of 8 assignments used, quality = 0.86: HD3 ARG 70 + H GLN 371 OK 51 97 - 53 - 1.8/274=8, 1188/3.6=8...(15) HD3 ARG 70 + H GLN 71 OK 42 97 - 44 - 3.2/276=12, 3.0/285=9...(10) HD3 PRO 75 + H GLN 371 OK 20 71 - 28 - 2688/3.6=7, 1.8/219=4...(7) HD3 PRO 75 + H GLN 71 OK 19 71 - 26 - 2688/3.6=7, 1.8/219=4...(8) HD3 ARG 108 + H GLN 371 OK 13 99 - 13 - 3653/4.6=2, 1.8/274=2...(6) HD3 ARG 108 + H GLN 71 OK 12 99 - 13 - 3653/4.5=2, 1.8/274=2...(5) HD2 ARG 44 - H GLN 371 poor 7 57 - 12 - 1819/4.0=4, 1818/5.0=3...(4) HD2 ARG 44 - H GLN 71 poor 7 57 - 12 - 1819/4.0=4, 1818/5.0=3...(4) Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 6 out of 18 assignments used, quality = 0.86: HD2 ARG 70 + H GLN 371 OK 44 81 - 55 - 1.8/273=12, 214/3.6=8...(13) HD2 ARG 70 + H GLN 71 OK 36 81 - 45 - 3.2/276=12, 1.8/273=10...(8) HA LEU 73 + H GLN 371 OK 27 93 - 29 - 2.9/278=7, 3.0/222=5...(9) HA LEU 73 + H GLN 71 OK 25 93 - 27 - 2.9/278=7, 3.0/222=5...(9) QD ARG 103 + H GLN 371 OK 17 100 - 17 - 4.4/220=3, 3.4/276=3...(5) QD ARG 103 + H GLN 71 OK 16 100 - 16 - 4.4/220=3, 3.4/276=2...(5) HD2 ARG 108 - H GLN 371 poor 10 78 - 12 - 1.8/273=3, 3656/4.6=2...(5) HD2 ARG 108 - H GLN 71 poor 9 78 - 12 - 1.8/273=3, 3656/4.5=2...(5) HD3 PRO 97 - H GLN 371 lone 5 95 - 5 - 4.7/286=1 HD3 PRO 97 - H GLN 71 lone 5 95 - 5 - 4.7/286=1 QD ARG 46 - H GLN 371 lone 2 100 - 2 - HB2 PHE 50 - H GLN 71 lone 2 97 - 2 - QD ARG 46 - H GLN 71 lone 2 100 - 2 - HB2 PHE 50 - H GLN 371 lone 2 97 - 2 - HB2 PHE 47 - H GLN 71 lone 2 73 - 3 - HB2 PHE 47 - H GLN 371 lone 2 73 - 3 - 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 89 97 - 92 - 3.2=87, 2.5/2624=11...(9) QB GLN 71 + H GLN 371 OK 53 97 - 54 - 2.5/2624=10, 2629=9...(21) QB GLU 67 - H GLN 71 OK 17 98 - 18 - 4.9/2516=5, 2.5/2481=4, 2253=4 QB GLU 67 - H GLN 371 OK 12 98 - 13 - 2.5/2481=3, 2253=2, 4.9/2516=2 HB3 GLN 64 - H GLN 71 OK 10 97 - 11 - 2629=2, 3.0/271=2, 220/2.9=1 HB3 GLN 64 - H GLN 371 OK 10 97 - 11 - 2629=2, 3.0/271=2, 220/2.9=1 HB2 GLU 60 - H GLN 371 lone 4 100 - 4 - 3.0/2481=1, 2253=1 HB2 GLU 60 - H GLN 71 lone 4 100 - 4 - 3.0/2481=1, 2253=1 HB2 LEU 118 - H GLN 371 lone 4 97 - 4 - HB2 LEU 118 - H GLN 71 lone 4 97 - 4 - HG2 PRO 109 - H GLN 371 lone 3 71 - 4 - 2.3/221=1, 2.3/276=1 HG2 PRO 109 - H GLN 71 lone 3 71 - 4 - 2.3/221=1 HG3 MET 83 - H GLN 371 lone 2 85 - 3 - HG3 MET 83 - H GLN 71 lone 2 85 - 3 - QB GLU 85 - H GLN 371 lone 2 99 - 2 - QB GLU 85 - H GLN 71 lone 2 99 - 2 - QG GLU 90 - H GLN 71 lone 1 98 - 1 - QG GLU 90 - H GLN 371 lone 1 98 - 1 - QG GLU 53 - H GLN 71 lone 1 78 - 1 - QG GLU 53 - H GLN 371 lone 1 78 - 1 - QB GLN 59 - H GLN 71 lone 1 81 - 1 - QB GLN 59 - H GLN 371 lone 1 81 - 1 - QB GLU 114 - H GLN 371 lone 1 89 - 1 - QB GLU 114 - H GLN 71 lone 1 89 - 1 - HG3 PRO 40 - H GLN 371 lone 1 83 - 1 - HG3 PRO 40 - H GLN 71 lone 1 83 - 1 - HG3 PRO 98 - H GLN 371 lone 0 60 - 1 - HG3 PRO 98 - H GLN 71 lone 0 60 - 1 - Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A): 3 out of 26 assignments used, quality = 0.65: QB ARG 70 + H GLN 71 OK 48 71 - 68 - 4.0=58, 3.2/222=8...(5) QB ARG 70 + H GLN 371 OK 24 71 - 34 - 2.5/221=6, 3.2/273=5...(10) HB2 ARG 103 + H GLN 371 OK 11 99 - 11 - 3.0/220=2, 3.8/225=2, 3.4/274=1 HB2 ARG 103 - H GLN 71 poor 10 99 - 10 - 3.0/220=2, 3.8/225=2, 3.4/274=1 QG PRO 75 - H GLN 371 lone 8 89 - 9 - 2.2/219=3, 2.2/273=2...(4) QG PRO 75 - H GLN 71 lone 8 89 - 9 - 2.2/219=3, 2.2/273=2...(4) HB2 PRO 109 - H GLN 371 lone 6 95 - 6 - 3.0/221=1, 3704/4.6=1, 2.3/285=1 HB2 PRO 109 - H GLN 71 lone 6 95 - 6 - 3.0/221=1, 3704/4.5=1, 2.3/285=1 QB GLN 82 - H GLN 71 lone 5 100 - 5 - 2.1/2628=1 QB GLN 82 - H GLN 371 lone 5 100 - 5 - 2.1/2628=1 HB3 GLU 60 - H GLN 371 lone 5 100 - 5 - 3.0/2481=1, 1.8/2253=1 HB3 GLU 60 - H GLN 71 lone 5 100 - 4 - 3.0/2481=1, 1.8/2253=1 HG LEU 93 - H GLN 371 lone 3 99 - 3 - 212/3.6=1 HG LEU 93 - H GLN 71 lone 3 99 - 3 - 212/3.6=1, 989/4.5=1 QB GLU 76 - H GLN 371 lone 2 95 - 2 - QB GLU 76 - H GLN 71 lone 1 95 - 2 - HB3 PRO 98 - H GLN 371 lone 1 92 - 1 - HB2 GLU 81 - H GLN 371 lone 1 97 - 1 - HB2 GLU 81 - H GLN 71 lone 1 97 - 1 - HB3 PRO 98 - H GLN 71 lone 1 92 - 1 - HB2 GLU 113 - H GLN 371 lone 1 95 - 1 - HB2 GLU 113 - H GLN 71 lone 1 95 - 1 - HB3 PRO 126 - H GLN 371 lone 0 78 - 0 - HB3 PRO 126 - H GLN 71 lone 0 78 - 0 - QB GLU 54 - H GLN 371 lone 0 93 - 0 - QB GLU 54 - H GLN 71 lone 0 93 - 0 - Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 6 out of 12 assignments used, quality = 0.85: QD1 LEU 84 + H GLN 371 OK 51 93 - 55 - 8322=18, 2996/3.6=16...(9) QD1 LEU 84 + H GLN 71 OK 49 93 - 53 - 8322=18, 2996/3.6=15...(8) ?HB3 LEU 73 + H GLN 371 OK 13 96 - 13 - 2573/4.0=3, 2572/5.0=3...(4) ?HB3 LEU 73 + H GLN 71 OK 12 96 - 12 - 2573/4.0=3, 2572/5.0=3...(4) QD1 LEU 65 + H GLN 371 OK 11 100 - 11 - 2.1/278=2, 990/4.6=1...(5) QD1 LEU 65 + H GLN 71 OK 10 100 - 10 - 2.1/278=2, 990/4.5=1...(5) QD1 LEU 87 - H GLN 371 lone 8 93 - 9 - 2574/5.0=1, 2573/4.0=1...(5) QD1 LEU 87 - H GLN 71 lone 7 93 - 8 - 2574/5.0=1, 2573/4.0=1...(5) QD2 LEU 89 - H GLN 371 lone 7 90 - 8 - 2573/4.0=2, 2574/5.0=2...(4) QD2 LEU 89 - H GLN 71 lone 7 90 - 7 - 2573/4.0=2, 2574/5.0=2...(4) QD2 LEU 45 - H GLN 371 lone 3 73 - 4 - QD2 LEU 45 - H GLN 71 lone 3 73 - 4 - Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 4 out of 10 assignments used, quality = 0.76: ?HB3 LEU 73 + H GLN 371 OK 34 100 - 35 - 1904/3.6=14, 1898/3.4=5...(9) ?HB3 LEU 73 + H GLN 71 OK 32 100 - 32 - 1904/3.6=14, 1898/3.2=5...(8) QD2 LEU 68 + H GLN 71 OK 30 100 - 30 - 4.0/2516=15, 2507/4.9=4...(8) QD2 LEU 68 + H GLN 371 OK 24 100 - 24 - 4.0/2516=7, 196/2516=4...(8) HG LEU 65 - H GLN 371 lone 7 99 - 7 - 2.1/277=2 HG LEU 65 - H GLN 71 lone 7 99 - 7 - 2.1/277=2 QD2 LEU 87 - H GLN 371 lone 5 60 - 8 - 8227/4.6=3, 2.1/277=2 QG2 VAL 119 - H GLN 371 lone 5 96 - 5 - 282/6.7=2, 281/6.7=1 QG2 VAL 119 - H GLN 71 lone 5 96 - 5 - 282/6.7=2, 281/6.7=1 QD2 LEU 87 - H GLN 71 lone 5 60 - 8 - 8227/4.6=3, 2.1/277=1 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 74 97 - 76 - 2.5/2623=13, 2.5/269=10...(24) QB GLU 67 + HE21 GLN 71 OK 48 98 - 49 - 2.5/2473=11, 2.5/270=10...(10) QB GLU 67 + HE21 GLN 371 OK 47 98 - 48 - 2.5/2473=11, 2.5/270=10...(10) HB2 LEU 118 - HE21 GLN 371 OK 24 97 - 25 - 3906=7, 1.8/3908=4...(12) HB2 LEU 118 - HE21 GLN 71 OK 23 97 - 24 - 3906=6, 1.8/3908=4...(12) HB3 GLN 64 - HE21 GLN 371 OK 17 97 - 18 - 1.8/270=2, 3.0/266=2...(8) HB3 GLN 64 - HE21 GLN 71 OK 17 97 - 18 - 1.8/270=2, 3.0/266=2...(8) QB GLU 85 - HE21 GLN 71 lone 8 99 - 8 - 2.5/270=1, 3042=1 QB GLU 85 - HE21 GLN 371 lone 8 99 - 8 - 2.5/270=1, 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 HB2 GLU 60 - HE21 GLN 371 lone 3 100 - 3 - HB2 GLU 60 - HE21 GLN 71 lone 3 100 - 3 - HG3 MET 83 - HE21 GLN 371 lone 2 85 - 3 - HG3 MET 83 - HE21 GLN 71 lone 2 85 - 3 - QB GLU 114 - HE21 GLN 371 lone 2 89 - 2 - QB GLU 114 - HE21 GLN 71 lone 2 89 - 2 - 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 71 lone 1 81 - 2 - QB GLN 59 - HE21 GLN 371 lone 1 81 - 2 - QG GLU 53 - HE21 GLN 371 lone 1 78 - 1 - QG GLU 53 - HE21 GLN 71 lone 1 78 - 1 - HG2 PRO 109 - HE21 GLN 371 lone 1 71 - 1 - HG2 PRO 109 - HE21 GLN 71 lone 1 71 - 1 - HG3 PRO 98 - HE21 GLN 371 lone 0 60 - 1 - HG3 PRO 98 - HE21 GLN 71 lone 0 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 77 97 - 79 - 2.5/2621=14, 2.5/2625=12...(25) QB GLU 67 + HE22 GLN 71 OK 50 98 - 52 - 2.5/2471=13, 2.5/2467=13...(10) QB GLU 67 + HE22 GLN 371 OK 50 98 - 51 - 2.5/2471=13, 2.5/2467=13...(10) HB2 LEU 118 - HE22 GLN 371 OK 20 97 - 20 - 3906/1.7=5, ~3908=3...(11) HB2 LEU 118 - HE22 GLN 71 OK 19 97 - 20 - 3906/1.7=5, ~3908=3...(11) HB3 GLN 64 - HE22 GLN 371 OK 18 97 - 19 - 1.8/268=2, 3.0/265=2...(8) HB3 GLN 64 - HE22 GLN 71 OK 18 97 - 19 - 1.8/268=2, 3.0/265=2...(8) QB GLU 85 - HE22 GLN 71 lone 8 99 - 7 - 3042/1.7=1, 2.5/268=1 QB GLU 85 - HE22 GLN 371 lone 8 99 - 7 - 3042/1.7=1, 2.5/268=1 QG GLU 90 - HE22 GLN 371 lone 6 98 - 6 - 3.4/190=2, ~192=2 QG GLU 90 - HE22 GLN 71 lone 6 98 - 6 - 3.4/190=2, ~192=1 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 - HG3 MET 83 - HE22 GLN 371 lone 2 85 - 2 - HG3 MET 83 - HE22 GLN 71 lone 2 85 - 2 - QB GLU 114 - HE22 GLN 371 lone 2 89 - 2 - QB GLU 114 - HE22 GLN 71 lone 2 89 - 2 - QB GLN 59 - HE22 GLN 71 lone 1 81 - 2 - QB GLN 59 - HE22 GLN 371 lone 1 81 - 2 - QG GLU 53 - HE22 GLN 71 lone 1 78 - 1 - QG GLU 53 - HE22 GLN 371 lone 1 78 - 1 - HG2 PRO 109 - HE22 GLN 371 lone 1 71 - 1 - HG2 PRO 109 - HE22 GLN 71 lone 1 71 - 1 - HG3 PRO 98 - HE22 GLN 371 lone 0 60 - 1 - HG3 PRO 98 - HE22 GLN 71 lone 0 60 - 1 - Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 6 out of 10 assignments used, quality = 0.70: QD2 LEU 68 + HE22 GLN 71 OK 22 100 - 22 - 282/1.7=6, 2507/3.5=5...(7) QD2 LEU 68 + HE22 GLN 371 OK 21 100 - 21 - 282/1.7=6, 2507/3.5=5...(7) ?HB3 LEU 73 + HE22 GLN 371 OK 20 100 - 20 - 282/1.7=7, 278/6.7=6, 1898/3.9=5 ?HB3 LEU 73 + HE22 GLN 71 OK 19 100 - 19 - 282/1.7=7, 278/6.7=5, 1898/3.9=5 QG2 VAL 119 + HE22 GLN 371 OK 13 96 - 14 - 282/1.7=4, 2.1/268=3...(4) QG2 VAL 119 + HE22 GLN 71 OK 13 96 - 14 - 282/1.7=4, 2.1/268=3...(4) HG LEU 65 - HE22 GLN 371 lone 5 99 - 5 - 282/1.7=1 HG LEU 65 - HE22 GLN 71 lone 5 99 - 5 - 282/1.7=1 QD2 LEU 87 - HE22 GLN 371 lone 2 60 - 4 - QD2 LEU 87 - HE22 GLN 71 lone 2 60 - 4 - Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 6 out of 10 assignments used, quality = 0.77: QD2 LEU 68 + HE21 GLN 71 OK 25 100 - 25 - 281/1.7=8, 2507/3.5=6...(5) QD2 LEU 68 + HE21 GLN 371 OK 24 100 - 24 - 281/1.7=8, 2507/3.5=6...(7) ?HB3 LEU 73 + HE21 GLN 371 OK 23 100 - 23 - 281/1.7=8, 278/6.7=6...(4) ?HB3 LEU 73 + HE21 GLN 71 OK 22 100 - 22 - 281/1.7=8, 278/6.7=6...(4) QG2 VAL 119 + HE21 GLN 371 OK 18 96 - 19 - 281/1.7=5, 8191=4...(5) QG2 VAL 119 + HE21 GLN 71 OK 18 96 - 19 - 281/1.7=5, 8191=4...(5) HG LEU 65 - HE21 GLN 371 lone 6 99 - 6 - 281/1.7=2 HG LEU 65 - HE21 GLN 71 lone 6 99 - 6 - 281/1.7=2 QD2 LEU 87 - HE21 GLN 371 lone 3 60 - 5 - QD2 LEU 87 - HE21 GLN 71 lone 3 60 - 5 - Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 7 out of 24 assignments used, quality = 0.91: QD1 LEU 73 + H TRP 372 OK 47 85 - 56 - 2.1/1341=13, 4.5/315=12...(13) QD1 LEU 73 + H TRP 72 OK 44 85 - 51 - 4.5/315=15, 2.1/1341=12...(14) HB3 ARG 44 + H TRP 72 OK 24 100 - 24 - 226/5.8=5, 261/7.6=3...(9) HB3 ARG 44 + H TRP 372 OK 24 100 - 24 - 226/5.6=6, 261/7.5=3...(9) QD2 LEU 62 + H ILE 100 OK 20 80 - 25 - ~3462=7, ~8305=5, 2310=4...(6) QD2 LEU 62 + H ILE 400 OK 20 80 - 24 - ~3462=7, ~8305=5, 2310=3...(5) QD2 LEU 62 + H TRP 372 OK 18 93 - 20 - 3148/8236=3, 8207/8204=3...(7) QD2 LEU 62 - H TRP 72 OK 18 93 - 20 - 3148/8236=3, 8207/8204=3...(7) QD1 LEU 73 - H ILE 400 OK 16 71 - 23 - 2.1/1341=4, ~3462=4...(7) QD1 LEU 73 - H ILE 100 OK 16 71 - 23 - 2.1/1341=4, ~3462=4...(7) QD1 LEU 73 - H ARG 403 OK 13 76 - 17 - 2.1/1341=4, 4.5/315=2...(6) QD1 LEU 73 - H ARG 103 OK 13 76 - 17 - 2.1/1341=4, 4.5/315=2...(6) QD2 LEU 62 - H ARG 103 lone 5 85 - 6 - QD2 LEU 62 - H ARG 403 lone 5 85 - 6 - HB3 ARG 44 - H ILE 100 lone 4 89 - 4 - HB3 ARG 44 - H ILE 400 lone 4 89 - 4 - HB3 ARG 44 - H ARG 103 lone 3 94 - 3 - HB3 ARG 44 - H ARG 403 lone 3 94 - 3 - ?HB3 LEU 73 - H TRP 372 lone 1 42 - 2 - ?HB3 LEU 73 - H TRP 72 lone 1 42 - 2 - ?HB3 LEU 73 - H ILE 400 lone 1 34 - 2 - ?HB3 LEU 73 - H ILE 100 lone 1 34 - 2 - ?HB3 LEU 73 - H ARG 403 lone 1 37 - 1 - ?HB3 LEU 73 - H ARG 103 lone 1 37 - 1 - Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 4.86 A): 3 out of 6 assignments used, quality = 0.94: QD2 LEU 96 + H ILE 100 OK 73 98 - 74 - 3465/4.0=19, 3472/5.0=16...(21) QD2 LEU 96 + H ILE 400 OK 71 98 - 73 - 3465/4.0=19, 3464/3.9=15...(21) QD2 LEU 96 + H ARG 403 OK 25 100 - 25 - 2.1/234=5, 3592/3583=1...(7) QD2 LEU 96 - H ARG 103 OK 25 100 - 25 - 2.1/234=5, 3592/3583=1...(7) QD2 LEU 96 - H TRP 372 poor 10 94 - 10 - 8179/4.0=1 QD2 LEU 96 - H TRP 72 poor 10 94 - 10 - 8179/4.1=1 Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.03 A): 8 out of 30 assignments used, quality = 0.94: HG2 ARG 70 + H GLN 71 OK 69 95 - 73 - 5.0=53, 2.5/276=12...(11) HG2 ARG 70 + H GLN 371 OK 46 95 - 49 - 1193/3.6=9, 3.0/273=8...(14) QB LEU 84 + H GLN 371 OK 26 100 - 26 - 2.3/8322=14, 8249/4.6=4...(6) QB LEU 84 + H GLN 71 OK 25 100 - 25 - 2.3/8322=14, 8249/4.5=4...(6) HG3 PRO 109 + H GLN 371 OK 12 98 - 13 - 3684/3.6=3, 2.3/221=2...(6) HG3 ARG 103 + H GLN 371 OK 12 93 - 13 - 3.9/220=3, 3.0/276=2...(4) HG3 PRO 109 + H GLN 71 OK 12 98 - 12 - 3684/3.6=3, 2.3/221=2...(6) HG3 ARG 103 + H GLN 71 OK 12 93 - 12 - 3.9/220=2, 3.0/276=2...(4) HB2 ARG 108 - H GLN 371 lone 8 99 - 8 - 3.9/273=2, 4.8/221=1, 3.9/274=1 HB2 ARG 108 - H GLN 71 lone 7 99 - 7 - 3.9/273=2, 4.8/221=1 QE MET 83 - H GLN 371 lone 7 90 - 8 - 1636/8322=2, 1636/8322=1...(4) QE MET 83 - H GLN 71 lone 7 90 - 8 - 1636/8322=2, 1636/8322=1...(4) HB2 LEU 86 - H GLN 371 lone 4 99 - 4 - HB2 LEU 86 - H GLN 71 lone 3 99 - 4 - HB2 LEU 45 - H GLN 371 lone 2 100 - 2 - HB2 LEU 45 - H GLN 71 lone 2 100 - 2 - HG LEU 89 - H GLN 371 lone 2 68 - 3 - 2.1/277=1 HG LEU 89 - H GLN 71 lone 2 68 - 3 - 2.1/277=1 QD LYS 80 - H GLN 371 lone 2 90 - 2 - HB2 LEU 62 - H GLN 371 lone 2 100 - 2 - QD LYS 80 - H GLN 71 lone 2 90 - 2 - HB2 LEU 62 - H GLN 71 lone 2 100 - 2 - HG2 ARG 78 - H GLN 371 lone 1 97 - 1 - HG2 ARG 78 - H GLN 71 lone 1 97 - 1 - HG3 ARG 123 - H GLN 371 lone 1 100 - 1 - HG3 ARG 123 - H GLN 71 lone 1 100 - 1 - QB ARG 48 - H GLN 371 lone 1 71 - 1 - QB ARG 48 - H GLN 71 lone 1 71 - 1 - ?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): 0 out of 14 assignments used, low quality = 0.10: QG ARG 74 - H GLN 371 OK 10 93 - 11 - 2655/3.6=3, 4.8/273=2, 4.8/219=2 QG ARG 74 - H GLN 71 poor 9 93 - 10 - 2655/3.6=3, 4.8/273=2, 4.8/219=2 QB ALA 63 - H GLN 371 poor 9 76 - 12 - 2614/4.9=4, 2616/4.9=4 HG12 ILE 100 - H GLN 371 lone 9 100 - 9 - 2614/4.9=2, 4.6/225=2 QB ALA 63 - H GLN 71 poor 9 76 - 12 - 2614/4.9=4, 2616/4.9=3 HG12 ILE 100 - H GLN 71 lone 9 100 - 9 - 4.6/225=2, 2614/4.9=2 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 - 2614/4.9=1, 2616/4.9=1 HB2 LEU 96 - H GLN 71 lone 3 63 - 5 - 2614/4.9=1, 2616/4.9=1 QG ARG 66 - H GLN 371 lone 2 85 - 2 - QG ARG 66 - H GLN 71 lone 2 85 - 2 - ?HB3 LEU 73 - H GLN 371 lone 1 52 - 1 - ?HB3 LEU 73 - H GLN 71 lone 1 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 0 100 - 0 - HA HIS 51 - H GLY 428 lone 0 100 - 0 - 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 128 poor 9 83 - 11 - ~3499=5, 3.0/543=3 HA GLU 113 - H GLY 428 poor 8 83 - 10 - ~3499=5, 3.0/543=3 HA LEU 62 - H GLY 128 lone 4 100 - 4 - 4.0/8310=2 HA LEU 62 - H GLY 428 lone 4 100 - 4 - 4.0/8310=1 HD3 PRO 112 - H GLY 128 lone 3 63 - 5 - 3.6/3804=1 HD3 PRO 112 - H GLY 428 lone 3 63 - 5 - 3.6/3804=1 HA LEU 93 - H GLY 128 lone 1 68 - 2 - HA LEU 93 - H GLY 428 lone 1 68 - 2 - HA VAL 104 - H GLY 428 lone 1 85 - 1 - HA VAL 104 - H GLY 128 lone 1 85 - 1 - HA LEU 45 - H GLY 428 lone 1 92 - 1 - HA LEU 45 - H GLY 128 lone 1 92 - 1 - HA LEU 84 - H GLY 128 lone 1 92 - 1 - HA LEU 84 - H GLY 428 lone 1 92 - 1 - HA ARG 66 - H GLY 128 lone 1 78 - 1 - HA ARG 66 - H GLY 428 lone 1 78 - 1 - HA3 GLY 94 - H GLY 128 lone 1 97 - 1 - HA2 GLY 94 - H GLY 128 lone 1 80 - 1 - HA3 GLY 94 - H GLY 428 lone 1 97 - 1 - HA2 GLY 94 - H GLY 428 lone 1 80 - 1 - HA LYS 80 - H GLY 428 lone 1 95 - 1 - HA LYS 80 - H GLY 128 lone 1 95 - 1 - Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.88: H ARG 74 + H LEU 73 OK 69 100 - 69 - 4.6=45, 998/4.0=7...(15) H ARG 74 + H LEU 373 OK 61 100 - 61 - 290=12, 1001/4.8=6...(19) H ARG 48 - H LEU 373 lone 6 76 - 8 - 745/4.3=1 H ARG 48 - H LEU 73 lone 6 76 - 8 - 745/4.5=1 Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 4 out of 14 assignments used, quality = 0.95: H LEU 73 + H ARG 74 OK 68 100 - 68 - 4.6=44, 4.0/998=7...(15) H LEU 73 + H ARG 374 OK 65 100 - 65 - 289=21, 4.5/1001=7...(19) H ARG 108 + H ARG 374 OK 32 68 - 47 - 2.9/312=9, 4.2/3650=7...(16) H ARG 108 + H ARG 74 OK 31 68 - 46 - 2.9/312=9, 4.2/3650=6...(17) H ARG 70 - H ARG 374 OK 20 60 - 34 - 3.0/2610=11, 3.2/2098=5...(6) H ARG 70 - H ARG 74 OK 20 60 - 33 - 3.0/2610=11, 3.2/2098=5...(6) H ARG 124 - H ARG 374 OK 11 97 - 12 - 1337/4.0=2, 2707/4.8=1...(4) H ARG 124 - H ARG 74 OK 11 97 - 11 - 1337/4.0=2, 2707/4.8=1...(4) H GLY 121 - H ARG 374 lone 5 71 - 7 - 4.3/8245=2 H GLY 121 - H ARG 74 lone 5 71 - 7 - 4.3/8245=2 H VAL 104 - H ARG 374 lone 4 71 - 6 - 725/4.6=1 H VAL 104 - H ARG 74 lone 4 71 - 6 - 725/4.6=1 H GLU 41 - H ARG 374 lone 1 63 - 1 - H GLU 41 - H ARG 74 lone 1 63 - 1 - Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 10 out of 10 assignments used, quality = 0.92: H TRP 72 + H ARG 374 OK 43 100 - 44 - 4.7/289=11, 4.1/993=10...(11) H TRP 72 + H ARG 74 OK 39 100 - 39 - 4.7/289=13, 4.1/993=9...(11) HZ2 TRP 72 + H ARG 374 OK 27 93 - 29 - 6.5/2647=6, 6.5/993=6...(8) HZ2 TRP 72 + H ARG 74 OK 26 93 - 28 - 6.5/993=5, 6.5/2647=5...(8) H ILE 100 + H ARG 374 OK 18 97 - 19 - 2671/3.0=3, 3.0/313=2...(7) H ILE 100 + H ARG 74 OK 18 97 - 19 - 2671/3.0=3, 3.0/313=2...(7) H ARG 103 + H ARG 374 OK 12 99 - 12 - 2671/3.0=2, 1853/3.6=2...(4) H ARG 103 + H ARG 74 OK 12 99 - 12 - 2671/3.0=2, 1853/3.6=1...(4) QE PHE 47 + H ARG 374 OK 10 87 - 12 - 2671/3.0=2, 1853/3.6=1 QE PHE 47 + H ARG 74 OK 10 87 - 12 - 2671/3.0=2, 1853/3.6=1 Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 4.81 A): 2 out of 2 assignments used, quality = 0.73: H GLU 76 + H ARG 374 OK 49 100 - 49 - 305=17, 2705/4.8=11...(12) H GLU 76 + H ARG 74 OK 47 100 - 47 - 305=16, 2705/4.8=9...(12) Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 3 out of 10 assignments used, quality = 0.77: H ARG 78 + H VAL 377 OK 50 100 - 50 - 295=19, 3.6/302=6...(15) H ARG 78 + H VAL 77 OK 50 100 - 50 - 4.7=28, 1024/4.0=7...(10) H ARG 108 + H VAL 377 OK 10 100 - 10 - 4.2/1019=2, 2.9/3662=1...(5) H ARG 108 - H VAL 77 lone 10 100 - 10 - 4.2/1019=2, 2.9/3662=1...(5) H LEU 84 - H VAL 377 lone 5 68 - 8 - 2759/4.0=1, 3.2/1018=1...(4) H LEU 84 - H VAL 77 lone 5 68 - 8 - 2759/4.0=1, 3.2/1018=1...(4) H CYS 49 - H VAL 377 lone 2 99 - 2 - H CYS 49 - H VAL 77 lone 2 99 - 2 - H ARG 124 - H VAL 377 lone 2 83 - 2 - H ARG 124 - H VAL 77 lone 1 83 - 2 - Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 2 out of 2 assignments used, quality = 0.79: H GLU 76 + H VAL 77 OK 57 100 - 57 - 4.6=35, 3.2/1017=7...(9) H GLU 76 + H VAL 377 OK 51 100 - 51 - 307=14, 2736/3.6=7...(13) Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A): 2 out of 10 assignments used, quality = 0.70: H VAL 77 + H ARG 378 OK 45 100 - 46 - 293=16, 302/3.6=5...(14) H VAL 77 + H ARG 78 OK 45 100 - 45 - 4.7=24, 4.0/1024=6...(8) H ALA 61 - H ARG 378 lone 9 99 - 9 - 872/2.9=2, 2828/4.0=1 H ALA 61 - H ARG 78 lone 8 99 - 8 - 872/3.0=2, 2828/4.1=1 H ARG 123 - H ARG 378 lone 4 81 - 5 - 609=1 H ARG 123 - H ARG 78 lone 4 81 - 5 - 609=1 H ALA 117 - H ARG 378 lone 1 76 - 2 - H ALA 117 - H ARG 78 lone 1 76 - 2 - H GLY 94 - H ARG 378 lone 1 99 - 1 - H GLY 94 - H ARG 78 lone 1 99 - 1 - Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.78: H GLU 76 + H ARG 378 OK 55 100 - 55 - 306=13, 294/4.7=11...(11) H GLU 76 + H ARG 78 OK 51 100 - 51 - 306=12, 294/4.7=12...(11) Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 2 out of 8 assignments used, quality = 0.99: H SER 79 + H ARG 78 OK 98 98 - 100 - 4.6=100 H SER 79 + H ARG 378 OK 74 98 - 75 - 3.6/298=13, 321=13...(18) H LEU 68 - H ARG 378 lone 4 85 - 5 - H LEU 68 - H ARG 78 lone 4 85 - 5 - H LEU 89 - H ARG 378 lone 4 73 - 5 - 2766/4.2=1 H LEU 89 - H ARG 78 lone 3 73 - 5 - 2766/4.3=1 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 64 97 - 66 - 3.0/1026=9, 3.6/297=8...(18) HA PRO 58 - H ARG 378 lone 6 97 - 6 - 2.3/1023=2, 3.8/1024=1 HA PRO 58 - H ARG 78 lone 6 97 - 6 - 2.3/1023=2, 3.8/1024=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 4 78 - 5 - 3.6/589=2 HA ARG 124 - H ARG 78 lone 4 78 - 5 - 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 = 0.76: HA GLU 76 + H ARG 378 OK 43 95 - 46 - 3.0/296=19, 3.6/295=15...(6) HA GLU 76 + H ARG 78 OK 39 95 - 42 - 3.0/296=18, 3.6/295=15...(6) HA LEU 86 + H ARG 378 OK 17 97 - 18 - 3087/4.7=3, 4.0/3079=2...(6) HA LEU 86 + H ARG 78 OK 17 97 - 18 - 3087/4.7=3, 4.0/3079=2...(6) HA ARG 103 - H ARG 378 lone 5 100 - 5 - 3087/4.7=1 HA LEU 118 - H ARG 378 lone 5 96 - 5 - 527/5.0=1 HA ARG 103 - H ARG 78 lone 5 100 - 5 - HA LEU 118 - H ARG 78 lone 5 96 - 5 - HA PRO 98 - H ARG 378 lone 3 85 - 4 - HA PRO 98 - H ARG 78 lone 3 85 - 4 - HA2 GLY 57 - H ARG 378 lone 2 63 - 3 - HA2 GLY 57 - H ARG 78 lone 2 63 - 3 - HA GLU 99 - H ARG 378 lone 1 60 - 1 - HA GLU 99 - H ARG 78 lone 1 60 - 1 - Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 4 out of 24 assignments used, quality = 0.67: HB3 SER 79 + H ARG 78 OK 25 100 - 25 - 326/4.6=18, 1735/4.3=3 HB3 SER 79 + H ARG 378 OK 25 100 - 25 - 3.6/297=12, 2847/4.6=7...(4) HD2 PRO 75 + H ARG 378 OK 24 100 - 24 - 3.6/2714=5, 1735/4.2=4...(7) HD2 PRO 75 + H ARG 78 OK 23 100 - 24 - 3.6/2714=5, 1735/4.3=4...(8) HA PHE 92 - H ARG 378 lone 9 100 - 9 - 3231/4.2=3, 304/4.7=2, 326/4.6=1 HA PHE 92 - H ARG 78 lone 9 100 - 9 - 3231/4.3=3, 304/4.7=2, 326/4.6=1 HA ILE 100 - H ARG 378 lone 6 90 - 7 - 1735/4.2=2, 304/4.7=1 HA ILE 100 - H ARG 78 lone 6 90 - 7 - 1735/4.3=2, 304/4.7=1 HA PRO 112 - H ARG 378 lone 6 92 - 7 - 1735/4.2=1 HA PRO 112 - H ARG 78 lone 6 92 - 6 - 1735/4.3=1, 3743/4.3=1 HB3 SER 111 - H ARG 378 lone 4 100 - 4 - HB3 SER 111 - H ARG 78 lone 4 100 - 4 - HA GLN 105 - H ARG 378 lone 3 81 - 4 - HA GLN 105 - H ARG 78 lone 3 81 - 4 - HA GLN 71 - H ARG 378 lone 3 90 - 3 - HA GLN 71 - H ARG 78 lone 2 90 - 3 - HA ARG 46 - H ARG 378 lone 2 93 - 2 - HA ARG 46 - H ARG 78 lone 2 93 - 2 - HA GLN 91 - H ARG 378 lone 1 71 - 2 - HA GLN 91 - H ARG 78 lone 1 71 - 2 - QA GLY 121 - H ARG 378 lone 1 87 - 1 - QA GLY 121 - H ARG 78 lone 1 87 - 1 - QA GLY 127 - H ARG 378 lone 1 65 - 1 - QA GLY 127 - H ARG 78 lone 1 65 - 1 - Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A): 2 out of 8 assignments used, quality = 0.97: HA VAL 77 + H VAL 77 OK 95 95 - 100 - 3.0=100 HA VAL 77 + H VAL 377 OK 52 95 - 55 - 3.6/295=9, 3.2/1737=9...(17) HA PHE 47 - H VAL 377 lone 3 89 - 3 - HA PHE 47 - H VAL 77 lone 3 89 - 3 - HA3 GLY 57 - H VAL 377 lone 2 97 - 2 - HA3 GLY 57 - H VAL 77 lone 2 97 - 2 - HA PRO 126 - H VAL 377 lone 2 71 - 3 - HA PRO 126 - H VAL 77 lone 2 71 - 3 - 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 56 99 - 56 - 3.0/294=17, 2757=12...(11) HA LEU 86 - H VAL 377 OK 15 100 - 15 - 3087=5, 1736/4.0=2...(4) HA LEU 86 - H VAL 77 OK 15 100 - 15 - 3087=5, 1736/4.0=2...(4) HA ARG 103 - H VAL 377 lone 6 100 - 6 - 3087=1 HA ARG 103 - H VAL 77 lone 6 100 - 6 - 3087=1 HA LEU 118 - H VAL 377 lone 3 100 - 3 - HA LEU 118 - H VAL 77 lone 3 100 - 3 - HA2 GLY 57 - H VAL 377 lone 3 81 - 4 - HA2 GLY 57 - H VAL 77 lone 3 81 - 4 - HA GLU 67 - H VAL 377 lone 2 71 - 3 - 4.1/1015=1 HA GLU 67 - H VAL 77 lone 2 71 - 3 - 4.1/1015=1 HA PRO 98 - H VAL 377 lone 2 68 - 3 - HA PRO 98 - H VAL 77 lone 2 68 - 3 - HA3 GLY 39 - H VAL 377 lone 1 73 - 1 - HA3 GLY 39 - H VAL 77 lone 1 73 - 1 - Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.12 A): 6 out of 24 assignments used, quality = 0.66: HD2 PRO 75 + H VAL 377 OK 28 100 - 29 - 310/4.6=9, 1735/4.0=5...(6) HD2 PRO 75 + H VAL 77 OK 26 100 - 27 - 310/4.6=8, 1735/4.0=5...(6) HB3 SER 79 + H VAL 377 OK 11 100 - 11 - 301/4.7=4, 1735/4.0=3 HB3 SER 79 + H VAL 77 OK 11 100 - 11 - 301/4.7=4, 1735/4.0=3 HA PHE 92 + H VAL 377 OK 10 100 - 10 - 3231/4.0=3, 301/4.7=1, 3.6/438=1 HA PHE 92 + H VAL 77 OK 10 100 - 10 - 3231/4.0=3, 301/4.7=1, 3.6/438=1 HA ILE 100 - H VAL 377 lone 8 90 - 9 - 1735/4.0=2, 310/4.6=1, 301/4.7=1 HA ILE 100 - H VAL 77 lone 8 90 - 9 - 1735/4.0=2, 310/4.6=1, 301/4.7=1 HA PRO 112 - H VAL 377 lone 6 92 - 7 - 1735/4.0=1, 3743/4.0=1 HA PRO 112 - H VAL 77 lone 6 92 - 7 - 1735/4.0=1, 3743/4.0=1 HB3 SER 111 - H VAL 377 lone 4 100 - 4 - HB3 SER 111 - H VAL 77 lone 4 100 - 4 - HA GLN 105 - H VAL 377 lone 3 81 - 4 - 3601/4.0=1 HA GLN 105 - H VAL 77 lone 3 81 - 4 - 3601/4.0=1 HA ARG 46 - H VAL 377 lone 3 93 - 3 - HA ARG 46 - H VAL 77 lone 3 93 - 3 - HA GLN 71 - H VAL 377 lone 2 90 - 2 - HA GLN 71 - H VAL 77 lone 2 90 - 2 - HA GLN 91 - H VAL 77 lone 2 71 - 2 - QA GLY 127 - H VAL 377 lone 2 65 - 2 - QA GLY 121 - H VAL 377 lone 2 87 - 2 - HA GLN 91 - H VAL 377 lone 2 71 - 2 - QA GLY 127 - H VAL 77 lone 2 65 - 2 - QA GLY 121 - H VAL 77 lone 2 87 - 2 - Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 2 out of 4 assignments used, quality = 0.81: H ARG 74 + H GLU 376 OK 57 100 - 57 - 292=26, 4.8/2705=13...(11) H ARG 74 + H GLU 76 OK 55 100 - 55 - 292=24, 4.8/2705=11...(11) H ARG 48 - H GLU 376 poor 10 76 - 13 - 2716/3.6=4, 4.6/306=1...(5) H ARG 48 - H GLU 76 poor 10 76 - 12 - 2716/3.5=4, 4.6/306=1...(5) Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 6 out of 10 assignments used, quality = 0.92: H ARG 78 + H GLU 376 OK 65 100 - 65 - 296=26, 4.7/294=12...(13) H ARG 78 + H GLU 76 OK 62 100 - 62 - 296=24, 4.7/294=14...(13) H ARG 108 + H GLU 376 OK 14 95 - 15 - 4.2/1009=3, 293/4.6=2...(4) H ARG 108 + H GLU 76 OK 14 95 - 15 - 4.2/1009=3, 293/4.6=2...(4) H LEU 84 + H GLU 376 OK 12 87 - 13 - 4.5/1008=4, 2714/3.6=4...(4) H LEU 84 + H GLU 76 OK 11 87 - 13 - 4.5/1008=4, 2714/3.5=4...(4) H CYS 49 - H GLU 376 lone 9 100 - 9 - 2714/3.6=3, 4.6/305=1 H CYS 49 - H GLU 76 lone 9 100 - 8 - 2714/3.5=3, 4.6/305=1 H ARG 124 - H GLU 376 lone 5 63 - 8 - 4.0/1014=2, 4.0/1012=1 H ARG 124 - H GLU 76 lone 5 63 - 8 - 4.0/1014=2, 4.0/1012=1 Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 4 out of 10 assignments used, quality = 0.90: H VAL 77 + H GLU 76 OK 67 100 - 67 - 4.6=46, 1017/3.2=8...(11) H VAL 77 + H GLU 376 OK 62 100 - 62 - 294=24, 3.6/2736=9...(13) H ALA 61 + H GLU 376 OK 11 99 - 10 - 2.9/1014=2, 2757/2.9=1 H ALA 61 + H GLU 76 OK 10 99 - 10 - 2.9/1014=2, 2757/3.0=1 H ARG 123 - H GLU 376 lone 5 81 - 6 - H ARG 123 - H GLU 76 lone 5 81 - 6 - H GLY 94 - H GLU 376 lone 2 99 - 2 - H GLY 94 - H GLU 76 lone 2 99 - 2 - H ALA 117 - H GLU 76 lone 1 76 - 1 - H ALA 117 - H GLU 376 lone 1 76 - 1 - Peak 308 from n15no.peaks (4.33, 9.83, 119.07 ppm; 4.06 A): 2 out of 14 assignments used, quality = 0.95: HA PRO 75 + H GLU 76 OK 92 92 - 100 - 3.5=100 HA PRO 75 + H GLU 376 OK 41 92 - 45 - 2717=11, 3.6/2705=9...(9) HA ARG 108 - H GLU 376 OK 11 85 - 14 - 3.3/1009=3, 2.9/306=2...(5) HA ARG 108 - H GLU 76 OK 11 85 - 14 - 3.3/1009=3, 2.9/306=2...(5) HA ALA 61 - H GLU 376 lone 8 87 - 9 - 2.1/1014=3, 3.0/307=2 HA ALA 61 - H GLU 76 lone 8 87 - 9 - 2.1/1014=3, 3.0/307=2 HA ARG 123 - H GLU 376 lone 7 99 - 7 - HA ARG 123 - H GLU 76 lone 7 99 - 7 - HA GLN 107 - H GLU 376 lone 7 99 - 7 - 3.6/306=2 HA GLN 107 - H GLU 76 lone 7 99 - 7 - 3.6/306=2 HA LEU 122 - H GLU 376 lone 2 73 - 3 - HA LEU 122 - H GLU 76 lone 2 73 - 3 - HB2 SER 111 - H GLU 376 lone 2 71 - 2 - HB2 SER 111 - H GLU 76 lone 2 71 - 2 - 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 68 100 - 68 - 2736=18, 3.6/294=13...(17) HA LEU 86 - H GLU 376 poor 10 100 - 10 - 3087/4.6=2, 258/3.3=1 HA LEU 86 - H GLU 76 poor 10 100 - 10 - 3087/4.6=2, 258/3.2=1 HA ARG 103 - H GLU 376 lone 4 95 - 4 - HA ARG 103 - H GLU 76 lone 4 95 - 4 - HA LEU 118 - H GLU 376 lone 3 100 - 3 - HA GLU 60 - H GLU 376 lone 3 63 - 5 - 3.6/307=2 HA GLU 60 - H GLU 76 lone 3 63 - 5 - 3.6/307=2 HA LEU 118 - H GLU 76 lone 3 100 - 3 - HA GLU 67 - H GLU 376 lone 2 89 - 3 - HA GLU 67 - H GLU 76 lone 2 89 - 3 - HA2 GLY 57 - H GLU 376 lone 2 95 - 2 - HA2 GLY 57 - H GLU 76 lone 2 95 - 2 - HA3 GLY 39 - H GLU 376 lone 1 90 - 1 - HA3 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 = 0.80: HD2 PRO 75 + H GLU 376 OK 60 100 - 60 - 1.8/2705=14, 2.2/2719=11...(14) HD2 PRO 75 + H GLU 76 OK 50 100 - 50 - 2.2/2719=19, 1.8/2705=12...(11) HA ILE 100 - H GLU 376 lone 8 99 - 8 - HA ILE 100 - H GLU 76 lone 8 99 - 8 - HB3 SER 79 - H GLU 76 lone 5 99 - 6 - 304/4.6=1 HB3 SER 79 - H GLU 376 lone 5 99 - 6 - 304/4.6=1 HA PHE 92 - H GLU 376 lone 5 97 - 5 - 304/4.6=1 HA PHE 92 - H GLU 76 lone 5 97 - 5 - 304/4.6=1 HA PRO 112 - H GLU 376 lone 5 76 - 7 - 999/3.6=1 HB3 SER 111 - H GLU 376 lone 5 98 - 5 - HA PRO 112 - H GLU 76 lone 5 76 - 7 - 999/3.5=1 HB3 SER 111 - H GLU 76 lone 5 98 - 5 - HA GLN 71 - H GLU 376 lone 3 73 - 3 - HA GLN 71 - H GLU 76 lone 3 73 - 3 - HA GLN 105 - H GLU 376 lone 2 60 - 3 - HA GLN 105 - H GLU 76 lone 2 60 - 3 - HA ARG 46 - H GLU 376 lone 1 78 - 2 - HA ARG 46 - H GLU 76 lone 1 78 - 2 - QA GLY 121 - H GLU 376 lone 1 68 - 2 - QA GLY 121 - H GLU 76 lone 1 68 - 2 - Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 4 out of 8 assignments used, quality = 0.81: HD3 PRO 75 + H GLU 376 OK 49 83 - 60 - 1.8/310=13, 2705=12...(13) HD3 PRO 75 + H GLU 76 OK 41 83 - 50 - 2.2/2719=19, 1.8/310=11...(9) QD ARG 74 + H GLU 376 OK 21 100 - 21 - 5.2/292=9, 3.2/1012=6...(5) QD ARG 74 + H GLU 76 OK 21 100 - 21 - 5.2/292=9, 3.2/1012=5...(5) QD ARG 124 - H GLU 376 lone 5 76 - 7 - 3.1/1014=2, 3.1/1012=2 QD ARG 124 - H GLU 76 lone 5 76 - 7 - 3.1/1014=2, 3.1/1012=2 HD2 ARG 44 - H GLU 376 lone 5 92 - 5 - 1819/4.8=1 HD2 ARG 44 - H GLU 76 lone 5 92 - 5 - 1819/4.8=1 Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 2 out of 16 assignments used, quality = 0.61: HA ARG 108 + H ARG 374 OK 38 85 - 45 - 3660=8, 3.3/3650=7...(13) HA ARG 108 + H ARG 74 OK 37 85 - 44 - 3660=8, 3.3/3650=7...(13) HB2 SER 111 - H ARG 374 lone 6 95 - 7 - 1.8/313=1, 3734/3.0=1 HB2 SER 111 - H ARG 74 lone 6 95 - 7 - 1.8/313=1, 3734/3.0=1 HA LEU 122 - H ARG 374 lone 5 93 - 5 - HA LEU 122 - H ARG 74 lone 4 93 - 5 - HB THR 56 - H ARG 374 lone 4 99 - 4 - HB THR 56 - H ARG 74 lone 3 99 - 3 - HA ARG 123 - H ARG 374 lone 3 57 - 5 - HA ARG 123 - H ARG 74 lone 3 57 - 5 - HA ALA 61 - H ARG 374 lone 2 83 - 3 - HA ALA 61 - H ARG 74 lone 2 83 - 3 - HA3 GLY 110 - H ARG 374 lone 2 90 - 2 - 3715/4.6=1 HA3 GLY 110 - H ARG 74 lone 2 90 - 2 - 3715/4.6=1 HA ALA 55 - H ARG 374 lone 1 89 - 2 - HA ALA 55 - H ARG 74 lone 1 89 - 2 - Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.52 A): 4 out of 24 assignments used, quality = 0.82: HD2 PRO 75 + H ARG 74 OK 61 100 - 62 - 4.8=39, 1.8/2704=16...(9) HD2 PRO 75 + H ARG 374 OK 41 100 - 41 - 2706=10, 1.8/2704=9...(11) HA ILE 100 + H ARG 374 OK 11 90 - 13 - 3462/4.6=2, 3.0/291=2 HA ILE 100 + H ARG 74 OK 11 90 - 12 - 3462/4.6=2, 3.0/291=2 HA PRO 112 - H ARG 374 poor 9 92 - 10 - 1036/3.0=2, 3744/4.6=1...(4) HA PRO 112 - H ARG 74 lone 9 92 - 10 - 1036/3.0=2, 3744/4.6=1...(4) HB3 SER 111 - H ARG 374 lone 8 100 - 8 - 1.8/312=2, 3733/3.0=1 HB3 SER 111 - H ARG 74 lone 8 100 - 8 - 1.8/312=2, 3733/3.0=1 HA GLN 71 - H ARG 374 lone 6 90 - 7 - 3.6/291=3 HA GLN 71 - H ARG 74 lone 6 90 - 7 - 3.6/291=3 HA PHE 92 - H ARG 374 lone 5 100 - 5 - 3230/4.6=2 HA PHE 92 - H ARG 74 lone 5 100 - 5 - 3230/4.6=1 QA GLY 121 - H ARG 374 lone 3 87 - 3 - QA GLY 121 - H ARG 74 lone 3 87 - 3 - HA ARG 46 - H ARG 374 lone 2 93 - 2 - HA ARG 46 - H ARG 74 lone 2 93 - 2 - HA GLN 105 - H ARG 374 lone 2 81 - 2 - HA GLN 105 - H ARG 74 lone 2 81 - 2 - HB3 SER 79 - H ARG 374 lone 2 100 - 2 - HB3 SER 79 - H ARG 74 lone 2 100 - 2 - HA GLN 91 - H ARG 374 lone 1 71 - 2 - HA GLN 91 - H ARG 74 lone 1 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 = 0.96: HA ARG 70 + H ARG 374 OK 66 100 - 66 - 2610=23, 3.8/2608=8...(18) HA ARG 70 + H ARG 74 OK 65 100 - 65 - 2610=23, 3.8/2608=8...(19) HD3 PRO 109 + H ARG 374 OK 39 90 - 44 - 3.8/312=8, 4.4/3650=7...(14) HD3 PRO 109 + H ARG 74 OK 38 90 - 43 - 3.8/312=8, 4.4/3650=7...(14) Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 2 out of 6 assignments used, quality = 0.74: H TRP 72 + H LEU 73 OK 54 97 - 56 - 4.7=38, 4.1/750=8...(9) H TRP 72 + H LEU 373 OK 44 97 - 46 - 3.0/317=7, 4.1/750=7...(14) H ARG 103 - H LEU 373 poor 9 78 - 11 - 226=1 H ARG 103 - H LEU 73 poor 8 78 - 10 - 226=1 H ILE 100 - H LEU 373 lone 7 65 - 10 - 226=1, 1341/4.8=1 H ILE 100 - H LEU 73 lone 6 65 - 10 - 226=1, 1341/4.5=1 Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 2 out of 2 assignments used, quality = 0.55: HD1 TRP 72 + H LEU 373 OK 34 63 - 54 - 3.9/750=11, 50/3.6=9...(10) HD1 TRP 72 + H LEU 73 OK 31 63 - 50 - 3.9/750=14, 50/3.6=13...(9) 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 61 100 - 61 - 3.0/750=15, 3.0/315=14...(9) Peak 318 from n15no.peaks (4.30, 7.99, 115.01 ppm; 4.72 A): 2 out of 18 assignments used, quality = 0.53: HA ARG 108 + H LEU 373 OK 32 96 - 34 - 312/4.6=10, 3.8/319=6...(9) HA ARG 108 + H LEU 73 OK 31 96 - 33 - 312/4.6=9, 3.8/319=6...(9) HA GLN 107 - H LEU 73 lone 5 73 - 7 - ~530=2, 3660/4.6=1 HA LEU 122 - H LEU 373 lone 5 99 - 5 - 312/4.6=1 HA GLN 107 - H LEU 373 lone 5 73 - 7 - ~530=2 HA3 GLY 110 - H LEU 373 lone 5 76 - 7 - 3715/4.0=2, 3715/4.9=2 HA LEU 122 - H LEU 73 lone 5 99 - 5 - 312/4.6=1 HB THR 56 - H LEU 373 lone 5 95 - 5 - 114/4.0=1 HA3 GLY 110 - H LEU 73 lone 4 76 - 6 - 3715/4.0=2, 3715/5.2=2 HB THR 56 - H LEU 73 lone 4 95 - 5 - 114/4.0=1 HA ARG 123 - H LEU 373 lone 4 76 - 5 - HB2 SER 111 - H LEU 373 lone 4 99 - 4 - 312/4.6=2 HA ARG 123 - H LEU 73 lone 4 76 - 5 - HB2 SER 111 - H LEU 73 lone 4 99 - 4 - 312/4.6=2 HA ALA 61 - H LEU 373 lone 2 95 - 3 - HA ALA 61 - H LEU 73 lone 2 95 - 3 - HA ALA 55 - H LEU 373 lone 2 73 - 3 - 2114/4.0=1 HA ALA 55 - H LEU 73 lone 2 73 - 2 - 2114/4.0=1 Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 4 out of 4 assignments used, quality = 0.79: HA ARG 70 + H LEU 373 OK 40 98 - 41 - 2610/4.6=12, 1904/4.0=6...(9) HA ARG 70 + H LEU 73 OK 38 98 - 39 - 2610/4.6=12, 1904/4.0=6...(9) HD3 PRO 109 + H LEU 373 OK 26 99 - 26 - 3.8/318=6, 314/4.6=5...(9) HD3 PRO 109 + H LEU 73 OK 24 99 - 25 - 3.8/318=6, 314/4.6=5...(8) Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.76: H MET 83 + H SER 79 OK 51 97 - 52 - 349=16, 3.6/2933=15...(9) H MET 83 + H SER 379 OK 50 97 - 52 - 349=16, 3.6/2933=15...(8) H GLU 125 - H SER 379 lone 6 87 - 7 - 589/4.6=2 H GLU 125 - H SER 79 lone 5 87 - 6 - 589/4.6=2 Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.28 A): 2 out of 10 assignments used, quality = 0.89: H ARG 78 + H SER 79 OK 76 83 - 92 - 4.6=81, 3.0/328=27...(12) H ARG 78 + H SER 379 OK 53 83 - 64 - 297=12, 3.0/328=11...(16) H ARG 108 - H SER 79 lone 9 97 - 9 - 4.2/1035=1, 2824/4.7=1 H ARG 108 - H SER 379 lone 8 97 - 8 - 4.2/1035=1, 2826/4.7=1 H CYS 49 - H SER 79 lone 5 81 - 6 - 4.6/325=1 H CYS 49 - H SER 379 lone 5 81 - 6 - 4.6/325=1 H ARG 124 - H SER 379 lone 4 100 - 4 - 4.6/320=1 H ARG 124 - H SER 79 lone 4 100 - 4 - 4.6/320=1 H LEU 73 - H SER 79 lone 4 92 - 4 - 4.5/1030=1 H LEU 73 - H SER 379 lone 3 92 - 4 - Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 4 out of 12 assignments used, quality = 0.80: H GLN 82 + H SER 79 OK 49 97 - 51 - 340=20, 2.9/2933=15...(8) H GLN 82 + H SER 379 OK 49 97 - 51 - 340=20, 2.9/2933=15...(8) H GLU 85 + H SER 79 OK 11 96 - 11 - 356/349=1, 356/349=1...(5) H GLU 85 + H SER 379 OK 11 96 - 11 - 356/349=1, 356/349=1...(5) HE21 GLN 71 - H SER 79 lone 7 100 - 6 - 3.5/2934=2, 192/3.6=1 HE21 GLN 71 - H SER 379 lone 6 100 - 6 - 3.5/2934=2, 192/4.0=1 H ALA 43 - H SER 79 lone 2 100 - 2 - H LEU 118 - H SER 79 lone 2 65 - 2 - H LEU 118 - H SER 379 lone 1 65 - 2 - H ALA 42 - H SER 79 lone 1 92 - 1 - H ALA 43 - H SER 379 lone 1 100 - 1 - H ALA 42 - H SER 379 lone 1 92 - 1 - Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.97: H LYS 80 + H SER 79 OK 97 97 - 100 - 4.6=100 H LYS 80 - H SER 379 OK 38 97 - 39 - 4.0/1033=11, 4.1/2847=7...(11) Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 8 assignments used, low quality = 0.20: HE21 GLN 59 - H SER 79 OK 11 60 - 19 - 1.7/325=9, 3.5/1031=3...(4) H LEU 87 - H SER 79 OK 10 83 - 12 - 3.6/3088=2, 4.3/1034=2...(5) H LEU 87 - H SER 379 poor 10 83 - 12 - 3.6/3088=2, 4.3/1034=2...(5) HE21 GLN 59 - H SER 379 poor 10 60 - 16 - 1.7/325=7, 3.5/1031=3...(4) H GLY 57 - H SER 79 lone 2 65 - 3 - H GLY 57 - H SER 379 lone 2 65 - 3 - H ALA 95 - H SER 79 lone 1 71 - 2 - H ALA 95 - H SER 379 lone 1 71 - 2 - Peak 325 from n15no.peaks (6.89, 8.54, 115.25 ppm; 5.04 A): 0 out of 12 assignments used, low quality = 0.27: HE22 GLN 59 - H SER 79 OK 16 85 - 19 - 1.7/324=9, 3.5/1031=3...(4) HE22 GLN 59 - H SER 379 OK 13 85 - 15 - 1.7/324=8, 3.5/1031=3 HE22 GLN 107 - H SER 79 lone 8 100 - 8 - 512=3 HE22 GLN 107 - H SER 379 lone 8 100 - 8 - 512=3 H PHE 50 - H SER 79 lone 7 100 - 6 - 771/3.6=1, 141/4.6=1 H PHE 50 - H SER 379 lone 6 100 - 6 - 771/4.0=1, 141/4.6=1 HZ PHE 92 - H SER 379 lone 5 100 - 5 - 116/3.6=1 HZ PHE 92 - H SER 79 lone 4 100 - 4 - 116/3.6=1 QD PHE 92 - H SER 79 lone 4 76 - 6 - 3.7/326=1, 2.5/1029=1 QD PHE 92 - H SER 379 lone 4 76 - 6 - 3.7/326=1, 2.5/1029=1 HE22 GLN 64 - H SER 79 lone 2 73 - 3 - HE22 GLN 64 - H SER 379 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 = 0.91: HB3 SER 79 + H SER 79 OK 88 97 - 90 - 3.6=89, 1.8/327=12, 301/4.6=2 HB3 SER 79 + H SER 379 OK 22 97 - 23 - 2847=6, 4.1/323=4...(8) HA PHE 92 - H SER 379 lone 5 99 - 5 - HA PHE 92 - H SER 79 lone 5 99 - 5 - HD2 PRO 75 - H SER 379 lone 4 95 - 4 - 301/4.6=2 HD2 PRO 75 - H SER 79 lone 4 95 - 4 - 301/4.6=2 HA GLN 71 - H SER 379 lone 3 99 - 3 - 3.9/2934=1 HA GLN 71 - H SER 79 lone 3 99 - 3 - 3.9/2934=1 HA PRO 112 - H SER 379 lone 3 99 - 3 - HA PRO 112 - H SER 79 lone 3 99 - 3 - HA ILE 100 - H SER 79 lone 2 73 - 3 - HA ILE 100 - H SER 379 lone 2 73 - 3 - HB3 SER 111 - H SER 379 lone 2 99 - 2 - HB3 SER 111 - H SER 79 lone 1 99 - 1 - HA ARG 46 - H SER 79 lone 1 99 - 1 - HA ARG 46 - H SER 379 lone 1 99 - 1 - HA GLN 91 - H SER 379 lone 1 89 - 1 - HA GLN 91 - H SER 79 lone 1 89 - 1 - QA GLY 127 - H SER 379 lone 1 85 - 1 - QA GLY 127 - H SER 79 lone 1 85 - 1 - HA GLN 105 - H SER 79 lone 1 95 - 1 - HA GLN 105 - H SER 379 lone 1 95 - 1 - QA GLY 121 - H SER 79 lone 1 97 - 1 - QA GLY 121 - H SER 379 lone 1 97 - 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 - 3.0=100 HB2 SER 79 + H SER 79 OK 88 100 - 88 - 3.6=84, 1.8/326=19, 331/4.6=5 HB2 SER 79 - H SER 379 OK 17 100 - 17 - 1.8/2847=5, 4.1/323=4...(6) HA SER 79 - H SER 379 OK 16 100 - 16 - 3.0/2847=4, 3.6/323=4...(5) HA VAL 77 - H SER 379 OK 15 89 - 17 - 3.6/297=6, 3.2/2766=4...(4) HA VAL 77 - H SER 79 OK 15 89 - 17 - 3.6/321=8, 3.2/2766=4 HA PRO 126 - H SER 379 lone 3 100 - 3 - HA PRO 126 - H SER 79 lone 3 100 - 3 - HA PRO 109 - H SER 379 lone 2 83 - 3 - HA PRO 109 - H SER 79 lone 2 83 - 3 - HA PHE 47 - H SER 379 lone 2 95 - 2 - HA PHE 47 - H SER 79 lone 2 95 - 2 - HA3 GLY 57 - H SER 79 lone 1 85 - 2 - HA3 GLY 57 - H SER 379 lone 1 85 - 2 - HA GLU 41 - H SER 79 lone 1 73 - 1 - HA GLU 41 - H SER 379 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 = 0.66: HA ARG 78 + H SER 79 OK 56 68 - 82 - 3.6=75, 3.0/321=8...(7) HA ARG 78 + H SER 379 OK 23 68 - 34 - 3.0/297=6, 3.0/1035=5...(10) HA GLU 125 - H SER 379 lone 1 89 - 1 - HA PRO 58 - H SER 379 lone 1 100 - 1 - HA GLU 125 - H SER 79 lone 1 89 - 1 - HA PRO 58 - H SER 79 lone 1 100 - 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, 2888/4.0=15...(17) H GLU 81 + H LYS 380 OK 78 100 - 79 - 334=22, 2900/3.0=13...(19) H ARG 66 - H LYS 380 OK 13 63 - 21 - 5.0/8290=9, 3.3/1043=2...(8) H ARG 66 - H LYS 80 OK 13 63 - 21 - 5.0/8290=9, 3.3/1043=2...(8) 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 - 3.0=100 HB2 SER 79 + H SER 79 OK 88 100 - 88 - 3.6=84, 1.8/326=19, 331/4.6=5 HB2 SER 79 - H SER 379 OK 17 100 - 17 - 1.8/2847=5, 4.1/323=4...(6) HA SER 79 - H SER 379 OK 16 100 - 16 - 3.0/2847=4, 3.6/323=4...(5) HA VAL 77 - H SER 379 OK 15 89 - 17 - 3.6/297=6, 3.2/2766=4...(4) HA VAL 77 - H SER 79 OK 15 89 - 17 - 3.6/321=8, 3.2/2766=4 HA PRO 126 - H SER 379 lone 3 100 - 3 - HA PRO 126 - H SER 79 lone 3 100 - 3 - HA PRO 109 - H SER 379 lone 2 83 - 3 - HA PRO 109 - H SER 79 lone 2 83 - 3 - HA PHE 47 - H SER 379 lone 2 95 - 2 - HA PHE 47 - H SER 79 lone 2 95 - 2 - HA3 GLY 57 - H SER 79 lone 1 85 - 2 - HA3 GLY 57 - H SER 379 lone 1 85 - 2 - HA GLU 41 - H SER 79 lone 1 73 - 1 - HA GLU 41 - H SER 379 lone 1 73 - 1 - Peak 331 from n15no.peaks (4.44, 9.09, 119.98 ppm; 4.05 A): 2 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 99 100 - 99 - 4.1=99, 330/4.6=8...(5) HA SER 79 - H LYS 380 OK 25 100 - 25 - 3.0/323=6, 3.0/2845=6...(8) HB2 SER 79 - H LYS 380 OK 24 100 - 24 - 1.8/2845=7, 3.6/323=5...(7) HA PRO 109 - H LYS 80 lone 7 83 - 8 - 2.3/1043=1 HA PRO 109 - H LYS 380 lone 7 83 - 8 - 2.3/1043=1 HA VAL 77 - H LYS 80 lone 4 89 - 5 - 327/4.6=1 HA VAL 77 - H LYS 380 lone 4 89 - 5 - 330/4.6=1 HA PRO 126 - H LYS 80 lone 2 100 - 2 - HA PRO 126 - H LYS 380 lone 2 100 - 2 - HA PHE 47 - H LYS 80 lone 1 95 - 2 - HA PHE 47 - H LYS 380 lone 1 95 - 2 - HA GLU 41 - H LYS 80 lone 1 73 - 1 - HA GLU 41 - H LYS 380 lone 1 73 - 1 - HA3 GLY 57 - H LYS 80 lone 1 85 - 1 - HA3 GLY 57 - H LYS 380 lone 1 85 - 1 - Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A): 1 out of 24 assignments used, quality = 1.00: HB3 SER 79 + H LYS 80 OK 100 100 - 100 - 4.1=100 HB3 SER 79 - H LYS 380 OK 39 100 - 39 - 2845=9, 2846/4.6=9...(9) HA PHE 92 - H LYS 380 lone 8 100 - 8 - 3230/8290=1, 3230/8290=1 HA PHE 92 - H LYS 80 lone 8 100 - 8 - 3230/8290=1, 3230/8290=1 HA ILE 100 - H LYS 380 lone 6 90 - 7 - 3.9/1041=2, 424/5.0=2 HA ILE 100 - H LYS 80 lone 6 90 - 6 - 3.9/1041=2, 424/5.1=1 HA PRO 112 - H LYS 80 lone 5 92 - 6 - HA PRO 112 - H LYS 380 lone 5 92 - 6 - HD2 PRO 75 - H LYS 80 lone 3 100 - 3 - HD2 PRO 75 - H LYS 380 lone 3 100 - 3 - HB3 SER 111 - H LYS 380 lone 3 100 - 3 - HB3 SER 111 - H LYS 80 lone 3 100 - 3 - HA ARG 46 - H LYS 80 lone 2 93 - 2 - HA ARG 46 - H LYS 380 lone 2 93 - 2 - HA GLN 71 - H LYS 80 lone 2 90 - 2 - HA GLN 71 - H LYS 380 lone 2 90 - 2 - HA GLN 91 - H LYS 380 lone 2 71 - 2 - HA GLN 91 - H LYS 80 lone 2 71 - 2 - HA GLN 105 - H LYS 380 lone 1 81 - 1 - QA GLY 127 - H LYS 380 lone 1 65 - 1 - QA GLY 127 - H LYS 80 lone 1 65 - 1 - HA GLN 105 - H LYS 80 lone 1 81 - 1 - QA GLY 121 - H LYS 80 lone 1 87 - 1 - QA GLY 121 - H LYS 380 lone 1 87 - 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 85 100 - 86 - 2901=15, 3.6/334=14...(24) HA ARG 66 - H LYS 380 OK 22 92 - 24 - 2.5/1043=3, 3.0/329=2...(13) HA ARG 66 - H LYS 80 OK 22 92 - 24 - 2.5/1043=3, 3.0/329=2...(13) HA LEU 84 - H LYS 380 OK 15 78 - 20 - ~2904=6, ~8248=3, ~387=2...(5) HA LEU 84 - H LYS 80 OK 14 78 - 18 - ~2904=5, ~8248=2, ~387=2...(5) HA LEU 62 - H LYS 380 OK 12 100 - 12 - 286/4.0=1, 739/4.0=1 HA LEU 62 - H LYS 80 OK 11 100 - 11 - 740/4.0=1, 739/4.0=1 HA LEU 45 - H LYS 380 poor 8 78 - 11 - 3.0/1040=1, ~284=1...(4) HA LEU 45 - H LYS 80 poor 8 78 - 11 - 3.0/1040=1, ~284=1, 739/4.0=1 HA GLU 113 - H LYS 380 lone 8 95 - 8 - 3825/4.6=2 HA GLU 113 - H LYS 80 lone 8 95 - 8 - 3825/4.7=2 HD3 PRO 112 - H LYS 380 lone 6 81 - 7 - HD3 PRO 112 - H LYS 80 lone 6 81 - 7 - HA3 GLY 94 - H LYS 380 lone 3 100 - 3 - HA3 GLY 94 - H LYS 80 lone 3 100 - 3 - HA VAL 104 - H LYS 380 lone 2 96 - 2 - HA VAL 104 - H LYS 80 lone 2 96 - 2 - HD3 PRO 58 - H LYS 380 lone 1 57 - 2 - HD3 PRO 58 - H LYS 80 lone 1 57 - 2 - HA2 GLY 94 - H LYS 380 lone 1 63 - 1 - HA2 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 = 0.95: H LYS 80 + H GLU 81 OK 84 100 - 84 - 4.7=68, 4.0/2888=12...(17) H LYS 80 + H GLU 381 OK 68 100 - 68 - 329=13, 2.9/2900=11...(18) Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 4 out of 12 assignments used, quality = 0.92: H GLN 82 + H GLU 81 OK 68 97 - 70 - 4.5=45, 1062/3.7=9...(13) H GLN 82 + H GLU 381 OK 62 97 - 65 - 339=19, 3.6/2915=9...(18) H GLU 85 + H GLU 381 OK 20 96 - 21 - 4.6/337=4, 1086/3.9=2...(9) H GLU 85 + H GLU 81 OK 19 96 - 20 - 4.6/337=3, 1086/3.7=3...(9) H ALA 43 - H GLU 381 lone 8 100 - 8 - 696/4.7=2, 2916/3.0=1 H ALA 43 - H GLU 81 lone 7 100 - 7 - 696/4.9=2, 2916/2.9=1 HE21 GLN 71 - H GLU 381 lone 3 100 - 3 - HE21 GLN 71 - H GLU 81 lone 3 100 - 3 - 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 2 65 - 2 - Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 4 out of 4 assignments used, quality = 0.91: H MET 83 + H GLU 381 OK 68 95 - 72 - 350=24, 4.6/339=13...(14) H MET 83 + H GLU 81 OK 64 95 - 68 - 350=23, 338/4.5=16...(14) H GLU 125 + H GLU 381 OK 13 100 - 13 - 2918/3.0=3, 2903/3.6=3 H GLU 125 + H GLU 81 OK 12 100 - 12 - 2918/2.9=2, 2903/3.6=2 Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.06 A): 4 out of 10 assignments used, quality = 0.84: H LEU 84 + H GLU 381 OK 52 97 - 54 - 2917/3.0=16, 4.6/350=15...(13) H LEU 84 + H GLU 81 OK 49 97 - 51 - 4.6/350=14, 2917/2.9=13...(13) H ARG 78 + H GLU 381 OK 19 97 - 20 - 2917/3.0=3, 2904/3.6=2...(8) H ARG 78 + H GLU 81 OK 18 97 - 19 - 2917/2.9=2, 6.2/1044=2...(8) H CYS 49 - H GLU 381 lone 7 97 - 7 - 2917/3.0=2 H CYS 49 - H GLU 81 lone 6 97 - 6 - 2917/2.9=2 H ARG 108 - H GLU 381 lone 3 81 - 4 - H ARG 108 - H GLU 81 lone 3 81 - 4 - H GLY 106 - H GLU 381 lone 3 60 - 4 - 2917/3.0=1 H GLY 106 - H GLU 81 lone 2 60 - 4 - Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.79: H MET 83 + H GLN 82 OK 63 99 - 64 - 4.6=46, 350/4.5=7...(11) H MET 83 + H GLN 382 OK 42 99 - 42 - 347=11, 350/4.6=7...(13) H GLU 125 - H GLN 382 lone 7 100 - 7 - 2918/3.6=1, 336/4.6=1 H GLU 125 - H GLN 82 lone 6 100 - 6 - 2918/3.6=1 Peak 339 from n15no.peaks (8.72, 7.85, 118.66 ppm; 3.61 A): 2 out of 2 assignments used, quality = 0.89: H GLU 81 + H GLN 82 OK 72 97 - 75 - 4.5=51, 3.7/1062=10...(12) H GLU 81 + H GLN 382 OK 60 97 - 62 - 335=15, 2915/3.6=10...(18) Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 2 out of 8 assignments used, quality = 0.69: H SER 79 + H GLN 82 OK 44 93 - 47 - 322=15, 2933/2.9=14...(8) H SER 79 + H GLN 382 OK 44 93 - 47 - 322=15, 2933/3.0=14...(8) H GLU 60 - H GLN 82 lone 4 78 - 5 - H GLU 60 - H GLN 382 lone 4 78 - 4 - H GLN 105 - H GLN 82 lone 2 81 - 2 - H GLN 105 - H GLN 382 lone 2 81 - 2 - H GLY 39 - H GLN 82 lone 1 78 - 2 - H GLY 39 - H GLN 382 lone 1 78 - 1 - 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 26 96 - 28 - 3.6/338=8, 3190=4...(10) QA GLY 106 - H GLN 82 lone 5 97 - 5 - 4.4/3622=1 QA GLY 106 - H GLN 382 lone 5 97 - 5 - 4.4/3622=1 HA ALA 115 - H GLN 382 lone 4 100 - 4 - HA ALA 115 - H GLN 82 lone 4 100 - 4 - HA ALA 116 - H GLN 382 lone 4 90 - 4 - 3.6/574=2 HA ALA 116 - H GLN 82 lone 3 90 - 4 - 3.6/574=2 HA GLN 59 - H GLN 82 lone 3 92 - 3 - HA GLN 59 - H GLN 382 lone 3 92 - 3 - HA LEU 89 - H GLN 382 lone 3 100 - 3 - HA LEU 89 - H GLN 82 lone 3 100 - 3 - QA GLY 127 - H GLN 82 lone 1 65 - 2 - QA GLY 127 - H GLN 382 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 LEU 65 - H GLN 382 lone 1 76 - 1 - HA LEU 65 - H GLN 82 lone 1 76 - 1 - HA GLN 91 - H GLN 382 lone 1 60 - 1 - 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): 4 out of 16 assignments used, quality = 0.69: HA SER 79 + H GLN 82 OK 30 100 - 30 - 3.0/340=16, ~2933=8, 344/4.5=5 HA SER 79 + H GLN 382 OK 29 100 - 29 - 3.0/340=16, ~2933=8...(4) HB2 SER 79 + H GLN 82 OK 21 100 - 21 - 3.6/340=14, 344/4.5=5 HB2 SER 79 + H GLN 382 OK 21 100 - 21 - 3.6/340=14, 344/4.6=5, 344/339=1 HA PRO 109 - H GLN 82 poor 9 83 - 11 - 2.3/1062=2, 2.3/1059=2 HA PRO 109 - H GLN 382 poor 9 83 - 11 - 2.3/1062=2, 2.3/1059=2 HA PRO 126 - H GLN 82 lone 4 100 - 4 - HA PRO 126 - H GLN 382 lone 4 100 - 4 - HA GLU 41 - H GLN 82 lone 3 73 - 5 - 5.0/1055=2 HA GLU 41 - H GLN 382 lone 3 73 - 4 - 5.0/1055=2 HA VAL 77 - H GLN 82 lone 3 89 - 3 - HA VAL 77 - H GLN 382 lone 3 89 - 3 - HA PHE 47 - H GLN 382 lone 1 95 - 1 - HA PHE 47 - H GLN 82 lone 1 95 - 1 - HA3 GLY 57 - H GLN 382 lone 1 85 - 1 - HA3 GLY 57 - H GLN 82 lone 1 85 - 1 - 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 82 lone 4 100 - 4 - ~2044=1, ~2049=1 HA HIS 51 - H GLN 382 lone 4 100 - 4 - ~2044=1, ~2049=1 Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 3.85 A): 4 out of 16 assignments used, quality = 0.68: HA SER 79 + H GLU 81 OK 27 100 - 27 - 3.6/334=13, 3.0/2846=8 HA SER 79 + H GLU 381 OK 25 100 - 25 - 3.6/334=11, 3.0/2846=8...(4) HB2 SER 79 + H GLU 81 OK 25 100 - 25 - 4.1/334=12, 1.8/2846=9 HB2 SER 79 + H GLU 381 OK 24 100 - 24 - 4.1/334=9, 1.8/2846=9...(4) HA PRO 109 - H GLU 81 lone 6 83 - 7 - 2.3/1049=1, 342/4.5=1 HA PRO 109 - H GLU 381 lone 6 83 - 7 - 2.3/1049=1, 342/4.6=1 HA VAL 77 - H GLU 381 lone 5 89 - 6 - 3.6/337=2, 3.0/1051=1 HA VAL 77 - H GLU 81 lone 5 89 - 6 - 3.6/337=2, 3.0/1051=1 HA PRO 126 - H GLU 81 lone 3 100 - 3 - HA PRO 126 - H GLU 381 lone 3 100 - 3 - HA GLU 41 - H GLU 81 lone 2 73 - 2 - HA GLU 41 - H GLU 381 lone 2 73 - 2 - HA PHE 47 - H GLU 381 lone 1 95 - 1 - HA PHE 47 - H GLU 81 lone 1 95 - 1 - HA3 GLY 57 - H GLU 381 lone 1 85 - 1 - HA3 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 - 2.9=100 HA GLU 81 + H GLU 381 OK 64 100 - 64 - 2915=16, 3.6/339=9...(17) HD2 PRO 126 - H GLU 381 lone 3 97 - 3 - HD3 PRO 98 - H GLU 81 lone 3 100 - 3 - HD2 PRO 126 - H GLU 81 lone 3 97 - 3 - HD3 PRO 98 - H GLU 381 lone 3 100 - 3 - HA GLU 54 - H GLU 81 lone 2 100 - 2 - HA GLU 54 - H GLU 381 lone 2 100 - 2 - HA ARG 48 - H GLU 381 lone 2 100 - 2 - HA ARG 48 - H GLU 81 lone 2 100 - 2 - HD3 PRO 58 - H GLU 81 lone 2 89 - 2 - HD3 PRO 58 - H GLU 381 lone 2 89 - 2 - HD3 PRO 112 - H GLU 381 lone 2 68 - 2 - HD3 PRO 112 - H GLU 81 lone 2 68 - 2 - HA2 GLY 110 - H GLU 81 lone 1 95 - 2 - HA2 GLY 110 - H GLU 381 lone 1 95 - 1 - HD2 PRO 40 - H GLU 81 lone 1 95 - 1 - HD2 PRO 40 - H GLU 381 lone 1 95 - 1 - QA GLY 128 - H GLU 81 lone 1 99 - 1 - QA GLY 128 - H GLU 381 lone 1 99 - 1 - HD2 PRO 97 - H GLU 81 lone 1 93 - 1 - HD2 PRO 97 - H GLU 381 lone 1 93 - 1 - Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.06 A): 4 out of 28 assignments used, quality = 0.72: HB3 SER 79 + H GLU 81 OK 29 89 - 32 - 4.1/334=13, 2846=9...(4) HB3 SER 79 + H GLU 381 OK 29 89 - 32 - 4.1/334=10, 2846=9...(5) HA GLN 82 + H GLU 381 OK 27 65 - 41 - 2.9/339=15, 3.6/350=12...(9) HA GLN 82 + H GLU 81 OK 24 65 - 37 - 2.9/339=18, 3.6/350=11...(6) HA PRO 112 - H GLU 381 lone 4 100 - 4 - HA PRO 112 - H GLU 81 lone 4 100 - 4 - HA PHE 92 - H GLU 381 lone 2 95 - 3 - HA PHE 92 - H GLU 81 lone 2 95 - 3 - HB3 SER 111 - H GLU 381 lone 2 93 - 2 - HB3 SER 111 - H GLU 81 lone 2 93 - 2 - HA GLN 71 - H GLU 381 lone 1 100 - 1 - HA GLN 71 - H GLU 81 lone 1 100 - 1 - HD2 PRO 75 - H GLU 381 lone 1 83 - 2 - HD2 PRO 75 - H GLU 81 lone 1 83 - 2 - QA GLY 127 - H GLU 81 lone 1 96 - 1 - QA GLY 127 - H GLU 381 lone 1 96 - 1 - QA GLY 106 - H GLU 381 lone 1 63 - 2 - HA GLN 105 - H GLU 381 lone 1 99 - 1 - QA GLY 106 - H GLU 81 lone 1 63 - 2 - HA GLN 105 - H GLU 81 lone 1 99 - 1 - HA GLN 91 - H GLU 381 lone 1 97 - 1 - HA GLN 91 - H GLU 81 lone 1 97 - 1 - HA ARG 46 - H GLU 381 lone 1 100 - 1 - HA ARG 46 - H GLU 81 lone 1 100 - 1 - HA GLN 59 - H GLU 381 lone 1 73 - 1 - HA GLN 59 - H GLU 81 lone 1 73 - 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 = 0.86: H GLN 82 + H MET 83 OK 52 97 - 53 - 4.6=35, 4.5/350=6...(12) H GLN 82 + H MET 383 OK 38 97 - 39 - 338=13, 4.5/350=6...(14) H GLU 85 + H MET 383 OK 33 96 - 35 - 356=7, 4.6/353=5...(10) H GLU 85 + H MET 83 OK 31 96 - 32 - 356=6, 4.6/353=6...(10) HE21 GLN 71 - H MET 383 lone 3 100 - 3 - HE21 GLN 71 - H MET 83 lone 3 100 - 3 - H ALA 43 - H MET 383 lone 2 100 - 2 - H ALA 43 - H MET 83 lone 2 100 - 2 - H ALA 42 - H MET 383 lone 2 92 - 2 - H ALA 42 - H MET 83 lone 2 92 - 2 - H LEU 118 - H MET 383 lone 1 65 - 2 - H LEU 118 - H MET 83 lone 1 65 - 2 - Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 4 out of 10 assignments used, quality = 0.88: H LEU 84 + H MET 83 OK 60 100 - 60 - 4.6=36, 3.2/3014=5...(12) H LEU 84 + H MET 383 OK 57 100 - 57 - 353=18, 3.6/351=7...(16) H ARG 78 + H MET 383 OK 18 68 - 27 - 4.6/320=5, 4.5/1069=4...(10) H ARG 78 + H MET 83 OK 18 68 - 26 - 4.6/320=5, 4.5/1069=4...(10) H CYS 49 - H MET 383 lone 2 71 - 3 - H GLY 106 - H MET 383 lone 2 93 - 2 - H CYS 49 - H MET 83 lone 2 71 - 3 - H GLY 106 - H MET 83 lone 2 93 - 2 - 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 = 0.79: H SER 79 + H MET 383 OK 55 98 - 56 - 320=21, 2933/3.6=16...(10) H SER 79 + H MET 83 OK 54 98 - 55 - 320=22, 2933/3.6=16...(9) H LEU 68 - H MET 383 poor 9 85 - 10 - 4.0/1069=5, 4.5/1075=2 H LEU 68 - H MET 83 poor 9 85 - 10 - 4.0/1069=5, 4.5/1075=2 H ALA 116 - H MET 383 lone 3 68 - 4 - H ALA 116 - H MET 83 lone 3 68 - 4 - H LEU 89 - H MET 383 lone 2 73 - 3 - H LEU 89 - H MET 83 lone 2 73 - 3 - Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.52 A): 2 out of 2 assignments used, quality = 0.88: H GLU 81 + H MET 383 OK 66 100 - 67 - 336=18, 339/4.6=12...(15) H GLU 81 + H MET 83 OK 63 100 - 63 - 336=17, 4.5/338=15...(15) 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 - 3.0=100 HA MET 83 + H MET 383 OK 69 99 - 70 - 2979=11, 3.9/1068=9...(19) HD2 PRO 109 - H MET 383 OK 15 99 - 15 - 312/4.0=2, 696/4.0=2...(6) HD2 PRO 109 - H MET 83 OK 14 99 - 14 - 312/4.0=2, 696/4.0=2...(6) HD3 PRO 40 - H MET 383 lone 0 63 - 0 - HD3 PRO 40 - H MET 83 lone 0 63 - 0 - Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 1 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 23 100 - 23 - 2.9/338=12, 341/4.6=3...(6) HA LEU 89 - H MET 383 lone 3 83 - 4 - QA GLY 106 - H MET 383 lone 3 100 - 3 - HA GLN 59 - H MET 383 lone 3 100 - 3 - HA GLN 59 - H MET 83 lone 3 100 - 3 - QA GLY 106 - H MET 83 lone 3 100 - 3 - HA LEU 89 - H MET 83 lone 3 83 - 4 - HA ALA 115 - H MET 383 lone 3 85 - 3 - HA ALA 115 - H MET 83 lone 3 85 - 3 - HA GLN 91 - H MET 383 lone 2 93 - 2 - HA GLN 91 - H MET 83 lone 2 93 - 2 - HA GLN 71 - H MET 383 lone 2 76 - 2 - HA GLN 71 - H MET 83 lone 2 76 - 2 - HA PRO 112 - H MET 383 lone 2 73 - 2 - HA PRO 112 - H MET 83 lone 2 73 - 2 - 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 83 lone 1 96 - 1 - QA GLY 127 - H MET 383 lone 1 96 - 1 - HA ARG 46 - H MET 383 lone 1 71 - 1 - HA ARG 46 - H MET 83 lone 1 71 - 1 - QA GLY 121 - H MET 383 lone 0 81 - 1 - QA GLY 121 - H MET 83 lone 0 81 - 1 - QD PRO 38 - H MET 383 lone 0 63 - 1 - QD PRO 38 - H MET 83 lone 0 63 - 1 - Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 2 out of 4 assignments used, quality = 0.83: H MET 83 + H LEU 84 OK 61 95 - 65 - 4.6=40, 3014/3.2=7...(15) H MET 83 + H LEU 384 OK 57 95 - 60 - 348=16, 351/3.6=7...(18) H GLU 125 - H LEU 384 lone 10 100 - 10 - 2979/3.6=2, 2986/4.6=1...(4) H GLU 125 - H LEU 84 lone 10 100 - 9 - 2979/3.6=1, 2986/4.6=1...(4) Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 4 out of 12 assignments used, quality = 0.85: H GLU 85 + H LEU 84 OK 56 100 - 56 - 4.6=35, 3.9/3013=10...(9) H GLU 85 + H LEU 384 OK 51 100 - 51 - 355=17, 3.9/3013=6...(13) H GLN 82 + H LEU 384 OK 18 68 - 26 - 3.6/2917=7, 4.6/353=6...(8) H GLN 82 + H LEU 84 OK 16 68 - 23 - 4.6/353=6, 3.6/2917=5...(6) H ALA 42 - H LEU 384 lone 5 100 - 5 - H ALA 42 - H LEU 84 lone 4 100 - 4 - HE21 GLN 71 - H LEU 384 lone 3 96 - 3 - H ALA 43 - H LEU 384 lone 3 89 - 3 - H ALA 43 - H LEU 84 lone 3 89 - 3 - HE21 GLN 71 - H LEU 84 lone 3 96 - 3 - H VAL 119 - H LEU 384 lone 1 63 - 1 - H VAL 119 - H LEU 84 lone 1 63 - 1 - Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 2 out of 10 assignments used, quality = 0.80: H LEU 84 + H GLU 85 OK 59 100 - 60 - 4.6=38, 3013/3.9=11...(9) H LEU 84 + H GLU 385 OK 51 100 - 51 - 354=15, 3013/4.0=6...(12) H ARG 78 - H GLU 85 poor 7 68 - 11 - 4.5/1083=2, 361/4.5=1, 4.6/322=1 H ARG 78 - H GLU 385 poor 7 68 - 11 - 4.5/1083=2 H GLY 106 - H GLU 85 lone 4 93 - 4 - 2.5/385=1 H GLY 106 - H GLU 385 lone 4 93 - 4 - 2.5/385=1 H CYS 49 - H GLU 385 lone 3 71 - 4 - 759/3.6=2 H CYS 49 - H GLU 85 lone 3 71 - 4 - 759/3.6=2 H ALA 102 - H GLU 385 lone 0 60 - 1 - H ALA 102 - H GLU 85 lone 0 60 - 1 - Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.79: H MET 83 + H GLU 385 OK 55 95 - 59 - 353/4.7=12, 3014/4.0=12...(14) H MET 83 + H GLU 85 OK 53 95 - 56 - 353/4.6=14, 3014/3.9=11...(14) H GLU 125 - H GLU 385 lone 9 100 - 9 - 353/4.7=2, 3014/4.0=2 H GLU 125 - H GLU 85 lone 8 100 - 8 - 353/4.6=2, 3014/3.9=2 Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 2 out of 2 assignments used, quality = 0.82: H LEU 87 + H GLU 385 OK 59 100 - 59 - 3011/4.0=14, 3017/3.6=14...(13) H LEU 87 + H GLU 85 OK 57 100 - 57 - 359/4.5=14, 3011/3.9=14...(14) Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 2 out of 6 assignments used, quality = 0.78: H LEU 86 + H GLU 85 OK 61 95 - 65 - 4.5=47, 3009/3.9=7...(9) H LEU 86 + H GLU 385 OK 44 95 - 46 - 360=15, 3009/4.0=7...(12) HZ PHE 47 - H GLU 85 lone 6 76 - 8 - 3009/3.9=1, 3023/4.9=1...(4) HZ PHE 47 - H GLU 385 lone 6 76 - 7 - 3009/4.0=1, 294/1089=1 HD1 TRP 72 - H GLU 85 lone 3 68 - 5 - 3009/3.9=1 HD1 TRP 72 - H GLU 385 lone 3 68 - 4 - 3009/4.0=1 Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 2 out of 4 assignments used, quality = 0.89: H LEU 87 + H LEU 86 OK 69 100 - 69 - 4.6=36, 3084/4.0=8...(17) H LEU 87 + H LEU 386 OK 65 100 - 66 - 363=14, 4.6/362=6...(22) H ARG 46 - H LEU 386 lone 4 76 - 5 - H ARG 46 - H LEU 86 lone 4 76 - 5 - Peak 360 from n15no.peaks (7.88, 7.19, 118.75 ppm; 3.52 A): 2 out of 12 assignments used, quality = 0.83: H GLU 85 + H LEU 86 OK 66 100 - 67 - 4.5=48, 3.9/3009=7...(10) H GLU 85 + H LEU 386 OK 50 100 - 50 - 358=17, 3.9/3009=7...(12) H ALA 43 - H LEU 86 lone 5 89 - 6 - 2.9/1651=2 H ALA 43 - H LEU 386 lone 5 89 - 5 - 2.9/1651=1 H GLN 82 - H LEU 86 lone 4 68 - 6 - 2.9/381=1, 3044/3.6=1 H GLN 82 - H LEU 386 lone 4 68 - 6 - 2.9/381=1, 3044/3.6=1 H ALA 42 - H LEU 86 lone 4 100 - 3 - H ALA 42 - H LEU 386 lone 4 100 - 3 - HE21 GLN 71 - H LEU 386 lone 2 96 - 2 - HE21 GLN 71 - H LEU 86 lone 2 96 - 2 - H VAL 119 - H LEU 386 lone 1 63 - 2 - H VAL 119 - H LEU 86 lone 1 63 - 2 - Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 4 out of 10 assignments used, quality = 0.88: H LEU 84 + H LEU 386 OK 61 100 - 61 - 3.2/3009=13, 3.6/382=11...(14) H LEU 84 + H LEU 86 OK 59 100 - 59 - 4.6/358=14, 3.2/3009=13...(14) H ARG 78 + H LEU 86 OK 15 85 - 18 - 4.5/1093=3, 300/3.0=3...(6) H ARG 78 + H LEU 386 OK 15 85 - 18 - 4.5/1093=3, 300/3.0=3...(6) H ARG 108 - H LEU 86 lone 5 60 - 8 - 4.8/382=4 H ARG 108 - H LEU 386 lone 5 60 - 8 - 4.8/382=4 H GLY 106 - H LEU 86 lone 3 81 - 4 - H CYS 49 - H LEU 86 lone 3 87 - 4 - H CYS 49 - H LEU 386 lone 3 87 - 4 - H GLY 106 - H LEU 386 lone 3 81 - 4 - Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 4.41 A): 2 out of 2 assignments used, quality = 0.91: H VAL 88 + H LEU 386 OK 73 100 - 73 - 3045/3.6=16, 364/4.5=14...(22) H VAL 88 + H LEU 86 OK 68 100 - 68 - 3045/3.6=15, 4.6/359=14...(23) Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 3 out of 6 assignments used, quality = 0.94: H LEU 86 + H LEU 87 OK 72 100 - 72 - 4.6=38, 4.0/3084=8...(22) H LEU 86 + H LEU 387 OK 71 100 - 72 - 359=23, 362/4.6=6...(26) HZ PHE 47 + H LEU 387 OK 23 92 - 25 - 321/4.6=5, 288/4.0=4...(9) HZ PHE 47 - H LEU 87 OK 23 92 - 25 - 321/4.6=5, 288/3.9=4...(9) HD1 TRP 72 - H LEU 387 OK 21 87 - 24 - 52/3.0=3, ~250=2...(12) HD1 TRP 72 - H LEU 87 OK 21 87 - 24 - 52/2.9=3, ~250=2...(11) Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 2 out of 2 assignments used, quality = 0.92: H VAL 88 + H LEU 387 OK 72 96 - 75 - 369=21, 3.0/376=10...(25) H VAL 88 + H LEU 87 OK 71 96 - 75 - 4.6=42, 3.0/376=9...(23) Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A): 6 out of 14 assignments used, quality = 0.93: H LEU 89 + H VAL 88 OK 71 99 - 72 - 4.7=49, 4.1/3161=11...(11) H LEU 89 + H VAL 388 OK 61 99 - 62 - 401=19, 4.1/3161=9...(16) H ALA 116 + H VAL 388 OK 12 97 - 12 - 4.6/367=1, 3166/4.0=1 H ALA 116 + H VAL 88 OK 12 97 - 12 - 4.6/367=1, 3166/4.0=1 H GLN 101 + H VAL 388 OK 10 85 - 12 - 401=3, 1138/4.0=2...(4) H GLN 101 + H VAL 88 OK 10 85 - 12 - 401=3, 1138/4.0=2, 4.3/1122=1 H LEU 68 - H VAL 388 lone 9 100 - 9 - 3163/4.0=2, 3156/3.0=1 H LEU 68 - H VAL 88 lone 9 100 - 9 - 3163/4.0=2, 3156/3.0=1 H SER 79 - H VAL 88 lone 5 71 - 8 - 324/4.6=2, 3163/4.0=1 H SER 79 - H VAL 388 lone 5 71 - 8 - 324/4.6=2, 3163/4.0=1 H GLN 59 - H VAL 388 lone 2 68 - 4 - H GLN 59 - H VAL 88 lone 2 68 - 4 - H GLY 127 - H VAL 388 lone 1 68 - 2 - 4.1/3160=1 H GLY 127 - H VAL 88 lone 1 68 - 2 - 4.1/3160=1 Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.63 A): 2 out of 14 assignments used, quality = 0.82: H LEU 89 + H LEU 387 OK 60 99 - 61 - 3.6/376=16, 4.7/364=15...(12) H LEU 89 + H LEU 87 OK 54 99 - 55 - 4.7/364=15, 3.6/376=13...(12) H SER 79 - H LEU 387 poor 9 71 - 12 - 324=4, 3088/3.6=2, 1034/4.6=1 H SER 79 - H LEU 87 poor 9 71 - 12 - 324=4, 3088/3.6=2, 1034/4.3=1 H LEU 68 - H LEU 387 lone 8 100 - 8 - 4.5/2532=2, 365/4.6=1 H ALA 116 - H LEU 387 lone 8 97 - 8 - 365/4.6=2 H ALA 116 - H LEU 87 lone 8 97 - 8 - 365/4.6=2 H LEU 68 - H LEU 87 lone 8 100 - 8 - 4.5/2532=2, 365/4.6=1 H GLN 101 - H LEU 387 lone 7 85 - 8 - 401/4.6=2 H GLN 101 - H LEU 87 lone 6 85 - 7 - 401/4.6=2 H GLN 59 - H LEU 387 lone 2 68 - 4 - H GLN 59 - H LEU 87 lone 2 68 - 4 - H GLY 127 - H LEU 387 lone 1 68 - 2 - H GLY 127 - H LEU 87 lone 1 68 - 2 - Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 6 out of 10 assignments used, quality = 0.92: H GLU 90 + H VAL 388 OK 61 100 - 61 - 405=26, 4.6/401=13...(12) H GLU 90 + H VAL 88 OK 58 100 - 58 - 405=24, 4.6/401=15...(12) H ALA 117 + H VAL 388 OK 21 90 - 23 - 1298/4.0=8, 1297/4.0=4...(5) H ALA 117 + H VAL 88 OK 21 90 - 23 - 1298/4.0=8, 1297/4.0=4...(5) H ALA 63 + H VAL 388 OK 14 90 - 16 - 8205/4.0=5, 4.6/1120=2 H ALA 63 + H VAL 88 OK 13 90 - 15 - 8205/4.0=4, 4.6/1120=2 H HIS 51 - H VAL 388 lone 2 85 - 2 - H HIS 51 - H VAL 88 lone 2 85 - 2 - 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): 4 out of 8 assignments used, quality = 0.87: H GLU 85 + H VAL 388 OK 45 65 - 69 - 3.0/3045=21, 4.5/362=15...(16) H GLU 85 + H VAL 88 OK 45 65 - 68 - 3.0/3045=20, 3.6/3020=14...(16) H GLN 91 + H VAL 388 OK 36 85 - 42 - 4.6/405=13, 1160/4.0=9...(10) H GLN 91 + H VAL 88 OK 35 85 - 41 - 4.6/405=12, 1160/4.0=9...(10) H VAL 119 - H VAL 388 lone 7 100 - 7 - 4.0/1121=1, 3155/3.0=1 H VAL 119 - H VAL 88 lone 7 100 - 7 - 4.0/1121=1, 3155/3.0=1 H ALA 42 - H VAL 388 lone 3 73 - 4 - H ALA 42 - H VAL 88 lone 3 73 - 4 - Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.95: H LEU 87 + H VAL 388 OK 78 100 - 78 - 364=24, 376/3.0=11...(27) H LEU 87 + H VAL 88 OK 78 100 - 78 - 4.6=46, 376/3.0=9...(26) H ARG 46 - H VAL 388 lone 2 76 - 2 - H ARG 46 - H VAL 88 lone 2 76 - 2 - Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.40 A): 4 out of 6 assignments used, quality = 0.99: H LEU 86 + H VAL 388 OK 77 100 - 77 - 362=25, 3.6/3045=16...(24) H LEU 86 + H VAL 88 OK 73 100 - 73 - 362=24, 3.6/3045=15...(24) HZ PHE 47 + H VAL 88 OK 65 92 - 70 - 321=20, 88/3.0=17...(16) HZ PHE 47 + H VAL 388 OK 65 92 - 70 - 321=20, 88/3.0=17...(16) HD1 TRP 72 - H VAL 388 OK 18 87 - 21 - 52/3.6=5, 363/4.6=3...(6) HD1 TRP 72 - H VAL 88 OK 17 87 - 20 - 52/3.6=5, 363/4.6=2...(6) 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 78 100 - 78 - 2.9/364=19, 3.0/3107=14...(19) HA ALA 95 - H VAL 88 OK 14 100 - 14 - 350/4.2=3, 835/4.2=3, 374/4.6=2 HA ALA 95 - H VAL 388 OK 13 100 - 13 - 350/4.6=3, 835/4.6=2, 374/4.6=2 HA PRO 38 - H VAL 88 lone 1 73 - 2 - HA PRO 38 - H VAL 388 lone 1 73 - 2 - Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 4 out of 18 assignments used, quality = 0.74: HA GLU 85 + H VAL 388 OK 43 98 - 44 - 3045=25, 3.6/362=12...(5) HA GLU 85 + H VAL 88 OK 42 98 - 42 - 3045=24, 3.6/362=11...(5) HA GLU 90 + H VAL 388 OK 11 65 - 17 - 3.0/405=12, 3.6/368=4, 409/405=1 HA GLU 90 + H VAL 88 OK 11 65 - 17 - 3.0/405=12, 3.6/368=4, 409/405=1 HA GLU 114 - H VAL 88 poor 9 76 - 12 - 3881/4.0=3, 3875=2...(4) HA LEU 96 - H VAL 388 lone 9 100 - 9 - 3151/4.0=2, 918/4.0=1 HA LEU 96 - H VAL 88 lone 9 100 - 9 - 3151/4.0=2, 918/4.0=1 HA GLU 114 - H VAL 388 poor 8 76 - 11 - 3881/4.0=3, 3875=2, 3874/4.7=1 HA LEU 68 - H VAL 388 lone 6 100 - 6 - 3151/4.0=2, 3.0/365=1 HA LEU 68 - H VAL 88 lone 6 100 - 6 - 3151/4.0=2, 3.0/365=1 HA2 GLY 39 - H VAL 388 lone 4 100 - 4 - HA2 GLY 39 - H VAL 88 lone 4 100 - 4 - HD2 PRO 58 - H VAL 388 lone 3 65 - 5 - 3151/4.0=2 HD2 PRO 58 - H VAL 88 lone 3 65 - 5 - 3151/4.0=2 HA ALA 43 - H VAL 388 lone 2 89 - 2 - HA ALA 43 - H VAL 88 lone 2 89 - 2 - HA ALA 42 - H VAL 88 lone 2 100 - 2 - HA ALA 42 - H VAL 388 lone 2 100 - 2 - 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 72 99 - 73 - 3157=15, 3.2/3161=13...(21) HD3 PRO 126 - H VAL 388 OK 11 98 - 11 - 3.0/3160=2, 676/4.0=2...(5) HD3 PRO 126 - H VAL 88 OK 10 98 - 11 - 3.0/3160=2, 676/4.0=2...(5) HD3 PRO 40 - H VAL 388 lone 2 68 - 3 - HD3 PRO 40 - H VAL 88 lone 2 68 - 3 - HA LEU 93 - H VAL 388 lone 1 60 - 2 - HA LEU 93 - H VAL 88 lone 1 60 - 2 - 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 - 2.9=100 HA LEU 87 + H LEU 387 OK 73 100 - 73 - 3.6/364=13, 3.0/3106=11...(18) HA ALA 95 - H LEU 387 OK 14 100 - 14 - 350/4.0=2, 835/4.0=2...(6) HA ALA 95 - H LEU 87 OK 14 100 - 14 - 350/3.9=2, 835/3.9=2...(6) HA PRO 38 - H LEU 387 lone 1 73 - 1 - HA PRO 38 - H LEU 87 lone 1 73 - 1 - 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 67 100 - 67 - 3.0/359=18, 2.9/3084=13...(14) HA ARG 103 - H LEU 87 OK 13 100 - 13 - 3557/4.3=2, 340/4.3=2, 378/4.6=2 HA ARG 103 - H LEU 387 OK 12 100 - 13 - 3557/4.6=2, 340/4.6=2, 378/4.5=2 HA GLU 76 - H LEU 87 lone 4 99 - 4 - HA GLU 76 - H LEU 387 lone 4 99 - 4 - HA LEU 118 - H LEU 87 lone 4 100 - 4 - HA LEU 118 - H LEU 387 lone 4 100 - 4 - HA GLU 67 - H LEU 387 lone 3 71 - 4 - 3.6/366=1 HA GLU 67 - H LEU 87 lone 3 71 - 4 - 3.6/366=1 HA3 GLY 39 - H LEU 387 lone 1 73 - 2 - HA3 GLY 39 - H LEU 87 lone 1 73 - 2 - HA2 GLY 57 - H LEU 87 lone 1 81 - 1 - HA2 GLY 57 - H LEU 387 lone 1 81 - 1 - HA PRO 98 - H LEU 387 lone 1 68 - 1 - HA PRO 98 - H LEU 87 lone 1 68 - 1 - Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A): 2 out of 8 assignments used, quality = 0.69: HA VAL 88 + H LEU 387 OK 48 92 - 52 - 3.0/364=17, 3.2/1107=11...(10) HA VAL 88 + H LEU 87 OK 41 92 - 45 - 3.0/364=17, 3.2/1107=10...(9) HD3 PRO 126 - H LEU 387 lone 3 100 - 3 - 373/4.6=1 HD3 PRO 126 - H LEU 87 lone 3 100 - 3 - 373/4.6=1 HA2 GLY 94 - H LEU 387 lone 3 68 - 4 - HA2 GLY 94 - H LEU 87 lone 3 68 - 4 - HA LEU 93 - H LEU 387 lone 2 81 - 2 - HA LEU 93 - H LEU 87 lone 2 81 - 2 - Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 4 out of 8 assignments used, quality = 0.92: HA LEU 87 + H LEU 386 OK 70 99 - 71 - 2.9/359=22, 3.6/362=19...(13) HA LEU 87 + H LEU 86 OK 63 99 - 63 - 2.9/359=23, 3.6/362=17...(12) HA PRO 109 + H LEU 86 OK 13 65 - 19 - 3.6/382=6, 2.3/1094=5...(5) HA PRO 109 + H LEU 386 OK 13 65 - 19 - 3.6/382=6, 2.3/1094=5...(5) HA ALA 95 - H LEU 386 lone 8 99 - 8 - 374/4.5=2 HA ALA 95 - H LEU 86 lone 7 99 - 7 - 374/4.6=2 HA GLU 41 - H LEU 386 lone 6 76 - 8 - 5.0/1567=1, 4.0/1093=1 HA GLU 41 - H LEU 86 lone 6 76 - 7 - 5.0/1567=1, 4.0/1093=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 65 100 - 65 - 3.6/359=12, 4.0/1099=9...(21) HA ARG 103 - H LEU 386 OK 17 95 - 18 - 3.0/1094=2, 3557/4.0=2...(6) HA ARG 103 - H LEU 86 OK 17 95 - 18 - 3.0/1094=2, 821/4.0=2...(6) HA LEU 118 - H LEU 386 lone 6 100 - 6 - HA LEU 118 - H LEU 86 lone 6 100 - 6 - HA GLU 76 - H LEU 386 lone 6 100 - 6 - HA GLU 76 - H LEU 86 lone 6 100 - 6 - HA GLU 67 - H LEU 386 lone 3 89 - 3 - HA GLU 67 - H LEU 86 lone 3 89 - 3 - HA3 GLY 39 - H LEU 386 lone 2 90 - 3 - HA3 GLY 39 - H LEU 86 lone 2 90 - 3 - HA2 GLY 57 - H LEU 86 lone 2 95 - 2 - HA2 GLY 57 - H LEU 386 lone 2 95 - 2 - HA GLU 60 - H LEU 86 lone 1 63 - 1 - HA GLU 60 - H LEU 386 lone 1 63 - 1 - Peak 380 from n15no.peaks (4.09, 7.19, 118.75 ppm; 4.05 A): 2 out of 18 assignments used, quality = 0.95: HA GLU 85 + H LEU 86 OK 93 93 - 100 - 3.6=100 HA GLU 85 + H LEU 386 OK 19 93 - 21 - 3.0/358=12, 384/4.6=3...(5) HD2 PRO 58 - H LEU 86 lone 6 100 - 6 - 2.3/1093=2, 384/4.5=2, 331/3.9=2 HD2 PRO 58 - H LEU 386 lone 6 100 - 6 - 2.3/1093=2, 384/4.6=1, 331/4.0=1 HA GLU 114 - H LEU 86 lone 5 100 - 5 - 331/3.9=2, 384/4.5=1 HA GLU 114 - H LEU 386 lone 5 100 - 5 - 331/4.0=2, 384/4.6=1 HA ALA 42 - H LEU 86 lone 3 63 - 5 - 5.0/1651=1, 3.6/360=1 HA ALA 42 - H LEU 386 lone 3 63 - 5 - 5.0/1651=1 HA LEU 96 - H LEU 86 lone 2 81 - 3 - 331/3.9=1 HA LEU 96 - H LEU 386 lone 2 81 - 3 - 331/4.0=1 HA LEU 68 - H LEU 386 lone 2 83 - 2 - HA LEU 68 - H LEU 86 lone 2 83 - 2 - HA2 GLY 39 - H LEU 386 lone 2 71 - 3 - HA2 GLY 39 - H LEU 86 lone 2 71 - 2 - HA TYR 52 - H LEU 86 lone 1 93 - 1 - HA TYR 52 - H LEU 386 lone 1 93 - 1 - HA ALA 63 - H LEU 386 lone 1 93 - 1 - HA ALA 63 - H LEU 86 lone 1 93 - 1 - Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 4.68 A): 4 out of 26 assignments used, quality = 0.51: HA LEU 89 + H LEU 86 OK 22 83 - 27 - ~1886=5, ~1888=5...(8) HA LEU 89 + H LEU 386 OK 22 83 - 27 - ~1886=5, ~1888=5...(8) HA GLN 82 + H LEU 86 OK 10 100 - 11 - 385/4.5=5, 2.5/1094=1, 2.9/360=1 HA GLN 82 + H LEU 386 OK 10 100 - 10 - 385/4.6=4, 2.5/1094=1...(4) HA GLN 91 - H LEU 86 poor 10 93 - 11 - 3.0/1150=4, ~1152=4 HA GLN 91 - H LEU 386 poor 10 93 - 11 - 3.0/1150=4, ~1152=4 HA PRO 112 - H LEU 386 lone 4 73 - 6 - HA PRO 112 - H LEU 86 lone 4 73 - 6 - HA GLN 59 - H LEU 86 lone 4 100 - 4 - HA GLN 59 - H LEU 386 lone 4 100 - 4 - HA ALA 115 - H LEU 86 lone 4 85 - 4 - 385/4.5=1 QA GLY 106 - H LEU 86 lone 3 100 - 3 - 385/4.5=1 HA ALA 115 - H LEU 386 lone 3 85 - 4 - QA GLY 106 - H LEU 386 lone 3 100 - 3 - HA ARG 46 - H LEU 386 lone 2 71 - 3 - 2.9/359=1 QA GLY 127 - H LEU 86 lone 2 96 - 2 - QA GLY 127 - H LEU 386 lone 2 96 - 2 - HA ARG 46 - H LEU 86 lone 2 71 - 3 - 2.9/359=1 HA GLN 105 - H LEU 86 lone 2 87 - 2 - HA GLN 105 - H LEU 386 lone 2 87 - 2 - HA GLN 71 - H LEU 386 lone 1 76 - 2 - HA GLN 71 - H LEU 86 lone 1 76 - 2 - QA GLY 121 - H LEU 86 lone 1 81 - 2 - QA GLY 121 - H LEU 386 lone 1 81 - 2 - QD PRO 38 - H LEU 86 lone 1 63 - 1 - QD PRO 38 - H LEU 386 lone 1 63 - 1 - Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 4 out of 6 assignments used, quality = 0.69: HA MET 83 + H LEU 86 OK 33 99 - 34 - 3.6/361=7, 3.0/1093=7...(10) HA MET 83 + H LEU 386 OK 33 99 - 34 - 3.6/361=8, 3.0/1093=7...(10) HD2 PRO 109 + H LEU 86 OK 16 99 - 16 - 3.0/1094=3, 3062/4.3=3...(5) HD2 PRO 109 + H LEU 386 OK 16 99 - 16 - 3.0/1094=3, 3062/4.7=3...(5) HD3 PRO 40 - H LEU 386 lone 3 63 - 5 - 3062/4.7=1, 2.9/1567=1 HD3 PRO 40 - H LEU 86 lone 3 63 - 5 - 3062/4.3=1, 2.9/1567=1 Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 4 out of 22 assignments used, quality = 0.87: HA LEU 84 + H LEU 386 OK 59 92 - 64 - 2.5/3009=14, 3.6/358=12...(16) HA LEU 84 + H LEU 86 OK 59 92 - 64 - 3.6/358=16, 2.5/3009=14...(17) HA LEU 62 + H LEU 386 OK 12 100 - 12 - 4.0/1100=3, 3.0/1096=2 HA LEU 62 + H LEU 86 OK 12 100 - 12 - 4.0/1100=3, 3.0/1096=2 HA LEU 45 - H LEU 386 lone 8 92 - 9 - 1956/4.5=2 HA LEU 45 - H LEU 86 lone 8 92 - 9 - 1956/4.6=2, 386/4.5=1 HA LYS 80 - H LEU 386 lone 7 96 - 8 - 2905/4.6=3 HA LYS 80 - H LEU 86 lone 7 96 - 8 - 2905/4.5=2 HA VAL 104 - H LEU 386 lone 5 85 - 6 - HA VAL 104 - H LEU 86 lone 5 85 - 6 - HD3 PRO 112 - H LEU 386 lone 4 63 - 7 - HD3 PRO 112 - H LEU 86 lone 4 63 - 6 - HA GLU 113 - H LEU 86 lone 4 83 - 4 - HA GLU 113 - H LEU 386 lone 4 83 - 4 - HA ARG 66 - H LEU 86 lone 3 78 - 4 - HA ARG 66 - H LEU 386 lone 3 78 - 4 - HA3 GLY 94 - H LEU 386 lone 2 97 - 2 - HA3 GLY 94 - H LEU 86 lone 2 97 - 2 - HA2 GLY 94 - H LEU 386 lone 2 81 - 2 - HA2 GLY 94 - H LEU 86 lone 2 81 - 2 - HA LEU 93 - H LEU 386 lone 2 68 - 3 - HA LEU 93 - H LEU 86 lone 2 68 - 3 - Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 18 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 - 100 - 3.0=100 HA GLU 85 - H GLU 385 OK 28 99 - 29 - 3.6/358=8, 3044=4...(12) HD2 PRO 58 - H GLU 385 OK 13 96 - 14 - 2.3/1083=4, 3.0/1085=3...(4) HD2 PRO 58 - H GLU 85 OK 13 96 - 14 - 2.3/1083=4, 3.0/1085=3...(4) HA GLU 114 - H GLU 385 lone 9 99 - 10 - 331/3.3=2, 1389/5.1=1 HA GLU 114 - H GLU 85 lone 9 99 - 9 - 331/3.4=2 HA LEU 96 - H GLU 385 lone 6 95 - 6 - 331/3.3=1 HA LEU 96 - H GLU 85 lone 6 95 - 6 - 331/3.4=1 HA ALA 42 - H GLU 85 lone 3 83 - 4 - HA ALA 42 - H GLU 385 lone 3 83 - 3 - HA LEU 68 - H GLU 385 lone 1 96 - 2 - HA LEU 68 - H GLU 85 lone 1 96 - 2 - HA2 GLY 39 - H GLU 385 lone 1 89 - 1 - HA2 GLY 39 - H GLU 85 lone 1 89 - 1 - HA ALA 63 - H GLU 385 lone 1 78 - 1 - HA ALA 63 - H GLU 85 lone 1 78 - 1 - 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 = 0.54: HA GLN 82 + H GLU 85 OK 22 96 - 23 - 3.6/356=8, 2.5/1086=5...(5) HA GLN 82 + H GLU 385 OK 21 96 - 23 - 3.6/356=8, 2.5/1086=5...(4) HA LEU 89 + H GLU 85 OK 15 100 - 15 - 3190=4, 8318/4.9=2...(6) HA LEU 89 + H GLU 385 OK 13 100 - 13 - 3190=3, 3.0/1088=2...(5) HA ALA 115 - H GLU 85 lone 5 100 - 5 - 8318/4.9=1 QA GLY 106 - H GLU 85 lone 5 97 - 5 - ~3041=1 QA GLY 106 - H GLU 385 lone 5 97 - 5 - ~3041=1 HA ALA 115 - H GLU 385 lone 4 100 - 4 - HA GLN 59 - H GLU 85 lone 3 92 - 3 - HA ALA 116 - H GLU 85 lone 3 90 - 3 - HA ALA 116 - H GLU 385 lone 3 90 - 3 - HA GLN 59 - H GLU 385 lone 3 92 - 3 - HA GLN 91 - H GLU 85 lone 2 60 - 4 - 8318/4.9=1 HA GLN 91 - H GLU 385 lone 2 60 - 3 - HA LEU 65 - H GLU 85 lone 2 76 - 3 - HA LEU 65 - H GLU 385 lone 2 76 - 2 - QD PRO 38 - H GLU 85 lone 1 95 - 1 - QA GLY 127 - H GLU 85 lone 1 65 - 1 - QD PRO 38 - H GLU 385 lone 1 95 - 1 - QA GLY 127 - H GLU 385 lone 1 65 - 1 - Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 2 out of 22 assignments used, quality = 0.96: HA LEU 84 + H GLU 85 OK 92 92 - 100 - 3.6=100 HA LEU 84 + H GLU 385 OK 48 92 - 53 - 3.0/355=12, 2.5/3012=9...(12) HA LYS 80 - H GLU 385 OK 19 96 - 20 - 2904/4.7=5, 2905=3...(6) HA LYS 80 - H GLU 85 OK 18 96 - 19 - 2904/4.6=4, 3.6/335=3...(7) HA LEU 45 - H GLU 85 OK 10 92 - 11 - 4.0/1951=2, 319/3.9=2, 816/4.9=2 HA LEU 45 - H GLU 385 OK 10 92 - 11 - 4.0/1951=2, 319/4.0=2, 812/4.8=1 HA LEU 62 - H GLU 85 lone 9 100 - 9 - 8248/3.9=2, 3.0/1088=1...(4) HA LEU 62 - H GLU 385 lone 9 100 - 9 - 8248/4.0=2, 3.0/1088=1 HA GLU 113 - H GLU 85 lone 5 83 - 6 - ~3043=1 HA GLU 113 - H GLU 385 lone 5 83 - 6 - ~3043=1 HA ARG 66 - H GLU 85 lone 4 78 - 5 - 2429/1089=1, 8248/3.9=1 HD3 PRO 112 - H GLU 385 lone 4 63 - 7 - 8248/4.0=3 HD3 PRO 112 - H GLU 85 lone 4 63 - 6 - 8248/3.9=3 HA ARG 66 - H GLU 385 lone 4 78 - 5 - 2429/1089=1, 8248/4.0=1 HA VAL 104 - H GLU 85 lone 3 85 - 3 - HA VAL 104 - H GLU 385 lone 3 85 - 3 - HA3 GLY 94 - H GLU 85 lone 2 97 - 2 - HA3 GLY 94 - H GLU 385 lone 2 97 - 2 - HA LEU 93 - H GLU 85 lone 2 68 - 3 - HA LEU 93 - H GLU 385 lone 2 68 - 2 - HA2 GLY 94 - H GLU 385 lone 2 81 - 2 - HA2 GLY 94 - H GLU 85 lone 2 81 - 2 - 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 50 92 - 54 - 2.5/3013=9, 3019=9...(16) HA LYS 80 - H LEU 384 OK 25 96 - 27 - 2904=5, 2903/4.6=5...(8) HA LYS 80 - H LEU 84 OK 23 96 - 24 - 2904=4, 2903/4.6=4...(9) HA LEU 45 - H LEU 384 OK 11 92 - 12 - 319/3.3=2, 816/4.3=1, 4.0/1080=1 HA LEU 62 - H LEU 384 OK 11 100 - 11 - 4.0/1081=2, 8248/3.3=1 HA LEU 45 - H LEU 84 OK 10 92 - 11 - 319/3.2=2, 816/4.5=1, 4.0/1080=1 HA LEU 62 - H LEU 84 OK 10 100 - 10 - 4.0/1081=2, 8248/3.2=1 HD3 PRO 112 - H LEU 384 lone 4 63 - 6 - 8248/3.3=2 HD3 PRO 112 - H LEU 84 lone 4 63 - 6 - 8248/3.2=2 HA ARG 66 - H LEU 384 lone 3 78 - 4 - HA ARG 66 - H LEU 84 lone 3 78 - 4 - HA GLU 113 - H LEU 384 lone 3 83 - 3 - HA GLU 113 - H LEU 84 lone 3 83 - 3 - HA3 GLY 94 - H LEU 384 lone 2 97 - 2 - HA3 GLY 94 - H LEU 84 lone 2 97 - 2 - HA2 GLY 94 - H LEU 384 lone 2 81 - 2 - HA2 GLY 94 - H LEU 84 lone 2 81 - 2 - HA VAL 104 - H LEU 84 lone 1 85 - 2 - HA VAL 104 - H LEU 384 lone 1 85 - 2 - HA LEU 93 - H LEU 384 lone 1 68 - 2 - HA LEU 93 - H LEU 84 lone 1 68 - 2 - Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 4.95 A): 2 out of 8 assignments used, quality = 0.95: H GLN 64 + HE22 GLN 64 OK 81 99 - 82 - 6.7=41, 909/4.6=16...(14) H GLN 64 + HE22 GLN 364 OK 73 99 - 73 - 908/3.5=14, 907/3.5=14...(15) H LEU 62 - HE22 GLN 364 OK 30 100 - 30 - 879/3.5=7, 188/1.7=4...(10) H LEU 62 - HE22 GLN 64 OK 29 100 - 29 - 879/3.5=7, 188/1.7=4...(10) H LEU 93 - HE22 GLN 364 OK 15 97 - 15 - 1175/4.6=4, 188/1.7=3...(6) H LEU 93 - HE22 GLN 64 OK 15 97 - 15 - 1175/4.6=4, 188/1.7=3...(5) H LEU 45 - HE22 GLN 64 lone 9 96 - 9 - 683/3.5=2, 188/1.7=1, 3.6/921=1 H LEU 45 - HE22 GLN 364 lone 8 96 - 8 - 683/3.5=2, 188/1.7=1, 3.6/921=1 Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 0 out of 14 assignments used, low quality = 0.33: HA GLU 60 - H ALA 363 OK 20 97 - 21 - 3.6/178=9, 2225/2.9=3...(6) HA GLU 60 - H ALA 63 OK 17 97 - 18 - 3.6/178=7, 2225/2.9=3...(6) HA THR 56 - H ALA 63 poor 9 85 - 11 - 2123=3, 3.0/2119=2, 3.2/1773=2 HA THR 56 - H ALA 363 poor 9 85 - 11 - 2123=2, 3.0/2119=2, 3.2/1773=2 HA GLU 67 - H ALA 363 lone 7 78 - 9 - 2225/2.9=2, 2.5/897=2, ~214=1 HA GLU 67 - H ALA 63 lone 7 78 - 9 - 2225/2.9=2, 2.5/897=1, ~214=1 HA GLU 53 - H ALA 363 lone 6 100 - 6 - 3.4/2091=1, 3.0/2096=1 HA GLU 53 - H ALA 63 lone 6 100 - 6 - 3.4/2091=1, 3.0/2096=1 HA ALA 117 - H ALA 363 lone 3 99 - 3 - HA ALA 117 - H ALA 63 lone 3 99 - 3 - HA2 GLY 57 - H ALA 363 lone 0 68 - 1 - HA2 GLY 57 - H ALA 63 lone 0 68 - 1 - HA3 GLY 39 - H ALA 363 lone 0 76 - 0 - HA3 GLY 39 - H ALA 63 lone 0 76 - 0 - Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 16 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 - 100 - 3.0=100 HA ALA 63 - H ALA 363 OK 32 100 - 32 - 2318=8, 2.1/900=7...(10) HA GLN 64 - H ALA 63 OK 30 87 - 35 - 4.8/900=10, 2.9/180=9...(9) HA GLN 64 - H ALA 363 OK 24 87 - 28 - 2.9/180=6, 2345/4.3=3...(11) HA TYR 52 - H ALA 363 lone 5 100 - 5 - 3.7/63=1 HA TYR 52 - H ALA 63 lone 5 100 - 5 - 3.7/63=1 HD2 PRO 58 - H ALA 363 lone 3 97 - 3 - HD2 PRO 58 - H ALA 63 lone 3 97 - 3 - HA GLU 114 - H ALA 363 lone 2 92 - 2 - HA GLU 114 - H ALA 63 lone 2 92 - 2 - HA GLU 85 - H ALA 363 lone 1 60 - 1 - HA GLU 85 - H ALA 63 lone 1 60 - 1 - HA ARG 74 - H ALA 363 lone 0 57 - 1 - HA ALA 102 - H ALA 363 lone 0 57 - 1 - HA ARG 74 - H ALA 63 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 59 100 - 59 - 3.0/901=11, 4.0/905=10...(16) HA ARG 66 - H ALA 363 OK 17 78 - 22 - ~2319=6, ~213=3, ~1698=2...(8) HA LEU 45 - H ALA 363 OK 16 92 - 17 - 3.0/899=2, 146/4.6=2...(9) HA GLU 113 - H ALA 363 OK 15 83 - 19 - 3837/4.6=6, 8156/4.6=4...(5) HA ARG 66 - H ALA 63 OK 15 78 - 19 - ~2319=6, ~213=3, ~1698=2...(6) HA LEU 45 - H ALA 63 OK 11 92 - 12 - 3.0/899=2, 2287/4.6=2...(4) HD3 PRO 112 - H ALA 363 OK 10 63 - 16 - 3.0/897=3, 8304/4.6=3...(6) HA3 GLY 94 - H ALA 363 poor 10 97 - 10 - 2.9/178=4, 3309/4.6=1 HA LEU 84 - H ALA 363 poor 10 92 - 11 - 2940/4.6=2, 2.5/899=2, 4.0/906=2 HA3 GLY 94 - H ALA 63 lone 8 97 - 8 - 2.9/178=3, 3309/4.6=2 HA GLU 113 - H ALA 63 lone 7 83 - 9 - 3.9/896=2, 3837/905=1, 769/4.6=1 HA2 GLY 94 - H ALA 363 lone 7 81 - 9 - 2.9/178=4, 3305/4.6=1 HA LEU 93 - H ALA 363 lone 7 68 - 10 - 3.6/178=3, 3.0/179=2, 1867/4.6=1 HA LEU 84 - H ALA 63 lone 6 92 - 7 - 2.5/899=1, 4.0/906=1 HA2 GLY 94 - H ALA 63 lone 6 81 - 7 - 2.9/178=3, 3305/4.6=1 HA LEU 93 - H ALA 63 lone 5 68 - 7 - 3.6/178=2, 3.0/179=1, 1867/4.6=1 HD3 PRO 112 - H ALA 63 lone 5 63 - 8 - 3754/4.6=2 HA LYS 80 - H ALA 363 lone 5 96 - 5 - HA LYS 80 - H ALA 63 lone 3 96 - 3 - HA VAL 104 - H ALA 363 lone 2 85 - 2 - HA VAL 104 - H ALA 63 lone 1 85 - 1 - Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 10 assignments used, low quality = 0.41: HA THR 56 - H GLN 64 OK 13 96 - 13 - 3.2/1774=4, 3.0/180=2...(5) HA THR 56 - H GLN 364 OK 13 96 - 13 - 3.2/1774=4, 3.0/180=2...(5) HB THR 56 - H GLN 64 OK 12 71 - 18 - 2.1/1774=4, 2103/3.6=2...(9) HB THR 56 - H GLN 364 OK 12 71 - 17 - 2.1/1774=4, 2103/4.0=2...(8) HA ALA 55 - H GLN 64 lone 6 93 - 7 - 3.6/180=2 HA ALA 55 - H GLN 364 lone 6 93 - 7 - 3.6/180=2 HA ALA 117 - H GLN 64 lone 4 73 - 5 - 2.9/180=1 HA ALA 117 - H GLN 364 lone 4 73 - 5 - 2.9/180=1 HA3 GLY 110 - H GLN 64 lone 1 92 - 1 - HA3 GLY 110 - H GLN 364 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 57 73 - 78 - 3.6=66, 2.1/911=17...(11) HA GLN 64 + H GLN 364 OK 55 100 - 55 - 2345=8, 3.0/909=7...(23) HA ALA 63 - H GLN 364 OK 21 73 - 28 - 2.1/911=8, 3.0/180=6...(11) HA PHE 50 - H GLN 364 lone 5 90 - 6 - 3.7/80=1 HA PHE 50 - H GLN 64 lone 5 90 - 6 - 3.7/80=1 HD2 PRO 112 - H GLN 64 lone 3 99 - 3 - HD2 PRO 112 - H GLN 364 lone 3 99 - 3 - HA TYR 52 - H GLN 64 lone 3 73 - 4 - HA TYR 52 - H GLN 364 lone 3 73 - 4 - HA ALA 102 - H GLN 64 lone 2 99 - 2 - HA ALA 102 - H GLN 364 lone 2 99 - 2 - HA ARG 74 - H GLN 64 lone 1 99 - 1 - HA ARG 74 - H GLN 364 lone 1 99 - 1 - HA GLU 99 - H GLN 64 lone 0 68 - 1 - HA GLU 99 - H GLN 364 lone 0 68 - 1 - Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 4.93 A): 2 out of 14 assignments used, quality = 0.97: HA GLN 64 + HE22 GLN 64 OK 91 95 - 96 - 5.1=89, 1339/3.5=18...(12) HA GLN 64 + HE22 GLN 364 OK 69 95 - 74 - 1339/3.5=14, 3.6/2353=14...(14) HA ALA 102 - HE22 GLN 364 OK 12 100 - 12 - 2.1/927=4, ~918=3, 396/1.7=2 HA ALA 102 - HE22 GLN 64 OK 12 100 - 12 - 2.1/927=4, ~918=3, 396/1.7=2 HA PHE 50 - HE22 GLN 364 lone 7 99 - 7 - 160/4.6=1 HA PHE 50 - HE22 GLN 64 lone 7 99 - 7 - 160/4.6=1 HD2 PRO 112 - HE22 GLN 364 lone 5 100 - 5 - HD2 PRO 112 - HE22 GLN 64 lone 5 100 - 5 - HA GLU 99 - HE22 GLN 364 lone 4 87 - 4 - HA GLU 99 - HE22 GLN 64 lone 4 87 - 4 - HA ARG 74 - HE22 GLN 364 lone 4 100 - 4 - HA ARG 74 - HE22 GLN 64 lone 4 100 - 4 - HA PRO 98 - HE22 GLN 364 lone 2 63 - 3 - HA PRO 98 - HE22 GLN 64 lone 2 63 - 3 - Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 4.68 A): 2 out of 16 assignments used, quality = 0.97: HA GLN 64 + HE21 GLN 64 OK 91 100 - 91 - 5.1=77, 1339/3.5=17...(12) HA GLN 64 + HE21 GLN 364 OK 70 100 - 71 - 1339/3.5=14, 3.6/3627=12...(14) HA ALA 63 - HE21 GLN 364 OK 23 73 - 32 - 3.6/188=8, 2.1/917=7...(8) HA ALA 63 - HE21 GLN 64 OK 22 73 - 30 - 3.6/188=9, 2.1/917=6...(7) HA ALA 102 - HE21 GLN 364 OK 12 99 - 12 - 2.1/918=3, ~927=3, 394/1.7=2 HA ALA 102 - HE21 GLN 64 OK 11 99 - 11 - 2.1/918=3, ~927=3, 394/1.7=2 HA PHE 50 - HE21 GLN 364 lone 6 90 - 6 - 394/1.7=1, 160/4.6=1 HA PHE 50 - HE21 GLN 64 lone 5 90 - 6 - 394/1.7=1 HD2 PRO 112 - HE21 GLN 364 lone 5 99 - 5 - HD2 PRO 112 - HE21 GLN 64 lone 5 99 - 5 - HA TYR 52 - HE21 GLN 364 lone 5 73 - 7 - 5.7/58=3 HA TYR 52 - HE21 GLN 64 lone 5 73 - 7 - 5.7/58=3 HA ARG 74 - HE21 GLN 364 lone 3 99 - 3 - HA ARG 74 - HE21 GLN 64 lone 3 99 - 3 - HA GLU 99 - HE21 GLN 364 lone 2 68 - 3 - HA GLU 99 - HE21 GLN 64 lone 2 68 - 3 - Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 2 out of 4 assignments used, quality = 0.73: H ARG 46 + H PHE 47 OK 57 99 - 57 - 4.6=39, 1961/4.2=8...(7) H ARG 46 + H PHE 347 OK 38 99 - 39 - 1959/3.6=7, 1960/4.0=7...(10) H LEU 87 - H PHE 347 lone 3 87 - 3 - 4.7/679=2 H LEU 87 - H PHE 47 lone 3 87 - 3 - 4.7/679=2 Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.03 A): 2 out of 8 assignments used, quality = 0.66: H GLU 60 + H GLY 357 OK 43 98 - 44 - 1776/4.3=12, 5.1/824=8...(15) H GLU 60 + H GLY 57 OK 40 98 - 41 - 1776/4.3=12, 5.1/824=7...(14) H GLY 39 - H GLY 357 lone 7 98 - 7 - 1776/4.3=1 H GLY 39 - H GLY 57 lone 7 98 - 7 - H GLN 105 - H GLY 357 lone 6 97 - 6 - 1776/4.3=1 H GLN 105 - H GLY 57 lone 6 97 - 6 - 1776/4.3=1 H CYS 69 - H GLY 357 lone 5 100 - 5 - 5.0/2533=1, 1776/4.3=1 H CYS 69 - H GLY 57 lone 5 100 - 5 - 5.0/2533=1, 1776/4.3=1 Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 4 out of 10 assignments used, quality = 0.53: HE22 GLN 59 + H GLY 357 OK 24 96 - 25 - ~845=4, 868/3.6=3...(10) HE22 GLN 59 + H GLY 57 OK 22 96 - 23 - ~845=4, 868/3.6=3...(10) QD PHE 92 + H GLY 357 OK 11 90 - 12 - 140/400=2, 2162/4.7=2...(5) QD PHE 92 + H GLY 57 OK 11 90 - 12 - 140/400=2, 2162/4.8=2...(4) HZ PHE 92 - H GLY 357 lone 8 97 - 8 - 115/400=3, 176/4.3=1 HZ PHE 92 - H GLY 57 lone 7 97 - 7 - 115/400=3, 176/4.3=1 HE22 GLN 107 - H GLY 357 lone 2 100 - 2 - HE22 GLN 107 - H GLY 57 lone 2 100 - 2 - H PHE 50 - H GLY 357 lone 2 99 - 2 - H PHE 50 - H GLY 57 lone 2 99 - 2 - Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.76: QE TYR 52 + H GLY 357 OK 52 96 - 54 - 1769/4.3=14, 2160/4.7=12...(11) QE TYR 52 + H GLY 57 OK 50 96 - 53 - 1769/4.3=14, 2160/4.8=12...(10) Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 2 out of 4 assignments used, quality = 0.88: H VAL 88 + H LEU 89 OK 70 100 - 71 - 4.7=47, 3161/4.1=12...(11) H VAL 88 + H LEU 389 OK 58 100 - 58 - 365=14, 3161/4.2=9...(16) H VAL 88 - H GLN 401 poor 9 86 - 11 - 365=2, 4.0/1138=2...(4) H VAL 88 - H GLN 101 poor 9 86 - 10 - 365=2, 4.0/1138=2, 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 = 0.77: HZ2 TRP 72 + H GLU 390 OK 22 97 - 23 - 188/3.2=4, ~3205=3...(7) HZ2 TRP 72 + H GLU 90 OK 21 97 - 22 - 188/3.4=4, ~3205=3...(7) QE PHE 47 + H GLU 390 OK 19 99 - 20 - 98/4.6=3, 93/3.6=3...(6) QE PHE 47 + H GLU 90 OK 19 99 - 19 - 98/4.6=3, 93/3.6=2...(5) H GLU 67 + H GLU 390 OK 13 95 - 14 - 217/4.6=2, 3205/3.2=2...(6) HH2 TRP 72 + H GLU 390 OK 13 76 - 18 - 3205/3.2=5, ~3205=2...(7) H GLU 67 + H GLU 90 OK 13 95 - 14 - 217/4.6=2, 954/4.3=2...(6) HH2 TRP 72 + H GLU 90 OK 13 76 - 17 - 3205/3.4=5, ~3205=2...(7) H ILE 100 - H GLU 390 lone 7 95 - 7 - 231/4.6=2 H ILE 100 - H GLU 90 lone 7 95 - 7 - 231/4.6=2 H ARG 103 - H GLU 390 lone 5 87 - 6 - 3.0/408=3 H ARG 103 - H GLU 90 lone 5 87 - 6 - 3.0/408=3 H TRP 72 - H GLU 390 lone 2 60 - 3 - H TRP 72 - H GLU 90 lone 2 60 - 3 - Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 2 out of 8 assignments used, quality = 0.74: H GLN 91 + H GLU 90 OK 63 98 - 64 - 4.6=51, 1157/3.4=15...(5) H GLN 91 + H GLU 390 OK 31 98 - 32 - 3.6/409=7, 4.6/406=7...(7) H ALA 115 - H GLU 390 lone 8 83 - 10 - 4.6/404=2, 1287/4.4=2...(4) H ALA 115 - H GLU 90 lone 8 83 - 9 - 4.6/404=2, 1287/4.8=1, 565/4.6=1 H VAL 119 - H GLU 390 lone 5 73 - 7 - 3.6/408=2, 1308/3.2=1 H VAL 119 - H GLU 90 lone 5 73 - 6 - 3.6/408=2 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): 4 out of 12 assignments used, quality = 0.89: H LEU 89 + H GLU 90 OK 67 100 - 67 - 4.6=49, 4.0/1144=8...(8) H LEU 89 + H GLU 390 OK 47 100 - 48 - 412=9, 4.7/405=7...(13) H ALA 116 + H GLU 390 OK 22 100 - 22 - 631=4, 3191/3.6=2...(10) H ALA 116 + H GLU 90 OK 20 100 - 20 - 631=4, 3191/3.6=2...(8) H GLN 59 - H GLU 390 poor 10 85 - 12 - 2.9/2216=2 H GLN 59 - H GLU 90 poor 9 85 - 11 - 2.9/2216=2 H LEU 68 - H GLU 390 lone 8 100 - 8 - 4.6/402=1 H LEU 68 - H GLU 90 lone 8 100 - 8 - 4.6/402=1 H GLN 101 - H GLU 390 lone 5 96 - 5 - H GLN 101 - H GLU 90 lone 4 96 - 5 - 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 = 0.77: H VAL 88 + H GLU 390 OK 54 100 - 54 - 367=14, 401/4.6=12...(12) H VAL 88 + H GLU 90 OK 50 100 - 50 - 401/4.6=14, 367=14...(11) Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.74: H PHE 92 + H GLU 390 OK 51 95 - 55 - 413/4.6=14, 2935/3.6=12...(14) H PHE 92 + H GLU 90 OK 47 95 - 50 - 413/4.6=20, 2935/3.6=12...(12) Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A): 2 out of 8 assignments used, quality = 0.47: HA LEU 87 + H GLU 390 OK 28 100 - 28 - 3.6/405=13, 3204/3.2=7...(6) HA LEU 87 + H GLU 90 OK 27 100 - 27 - 3.6/405=12, 3204/3.4=6...(6) HA ALA 95 - H GLU 390 lone 9 100 - 9 - 3204/3.2=4, 2.1/1725=2, ~1716=1 HA ALA 95 - H GLU 90 lone 9 100 - 9 - 3204/3.4=4, 2.1/1725=2, ~1716=1 HA PRO 38 - H GLU 390 lone 4 68 - 5 - 2.3/1144=1, 3204/3.2=1 HA PRO 38 - H GLU 90 lone 3 68 - 5 - 2.3/1144=1 HA GLU 41 - H GLU 390 lone 1 60 - 1 - HA GLU 41 - H GLU 90 lone 1 60 - 1 - Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 0 out of 12 assignments used, low quality = 0.43: HA LEU 86 - H GLU 390 OK 25 96 - 26 - 3087=7, 1886/4.6=6...(6) HA LEU 86 - H GLU 90 OK 25 96 - 26 - 3087=7, 1886/4.3=6...(6) HA LEU 118 - H GLU 390 lone 8 93 - 8 - 1152/4.6=1, 3.8/1148=1 HA LEU 118 - H GLU 90 lone 7 93 - 7 - 1152/4.6=1, 3.8/1148=1 HA ARG 103 - H GLU 390 lone 7 100 - 7 - 3087=1 HA ARG 103 - H GLU 90 lone 7 100 - 7 - 3087=1, 1886/4.3=1 HA GLU 76 - H GLU 90 lone 3 92 - 3 - HA GLU 76 - H GLU 390 lone 3 92 - 3 - HA PRO 98 - H GLU 390 lone 3 89 - 3 - 3438/4.6=1 HA PRO 98 - H GLU 90 lone 2 89 - 3 - 3438/4.6=1 HA GLU 99 - H GLU 390 lone 2 65 - 3 - 3.6/402=1 HA GLU 99 - H GLU 90 lone 2 65 - 3 - 3.6/402=1 Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 2 out of 14 assignments used, quality = 0.95: HA GLU 90 + H GLU 90 OK 92 92 - 100 - 3.0=100 HA GLU 90 + H GLU 390 OK 43 92 - 47 - 3208=9, 2.5/1143=8...(15) HA LEU 68 - H GLU 390 lone 4 92 - 4 - 3.0/404=1, 4.0/1148=1 HA LEU 68 - H GLU 90 lone 3 92 - 4 - 3.0/404=1 HA GLU 85 - H GLU 390 lone 3 81 - 4 - 3045/405=1 HA GLU 85 - H GLU 90 lone 3 81 - 4 - 3045/405=1 HA ALA 43 - H GLU 390 lone 3 100 - 2 - HA LEU 96 - H GLU 390 lone 3 93 - 3 - HA LEU 96 - H GLU 90 lone 2 93 - 3 - HA ALA 43 - H GLU 90 lone 2 100 - 2 - HA ALA 42 - H GLU 390 lone 1 99 - 1 - HA ALA 42 - H GLU 90 lone 1 99 - 1 - HA2 GLY 39 - H GLU 390 lone 1 97 - 1 - HA2 GLY 39 - H GLU 90 lone 1 97 - 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 48 99 - 48 - 4.3/1145=9, 3.0/1144=8...(11) HA GLN 91 - H GLU 90 OK 27 65 - 41 - 3.0/403=17, 4.7/1143=11...(5) HA GLN 91 - H GLU 390 OK 22 65 - 33 - 3.6/406=10, 3.0/403=8...(7) HA LEU 65 - H GLU 390 OK 19 71 - 26 - 4.0/1147=6, 3.7/1148=5...(10) HA LEU 65 - H GLU 90 OK 17 71 - 25 - 4.0/1147=5, 3.7/1148=5...(8) HA GLN 59 - H GLU 390 OK 15 95 - 15 - 2216=4, 2.9/404=2, 451/4.6=1 HA ALA 116 - H GLU 390 OK 14 87 - 16 - 3.0/404=4, 366/4.6=2...(7) HA GLN 59 - H GLU 90 OK 14 95 - 14 - 2216=4, 2.9/404=2 HA ALA 115 - H GLU 390 OK 14 99 - 14 - 3.6/404=3, 3.0/403=2...(5) HA ALA 116 - H GLU 90 OK 12 87 - 14 - 3.0/404=3, 366/4.3=2...(6) HA ALA 115 - H GLU 90 OK 12 99 - 12 - 3.6/404=3, 3.0/403=2 QD PRO 38 - H GLU 390 lone 6 92 - 6 - 3.4/407=1, 2.9/1144=1 QD PRO 38 - H GLU 90 lone 5 92 - 5 - HA GLN 82 - H GLU 390 lone 2 97 - 2 - HA GLN 82 - H GLU 90 lone 2 97 - 2 - QA GLY 106 - H GLU 390 lone 2 98 - 2 - QA GLY 106 - H GLU 90 lone 2 98 - 2 - 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): 4 out of 22 assignments used, quality = 0.71: HA LEU 62 + H GLU 390 OK 38 100 - 38 - 3.0/2296=5, 2292=5...(13) HA LEU 62 + H GLU 90 OK 37 100 - 37 - 3.0/2296=5, 2292=5...(11) HA LEU 45 + H GLU 390 OK 14 90 - 15 - 749/4.4=2, 750/4.4=2...(6) HA LEU 45 + H GLU 90 OK 13 90 - 14 - 749/4.8=2, 3.0/1878=2...(6) HA LEU 84 - H GLU 390 poor 10 90 - 11 - 3020/405=3, 318/4.4=1 HA ARG 66 - H GLU 390 poor 10 81 - 12 - 2446/4.6=3, 3.6/402=3 HA ARG 66 - H GLU 90 poor 9 81 - 12 - 2446/4.6=3, 3.6/402=3 HA LEU 84 - H GLU 90 lone 9 90 - 10 - 3020/405=2, 3020/367=2 HA LEU 93 - H GLU 390 poor 9 65 - 13 - 4.0/1147=3, 4.0/1148=3...(4) HA LEU 93 - H GLU 90 poor 8 65 - 13 - 4.0/1147=3, 4.0/1148=3...(4) HA GLU 113 - H GLU 90 lone 8 85 - 10 - 3824/4.6=2 HA GLU 113 - H GLU 390 lone 8 85 - 10 - 3824/4.6=2 HD3 PRO 112 - H GLU 390 poor 7 65 - 11 - 3753/4.4=2, 3754/4.6=1 HD3 PRO 112 - H GLU 90 poor 7 65 - 10 - 3753/4.8=1, 3754/4.3=1 HA3 GLY 94 - H GLU 90 lone 7 98 - 7 - 4.9/1725=1, 4.9/1866=1 HA3 GLY 94 - H GLU 390 lone 6 98 - 6 - 4.9/1725=1, 4.9/1866=1 HA LYS 80 - H GLU 390 lone 6 97 - 6 - 2861/4.4=1, 4.4/1145=1 HA2 GLY 94 - H GLU 90 lone 5 78 - 7 - 4.9/1725=1, 4.9/1866=1 HA2 GLY 94 - H GLU 390 lone 5 78 - 7 - 4.9/1725=1, 4.9/1866=1 HA LYS 80 - H GLU 90 lone 5 97 - 5 - 2861/4.8=1 HA VAL 104 - H GLU 390 lone 3 87 - 3 - HA VAL 104 - H GLU 90 lone 3 87 - 3 - Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 4 out of 20 assignments used, quality = 0.90: H GLU 90 + H LEU 89 OK 66 97 - 68 - 4.6=51, 1144/4.0=8...(9) H GLU 90 + H LEU 389 OK 47 97 - 48 - 404=11, 405/4.7=7...(13) H ALA 117 + H LEU 389 OK 26 100 - 26 - 533=5, 1298/4.2=5...(11) H ALA 117 + H LEU 89 OK 25 100 - 25 - 533=5, 1298/4.1=5...(11) H GLY 94 - H GLN 401 poor 8 70 - 12 - 433/6.3=2, 1174/5.1=2...(4) H GLY 94 - H GLN 101 poor 8 70 - 12 - 1174/4.9=2, 433/6.8=2...(4) H ALA 63 - H LEU 389 poor 6 60 - 10 - 4.6/2297=2, 8205/4.2=2 H ALA 117 - H GLN 401 lone 6 87 - 7 - 533=1 H ALA 63 - H LEU 89 lone 6 60 - 10 - 4.6/2297=2, 8205/4.1=2 H GLY 94 - H LEU 389 lone 6 87 - 6 - H ALA 117 - H GLN 101 lone 6 87 - 6 - 533=1 H GLY 94 - H LEU 89 lone 5 87 - 6 - H GLU 90 - H GLN 401 lone 4 82 - 5 - 404=1 H GLU 90 - H GLN 101 lone 4 82 - 5 - 404=1 H VAL 77 - H LEU 389 lone 3 73 - 4 - H VAL 77 - H LEU 89 lone 3 73 - 4 - 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 - 2 - H ALA 63 - H GLN 101 lone 1 46 - 2 - Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 2 out of 2 assignments used, quality = 0.78: H PHE 92 + H GLN 91 OK 62 99 - 62 - 4.6=44, 427/3.0=7...(7) H PHE 92 + H GLN 391 OK 43 99 - 43 - 420=15, 4.1/1158=6...(9) Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.65 A): 2 out of 28 assignments used, quality = 0.54: HA ARG 48 + HE21 GLN 391 OK 32 97 - 34 - 1995/1.7=14, 1996=13...(5) HA ARG 48 + HE21 GLN 91 OK 32 97 - 33 - 1995/1.7=14, 1996=13...(5) HD3 PRO 112 - HE21 GLN 91 lone 6 89 - 7 - 2.3/1065=2, ~1163=1 HD3 PRO 112 - HE21 GLN 391 lone 6 89 - 7 - 2.3/1065=2, ~1163=1 HA ARG 66 - HE21 GLN 391 lone 2 76 - 3 - HA ARG 66 - HE21 GLN 91 lone 2 76 - 3 - HD2 PRO 97 - HE21 GLN 91 lone 2 100 - 2 - HD2 PRO 97 - HE21 GLN 391 lone 2 100 - 2 - HA GLU 113 - HE21 GLN 391 lone 1 71 - 2 - HA GLU 113 - HE21 GLN 91 lone 1 71 - 2 - HD3 PRO 58 - HE21 GLN 391 lone 1 99 - 1 - HD3 PRO 58 - HE21 GLN 91 lone 1 99 - 1 - HD2 PRO 126 - HE21 GLN 391 lone 1 100 - 1 - HD2 PRO 126 - HE21 GLN 91 lone 1 100 - 1 - HA GLU 54 - HE21 GLN 391 lone 1 99 - 1 - HA GLU 54 - HE21 GLN 91 lone 1 99 - 1 - QA GLY 128 - HE21 GLN 391 lone 1 92 - 1 - QA GLY 128 - HE21 GLN 91 lone 1 92 - 1 - HA2 GLY 110 - HE21 GLN 391 lone 1 100 - 1 - HA2 GLY 110 - HE21 GLN 91 lone 1 100 - 1 - HA GLU 81 - HE21 GLN 391 lone 1 97 - 1 - HA GLU 81 - HE21 GLN 91 lone 1 97 - 1 - HD3 PRO 98 - HE21 GLN 391 lone 1 96 - 1 - HD3 PRO 98 - HE21 GLN 91 lone 1 96 - 1 - HA VAL 104 - HE21 GLN 391 lone 1 68 - 1 - HA VAL 104 - HE21 GLN 91 lone 1 68 - 1 - HD2 PRO 40 - HE21 GLN 391 lone 0 78 - 1 - HD2 PRO 40 - HE21 GLN 91 lone 0 78 - 1 - Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 28 assignments used, quality = 1.00: HA GLN 91 + HE21 GLN 91 OK 100 100 - 100 - 5.0=100 HA GLN 91 + HE21 GLN 391 OK 76 100 - 76 - 1858/1.7=15, 3.6/3227=13...(13) HA PHE 92 - HE21 GLN 391 OK 10 81 - 13 - 1405/3.5=3, 1407/3.5=3...(4) HA PRO 112 - HE21 GLN 391 lone 8 99 - 9 - 3.6/414=2, 1405/3.5=1...(4) HA PRO 112 - HE21 GLN 91 lone 8 99 - 8 - 3.6/414=2, 3.8/1065=1...(4) HA PHE 92 - HE21 GLN 91 lone 6 81 - 8 - 1151/6.7=2 HA GLN 59 - HE21 GLN 391 lone 3 90 - 4 - 2197/3.5=1 HA GLN 59 - HE21 GLN 91 lone 3 90 - 3 - 2197/3.5=1 HB3 SER 111 - HE21 GLN 391 lone 3 78 - 4 - 4.9/414=2 HB3 SER 111 - HE21 GLN 91 lone 3 78 - 4 - 4.9/414=2 QA GLY 121 - HE21 GLN 391 lone 3 100 - 3 - QA GLY 121 - HE21 GLN 91 lone 2 100 - 2 - HA ARG 46 - HE21 GLN 391 lone 2 98 - 2 - HA GLN 105 - HE21 GLN 391 lone 2 100 - 2 - HA GLN 105 - HE21 GLN 91 lone 2 100 - 2 - HA ARG 46 - HE21 GLN 91 lone 2 98 - 2 - HA GLN 71 - HE21 GLN 391 lone 2 99 - 2 - QA GLY 127 - HE21 GLN 391 lone 2 100 - 2 - QA GLY 127 - HE21 GLN 91 lone 2 100 - 2 - HA GLN 71 - HE21 GLN 91 lone 2 99 - 2 - HA GLN 82 - HE21 GLN 391 lone 2 85 - 2 - HD2 PRO 75 - HE21 GLN 391 lone 1 63 - 2 - HA GLN 82 - HE21 GLN 91 lone 1 85 - 2 - HD2 PRO 75 - HE21 GLN 91 lone 1 63 - 2 - QA GLY 106 - HE21 GLN 391 lone 1 83 - 1 - QA GLY 106 - HE21 GLN 91 lone 1 83 - 1 - HB3 SER 79 - HE21 GLN 391 lone 1 71 - 1 - HB3 SER 79 - HE21 GLN 91 lone 1 71 - 1 - Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 2 out of 8 assignments used, quality = 0.75: HA ALA 95 + HE21 GLN 391 OK 50 95 - 53 - ~1719=20, ~446=15...(6) HA ALA 95 + HE21 GLN 91 OK 50 95 - 53 - ~1719=20, ~446=15...(6) HA LEU 87 - HE21 GLN 391 lone 6 92 - 6 - ~3211=1, ~3212=1 HA LEU 87 - HE21 GLN 91 lone 5 92 - 6 - ~3211=1 HA PRO 38 - HE21 GLN 391 lone 1 97 - 1 - HA PRO 38 - HE21 GLN 91 lone 1 97 - 1 - HA CYS 49 - HE21 GLN 91 lone 1 85 - 1 - HA CYS 49 - HE21 GLN 391 lone 1 85 - 1 - 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 68 99 - 69 - 418=19, ~418=10...(20) HE22 GLN 105 - HE22 GLN 91 lone 3 90 - 3 - HE22 GLN 105 - HE22 GLN 391 lone 2 90 - 3 - 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 62 99 - 63 - 417=16, ~417=8...(19) Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.73 A): 4 out of 10 assignments used, quality = 0.95: H LEU 93 + H PHE 92 OK 72 99 - 73 - 4.6=52, 4.6/3247=10...(10) H LEU 93 + H PHE 392 OK 63 99 - 64 - 421=22, 3.6/3243=9...(14) H LEU 62 + H PHE 392 OK 28 81 - 35 - 4.4/2317=8, 3.7/1166=6...(11) H LEU 62 + H PHE 92 OK 26 81 - 32 - 4.4/2317=8, 3.7/1166=3...(11) H GLN 64 - H PHE 392 lone 7 96 - 7 - H GLN 64 - H PHE 92 lone 7 96 - 7 - H LEU 45 - H PHE 392 lone 5 57 - 8 - 4.8/1171=1, 4.6/1172=1 H LEU 45 - H PHE 92 lone 4 57 - 7 - 4.8/1171=1, 4.6/1172=1 HE1 HIS 51 - H PHE 392 lone 4 89 - 4 - 256/4.0=1 HE1 HIS 51 - H PHE 92 lone 4 89 - 4 - Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 4 out of 8 assignments used, quality = 0.89: H GLN 91 + H PHE 92 OK 70 100 - 70 - 4.6=52, 3.0/427=8...(11) H GLN 91 + H PHE 392 OK 54 100 - 54 - 413=20, 1158/4.0=7...(12) H VAL 119 + H PHE 392 OK 11 89 - 12 - 582/6.5=3, 627/4.5=2...(4) H VAL 119 + H PHE 92 OK 11 89 - 12 - 582/6.5=3, 627/4.5=2...(4) H ALA 115 - H PHE 392 lone 4 65 - 6 - H ALA 115 - H PHE 92 lone 3 65 - 5 - H GLY 128 - H PHE 392 lone 2 83 - 2 - 629/8.2=1 H GLY 128 - H PHE 92 lone 2 83 - 2 - 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 = 0.89: H PHE 92 + H LEU 93 OK 72 100 - 72 - 4.6=50, 4.1/444=9...(10) H PHE 92 + H LEU 393 OK 60 100 - 60 - 419=14, 3243/3.6=9...(15) Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A): 4 out of 10 assignments used, quality = 0.92: H LEU 93 + H GLY 94 OK 71 99 - 72 - 4.6=42, 4.0/1178=7...(15) H LEU 93 + H GLY 394 OK 61 99 - 61 - 438=15, 4.6/430=6...(18) H LEU 62 + H GLY 94 OK 18 81 - 22 - 177=4, 3309/2.9=2...(8) H LEU 62 + H GLY 394 OK 17 81 - 21 - 177=4, 3309/3.0=2...(7) H GLN 64 - H GLY 94 lone 7 96 - 7 - H GLN 64 - H GLY 394 lone 7 96 - 7 - 4.7/178=1 H LEU 45 - H GLY 94 poor 6 57 - 10 - 1867/3.6=1, 4.9/1177=1...(5) H LEU 45 - H GLY 394 lone 5 57 - 9 - 1867/3.6=1, 684/4.6=1 HE1 HIS 51 - H GLY 94 lone 4 89 - 4 - 255/2.9=1 HE1 HIS 51 - H GLY 394 lone 4 89 - 4 - 255/3.0=1 Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 2 out of 10 assignments used, quality = 0.77: H GLY 94 + H ALA 95 OK 58 100 - 58 - 4.6=35, 2.9/450=7...(11) H GLY 94 + H ALA 395 OK 44 100 - 44 - 431=12, 1725/2.9=6...(13) H ALA 61 - H ALA 95 lone 5 97 - 5 - 1725/2.9=1 H ALA 61 - H ALA 395 lone 4 97 - 4 - H ALA 117 - H ALA 395 lone 2 85 - 2 - H ALA 117 - H ALA 95 lone 2 85 - 2 - H VAL 77 - H ALA 95 lone 1 100 - 1 - H VAL 77 - H ALA 395 lone 1 100 - 1 - H ARG 123 - H ALA 95 lone 0 71 - 0 - H ARG 123 - H ALA 395 lone 0 71 - 0 - 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 79 99 - 81 - 129=17, 2.5/3250=15...(23) HZ PHE 92 - H PHE 92 OK 45 87 - 52 - 8.2=18, 3.8/129=13...(8) HZ PHE 92 - H PHE 392 OK 34 87 - 39 - 3.8/129=10, 5.8/3250=7...(9) HE22 GLN 59 - H PHE 392 OK 24 100 - 24 - 1.7/426=4, ~3241=2...(10) H LEU 96 - H PHE 392 OK 24 71 - 34 - 3.6/1728=12, 4.6/426=6...(7) H LEU 96 - H PHE 92 OK 24 71 - 33 - 3.6/1728=12, 4.6/426=6...(7) HE22 GLN 59 - H PHE 92 OK 23 100 - 22 - 1.7/426=4, ~3241=2...(10) H PHE 50 - H PHE 392 OK 18 92 - 19 - 771/3.0=5, 4.4/429=2...(7) H PHE 50 - H PHE 92 OK 17 92 - 18 - 771/3.0=5, 4.4/429=2...(6) HE22 GLN 107 - H PHE 392 lone 4 97 - 4 - HE22 GLN 107 - H PHE 92 lone 4 97 - 4 - Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A): 8 out of 12 assignments used, quality = 0.88: QE PHE 47 + H PHE 392 OK 46 100 - 46 - 314/3.9=9, 441/4.6=6...(17) QE PHE 47 + H PHE 92 OK 45 100 - 46 - 314/3.9=9, 441/4.6=6...(16) H ILE 100 + H PHE 392 OK 15 100 - 15 - 441/4.6=2, 4.0/1169=2, 247/4.0=1 H ILE 100 + H PHE 92 OK 15 100 - 15 - 441/4.6=2, 4.0/1169=2, 247/4.1=1 H GLU 67 + H PHE 392 OK 13 81 - 16 - 441/4.6=3, 949/4.0=2...(4) H GLU 67 + H PHE 92 OK 13 81 - 16 - 441/4.6=3, 949/4.1=2...(4) HZ2 TRP 72 + H PHE 392 OK 13 100 - 13 - 441/4.6=2 HZ2 TRP 72 + H PHE 92 OK 12 100 - 12 - 441/4.6=2 H ARG 103 - H PHE 392 lone 8 97 - 9 - 441/4.6=1, 5.0/1167=1 H ARG 103 - H PHE 92 lone 8 97 - 8 - 441/4.6=1, 5.0/1167=1 H TRP 72 - H PHE 392 lone 6 81 - 7 - 3.6/2935=1, 441/4.6=1 H TRP 72 - H PHE 92 lone 6 81 - 7 - 3.6/2935=1 Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.06 A): 4 out of 10 assignments used, quality = 0.92: H ALA 95 + H PHE 392 OK 62 100 - 62 - 2.9/1728=16, 4.6/430=14...(15) H ALA 95 + H PHE 92 OK 62 100 - 62 - 2.9/1728=16, 4.6/430=14...(15) HE21 GLN 59 + H PHE 392 OK 27 100 - 27 - 3241/3.0=4, 1860/3.6=3...(11) HE21 GLN 59 + H PHE 92 OK 26 100 - 26 - 3241/3.0=3, 1860/3.6=3...(10) HE21 GLN 101 - H PHE 92 OK 13 100 - 14 - 439/4.6=3, 1860/3.6=2...(5) HE21 GLN 101 - H PHE 392 OK 13 100 - 13 - 439/4.6=3, 3241/3.0=2...(5) H GLY 57 - H PHE 392 OK 12 100 - 12 - 399/4.5=3, 3241/3.0=2...(4) H GLY 57 - H PHE 92 OK 11 100 - 11 - 399/4.5=3, 3241/3.0=2...(4) H LEU 122 - H PHE 392 lone 3 63 - 4 - H LEU 122 - H PHE 92 lone 2 63 - 4 - Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 3 out of 28 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 96 98 - 98 - 3.6=97, 3.0/413=16...(9) HA PHE 92 + H PHE 92 OK 93 93 - 100 - 3.0=100 HA PHE 92 + H PHE 392 OK 56 93 - 60 - 3243=14, 3.6/421=10...(20) HA GLN 91 - H PHE 392 OK 38 98 - 39 - 3.0/413=11, 378/3.9=6...(11) HA PRO 112 - H PHE 392 OK 15 100 - 15 - 2.3/1166=3, 108/4.5=1...(4) HA PRO 112 - H PHE 92 OK 14 100 - 14 - 2.3/1166=3, 108/4.5=1...(4) HA GLN 59 - H PHE 392 lone 7 76 - 9 - 5.5/426=1 HA GLN 59 - H PHE 92 lone 6 76 - 8 - 5.5/426=1 HA ARG 46 - H PHE 392 lone 5 100 - 4 - HA ARG 46 - H PHE 92 lone 4 100 - 4 - HA GLN 105 - H PHE 392 lone 4 100 - 4 - HA GLN 105 - H PHE 92 lone 3 100 - 3 - HA GLN 71 - H PHE 392 lone 3 100 - 3 - HA GLN 71 - H PHE 92 lone 3 100 - 3 - HD2 PRO 75 - H PHE 392 lone 2 81 - 3 - HD2 PRO 75 - H PHE 92 lone 2 81 - 3 - QA GLY 127 - H PHE 392 lone 2 97 - 2 - QA GLY 121 - H PHE 392 lone 2 100 - 2 - QA GLY 127 - H PHE 92 lone 2 97 - 2 - HA GLN 82 - H PHE 392 lone 2 68 - 3 - QA GLY 121 - H PHE 92 lone 2 100 - 2 - HB3 SER 79 - H PHE 392 lone 2 87 - 2 - HA GLN 82 - H PHE 92 lone 2 68 - 3 - HB3 SER 79 - H PHE 92 lone 2 87 - 2 - HB3 SER 111 - H PHE 392 lone 2 92 - 2 - HB3 SER 111 - H PHE 92 lone 1 92 - 2 - QA GLY 106 - H PHE 392 lone 1 65 - 1 - QA GLY 106 - H PHE 92 lone 1 65 - 1 - Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 6 out of 12 assignments used, quality = 0.94: HA LEU 93 + H PHE 392 OK 49 100 - 49 - 3.0/421=17, 3.6/430=12...(12) HA LEU 93 + H PHE 92 OK 45 100 - 45 - 3.0/421=20, 3.6/430=12...(10) HA2 GLY 94 + H PHE 392 OK 41 100 - 41 - 2.9/430=14, 4.9/1728=8...(9) HA2 GLY 94 + H PHE 92 OK 40 100 - 40 - 2.9/430=14, 4.9/1728=8...(9) HA LEU 62 + H PHE 392 OK 24 73 - 33 - 4.0/2317=12, 2.9/419=5...(11) HA LEU 62 + H PHE 92 OK 22 73 - 30 - 4.0/2317=12, 2.9/419=4...(9) HA LEU 45 - H PHE 392 lone 9 99 - 9 - 443/4.6=2, 3220/3.6=1 HA LEU 45 - H PHE 92 lone 8 99 - 8 - 443/4.6=2, 3220/3.6=1 HA LEU 84 - H PHE 392 lone 7 99 - 8 - 3220/3.6=2, 4.0/1170=1 HA LEU 84 - H PHE 92 lone 7 99 - 7 - 3220/3.6=2 HD3 PRO 126 - H PHE 392 lone 2 71 - 2 - HD3 PRO 126 - H PHE 92 lone 2 71 - 2 - Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 2 out of 10 assignments used, quality = 0.80: HB2 PHE 92 + H PHE 92 OK 63 89 - 71 - 4.1=53, 1.8/3247=14...(9) HB2 PHE 92 + H PHE 392 OK 45 89 - 51 - 3250=9, 1.8/3247=9...(14) HB2 CYS 49 - H PHE 392 lone 7 100 - 7 - 2002/3.0=2, ~2003=2 HB2 CYS 49 - H PHE 92 lone 7 100 - 7 - 2002/3.0=2, ~2003=2 HD2 ARG 66 - H PHE 392 lone 7 100 - 7 - HD2 ARG 66 - H PHE 92 lone 7 100 - 7 - HE2 LYS 80 - H PHE 392 lone 4 100 - 4 - 2.5/1167=1 HE2 LYS 80 - H PHE 92 lone 4 100 - 4 - 2.5/1167=1 HD2 ARG 78 - H PHE 392 lone 1 78 - 1 - HD2 ARG 78 - H PHE 92 lone 1 78 - 1 - Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 2 out of 2 assignments used, quality = 0.83: H PHE 92 + H GLY 394 OK 59 99 - 59 - 421/4.6=13, 4.1/437=11...(13) H PHE 92 + H GLY 94 OK 58 99 - 58 - 421/4.6=16, 4.1/437=10...(14) Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 5 out of 10 assignments used, quality = 0.90: H ALA 95 + H GLY 94 OK 57 100 - 57 - 4.6=35, 450/2.9=7...(11) H ALA 95 + H GLY 394 OK 45 100 - 46 - 423=18, 2.9/1725=6...(12) HE21 GLN 101 + H GLY 94 OK 31 100 - 31 - 1.7/433=5, ~3302=5...(12) HE21 GLN 101 + H GLY 394 OK 30 100 - 30 - 1.7/433=5, ~3302=4...(10) HE21 GLN 59 + H GLY 94 OK 10 100 - 10 - 1.7/432=1, 843/2.9=1 HE21 GLN 59 - H GLY 394 lone 9 100 - 9 - 1.7/432=1, 843/3.0=1 H GLY 57 - H GLY 94 lone 3 100 - 3 - H GLY 57 - H GLY 394 lone 3 100 - 3 - H LEU 122 - H GLY 94 lone 1 63 - 2 - H LEU 122 - H GLY 394 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 = 0.97: H LEU 96 + H GLY 94 OK 60 100 - 60 - 4.6/423=14, 3.6/1725=10...(14) H LEU 96 + H GLY 394 OK 58 100 - 58 - 4.6/423=10, 3.6/1725=10...(12) QD PHE 92 + H GLY 94 OK 56 93 - 60 - 2.5/437=12, 4.5/430=10...(15) QD PHE 92 + H GLY 394 OK 54 93 - 58 - 2.5/437=12, 4.5/430=11...(15) HE22 GLN 59 - H GLY 94 OK 18 87 - 21 - 1.7/431=3, 3.9/2213=2...(8) HE22 GLN 59 - H GLY 394 OK 16 87 - 18 - 1.7/431=2, 3.9/2213=2...(6) Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 4 out of 8 assignments used, quality = 0.86: HE22 GLN 101 + H GLY 94 OK 52 96 - 55 - 3302/2.9=12, 3306/2.9=12...(15) HE22 GLN 101 + H GLY 394 OK 50 96 - 53 - 3302/3.0=11, 3306/3.0=11...(15) HE22 GLN 105 + H GLY 94 OK 31 99 - 31 - 1231/4.6=9, 521/3.6=6...(7) HE22 GLN 105 + H GLY 394 OK 17 99 - 17 - 521/3.6=5, 521/3.0=3...(5) HE21 GLN 91 - H GLY 94 poor 10 60 - 16 - 5.0/1861=7, 447/4.6=4...(5) HE21 GLN 91 - H GLY 394 poor 9 60 - 16 - 5.0/1861=6, 447/4.6=4...(5) HE22 GLN 71 - H GLY 94 lone 2 76 - 3 - HE22 GLN 71 - H GLY 394 lone 2 76 - 3 - Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 4 out of 8 assignments used, quality = 0.84: HA ALA 95 + H GLY 94 OK 56 100 - 56 - 3.0/423=24, 2.1/1725=15...(8) HA ALA 95 + H GLY 394 OK 54 100 - 54 - 3.0/423=18, 2.1/1725=16...(10) HA LEU 87 + H GLY 94 OK 10 100 - 10 - 3.0/1174=5, 448/4.6=1, ~3131=1 HA LEU 87 + H GLY 394 OK 10 100 - 10 - 3.0/1174=5, 448/4.6=2, ~3131=1 HA PRO 38 - H GLY 394 lone 1 68 - 1 - HA PRO 38 - H GLY 94 lone 1 68 - 1 - HA GLU 41 - H GLY 94 lone 1 60 - 1 - HA GLU 41 - H GLY 394 lone 1 60 - 1 - Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 4 out of 28 assignments used, quality = 0.80: HA PHE 92 + H GLY 394 OK 35 93 - 37 - 3.0/430=10, 3.6/438=8...(9) HA PHE 92 + H GLY 94 OK 34 93 - 37 - 3.0/430=10, 3.6/438=10...(9) HA GLN 91 + H GLY 94 OK 33 98 - 34 - 1861=9, 3.6/430=9...(8) HA GLN 91 + H GLY 394 OK 31 98 - 31 - 3.6/430=9, 1861=9...(6) HA GLN 105 - H GLY 94 lone 9 100 - 9 - 3278/4.6=2, 3279/4.6=2 HA GLN 59 - H GLY 94 poor 8 76 - 10 - 2.5/2213=2, 2.9/162=1 HA GLN 59 - H GLY 394 lone 7 76 - 9 - 2.5/2213=2, 2.9/162=1 HA PRO 112 - H GLY 94 lone 6 100 - 6 - HA ARG 46 - H GLY 94 lone 5 100 - 5 - HA PRO 112 - H GLY 394 lone 5 100 - 5 - HD2 PRO 75 - H GLY 94 lone 4 81 - 5 - HA GLN 105 - H GLY 394 lone 4 100 - 4 - 5.7/433=1 HD2 PRO 75 - H GLY 394 lone 3 81 - 4 - HA ARG 46 - H GLY 394 lone 3 100 - 3 - QA GLY 121 - H GLY 94 lone 2 100 - 2 - QA GLY 121 - H GLY 394 lone 2 100 - 2 - HA GLN 71 - H GLY 94 lone 1 100 - 1 - QA GLY 127 - H GLY 94 lone 1 97 - 1 - HA GLN 71 - H GLY 394 lone 1 100 - 1 - QA GLY 127 - H GLY 394 lone 1 97 - 1 - HA GLN 82 - H GLY 94 lone 1 68 - 1 - HB3 SER 111 - H GLY 94 lone 1 92 - 1 - HB3 SER 111 - H GLY 394 lone 1 92 - 1 - QA GLY 106 - H GLY 94 lone 1 65 - 1 - HB3 SER 79 - H GLY 94 lone 1 87 - 1 - HA GLN 82 - H GLY 394 lone 1 68 - 1 - HB3 SER 79 - H GLY 394 lone 1 87 - 1 - QA GLY 106 - H GLY 394 lone 1 65 - 1 - Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 3 out of 14 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 - 100 - 2.9=100 HA3 GLY 94 + H GLY 94 OK 73 73 - 100 - 2.9=100 HA LEU 93 + H GLY 94 OK 69 96 - 72 - 3.6=55, 3.0/438=7...(11) HA LEU 93 - H GLY 394 OK 40 96 - 42 - 3.0/438=6, 2.9/1178=5...(17) HA2 GLY 94 - H GLY 394 OK 35 99 - 35 - 3304=7, 3.6/423=6...(14) HA3 GLY 94 - H GLY 394 OK 22 73 - 30 - 1.8/3304=6, 3.6/423=6...(12) HA LEU 62 - H GLY 94 OK 10 89 - 11 - 2.9/177=2, 3.6/178=1 HA LEU 62 - H GLY 394 poor 10 89 - 11 - 2.9/177=2, 3.6/178=1 HA LEU 45 - H GLY 94 lone 10 100 - 10 - HA LEU 45 - H GLY 394 lone 8 100 - 8 - HA LEU 84 - H GLY 94 lone 2 100 - 2 - HA LEU 84 - H GLY 394 lone 2 100 - 2 - HA LYS 80 - H GLY 94 lone 1 68 - 1 - HA LYS 80 - H GLY 394 lone 1 68 - 1 - Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 4.63 A): 2 out of 10 assignments used, quality = 0.67: HB2 PHE 92 + H GLY 394 OK 43 100 - 44 - 4.1/430=13, 4.6/438=10...(7) HB2 PHE 92 + H GLY 94 OK 41 100 - 41 - 4.1/430=13, 444/4.6=13...(7) HD2 ARG 66 - H GLY 94 lone 5 97 - 5 - 444/4.6=1 HD2 ARG 66 - H GLY 394 lone 5 97 - 5 - 444/4.6=1 HA CYS 69 - H GLY 94 lone 3 90 - 4 - 2555/4.6=2 HE2 LYS 80 - H GLY 94 lone 3 85 - 4 - HE2 LYS 80 - H GLY 394 lone 3 85 - 4 - HB2 CYS 49 - H GLY 394 lone 3 85 - 3 - 444/4.6=1 HB2 CYS 49 - H GLY 94 lone 3 85 - 3 - 444/4.6=1 HA CYS 69 - H GLY 394 lone 2 90 - 2 - Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 4 out of 10 assignments used, quality = 0.94: H GLY 94 + H LEU 93 OK 74 100 - 75 - 4.6=45, 1178/4.0=7...(16) H GLY 94 + H LEU 393 OK 65 100 - 66 - 422=15, 430/4.6=6...(21) H ALA 61 + H LEU 393 OK 17 97 - 18 - 173=4, 2.9/1670=3...(4) H ALA 61 + H LEU 93 OK 17 97 - 18 - 173=4, 2.9/1670=2, 3283/4.0=1 H VAL 77 - H LEU 393 lone 6 100 - 6 - H VAL 77 - H LEU 93 lone 6 100 - 6 - H ALA 117 - H LEU 393 lone 6 85 - 7 - 3.6/1661=1 H ALA 117 - H LEU 93 lone 6 85 - 6 - 3.6/1661=1 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): 6 out of 14 assignments used, quality = 0.94: H ALA 95 + H LEU 393 OK 56 97 - 58 - 423/4.6=10, 4.6/438=9...(15) H ALA 95 + H LEU 93 OK 55 97 - 57 - 423/4.6=14, 3.6/3305=8...(14) HE21 GLN 101 + H LEU 93 OK 28 100 - 28 - 431/4.6=5, 1865/3.0=4...(9) HE21 GLN 101 + H LEU 393 OK 27 100 - 27 - 431/4.6=4, 455/2.9=4...(9) HE21 GLN 59 + H LEU 393 OK 25 99 - 25 - 1.7/440=3, 3241/3.6=3...(11) HE21 GLN 59 + H LEU 93 OK 24 99 - 25 - 1.7/440=3, 3241/3.6=2...(11) H GLY 57 - H LEU 393 OK 11 99 - 12 - 399/4.5=3, 3241/3.6=1, 426/4.6=1 H GLY 57 - H LEU 93 OK 11 99 - 11 - 399/4.6=2, 3241/3.6=1 HE21 GLN 64 - H LEU 393 poor 9 63 - 14 - 4.6/1175=3, 1.7/388=2...(6) HE21 GLN 64 - H LEU 93 poor 9 63 - 14 - 4.6/1175=3, 1.7/388=2...(6) H PHE 47 - H LEU 393 poor 7 68 - 11 - 6.5/441=2, 3245/4.3=1 H PHE 47 - H LEU 93 poor 7 68 - 10 - 6.5/441=2, 3245/4.6=1 H LEU 122 - H LEU 93 lone 4 81 - 5 - H LEU 122 - H LEU 393 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 = 0.96: QD PHE 92 + H LEU 93 OK 86 100 - 86 - 4.6=65, 2.5/444=16...(16) QD PHE 92 + H LEU 393 OK 68 100 - 68 - 2.5/444=12, 4.5/421=10...(19) H LEU 96 - H LEU 393 OK 35 87 - 41 - 4.6/768=7, 1864/2.9=5...(14) H LEU 96 - H LEU 93 OK 35 87 - 41 - 4.6/768=7, 1864/3.0=5...(13) HZ PHE 92 - H LEU 93 OK 21 71 - 29 - 5.8/444=6, 3.8/106=6...(8) HE22 GLN 59 - H LEU 393 OK 20 100 - 20 - 1.7/439=3, 3.9/2214=2...(7) HE22 GLN 59 - H LEU 93 OK 20 100 - 20 - 1.7/439=3, 3.9/2214=2...(8) HZ PHE 92 - H LEU 393 OK 19 71 - 27 - 3.8/106=5, 5.8/444=5...(10) H PHE 50 - H LEU 393 poor 9 78 - 11 - 771/3.6=3, 4.5/80=3 H PHE 50 - H LEU 93 poor 8 78 - 11 - 771/3.6=3, 4.5/80=3 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): 5 out of 12 assignments used, quality = 0.59: QE PHE 47 + H LEU 393 OK 23 100 - 23 - 425/4.6=5, 308/4.3=2...(5) QE PHE 47 + H LEU 93 OK 22 100 - 22 - 425/4.6=5, 308/4.6=2...(4) H GLU 67 + H LEU 393 OK 13 81 - 16 - 4.6/208=4, 425/4.6=1...(5) H GLU 67 + H LEU 93 OK 13 81 - 16 - 4.6/208=4, 425/4.6=1...(5) H ILE 100 + H LEU 393 OK 10 100 - 10 - 425/4.6=2, 234/768=1, 247/4.3=1 H ILE 100 - H LEU 93 lone 10 100 - 10 - 425/4.6=2, 234/768=1 HZ2 TRP 72 - H LEU 393 lone 8 100 - 8 - 425/4.6=1 HZ2 TRP 72 - H LEU 93 lone 8 100 - 7 - 425/4.6=1 H ARG 103 - H LEU 393 lone 5 97 - 5 - H ARG 103 - H LEU 93 lone 5 97 - 5 - H TRP 72 - H LEU 393 lone 4 81 - 5 - H TRP 72 - H LEU 93 lone 4 81 - 5 - Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 2 out of 28 assignments used, quality = 0.97: HA PHE 92 + H LEU 93 OK 93 93 - 100 - 3.6=100 HA PHE 92 + H LEU 393 OK 52 93 - 56 - 3.0/421=14, 3.0/444=10...(13) HA GLN 91 - H LEU 93 OK 35 98 - 36 - 3.6/421=14, 3220/3.0=5...(9) HA GLN 91 - H LEU 393 OK 34 98 - 34 - 3.6/421=12, 3220/2.9=5...(11) HA PRO 112 - H LEU 393 OK 12 100 - 13 - 108/4.5=1 HA PRO 112 - H LEU 93 OK 12 100 - 12 - 108/4.6=2 HA GLN 59 - H LEU 93 OK 11 76 - 15 - 2.9/161=2, 2.5/2214=2...(4) HA GLN 59 - H LEU 393 OK 11 76 - 15 - 2.9/161=2, 2.5/2214=2...(4) HA ARG 46 - H LEU 93 lone 9 100 - 9 - 2.9/126=1 HA ARG 46 - H LEU 393 lone 9 100 - 9 - 2.9/126=1 HA GLN 105 - H LEU 93 lone 9 100 - 9 - 3278/4.8=2, 3279/4.8=2 HA GLN 105 - H LEU 393 lone 8 100 - 8 - 3278/4.8=2, 3279/4.8=2 HD2 PRO 75 - H LEU 393 lone 7 81 - 8 - 2.2/764=2 HD2 PRO 75 - H LEU 93 lone 7 81 - 8 - 2.2/764=2 HA GLN 71 - H LEU 393 lone 3 100 - 3 - HA GLN 71 - H LEU 93 lone 3 100 - 3 - QA GLY 121 - H LEU 93 lone 3 100 - 3 - QA GLY 121 - H LEU 393 lone 3 100 - 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 1 92 - 2 - HB3 SER 79 - H LEU 393 lone 1 87 - 1 - HB3 SER 79 - H LEU 93 lone 1 87 - 1 - QA GLY 106 - H LEU 93 lone 1 65 - 2 - QA GLY 106 - H LEU 393 lone 1 65 - 2 - Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 3 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 66 100 - 67 - 1867=9, 2.9/3282=8...(23) HA2 GLY 94 + H LEU 393 OK 46 99 - 46 - 2.9/438=9, 3305=6...(16) HA2 GLY 94 - H LEU 93 OK 41 99 - 42 - 2.9/438=11, 3305=6...(13) HA LEU 45 - H LEU 393 OK 21 95 - 22 - 3.0/1870=2, 392/3.9=2...(10) HA LEU 45 - H LEU 93 OK 20 95 - 22 - 3.0/1870=2, 1957=2...(9) 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): 2 out of 12 assignments used, quality = 0.81: HB2 PHE 92 + H LEU 93 OK 65 98 - 66 - 4.6=47, 4.1/421=11...(8) HB2 PHE 92 + H LEU 393 OK 47 98 - 48 - 4.1/421=9, 3249=7...(12) HD2 ARG 66 - H LEU 393 lone 7 100 - 7 - 6.2/208=1, 384/3.6=1, 141/4.5=1 HD2 ARG 66 - H LEU 93 lone 7 100 - 7 - 6.2/208=1, 384/3.6=1 HB2 CYS 49 - H LEU 393 lone 6 96 - 6 - 2002/3.6=2 HB2 CYS 49 - H LEU 93 lone 5 96 - 6 - 2002/3.6=2 HE2 LYS 80 - H LEU 393 lone 3 96 - 3 - HE2 LYS 80 - H LEU 93 lone 3 96 - 3 - HA CYS 69 - H LEU 93 lone 2 76 - 3 - HA CYS 69 - H LEU 393 lone 2 76 - 3 - HD2 ARG 78 - H LEU 393 lone 0 57 - 1 - HD2 ARG 78 - H LEU 93 lone 0 57 - 1 - Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 4 out of 6 assignments used, quality = 0.84: H LEU 96 + H ALA 95 OK 54 100 - 54 - 4.6=33, 3.6/1111=13...(9) H LEU 96 + H ALA 395 OK 41 100 - 41 - 452=9, 3.6/1111=5...(13) QD PHE 92 + H ALA 395 OK 23 93 - 25 - 3.7/449=4, ~160=3...(9) QD PHE 92 + H ALA 95 OK 23 93 - 24 - 3.7/449=4, ~160=3...(9) HE22 GLN 59 - H ALA 395 lone 5 87 - 6 - HE22 GLN 59 - H ALA 95 lone 5 87 - 6 - Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.76: HE22 GLN 91 + H ALA 395 OK 51 100 - 51 - 1719/2.9=21, ~416=10...(9) HE22 GLN 91 + H ALA 95 OK 51 100 - 51 - 1719/2.9=21, ~416=10...(9) Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 6 out of 8 assignments used, quality = 0.89: HE22 GLN 101 + H ALA 95 OK 44 96 - 46 - 3302/3.6=11, 3306/3.6=11...(12) HE22 GLN 101 + H ALA 395 OK 44 96 - 46 - 3302/3.6=11, 3306/3.6=10...(12) HE21 GLN 91 + H ALA 395 OK 31 60 - 52 - 1.7/446=18, ~1719=14...(9) HE21 GLN 91 + H ALA 95 OK 31 60 - 51 - 1.7/446=18, ~1719=14...(8) HE22 GLN 105 + H ALA 95 OK 18 99 - 18 - 433/4.6=4, 521/3.6=4...(4) HE22 GLN 105 + H ALA 395 OK 15 99 - 15 - 521/3.6=3, 1720/2.9=2...(5) HE22 GLN 71 - H ALA 395 lone 3 76 - 4 - HE22 GLN 71 - H ALA 95 lone 3 76 - 4 - Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 8 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 - 100 - 3.0=100 HA ALA 95 - H ALA 395 OK 32 95 - 34 - 2.1/1111=9, 3.6/445=6...(10) HA LEU 87 - H ALA 395 lone 7 92 - 8 - ~8172=2, 400/2.9=2 HA LEU 87 - H ALA 95 lone 7 92 - 7 - ~8172=2, 400/2.9=2 HA CYS 49 - H ALA 395 lone 1 85 - 2 - HA PRO 38 - H ALA 395 lone 1 97 - 1 - HA CYS 49 - H ALA 95 lone 1 85 - 1 - HA PRO 38 - H ALA 95 lone 1 97 - 1 - Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A): 4 out of 24 assignments used, quality = 0.75: HA PHE 92 + H ALA 395 OK 36 99 - 36 - 3232/2.9=7, 3241=7...(10) HA PHE 92 + H ALA 95 OK 35 99 - 35 - 3232/2.9=7, 3241=7...(10) HA GLN 91 + H ALA 395 OK 23 89 - 26 - 5.0/446=7, 1860=5...(7) HA GLN 91 + H ALA 95 OK 23 89 - 26 - 5.0/446=7, 1860=5...(6) HD2 PRO 75 - H ALA 95 lone 6 95 - 7 - 1.8/1115=4 HD2 PRO 75 - H ALA 395 lone 6 95 - 7 - 1.8/1115=4 HA GLN 105 - H ALA 95 lone 3 95 - 3 - 5.7/447=1 HA GLN 105 - H ALA 395 lone 2 95 - 3 - HA PRO 112 - H ALA 95 lone 2 99 - 2 - HA PRO 112 - H ALA 395 lone 2 99 - 2 - HA ARG 46 - H ALA 95 lone 2 99 - 2 - HA ARG 46 - H ALA 395 lone 2 99 - 2 - HA ILE 100 - H ALA 95 lone 1 73 - 2 - HA ILE 100 - H ALA 395 lone 1 73 - 2 - HA GLN 71 - H ALA 95 lone 1 99 - 1 - HA GLN 71 - H ALA 395 lone 1 99 - 1 - QA GLY 121 - H ALA 95 lone 1 97 - 1 - HB3 SER 79 - H ALA 95 lone 1 97 - 1 - HB3 SER 79 - H ALA 395 lone 1 97 - 1 - QA GLY 121 - H ALA 395 lone 1 97 - 1 - HB3 SER 111 - H ALA 95 lone 1 99 - 1 - HB3 SER 111 - H ALA 395 lone 1 99 - 1 - QA GLY 127 - H ALA 95 lone 1 85 - 1 - QA GLY 127 - H ALA 395 lone 0 85 - 1 - Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 2 out of 14 assignments used, quality = 0.96: HA2 GLY 94 + H ALA 95 OK 88 99 - 89 - 3.6=82, 2.9/423=14...(10) HA3 GLY 94 + H ALA 95 OK 65 73 - 88 - 3.6=82, 2.9/423=14...(9) HA2 GLY 94 - H ALA 395 OK 40 99 - 40 - 2.9/423=10, 3303=5...(14) HA LEU 93 - H ALA 395 OK 33 96 - 34 - 3.6/423=8, 3274/2.9=4...(13) HA LEU 93 - H ALA 95 OK 32 96 - 34 - 3.6/423=11, 944/3.6=4...(10) HA3 GLY 94 - H ALA 395 OK 26 73 - 36 - 2.9/423=10, 1.8/3303=5...(13) HA LEU 45 - H ALA 395 lone 5 100 - 5 - HA LEU 45 - H ALA 95 lone 5 100 - 5 - HA LEU 62 - H ALA 395 lone 4 89 - 5 - HA LEU 62 - H ALA 95 lone 4 89 - 5 - 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 1 68 - 2 - HA LYS 80 - H ALA 95 lone 1 68 - 2 - Peak 451 from n15no.peaks (3.95, 8.51, 120.96 ppm; 3.54 A): 2 out of 48 assignments used, quality = 0.96: HA LEU 89 + H LEU 89 OK 93 93 - 100 - 3.0=100 HA LEU 89 + H LEU 389 OK 45 93 - 49 - 3191=7, 3.0/1131=5...(18) HA ALA 115 - H LEU 389 OK 15 95 - 15 - 3.0/565=2, 2.1/1691=2...(4) HA GLN 59 - H LEU 389 OK 14 99 - 15 - 3.8/1129=2, 2209=2...(5) HA ALA 116 - H LEU 389 OK 14 71 - 20 - 3.6/533=3, 2.1/1662=2...(8) HA ALA 115 - H LEU 89 OK 14 95 - 15 - 3.0/565=2, 2.1/1691=2...(4) HA ALA 116 - H LEU 89 OK 14 71 - 19 - 3.6/533=3, 2.1/1662=2...(7) HA GLN 59 - H LEU 89 OK 14 99 - 14 - 3.8/1129=2, 2209=2...(4) HA GLN 59 - H GLN 401 lone 6 86 - 7 - 3.8/1129=1 HA GLN 59 - H GLN 101 lone 6 86 - 6 - 3.8/1129=1 QD PRO 38 - H LEU 389 lone 4 78 - 5 - HA LEU 89 - H GLN 401 lone 4 77 - 5 - QD PRO 38 - H LEU 89 lone 4 78 - 5 - HA LEU 89 - H GLN 101 lone 4 77 - 5 - HA GLN 91 - H LEU 89 lone 3 83 - 4 - 1861/4.6=2 QA GLY 106 - H GLN 401 lone 3 87 - 4 - QA GLY 106 - H GLN 101 lone 3 87 - 4 - HA GLN 105 - H GLN 401 lone 3 58 - 6 - ~516=3 HA GLN 105 - H GLN 101 lone 3 58 - 6 - ~516=3 HA GLN 91 - H LEU 389 lone 3 83 - 4 - 1861/4.6=1 HA ALA 115 - H GLN 401 lone 3 78 - 4 - 2.1/1691=1 HA ALA 115 - H GLN 101 lone 3 78 - 4 - 2.1/1691=1 HA GLN 82 - H LEU 389 lone 3 100 - 3 - HA GLN 82 - H LEU 89 lone 3 100 - 3 - HA ALA 116 - H GLN 401 lone 3 56 - 5 - 2.1/1662=1 HA ALA 116 - H GLN 101 lone 3 56 - 5 - 2.1/1662=1 QA GLY 106 - H LEU 389 lone 2 100 - 2 - QA GLY 106 - H LEU 89 lone 2 100 - 2 - QA GLY 127 - H LEU 389 lone 1 87 - 1 - QA GLY 127 - H LEU 89 lone 1 87 - 1 - HA GLN 91 - H GLN 401 lone 1 66 - 2 - HA GLN 91 - H GLN 101 lone 1 66 - 2 - QA GLY 121 - H GLN 401 lone 1 51 - 2 - QA GLY 121 - H GLN 101 lone 1 51 - 2 - HA GLN 105 - H LEU 389 lone 1 73 - 1 - HA GLN 105 - H LEU 89 lone 1 73 - 1 - QA GLY 127 - H GLN 401 lone 1 70 - 1 - QA GLY 127 - H GLN 101 lone 1 70 - 1 - HA GLN 71 - H LEU 389 lone 1 60 - 1 - HA GLN 71 - H LEU 89 lone 1 60 - 1 - HA GLN 71 - H GLN 401 lone 1 46 - 1 - HA GLN 71 - H GLN 101 lone 1 46 - 1 - HA GLN 82 - H GLN 101 lone 1 87 - 1 - HA GLN 82 - H GLN 401 lone 1 87 - 1 - QA GLY 121 - H LEU 389 lone 0 65 - 1 - QA GLY 121 - H LEU 89 lone 0 65 - 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): 6 out of 10 assignments used, quality = 0.93: H ALA 95 + H LEU 96 OK 59 100 - 59 - 4.6=37, 1111/3.6=14...(10) H ALA 95 + H LEU 396 OK 46 100 - 46 - 445=13, 1111/3.5=6...(14) HE21 GLN 101 + H LEU 396 OK 34 100 - 34 - 1202/4.8=5, 1198/4.1=4...(13) HE21 GLN 101 + H LEU 96 OK 33 100 - 33 - 1202/4.6=5, 1198/3.8=4...(12) HE21 GLN 59 + H LEU 396 OK 17 100 - 16 - 849/4.1=3, 168=3, 851/4.1=2 HE21 GLN 59 + H LEU 96 OK 16 100 - 16 - 849/3.8=3, 168=3...(4) H GLY 57 - H LEU 96 lone 5 100 - 5 - 4.8/2162=1 H GLY 57 - H LEU 396 lone 5 100 - 5 - 4.8/2162=1 H LEU 122 - H LEU 396 lone 3 63 - 4 - 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 = 0.82: H GLU 99 + H GLN 401 OK 53 100 - 53 - 466=13, 3.6/3438=10...(14) H GLU 99 + H GLN 101 OK 52 100 - 53 - 224/4.5=15, 466=13...(14) H GLU 99 + H LEU 389 OK 11 87 - 12 - 466=3, 4.6/231=2...(4) H GLU 99 + H LEU 89 OK 10 87 - 12 - 466=3, 4.6/231=2...(4) Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A): 8 out of 24 assignments used, quality = 0.93: H ILE 100 + H GLN 101 OK 56 100 - 57 - 4.5=29, 3.0/474=7...(14) H ILE 100 + H GLN 401 OK 45 100 - 46 - 231=8, 244/3.0=4...(17) H ARG 103 + H GLN 401 OK 27 97 - 28 - 231=5, 4.7/467=4...(12) H ARG 103 + H GLN 101 OK 26 97 - 27 - 231=4, 4.7/467=4...(8) QE PHE 47 + H LEU 389 OK 16 87 - 19 - 95/3.6=6, 316/4.2=5...(5) QE PHE 47 + H LEU 89 OK 16 87 - 19 - 95/3.6=6, 316/4.1=5...(4) H ILE 100 + H LEU 389 OK 13 86 - 15 - 231=3, 4.0/1677=1...(5) H ILE 100 + H LEU 89 OK 13 86 - 15 - 231=3, 4.0/1677=1...(5) QE PHE 47 - H GLN 401 lone 6 100 - 6 - QE PHE 47 - H GLN 101 lone 6 100 - 6 - H GLU 67 - H LEU 389 lone 6 64 - 9 - 3164/4.2=1, 3.6/2446=1 H GLU 67 - H LEU 89 lone 6 64 - 9 - 3164/4.1=1, 3.6/2446=1 HZ2 TRP 72 - H LEU 389 lone 5 87 - 6 - 402/4.6=1 HZ2 TRP 72 - H LEU 89 lone 5 87 - 6 - 402/4.6=1 HZ2 TRP 72 - H GLN 401 lone 5 100 - 5 - H ARG 103 - H LEU 389 lone 4 82 - 5 - HZ2 TRP 72 - H GLN 101 lone 4 100 - 4 - H ARG 103 - H LEU 89 lone 4 82 - 5 - H GLU 67 - H GLN 401 lone 4 81 - 5 - H GLU 67 - H GLN 101 lone 4 81 - 5 - H TRP 72 - H GLN 401 lone 3 81 - 4 - H TRP 72 - H GLN 101 lone 3 81 - 4 - H TRP 72 - H LEU 389 lone 3 64 - 4 - 8236/4.2=2 H TRP 72 - H LEU 89 lone 3 64 - 4 - 8236/4.1=2 Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 6 out of 20 assignments used, quality = 0.89: HA2 GLY 94 + HE21 GLN 101 OK 36 92 - 39 - 3302/1.7=9, ~3306=7...(9) HA2 GLY 94 + HE21 GLN 401 OK 35 92 - 38 - 3302/1.7=9, ~3306=7...(9) HA3 GLY 94 + HE21 GLN 101 OK 35 90 - 39 - 3306/1.7=8, ~3302=7...(9) HA3 GLY 94 + HE21 GLN 401 OK 34 90 - 37 - 3306/1.7=8, ~3302=7...(9) HA LEU 93 + HE21 GLN 101 OK 22 83 - 26 - 3.6/431=4, 456/1.7=3...(10) HA LEU 93 + HE21 GLN 401 OK 21 83 - 25 - 3.6/431=4, 456/1.7=3...(11) HA VAL 104 - HE21 GLN 401 lone 5 71 - 8 - 3.0/1197=1, 2.3/1200=1 HA VAL 104 - HE21 GLN 101 lone 5 71 - 7 - 3.0/1197=1, 451/4.5=1 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 - 3.7/1199=1 HA LEU 62 - HE21 GLN 101 lone 4 98 - 4 - 3.7/1199=1 HA GLU 113 - HE21 GLN 401 lone 2 68 - 3 - HA GLU 113 - HE21 GLN 101 lone 2 68 - 3 - HA ARG 66 - HE21 GLN 401 lone 1 63 - 2 - HA ARG 66 - HE21 GLN 101 lone 1 63 - 2 - HA LEU 84 - HE21 GLN 401 lone 1 98 - 1 - HA LYS 80 - HE21 GLN 401 lone 1 87 - 1 - HA LEU 84 - HE21 GLN 101 lone 1 98 - 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): 6 out of 20 assignments used, quality = 0.92: HA2 GLY 94 + HE22 GLN 101 OK 40 92 - 44 - 3302=11, 1.8/3306=10...(9) HA2 GLY 94 + HE22 GLN 401 OK 39 92 - 42 - 3302=10, 1.8/3306=10...(9) HA3 GLY 94 + HE22 GLN 101 OK 39 90 - 43 - 1.8/3302=11, 3306=10...(9) HA3 GLY 94 + HE22 GLN 401 OK 38 90 - 42 - 1.8/3302=10, 3306=9...(9) HA LEU 93 + HE22 GLN 101 OK 23 83 - 27 - 4.9/3302=6, 4.9/3306=6...(7) HA LEU 93 + HE22 GLN 401 OK 22 83 - 27 - 4.9/3302=6, 4.9/3306=6...(7) HA LEU 45 - HE22 GLN 401 lone 5 98 - 5 - 3.0/1207=2, ~1199=1 HA LEU 45 - HE22 GLN 101 lone 5 98 - 5 - 3.0/1207=2 HA VAL 104 - HE22 GLN 401 lone 5 71 - 6 - 451/4.6=1 HA VAL 104 - HE22 GLN 101 lone 4 71 - 6 - 451/4.5=1 HA LEU 62 - HE22 GLN 401 lone 4 98 - 4 - 3.7/1207=2 HA LEU 62 - HE22 GLN 101 lone 4 98 - 4 - 3.7/1207=2 HA GLU 113 - HE22 GLN 401 lone 1 68 - 2 - HA GLU 113 - HE22 GLN 101 lone 1 68 - 2 - HA ARG 66 - HE22 GLN 401 lone 1 63 - 2 - HA ARG 66 - HE22 GLN 101 lone 1 63 - 2 - HA LEU 84 - HE22 GLN 401 lone 1 98 - 1 - HA LEU 84 - HE22 GLN 101 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): 4 out of 12 assignments used, quality = 0.92: H GLN 101 + H ALA 102 OK 71 100 - 71 - 4.7=49, 4.0/3533=9...(11) H GLN 101 + H ALA 402 OK 64 100 - 64 - 467=17, 471/3.6=9...(16) H LEU 89 + H ALA 402 OK 13 99 - 13 - 467=3, 4.1/8206=2, 471/3.6=1 H LEU 89 + H ALA 102 OK 12 99 - 12 - 467=3, 4.1/8206=2, 471/3.6=1 H ALA 116 - H ALA 402 lone 10 100 - 10 - 3524/3.6=1, 974/4.6=1...(4) H ALA 116 - H ALA 102 lone 8 100 - 8 - 974/4.4=1, 3524/3.6=1 H LEU 68 - H ALA 402 lone 8 97 - 8 - 974/4.6=1, 1793/2.9=1 H GLN 59 - H ALA 402 lone 7 96 - 7 - H LEU 68 - H ALA 102 lone 7 97 - 7 - 974/4.4=1 H GLN 59 - H ALA 102 lone 6 96 - 6 - H GLY 127 - H ALA 402 lone 2 96 - 2 - H GLY 127 - H ALA 102 lone 1 96 - 1 - Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 4 out of 12 assignments used, quality = 0.89: H ARG 103 + H ALA 102 OK 55 100 - 55 - 4.7=36, 3.6/1210=16...(7) H ILE 100 + H ALA 402 OK 42 100 - 42 - 230=10, 4.5/467=5...(14) H ILE 100 + H ALA 102 OK 38 100 - 38 - 230=9, 4.5/467=6...(11) H ARG 103 + H ALA 402 OK 35 100 - 35 - 230=8, 3.6/1210=5...(11) QE PHE 47 - H ALA 402 lone 6 98 - 6 - QE PHE 47 - H ALA 102 lone 6 98 - 6 - H TRP 72 - H ALA 402 lone 4 93 - 4 - HZ2 TRP 72 - H ALA 402 lone 4 100 - 4 - HZ2 TRP 72 - H ALA 102 lone 4 100 - 4 - H TRP 72 - H ALA 102 lone 3 93 - 4 - H GLU 67 - H ALA 402 lone 3 63 - 5 - H GLU 67 - H ALA 102 lone 3 63 - 4 - Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 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 30 100 - 30 - 3.0/445=11, 2.1/1721=9...(4) HA LEU 87 - H LEU 396 lone 5 100 - 5 - 400/3.5=2, 448/4.4=1 HA LEU 87 - H LEU 96 lone 4 100 - 4 - 400/3.6=2 HA PRO 38 - H LEU 396 lone 1 68 - 2 - HA PRO 38 - H LEU 96 lone 1 68 - 2 - HA GLU 41 - H LEU 396 lone 1 60 - 2 - 5.0/1182=1 HA GLU 41 - H LEU 96 lone 1 60 - 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 - 2.9=100 HA LEU 96 + H LEU 396 OK 72 99 - 73 - 3.7/1189=13, 3.7/1185=11...(20) HA LEU 68 - H LEU 396 OK 13 99 - 13 - 4.0/2509=2, 3.7/1184=1 HA LEU 68 - H LEU 96 OK 13 99 - 13 - 4.0/2509=2, 3.7/1184=2 HA GLU 85 - H LEU 396 lone 7 95 - 8 - 3032/4.1=2 HA GLU 85 - H LEU 96 lone 7 95 - 8 - 3032/3.8=2 HA2 GLY 39 - H LEU 396 lone 6 100 - 6 - 3383/4.8=1 HA ALA 43 - H LEU 396 lone 6 95 - 6 - 1580/4.8=1 HA2 GLY 39 - H LEU 96 lone 6 100 - 6 - 3383/4.8=1 HA ALA 43 - H LEU 96 lone 6 95 - 6 - 1580/4.8=1 HA GLU 114 - H LEU 396 lone 5 65 - 8 - 4.9/1687=1 HA GLU 114 - H LEU 96 lone 5 65 - 8 - 4.9/1687=1 HA ALA 42 - H LEU 396 lone 4 100 - 4 - 1580/4.8=1 HA ALA 42 - H LEU 96 lone 4 100 - 4 - HA GLU 90 - H LEU 396 lone 2 76 - 3 - HA GLU 90 - H LEU 96 lone 2 76 - 3 - Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 6 out of 20 assignments used, quality = 0.92: HA LEU 93 + H LEU 396 OK 39 83 - 47 - 3261/4.8=7, 1864=6...(15) HA LEU 93 + H LEU 96 OK 39 83 - 47 - 3261/4.6=7, 3260/4.6=7...(14) HA2 GLY 94 + H LEU 96 OK 34 92 - 37 - 3.6/445=11, 4.9/1721=10...(8) HA3 GLY 94 + H LEU 96 OK 33 90 - 36 - 3.6/445=11, 4.9/1721=10...(7) HA2 GLY 94 + H LEU 396 OK 32 92 - 35 - 3.6/445=8, 2.9/432=6...(11) HA3 GLY 94 + H LEU 396 OK 31 90 - 34 - 3.6/445=8, 2.9/432=6...(11) HA LEU 62 - H LEU 396 OK 14 98 - 14 - 2.9/186=2, ~3369=1...(4) HA LEU 62 - H LEU 96 OK 14 98 - 14 - 2.9/186=2, ~3369=1...(4) HA VAL 104 - H LEU 396 OK 11 71 - 16 - 2.3/3579=4, 3590/4.8=4...(4) HA VAL 104 - H LEU 96 OK 11 71 - 15 - 2.3/3579=4, 3590/4.6=4...(4) HA ARG 66 - H LEU 396 poor 8 63 - 12 - 2.5/1185=2, 8155/4.8=2 HA GLU 113 - H LEU 396 poor 7 68 - 11 - 8155/4.8=4, 3340/4.1=1 HA GLU 113 - H LEU 96 poor 7 68 - 11 - 8155/4.6=5, 3340/3.8=1 HA ARG 66 - H LEU 96 poor 7 63 - 12 - 8155/4.6=2, 2.5/1185=2 HA LEU 45 - H LEU 396 lone 7 98 - 7 - HA LEU 45 - H LEU 96 lone 6 98 - 6 - HA LYS 80 - H LEU 396 lone 4 87 - 4 - HA LYS 80 - H LEU 96 lone 4 87 - 4 - HA LEU 84 - H LEU 396 lone 2 98 - 2 - HA LEU 84 - H LEU 96 lone 2 98 - 2 - Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.92: HA GLN 101 + H LEU 396 OK 71 100 - 71 - 3331/4.8=15, 3509/4.1=14...(19) HA GLN 101 + H LEU 96 OK 71 100 - 71 - 3331/4.6=16, 3509/3.8=15...(19) 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 83 100 - 83 - 4.7/1189=15, 3414/4.8=14...(19) HA LEU 73 - H LEU 396 OK 27 100 - 27 - 2.9/1188=4, 3342/3.0=3...(9) HA LEU 73 - H LEU 96 OK 26 100 - 26 - 2.9/1188=4, 3342/2.9=3...(9) HD2 ARG 70 - H LEU 396 OK 11 100 - 11 - 3342/3.0=2, 3338/4.1=1...(5) HD2 ARG 70 - H LEU 96 OK 10 100 - 10 - 3342/2.9=2, 3338/3.8=2...(5) QD ARG 103 - H LEU 396 lone 9 97 - 9 - 3327/4.8=1, 3325/4.8=1 QD ARG 103 - H LEU 96 lone 9 97 - 9 - 3327/4.6=1, 3325/4.6=1 HB2 PHE 50 - H LEU 396 poor 8 68 - 11 - 2012/3.5=6 HB2 PHE 50 - H LEU 96 lone 7 68 - 10 - 2012/3.6=4 QD ARG 124 - H LEU 396 lone 6 96 - 7 - QD ARG 124 - H LEU 96 lone 6 96 - 6 - QD ARG 46 - H LEU 396 lone 2 81 - 3 - QD ARG 46 - H LEU 96 lone 2 81 - 3 - 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 59 100 - 59 - 2030=14, 2.5/3452=11...(18) HA PRO 98 + H GLU 399 OK 58 100 - 58 - 4.5/1190=11, 3.6/3444=10...(13) HA ALA 102 - H GLU 399 poor 9 73 - 12 - 3.6/224=2, ~2033=2...(4) HA ALA 102 - H GLU 99 poor 8 73 - 12 - 3.6/224=2, ~2033=2, 1592/4.6=1 HA ARG 103 - H GLU 399 lone 6 68 - 8 - 3.0/224=3 HA ARG 103 - H GLU 99 lone 6 68 - 8 - 3.0/224=3 HA PHE 50 - H GLU 399 lone 5 92 - 5 - 2030=1 HA PHE 50 - H GLU 99 lone 5 92 - 5 - 2030=1 HD2 PRO 112 - H GLU 399 lone 3 76 - 4 - HD2 PRO 112 - H GLU 99 lone 3 76 - 4 - HA ARG 74 - H GLU 399 lone 3 73 - 3 - 2671/4.6=1 HA ARG 74 - H GLU 99 lone 2 73 - 3 - 2671/4.6=1 Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 4 out of 20 assignments used, quality = 0.90: HD3 PRO 98 + H GLU 399 OK 76 100 - 76 - 2.5/1190=28, 1.8/3444=23...(12) HD3 PRO 98 + H GLU 99 OK 31 100 - 32 - 2.5/1190=11, 3445=9...(6) HD2 PRO 97 + H GLU 399 OK 28 83 - 34 - 3.6/1190=23, 3.0/1191=5...(4) HD2 PRO 97 + H GLU 99 OK 14 83 - 17 - 3.6/1190=9, 245/4.6=2 HD3 PRO 58 - H GLU 399 poor 8 76 - 10 - 1081/3.6=3, 2155/4.0=2 HD3 PRO 58 - H GLU 99 poor 8 76 - 10 - 1081/3.6=3, 2155/3.9=2 HD2 PRO 126 - H GLU 399 lone 3 90 - 4 - 3445=1 HD2 PRO 126 - H GLU 99 lone 3 90 - 3 - HD2 PRO 40 - H GLU 399 lone 3 99 - 3 - HA GLU 54 - H GLU 399 lone 3 99 - 3 - HA GLU 54 - H GLU 99 lone 3 99 - 3 - HA GLU 81 - H GLU 399 lone 2 100 - 2 - HA ARG 48 - H GLU 399 lone 2 100 - 2 - HA GLU 81 - H GLU 99 lone 2 100 - 2 - HA ARG 48 - H GLU 99 lone 2 100 - 2 - HD2 PRO 40 - H GLU 99 lone 2 99 - 2 - HA2 GLY 110 - H GLU 399 lone 1 85 - 1 - HA2 GLY 110 - H GLU 99 lone 1 85 - 1 - QA GLY 128 - H GLU 399 lone 1 100 - 1 - QA GLY 128 - H GLU 99 lone 1 100 - 1 - Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 4 out of 12 assignments used, quality = 0.88: H GLN 101 + H GLU 399 OK 60 100 - 61 - 453=21, 4.5/224=11...(14) H GLN 101 + H GLU 99 OK 60 100 - 60 - 453=21, 4.5/224=16...(15) H LEU 89 + H GLU 399 OK 13 93 - 14 - 453=4, 3438/3.6=2...(4) H LEU 89 + H GLU 99 OK 13 93 - 14 - 453=4, 3438/3.6=2...(4) H GLN 59 - H GLU 399 lone 8 100 - 8 - 3438/3.6=3, 4.0/1192=1 H GLN 59 - H GLU 99 lone 8 100 - 8 - 3438/3.6=3, 4.0/1192=1 H ALA 116 - H GLU 399 lone 6 96 - 6 - 3438/3.6=2 H ALA 116 - H GLU 99 lone 6 96 - 6 - 3438/3.6=2 H LEU 68 - H GLU 399 lone 3 85 - 4 - H LEU 68 - H GLU 99 lone 3 85 - 4 - H GLY 127 - H GLU 399 lone 2 100 - 2 - H GLY 127 - H GLU 99 lone 2 100 - 2 - Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 2 out of 12 assignments used, quality = 0.86: H ALA 102 + H GLN 101 OK 68 99 - 68 - 4.7=46, 3533/4.0=9...(10) H ALA 102 + H GLN 401 OK 58 99 - 58 - 457=14, 3.6/471=9...(14) H ALA 102 - H LEU 389 poor 10 85 - 12 - 457=3, 8206/4.2=1, 3.6/471=1 H ALA 102 - H LEU 89 poor 9 85 - 11 - 457=3, 8206/4.1=2, 3.6/471=1 H GLY 106 - H GLN 401 lone 6 78 - 8 - 3525/3.0=2 H GLY 106 - H GLN 101 lone 6 78 - 8 - 3525/3.0=2 H LEU 45 - H LEU 389 lone 4 62 - 6 - 3195/4.8=1 H LEU 45 - H LEU 89 lone 4 62 - 6 - 3195/4.7=1 H GLY 106 - H LEU 89 lone 2 62 - 3 - 8206/4.1=1 H GLY 106 - H LEU 389 lone 2 62 - 3 - 8206/4.2=1 H LEU 45 - H GLN 401 lone 1 78 - 2 - H LEU 45 - H GLN 101 lone 1 78 - 2 - Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 4.85 A): 5 out of 12 assignments used, quality = 0.94: H LEU 96 + H GLN 401 OK 60 100 - 60 - 462/3.0=17, 4.6/1141=9...(15) H LEU 96 + H GLN 101 OK 59 100 - 59 - 462/3.0=17, 4.6/1141=9...(15) QD PHE 92 + H LEU 389 OK 28 77 - 36 - 142/4.5=5, 3200/4.8=5...(9) QD PHE 92 + H LEU 89 OK 28 77 - 36 - 142/4.5=5, 3200/4.7=5...(9) QD PHE 92 + H GLN 401 OK 24 93 - 25 - 1673/4.1=4, 3521/3.0=3...(9) QD PHE 92 - H GLN 101 OK 23 93 - 25 - 1673/4.3=4, 3521/3.0=3...(9) HE22 GLN 59 - H GLN 401 OK 18 87 - 21 - 1.7/165=3, 167=2...(8) HE22 GLN 59 - H GLN 101 OK 17 87 - 20 - 1.7/165=2, 167=2...(7) H LEU 96 - H LEU 89 OK 16 87 - 19 - 4.6/1141=3, 4.6/1140=2...(6) H LEU 96 - H LEU 389 OK 16 87 - 19 - 4.6/1141=3, 4.6/1140=2...(6) HE22 GLN 59 - H LEU 389 OK 15 70 - 21 - 3.5/1129=3, 167=2...(10) HE22 GLN 59 - H LEU 89 OK 14 70 - 20 - 3.5/1129=3, 167=2...(9) Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.53 A): 7 out of 28 assignments used, quality = 0.89: HA PRO 98 + H GLN 401 OK 43 100 - 44 - 3438=10, 3433/3.0=7...(15) HA PRO 98 + H GLN 101 OK 41 100 - 41 - 3438=9, 3433/3.0=7...(13) HA GLU 99 + H GLN 401 OK 30 96 - 32 - 3.0/453=7, 2032=6...(13) HA GLU 99 + H GLN 101 OK 28 96 - 30 - 3.0/453=7, 2032=6...(10) HA ARG 103 + H GLN 401 OK 13 85 - 15 - 3.0/231=3, ~244=2...(4) HA ARG 103 + H GLN 101 OK 12 85 - 14 - 3.0/231=3, ~244=2...(4) HA LEU 86 + H LEU 389 OK 10 51 - 20 - 3.6/366=5, 1886/3.9=3...(7) HA LEU 86 - H LEU 89 poor 10 51 - 19 - 3.6/366=4, 1886/4.0=3...(7) HA PRO 98 - H LEU 389 lone 7 87 - 8 - 3438=2, 3.6/453=1 HA PRO 98 - H LEU 89 lone 7 87 - 8 - 3438=2, 3.6/453=1 HA GLU 99 - H LEU 389 lone 6 80 - 7 - 3.6/231=1, 3.0/453=1 HA GLU 99 - H LEU 89 lone 6 80 - 7 - 3.6/231=1, 3.0/453=1 HA PHE 50 - H GLN 401 lone 4 78 - 5 - 2033/4.6=1 HA PHE 50 - H GLN 101 lone 4 78 - 5 - HA ARG 103 - H LEU 389 lone 3 68 - 4 - HA ARG 103 - H LEU 89 lone 3 68 - 4 - HA LEU 86 - H GLN 401 lone 2 65 - 3 - HA LEU 86 - H GLN 101 lone 2 65 - 3 - HA PHE 50 - H LEU 389 lone 2 62 - 3 - HA PHE 50 - H LEU 89 lone 2 62 - 3 - HA LEU 118 - H LEU 389 lone 2 46 - 4 - HA LEU 118 - H LEU 89 lone 2 46 - 3 - HA GLU 76 - H LEU 389 lone 1 44 - 2 - HA GLU 76 - H LEU 89 lone 1 44 - 2 - HA LEU 118 - H GLN 401 lone 1 60 - 1 - HA LEU 118 - H GLN 101 lone 1 60 - 1 - HA GLU 76 - H GLN 401 lone 1 57 - 1 - HA GLU 76 - H GLN 101 lone 1 57 - 1 - Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 11 out of 44 assignments used, quality = 0.88: HA VAL 104 + H GLN 101 OK 30 87 - 34 - ~3597=6, ~3526=5, ~738=4...(11) HA VAL 104 + H GLN 401 OK 30 87 - 34 - ~3597=6, ~3526=5, ~738=4...(11) HA LEU 62 + H LEU 389 OK 22 87 - 25 - 4.0/1133=4, 3.0/2297=3...(9) HA LEU 62 + H LEU 89 OK 20 87 - 23 - 411/4.6=3, 4.0/1133=3...(7) HA ARG 66 + H LEU 389 OK 14 64 - 22 - 2429/4.2=7, 2446=4...(6) HA ARG 66 + H LEU 89 OK 14 64 - 22 - 2429/4.1=7, 2446=4...(5) HD3 PRO 112 + H LEU 89 OK 12 51 - 24 - 2.3/3811=6, 2.3/3813=5...(7) HA LEU 84 + H LEU 389 OK 12 74 - 17 - 3020/4.7=8, 3020/401=1 HD3 PRO 112 + H LEU 389 OK 12 51 - 24 - 2.3/3811=6, 2.3/3813=4...(7) HA LEU 84 + H LEU 89 OK 12 74 - 16 - 3020/4.7=8, 3020/365=1 HA3 GLY 94 + H GLN 401 OK 11 98 - 11 - 3306/6.3=5, 3307/6.3=2 HA3 GLY 94 - H GLN 101 poor 10 98 - 10 - 3306/6.8=4, 3307/6.8=2 HA GLU 113 - H LEU 89 poor 10 68 - 15 - 3844/4.1=3, 3824=2...(5) HA GLU 113 - H LEU 389 poor 9 68 - 14 - 3844/4.2=2, 3824=2...(4) HA LEU 45 - H LEU 389 poor 9 74 - 12 - 4.0/3198=1, 749/4.8=1...(5) HA LEU 45 - H LEU 89 poor 9 74 - 12 - 4.0/3198=1, 749/4.7=1...(4) HA2 GLY 94 - H GLN 401 lone 7 78 - 9 - 3302/6.3=4, 455/6.3=2 HA LYS 80 - H GLN 401 lone 7 97 - 7 - 4.1/2891=4 HA LYS 80 - H GLN 101 lone 7 97 - 7 - 4.1/2891=4 HA2 GLY 94 - H GLN 101 lone 7 78 - 9 - 3302/6.8=3, 455/6.8=2 HA ARG 66 - H GLN 401 lone 6 81 - 8 - 1616/4.1=1 HA ARG 66 - H GLN 101 lone 6 81 - 8 - 1616/4.3=1 HD3 PRO 112 - H GLN 401 lone 6 65 - 9 - 2.3/3811=1, 1616/4.1=1 HD3 PRO 112 - H GLN 101 lone 6 65 - 9 - 2.3/3811=1, 1616/4.3=1 HA LEU 62 - H GLN 401 lone 6 100 - 6 - HA LEU 62 - H GLN 101 lone 6 100 - 6 - HA GLU 113 - H GLN 101 lone 6 85 - 7 - HA GLU 113 - H GLN 401 lone 6 85 - 7 - HA LEU 93 - H GLN 401 lone 6 65 - 9 - 455/6.3=1, 456/6.3=1 HA LEU 93 - H GLN 101 lone 5 65 - 8 - 455/6.8=1, 456/6.8=1 HA LYS 80 - H LEU 389 lone 5 81 - 6 - 4.1/2891=2 HA LYS 80 - H LEU 89 lone 5 81 - 6 - 4.1/2891=2 HA VAL 104 - H LEU 389 lone 5 70 - 7 - 3587/4.5=2 HA VAL 104 - H LEU 89 lone 5 70 - 7 - 3587/4.5=2 HA3 GLY 94 - H LEU 89 lone 3 83 - 4 - HA3 GLY 94 - H LEU 389 lone 3 83 - 4 - HA LEU 93 - H LEU 389 lone 2 51 - 5 - HA LEU 93 - H LEU 89 lone 2 51 - 5 - HA LEU 84 - H GLN 401 lone 2 90 - 2 - HA LEU 45 - H GLN 401 lone 2 90 - 2 - HA LEU 84 - H GLN 101 lone 2 90 - 2 - HA LEU 45 - H GLN 101 lone 2 90 - 2 - HA2 GLY 94 - H LEU 89 lone 2 62 - 3 - HA2 GLY 94 - H LEU 389 lone 2 62 - 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 - 3.0=100 HA GLN 101 + H GLN 401 OK 71 100 - 71 - 3524=11, 3516/4.0=8...(24) HA GLN 101 - H LEU 389 OK 11 87 - 13 - 3524=2, 3.6/457=1 HA GLN 101 - H LEU 89 OK 11 87 - 13 - 3524=2, 3.6/457=1 Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.11 A): 7 out of 20 assignments used, quality = 0.81: HB2 PHE 92 + H LEU 389 OK 26 100 - 26 - 3168/2.9=8, 3185/4.8=4...(7) HB2 PHE 92 + H LEU 89 OK 26 100 - 26 - 3168/3.0=8, 3185/4.7=4...(7) HA CYS 69 + H LEU 389 OK 24 90 - 27 - 2554/4.2=9, 3.0/1129=7...(5) HA CYS 69 + H LEU 89 OK 24 90 - 27 - 2554/4.1=9, 3.0/1129=7...(5) HD2 ARG 66 + H LEU 389 OK 18 97 - 19 - 3150/4.2=7, 5.5/2446=3...(5) HD2 ARG 66 + H LEU 89 OK 18 97 - 19 - 3150/4.1=7, 5.5/2446=3...(5) HB2 PHE 92 + H GLN 401 OK 10 87 - 12 - ~3521=2, 2.5/468=2...(4) HB2 PHE 92 - H GLN 101 poor 10 87 - 11 - ~3521=2, 2.5/468=2...(4) HE2 LYS 80 - H LEU 389 poor 9 85 - 10 - 3.9/2891=3, 3168/2.9=2 HE2 LYS 80 - H LEU 89 lone 8 85 - 10 - 3.9/2891=3, 3168/3.0=2 HE2 LYS 80 - H GLN 401 lone 6 68 - 9 - 3.9/2891=6 HE2 LYS 80 - H GLN 101 lone 6 68 - 9 - 3.9/2891=6 HD2 ARG 66 - H GLN 401 lone 4 81 - 5 - HD2 ARG 66 - H GLN 101 lone 4 81 - 5 - HA CYS 69 - H GLN 401 lone 3 74 - 4 - HA CYS 69 - H GLN 101 lone 3 74 - 4 - HB2 CYS 49 - H LEU 389 lone 2 85 - 2 - HB2 CYS 49 - H LEU 89 lone 2 85 - 2 - HB2 CYS 49 - H GLN 401 lone 1 68 - 2 - HB2 CYS 49 - H GLN 101 lone 1 68 - 2 - 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, 3.0/3494=8...(13) HA ILE 100 + H GLN 401 OK 50 98 - 51 - 3498=6, 426/4.2=6...(16) HA ILE 100 - H LEU 89 OK 13 83 - 16 - 3.2/1677=3, 3.0/3494=2...(7) HA ILE 100 - H LEU 389 OK 13 83 - 16 - 3.2/1677=3, 3.0/3494=2...(7) HA PHE 92 - H LEU 389 OK 10 83 - 13 - ~2935=3, ~3168=2...(6) HA PHE 92 - H LEU 89 OK 10 83 - 12 - ~2935=3, ~3168=2...(6) HA PRO 112 - H LEU 89 poor 10 62 - 16 - 3.8/3811=3, 3.8/3813=3...(6) HA PRO 112 - H LEU 389 poor 10 62 - 16 - 3.8/3811=3, 3.8/3813=2...(5) HA PHE 92 - H GLN 401 lone 6 98 - 6 - 3.7/468=1 HA PHE 92 - H GLN 101 lone 6 98 - 6 - 3.7/468=1 HD2 PRO 75 - H GLN 401 lone 4 100 - 4 - 426/4.2=1 HA PRO 112 - H GLN 401 lone 4 78 - 5 - HD2 PRO 75 - H GLN 101 lone 4 100 - 4 - HA PRO 112 - H GLN 101 lone 4 78 - 5 - HA GLN 105 - H GLN 401 lone 4 63 - 6 - ~516=3 HA GLN 105 - H GLN 101 lone 4 63 - 6 - ~516=3 HD2 PRO 75 - H LEU 89 lone 2 87 - 2 - HD2 PRO 75 - H LEU 389 lone 2 87 - 2 - HB3 SER 111 - H LEU 389 lone 2 84 - 2 - HB3 SER 111 - H LEU 89 lone 2 84 - 2 - HB3 SER 111 - H GLN 401 lone 2 99 - 2 - HB3 SER 111 - H GLN 101 lone 2 99 - 2 - HA GLN 71 - H GLN 401 lone 1 76 - 1 - HA GLN 71 - H GLN 101 lone 1 76 - 1 - HB3 SER 79 - H GLN 401 lone 1 100 - 1 - QA GLY 121 - H GLN 401 lone 1 71 - 1 - HB3 SER 79 - H GLN 101 lone 1 100 - 1 - QA GLY 121 - H GLN 101 lone 1 71 - 1 - HA GLN 71 - H LEU 389 lone 1 60 - 1 - HA GLN 71 - H LEU 89 lone 1 60 - 1 - HA GLN 105 - H LEU 389 lone 1 49 - 1 - HA GLN 105 - H LEU 89 lone 1 49 - 1 - HB3 SER 79 - H LEU 389 lone 0 86 - 0 - HB3 SER 79 - H LEU 89 lone 0 86 - 0 - HA ARG 46 - H GLN 401 lone 0 81 - 0 - HA ARG 46 - H GLN 101 lone 0 81 - 0 - HA ARG 46 - H LEU 389 lone 0 64 - 0 - HA ARG 46 - H LEU 89 lone 0 64 - 0 - QA GLY 121 - H LEU 389 lone 0 56 - 0 - QA GLY 121 - H LEU 89 lone 0 56 - 0 - Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 4.54 A): 2 out of 2 assignments used, quality = 0.97: HA GLN 101 + HE21 GLN 101 OK 85 100 - 85 - 5.9=45, 4089/3.5=19...(21) HA GLN 101 + HE21 GLN 401 OK 82 100 - 82 - 4089/3.5=16, 477/1.7=16...(24) Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 4 out of 14 assignments used, quality = 0.81: HA PRO 98 + HE21 GLN 401 OK 49 100 - 49 - 3436=15, 478/1.7=11...(10) HA PRO 98 + HE21 GLN 101 OK 44 100 - 44 - 3436=14, 478/1.7=10...(9) HA GLU 99 + HE21 GLN 401 OK 21 96 - 22 - 478/1.7=6, 2032/6.3=5...(5) HA GLU 99 + HE21 GLN 101 OK 18 96 - 19 - 478/1.7=5, 2032/6.8=4...(5) HA ARG 103 - HE21 GLN 401 lone 8 85 - 10 - 478/1.7=2, 4094/3.5=2...(4) HA ARG 103 - HE21 GLN 101 lone 7 85 - 9 - 478/1.7=2, 4094/3.5=2...(4) HA PHE 50 - HE21 GLN 401 lone 4 78 - 4 - HA PHE 50 - HE21 GLN 101 lone 3 78 - 4 - HA GLU 76 - HE21 GLN 401 lone 1 57 - 2 - HA GLU 76 - HE21 GLN 101 lone 1 57 - 2 - HA LEU 86 - HE21 GLN 401 lone 1 65 - 2 - HA LEU 118 - HE21 GLN 401 lone 1 60 - 2 - HA LEU 86 - HE21 GLN 101 lone 1 65 - 2 - HA LEU 118 - HE21 GLN 101 lone 1 60 - 2 - Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A): 2 out of 4 assignments used, quality = 0.97: HA GLN 101 + HE22 GLN 101 OK 86 96 - 90 - 5.9=59, 475/1.7=22...(16) HA GLN 101 + HE22 GLN 401 OK 80 96 - 84 - 475/1.7=21, 4089/3.5=18...(18) HD3 PRO 109 - HE22 GLN 401 lone 2 68 - 2 - HD3 PRO 109 - HE22 GLN 101 lone 2 68 - 2 - Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 4 out of 14 assignments used, quality = 0.76: HA PRO 98 + HE22 GLN 401 OK 41 100 - 41 - 3436/1.7=14, 3433/5.7=7...(10) HA PRO 98 + HE22 GLN 101 OK 36 100 - 36 - 3436/1.7=13, 3433/5.9=7...(9) HA GLU 99 + HE22 GLN 401 OK 21 96 - 22 - 476/1.7=5, 2032/6.3=5...(6) HA GLU 99 + HE22 GLN 101 OK 18 96 - 19 - 476/1.7=5, 2032/6.8=4...(5) HA ARG 103 - HE22 GLN 401 lone 7 85 - 9 - 476/1.7=2, 4094/3.5=2...(4) HA ARG 103 - HE22 GLN 101 lone 7 85 - 8 - 476/1.7=2, 4094/3.5=2 HA PHE 50 - HE22 GLN 401 lone 4 78 - 5 - HA PHE 50 - HE22 GLN 101 lone 3 78 - 4 - HA LEU 118 - HE22 GLN 401 lone 1 60 - 2 - HA LEU 118 - HE22 GLN 101 lone 1 60 - 2 - HA GLU 76 - HE22 GLN 401 lone 1 57 - 2 - HA LEU 86 - HE22 GLN 401 lone 1 65 - 2 - HA GLU 76 - HE22 GLN 101 lone 1 57 - 2 - HA LEU 86 - HE22 GLN 101 lone 1 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 31 100 - 31 - 480=11, 1194/3.5=3...(12) H ALA 95 - HE22 GLN 101 OK 13 97 - 13 - 3.6/3302=3, 3.6/3306=3...(5) H ALA 95 - HE22 GLN 401 OK 12 97 - 13 - 3.6/3302=3, 3.6/3306=3...(5) HE21 GLN 59 - HE22 GLN 401 lone 3 99 - 3 - HE21 GLN 59 - HE22 GLN 101 lone 2 99 - 2 - H LEU 122 - HE22 GLN 401 lone 1 81 - 1 - H GLY 57 - HE22 GLN 401 lone 1 99 - 1 - H LEU 122 - HE22 GLN 101 lone 1 81 - 1 - H GLY 57 - HE22 GLN 101 lone 1 99 - 1 - HE21 GLN 64 - HE22 GLN 401 lone 0 63 - 1 - HE21 GLN 64 - HE22 GLN 101 lone 0 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 30 100 - 30 - 479=9, 3.5/1194=3...(12) HE22 GLN 105 - HE21 GLN 401 lone 3 81 - 4 - HE22 GLN 105 - HE21 GLN 101 lone 3 81 - 4 - HE22 GLN 71 - HE21 GLN 401 lone 0 99 - 0 - HE22 GLN 71 - HE21 GLN 101 lone 0 99 - 0 - Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 4.66 A): 2 out of 12 assignments used, quality = 0.93: H GLN 101 + HE21 GLN 101 OK 76 100 - 76 - 6.8=33, 3.0/475=17...(16) H GLN 101 + HE21 GLN 401 OK 72 100 - 73 - 3.0/475=17, ~477=10...(18) H GLN 59 - HE21 GLN 401 OK 26 96 - 27 - 5.0/1195=9, 163=4...(7) H GLN 59 - HE21 GLN 101 OK 24 96 - 25 - 5.0/1195=8, 163=4...(7) H ALA 116 - HE21 GLN 401 OK 24 100 - 24 - 3.7/1199=4, 2.9/1658=4...(8) H ALA 116 - HE21 GLN 101 OK 23 100 - 23 - 3.7/1199=4, 2.9/1658=3...(8) H LEU 89 - HE21 GLN 401 OK 15 99 - 15 - 4105/3.5=2, 4109/3.5=2...(6) H LEU 89 - HE21 GLN 101 OK 13 99 - 13 - 4105/3.5=1, 482/1.7=1...(6) H LEU 68 - HE21 GLN 401 OK 11 97 - 12 - 974/4.6=2, 4105/3.5=2...(5) H LEU 68 - HE21 GLN 101 OK 11 97 - 11 - 974/4.5=2, 4105/3.5=1...(5) H GLY 127 - HE21 GLN 401 lone 3 96 - 3 - H GLY 127 - HE21 GLN 101 lone 3 96 - 3 - Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.41 A): 2 out of 12 assignments used, quality = 0.97: H GLN 101 + HE22 GLN 101 OK 86 100 - 86 - 6.8=51, 3.0/477=20...(15) H GLN 101 + HE22 GLN 401 OK 80 100 - 81 - 3.0/477=18, ~475=15...(17) H ALA 116 - HE22 GLN 401 OK 28 100 - 28 - 3.7/1207=7, 481/1.7=4...(8) H ALA 116 - HE22 GLN 101 OK 26 100 - 26 - 3.7/1207=7, 481/1.7=4...(8) H GLN 59 - HE22 GLN 401 OK 16 96 - 16 - 163/1.7=4, 4105/3.5=2...(5) H LEU 89 - HE22 GLN 401 OK 16 99 - 16 - 481/1.7=2, 4105/3.5=2...(7) H GLN 59 - HE22 GLN 101 OK 14 96 - 15 - 163/1.7=4, 4109/3.5=2...(5) H LEU 89 - HE22 GLN 101 OK 14 99 - 14 - 481/1.7=2, 4105/3.5=2...(7) H LEU 68 - HE22 GLN 401 OK 13 97 - 14 - 974/4.6=2, 4105/3.5=2...(6) H LEU 68 - HE22 GLN 101 OK 12 97 - 12 - 974/4.5=2, 4105/3.5=2...(5) H GLY 127 - HE22 GLN 401 lone 4 96 - 4 - H GLY 127 - HE22 GLN 101 lone 3 96 - 3 - Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 4 assignments used, low quality = 0.13: HA PRO 97 - H ALA 402 OK 13 68 - 19 - 4.5/3437=8, 3518/4.9=7...(4) HA PRO 97 - H ALA 102 poor 8 68 - 12 - 4.5/3437=7 HA HIS 51 - H ALA 402 lone 2 92 - 2 - HA HIS 51 - H ALA 102 lone 2 92 - 2 - Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 1 out of 14 assignments used, quality = 0.98: HA ALA 102 + H ALA 102 OK 98 98 - 100 - 3.0=100 HA ALA 102 - H ALA 402 OK 32 98 - 33 - 2.1/1210=8, 1593=7...(12) HA PRO 98 - H ALA 402 OK 23 83 - 28 - 4.5/483=6, 3437=5...(8) HA PRO 98 - H ALA 102 OK 19 83 - 23 - 3437=5, 3433/3.6=4...(6) HA GLU 99 - H ALA 402 OK 18 97 - 19 - 3.6/458=4, 2033=4...(5) HA GLU 99 - H ALA 102 OK 16 97 - 16 - 3.6/230=4, 2033=4...(4) HA PHE 50 - H ALA 402 lone 6 100 - 6 - 2033=2, 5.6/78=1 HA PHE 50 - H ALA 102 lone 6 100 - 6 - 2033=2, 5.6/78=1 HA ARG 74 - H ALA 402 lone 5 98 - 5 - 2670=1 HA ARG 74 - H ALA 102 lone 5 98 - 5 - 2670=1 HD2 PRO 112 - H ALA 402 lone 3 99 - 3 - HD2 PRO 112 - H ALA 102 lone 3 99 - 3 - 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 68 96 - 71 - 3525=13, 3.0/467=12...(16) HD3 PRO 109 - H ALA 402 OK 13 68 - 19 - ~1590=9, ~3679=4...(4) HD3 PRO 109 - H ALA 102 OK 13 68 - 19 - ~1590=8, ~3679=3...(4) Peak 486 from n15no.peaks (7.37, 7.97, 117.89 ppm; 3.12 A): 5 out of 24 assignments used, quality = 0.82: H ARG 103 + H VAL 104 OK 53 97 - 54 - 4.6=32, 3.8/3569=6...(12) H ARG 103 + H VAL 404 OK 30 97 - 32 - 226=3, 3.0/739=3...(14) H ILE 100 + H VAL 104 OK 23 100 - 23 - 3.0/737=3, 4.0/1676=2...(9) H ILE 100 + H VAL 404 OK 23 100 - 23 - 3.0/737=3, 4.0/1676=2...(9) QE PHE 47 + H VAL 404 OK 10 100 - 10 - 495/4.7=1, 2.2/97=1, 98=1 QE PHE 47 - H VAL 104 lone 10 100 - 10 - 495/4.7=1, 2.2/97=1, 98=1 HZ2 TRP 72 - H VAL 404 lone 4 100 - 4 - HZ2 TRP 72 - H VAL 104 lone 4 100 - 4 - H ILE 100 - H GLU 341 lone 4 84 - 4 - H TRP 72 - H VAL 404 lone 4 81 - 4 - H TRP 72 - H VAL 104 lone 4 81 - 4 - H ILE 100 - H GLU 41 lone 4 84 - 4 - H GLU 67 - H VAL 104 lone 3 81 - 3 - H GLU 67 - H VAL 404 lone 3 81 - 3 - H ARG 103 - H GLU 341 lone 2 80 - 2 - H ARG 103 - H GLU 41 lone 2 80 - 2 - HZ2 TRP 72 - H GLU 341 lone 1 85 - 1 - HZ2 TRP 72 - H GLU 41 lone 1 85 - 1 - QE PHE 47 - H GLU 41 lone 1 85 - 1 - QE PHE 47 - H GLU 341 lone 1 85 - 1 - H TRP 72 - H GLU 341 lone 1 62 - 1 - H TRP 72 - H GLU 41 lone 1 62 - 1 - H GLU 67 - H GLU 341 lone 0 62 - 1 - H GLU 67 - H GLU 41 lone 0 62 - 1 - Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 6 out of 6 assignments used, quality = 0.91: H GLN 107 + H ARG 108 OK 69 100 - 69 - 4.6=53, 1233/4.0=13...(7) H GLN 107 + H ARG 408 OK 44 100 - 44 - 491=17, 529/4.8=6...(10) HE21 GLN 107 + H ARG 408 OK 19 73 - 26 - 2.3/1245=5, 508/3.6=4...(10) H SER 111 + H ARG 408 OK 15 99 - 15 - 554/2.9=3, 3707/4.8=2...(6) H SER 111 + H ARG 108 OK 14 99 - 15 - 554/2.9=3, 3707/4.8=2...(6) HE21 GLN 107 + H ARG 108 OK 13 73 - 17 - 6.6/491=5, 508/3.6=5...(6) Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 4 out of 24 assignments used, quality = 0.82: HA VAL 104 + HE22 GLN 107 OK 49 100 - 49 - 3588/2.3=11, 3573/1.7=11...(10) HA VAL 104 + HE22 GLN 407 OK 49 100 - 49 - 3588/2.3=11, 3573/1.7=11...(10) HD2 PRO 126 + HE22 GLN 107 OK 16 81 - 20 - 3.0/1241=6, ~1237=5...(5) HD2 PRO 126 + HE22 GLN 407 OK 16 81 - 20 - 3.0/1241=6, ~1237=5...(6) HD2 PRO 97 - HE22 GLN 107 poor 9 89 - 10 - ~505=3, 489/1.7=2, 4.7/1244=1 HD2 PRO 97 - HE22 GLN 407 lone 9 89 - 10 - ~505=2, 489/1.7=2, 4.7/1244=1 HD3 PRO 112 - HE22 GLN 107 lone 7 100 - 7 - 489/1.7=1, 3758/3.8=1 HD3 PRO 112 - HE22 GLN 407 lone 7 100 - 7 - 489/1.7=1, 3758/3.9=1 HD3 PRO 58 - HE22 GLN 107 lone 4 93 - 4 - HD3 PRO 58 - HE22 GLN 407 lone 4 93 - 4 - HA GLU 113 - HE22 GLN 107 lone 4 100 - 4 - HA GLU 113 - HE22 GLN 407 lone 4 100 - 4 - HA ARG 66 - HE22 GLN 107 lone 3 100 - 3 - HA ARG 66 - HE22 GLN 407 lone 3 100 - 3 - HA LEU 62 - HE22 GLN 107 lone 2 83 - 3 - HA LEU 62 - HE22 GLN 407 lone 2 83 - 2 - HA2 GLY 110 - HE22 GLN 107 lone 2 87 - 2 - HA2 GLY 110 - HE22 GLN 407 lone 2 87 - 2 - HA3 GLY 94 - HE22 GLN 107 lone 1 95 - 1 - HA3 GLY 94 - HE22 GLN 407 lone 1 95 - 1 - HA LYS 80 - HE22 GLN 107 lone 1 97 - 1 - HA LYS 80 - HE22 GLN 407 lone 1 97 - 1 - 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): 4 out of 22 assignments used, quality = 0.79: HA VAL 104 + HE21 GLN 107 OK 48 100 - 48 - 3573=13, 3588/2.3=11...(9) HA VAL 104 + HE21 GLN 407 OK 47 100 - 48 - 3573=13, 3588/2.3=11...(9) HD2 PRO 126 + HE21 GLN 107 OK 12 63 - 19 - 3.0/1237=7, ~1241=4...(5) HD2 PRO 126 + HE21 GLN 407 OK 12 63 - 19 - 3.0/1237=7, ~1241=4...(5) HD2 PRO 97 - HE21 GLN 107 lone 7 73 - 9 - 1.8/505=3, 488/1.7=2, 4.7/1240=1 HD2 PRO 97 - HE21 GLN 407 lone 7 73 - 9 - 1.8/505=3, 488/1.7=2, 4.7/1240=1 HD3 PRO 112 - HE21 GLN 107 lone 6 96 - 6 - 488/1.7=1, 3758/3.8=1 HD3 PRO 112 - HE21 GLN 407 lone 6 96 - 6 - 488/1.7=1, 3758/3.9=1 HA GLU 113 - HE21 GLN 107 lone 3 100 - 3 - HA GLU 113 - HE21 GLN 407 lone 3 100 - 3 - HD3 PRO 58 - HE21 GLN 107 lone 3 81 - 4 - HD3 PRO 58 - HE21 GLN 407 lone 3 81 - 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 110 - HE21 GLN 107 lone 2 71 - 2 - HA2 GLY 110 - HE21 GLN 407 lone 1 71 - 2 - HA3 GLY 94 - HE21 GLN 107 lone 1 99 - 1 - HA3 GLY 94 - HE21 GLN 407 lone 1 99 - 1 - HA LYS 80 - HE21 GLN 407 lone 1 100 - 1 - HA LYS 80 - HE21 GLN 107 lone 1 100 - 1 - Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 2 out of 6 assignments used, quality = 0.69: H GLY 106 + H GLN 107 OK 63 99 - 64 - 4.7=59, 4.7/509=6, 3.6/527=3 H GLY 106 + H GLN 407 OK 17 99 - 18 - 2.5/3611=5, 4.7/509=5...(5) H ALA 102 - H GLN 107 lone 4 99 - 4 - 3.0/526=2 H ALA 102 - H GLN 407 lone 4 99 - 4 - 3.0/526=2 H LEU 84 - H GLN 407 lone 1 65 - 1 - H LEU 84 - H GLN 107 lone 1 65 - 1 - Peak 491 from n15no.peaks (8.02, 7.46, 118.05 ppm; 3.50 A): 2 out of 10 assignments used, quality = 0.75: H ARG 108 + H GLN 107 OK 60 99 - 60 - 4.6=43, 4.0/1233=11...(7) H ARG 108 + H GLN 407 OK 36 99 - 37 - 487=10, 4.8/529=5...(9) H ARG 78 - H GLN 407 lone 2 100 - 2 - H ARG 78 - H GLN 107 lone 2 100 - 2 - H ARG 124 - H GLN 407 lone 2 81 - 2 - H ARG 124 - H GLN 107 lone 2 81 - 2 - H CYS 49 - H GLN 107 lone 2 100 - 2 - H CYS 49 - H GLN 407 lone 2 100 - 2 - H LEU 84 - H GLN 407 lone 1 71 - 1 - H LEU 84 - H GLN 107 lone 1 71 - 1 - Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 1 out of 6 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 - 100 - 4.7=100 H GLN 107 - H GLY 406 OK 29 100 - 29 - 490=10, 509/4.6=7...(5) HE21 GLN 107 - H GLY 106 OK 16 73 - 22 - 6.6/490=12, 3611/2.5=5...(4) HE21 GLN 107 - H GLY 406 poor 10 73 - 14 - 3611/2.5=5, 6.6/490=3...(4) H SER 111 - H GLY 406 lone 9 99 - 9 - 4.8/522=2, 4.8/524=2, 3611/2.5=1 H SER 111 - H GLY 106 lone 9 99 - 9 - 4.8/522=2, 4.8/524=2, 3611/2.5=1 Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 2 out of 8 assignments used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 - 100 - 4.7=100 H GLN 105 + H GLY 406 OK 46 99 - 47 - 3602/3.6=10, 3603/4.0=10...(11) H GLU 60 - H GLY 406 OK 14 99 - 14 - 3602/3.6=3, 509/4.7=2...(5) H GLU 60 - H GLY 106 OK 14 99 - 13 - 3602/3.6=2, 509/4.7=2...(5) H CYS 69 - H GLY 406 lone 8 100 - 8 - 3605/4.5=2, 3603/4.0=2 H CYS 69 - H GLY 106 lone 8 100 - 8 - 3605/4.7=2, 3603/3.7=2 H GLY 39 - H GLY 406 lone 5 99 - 5 - H GLY 39 - H GLY 106 lone 5 99 - 5 - Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 2 out of 12 assignments used, quality = 0.73: H VAL 104 + H GLN 105 OK 53 100 - 53 - 4.7=31, 2.8/1219=11...(9) H VAL 104 + H GLN 405 OK 44 100 - 44 - 637=15, 2.8/1219=6...(12) H ARG 70 - H GLN 405 lone 9 98 - 9 - 194=2 H ARG 70 - H GLN 105 lone 9 98 - 9 - 194=2 H GLY 121 - H GLN 405 lone 6 100 - 6 - 3582/3.7=1 H GLY 121 - H GLN 105 lone 5 100 - 5 - H LEU 73 - H GLN 405 lone 4 81 - 4 - 4.0/1220=1 H LEU 73 - H GLN 105 lone 4 81 - 4 - 4.0/1220=1 H GLU 41 - H GLN 405 lone 3 99 - 3 - 637=1 H GLU 41 - H GLN 105 lone 3 99 - 3 - 637=1 H ALA 115 - H GLN 105 lone 3 73 - 4 - H ALA 115 - H GLN 405 lone 3 73 - 4 - Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.09 A): 6 out of 14 assignments used, quality = 0.80: H ARG 103 + H GLN 405 OK 33 87 - 38 - 3.6/1218=9, 3.6/1594=8...(8) H ARG 103 + H GLN 105 OK 32 87 - 37 - 4.6/637=9, 3.6/1218=9...(7) QE PHE 47 + H GLN 405 OK 19 99 - 19 - 91=4, 2.2/86=3...(6) QE PHE 47 + H GLN 105 OK 18 99 - 18 - 91=4, 2.2/86=3...(6) H ILE 100 + H GLN 405 OK 18 95 - 19 - 3583/3.7=3, 3572/3.6=3...(6) H ILE 100 + H GLN 105 OK 18 95 - 19 - 3583/3.5=3, 3572/3.6=3...(6) H GLU 67 - H GLN 105 lone 7 95 - 7 - H GLU 67 - H GLN 405 lone 7 95 - 7 - HZ2 TRP 72 - H GLN 405 lone 4 97 - 4 - HZ2 TRP 72 - H GLN 105 lone 4 97 - 4 - H TRP 72 - H GLN 405 lone 2 60 - 4 - H TRP 72 - H GLN 105 lone 2 60 - 4 - HH2 TRP 72 - H GLN 405 lone 1 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): 2 out of 14 assignments used, quality = 0.78: HA ALA 102 + HE21 GLN 405 OK 53 100 - 54 - 1591=18, 2.1/1223=14...(9) HA ALA 102 + HE21 GLN 105 OK 53 100 - 53 - 1591=18, 2.1/1223=14...(9) HD2 PRO 112 - HE21 GLN 405 lone 8 100 - 8 - 497/1.7=2, 3.6/517=1...(4) HD2 PRO 112 - HE21 GLN 105 lone 8 100 - 8 - 497/1.7=2, 3.6/517=1...(4) HA PRO 98 - HE21 GLN 405 poor 8 63 - 12 - 497/1.7=2, 2.3/1221=2...(6) HA PRO 98 - HE21 GLN 105 poor 8 63 - 12 - 497/1.7=2, 2.3/1221=2...(6) HA ARG 74 - HE21 GLN 405 lone 4 100 - 4 - HA ARG 74 - HE21 GLN 105 lone 4 100 - 4 - HA GLU 99 - HE21 GLN 405 lone 3 87 - 4 - HA GLU 99 - HE21 GLN 105 lone 3 87 - 4 - HA PHE 50 - HE21 GLN 405 lone 2 99 - 2 - HA PHE 50 - HE21 GLN 105 lone 2 99 - 2 - HA GLN 64 - HE21 GLN 105 lone 1 95 - 2 - HA GLN 64 - HE21 GLN 405 lone 1 95 - 2 - Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.03 A): 4 out of 14 assignments used, quality = 0.76: HA ALA 102 + HE22 GLN 405 OK 46 98 - 47 - 1591/1.7=16, ~1223=12...(9) HA ALA 102 + HE22 GLN 105 OK 46 98 - 47 - 1591/1.7=16, ~1223=12...(9) HA PRO 98 + HE22 GLN 405 OK 10 83 - 13 - 496/1.7=2, 513/6.7=2...(6) HA PRO 98 + HE22 GLN 105 OK 10 83 - 12 - 496/1.7=2, 513/6.6=2...(6) HD2 PRO 112 - HE22 GLN 405 lone 9 99 - 9 - 496/1.7=2, 513/6.7=1, 3.6/520=1 HD2 PRO 112 - HE22 GLN 105 lone 8 99 - 8 - 496/1.7=2, 513/6.6=1, 3.6/520=1 HA GLU 99 - HE22 GLN 405 lone 4 97 - 4 - HA GLU 99 - HE22 GLN 105 lone 4 97 - 4 - HA ARG 74 - HE22 GLN 405 lone 4 98 - 4 - 496/1.7=1 HA ARG 74 - HE22 GLN 105 lone 4 98 - 4 - 496/1.7=1 HA PHE 50 - HE22 GLN 405 lone 3 100 - 3 - HA PHE 50 - HE22 GLN 105 lone 3 100 - 3 - HA GLN 64 - HE22 GLN 105 lone 1 81 - 2 - HA GLN 64 - HE22 GLN 405 lone 1 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 - 2.9=100 HA GLN 107 - H ARG 408 OK 36 95 - 38 - 3.0/491=11, 1424/4.5=5...(14) HA ARG 108 - H ARG 408 OK 34 71 - 48 - 3.8/501=6, 3661=4...(21) HA PRO 75 - H ARG 408 OK 20 98 - 21 - 3.6/500=6, 4.8/499=5...(5) HA PRO 75 - H ARG 108 OK 20 98 - 20 - 3.6/500=5, 4.8/499=5...(5) HA ARG 123 - H ARG 408 poor 10 93 - 10 - 4047=3, 3.0/609=1 HA ARG 123 - H ARG 108 lone 9 93 - 10 - 4047=3, 3.0/609=1 HA ALA 61 - H ARG 408 lone 4 73 - 6 - HA ALA 61 - H ARG 108 lone 4 73 - 6 - HA ARG 124 - H ARG 408 lone 3 68 - 4 - HA ARG 124 - H ARG 108 lone 3 68 - 4 - Peak 499 from n15no.peaks (4.14, 8.02, 116.42 ppm; 3.42 A): 6 out of 14 assignments used, quality = 0.75: HA ARG 74 + H ARG 408 OK 36 98 - 37 - 3.4/1250=8, 3.0/1248=5...(12) HA ARG 74 + H ARG 108 OK 35 98 - 36 - 3.4/1250=8, 3.0/1248=5...(12) HD2 PRO 112 + H ARG 408 OK 14 99 - 14 - 3679/4.8=2, 526/4.6=2...(6) HD2 PRO 112 + H ARG 108 OK 14 99 - 14 - 3679/4.8=2, 526/4.6=2...(6) HA ALA 102 + H ARG 408 OK 11 98 - 11 - 1590/4.8=5, 3673/4.8=2 HA ALA 102 + H ARG 108 OK 10 98 - 10 - 1590/4.8=5, 3673/4.8=2 HA PHE 50 - H ARG 408 lone 3 100 - 3 - HA PHE 50 - H ARG 108 lone 3 100 - 3 - HA PRO 98 - H ARG 408 lone 3 83 - 3 - 3433/4.8=1 HA PRO 98 - H ARG 108 lone 2 83 - 3 - 3433/4.8=1 HA GLU 99 - H ARG 408 lone 2 97 - 2 - HA GLU 99 - H ARG 108 lone 2 97 - 2 - HA GLN 64 - H ARG 108 lone 2 81 - 3 - HA GLN 64 - H ARG 408 lone 2 81 - 2 - Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 6 out of 24 assignments used, quality = 0.86: HD2 PRO 75 + H ARG 408 OK 52 95 - 56 - 4.8/1250=8, 3.8/499=8...(16) HD2 PRO 75 + H ARG 108 OK 51 95 - 54 - 4.8/1250=8, 3.8/499=8...(16) HB3 SER 111 + H ARG 408 OK 14 99 - 14 - 3.8/487=2, 4.9/499=2...(7) HB3 SER 111 + H ARG 108 OK 13 99 - 13 - 3.8/487=2, 4.9/499=2...(5) HA PRO 112 + H ARG 408 OK 11 99 - 11 - 3.6/499=3, 2.3/1248=2 HA PRO 112 + H ARG 108 OK 11 99 - 11 - 3.6/499=3, 2.3/1248=2 HA GLN 71 - H ARG 408 lone 7 99 - 7 - 1348/4.5=1, 3.9/1245=1 HA GLN 71 - H ARG 108 lone 6 99 - 6 - 1348/4.3=1, 3.9/1245=1 HA ILE 100 - H ARG 408 lone 6 73 - 8 - 3638/5.7=2, 3632/4.2=1...(4) HA ILE 100 - H ARG 108 lone 6 73 - 8 - 3632/4.2=1, 3638/6.2=1...(4) HA GLN 105 - H ARG 108 lone 4 95 - 5 - 527/4.6=2 QA GLY 121 - H ARG 408 lone 4 97 - 4 - HA GLN 105 - H ARG 408 lone 4 95 - 4 - 527/4.6=1 QA GLY 121 - H ARG 108 lone 4 97 - 4 - HB3 SER 79 - H ARG 108 lone 3 97 - 3 - 3.6/321=1 HB3 SER 79 - H ARG 408 lone 3 97 - 3 - 3.6/321=1 HA PHE 92 - H ARG 408 lone 3 99 - 3 - HA PHE 92 - H ARG 108 lone 3 99 - 3 - HA ARG 46 - H ARG 408 lone 2 99 - 2 - HA ARG 46 - H ARG 108 lone 2 99 - 2 - QA GLY 127 - H ARG 408 lone 2 85 - 2 - 4.5/1246=1 QA GLY 127 - H ARG 108 lone 2 85 - 2 - 4.5/1246=1 HA GLN 91 - H ARG 408 lone 1 89 - 2 - HA GLN 91 - H ARG 108 lone 1 89 - 1 - Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 2 out of 6 assignments used, quality = 0.60: HD2 PRO 109 + H ARG 108 OK 47 78 - 60 - 4.8=54, 2.3/1247=3...(5) HD2 PRO 109 + H ARG 408 OK 24 78 - 31 - 3677/4.8=6, 1.8/3709=5...(9) HA ARG 70 - H ARG 408 poor 8 76 - 11 - 3616/3.9=2, 213/4.2=1 HA ARG 70 - H ARG 108 poor 8 76 - 10 - 3616/4.0=2, 213/4.2=1 HA MET 83 - H ARG 408 lone 5 76 - 6 - HA MET 83 - H ARG 108 lone 5 76 - 6 - Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 6 out of 10 assignments used, quality = 0.94: QD ARG 74 + H ARG 408 OK 55 99 - 56 - 2.1/1250=17, 2669=12...(10) QD ARG 74 + H ARG 108 OK 54 99 - 55 - 2.1/1250=17, 2669=11...(10) HD3 PRO 75 + H ARG 408 OK 40 71 - 57 - 1.8/500=11, 4.8/1250=11...(13) HD3 PRO 75 + H ARG 108 OK 40 71 - 56 - 1.8/500=11, 4.8/1250=11...(13) HD2 ARG 70 + H ARG 408 OK 13 71 - 18 - ~1273=3, 5.2/501=2...(8) HD2 ARG 70 + H ARG 108 OK 12 71 - 18 - ~1273=3, 5.2/501=2...(8) HD2 ARG 44 - H ARG 408 lone 5 83 - 6 - ~3665=2 HD2 ARG 44 - H ARG 108 lone 5 83 - 6 - ~3665=2 QD ARG 124 - H ARG 408 lone 4 87 - 4 - QD ARG 124 - H ARG 108 lone 4 87 - 4 - Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 8 out of 24 assignments used, quality = 0.86: QA GLY 106 + HE22 GLN 107 OK 33 100 - 33 - ~1232=11, 4.4/504=9...(5) HA GLN 82 + HE22 GLN 407 OK 32 100 - 32 - 3192=5, 506/1.7=4...(11) HA GLN 82 + HE22 GLN 107 OK 32 100 - 32 - 3192=5, 506/1.7=4...(11) QA GLY 106 + HE22 GLN 407 OK 27 100 - 28 - ~1232=7, 4.4/504=6...(6) HA GLN 105 + HE22 GLN 107 OK 12 73 - 17 - 3.0/512=9, 506/1.7=3...(4) HA GLN 71 + HE22 GLN 407 OK 12 60 - 20 - ~3626=9, 506/1.7=3...(6) HA GLN 71 + HE22 GLN 107 OK 12 60 - 20 - ~3626=9, 506/1.7=3...(6) HA GLN 105 + HE22 GLN 407 OK 11 73 - 16 - 3.0/512=9, 506/1.7=3, 4.7/3579=2 HA GLN 59 - HE22 GLN 107 lone 10 99 - 10 - 3.6/512=3, 3.8/2217=1 HA GLN 59 - HE22 GLN 407 lone 9 99 - 9 - 3.6/512=2 QA GLY 127 - HE22 GLN 107 lone 8 87 - 10 - 4.5/1241=5, 4.5/1243=2 QA GLY 127 - HE22 GLN 407 lone 8 87 - 10 - 4.5/1241=5, 4.5/1243=2 HA ALA 115 - HE22 GLN 407 lone 5 95 - 5 - HA ALA 115 - HE22 GLN 107 lone 5 95 - 5 - HA ALA 116 - HE22 GLN 407 lone 3 71 - 4 - HA ALA 116 - HE22 GLN 107 lone 3 71 - 4 - HA LEU 89 - HE22 GLN 407 lone 2 93 - 2 - HA LEU 89 - HE22 GLN 107 lone 2 93 - 2 - HA GLN 91 - HE22 GLN 407 lone 2 83 - 2 - HA GLN 91 - HE22 GLN 107 lone 2 83 - 2 - QA GLY 121 - HE22 GLN 107 lone 1 65 - 2 - QA GLY 121 - HE22 GLN 407 lone 1 65 - 2 - QD PRO 38 - HE22 GLN 107 lone 1 78 - 1 - QD PRO 38 - HE22 GLN 407 lone 1 78 - 1 - Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 4 out of 14 assignments used, quality = 0.94: HA GLN 107 + HE22 GLN 107 OK 79 99 - 80 - 5.7=69, 508/1.7=15...(6) HA GLN 107 + HE22 GLN 407 OK 58 99 - 59 - 508/1.7=13, 1424/2.3=11...(12) HA ARG 108 + HE22 GLN 407 OK 21 87 - 24 - 508/1.7=5, 1424/2.3=5...(6) HA ARG 108 + HE22 GLN 107 OK 18 87 - 20 - 468/3.8=8, 508/1.7=5...(5) HA PRO 75 - HE22 GLN 107 lone 5 90 - 6 - 508/1.7=1 HA PRO 75 - HE22 GLN 407 lone 5 90 - 6 - 508/1.7=1 HA ARG 123 - HE22 GLN 407 lone 5 99 - 5 - 508/1.7=1 HA ARG 123 - HE22 GLN 107 lone 5 99 - 5 - 508/1.7=1 HA ALA 61 - HE22 GLN 107 lone 4 89 - 4 - HA ALA 61 - HE22 GLN 407 lone 4 89 - 4 - HB2 SER 111 - HE22 GLN 107 lone 3 73 - 5 - HB2 SER 111 - HE22 GLN 407 lone 3 73 - 5 - HA LEU 122 - HE22 GLN 407 lone 1 76 - 2 - HA LEU 122 - HE22 GLN 107 lone 1 76 - 2 - Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 12 assignments used, low quality = 0.29: QD ARG 74 - HE21 GLN 407 OK 16 90 - 17 - 2658/3.9=6, 2.1/2674=5 QD ARG 74 - HE21 GLN 107 OK 15 90 - 17 - 2658/3.8=6, 2.1/2674=5 HD3 PRO 97 - HE21 GLN 107 poor 8 71 - 11 - 1.8/489=2, ~488=2...(4) HD3 PRO 97 - HE21 GLN 407 poor 8 71 - 11 - 1.8/489=2, ~488=2...(4) HA LEU 73 - HE21 GLN 107 lone 5 73 - 6 - ~3619=2, 530/6.6=2 HA LEU 73 - HE21 GLN 407 lone 5 73 - 6 - ~3619=2, 530/6.8=2 HD2 ARG 70 - HE21 GLN 107 lone 4 89 - 5 - 530/6.6=2 HD2 ARG 70 - HE21 GLN 407 lone 4 89 - 5 - 530/6.8=2 QD ARG 124 - HE21 GLN 107 lone 2 97 - 2 - QD ARG 124 - HE21 GLN 407 lone 2 97 - 2 - HD2 ARG 44 - HE21 GLN 407 lone 1 63 - 1 - HD2 ARG 44 - HE21 GLN 107 lone 1 63 - 1 - Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.66 A): 8 out of 26 assignments used, quality = 0.89: QA GLY 106 + HE21 GLN 107 OK 36 100 - 36 - ~1232=11, 4.4/508=9...(6) QA GLY 106 + HE21 GLN 407 OK 33 100 - 33 - 4.4/508=7, ~1232=7...(8) HA GLN 82 + HE21 GLN 107 OK 27 100 - 27 - 3.4/2932=6, 503/1.7=5...(9) HA GLN 82 + HE21 GLN 407 OK 27 100 - 27 - 3.4/2932=6, 503/1.7=5...(9) HA GLN 105 + HE21 GLN 107 OK 18 89 - 20 - ~512=7, 4.7/3584=6...(6) HA GLN 105 + HE21 GLN 407 OK 16 89 - 19 - ~512=6, 4.7/3584=6...(5) HA GLN 71 + HE21 GLN 107 OK 16 78 - 21 - ~3626=9, 3.9/2932=4...(6) HA GLN 71 + HE21 GLN 407 OK 16 78 - 20 - ~3626=9, 3.9/2932=4...(6) QA GLY 127 - HE21 GLN 107 lone 9 97 - 10 - 4.5/1237=5, 4.5/1238=2 QA GLY 127 - HE21 GLN 407 lone 9 97 - 10 - 4.5/1237=5, 4.5/1238=2 HA GLN 59 - HE21 GLN 107 lone 6 100 - 6 - 503/1.7=2 HA GLN 59 - HE21 GLN 407 lone 6 100 - 5 - 503/1.7=1 HA ALA 115 - HE21 GLN 407 lone 3 83 - 4 - HA ALA 115 - HE21 GLN 107 lone 3 83 - 4 - HA PRO 112 - HE21 GLN 107 lone 2 76 - 3 - 3.6/489=1 HA PRO 112 - HE21 GLN 407 lone 2 76 - 3 - 3.6/489=1 QA GLY 121 - HE21 GLN 107 lone 2 83 - 2 - QA GLY 121 - HE21 GLN 407 lone 2 83 - 2 - HA GLN 91 - HE21 GLN 107 lone 1 95 - 2 - HA GLN 91 - HE21 GLN 407 lone 1 95 - 2 - HA LEU 89 - HE21 GLN 407 lone 1 81 - 1 - HA LEU 89 - HE21 GLN 107 lone 1 81 - 1 - QD PRO 38 - HE21 GLN 107 lone 1 60 - 1 - QD PRO 38 - HE21 GLN 407 lone 1 60 - 1 - HA ARG 46 - HE21 GLN 107 lone 1 73 - 1 - HA ARG 46 - HE21 GLN 407 lone 1 73 - 1 - Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 4 out of 16 assignments used, quality = 0.62: HA LEU 118 + HE21 GLN 407 OK 31 99 - 31 - 3.0/1239=14, 3.8/3915=8...(5) HA LEU 118 + HE21 GLN 107 OK 31 99 - 31 - 3.0/1239=13, 3.8/3915=8...(5) HA ARG 103 + HE21 GLN 107 OK 11 100 - 11 - 4.9/3584=6 HA ARG 103 + HE21 GLN 407 OK 11 100 - 11 - 4.9/3584=6 HA PRO 98 - HE21 GLN 407 lone 5 73 - 7 - ~3443=2, 2.3/1238=1 HA PRO 98 - HE21 GLN 107 lone 5 73 - 7 - ~3443=2, 2.3/1238=1 HA GLU 76 - HE21 GLN 107 lone 2 99 - 2 - HA GLU 76 - HE21 GLN 407 lone 2 99 - 2 - HA LEU 86 - HE21 GLN 107 lone 2 100 - 2 - HA LEU 86 - HE21 GLN 407 lone 2 100 - 2 - HA2 GLY 57 - HE21 GLN 407 lone 2 76 - 2 - HA2 GLY 57 - HE21 GLN 107 lone 2 76 - 2 - HA3 GLY 39 - HE21 GLN 107 lone 1 68 - 2 - HA3 GLY 39 - HE21 GLN 407 lone 1 68 - 2 - HA GLU 67 - HE21 GLN 107 lone 1 65 - 1 - HA GLU 67 - HE21 GLN 407 lone 1 65 - 1 - Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.50 A): 4 out of 14 assignments used, quality = 0.90: HA GLN 107 + HE21 GLN 107 OK 65 99 - 66 - 5.7=49, 504/1.7=12...(6) HA GLN 107 + HE21 GLN 407 OK 55 99 - 56 - 1424/2.3=10, 504/1.7=9...(14) HA ARG 108 + HE21 GLN 407 OK 23 87 - 27 - 1424/2.3=5, ~1245=4...(11) HA ARG 108 + HE21 GLN 107 OK 19 87 - 22 - 468/3.8=7, 1424/2.3=3...(9) HA PRO 75 - HE21 GLN 107 lone 4 90 - 5 - HA ARG 123 - HE21 GLN 107 lone 4 99 - 4 - HA ARG 123 - HE21 GLN 407 lone 4 99 - 4 - HA PRO 75 - HE21 GLN 407 lone 4 90 - 5 - HA ALA 61 - HE21 GLN 107 lone 3 89 - 3 - HA ALA 61 - HE21 GLN 407 lone 3 89 - 3 - HB2 SER 111 - HE21 GLN 107 lone 3 73 - 4 - HB2 SER 111 - HE21 GLN 407 lone 3 73 - 4 - HA LEU 122 - HE21 GLN 107 lone 1 76 - 2 - HA LEU 122 - HE21 GLN 407 lone 1 76 - 2 - Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 2 out of 8 assignments used, quality = 0.66: H GLN 105 + H GLN 107 OK 47 99 - 48 - 4.7/490=22, 3.5/3584=6...(9) H GLN 105 + H GLN 407 OK 36 99 - 37 - 4.7/490=6, 493/4.7=6...(10) H GLU 60 - H GLN 107 lone 9 99 - 9 - 493/4.7=2, 858/2.6=2, 2256/3.0=1 H GLU 60 - H GLN 407 lone 9 99 - 9 - 493/4.7=2, 858/2.5=1, 2256/3.0=1 H CYS 69 - H GLN 107 lone 4 100 - 4 - 493/4.7=1 H CYS 69 - H GLN 407 lone 4 100 - 4 - 493/4.7=1 H GLY 39 - H GLN 107 lone 3 99 - 3 - H GLY 39 - H GLN 407 lone 3 99 - 3 - 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 23 99 - 23 - 511=9, ~511=3...(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 24 100 - 24 - 510=9, ~510=3...(7) QD PHE 92 - HE21 GLN 107 lone 1 90 - 1 - QD PHE 92 - HE21 GLN 407 lone 1 90 - 1 - HE22 GLN 59 - HE21 GLN 107 lone 1 96 - 1 - HE22 GLN 59 - HE21 GLN 407 lone 1 96 - 1 - HZ PHE 92 - HE21 GLN 107 lone 0 97 - 0 - HZ PHE 92 - HE21 GLN 407 lone 0 97 - 0 - 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): 0 out of 10 assignments used, low quality = 0.40: H GLN 105 - HE22 GLN 107 OK 23 92 - 25 - 3.6/488=8, 4.4/1243=5...(7) H GLN 105 - HE22 GLN 407 OK 22 92 - 24 - 3.6/488=8, 4.4/1243=5...(7) H GLU 60 - HE22 GLN 107 lone 7 90 - 8 - 3.6/503=1, 5.1/1241=1 H GLU 60 - HE22 GLN 407 lone 7 90 - 7 - 3.6/503=1 H SER 79 - HE22 GLN 107 lone 6 83 - 7 - 325=4 H SER 79 - HE22 GLN 407 lone 6 83 - 7 - 325=4 H GLY 39 - HE22 GLN 107 lone 2 90 - 2 - H GLY 39 - HE22 GLN 407 lone 2 90 - 2 - H CYS 69 - HE22 GLN 107 lone 2 68 - 3 - H CYS 69 - HE22 GLN 407 lone 2 68 - 2 - Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 3.82 A): 6 out of 14 assignments used, quality = 0.80: HA ALA 102 + H GLN 105 OK 40 98 - 41 - 1594=11, 2.1/1218=10...(9) HA ALA 102 + H GLN 405 OK 40 98 - 41 - 1594=12, 2.1/1218=10...(9) HA PRO 98 + H GLN 405 OK 16 83 - 19 - 2.3/1217=3, 2.3/1215=3...(7) HA PRO 98 + H GLN 105 OK 16 83 - 19 - 2.3/1217=3, 2.3/1215=3...(7) HD2 PRO 112 + H GLN 405 OK 12 99 - 12 - 1.8/515=2, 522/4.6=1...(4) HD2 PRO 112 + H GLN 105 OK 12 99 - 12 - 1.8/515=2, 522/4.7=1...(4) HA ARG 74 - H GLN 405 lone 7 98 - 7 - 2670/4.6=4 HA ARG 74 - H GLN 105 lone 7 98 - 7 - 2670/4.7=4 HA GLU 99 - H GLN 405 lone 7 97 - 7 - 3.6/495=2 HA GLU 99 - H GLN 105 lone 7 97 - 7 - 3.6/495=2 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 105 lone 1 81 - 1 - HA GLN 64 - H GLN 405 lone 1 81 - 1 - Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 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 45 100 - 46 - 3602=10, 2.5/3603=7...(19) QA GLY 106 - H GLN 405 OK 14 65 - 21 - 2.6/509=4, 4.4/3602=4...(6) QA GLY 106 - H GLN 105 OK 12 65 - 18 - 4.5/3603=8, 2.6/509=5...(4) HA PRO 112 - H GLN 405 lone 9 100 - 9 - 3.6/513=1, 2.3/1216=1 HA PRO 112 - H GLN 105 lone 9 100 - 9 - 3.6/513=1, 2.3/1216=1 HA GLN 59 - H GLN 405 lone 6 76 - 8 - 2.5/2212=2, 2210=1, 3.8/2220=1 HA GLN 59 - H GLN 105 lone 6 76 - 8 - 2.5/2212=2, 2210=1 QA GLY 121 - H GLN 405 lone 5 100 - 5 - 2.5/494=1 QA GLY 121 - H GLN 105 lone 5 100 - 5 - 2.5/494=1 HA PHE 92 - H GLN 105 lone 4 93 - 4 - 3231/3.5=2 HA PHE 92 - H GLN 405 lone 4 93 - 4 - 3231/3.7=2 HD2 PRO 75 - H GLN 405 lone 4 81 - 4 - HD2 PRO 75 - H GLN 105 lone 4 81 - 4 - HB3 SER 111 - H GLN 405 lone 3 92 - 3 - HB3 SER 111 - H GLN 105 lone 3 92 - 3 - HA GLN 91 - H GLN 405 lone 2 98 - 2 - HA GLN 91 - H GLN 105 lone 2 98 - 2 - QA GLY 127 - H GLN 405 lone 2 97 - 2 - QA GLY 127 - H GLN 105 lone 2 97 - 2 - HA ARG 46 - H GLN 405 lone 1 100 - 1 - HA ARG 46 - H GLN 105 lone 1 100 - 1 - HA GLN 71 - H GLN 405 lone 1 100 - 1 - HA GLN 71 - H GLN 105 lone 1 100 - 1 - HA GLN 82 - H GLN 105 lone 1 68 - 2 - HA GLN 82 - H GLN 405 lone 1 68 - 2 - HB3 SER 79 - H GLN 405 lone 0 87 - 0 - HB3 SER 79 - H GLN 105 lone 0 87 - 0 - 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 49 100 - 50 - 3.0/637=10, 2.3/3581=9...(12) HD3 PRO 112 - H GLN 405 OK 13 100 - 13 - 1.8/513=3, 3.0/1216=1...(4) HD3 PRO 112 - H GLN 105 OK 13 100 - 13 - 1.8/513=3, 3.0/1216=1, 3.6/514=1 HD2 PRO 97 - H GLN 105 OK 11 89 - 13 - 4.7/1220=6, 681/3.5=2 HD2 PRO 97 - H GLN 405 OK 11 89 - 12 - 4.7/1220=6, 681/3.7=2 HD3 PRO 58 - H GLN 405 lone 8 93 - 8 - 3.0/1215=1 HD3 PRO 58 - H GLN 105 lone 8 93 - 8 - 3.0/1215=1 HA GLU 113 - H GLN 105 lone 6 100 - 6 - 8158=1 HA GLU 113 - H GLN 405 lone 6 100 - 6 - 8158=1 HA ARG 66 - H GLN 105 lone 5 100 - 5 - HA ARG 66 - H GLN 405 lone 5 100 - 5 - HD2 PRO 126 - H GLN 105 lone 4 81 - 5 - 3.0/4085=2 HD2 PRO 126 - H GLN 405 lone 4 81 - 5 - 3.0/4085=2 HA LEU 62 - H GLN 405 lone 3 83 - 4 - 2.9/175=2 HA LEU 62 - H GLN 105 lone 3 83 - 4 - 2.9/175=2 HA3 GLY 94 - H GLN 105 lone 2 95 - 2 - HA2 GLY 110 - H GLN 405 lone 2 87 - 2 - HA2 GLY 110 - H GLN 105 lone 2 87 - 2 - HA3 GLY 94 - H GLN 405 lone 2 95 - 2 - HA LYS 80 - H GLN 405 lone 1 97 - 2 - HA LYS 80 - H GLN 105 lone 1 97 - 1 - HA GLU 54 - H GLN 405 lone 1 57 - 2 - 4.5/1218=1 HA GLU 54 - H GLN 105 lone 1 57 - 2 - 4.5/1218=1 Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.31 A): 4 out of 4 assignments used, quality = 0.68: HA GLN 101 + H GLN 105 OK 27 85 - 32 - 3597/3.5=11, 3526/4.7=7...(10) HA GLN 101 + H GLN 405 OK 27 85 - 32 - 3597/3.7=10, 3526/4.7=7...(10) HD3 PRO 109 + H GLN 105 OK 23 85 - 27 - 3.0/4085=8, 3597/3.5=6...(6) HD3 PRO 109 + H GLN 405 OK 23 85 - 27 - 3.0/4085=8, 3597/3.7=5...(6) Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 2 out of 24 assignments used, quality = 0.82: HA GLN 105 + HE21 GLN 105 OK 67 83 - 80 - 5.7=66, 460/2.3=17...(5) HA GLN 105 + HE21 GLN 405 OK 45 83 - 55 - 460/2.3=9, 2.5/1222=9...(12) HA PRO 112 - HE21 GLN 405 lone 8 93 - 8 - 3.6/496=2, 520/1.7=1, 2.3/1222=1 HA PRO 112 - HE21 GLN 105 lone 8 93 - 8 - 3.6/496=2, 520/1.7=1, 2.3/1222=1 HD2 PRO 75 - HE21 GLN 405 lone 5 99 - 5 - HD2 PRO 75 - HE21 GLN 105 lone 5 99 - 5 - HA PHE 92 - HE21 GLN 405 lone 4 100 - 4 - HB3 SER 111 - HE21 GLN 405 lone 4 100 - 4 - 4.9/496=1 HA PHE 92 - HE21 GLN 105 lone 4 100 - 4 - HB3 SER 111 - HE21 GLN 105 lone 4 100 - 4 - 4.9/496=1 HA ARG 46 - HE21 GLN 405 lone 3 95 - 3 - 3.6/131=1 HA ILE 100 - HE21 GLN 405 lone 3 89 - 4 - HA ARG 46 - HE21 GLN 105 lone 3 95 - 3 - HA ILE 100 - HE21 GLN 105 lone 3 89 - 4 - HA GLN 91 - HE21 GLN 405 lone 3 73 - 4 - 1859/1.7=1 HA GLN 91 - HE21 GLN 105 lone 3 73 - 4 - 1859/1.7=1 QA GLY 121 - HE21 GLN 405 lone 3 89 - 3 - QA GLY 121 - HE21 GLN 105 lone 3 89 - 3 - HA GLN 71 - HE21 GLN 405 lone 2 92 - 2 - HA GLN 71 - HE21 GLN 105 lone 2 92 - 2 - HB3 SER 79 - HE21 GLN 405 lone 1 100 - 1 - 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 - 2 - 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 9 87 - 10 - 3.2/1224=4, ~1230=3, ~3599=1 HA VAL 88 - HE21 GLN 105 lone 8 87 - 10 - 3.2/1224=4, ~1230=3, ~3599=1 HD3 PRO 40 - HE21 GLN 405 lone 2 100 - 2 - HD3 PRO 40 - HE21 GLN 105 lone 2 100 - 2 - Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 6 assignments used, low quality = 0.26: HA CYS 69 - HE21 GLN 105 OK 14 81 - 18 - 3.0/200=6, 3.0/2547=3...(4) HA CYS 69 - HE21 GLN 405 OK 14 81 - 17 - 3.0/200=6, 3.0/2547=3...(4) HD3 ARG 108 - HE21 GLN 405 lone 2 99 - 2 - HD3 ARG 108 - HE21 GLN 105 lone 2 99 - 2 - HD3 ARG 70 - HE21 GLN 405 lone 1 65 - 2 - HD3 ARG 70 - HE21 GLN 105 lone 1 65 - 2 - Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 2 out of 24 assignments used, quality = 0.96: HA GLN 105 + HE22 GLN 105 OK 90 95 - 95 - 5.7=91, 460/2.3=20...(5) HA GLN 105 + HE22 GLN 405 OK 56 95 - 60 - 517/1.7=11, 460/2.3=10...(11) HA PRO 112 - HE22 GLN 405 lone 10 99 - 10 - 3.6/497=2, 517/1.7=2...(5) HA PRO 112 - HE22 GLN 105 lone 10 99 - 10 - 3.6/497=2, 517/1.7=2...(4) HA GLN 91 - HE22 GLN 105 lone 9 89 - 10 - 1859=2 HA GLN 91 - HE22 GLN 405 lone 9 89 - 10 - 1859=2 HA PHE 92 - HE22 GLN 405 lone 6 99 - 6 - 517/1.7=1 HA PHE 92 - HE22 GLN 105 lone 6 99 - 6 - HD2 PRO 75 - HE22 GLN 405 lone 6 95 - 6 - 517/1.7=1 HD2 PRO 75 - HE22 GLN 105 lone 6 95 - 6 - 517/1.7=1 HB3 SER 111 - HE22 GLN 405 lone 5 99 - 5 - 4.9/497=2, 517/1.7=1 HB3 SER 111 - HE22 GLN 105 lone 5 99 - 5 - 4.9/497=2 QA GLY 121 - HE22 GLN 405 lone 4 97 - 4 - QA GLY 121 - HE22 GLN 105 lone 4 97 - 4 - HA ILE 100 - HE22 GLN 405 lone 3 73 - 4 - 3.2/1230=1 HA ILE 100 - HE22 GLN 105 lone 3 73 - 4 - 3.2/1230=1 HA ARG 46 - HE22 GLN 405 lone 3 99 - 3 - HA ARG 46 - HE22 GLN 105 lone 3 99 - 3 - QA GLY 127 - HE22 GLN 405 lone 2 85 - 3 - QA GLY 127 - HE22 GLN 105 lone 2 85 - 2 - HA GLN 71 - HE22 GLN 405 lone 2 99 - 2 - HA GLN 71 - HE22 GLN 105 lone 2 99 - 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 = 0.66: HA LEU 93 + HE22 GLN 105 OK 31 97 - 32 - 4.0/1231=14, 4.0/1230=8...(5) HA LEU 93 + HE22 GLN 405 OK 28 97 - 28 - 4.0/1231=14, 4.0/1230=8...(5) HA2 GLY 94 + HE22 GLN 105 OK 19 92 - 21 - 2.9/433=8, 3.6/447=3...(5) HA2 GLY 94 + HE22 GLN 405 OK 15 92 - 16 - 2.9/433=4, 3.6/447=3...(5) HA VAL 88 - HE22 GLN 405 lone 6 68 - 9 - 3.2/1230=4, ~1224=3, ~3599=1 HA VAL 88 - HE22 GLN 105 lone 6 68 - 9 - 3.2/1230=4, ~1224=3, ~3599=1 HD3 PRO 126 - HE22 GLN 405 lone 2 97 - 2 - HD3 PRO 126 - HE22 GLN 105 lone 2 97 - 2 - HA LEU 45 - HE22 GLN 105 lone 2 81 - 3 - HA LEU 45 - HE22 GLN 405 lone 2 81 - 3 - HA LEU 84 - HE22 GLN 105 lone 1 81 - 1 - HA LEU 84 - HE22 GLN 405 lone 1 81 - 1 - Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.10 A): 8 out of 14 assignments used, quality = 0.85: HA ALA 102 + H GLY 406 OK 30 98 - 31 - 1594/4.6=10, 1587/4.0=8...(7) HA ALA 102 + H GLY 106 OK 29 98 - 30 - 1594/4.7=10, 1587/3.7=8...(7) HA ARG 74 + H GLY 406 OK 23 98 - 23 - 2670=10, 526/4.7=5...(5) HA ARG 74 + H GLY 106 OK 22 98 - 23 - 2670=10, 526/4.7=5...(5) HD2 PRO 112 + H GLY 406 OK 18 99 - 18 - 526/4.7=4, 1.8/524=4...(7) HD2 PRO 112 + H GLY 106 OK 18 99 - 18 - 526/4.7=4, 1.8/524=4...(7) HA PRO 98 + H GLY 406 OK 15 83 - 18 - 513/4.6=3, 3.6/524=3...(8) HA PRO 98 + H GLY 106 OK 14 83 - 17 - 513/4.7=3, 3.6/524=3...(8) HA GLU 99 - H GLY 406 lone 6 97 - 6 - 513/4.6=1, 3.6/230=1 HA GLU 99 - H GLY 106 lone 5 97 - 6 - 513/4.7=1, 3.6/230=1 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 1 81 - 2 - HA GLN 64 - H GLY 106 lone 1 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 25 100 - 26 - 3602/4.6=5, 461/4.0=5...(7) QA GLY 106 - H GLY 406 OK 14 83 - 17 - 2.6/490=6, ~3611=3...(8) HA PRO 112 - H GLY 406 lone 9 99 - 9 - 3.6/522=2, 3.6/524=1, 2.3/1226=1 HA PRO 112 - H GLY 106 lone 9 99 - 9 - 3.6/522=2, 3.6/524=1, 2.3/1226=1 HD2 PRO 75 - H GLY 406 lone 5 63 - 9 - 3.8/2670=5, 3.6/2714=1 HD2 PRO 75 - H GLY 106 lone 5 63 - 9 - 3.8/2670=5, 3.6/2714=1 HA GLN 59 - H GLY 406 lone 5 90 - 5 - 3.6/493=1 QA GLY 121 - H GLY 406 lone 4 100 - 4 - HA GLN 59 - H GLY 106 lone 5 90 - 5 - 3.6/493=1 HB3 SER 111 - H GLY 406 lone 4 78 - 6 - 4.9/522=1, 4.9/524=1 QA GLY 121 - H GLY 106 lone 4 100 - 4 - HB3 SER 111 - H GLY 106 lone 4 78 - 5 - 4.9/522=1, 4.9/524=1 HA GLN 82 - H GLY 106 lone 3 85 - 3 - HA GLN 82 - H GLY 406 lone 3 85 - 3 - HA GLN 91 - H GLY 406 lone 2 100 - 2 - HA GLN 91 - H GLY 106 lone 2 100 - 2 - HA PHE 92 - H GLY 406 lone 2 81 - 2 - HA PHE 92 - H GLY 106 lone 2 81 - 2 - HA GLN 71 - H GLY 406 lone 1 99 - 1 - HA GLN 71 - H GLY 106 lone 1 99 - 1 - QA GLY 127 - H GLY 406 lone 1 100 - 1 - QA GLY 127 - H GLY 106 lone 1 100 - 1 - HA ARG 46 - H GLY 406 lone 1 98 - 1 - HA ARG 46 - H GLY 106 lone 1 98 - 1 - HB3 SER 79 - H GLY 406 lone 0 71 - 1 - HB3 SER 79 - H GLY 106 lone 0 71 - 1 - Peak 524 from n15no.peaks (3.82, 8.07, 106.66 ppm; 5.39 A): 6 out of 32 assignments used, quality = 0.69: HA VAL 104 + H GLY 406 OK 22 85 - 27 - 3.6/493=8, 3575/4.6=7...(7) HD3 PRO 112 + H GLY 406 OK 18 97 - 19 - 1.8/522=4, 528/4.7=3...(7) HD3 PRO 98 + H GLY 406 OK 18 85 - 22 - ~3610=12, 3.6/522=3...(6) HD3 PRO 112 + H GLY 106 OK 18 97 - 18 - 1.8/522=4, 528/4.7=3...(6) HD3 PRO 98 + H GLY 106 OK 18 85 - 21 - ~3610=11, 3.6/522=2...(6) HA VAL 104 + H GLY 106 OK 13 85 - 15 - 528/4.7=5, ~3613=3...(5) HD3 PRO 58 - H GLY 406 lone 8 100 - 8 - 3.0/1227=1 HD3 PRO 58 - H GLY 106 lone 8 100 - 8 - 3.0/1227=1 HA2 GLY 110 - H GLY 406 lone 6 100 - 6 - 3.6/492=2, 3717/4.7=2 HA2 GLY 110 - H GLY 106 lone 6 100 - 6 - 3.6/492=2, 3717/4.7=2 HD2 PRO 97 - H GLY 406 lone 5 100 - 5 - 515/4.6=1, 528/4.7=1 HD2 PRO 97 - H GLY 106 lone 4 100 - 5 - 515/4.7=1, 528/4.7=1 HA GLU 113 - H GLY 406 lone 4 87 - 4 - 8158/4.6=1 HA ARG 66 - H GLY 406 lone 4 90 - 4 - HA ARG 66 - H GLY 106 lone 4 90 - 4 - HA GLU 113 - H GLY 106 lone 4 87 - 4 - 8158/4.7=1 HA GLU 81 - H GLY 406 lone 3 89 - 4 - 2917=1 HA GLU 81 - H GLY 106 lone 3 89 - 3 - HD2 PRO 126 - H GLY 106 lone 3 99 - 3 - HD2 PRO 126 - H GLY 406 lone 3 99 - 3 - HA LYS 80 - H GLY 406 lone 2 68 - 3 - HA LYS 80 - H GLY 106 lone 2 68 - 3 - HA ARG 48 - H GLY 106 lone 2 87 - 2 - HA ARG 48 - H GLY 406 lone 2 87 - 2 - HD2 PRO 40 - H GLY 406 lone 1 60 - 2 - HA GLU 54 - H GLY 406 lone 1 92 - 2 - HA GLU 54 - H GLY 106 lone 1 92 - 2 - HD2 PRO 40 - H GLY 106 lone 1 60 - 2 - QA GLY 128 - H GLY 406 lone 1 78 - 1 - QA GLY 128 - H GLY 106 lone 1 78 - 1 - HA3 GLY 94 - H GLY 106 lone 1 63 - 2 - HA3 GLY 94 - H GLY 406 lone 1 63 - 2 - 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 - 3.0=100 HA GLN 107 + H GLN 407 OK 42 95 - 45 - 3.6/491=7, 2.5/1233=7...(19) HA ARG 108 - H GLN 107 OK 24 71 - 35 - 2.9/491=15, 4.7/1233=8...(6) HA ARG 108 - H GLN 407 OK 22 71 - 32 - 2.9/491=9, 3.8/529=6...(10) HA PRO 75 - H GLN 407 lone 9 98 - 9 - 4.8/526=3, 3.5/1234=1 HA PRO 75 - H GLN 107 lone 9 98 - 9 - 4.8/526=3, 3.5/1234=1 HA ARG 123 - H GLN 407 lone 4 93 - 4 - HA ARG 123 - H GLN 107 lone 4 93 - 4 - HA ALA 61 - H GLN 107 lone 3 73 - 4 - HA ALA 61 - H GLN 407 lone 3 73 - 4 - HA ARG 124 - H GLN 407 lone 1 68 - 2 - HA ARG 124 - H GLN 107 lone 1 68 - 2 - Peak 526 from n15no.peaks (4.13, 7.46, 118.05 ppm; 4.07 A): 4 out of 16 assignments used, quality = 0.58: HA ARG 74 + H GLN 407 OK 23 99 - 23 - 499/4.6=5, 3.4/2674=5...(7) HA ARG 74 + H GLN 107 OK 22 99 - 23 - 499/4.6=5, 3.4/2674=5...(6) HD2 PRO 112 + H GLN 407 OK 16 99 - 16 - 1.8/528=3, 499/4.6=2...(7) HD2 PRO 112 + H GLN 107 OK 16 99 - 16 - 1.8/528=3, 499/4.6=2...(7) HA ALA 102 - H GLN 107 lone 10 99 - 10 - 1593/4.7=2, 3.0/490=1...(4) HA ALA 102 - H GLN 407 lone 10 99 - 10 - 1593/4.7=2, 499/4.6=1, 3.0/490=1 HA GLN 64 - H GLN 107 lone 2 99 - 2 - HA GLN 64 - H GLN 407 lone 2 99 - 2 - HA PHE 50 - H GLN 407 lone 2 92 - 2 - HA PHE 50 - H GLN 107 lone 2 92 - 2 - HA GLU 99 - H GLN 107 lone 2 71 - 2 - HA GLU 99 - H GLN 407 lone 2 71 - 2 - HA TYR 52 - H GLN 107 lone 0 71 - 1 - HA TYR 52 - H GLN 407 lone 0 71 - 1 - HA ALA 63 - H GLN 107 lone 0 71 - 0 - HA ALA 63 - H GLN 407 lone 0 71 - 0 - Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 4 out of 28 assignments used, quality = 0.91: QA GLY 106 + H GLN 107 OK 83 83 - 100 - 2.6=100 HA GLN 105 + H GLN 107 OK 25 100 - 25 - 3.6/490=14, 3.0/509=6...(4) QA GLY 106 + H GLN 407 OK 21 83 - 25 - 2.5/490=5, 4.4/1233=4...(9) HA GLN 105 + H GLN 407 OK 17 100 - 17 - 3.0/509=4, 3.6/490=4...(5) HD2 PRO 75 - H GLN 407 poor 10 63 - 16 - 3.8/526=4, 500/4.6=3...(4) HD2 PRO 75 - H GLN 107 poor 10 63 - 16 - 3.8/526=4, 500/4.6=3...(4) HA GLN 82 - H GLN 107 lone 8 85 - 10 - 2.5/1234=2, 3.4/1232=2, ~2620=1 HA PRO 112 - H GLN 407 lone 8 99 - 8 - 3.6/526=3, 3.6/528=2 HA GLN 82 - H GLN 407 lone 8 85 - 9 - 2.5/1234=2, 3.4/1232=2, ~2620=1 HA PRO 112 - H GLN 107 lone 8 99 - 8 - 3.6/526=3, 3.6/528=2 HB3 SER 111 - H GLN 407 lone 6 78 - 8 - 4.9/526=2, 4.9/528=1...(4) HB3 SER 111 - H GLN 107 lone 6 78 - 8 - 4.9/526=2, 4.9/528=1 HA GLN 71 - H GLN 407 lone 4 99 - 4 - 3.9/2932=1 HA GLN 71 - H GLN 107 lone 4 99 - 4 - 3.9/2932=1 QA GLY 121 - H GLN 407 lone 4 100 - 3 - QA GLY 121 - H GLN 107 lone 3 100 - 3 - HA GLN 59 - H GLN 107 lone 3 90 - 3 - 3.6/509=1 HA GLN 59 - H GLN 407 lone 3 90 - 3 - 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 PHE 92 - H GLN 407 lone 1 81 - 1 - HA PHE 92 - H GLN 107 lone 1 81 - 1 - HA ARG 46 - H GLN 407 lone 1 98 - 1 - HA ARG 46 - H GLN 107 lone 1 98 - 1 - HA GLN 91 - H GLN 407 lone 1 100 - 1 - HA GLN 91 - H GLN 107 lone 1 100 - 1 - HB3 SER 79 - H GLN 407 lone 0 71 - 1 - HB3 SER 79 - H GLN 107 lone 0 71 - 1 - Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.15 A): 4 out of 32 assignments used, quality = 0.66: HA VAL 104 + H GLN 107 OK 31 85 - 36 - 3.6/509=8, 3588/4.3=6...(11) HA VAL 104 + H GLN 407 OK 29 85 - 34 - 3.6/509=6, 3588/4.4=6...(11) HD3 PRO 112 + H GLN 407 OK 17 97 - 17 - 1.8/526=6, 524/4.7=1...(6) HD3 PRO 112 + H GLN 107 OK 17 97 - 17 - 1.8/526=6, 524/4.7=1...(6) HD3 PRO 98 - H GLN 407 poor 9 85 - 11 - ~3610=7, 524/4.7=1, ~3606=1 HA2 GLY 110 - H GLN 407 lone 9 100 - 9 - 3.0/538=2, 3717=2, 1.8/3719=1 HA2 GLY 110 - H GLN 107 lone 9 100 - 9 - 3.0/538=2, 3717=2, 1.8/3719=1 HD3 PRO 98 - H GLN 107 poor 9 85 - 11 - ~3610=7, 524/4.7=1, ~3606=1 HD2 PRO 97 - H GLN 107 lone 7 100 - 7 - 1.8/530=3 HD2 PRO 97 - H GLN 407 lone 6 100 - 6 - 1.8/530=3 HD2 PRO 126 - H GLN 107 lone 6 99 - 6 - 3.0/1233=2, 3.0/1234=1 HD2 PRO 126 - H GLN 407 lone 5 99 - 6 - 3.0/1233=1, 3.0/1234=1 HA GLU 113 - H GLN 407 lone 5 87 - 5 - 3.6/563=2 HA GLU 113 - H GLN 107 lone 5 87 - 5 - 3.6/563=2 HA ARG 48 - H GLN 107 lone 4 87 - 4 - 1999/4.6=1, ~147=1 HA ARG 48 - H GLN 407 lone 4 87 - 4 - 1999/4.6=1, ~147=1 HD3 PRO 58 - H GLN 107 lone 3 100 - 3 - HD3 PRO 58 - H GLN 407 lone 3 100 - 3 - HA GLU 81 - H GLN 407 lone 2 89 - 2 - HA GLU 81 - H GLN 107 lone 2 89 - 2 - HA ARG 66 - H GLN 107 lone 2 90 - 2 - HA ARG 66 - H GLN 407 lone 2 90 - 2 - HA GLU 54 - H GLN 107 lone 1 92 - 1 - HA GLU 54 - H GLN 407 lone 1 92 - 1 - QA GLY 128 - H GLN 107 lone 1 78 - 1 - QA GLY 128 - H GLN 407 lone 1 78 - 1 - HA LYS 80 - H GLN 407 lone 1 68 - 1 - HA LYS 80 - H GLN 107 lone 1 68 - 1 - HD2 PRO 40 - H GLN 107 lone 1 60 - 1 - HD2 PRO 40 - H GLN 407 lone 1 60 - 1 - HA3 GLY 94 - H GLN 107 lone 1 63 - 1 - HA3 GLY 94 - H GLN 407 lone 1 63 - 1 - Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.30 A): 4 out of 4 assignments used, quality = 0.72: HD3 PRO 109 + H GLN 107 OK 42 97 - 43 - 4.8/491=13, 3616/3.3=9...(7) HD3 PRO 109 + H GLN 407 OK 39 97 - 41 - 3616/3.3=8, 4.8/491=8...(8) HA ARG 70 + H GLN 407 OK 11 99 - 11 - 3616/3.3=3, 5.2/530=3 HA ARG 70 + H GLN 107 OK 11 99 - 11 - 3616/3.3=3, 5.2/530=3 Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 12 assignments used, low quality = 0.21: HD2 ARG 70 - H GLN 107 OK 11 100 - 11 - 5.2/529=3, 3.2/1234=2 HD2 ARG 70 - H GLN 407 OK 11 100 - 11 - 5.2/529=3, 3.2/1234=2 HA LEU 73 - H GLN 107 lone 8 98 - 8 - 1854/4.6=2, 505/6.6=1 HA LEU 73 - H GLN 407 lone 8 98 - 8 - 1854/4.6=2 HD3 PRO 97 - H GLN 107 lone 8 97 - 8 - 505/6.6=2, 1.8/528=2, 4.7/1235=1 HD3 PRO 97 - H GLN 407 lone 7 97 - 8 - 1.8/528=2, 505/6.8=2 QD ARG 124 - H GLN 407 lone 3 100 - 3 - QD ARG 124 - H GLN 107 lone 3 100 - 3 - QD ARG 103 - H GLN 107 lone 2 87 - 3 - QD ARG 103 - H GLN 407 lone 2 87 - 3 - QD ARG 46 - H GLN 407 lone 1 63 - 1 - QD ARG 46 - H GLN 107 lone 1 63 - 1 - Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 2 out of 8 assignments used, quality = 0.55: H VAL 119 + H LEU 118 OK 40 100 - 40 - 4.6=24, 1311/4.0=6...(8) H VAL 119 + H LEU 418 OK 24 100 - 24 - 1311/4.0=4, 585/2.9=4...(10) H GLN 91 - H LEU 418 lone 4 95 - 4 - 1152/2.9=2 H GLN 91 - H LEU 118 lone 4 95 - 4 - 1152/3.0=2 H GLN 91 - H ARG 123 lone 0 40 - 0 - H GLN 91 - H ARG 423 lone 0 40 - 0 - 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 = 0.84: H ASP 120 + H VAL 419 OK 62 100 - 62 - 599=24, 3.0/626=9...(10) H ASP 120 + H VAL 119 OK 57 100 - 58 - 4.6=37, 4.1/1312=9...(9) H ALA 55 - H VAL 419 lone 5 98 - 5 - 3968/4.0=1 H ALA 55 - H VAL 119 lone 5 98 - 5 - 3968/3.9=1 H ARG 48 - H VAL 419 lone 1 78 - 2 - H ARG 48 - H VAL 119 lone 1 78 - 2 - Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 6 out of 12 assignments used, quality = 0.86: H ALA 116 + H ALA 117 OK 56 100 - 56 - 4.6=33, 2.9/1294=15...(9) H ALA 116 + H ALA 417 OK 36 100 - 36 - 631=9, 2.9/1294=7...(11) H LEU 89 + H ALA 417 OK 18 100 - 18 - 412=3, 4.1/1298=3...(7) H LEU 89 + H ALA 117 OK 17 100 - 17 - 4.1/1298=3, 412=3...(7) H GLN 59 + H ALA 417 OK 14 85 - 16 - 840/3.6=4, 4.0/1290=2...(7) H GLN 59 + H ALA 117 OK 13 85 - 16 - 840/3.6=4, 4.0/1290=2...(6) H LEU 68 - H ALA 417 lone 7 100 - 7 - 631=2 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 = 0.77: H GLU 114 + H ALA 115 OK 46 100 - 46 - 4.6=25, 3.4/3859=7...(9) H GLU 114 + H ALA 415 OK 34 100 - 34 - 3.4/3859=4, 1689/2.9=4...(11) H LEU 118 + H ALA 415 OK 19 100 - 19 - 586/3.0=3, 3.0/1857=3...(10) H LEU 118 + H ALA 115 OK 19 100 - 19 - 586/3.0=3, 3.0/1857=3...(10) H GLN 82 - H ALA 115 lone 4 87 - 4 - H GLN 82 - H ALA 415 lone 4 87 - 4 - H ARG 123 - H ALA 415 lone 2 65 - 3 - H ARG 123 - H ALA 115 lone 2 65 - 3 - H ALA 43 - H ALA 415 lone 1 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 = 0.91: H GLU 113 + H GLU 114 OK 61 99 - 62 - 4.7=36, 1268/4.2=8...(14) H GLU 113 + H GLU 414 OK 52 99 - 52 - 536=14, 1268/4.7=5...(18) H GLY 110 + H GLU 414 OK 32 100 - 32 - 4.6/563=6, 539=5...(11) H GLY 110 + H GLU 114 OK 32 100 - 32 - 4.6/563=5, 539=5...(11) Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A): 4 out of 10 assignments used, quality = 0.91: H GLU 114 + H GLU 113 OK 68 100 - 68 - 4.7=41, 4.2/1268=9...(14) H GLU 114 + H GLU 413 OK 58 100 - 58 - 535=14, 4.2/1268=6...(18) H GLN 82 + H GLU 113 OK 17 87 - 20 - 1059/4.0=4, 3822/3.0=2...(5) H GLN 82 + H GLU 413 OK 17 87 - 19 - 1059/4.0=4, 3822/2.9=2...(5) H LEU 118 - H GLU 113 lone 9 100 - 9 - 3822/3.0=1 H LEU 118 - H GLU 413 lone 9 100 - 9 - 3822/2.9=1 H ARG 123 - H GLU 413 lone 1 65 - 2 - H ARG 123 - H GLU 113 lone 1 65 - 2 - H ALA 43 - H GLU 113 lone 1 65 - 2 - H ALA 43 - H GLU 413 lone 1 65 - 2 - Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 4 out of 4 assignments used, quality = 0.94: H GLY 110 + H SER 111 OK 58 100 - 58 - 4.6=35, 3.6/553=7...(9) H GLY 110 + H SER 411 OK 58 100 - 58 - 538=17, 3.6/553=7...(14) H GLU 113 + H SER 411 OK 42 99 - 43 - 545/2.9=8, 550/4.0=6...(14) H GLU 113 + H SER 111 OK 39 99 - 40 - 545/3.0=8, 550/3.8=5...(13) Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 2 out of 4 assignments used, quality = 0.86: H SER 111 + H GLY 110 OK 65 99 - 66 - 4.6=43, 553/3.6=8...(10) H SER 111 + H GLY 410 OK 60 99 - 61 - 537=14, 3.0/559=8...(16) H GLN 107 - H GLY 110 poor 10 92 - 10 - 1234/4.1=3, 3700/4.1=2 H GLN 107 - H GLY 410 poor 10 92 - 10 - 1234/4.0=3, 3700/4.0=2 Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 4 out of 8 assignments used, quality = 0.88: H GLU 114 + H GLY 410 OK 60 100 - 60 - 563/4.5=14, 3.4/3861=9...(17) H GLU 114 + H GLY 110 OK 59 100 - 59 - 563/4.6=13, 4.6/540=9...(17) H LEU 118 + H GLY 410 OK 15 98 - 16 - 4.8/1257=3, 4.8/1257=2...(5) H LEU 118 + H GLY 110 OK 15 98 - 16 - 4.8/1257=3, 4.8/1257=2...(5) H GLN 82 - H GLY 410 poor 9 71 - 13 - 541/4.5=2, 342/3.6=2...(4) H GLN 82 - H GLY 110 poor 9 71 - 13 - 541/4.6=2, 342/3.6=2...(4) H ARG 123 - H GLY 410 lone 2 83 - 2 - H ARG 123 - H GLY 110 lone 2 83 - 2 - Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.16 A): 2 out of 10 assignments used, quality = 0.85: H ALA 115 + H GLY 410 OK 62 95 - 66 - 566/4.5=13, 573/3.6=13...(15) H ALA 115 + H GLY 110 OK 62 95 - 65 - 566/4.6=13, 573/3.6=12...(15) H GLU 41 - H GLY 410 poor 9 60 - 15 - 3.0/560=3, 3701/4.0=2...(6) H GLU 41 - H GLY 110 poor 9 60 - 14 - 3.0/560=3, 3701/4.1=2...(6) H GLY 128 - H GLY 410 lone 8 99 - 8 - 2.5/3499=4 H GLY 128 - H GLY 110 lone 8 99 - 8 - 2.5/3499=4 H ARG 70 - H GLY 410 lone 5 63 - 7 - 3704/4.0=2, 3703/4.0=2 H ARG 70 - H GLY 110 lone 5 63 - 7 - 3704/4.1=2, 3703/4.1=2 H GLN 91 - H GLY 410 lone 2 90 - 2 - H GLN 91 - H GLY 110 lone 2 90 - 2 - Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.00 A): 6 out of 10 assignments used, quality = 0.92: H GLU 114 + H SER 411 OK 66 100 - 66 - 563=21, 3.4/3857=13...(18) H GLU 114 + H SER 111 OK 64 100 - 64 - 563=21, 3.4/3857=12...(17) H LEU 118 + H SER 411 OK 12 100 - 12 - 4.8/1265=2, 4.8/1265=2 H LEU 118 + H SER 111 OK 12 100 - 12 - 4.8/1265=2, 4.8/1265=2 H GLN 82 + H SER 411 OK 11 87 - 12 - ~2924=5 H GLN 82 + H SER 111 OK 11 87 - 12 - ~2924=5 H ALA 43 - H SER 411 lone 2 65 - 3 - H ALA 43 - H SER 111 lone 2 65 - 3 - H ARG 123 - H SER 411 lone 1 65 - 2 - H ARG 123 - H SER 111 lone 1 65 - 2 - Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A): 2 out of 14 assignments used, quality = 0.84: H ALA 115 + H SER 411 OK 61 100 - 61 - 566=21, 3.9/3857=12...(16) H ALA 115 + H SER 111 OK 60 100 - 60 - 566=21, 3.9/3857=11...(16) H GLU 41 - H SER 411 lone 7 81 - 9 - 3.0/553=3 H GLU 41 - H SER 111 lone 7 81 - 9 - 3.0/553=3 H GLY 128 - H SER 411 lone 5 100 - 5 - 288/4.8=1 H GLY 128 - H SER 111 lone 5 100 - 5 - 288/4.8=1 H VAL 104 - H SER 411 lone 4 73 - 5 - H VAL 104 - H SER 111 lone 4 73 - 5 - H ARG 70 - H SER 411 lone 3 83 - 4 - H ARG 70 - H SER 111 lone 3 83 - 4 - H GLN 91 - H SER 411 lone 2 73 - 2 - H GLN 91 - H SER 111 lone 1 73 - 2 - H GLY 121 - H SER 411 lone 1 73 - 2 - H GLY 121 - H SER 111 lone 1 73 - 2 - Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 4 out of 14 assignments used, quality = 0.92: H ALA 115 + H GLU 413 OK 65 100 - 65 - 564=14, 3804/3.6=9...(17) H ALA 115 + H GLU 113 OK 63 100 - 63 - 564=13, 534/4.7=11...(18) H GLY 128 + H GLU 113 OK 21 100 - 22 - 2.5/3499=10, 288/3.0=7...(4) H GLY 128 + H GLU 413 OK 21 100 - 21 - 2.5/3499=9, 288/2.9=7...(4) H VAL 104 - H GLU 113 lone 5 73 - 7 - 2.8/1272=1, 3804/3.5=1 H VAL 104 - H GLU 413 lone 5 73 - 7 - 2.8/1272=1, 3804/3.6=1 H GLN 91 - H GLU 113 lone 4 73 - 5 - H GLN 91 - H GLU 413 lone 4 73 - 5 - H GLU 41 - H GLU 113 lone 3 81 - 4 - H GLU 41 - H GLU 413 lone 3 81 - 4 - H ARG 70 - H GLU 413 lone 3 83 - 3 - 3804/3.6=1 H ARG 70 - H GLU 113 lone 3 83 - 3 - H GLY 121 - H GLU 413 lone 2 73 - 3 - H GLY 121 - H GLU 113 lone 2 73 - 3 - Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 4.88 A): 6 out of 12 assignments used, quality = 0.92: H ALA 116 + H GLU 113 OK 58 100 - 58 - 634=15, 2.9/1663=12...(14) H ALA 116 + H GLU 413 OK 58 100 - 58 - 634=15, 2.9/1663=12...(14) H GLN 59 + H GLU 113 OK 20 85 - 23 - 836/4.9=4, 835/4.9=2...(10) H GLN 59 + H GLU 413 OK 20 85 - 23 - 836/5.1=4, 834/2.9=2...(10) H LEU 89 + H GLU 113 OK 16 100 - 16 - 3805/3.5=5, 3824/3.0=3 H LEU 89 + H GLU 413 OK 16 100 - 16 - 3805/3.6=5, 3824/2.9=2 H LEU 68 - H GLU 113 lone 10 100 - 10 - 634=2, 3824/3.0=2, 3805/3.5=1 H LEU 68 - H GLU 413 lone 10 100 - 9 - 634=2, 3805/3.6=1, 3824/2.9=1 H GLN 101 - H GLU 113 lone 7 96 - 8 - 4.3/1272=2 H GLN 101 - H GLU 413 lone 7 96 - 8 - 4.3/1272=2 H GLY 127 - H GLU 113 lone 7 85 - 8 - 4.6/543=3, 2.5/548=2 H GLY 127 - H GLU 413 lone 7 85 - 8 - 4.6/543=3, 2.5/548=2 Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 2 out of 2 assignments used, quality = 0.82: HA SER 111 + H GLU 413 OK 59 100 - 59 - 3.0/550=13, 3.8/549=13...(16) HA SER 111 + H GLU 113 OK 56 100 - 56 - 3.0/550=12, 3.8/549=10...(17) Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 3 out of 24 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 - 100 - 3.0=100 HA GLU 113 + H GLU 413 OK 58 100 - 58 - 3.0/1268=9, 3821=8...(20) HD3 PRO 112 + H GLU 413 OK 52 100 - 53 - 1.8/549=11, 3.8/545=7...(18) HD3 PRO 112 - H GLU 113 OK 43 100 - 43 - 1.8/549=9, 3.8/545=7...(12) HA2 GLY 110 - H GLU 413 OK 18 87 - 21 - 3.6/537=5, 3718=4...(5) HA2 GLY 110 - H GLU 113 OK 18 87 - 20 - 3.6/537=4, 3718=4...(5) HA LEU 62 - H GLU 413 OK 16 83 - 19 - 4.0/1274=5, 4.0/1275=4...(4) HA LEU 62 - H GLU 113 OK 15 83 - 19 - 4.0/1274=5, 4.0/1275=4 HA ARG 66 - H GLU 113 lone 8 100 - 8 - HA ARG 66 - H GLU 413 lone 8 100 - 8 - HD3 PRO 58 - H GLU 413 lone 6 93 - 7 - HD3 PRO 58 - H GLU 113 lone 6 93 - 7 - HD2 PRO 97 - H GLU 413 lone 5 89 - 6 - HD2 PRO 97 - H GLU 113 lone 5 89 - 6 - HA VAL 104 - H GLU 113 lone 4 100 - 4 - HA VAL 104 - H GLU 413 lone 4 100 - 4 - HA LYS 80 - H GLU 413 lone 3 97 - 3 - HA LYS 80 - H GLU 113 lone 3 97 - 3 - HD2 PRO 126 - H GLU 413 lone 2 81 - 2 - HD2 PRO 126 - H GLU 113 lone 2 81 - 2 - HA3 GLY 94 - H GLU 113 lone 1 95 - 1 - HA3 GLY 94 - H GLU 413 lone 1 95 - 1 - 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): 2 out of 28 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 - 100 - 3.5=100 HA PRO 112 + H GLU 413 OK 57 100 - 57 - 3.6/549=10, 4.8/545=8...(17) HB3 SER 111 - H GLU 413 OK 44 92 - 48 - 1.8/550=13, 3.0/545=12...(8) HB3 SER 111 - H GLU 113 OK 42 92 - 45 - 1.8/550=12, 3.0/545=11...(8) QA GLY 127 - H GLU 113 OK 13 97 - 13 - 3.8/3499=6, ~288=3, 2.5/543=3 QA GLY 127 - H GLU 413 OK 13 97 - 13 - 3.8/3499=6, ~288=3, 2.5/543=3 HA GLN 59 - H GLU 113 poor 8 76 - 10 - 2.9/544=2, 2196/1274=1 HA GLN 59 - H GLU 413 poor 8 76 - 10 - 2.9/544=2, 2196/1274=1 HA GLN 82 - H GLU 113 lone 5 68 - 8 - 2.9/536=3, ~3822=1 HA GLN 82 - H GLU 413 lone 5 68 - 8 - 2.9/536=3, ~3822=1 HD2 PRO 75 - H GLU 413 lone 5 81 - 6 - 3.8/549=1, 2686/3.9=1 HD2 PRO 75 - H GLU 113 lone 5 81 - 6 - 3.8/549=1, 2686/3.9=1 HA PHE 92 - H GLU 113 lone 5 93 - 5 - HA GLN 105 - H GLU 413 lone 4 100 - 4 - HA GLN 105 - H GLU 113 lone 4 100 - 4 - HA PHE 92 - H GLU 413 lone 4 93 - 5 - HA GLN 91 - H GLU 113 lone 4 98 - 4 - HA GLN 91 - H GLU 413 lone 4 98 - 4 - QA GLY 121 - H GLU 413 lone 2 100 - 2 - QA GLY 121 - H GLU 113 lone 2 100 - 2 - HA ARG 46 - H GLU 113 lone 2 100 - 2 - HA ARG 46 - H GLU 413 lone 2 100 - 2 - QA GLY 106 - H GLU 413 lone 2 65 - 2 - QA GLY 106 - H GLU 113 lone 2 65 - 2 - HA GLN 71 - H GLU 113 lone 1 100 - 1 - HA GLN 71 - H GLU 413 lone 1 100 - 1 - HB3 SER 79 - H GLU 413 lone 1 87 - 1 - HB3 SER 79 - H GLU 113 lone 1 87 - 1 - Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 2 out of 16 assignments used, quality = 0.79: HD2 PRO 112 + H GLU 413 OK 60 99 - 61 - 3.8/545=10, 4.9/550=6...(21) HD2 PRO 112 + H GLU 113 OK 48 99 - 48 - 3.8/545=9, 3.0/1269=8...(15) HA ARG 74 - H GLU 413 lone 9 99 - 9 - 3799/3.9=2, 3802/3.9=2 HA ARG 74 - H GLU 113 lone 9 99 - 9 - 3799/3.9=2, 3802/3.9=2 HA PHE 50 - H GLU 113 lone 5 92 - 5 - 3799/3.9=1, 1036/3.5=1 HA PHE 50 - H GLU 413 lone 5 92 - 5 - 3799/3.9=1, 1036/3.6=1 HA GLN 64 - H GLU 413 lone 3 99 - 3 - HA ALA 102 - H GLU 413 lone 3 99 - 3 - HA GLN 64 - H GLU 113 lone 3 99 - 3 - HA ALA 102 - H GLU 113 lone 3 99 - 3 - HA GLU 99 - H GLU 113 lone 2 71 - 3 - HA GLU 99 - H GLU 413 lone 2 71 - 3 - HA ALA 63 - H GLU 413 lone 1 71 - 1 - HA TYR 52 - H GLU 413 lone 1 71 - 1 - HA TYR 52 - H GLU 113 lone 1 71 - 1 - HA ALA 63 - H GLU 113 lone 1 71 - 1 - Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 2 out of 14 assignments used, quality = 0.66: HB2 SER 111 + H GLU 413 OK 43 100 - 43 - 3.0/545=12, 3736=9...(8) HB2 SER 111 + H GLU 113 OK 40 100 - 40 - 3.0/545=12, 3736=8...(7) HA ALA 61 - H GLU 413 lone 5 100 - 5 - 2.1/1269=1 HA ALA 61 - H GLU 113 lone 5 100 - 5 - 2.1/1269=1 HA ARG 108 - H GLU 413 lone 4 100 - 4 - 4.8/3693=2 HA ARG 108 - H GLU 113 lone 4 100 - 4 - 4.8/3693=2 HA LEU 122 - H GLU 413 lone 4 100 - 4 - 3.9/1272=1 HA LEU 122 - H GLU 113 lone 4 100 - 4 - 3.9/1272=1 HA GLN 107 - H GLU 413 lone 2 90 - 2 - HA GLN 107 - H GLU 113 lone 2 90 - 2 - HB THR 56 - H GLU 413 lone 1 81 - 2 - HB THR 56 - H GLU 113 lone 1 81 - 2 - HA ARG 123 - H GLU 413 lone 1 92 - 1 - HA ARG 123 - H GLU 113 lone 1 92 - 1 - 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 - 3.0=100 HA SER 111 + H SER 411 OK 59 100 - 59 - 3726/4.0=9, 3723/4.0=9...(21) Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 3.87 A): 4 out of 12 assignments used, quality = 0.78: HA PRO 109 + H SER 411 OK 48 97 - 50 - 3.6/538=11, 3711/3.6=8...(15) HA PRO 109 + H SER 111 OK 46 97 - 48 - 560/4.6=13, 3711/3.6=8...(15) HA GLU 41 + H SER 411 OK 11 99 - 11 - 3711/3.6=1, 560/4.5=1, 3.0/542=1 HA GLU 41 + H SER 111 OK 11 99 - 11 - 3711/3.6=1, 560/4.6=1, 3.0/542=1 HA SER 79 - H SER 411 lone 2 63 - 3 - HA SER 79 - H SER 111 lone 2 63 - 3 - HB2 SER 79 - H SER 411 lone 2 63 - 3 - HB2 SER 79 - H SER 111 lone 2 63 - 3 - HA LEU 87 - H SER 411 lone 1 78 - 1 - HA LEU 87 - H SER 111 lone 1 78 - 1 - HA ALA 95 - H SER 411 lone 0 73 - 0 - HA ALA 95 - H SER 111 lone 0 73 - 0 - Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.70 A): 2 out of 14 assignments used, quality = 0.97: HB2 SER 111 + H SER 111 OK 93 100 - 93 - 3.8=91, 3734/4.8=6...(5) HB2 SER 111 + H SER 411 OK 53 100 - 53 - 3726/2.9=11, 3.0/551=10...(12) HA ARG 108 - H SER 411 OK 20 100 - 21 - 4.8/553=6, 3.8/3707=3...(8) HA ARG 108 - H SER 111 OK 20 100 - 20 - 4.8/553=6, 3.8/3707=3...(8) HA GLN 107 - H SER 111 lone 7 90 - 8 - 3.6/487=2, 3623=1 HA GLN 107 - H SER 411 lone 7 90 - 8 - 3.6/487=2 HA ALA 61 - H SER 411 lone 5 100 - 5 - 2.1/1261=1 HA ALA 61 - H SER 111 lone 5 100 - 5 - 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 1 81 - 2 - HB THR 56 - H SER 111 lone 1 81 - 2 - HA ARG 123 - H SER 411 lone 1 92 - 1 - HA ARG 123 - H SER 111 lone 1 92 - 1 - Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 4 out of 18 assignments used, quality = 0.90: HA GLU 114 + H SER 411 OK 58 100 - 59 - 2.5/3857=16, 3.0/563=13...(12) HA GLU 114 + H SER 111 OK 57 100 - 58 - 2.5/3857=15, 3.0/563=13...(12) HA GLU 85 + H SER 111 OK 27 98 - 28 - 2.5/3041=12, 4.2/3036=8 HA GLU 85 + H SER 411 OK 26 98 - 27 - 2.5/3041=11, 4.2/3036=8 HD2 PRO 58 - H SER 411 lone 9 98 - 10 - 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 - 6 - 3.0/1265=1 HA LEU 96 - H SER 111 lone 5 90 - 6 - 3.0/1265=1 HA ALA 42 - H SER 411 lone 2 76 - 2 - 2.1/1263=1 HA ALA 42 - H SER 111 lone 2 76 - 2 - 2.1/1263=1 HA TYR 52 - H SER 411 lone 1 85 - 1 - HA TYR 52 - H SER 111 lone 1 85 - 1 - HA LEU 68 - H SER 411 lone 1 92 - 1 - HA LEU 68 - H SER 111 lone 1 92 - 1 - HA2 GLY 39 - H SER 411 lone 1 83 - 1 - HA2 GLY 39 - H SER 111 lone 1 83 - 1 - HA ALA 63 - H SER 411 lone 1 85 - 1 - HA ALA 63 - H SER 111 lone 1 85 - 1 - Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 2 out of 24 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 - 100 - 3.8=100 HB3 SER 111 + H SER 411 OK 61 100 - 61 - 3723/2.9=12, 3.0/551=11...(13) HA PRO 112 - H SER 411 OK 40 93 - 43 - 4.8/551=7, 2.3/1261=7...(14) HA PRO 112 - H SER 111 OK 32 93 - 34 - 3731/3.0=6, 3.5/537=6...(11) HD2 PRO 75 - H SER 411 lone 7 99 - 7 - 2691/4.0=2 HD2 PRO 75 - H SER 111 lone 7 99 - 7 - 2691/3.8=2 HA GLN 105 - H SER 411 lone 4 83 - 5 - HA GLN 105 - H SER 111 lone 4 83 - 5 - HA ILE 100 - H SER 411 lone 2 89 - 3 - HA ILE 100 - H SER 111 lone 2 89 - 2 - HA PHE 92 - H SER 411 lone 2 100 - 2 - HA PHE 92 - H SER 111 lone 2 100 - 2 - HB3 SER 79 - H SER 411 lone 2 100 - 2 - HB3 SER 79 - H SER 111 lone 2 100 - 2 - QA GLY 127 - H SER 411 lone 2 68 - 2 - QA GLY 127 - H SER 111 lone 2 68 - 2 - HA GLN 91 - H SER 411 lone 1 73 - 2 - QA GLY 121 - H SER 411 lone 1 89 - 1 - HA GLN 91 - H SER 111 lone 1 73 - 2 - QA GLY 121 - H SER 111 lone 1 89 - 1 - HA ARG 46 - H SER 411 lone 1 95 - 1 - HA ARG 46 - H SER 111 lone 1 95 - 1 - HA GLN 71 - H SER 411 lone 1 92 - 1 - HA GLN 71 - H SER 111 lone 1 92 - 1 - Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 4 out of 32 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 - 100 - 3.6=100 HD3 PRO 112 + H SER 111 OK 66 97 - 68 - 4.8=43, ~3732=7...(12) HD3 PRO 112 + H SER 411 OK 56 97 - 58 - 3764/2.9=11, 3.8/551=8...(16) HA2 GLY 110 + H SER 411 OK 50 100 - 51 - 3.0/538=12, 3717=10...(12) HA GLU 113 - H SER 411 OK 25 87 - 29 - 3.6/563=9, 3.0/537=7...(7) HA GLU 113 - H SER 111 OK 24 87 - 28 - 3.6/563=9, 3.0/537=6...(7) HD3 PRO 58 - H SER 411 lone 7 100 - 7 - 1.8/555=1, 3.0/1259=1 HD3 PRO 58 - H SER 111 lone 7 100 - 7 - 1.8/555=1, 3.0/1259=1 HD2 PRO 97 - H SER 411 lone 4 100 - 4 - HD2 PRO 97 - H SER 111 lone 4 100 - 4 - QA GLY 128 - H SER 411 lone 4 78 - 5 - 3499/4.5=1 QA GLY 128 - H SER 111 lone 4 78 - 5 - 3499/4.6=1 HA GLU 81 - H SER 111 lone 3 89 - 3 - 3.6/541=1 HA GLU 81 - H SER 411 lone 3 89 - 3 - 3.6/541=1 HA VAL 104 - H SER 411 lone 2 85 - 3 - HA VAL 104 - 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 - HA ARG 66 - H SER 411 lone 2 90 - 2 - HA ARG 66 - H SER 111 lone 2 90 - 2 - HD2 PRO 126 - H SER 411 lone 1 99 - 1 - HD3 PRO 98 - H SER 411 lone 2 85 - 2 - HD2 PRO 126 - H SER 111 lone 1 99 - 1 - HD3 PRO 98 - H SER 111 lone 1 85 - 2 - HA LYS 80 - H SER 411 lone 1 68 - 2 - HA LYS 80 - H SER 111 lone 1 68 - 2 - HD2 PRO 40 - H SER 411 lone 1 60 - 1 - HD2 PRO 40 - H SER 111 lone 1 60 - 1 - HA3 GLY 94 - H SER 411 lone 0 63 - 1 - HA3 GLY 94 - H SER 111 lone 0 63 - 0 - Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.83: HA SER 111 + H GLY 410 OK 64 90 - 71 - 3.0/538=19, 551/4.5=11...(20) HA SER 111 + H GLY 110 OK 52 90 - 58 - 3.0/538=21, 3.0/3736=9...(17) Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.06 A): 2 out of 12 assignments used, quality = 0.80: HA PRO 109 + H GLY 110 OK 69 97 - 72 - 3.6=63, 3711/3.0=6...(7) HA PRO 109 + H GLY 410 OK 35 97 - 36 - 3693=11, 3711/3.0=6...(11) HA GLU 41 - H GLY 410 lone 7 99 - 7 - 3687/4.0=1 HA GLU 41 - H GLY 110 lone 6 99 - 6 - 3687/4.1=1 HA SER 79 - H GLY 410 lone 1 63 - 2 - HA SER 79 - H GLY 110 lone 1 63 - 2 - HB2 SER 79 - H GLY 410 lone 1 63 - 2 - HB2 SER 79 - H GLY 110 lone 1 63 - 2 - HA LEU 87 - H GLY 410 lone 0 78 - 0 - HA LEU 87 - H GLY 110 lone 0 78 - 0 - HA ALA 95 - H GLY 410 lone 0 73 - 0 - HA ALA 95 - H GLY 110 lone 0 73 - 0 - Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 3 out of 16 assignments used, quality = 0.96: HA3 GLY 110 + H GLY 110 OK 90 90 - 100 - 3.0=100 HB2 SER 111 + H GLY 410 OK 38 95 - 41 - 3.8/538=9, 3.0/559=8...(12) HA3 GLY 110 + H GLY 410 OK 36 90 - 40 - 3.6/538=9, 3720=9...(10) HB2 SER 111 - H GLY 110 OK 33 95 - 35 - 3.8/538=9, 3.0/559=6...(10) HA ARG 108 - H GLY 110 poor 10 85 - 12 - 4.8/560=9, 554/4.6=1 HA ARG 108 - H GLY 410 lone 6 85 - 8 - 4.8/560=4, 554/4.5=1 HA ALA 61 - H GLY 410 lone 2 83 - 2 - HB THR 56 - H GLY 110 lone 1 99 - 1 - HB THR 56 - H GLY 410 lone 1 99 - 1 - HA ALA 61 - H GLY 110 lone 1 83 - 2 - HA ALA 55 - H GLY 110 lone 1 89 - 1 - HA ALA 55 - H GLY 410 lone 1 89 - 1 - HA LEU 122 - H GLY 410 lone 1 93 - 1 - HA LEU 122 - H GLY 110 lone 1 93 - 1 - HA ARG 123 - H GLY 410 lone 0 57 - 1 - HA ARG 123 - H GLY 110 lone 0 57 - 1 - Peak 562 from n15no.peaks (3.82, 8.92, 107.40 ppm; 3.29 A): 2 out of 32 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 - 100 - 3.0=100 HA2 GLY 110 + H GLY 410 OK 46 100 - 46 - 3718=10, 3.6/538=8...(13) HD3 PRO 112 - H GLY 410 OK 35 97 - 36 - 3.8/559=6, 4.8/538=6...(13) HD3 PRO 112 - H GLY 110 OK 32 97 - 33 - 4.8/538=6, 3.8/559=5...(12) HA GLU 113 - H GLY 410 OK 16 87 - 18 - 3.6/539=4, 3.0/1255=2...(6) HA GLU 113 - H GLY 110 OK 16 87 - 18 - 3.6/539=4, 3821=2...(5) HD3 PRO 58 - H GLY 410 lone 4 100 - 4 - HD3 PRO 58 - H GLY 110 lone 4 100 - 4 - HD2 PRO 97 - H GLY 410 lone 2 100 - 2 - HD2 PRO 97 - H GLY 110 lone 2 100 - 2 - QA GLY 128 - H GLY 410 lone 2 78 - 3 - 3499=1 QA GLY 128 - H GLY 110 lone 2 78 - 3 - 3499=1 HA GLU 81 - H GLY 410 lone 2 89 - 2 - HA GLU 81 - H GLY 110 lone 2 89 - 2 - HA VAL 104 - H GLY 410 lone 2 85 - 2 - HA VAL 104 - H GLY 110 lone 2 85 - 2 - HD2 PRO 126 - H GLY 410 lone 1 99 - 1 - HD2 PRO 126 - H GLY 110 lone 1 99 - 1 - HD3 PRO 98 - H GLY 410 lone 1 85 - 1 - HD3 PRO 98 - H GLY 110 lone 1 85 - 1 - HA ARG 66 - H GLY 410 lone 1 90 - 1 - HA ARG 66 - H GLY 110 lone 1 90 - 1 - HA GLU 54 - H GLY 410 lone 1 92 - 1 - HA GLU 54 - H GLY 110 lone 1 92 - 1 - HA ARG 48 - H GLY 410 lone 1 87 - 1 - HA ARG 48 - H GLY 110 lone 1 87 - 1 - HA LYS 80 - H GLY 410 lone 1 68 - 1 - HA LYS 80 - H GLY 110 lone 1 68 - 1 - HD2 PRO 40 - H GLY 410 lone 0 60 - 1 - HD2 PRO 40 - H GLY 110 lone 0 60 - 1 - HA3 GLY 94 - H GLY 410 lone 0 63 - 0 - HA3 GLY 94 - H GLY 110 lone 0 63 - 0 - Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 3.92 A): 4 out of 4 assignments used, quality = 0.89: H SER 111 + H GLU 414 OK 63 100 - 63 - 541=17, 3857/3.3=12...(16) H SER 111 + H GLU 114 OK 62 100 - 62 - 541=17, 3857/3.4=12...(18) H GLN 107 + H GLU 414 OK 13 99 - 12 - 3857/3.3=3, 3868/5.0=2...(4) H GLN 107 + H GLU 114 OK 12 99 - 12 - 3857/3.4=3, 3868/5.0=2...(4) Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 4 out of 4 assignments used, quality = 0.96: H GLU 113 + H ALA 415 OK 59 100 - 60 - 543=13, 3.5/3804=8...(16) H GLU 113 + H ALA 115 OK 57 100 - 57 - 543=12, 4.7/534=9...(16) H GLY 110 + H ALA 415 OK 51 97 - 53 - 4.6/566=9, 3.6/573=9...(12) H GLY 110 + H ALA 115 OK 51 97 - 53 - 4.6/566=9, 3.6/573=9...(12) Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 6 out of 12 assignments used, quality = 0.85: H ALA 116 + H ALA 115 OK 59 100 - 59 - 4.6=33, 3.7/1284=13...(11) H ALA 116 + H ALA 415 OK 38 100 - 39 - 630=11, 2.9/1285=5...(9) H LEU 89 + H ALA 115 OK 14 100 - 14 - 1691/2.9=2, 3874/3.6=2...(6) H LEU 89 + H ALA 415 OK 14 100 - 14 - 1691/2.9=2, 4.7/1287=1...(7) H GLN 59 + H ALA 415 OK 11 85 - 13 - 1691/2.9=2, 3874/3.6=2...(4) H GLN 59 + H ALA 115 OK 11 85 - 13 - 1691/2.9=2, 3874/3.6=2...(4) H LEU 68 - H ALA 115 lone 6 100 - 5 - 630=1 H LEU 68 - H ALA 415 lone 6 100 - 5 - 630=1 H GLN 101 - H ALA 115 lone 5 96 - 5 - H GLN 101 - H ALA 415 lone 5 96 - 5 - H GLY 127 - H ALA 115 lone 2 85 - 2 - H GLY 127 - H ALA 415 lone 2 85 - 2 - Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 3 out of 4 assignments used, quality = 0.82: H SER 111 + H ALA 415 OK 56 100 - 56 - 542=16, 3857/4.0=10...(14) H SER 111 + H ALA 115 OK 55 100 - 55 - 542=16, 3857/3.9=10...(13) H GLN 107 + H ALA 415 OK 10 99 - 10 - 3857/4.0=3, 563/4.6=2 H GLN 107 - H ALA 115 lone 10 99 - 10 - 3857/3.9=2, 563/4.6=2 Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 7 out of 24 assignments used, quality = 0.92: HA GLU 113 + H ALA 415 OK 41 100 - 41 - 3.6/534=9, 3.0/543=8...(12) HA GLU 113 + H ALA 115 OK 37 100 - 38 - 3.6/534=12, 3.0/543=8...(10) HD3 PRO 112 + H ALA 415 OK 33 100 - 33 - 4.8/566=8, 3.6/3804=8...(6) HD3 PRO 112 + H ALA 115 OK 33 100 - 33 - 4.8/566=8, 3.6/3804=8...(6) HA2 GLY 110 + H ALA 415 OK 24 87 - 28 - 3.6/566=12, 3.0/540=7...(7) HA2 GLY 110 + H ALA 115 OK 24 87 - 28 - 3.6/566=11, 3.0/540=7...(7) HD3 PRO 58 + H ALA 415 OK 20 93 - 21 - 1.8/568=3, 3.0/1281=3...(7) HA LEU 62 - H ALA 415 OK 20 83 - 24 - 4.0/1288=8, 3.7/1284=3...(9) HA LEU 62 - H ALA 115 OK 20 83 - 24 - 4.0/1288=8, 3.7/1284=3...(9) HD3 PRO 58 - H ALA 115 OK 19 93 - 21 - 3.0/1281=3, 1.8/568=3...(7) HA VAL 104 - H ALA 415 lone 7 100 - 7 - HA VAL 104 - H ALA 115 lone 7 100 - 7 - HD2 PRO 97 - H ALA 415 lone 7 89 - 7 - 4.7/3356=2, 4.7/1286=1 HD2 PRO 97 - H ALA 115 lone 7 89 - 7 - 4.7/3356=2, 4.7/1286=1 HA ARG 66 - H ALA 415 lone 6 100 - 6 - HA ARG 66 - H ALA 115 lone 6 100 - 6 - HD2 PRO 126 - H ALA 415 lone 3 81 - 3 - HD2 PRO 126 - H ALA 115 lone 3 81 - 3 - HA LYS 80 - H ALA 415 lone 2 97 - 2 - HA LYS 80 - H ALA 115 lone 2 97 - 2 - HA3 GLY 94 - H ALA 415 lone 1 95 - 1 - HA3 GLY 94 - H ALA 115 lone 1 95 - 1 - HA GLU 54 - H ALA 415 lone 1 57 - 2 - 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 51 100 - 51 - 3873=10, 3.0/534=9...(15) HD2 PRO 58 - H ALA 415 OK 17 100 - 17 - 2181/4.6=3, 3.0/1281=3...(6) HD2 PRO 58 - H ALA 115 OK 16 100 - 16 - 2181/4.6=3, 3.0/1281=2...(6) HA GLU 85 - H ALA 415 lone 7 90 - 7 - 324/4.0=1 HA LEU 96 - H ALA 415 lone 7 76 - 9 - 3.7/3356=2, 3.0/1286=1 HA GLU 85 - H ALA 115 lone 7 90 - 7 - 324/3.9=1 HA LEU 96 - H ALA 115 lone 7 76 - 9 - 3.7/3356=2, 3.0/1286=1 HA LEU 68 - H ALA 415 lone 3 78 - 4 - 3.0/565=1 HA LEU 68 - H ALA 115 lone 3 78 - 4 - 3.0/565=1 HA TYR 52 - H ALA 415 lone 2 96 - 2 - HA TYR 52 - H ALA 115 lone 2 96 - 2 - HA ALA 63 - H ALA 415 lone 1 96 - 1 - HA ALA 63 - H ALA 115 lone 1 96 - 1 - HA2 GLY 39 - H ALA 415 lone 1 65 - 1 - HA2 GLY 39 - H ALA 115 lone 1 65 - 1 - Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A): 1 out of 24 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 - 100 - 3.0=100 HA ALA 115 - H ALA 415 OK 27 95 - 29 - 2.1/1284=7, 3.6/630=5...(10) HA ALA 116 - H ALA 115 OK 26 71 - 37 - 3.0/630=9, 2.1/1285=9...(11) HA ALA 116 - H ALA 415 OK 20 71 - 28 - 2.1/1285=6, 3.0/630=6...(9) HA GLN 59 - H ALA 415 OK 13 99 - 13 - 2.9/565=2, 2209/4.6=2...(4) HA GLN 59 - H ALA 115 OK 12 99 - 13 - 2.9/565=2, 2209/4.6=1...(4) HA LEU 89 - H ALA 415 OK 10 93 - 11 - 3.0/565=2, 3.9/1287=2...(4) HA LEU 89 - H ALA 115 poor 10 93 - 11 - 3.0/565=2, 3.9/1287=2...(4) QA GLY 106 - H ALA 415 lone 4 100 - 4 - 2.6/566=2 QA GLY 106 - H ALA 115 lone 4 100 - 4 - 2.6/566=2 HA GLN 82 - H ALA 415 lone 3 100 - 3 - HA GLN 82 - H ALA 115 lone 3 100 - 3 - HA GLN 91 - H ALA 415 lone 2 83 - 2 - HA GLN 91 - H ALA 115 lone 2 83 - 2 - QA GLY 121 - H ALA 415 lone 2 65 - 3 - QA GLY 121 - H ALA 115 lone 2 65 - 3 - HA GLN 105 - H ALA 415 lone 2 73 - 3 - HA GLN 105 - H ALA 115 lone 2 73 - 3 - QA GLY 127 - H ALA 415 lone 2 87 - 2 - QA GLY 127 - H ALA 115 lone 2 87 - 2 - QD PRO 38 - H ALA 415 lone 1 78 - 1 - QD PRO 38 - H ALA 115 lone 1 78 - 1 - HA GLN 71 - H ALA 415 lone 0 60 - 1 - HA GLN 71 - H ALA 115 lone 0 60 - 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 45 97 - 46 - 3872=8, 2.5/3858=7...(17) HD2 PRO 58 - H GLU 414 OK 17 99 - 17 - 509/3.3=2, 3.0/1276=2...(5) HD2 PRO 58 - H GLU 114 OK 16 99 - 17 - 509/3.4=2, 3.0/1276=2...(5) HA GLU 85 - H GLU 414 lone 7 73 - 10 - 2.5/3042=2, 509/3.3=1 HA GLU 85 - H GLU 114 lone 7 73 - 10 - 2.5/3042=2 HA TYR 52 - H GLU 114 lone 3 100 - 3 - HA TYR 52 - H GLU 414 lone 3 100 - 3 - HA ALA 63 - H GLU 414 lone 1 100 - 1 - HA ALA 63 - H GLU 114 lone 1 100 - 1 - HA GLN 64 - H GLU 414 lone 1 76 - 1 - HA GLN 64 - H GLU 114 lone 1 76 - 1 - Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 2 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 50 100 - 50 - 3.0/536=11, 3822=8...(13) HD3 PRO 112 - H GLU 414 OK 37 96 - 38 - 3.8/572=9, 4.8/563=8...(9) HD3 PRO 112 - H GLU 114 OK 36 96 - 38 - 3.8/572=9, 4.8/563=8...(9) HA2 GLY 110 - H GLU 414 OK 21 71 - 30 - 3.6/563=11, 3.0/539=7...(8) HA2 GLY 110 - H GLU 114 OK 21 71 - 30 - 3.6/563=11, 3.0/539=7...(8) HD3 PRO 58 - H GLU 414 OK 19 81 - 24 - 1.8/570=4, 3.0/1276=3...(12) HD3 PRO 58 - H GLU 114 OK 19 81 - 24 - 1.8/570=4, 3.0/1276=3...(12) HA LEU 62 - H GLU 414 lone 7 95 - 7 - 4.0/8217=1, 567/4.6=1 HA LEU 62 - H GLU 114 lone 7 95 - 7 - 4.0/8217=1, 567/4.6=1 HA ARG 66 - H GLU 114 lone 6 99 - 6 - HA ARG 66 - H GLU 414 lone 6 99 - 6 - HA VAL 104 - H GLU 114 lone 4 100 - 4 - HA VAL 104 - H GLU 414 lone 4 100 - 4 - HD2 PRO 97 - H GLU 114 lone 4 73 - 5 - HD2 PRO 97 - H GLU 414 lone 4 73 - 5 - HA LYS 80 - H GLU 114 lone 2 100 - 2 - HA LYS 80 - H GLU 414 lone 2 100 - 2 - HA3 GLY 94 - H GLU 114 lone 1 99 - 1 - HA3 GLY 94 - H GLU 414 lone 1 99 - 1 - HD2 PRO 126 - H GLU 414 lone 1 63 - 1 - HD2 PRO 126 - H GLU 114 lone 1 63 - 1 - Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 2 out of 2 assignments used, quality = 0.81: HA SER 111 + H GLU 414 OK 57 100 - 57 - 3.0/563=18, 545/4.6=15...(13) HA SER 111 + H GLU 114 OK 56 100 - 56 - 3.0/563=18, 545/4.7=14...(13) Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 4 out of 12 assignments used, quality = 0.80: HA PRO 109 + H ALA 415 OK 50 100 - 51 - 2.3/1283=8, 3.6/540=8...(14) HA PRO 109 + H ALA 115 OK 50 100 - 50 - 2.3/1283=8, 3.6/540=8...(13) HA GLU 41 + H ALA 415 OK 10 100 - 10 - 3856/4.0=4 HA GLU 41 + H ALA 115 OK 10 100 - 10 - 3856/3.9=4 HA PRO 126 - H ALA 415 lone 3 60 - 4 - HA PRO 126 - H ALA 115 lone 3 60 - 4 - HA SER 79 - H ALA 415 lone 2 81 - 3 - HA SER 79 - H ALA 115 lone 2 81 - 3 - HB2 SER 79 - H ALA 415 lone 2 81 - 3 - HB2 SER 79 - H ALA 115 lone 2 81 - 3 - HA LEU 87 - H ALA 415 lone 2 60 - 3 - 4.0/1287=1 HA LEU 87 - H ALA 115 lone 2 60 - 3 - Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.52 A): 0 out of 10 assignments used, low quality = 0.36: H LEU 118 - H ALA 117 OK 28 100 - 28 - 4.6=16, 1304/2.9=10, 586/3.6=1 H LEU 118 - H ALA 417 OK 11 100 - 11 - 3.6/1695=3, 1304/2.9=2...(4) H GLU 114 - H ALA 117 lone 6 98 - 6 - 3.0/577=2 H GLU 114 - H ALA 417 lone 6 98 - 6 - 3.0/577=2 H GLN 82 - H ALA 417 lone 3 97 - 3 - 3904/2.9=1 H GLN 82 - H ALA 117 lone 3 97 - 3 - 3904/2.9=1 H ALA 43 - H ALA 117 lone 1 83 - 1 - H ALA 43 - H ALA 417 lone 1 83 - 1 - HE21 GLN 71 - H ALA 117 lone 1 71 - 1 - HE21 GLN 71 - H ALA 417 lone 1 71 - 1 - Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 6 out of 28 assignments used, quality = 0.72: HD3 PRO 58 + H ALA 417 OK 29 99 - 30 - 1.8/577=6, 1623/3.6=6...(7) HD3 PRO 58 + H ALA 117 OK 29 99 - 29 - 1.8/577=6, 1623/3.6=6...(7) HA GLU 113 + H ALA 117 OK 16 71 - 23 - 3842/3.6=5, 3.6/574=4...(8) HA GLU 113 + H ALA 417 OK 16 71 - 23 - 3842/3.6=5, 3.6/574=4...(8) HD3 PRO 112 + H ALA 417 OK 11 89 - 12 - 3.0/1293=2, 1623/3.6=2...(5) HD3 PRO 112 + H ALA 117 OK 11 89 - 12 - 3.0/1293=2, 1623/3.6=2...(5) HD2 PRO 97 - H ALA 417 lone 8 100 - 8 - 1623/3.6=1 HD2 PRO 97 - H ALA 117 lone 8 100 - 8 - 1623/3.6=1 HA GLU 81 - H ALA 417 lone 7 97 - 7 - 3.6/574=2, 3.0/1293=1 HA GLU 81 - H ALA 117 lone 7 97 - 7 - 3.6/574=2, 3.0/1293=1 HA GLU 54 - H ALA 417 lone 6 99 - 6 - 2183/57=1, 2183/57=1 HA GLU 54 - H ALA 117 lone 6 99 - 6 - 2183/57=1, 2183/57=1 HD3 PRO 98 - H ALA 417 lone 5 96 - 6 - HD3 PRO 98 - H ALA 117 lone 5 96 - 6 - HA ARG 66 - H ALA 417 lone 5 76 - 7 - 4.7/1292=1 HA ARG 66 - H ALA 117 lone 5 76 - 7 - 4.7/1292=1 HA ARG 48 - H ALA 417 lone 3 97 - 3 - 2001/4.6=2 HA ARG 48 - H ALA 117 lone 3 97 - 3 - 2001/4.6=2 HD2 PRO 40 - H ALA 417 lone 3 78 - 4 - HD2 PRO 40 - H ALA 117 lone 3 78 - 4 - HA2 GLY 110 - H ALA 417 lone 3 100 - 3 - HA2 GLY 110 - H ALA 117 lone 3 100 - 3 - HD2 PRO 126 - H ALA 417 lone 2 100 - 2 - HD2 PRO 126 - H ALA 117 lone 2 100 - 2 - HA VAL 104 - H ALA 117 lone 1 68 - 2 - HA VAL 104 - H ALA 417 lone 1 68 - 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 34 96 - 36 - 2.1/1294=11, 3.0/631=7...(10) HA ALA 115 - H ALA 117 OK 19 73 - 26 - 3.6/631=10, 2.1/1295=10...(4) HA ALA 115 - H ALA 417 OK 16 73 - 22 - 2.1/1295=8, 3.6/631=6...(5) HA LEU 89 - H ALA 417 OK 11 76 - 15 - 3.0/533=3, 3.0/1889=2...(6) HA LEU 89 - H ALA 117 OK 11 76 - 14 - 3.0/533=3, 3.0/1889=2...(6) HA LEU 65 - H ALA 417 lone 5 100 - 5 - 3.0/202=1 HA LEU 65 - H ALA 117 lone 5 100 - 5 - 3.0/202=1 HD2 PRO 98 - H ALA 417 lone 3 92 - 3 - HD2 PRO 98 - H ALA 117 lone 3 92 - 3 - QD PRO 38 - H ALA 417 lone 2 92 - 2 - QD PRO 38 - H ALA 117 lone 2 92 - 2 - Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 3.70 A): 4 out of 16 assignments used, quality = 0.46: HD2 PRO 58 + H ALA 417 OK 15 83 - 18 - 1.8/575=4, 3.0/1290=4...(6) HD2 PRO 58 + H ALA 117 OK 15 83 - 18 - 1.8/575=4, 3.0/1290=3...(6) HA GLU 114 + H ALA 117 OK 14 73 - 19 - 4.9/1295=4, 3.0/574=4...(7) HA GLU 114 + H ALA 417 OK 13 73 - 18 - 3.0/574=4, 4.9/1295=4...(6) HA TYR 52 - H ALA 417 lone 8 97 - 9 - 2.5/1289=3, 5.7/57=2 HA TYR 52 - H ALA 117 lone 8 97 - 9 - 2.5/1289=3, 5.7/57=2 HA GLN 64 - H ALA 417 lone 6 98 - 6 - HA GLN 64 - H ALA 117 lone 6 98 - 6 - HA ALA 63 - H ALA 417 lone 5 97 - 5 - 2.1/1699=1 HA ALA 63 - H ALA 117 lone 5 97 - 5 - 2.1/1699=1 HD2 PRO 112 - H ALA 417 lone 4 78 - 5 - 3.0/1293=2, 1.8/575=2 HD2 PRO 112 - H ALA 117 lone 4 78 - 5 - 3.0/1293=2, 1.8/575=2 HA ARG 74 - H ALA 417 lone 1 81 - 1 - HA ARG 74 - H ALA 117 lone 1 81 - 1 - HA ALA 102 - H ALA 417 lone 0 81 - 1 - HA ALA 102 - H ALA 117 lone 0 81 - 1 - 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 31 96 - 33 - 3902=8, 2.1/1695=8...(11) HA GLU 53 - H ALA 417 lone 7 100 - 7 - 3902=2 HA GLU 53 - H ALA 117 lone 7 100 - 7 - 3902=2 HA GLU 67 - H ALA 417 lone 7 89 - 7 - 2248=1, 1624/3.6=1 HA GLU 67 - H ALA 117 lone 6 89 - 7 - 2248=1, 1624/3.6=1 HA GLU 60 - H ALA 417 lone 6 99 - 6 - 1624/3.6=1, 2248=1 HA GLU 60 - H ALA 117 lone 5 99 - 5 - 1624/3.6=1, 2248=1 HA2 GLY 57 - H ALA 417 lone 5 81 - 6 - 3.7/577=2, 3.7/575=2, 1624/3.6=1 HA2 GLY 57 - H ALA 117 lone 5 81 - 6 - 3.7/577=2, 3.7/575=2, 1624/3.6=1 HA THR 56 - H ALA 417 lone 2 73 - 2 - HA THR 56 - H ALA 117 lone 2 73 - 2 - HA3 GLY 39 - H ALA 417 lone 1 87 - 1 - HA3 GLY 39 - H ALA 117 lone 1 87 - 1 - Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.24 A): 6 out of 6 assignments used, quality = 0.69: H ARG 44 + H ALA 42 OK 35 87 - 41 - 121/4.6=12, 3.0/702=8...(7) H ARG 44 + H ALA 342 OK 22 87 - 26 - 121/4.5=5, 3.0/702=5...(7) H GLU 54 + H ALA 42 OK 13 99 - 13 - 3.6/3903=3, 121/4.6=2...(6) H GLU 54 + H ALA 342 OK 13 99 - 13 - 3.6/3903=3, 160/3.6=2...(6) H GLU 53 + H ALA 42 OK 11 100 - 11 - 3.0/3903=4, 3.8/701=2...(5) H GLU 53 + H ALA 342 OK 11 100 - 11 - 3.0/3903=4, 3.8/701=2...(4) 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 - 2.9=100 HA ALA 43 - H ALA 42 OK 33 100 - 33 - 4.9/700=9, 2.1/1654=6...(10) HA ALA 43 - H ALA 342 OK 14 100 - 14 - 3.6/579=3, 2.1/1654=2...(6) HA ALA 42 - H ALA 342 OK 10 99 - 11 - 2.1/700=3, 32/2.9=2, 1577=1 HA2 GLY 39 - H ALA 342 lone 8 97 - 8 - 1504/2.9=3, ~1510=2, ~646=1 HA2 GLY 39 - H ALA 42 lone 8 97 - 8 - 1504/2.9=3, ~1510=2, ~646=1 HA GLU 85 - H ALA 42 lone 2 81 - 3 - HA GLU 85 - H ALA 342 lone 2 81 - 3 - HA LEU 68 - H ALA 42 lone 2 92 - 2 - HA LEU 68 - H ALA 342 lone 2 92 - 2 - HA LEU 96 - H ALA 342 lone 1 93 - 1 - HA LEU 96 - H ALA 42 lone 1 93 - 1 - 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 119 OK 60 99 - 61 - 3973/4.0=16, 131=12...(19) QE PHE 92 + H VAL 419 OK 60 99 - 61 - 3973/4.0=16, 131=12...(19) HD2 HIS 51 + H VAL 419 OK 13 83 - 16 - 65/4.6=8, 3977/4.0=2...(4) HD2 HIS 51 + H VAL 119 OK 13 83 - 16 - 65/4.6=8, 3977/4.0=2...(4) 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 70 100 - 70 - 3964=15, 3.2/1312=12...(17) Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.60 A): 6 out of 20 assignments used, quality = 0.65: HA ALA 116 + H VAL 419 OK 23 87 - 27 - 2.1/1660=13, 3883/4.0=4...(6) HA ALA 116 + H VAL 119 OK 22 87 - 25 - 2.1/1660=12, 3883/4.0=3...(6) HA ALA 115 + H VAL 419 OK 15 99 - 15 - 586/4.6=3, 3942/4.9=2...(5) QD PRO 38 + H VAL 419 OK 13 92 - 14 - 3960/4.0=3, 3959/4.0=2...(5) QD PRO 38 + H VAL 119 OK 12 92 - 13 - 3960/3.9=3, 3959/4.0=2...(5) HA ALA 115 + H VAL 119 OK 12 99 - 12 - 586/4.6=3, 3883/4.0=1...(4) HA LEU 89 - H VAL 419 lone 7 99 - 7 - HA LEU 89 - H VAL 119 lone 7 99 - 7 - HA GLN 59 - H VAL 419 lone 6 95 - 7 - 3.8/1308=2 QA GLY 106 - H VAL 419 lone 5 98 - 5 - 3942/4.9=2, 3937/4.9=1 HA GLN 82 - H VAL 419 lone 5 97 - 5 - 3.4/1308=1, 3942/4.9=1 HA LEU 65 - H VAL 419 lone 5 71 - 6 - 1759/4.0=1, 3959/4.0=1 HA LEU 65 - H VAL 119 lone 4 71 - 6 - 3959/4.0=1, 1759/4.0=1 HA GLN 59 - H VAL 119 lone 4 95 - 4 - 3.8/1308=1 HA GLN 91 - H VAL 419 lone 3 65 - 5 - 3.6/420=1 QA GLY 106 - H VAL 119 lone 3 98 - 3 - HA GLN 91 - H VAL 119 lone 3 65 - 4 - 3.6/420=1 HA GLN 82 - H VAL 119 lone 2 97 - 2 - QA GLY 127 - H VAL 419 lone 1 71 - 1 - QA GLY 127 - H VAL 119 lone 0 71 - 1 - Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 2 out of 18 assignments used, quality = 0.96: HA LEU 118 + H VAL 119 OK 92 92 - 100 - 3.6=100 HA LEU 118 + H VAL 419 OK 45 92 - 49 - 3.0/531=12, 3.0/1311=10...(10) HA GLU 67 - H VAL 419 lone 6 100 - 6 - 2.5/1310=1 HA GLU 67 - H VAL 119 lone 5 100 - 5 - 2.5/1310=1 HA ARG 103 - H VAL 419 lone 5 71 - 7 - 3558/4.6=2, 531/4.6=1...(4) HA ARG 103 - H VAL 119 lone 4 71 - 6 - 3558/4.6=2, 531/4.6=1, 888/4.9=1 HA3 GLY 39 - H VAL 419 lone 3 100 - 3 - 1510/4.6=1 HA3 GLY 39 - H VAL 119 lone 3 100 - 3 - 1510/4.6=1 HA LEU 86 - H VAL 419 lone 2 89 - 2 - HA GLU 60 - H VAL 419 lone 2 90 - 2 - HA GLU 60 - H VAL 119 lone 2 90 - 2 - HA LEU 86 - H VAL 119 lone 2 89 - 2 - HA GLU 53 - H VAL 419 lone 2 68 - 2 - HA GLU 53 - H VAL 119 lone 2 68 - 2 - HA2 GLY 57 - H VAL 419 lone 1 100 - 1 - HA GLU 76 - H VAL 419 lone 1 93 - 1 - HA2 GLY 57 - H VAL 119 lone 1 100 - 1 - HA GLU 76 - H VAL 119 lone 1 93 - 1 - Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A): 4 out of 40 assignments used, quality = 0.64: HA ALA 115 + H LEU 418 OK 26 99 - 27 - 3895=5, 3.0/534=5...(9) HA ALA 115 + H LEU 118 OK 25 99 - 25 - 3.0/534=5, 3895=5...(9) HA ALA 116 + H LEU 118 OK 22 87 - 26 - 3.6/574=15, 3895=4, 584/4.6=3 HA ALA 116 + H LEU 418 OK 16 87 - 19 - 3.6/574=6, 3895=4, 584/4.6=3 QA GLY 106 - H LEU 418 lone 7 98 - 8 - 3942/4.8=2, 4.4/3622=2 QA GLY 106 - H LEU 118 lone 7 98 - 7 - 3942/4.8=2, 4.4/3622=2 HA GLN 59 - H LEU 418 lone 6 95 - 7 - 2216/4.6=2 HA GLN 59 - H LEU 118 lone 5 95 - 6 - 2216/4.6=2 HA GLN 82 - H LEU 418 lone 5 97 - 5 - 3942/4.8=1 HA LEU 89 - H LEU 418 lone 4 99 - 4 - HA GLN 82 - H LEU 118 lone 4 97 - 4 - 3942/4.8=1 HA LEU 89 - H LEU 118 lone 4 99 - 4 - QD PRO 38 - H LEU 418 lone 4 92 - 4 - 584/4.6=2 HA GLN 91 - H LEU 418 lone 4 65 - 6 - 3.0/531=2, ~1152=2 HA GLN 91 - H LEU 118 lone 4 65 - 5 - 3.0/531=2, ~1152=2 QD PRO 38 - H LEU 118 lone 3 92 - 4 - 584/4.6=1 HA LEU 65 - H LEU 418 lone 2 71 - 3 - HA LEU 65 - H LEU 118 lone 2 71 - 3 - HA ALA 115 - H ARG 423 lone 1 45 - 3 - HA ALA 115 - H ARG 123 lone 1 45 - 2 - QA GLY 106 - H ARG 423 lone 1 43 - 2 - QA GLY 106 - H ARG 123 lone 1 43 - 2 - QA GLY 127 - H LEU 418 lone 1 71 - 1 - QA GLY 127 - H LEU 118 lone 1 71 - 1 - HA GLN 59 - H ARG 423 lone 1 40 - 2 - HA GLN 59 - H ARG 123 lone 1 40 - 2 - HA ALA 116 - H ARG 423 lone 0 35 - 1 - HA ALA 116 - H ARG 123 lone 0 35 - 1 - HA GLN 91 - H ARG 423 lone 0 24 - 1 - HA GLN 91 - H ARG 123 lone 0 24 - 1 - 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 - QD PRO 38 - H ARG 423 lone 0 38 - 0 - QD PRO 38 - H ARG 123 lone 0 38 - 0 - QA GLY 127 - H ARG 423 lone 0 27 - 0 - QA GLY 127 - H ARG 123 lone 0 27 - 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 23 99 - 23 - 1058/3.9=10, 580/3.9=8 HA GLU 41 - H GLY 427 lone 5 76 - 6 - 22/3.9=2, 4081/4.8=2, 475/3.9=1 HA GLU 41 - H GLY 127 lone 4 76 - 6 - 22/4.1=2, 4081/4.8=2, 475/4.1=1 HA3 GLY 57 - H GLY 427 lone 4 83 - 4 - HA3 GLY 57 - H GLY 127 lone 4 83 - 4 - HA SER 79 - H GLY 427 lone 3 100 - 3 - HA SER 79 - H GLY 127 lone 3 100 - 3 - HB2 SER 79 - H GLY 427 lone 2 100 - 2 - HA VAL 77 - H GLY 427 lone 2 87 - 3 - HB2 SER 79 - H GLY 127 lone 2 100 - 2 - HA VAL 77 - H GLY 127 lone 2 87 - 3 - HA PRO 109 - H GLY 427 lone 2 85 - 2 - HA PRO 109 - H GLY 127 lone 2 85 - 2 - HA PHE 47 - H GLY 427 lone 1 93 - 1 - HA PHE 47 - H GLY 127 lone 1 93 - 1 - 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 HA PRO 112 - H GLY 127 lone 6 100 - 6 - 3804/4.6=2 HA PRO 112 - H GLY 427 lone 6 100 - 6 - 3804/4.5=2 QA GLY 127 - H GLY 427 lone 4 97 - 5 - 4.5/587=4 HA GLN 59 - H GLY 427 lone 3 76 - 4 - HA GLN 59 - H GLY 127 lone 3 76 - 3 - HB3 SER 79 - H GLY 427 lone 2 87 - 2 - HB3 SER 79 - H GLY 127 lone 2 87 - 2 - HA PHE 92 - H GLY 427 lone 2 93 - 2 - HA PHE 92 - H GLY 127 lone 2 93 - 2 - HA GLN 91 - H GLY 127 lone 2 98 - 2 - HA GLN 91 - H GLY 427 lone 2 98 - 2 - HA GLN 105 - H GLY 127 lone 2 100 - 2 - HA GLN 105 - H GLY 427 lone 2 100 - 2 - HB3 SER 111 - H GLY 427 lone 1 92 - 1 - HB3 SER 111 - H GLY 127 lone 1 92 - 1 - HA ARG 46 - H GLY 127 lone 1 100 - 1 - HA ARG 46 - H GLY 427 lone 1 100 - 1 - QA GLY 121 - H GLY 427 lone 1 100 - 1 - QA GLY 121 - H GLY 127 lone 1 100 - 1 - HA GLN 71 - H GLY 427 lone 1 100 - 1 - HA GLN 71 - H GLY 127 lone 1 100 - 1 - HA GLN 82 - H GLY 127 lone 1 68 - 1 - HA GLN 82 - H GLY 427 lone 1 68 - 1 - HD2 PRO 75 - H GLY 427 lone 1 81 - 1 - HD2 PRO 75 - H GLY 127 lone 1 81 - 1 - QA GLY 106 - H GLY 127 lone 1 65 - 1 - QA GLY 106 - H GLY 427 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 = 0.90: H ARG 124 + H GLU 125 OK 75 99 - 76 - 4.6=57, 3.0/605=25...(7) H ARG 124 + H GLU 425 OK 46 99 - 46 - 590=12, 3.0/605=9...(10) H ARG 78 + H GLU 425 OK 15 85 - 18 - 299/3.6=12, 299/605=1, 3.0/604=1 H ARG 78 + H GLU 125 OK 14 85 - 16 - 299/3.6=11 H ARG 108 - H GLU 425 lone 3 98 - 3 - H ARG 108 - H GLU 125 lone 3 98 - 3 - H LEU 73 - H GLU 425 lone 3 90 - 3 - H LEU 73 - H GLU 125 lone 3 90 - 3 - H CYS 49 - H GLU 125 lone 1 83 - 1 - H CYS 49 - H GLU 425 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 = 0.97: H GLU 125 + H ARG 124 OK 92 100 - 92 - 4.6=84, 605/3.0=30...(8) H GLU 125 + H ARG 424 OK 56 100 - 56 - 589=14, 605/3.0=11...(11) H MET 83 - H ARG 424 lone 3 97 - 3 - H MET 83 - H ARG 124 lone 3 97 - 3 - Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.63 A): 2 out of 8 assignments used, quality = 0.71: H ARG 123 + H ARG 124 OK 55 96 - 58 - 4.6=48, 3.0/608=10...(4) H ARG 123 + H ARG 424 OK 34 96 - 36 - 609=12, 4048/4.0=7...(7) H LEU 118 - H ARG 424 lone 2 89 - 3 - H ALA 61 - H ARG 424 lone 2 65 - 3 - H GLU 114 - H ARG 424 lone 2 95 - 2 - H ALA 61 - H ARG 124 lone 2 65 - 2 - H LEU 118 - H ARG 124 lone 1 89 - 2 - H GLU 114 - H ARG 124 lone 1 95 - 1 - Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 2 out of 12 assignments used, quality = 0.73: H GLY 121 + H LEU 122 OK 50 100 - 50 - 4.6=33, 3.6/614=6...(9) H GLY 121 + H LEU 422 OK 46 100 - 47 - 617=16, 3.6/614=7...(12) H VAL 104 - H LEU 422 lone 8 100 - 8 - 2.8/3585=3, 3983/2.5=1 H VAL 104 - H LEU 122 lone 8 100 - 8 - 2.8/3585=3, 3983/2.5=1 H ALA 115 - H LEU 422 lone 5 73 - 7 - 3996/4.4=1, 3990/5.0=1 H ALA 115 - H LEU 122 lone 4 73 - 6 - 3996/4.8=1 H ARG 70 - H LEU 422 lone 2 98 - 2 - H ARG 70 - H LEU 122 lone 2 98 - 2 - H LEU 73 - H LEU 422 lone 2 81 - 2 - H LEU 73 - H LEU 122 lone 1 81 - 2 - H GLU 41 - H LEU 422 lone 1 99 - 1 - H GLU 41 - H LEU 122 lone 1 99 - 1 - Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 4 out of 8 assignments used, quality = 0.74: H ARG 123 + H LEU 122 OK 48 96 - 51 - 4.6=31, 3985/3.0=11...(8) H ARG 123 + H LEU 422 OK 38 96 - 40 - 603=11, 4.6/1326=5...(12) H LEU 118 + H LEU 422 OK 11 89 - 12 - 5.2/3911=3, 603=2...(6) H LEU 118 + H LEU 122 OK 10 89 - 12 - 5.2/3911=3, 603=2...(5) H GLU 114 - H LEU 422 lone 6 95 - 6 - H GLU 114 - H LEU 122 lone 5 95 - 5 - H ALA 61 - H LEU 422 lone 2 65 - 3 - H ALA 61 - H LEU 122 lone 2 65 - 3 - Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 2 out of 6 assignments used, quality = 0.87: H ASP 120 + H LEU 422 OK 67 100 - 67 - 3.6/616=18, 3.0/614=17...(10) H ASP 120 + H LEU 122 OK 60 100 - 60 - 3.6/616=17, 3.0/614=15...(11) H ALA 55 - H LEU 422 lone 4 98 - 4 - H ARG 48 - H LEU 422 lone 4 78 - 5 - 136=1, 596/4.5=1 H ALA 55 - H LEU 122 lone 4 98 - 4 - H ARG 48 - H LEU 122 lone 4 78 - 5 - 136=1 Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 2 out of 6 assignments used, quality = 0.88: H ASP 120 + H GLY 121 OK 67 100 - 67 - 4.6=44, 1494/4.3=10...(11) H ASP 120 + H GLY 421 OK 64 100 - 64 - 597=21, 3.6/621=9...(13) H ARG 48 - H GLY 421 lone 5 78 - 7 - 8245/4.4=2, 4.4/97=1 H ARG 48 - H GLY 121 lone 5 78 - 7 - 8245/4.3=2, 4.4/97=1 H ALA 55 - H GLY 421 lone 3 98 - 3 - H ALA 55 - H GLY 121 lone 3 98 - 3 - Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A): 2 out of 12 assignments used, quality = 0.83: H GLY 121 + H ASP 120 OK 59 100 - 59 - 4.6=35, 4.3/1494=9...(12) H GLY 121 + H ASP 420 OK 58 100 - 58 - 596=17, 3.6/622=7...(14) H LEU 73 - H ASP 420 lone 3 81 - 4 - 4.5/2643=2 H LEU 73 - H ASP 120 lone 3 81 - 4 - 4.5/2643=2 H ARG 70 - H ASP 420 lone 2 98 - 2 - H ARG 70 - H ASP 120 lone 2 98 - 2 - H ALA 115 - H ASP 420 lone 2 73 - 2 - 3.0/624=1 H ALA 115 - H ASP 120 lone 2 73 - 2 - 3.0/624=1 H VAL 104 - H ASP 420 lone 1 100 - 1 - H VAL 104 - H ASP 120 lone 1 100 - 1 - H GLU 41 - H ASP 420 lone 1 99 - 1 - H GLU 41 - H ASP 120 lone 1 99 - 1 - Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 2 out of 4 assignments used, quality = 0.81: H VAL 119 + H ASP 420 OK 59 100 - 60 - 532=21, 626/2.9=8...(10) H VAL 119 + H ASP 120 OK 54 100 - 54 - 4.6=34, 1312/4.1=8...(9) H GLN 91 - H ASP 420 lone 6 95 - 6 - 1160/4.2=2 H GLN 91 - H ASP 120 lone 6 95 - 6 - 1160/4.1=2 Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 1 out of 20 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 - 100 - 3.6=100 HA GLU 54 - H ALA 355 OK 43 99 - 44 - 4.5/811=7, 2186/4.5=7...(13) HD3 PRO 98 - H ALA 355 OK 23 100 - 23 - 2.5/602=13, 3.8/808=2...(5) HD3 PRO 98 - H ALA 55 OK 22 100 - 23 - 2.5/602=12, 3.8/808=2...(5) HD2 PRO 97 - H ALA 355 OK 19 83 - 23 - 3.6/602=10, 2.3/809=3...(8) HD2 PRO 97 - H ALA 55 OK 19 83 - 23 - 3.6/602=10, 2.3/809=3...(8) HD3 PRO 58 - H ALA 55 OK 10 76 - 13 - 102/4.0=2, 2113/2.9=2...(7) HD3 PRO 58 - H ALA 355 OK 10 76 - 13 - 102/4.0=2, 711/4.4=2...(6) HD2 PRO 40 - H ALA 355 lone 5 99 - 5 - HD2 PRO 40 - H ALA 55 lone 5 99 - 5 - HA GLU 81 - H ALA 355 lone 5 100 - 5 - HA GLU 81 - H ALA 55 lone 5 100 - 5 - HA2 GLY 110 - H ALA 55 lone 3 85 - 3 - HA2 GLY 110 - H ALA 355 lone 3 85 - 3 - HA ARG 48 - H ALA 355 lone 2 100 - 2 - HD2 PRO 126 - H ALA 355 lone 2 90 - 2 - HA ARG 48 - H ALA 55 lone 2 100 - 2 - HD2 PRO 126 - H ALA 55 lone 2 90 - 2 - 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 = 0.00: HA PRO 97 - H ALA 355 poor 10 68 - 15 - 2.3/808=3, 2.5/600=3...(6) HA PRO 97 - H ALA 55 poor 10 68 - 14 - 2.3/808=3, 2.5/600=3...(6) HA HIS 51 - H ALA 55 lone 4 92 - 4 - 3.0/153=3 HA HIS 51 - H ALA 355 lone 4 92 - 4 - 3.0/153=3 Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 2 out of 20 assignments used, quality = 0.78: H LEU 122 + H ARG 123 OK 60 100 - 60 - 4.6=39, 3.0/3985=15...(9) H LEU 122 + H ARG 423 OK 45 100 - 46 - 593=15, 1326/4.4=7...(12) HE21 GLN 64 - H ARG 423 lone 8 100 - 8 - 3984/3.6=2, 917/4.4=1 HE21 GLN 64 - H ARG 123 lone 7 100 - 8 - 3984/3.6=2, 917/4.6=1 H LEU 122 - H LEU 418 poor 7 46 - 15 - 593=4, 3911/5.0=4...(5) H LEU 122 - H LEU 118 poor 7 46 - 14 - 593=4, 3911/5.2=4...(5) H PHE 47 - H ARG 423 lone 4 100 - 4 - 3984/3.6=1, 3986/4.4=1 H PHE 47 - H ARG 123 lone 4 100 - 4 - 3984/3.6=1 HE21 GLN 64 - H LEU 418 lone 2 46 - 5 - 3911/5.0=1, 918/4.0=1 HE21 GLN 64 - H LEU 118 lone 2 46 - 5 - 918/4.0=1, 3911/5.2=1 HE21 GLN 101 - H ARG 423 lone 1 68 - 1 - HE21 GLN 101 - H ARG 123 lone 1 68 - 1 - HE21 GLN 59 - H LEU 418 lone 1 22 - 3 - 849/3.6=1 H PHE 47 - H LEU 418 lone 1 46 - 1 - H PHE 47 - H LEU 118 lone 1 46 - 1 - HE21 GLN 59 - H LEU 118 lone 1 22 - 3 - 849/3.6=1 HE21 GLN 59 - H ARG 423 lone 1 60 - 1 - HE21 GLN 59 - H ARG 123 lone 1 60 - 1 - HE21 GLN 101 - H LEU 418 lone 0 26 - 1 - HE21 GLN 101 - H LEU 118 lone 0 26 - 1 - Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 4 out of 6 assignments used, quality = 0.85: HA GLU 125 + H GLU 125 OK 71 71 - 100 - 2.9=100 HA GLU 125 + H GLU 425 OK 32 71 - 46 - 3.0/4071=8, 3.0/4072=7...(15) HA PRO 58 + H GLU 125 OK 12 100 - 12 - 2.3/1333=2, 4066/3.6=1...(8) HA PRO 58 + H GLU 425 OK 12 100 - 12 - 2.3/1333=2, ~123=1...(7) HA ARG 78 - H GLU 425 lone 5 87 - 5 - 3.0/589=3 HA ARG 78 - H GLU 125 lone 4 87 - 5 - 3.0/589=2 Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.12 A): 2 out of 4 assignments used, quality = 0.79: HA ARG 124 + H GLU 125 OK 72 97 - 74 - 3.6=67, 3.0/590=9...(4) HA ARG 124 + H GLU 425 OK 25 97 - 26 - 3.0/590=6, 1244/4.4=5...(7) HA PRO 75 - H GLU 125 lone 2 63 - 3 - HA PRO 75 - H GLU 425 lone 2 63 - 3 - Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 4.75 A): 4 out of 24 assignments used, quality = 0.93: HD2 PRO 126 + H GLU 125 OK 81 81 - 100 - 4.7=100 HD2 PRO 126 + H GLU 425 OK 35 81 - 44 - 3.8/604=8, 4.8/4071=8...(10) HD2 PRO 97 + H GLU 425 OK 24 89 - 27 - 3.6/1331=13, 3.0/3417=11 HD2 PRO 97 + H GLU 125 OK 23 89 - 26 - 3.6/1331=12, 3.0/3417=11 HD3 PRO 58 - H GLU 425 OK 19 93 - 20 - 3.6/604=3, 2152/2.9=3...(9) HD3 PRO 58 - H GLU 125 OK 18 93 - 20 - 3.6/604=3, 2152/2.9=3...(9) HA3 GLY 94 - H GLU 425 OK 12 95 - 12 - 4.9/8161=11 HA3 GLY 94 - H GLU 125 OK 12 95 - 12 - 4.9/8161=11 HA LYS 80 - H GLU 425 OK 11 97 - 11 - 2903=5, 3.6/336=3 HA LYS 80 - H GLU 125 lone 10 97 - 10 - 2903=3, 3.6/336=2 HD3 PRO 112 - H GLU 425 lone 5 100 - 5 - HD3 PRO 112 - H GLU 125 lone 5 100 - 5 - HA GLU 113 - H GLU 425 lone 2 100 - 2 - HA GLU 113 - H GLU 125 lone 2 100 - 2 - HA VAL 104 - H GLU 425 lone 2 100 - 2 - HA VAL 104 - H GLU 125 lone 2 100 - 2 - HA ARG 66 - H GLU 125 lone 2 100 - 2 - HA ARG 66 - H GLU 425 lone 2 100 - 2 - HA LEU 62 - H GLU 425 lone 1 83 - 2 - HA LEU 62 - H GLU 125 lone 1 83 - 2 - HA2 GLY 110 - H GLU 125 lone 1 87 - 1 - HA2 GLY 110 - H GLU 425 lone 1 87 - 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 = 0.95: HA ARG 123 + H ARG 124 OK 78 93 - 84 - 3.6=81, 3.0/591=13, 4.0/1338=1 HA ARG 124 + H ARG 124 OK 68 68 - 100 - 3.0=100 HA ARG 124 + H ARG 424 OK 34 68 - 51 - 4056=7, 3.4/1339=7...(16) HA ARG 123 - H ARG 424 OK 26 93 - 28 - 3.0/591=8, 1230/4.0=6...(7) HA PRO 75 - H ARG 424 OK 10 98 - 10 - 2692/4.0=2, 2693/4.0=2...(4) HA PRO 75 - H ARG 124 lone 9 98 - 9 - 2692/4.0=1, 2693/4.0=1...(4) HA ARG 108 - H ARG 424 lone 4 71 - 5 - HA ARG 108 - H ARG 124 lone 3 71 - 5 - HA GLN 107 - H ARG 424 lone 2 95 - 2 - HA ALA 61 - H ARG 424 lone 2 73 - 2 - HA GLN 107 - H ARG 124 lone 2 95 - 2 - HA ALA 61 - H ARG 124 lone 1 73 - 2 - Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.57 A): 2 out of 20 assignments used, quality = 0.70: H ARG 124 + H ARG 123 OK 56 99 - 56 - 4.6=46, 608/3.0=10...(4) H ARG 124 + H ARG 423 OK 32 99 - 32 - 591=15, 3.6/4046=7...(5) H ARG 78 - H ARG 423 lone 7 85 - 9 - 4.1/2828=2, 295=1 H ARG 78 - H ARG 123 lone 7 85 - 8 - 4.1/2828=1, 295=1 H ARG 108 - H ARG 423 lone 6 98 - 6 - 4047/2.9=2, 2.9/3662=1 H ARG 108 - H ARG 123 lone 6 98 - 6 - 4047/3.0=1, 2.9/3662=1 H LEU 73 - H ARG 423 lone 2 90 - 2 - H LEU 73 - H ARG 123 lone 2 90 - 2 - H ARG 108 - H LEU 418 lone 2 43 - 5 - 1251/4.8=1 H ARG 108 - H LEU 118 lone 2 43 - 5 - 1251/4.8=1 H ARG 124 - H LEU 418 lone 1 45 - 2 - 591=1 H ARG 78 - H LEU 418 lone 1 34 - 3 - H ARG 78 - H LEU 118 lone 1 34 - 3 - H ARG 124 - H LEU 118 lone 1 45 - 2 - H CYS 49 - H ARG 423 lone 1 83 - 1 - H CYS 49 - H ARG 123 lone 1 83 - 1 - H LEU 73 - H LEU 418 lone 0 37 - 1 - H LEU 73 - H LEU 118 lone 0 37 - 1 - H CYS 49 - H LEU 418 lone 0 33 - 0 - H CYS 49 - H LEU 118 lone 0 33 - 0 - Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 2 out of 8 assignments used, quality = 0.68: HA ASP 120 + H ARG 423 OK 44 99 - 45 - 4031/3.3=13, 614/4.6=10...(10) HA ASP 120 + H ARG 123 OK 43 99 - 44 - 4031/3.4=12, 614/4.6=9...(10) HA GLU 125 - H ARG 423 lone 7 85 - 8 - 4031/3.3=2, 4027/5.3=1...(4) HA GLU 125 - H ARG 123 lone 7 85 - 8 - 4031/3.4=2, 4027/5.2=1...(4) HA ASP 120 - H LEU 418 poor 6 45 - 13 - 626/4.6=11 HA ASP 120 - H LEU 118 lone 4 45 - 10 - 626/4.6=7 HA GLU 125 - H LEU 118 lone 1 34 - 1 - HA GLU 125 - H LEU 418 lone 1 34 - 1 - Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 28 assignments used, quality = 0.98: HA ARG 123 + H ARG 123 OK 92 92 - 100 - 3.0=100 HA LEU 122 + H ARG 123 OK 70 100 - 70 - 3.6=58, 3.0/593=9...(8) HA ARG 123 - H ARG 423 OK 43 92 - 47 - 2.5/4048=8, 4046=8...(19) HA LEU 122 - H ARG 423 OK 37 100 - 37 - 3985=8, 3.0/593=7...(11) HA ARG 108 - H ARG 423 lone 7 100 - 6 - 3662=1 HA ARG 108 - H ARG 123 lone 6 100 - 6 - 3662=1 HA ALA 61 - H ARG 423 lone 6 100 - 6 - HA ALA 61 - H ARG 123 lone 6 100 - 6 - HA LEU 122 - H LEU 418 lone 5 46 - 10 - 3910/5.0=2, 3.0/593=2...(5) HA LEU 122 - H LEU 118 lone 4 46 - 9 - 3910/5.2=2, 3.0/593=2...(5) HA GLN 107 - H ARG 423 lone 3 90 - 3 - HA GLN 107 - H ARG 123 lone 3 90 - 3 - 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 - 1 - HA ARG 123 - H LEU 418 lone 1 38 - 3 - HA ARG 123 - H LEU 118 lone 1 38 - 2 - HB2 SER 111 - H LEU 418 lone 1 46 - 1 - HB2 SER 111 - H LEU 118 lone 1 46 - 1 - HA ARG 108 - H LEU 418 lone 1 46 - 1 - HA ARG 108 - H LEU 118 lone 1 46 - 1 - HB THR 56 - H LEU 418 lone 0 32 - 1 - HB THR 56 - H LEU 118 lone 0 32 - 1 - HA ALA 61 - H LEU 418 lone 0 46 - 1 - HA ALA 61 - H LEU 118 lone 0 46 - 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 = 0.98: QD ARG 123 + H ARG 123 OK 89 99 - 90 - 5.2=69, 2.2/1300=16...(16) QD ARG 123 + H ARG 423 OK 81 99 - 82 - 2.2/4048=16, 4030/3.3=15...(18) HB2 TRP 72 - H ARG 423 lone 6 99 - 6 - 1220/2.9=1, 4030/3.3=1 HB2 TRP 72 - H ARG 123 lone 6 99 - 6 - 1220/3.0=1 QD ARG 123 - H LEU 418 lone 3 45 - 7 - 4041=2 QD ARG 123 - H LEU 118 lone 3 45 - 6 - 4041=2 HB2 TRP 72 - H LEU 118 lone 0 44 - 1 - HB2 TRP 72 - H LEU 418 lone 0 44 - 1 - Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 2 out of 14 assignments used, quality = 1.00: HA LEU 122 + H LEU 122 OK 99 99 - 100 - 3.0=100 HA LEU 122 + H LEU 422 OK 63 99 - 65 - 3.0/1326=10, 3984=9...(23) HA ARG 123 - H LEU 122 OK 24 99 - 24 - 3.0/593=10, ~3985=5...(8) HA ARG 123 - H LEU 422 OK 22 99 - 23 - 3.0/593=8, 4046/4.6=4...(8) HA ARG 108 - H LEU 422 lone 6 100 - 6 - HA ARG 108 - H LEU 122 lone 5 100 - 5 - HA ALA 61 - H LEU 422 lone 4 100 - 4 - HA ALA 61 - H LEU 122 lone 4 100 - 4 - HA GLN 107 - H LEU 422 lone 3 98 - 3 - HB2 SER 111 - H LEU 422 lone 3 98 - 2 - HA GLN 107 - H LEU 122 lone 2 98 - 3 - HB THR 56 - H LEU 422 lone 3 63 - 4 - HB THR 56 - H LEU 122 lone 2 63 - 4 - HB2 SER 111 - H LEU 122 lone 2 98 - 2 - Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.74: HA ASP 120 + H LEU 422 OK 53 100 - 54 - 3.0/594=14, 3.6/617=14...(10) HA ASP 120 + H LEU 122 OK 45 100 - 45 - 3.6/617=16, 3.0/594=13...(9) HA GLU 125 - H LEU 422 lone 2 68 - 3 - 610/4.6=1 HA GLU 125 - H LEU 122 lone 2 68 - 3 - 610/4.6=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 45 96 - 48 - 2.5/617=11, 3982=7...(16) HA GLN 105 - H LEU 422 lone 6 98 - 7 - 4.7/3585=3 HA GLN 105 - H LEU 122 lone 6 98 - 6 - 4.7/3585=3 QA GLY 106 - H LEU 422 lone 4 95 - 4 - 3612=1 QA GLY 106 - H LEU 122 lone 4 95 - 4 - 3612=1 HA GLN 91 - H LEU 422 lone 3 100 - 3 - HA GLN 91 - H LEU 122 lone 3 100 - 3 - HA ARG 46 - H LEU 422 lone 2 90 - 3 - HA ARG 46 - H LEU 122 lone 2 90 - 2 - HA ALA 115 - H LEU 422 lone 2 63 - 4 - 3.0/592=1 HA ALA 115 - H LEU 122 lone 2 63 - 3 - HA PRO 112 - H LEU 422 lone 2 92 - 2 - HA PRO 112 - H LEU 122 lone 2 92 - 2 - HA PHE 92 - H LEU 422 lone 1 63 - 2 - HA GLN 59 - H LEU 422 lone 1 98 - 1 - HA PHE 92 - H LEU 122 lone 1 63 - 2 - HA GLN 59 - H LEU 122 lone 1 98 - 1 - HA GLN 71 - H LEU 422 lone 1 93 - 1 - HA GLN 71 - H LEU 122 lone 1 93 - 1 - HB3 SER 111 - H LEU 422 lone 1 60 - 1 - HB3 SER 111 - H LEU 122 lone 1 60 - 1 - QA GLY 127 - H LEU 422 lone 1 100 - 1 - QA GLY 127 - H LEU 122 lone 1 100 - 1 - HA GLN 82 - H LEU 422 lone 0 96 - 1 - HA GLN 82 - H LEU 122 lone 0 96 - 1 - HA LEU 89 - H LEU 422 lone 0 60 - 0 - HA LEU 89 - H LEU 122 lone 0 60 - 0 - Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 3.73 A): 2 out of 2 assignments used, quality = 0.85: HA VAL 119 + H LEU 422 OK 63 100 - 63 - 4006/4.4=11, 1882/3.7=10...(18) HA VAL 119 + H LEU 122 OK 59 100 - 60 - 4006/4.8=9, 1882/4.0=9...(18) Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 2 out of 10 assignments used, quality = 0.79: H LEU 122 + H GLY 121 OK 57 100 - 57 - 4.6=40, 614/3.6=7...(10) H LEU 122 + H GLY 421 OK 51 100 - 51 - 592=18, 614/3.6=9...(13) H PHE 47 - H GLY 421 lone 7 100 - 7 - 4.6/97=1, 132/4.5=1 H PHE 47 - H GLY 121 lone 7 100 - 7 - 4.6/97=1 HE21 GLN 64 - H GLY 421 lone 2 100 - 2 - HE21 GLN 64 - H GLY 121 lone 2 100 - 2 - HE21 GLN 101 - H GLY 421 lone 1 68 - 2 - HE21 GLN 101 - H GLY 121 lone 1 68 - 2 - HE21 GLN 59 - H GLY 421 lone 1 60 - 1 - HE21 GLN 59 - H GLY 121 lone 1 60 - 1 - Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 - 100 - 3.6=100 HA ASP 120 + H GLY 421 OK 58 99 - 59 - 3.0/597=16, 3.0/1493=10...(10) HA CYS 49 - H GLY 421 lone 1 71 - 1 - HA CYS 49 - H GLY 121 lone 1 71 - 1 - Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 0 out of 16 assignments used, low quality = 0.25: HA LEU 118 - H GLY 421 OK 13 99 - 14 - 4.3/1318=2, 1857=2...(7) HA LEU 118 - H GLY 121 OK 13 99 - 13 - 4.3/1318=2, 1857=2...(7) HA3 GLY 39 - H GLY 421 lone 8 97 - 8 - 3.7/1558=3, 3.7/1560=2 HA3 GLY 39 - H GLY 121 lone 8 97 - 8 - 3.7/1558=3, 3.7/1560=2 HA ARG 103 - H GLY 421 lone 7 87 - 8 - 3537=1, 3.0/3569=1...(4) HA ARG 103 - H GLY 121 lone 6 87 - 7 - 3537=1, 3.0/1318=1 HA GLU 67 - H GLY 421 lone 5 96 - 5 - 1485/4.4=1 HA GLU 67 - H GLY 121 lone 5 96 - 5 - 1485/4.3=1 HA LEU 86 - H GLY 421 lone 2 97 - 2 - HA LEU 86 - H GLY 121 lone 2 97 - 2 - HA GLU 60 - H GLY 421 lone 1 76 - 2 - HA GLU 60 - H GLY 121 lone 1 76 - 2 - HA GLU 76 - H GLY 421 lone 1 99 - 1 - HA GLU 76 - H GLY 121 lone 1 99 - 1 - HA2 GLY 57 - H GLY 421 lone 1 99 - 1 - HA2 GLY 57 - H GLY 121 lone 1 99 - 1 - Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 2 out of 26 assignments used, quality = 0.87: QA GLY 121 + H GLY 121 OK 83 83 - 100 - 2.5=100 QA GLY 121 + H GLY 421 OK 24 83 - 29 - 2.5/617=9, 3983=4...(10) HA GLN 105 - H GLY 421 lone 4 89 - 4 - HA GLN 105 - H GLY 121 lone 3 89 - 4 - QA GLY 106 - H GLY 421 lone 3 100 - 3 - QA GLY 106 - H GLY 121 lone 3 100 - 3 - HA ALA 115 - H GLY 421 lone 2 83 - 2 - HA ARG 46 - H GLY 421 lone 2 73 - 2 - HA ALA 115 - H GLY 121 lone 2 83 - 2 - HA ARG 46 - H GLY 121 lone 2 73 - 2 - HA GLN 71 - H GLY 421 lone 1 78 - 1 - HA GLN 71 - H GLY 121 lone 1 78 - 1 - HA PRO 112 - H GLY 421 lone 1 76 - 1 - HA PRO 112 - H GLY 121 lone 1 76 - 1 - HA GLN 91 - H GLY 421 lone 1 95 - 1 - HA GLN 91 - H GLY 121 lone 1 95 - 1 - HA GLN 59 - H GLY 421 lone 1 100 - 1 - HA GLN 59 - H GLY 121 lone 1 100 - 1 - QD PRO 38 - H GLY 421 lone 1 60 - 1 - QD PRO 38 - H GLY 121 lone 1 60 - 1 - HA LEU 89 - H GLY 421 lone 1 81 - 1 - HA LEU 89 - H GLY 121 lone 1 81 - 1 - HA GLN 82 - H GLY 121 lone 0 100 - 0 - HA GLN 82 - H GLY 421 lone 0 100 - 0 - QA GLY 127 - H GLY 421 lone 0 97 - 0 - QA GLY 127 - H GLY 121 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 = 0.75: HA VAL 119 + H GLY 421 OK 53 100 - 54 - 3.6/597=16, 616/4.5=15...(9) HA VAL 119 + H GLY 121 OK 47 100 - 47 - 3.6/597=17, 616/4.6=13...(9) Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 2 out of 4 assignments used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 - 100 - 3.0=100 HA ASP 120 + H ASP 420 OK 62 99 - 63 - 3.0/1494=12, 3.0/1496=11...(19) HA CYS 49 - H ASP 420 lone 2 71 - 2 - HA CYS 49 - H ASP 120 lone 2 71 - 2 - 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 77 100 - 77 - 3.0/599=18, 3965=15...(15) Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.05 A): 4 out of 12 assignments used, quality = 0.53: QD PRO 38 + H ASP 420 OK 19 99 - 19 - 3960/4.5=5, 3959/4.2=4...(6) QD PRO 38 + H ASP 120 OK 18 99 - 19 - 3960/4.4=5, 3959/4.1=4...(5) HA ALA 116 + H ASP 420 OK 16 100 - 16 - 3883/4.2=5, 3960/4.5=3...(4) HA ALA 116 + H ASP 120 OK 15 100 - 16 - 3883/4.1=5, 1759/4.1=3...(4) HA LEU 65 - H ASP 420 lone 10 100 - 10 - 1759/4.2=2, 3959/4.2=2 HA LEU 65 - H ASP 120 lone 10 100 - 10 - 1759/4.1=2, 3959/4.1=2 HA ALA 115 - H ASP 420 lone 8 89 - 9 - 3883/4.2=2, 584/4.6=1...(4) HA ALA 115 - H ASP 120 lone 7 89 - 8 - 3883/4.1=2 HA LEU 89 - H ASP 420 lone 6 90 - 6 - 3960/4.5=1 HA LEU 89 - H ASP 120 lone 6 90 - 6 - 3960/4.4=1 HD2 PRO 98 - H ASP 120 lone 2 78 - 2 - HD2 PRO 98 - H ASP 420 lone 2 78 - 2 - Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.57 A): 0 out of 10 assignments used, low quality = 0.25: HA ALA 117 - H ASP 420 OK 13 87 - 16 - 3905=6, 3900/4.1=4...(4) HA ALA 117 - H ASP 120 OK 13 87 - 15 - 3905=6, 3900/4.1=4...(4) HA GLU 53 - H ASP 420 lone 4 68 - 6 - 3905=2, 3900/4.1=1 HA GLU 53 - H ASP 120 lone 4 68 - 6 - 3905=2, 3900/4.1=1 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 1 83 - 1 - HA ALA 55 - H ASP 120 lone 1 83 - 1 - HA3 GLY 110 - H ASP 120 lone 0 81 - 0 - HA3 GLY 110 - H ASP 420 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 = 0.68: HA ASP 120 + H VAL 419 OK 51 100 - 51 - 3.0/599=21, 1761/4.0=14...(7) HA ASP 120 + H VAL 119 OK 35 100 - 35 - 3.0/599=19, 1761/4.0=13...(4) HA GLU 125 - H VAL 119 lone 1 68 - 2 - HA GLU 125 - H VAL 419 lone 1 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 49 100 - 49 - 2.2/582=14, 151/4.0=11...(17) QD PHE 92 + H VAL 119 OK 48 100 - 48 - 2.2/582=14, 151/4.0=11...(15) HZ PHE 92 + H VAL 419 OK 35 71 - 49 - 2.2/582=14, 174/4.0=10...(16) HZ PHE 92 + H VAL 119 OK 34 71 - 48 - 2.2/582=14, 174/4.0=10...(15) H LEU 96 + H VAL 419 OK 26 87 - 30 - 4.6/1315=11, 4.6/1314=10...(6) H LEU 96 + H VAL 119 OK 26 87 - 30 - 4.6/1315=11, 4.6/1314=10...(6) HE22 GLN 59 - H VAL 419 OK 19 100 - 19 - 3.5/1308=4, 855/4.6=3...(6) HE22 GLN 107 - H VAL 419 OK 19 89 - 21 - 2.3/1308=8, 3914/4.9=6 HE22 GLN 59 - H VAL 119 OK 14 100 - 14 - 3.5/1308=2, 856/1660=2...(4) HE22 GLN 107 - H VAL 119 lone 5 89 - 5 - 2.3/1308=2 H PHE 50 - H VAL 419 lone 4 78 - 5 - H PHE 50 - H VAL 119 lone 3 78 - 4 - Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 2 out of 10 assignments used, quality = 0.64: HZ PHE 92 + H ASP 420 OK 40 100 - 40 - 174/4.2=17, 181/4.2=13...(7) HZ PHE 92 + H ASP 120 OK 40 100 - 40 - 174/4.1=17, 181/4.1=14...(7) H PHE 50 - H ASP 420 lone 9 99 - 9 - 4.5/79=4 H PHE 50 - H ASP 120 lone 9 99 - 9 - 4.5/79=4 HE22 GLN 59 - H ASP 420 lone 4 65 - 6 - HE22 GLN 59 - H ASP 120 lone 4 65 - 6 - HE22 GLN 107 - H ASP 420 lone 3 95 - 4 - HE22 GLN 107 - H ASP 120 lone 3 95 - 3 - HE22 GLN 64 - H ASP 420 lone 3 90 - 3 - HE22 GLN 64 - H ASP 120 lone 3 90 - 3 - 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 428 lone 1 65 - 2 - HZ PHE 92 - H GLY 128 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): 2 out of 24 assignments used, quality = 0.79: H ALA 115 + H ALA 116 OK 64 100 - 64 - 4.6=38, 1284/3.7=14...(11) H ALA 115 + H ALA 416 OK 41 100 - 42 - 565=11, 1285/2.9=6...(10) H ARG 70 - H LEU 68 poor 7 65 - 11 - 194/4.6=6, 196/3.6=2, 195/4.6=1 H ARG 70 - H LEU 368 poor 7 65 - 11 - 194/4.6=4, 4.6/959=2...(4) H ALA 115 - H LEU 68 lone 5 72 - 6 - 565=2 H ALA 115 - H LEU 368 lone 5 72 - 6 - 565=2 H VAL 104 - H ALA 416 lone 4 90 - 5 - H VAL 104 - H ALA 116 lone 4 90 - 5 - H ARG 70 - H ALA 416 lone 2 96 - 2 - H GLY 121 - H ALA 416 lone 2 90 - 3 - H ARG 70 - H ALA 116 lone 2 96 - 2 - H VAL 104 - H LEU 368 lone 2 59 - 4 - H GLY 128 - H ALA 416 lone 2 97 - 2 - H GLY 128 - H ALA 116 lone 2 97 - 2 - H VAL 104 - H LEU 68 lone 2 59 - 4 - H GLY 121 - H ALA 116 lone 2 90 - 2 - H GLY 121 - H LEU 368 lone 2 59 - 3 - 619/3.6=1 H GLY 121 - H LEU 68 lone 2 59 - 3 - 619/3.6=1 H GLU 41 - H ALA 416 lone 2 95 - 2 - H GLU 41 - H ALA 116 lone 2 95 - 2 - H GLU 41 - H LEU 368 lone 1 64 - 1 - H GLU 41 - H LEU 68 lone 1 64 - 1 - H GLY 128 - H LEU 68 lone 0 67 - 1 - H GLY 128 - H LEU 368 lone 0 67 - 1 - Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 4 out of 20 assignments used, quality = 0.83: H ALA 117 + H ALA 116 OK 61 100 - 62 - 4.6=38, 1294/2.9=16...(8) H ALA 117 + H ALA 416 OK 39 100 - 40 - 533=10, 1294/2.9=8...(11) H GLU 90 + H ALA 416 OK 15 87 - 18 - 404=4, 3.6/3191=2...(7) H GLU 90 + H ALA 116 OK 15 87 - 17 - 404=3, 3.6/3191=2...(7) H ALA 117 - H LEU 368 lone 6 71 - 9 - 533=2, 2.9/1693=1 H ALA 117 - H LEU 68 lone 6 71 - 8 - 533=2 H GLY 94 - H ALA 416 lone 4 97 - 5 - H GLY 94 - H ALA 116 lone 4 97 - 5 - H ALA 61 - H ALA 416 lone 4 73 - 6 - 1659/2.9=2, 893/3.6=1 H ALA 61 - H ALA 116 lone 4 73 - 5 - 1659/2.9=2, 893/3.7=1 H GLU 90 - H LEU 368 lone 4 56 - 7 - 404=1 H GLU 90 - H LEU 68 lone 4 56 - 7 - 404=1 H VAL 77 - H ALA 416 lone 2 90 - 2 - H VAL 77 - H ALA 116 lone 2 90 - 2 - H ALA 61 - H LEU 368 lone 1 46 - 3 - H ALA 61 - H LEU 68 lone 1 46 - 3 - H VAL 77 - H LEU 368 lone 1 59 - 2 - H GLY 94 - H LEU 368 lone 1 67 - 2 - H GLY 94 - H LEU 68 lone 1 67 - 2 - H VAL 77 - H LEU 68 lone 1 59 - 2 - Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A): 4 out of 8 assignments used, quality = 0.89: H GLU 113 + H ALA 416 OK 56 100 - 56 - 1663/2.9=12, 544=12...(13) H GLU 113 + H ALA 116 OK 56 100 - 56 - 1663/2.9=12, 544=12...(12) H GLY 110 + H ALA 116 OK 25 99 - 25 - 540/4.6=9, 1692/3.7=6...(4) H GLY 110 + H ALA 416 OK 24 99 - 25 - 540/4.6=9, 1692/3.6=5...(4) H GLU 113 - H LEU 68 lone 7 71 - 9 - 544=2, 3.0/3824=1, 3.5/3805=1 H GLU 113 - H LEU 368 lone 7 71 - 9 - 544=2, 3.5/3805=1, 3.0/3824=1 H GLY 110 - H LEU 368 lone 2 70 - 3 - H GLY 110 - H LEU 68 lone 2 70 - 3 - 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 21 100 - 22 - 636=8, 1221/2.3=3...(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 22 100 - 22 - 635=9, 2.3/1221=3...(7) HE22 GLN 101 - HE21 GLN 405 lone 2 93 - 2 - HE22 GLN 101 - HE21 GLN 105 lone 2 93 - 2 - HE21 GLN 91 - HE21 GLN 105 lone 0 65 - 0 - HE21 GLN 91 - HE21 GLN 405 lone 0 65 - 0 - HE22 GLN 71 - HE21 GLN 405 lone 0 71 - 0 - HE22 GLN 71 - HE21 GLN 105 lone 0 71 - 0 - Peak 637 from n15no.peaks (8.58, 7.97, 117.89 ppm; 3.13 A): 2 out of 16 assignments used, quality = 0.72: H GLN 105 + H VAL 104 OK 52 100 - 52 - 4.7=30, 1219/2.8=10...(9) H GLN 105 + H VAL 404 OK 42 100 - 43 - 494=14, 3581/3.2=5...(11) H CYS 69 - H VAL 104 lone 9 97 - 10 - 198=2, 3575/3.0=1 H CYS 69 - H VAL 404 lone 9 97 - 10 - 198=2, 3575/3.0=1 H GLY 39 - H GLU 341 lone 4 85 - 4 - 4.8/1558=2, 4.8/1560=1 H GLU 60 - H VAL 104 lone 3 100 - 3 - H GLU 60 - H VAL 404 lone 3 100 - 3 - H GLN 105 - H GLU 341 lone 3 85 - 3 - 494=1 H GLY 39 - H VAL 104 lone 3 100 - 3 - H GLN 105 - H GLU 41 lone 3 85 - 3 - 494=1 H GLY 39 - H VAL 404 lone 3 100 - 3 - H GLY 39 - H GLU 41 lone 2 85 - 3 - H CYS 69 - H GLU 341 lone 1 80 - 1 - H CYS 69 - H GLU 41 lone 1 80 - 1 - H GLU 60 - H GLU 41 lone 0 85 - 1 - H GLU 60 - H GLU 341 lone 0 85 - 1 - Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 2 out of 14 assignments used, quality = 0.98: HA3 GLY 39 + H GLY 39 OK 97 97 - 100 - 3.0=100 HA3 GLY 39 + H GLY 339 OK 48 97 - 50 - 955/3.0=8, 1.8/639=8...(16) HA GLU 60 - H GLY 339 lone 9 100 - 9 - 2246=2, 3.0/2251=1 HA GLU 60 - H GLY 39 lone 8 100 - 8 - 2246=2 HA GLU 67 - H GLY 39 lone 5 97 - 5 - HA GLU 67 - H GLY 339 lone 4 97 - 5 - HA2 GLY 57 - H GLY 339 lone 2 93 - 2 - HA2 GLY 57 - H GLY 39 lone 2 93 - 2 - HA GLU 53 - H GLY 339 lone 1 97 - 1 - HA GLU 53 - H GLY 39 lone 1 97 - 1 - HA ALA 117 - H GLY 339 lone 1 85 - 1 - HA ALA 117 - H GLY 39 lone 1 85 - 1 - 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: HA2 GLY 39 + H GLY 39 OK 99 99 - 100 - 3.0=100 HA2 GLY 39 + H GLY 339 OK 52 99 - 52 - 1.8/638=9, 955/3.0=8...(16) HA LEU 68 - H GLY 39 OK 12 100 - 12 - 2518=2, 3.0/2522=1...(4) HA LEU 68 - H GLY 339 OK 12 100 - 12 - 2518=2, 3.0/2522=1...(4) HA ALA 42 - H GLY 339 poor 10 97 - 10 - 2.1/646=3, ~1504=2...(4) HA ALA 42 - H GLY 39 lone 9 97 - 10 - 2.1/646=3, ~1504=2...(4) HA LEU 96 - H GLY 339 lone 9 100 - 9 - 4.8/114=5 HA LEU 96 - H GLY 39 lone 9 100 - 9 - 4.8/114=5 HD2 PRO 58 - H GLY 339 lone 5 78 - 6 - HD2 PRO 58 - H GLY 39 lone 4 78 - 6 - HA ALA 43 - H GLY 339 lone 3 78 - 4 - 4.9/646=2 HA ALA 43 - H GLY 39 lone 3 78 - 4 - 4.9/646=2 HA GLU 85 - H GLY 339 lone 1 100 - 1 - HA GLU 85 - H GLY 39 lone 1 100 - 1 - HA GLU 114 - H GLY 339 lone 1 87 - 1 - 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 = 0.75: QD PRO 38 + H GLY 339 OK 39 81 - 49 - 1534=9, 1520/3.5=8...(16) HD2 PRO 98 + H GLY 339 OK 27 98 - 28 - 2.5/114=12, ~1499=4...(9) HD2 PRO 98 + H GLY 39 OK 27 98 - 28 - 2.5/114=12, ~1499=4...(9) QD PRO 38 + H GLY 39 OK 23 81 - 28 - 2.0/645=7, 1534=6...(7) HA ALA 116 - H GLY 339 lone 2 87 - 3 - HA ALA 116 - H GLY 39 lone 2 87 - 3 - HA LEU 65 - H GLY 339 lone 2 97 - 2 - HA LEU 89 - H GLY 339 lone 2 60 - 3 - HA LEU 65 - H GLY 39 lone 2 97 - 2 - HA LEU 89 - H GLY 39 lone 2 60 - 3 - HA ALA 115 - H GLY 339 lone 1 57 - 1 - HA ALA 115 - H GLY 39 lone 1 57 - 1 - Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.93: HD3 PRO 40 + H GLY 39 OK 81 100 - 82 - 4.8=52, 1501/3.0=18...(16) HD3 PRO 40 + H GLY 339 OK 65 100 - 65 - 1501/3.0=13, 1506/3.0=13...(17) HA VAL 88 - H GLY 339 lone 5 93 - 5 - 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): 6 out of 10 assignments used, quality = 0.78: HB2 ASP 37 + H GLY 339 OK 38 87 - 43 - 1.8/643=20, 4.3/1534=15...(7) HB2 ASP 37 + H GLY 39 OK 33 87 - 38 - 1.8/643=18, 4.3/1534=9...(7) HD3 ARG 78 + H GLY 339 OK 18 100 - 18 - 1550/4.8=5, 1552/4.8=3...(4) HD3 ARG 78 + H GLY 39 OK 17 100 - 17 - 1550/4.8=5, 1552/4.8=3, 2838=2 HB3 TRP 72 + H GLY 339 OK 11 97 - 12 - 1550/4.8=4, 1552/4.8=3...(4) HB3 TRP 72 + H GLY 39 OK 11 97 - 11 - 1550/4.8=4, 1552/4.8=3 QB TYR 52 - H GLY 339 lone 5 97 - 5 - 1550/4.8=2, 1552/4.8=2 QB TYR 52 - H GLY 39 lone 5 97 - 5 - 1550/4.8=2, 1552/4.8=1 HB2 ASP 120 - H GLY 339 lone 3 57 - 5 - HB2 ASP 120 - H GLY 39 lone 3 57 - 4 - Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 2 out of 4 assignments used, quality = 0.56: HB3 ASP 37 + H GLY 339 OK 36 100 - 36 - 4.3/1534=16, 1.8/642=11...(5) HB3 ASP 37 + H GLY 39 OK 31 100 - 31 - 4.3/1534=10, 1.8/642=10...(5) HB3 PHE 50 - H GLY 339 lone 1 63 - 1 - HB3 PHE 50 - H GLY 39 lone 1 63 - 1 - 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 - 4.0=100 HG2 PRO 40 + H GLY 39 OK 73 99 - 74 - 2.3/641=21, ~1505=12...(15) HG2 PRO 40 + H GLY 339 OK 68 99 - 69 - 2.3/641=16, ~1505=9...(16) HB2 PRO 38 + H GLY 339 OK 58 99 - 60 - 2.9/1534=15, 5/3.5=14...(14) HG2 PRO 97 - H GLY 339 OK 27 98 - 27 - 3.8/114=12, 2.3/645=4...(7) HG2 PRO 97 - H GLY 39 OK 26 98 - 27 - 3.8/114=12, 2.3/645=4...(7) HB VAL 119 - H GLY 339 OK 24 100 - 24 - 3962/3.5=15, 1073/3.8=2...(5) HB VAL 119 - H GLY 39 OK 22 100 - 22 - 3962/3.5=15, 1073/4.0=2...(4) HG2 PRO 58 - H GLY 339 OK 10 93 - 11 - 1542/4.8=1 HG2 PRO 58 - H GLY 39 OK 10 93 - 11 - 1542/4.8=1 HB2 LEU 89 - H GLY 339 lone 5 98 - 5 - HB2 LEU 89 - H GLY 39 lone 5 98 - 5 - HB2 GLN 64 - H GLY 339 lone 4 99 - 4 - HB2 GLN 64 - H GLY 39 lone 4 99 - 4 - HG3 GLU 67 - H GLY 39 lone 4 81 - 4 - HG3 GLU 67 - H GLY 339 lone 3 81 - 4 - QG GLU 54 - H GLY 339 lone 3 97 - 3 - QG GLU 54 - H GLY 39 lone 3 97 - 3 - HG3 GLU 114 - H GLY 339 lone 2 100 - 2 - HG3 GLU 114 - H GLY 39 lone 2 100 - 2 - HG3 GLU 85 - H GLY 339 lone 2 90 - 2 - HG3 GLU 85 - H GLY 39 lone 2 90 - 2 - QB GLN 107 - H GLY 339 lone 2 73 - 3 - QB GLN 107 - H GLY 39 lone 2 73 - 3 - 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 1 60 - 2 - 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): 4 out of 22 assignments used, quality = 0.94: QG PRO 38 + H GLY 39 OK 65 99 - 65 - 4.8=52, 3/3.5=12...(9) HB3 PRO 38 + H GLY 39 OK 56 63 - 89 - 4.0=86, 2.9/1534=7...(7) QG PRO 38 + H GLY 339 OK 48 99 - 49 - 2.0/1534=13, 3/3.5=11...(12) HB3 PRO 97 + H GLY 339 OK 31 89 - 35 - 2.3/114=14, 3.8/640=5...(10) HB3 PRO 97 - H GLY 39 OK 30 89 - 34 - 2.3/114=14, 3.8/640=5...(8) HB3 PRO 38 - H GLY 339 OK 26 63 - 42 - 2.9/1534=12, 2.3/113=10...(11) HG LEU 68 - H GLY 339 OK 16 96 - 17 - 2529=2, 2.1/2515=2...(7) HG LEU 68 - H GLY 39 OK 16 96 - 16 - 2529=2, 2.1/2515=2...(7) HB3 PRO 58 - H GLY 339 lone 5 76 - 6 - HB3 PRO 58 - H GLY 39 lone 5 76 - 6 - HG3 GLN 101 - H GLY 339 lone 3 100 - 3 - HG3 GLN 101 - H GLY 39 lone 2 100 - 2 - QG PRO 126 - H GLY 339 lone 2 90 - 2 - QG PRO 126 - H GLY 39 lone 2 90 - 2 - HB2 GLN 101 - H GLY 339 lone 2 100 - 2 - HB2 GLN 101 - H GLY 39 lone 2 100 - 2 - HB2 GLU 41 - H GLY 339 lone 1 100 - 1 - HB2 GLU 41 - H GLY 39 lone 1 100 - 1 - HB2 GLU 125 - H GLY 339 lone 1 99 - 1 - HB2 GLU 125 - H GLY 39 lone 1 99 - 1 - QB GLU 99 - H GLY 339 lone 1 99 - 1 - QB GLU 99 - H GLY 39 lone 1 99 - 1 - Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.68 A): 8 out of 10 assignments used, quality = 0.78: QB ALA 42 + H GLY 339 OK 25 99 - 25 - 1504/3.0=7, 1510/3.0=6...(6) QB ALA 42 + H GLY 39 OK 24 99 - 24 - 1504/3.0=7, 1510/3.0=6...(6) QB ALA 102 + H GLY 339 OK 21 100 - 21 - 1504/3.0=5, 1517/3.8=5...(5) QB ALA 102 + H GLY 39 OK 20 100 - 20 - 1504/3.0=4, 1510/3.0=4...(5) HB3 LEU 118 + H GLY 339 OK 12 89 - 13 - 1517/3.8=3, 1510/3.0=3...(4) QB ALA 55 + H GLY 339 OK 12 90 - 13 - 1510/3.0=3, 1504/3.0=3...(4) QB ALA 55 + H GLY 39 OK 11 90 - 12 - 1510/3.0=3, 1504/3.0=3...(4) HB3 LEU 118 + H GLY 39 OK 11 89 - 12 - 1517/4.0=3, 1510/3.0=2...(4) ?HB3 LEU 73 - H GLY 339 lone 4 70 - 5 - 1510/3.0=1, 1504/3.0=1 ?HB3 LEU 73 - H GLY 39 lone 4 70 - 5 - 1510/3.0=1, 1504/3.0=1 Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A): 6 out of 12 assignments used, quality = 0.88: HD1 TRP 72 + H ARG 44 OK 52 100 - 52 - 54=18, 1651/3.6=14...(11) HD1 TRP 72 + H ARG 344 OK 52 100 - 52 - 54=18, 223/3.7=14...(11) HZ PHE 47 + H ARG 344 OK 18 100 - 18 - 1842/3.0=4, 291/4.9=4...(6) HZ PHE 47 + H ARG 44 OK 18 100 - 18 - 1842/3.0=4, 291/4.9=4...(6) H LEU 86 + H ARG 44 OK 12 95 - 13 - 1651/3.6=2, 1842/3.0=2...(4) H LEU 86 + H ARG 344 OK 12 95 - 13 - 1651/3.7=2, 1100/4.0=2...(4) HD1 TRP 72 - H GLU 354 lone 5 82 - 6 - 54=2 HD1 TRP 72 - H GLU 54 lone 5 82 - 6 - 54=2 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 54 lone 1 82 - 2 - HZ PHE 47 - H GLU 354 lone 1 82 - 2 - Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 4 out of 6 assignments used, quality = 0.75: HD1 TRP 72 + HE ARG 344 OK 35 97 - 36 - ~1836=10, 54/6.8=7...(6) HD1 TRP 72 + HE ARG 44 OK 33 97 - 34 - ~1836=10, 1832/2.9=6...(6) HZ PHE 47 + HE ARG 344 OK 24 99 - 25 - 291/4.0=5, ~312=4...(7) HZ PHE 47 + HE ARG 44 OK 24 99 - 24 - 291/3.8=5, ~312=4...(7) H LEU 86 - HE ARG 344 lone 10 100 - 10 - 1832/2.9=3, 1100/4.7=2...(4) H LEU 86 - HE ARG 44 lone 9 100 - 9 - 1832/2.9=3, 1100/5.1=2 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 344 lone 2 81 - 2 - ~785=1 HA HIS 51 - HE ARG 44 lone 2 81 - 2 - ~785=1 HA PRO 97 - HE ARG 344 lone 2 83 - 2 - HA PRO 97 - HE ARG 44 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 = 0.00: HA PRO 109 - HE ARG 344 lone 7 100 - 7 - 4.8/3665=2, ~1819=2...(4) HA PRO 109 - HE ARG 44 lone 7 100 - 7 - 4.8/3665=2, ~1819=2, ~3688=1 HA GLU 41 - HE ARG 44 lone 4 100 - 4 - 128/7.4=3 HA GLU 41 - HE ARG 344 lone 4 100 - 4 - 128/6.8=3 HA SER 79 - HE ARG 344 lone 1 89 - 1 - HB2 SER 79 - HE ARG 344 lone 1 89 - 1 - HA SER 79 - HE ARG 44 lone 1 89 - 1 - HB2 SER 79 - HE ARG 44 lone 1 89 - 1 - HA PRO 126 - HE ARG 344 lone 1 71 - 1 - HA PRO 126 - HE ARG 44 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 85 100 - 85 - 1.8/1835=14, 3.0/655=13...(22) HD3 ARG 70 - HE ARG 344 OK 36 85 - 42 - 1.8/2600=9, 2598=9...(12) HD3 ARG 70 - HE ARG 44 OK 35 85 - 42 - 1.8/2600=9, 2598=9...(12) HD3 PRO 75 - HE ARG 344 lone 9 100 - 9 - ~1819=1, 1803/2.9=1 HD3 PRO 75 - HE ARG 44 lone 9 100 - 8 - ~1819=1, 1803/2.9=1 QD ARG 74 - HE ARG 344 lone 5 96 - 5 - QD ARG 74 - HE ARG 44 lone 5 96 - 5 - 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 70 87 - 81 - 1835=13, 3.0/655=11...(23) HB3 PHE 50 - HE ARG 344 OK 21 96 - 22 - 2011/4.0=5, 1804/2.9=3...(9) HB3 PHE 50 - HE ARG 44 OK 20 96 - 21 - 2011/3.8=5, 1804/2.9=3...(9) HB2 CYS 69 - HE ARG 344 lone 3 71 - 5 - HB2 CYS 69 - HE ARG 44 lone 3 71 - 5 - 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 = 0.52: HB2 MET 83 + HE ARG 344 OK 18 83 - 21 - 1820/2.9=10, ~2959=3...(7) HB2 MET 83 + HE ARG 44 OK 17 83 - 21 - 1820/2.9=10, ~2959=3...(7) HG3 GLU 67 + HE ARG 344 OK 16 93 - 17 - 1.8/2478=8, 1820/2.9=4 HG3 GLU 67 + HE ARG 44 OK 16 93 - 17 - 1.8/2478=8, 1820/2.9=4 HG3 GLU 113 - HE ARG 344 lone 5 90 - 6 - 1820/2.9=2 HG3 GLU 113 - HE ARG 44 lone 5 90 - 6 - 1820/2.9=1 HG3 GLU 85 - HE ARG 344 lone 2 85 - 3 - HG3 GLU 85 - HE ARG 44 lone 2 85 - 3 - HG3 GLU 81 - HE ARG 344 lone 2 83 - 3 - HG3 GLU 81 - HE ARG 44 lone 2 83 - 3 - HG2 PRO 58 - HE ARG 344 lone 2 81 - 2 - HG2 PRO 58 - HE ARG 44 lone 2 81 - 2 - HB2 LEU 89 - HE ARG 344 lone 2 68 - 3 - HB2 LEU 89 - HE ARG 44 lone 2 68 - 2 - QG GLU 54 - HE ARG 344 lone 2 73 - 2 - QG GLU 54 - HE ARG 44 lone 2 73 - 2 - HG2 PRO 40 - HE ARG 344 lone 2 65 - 2 - HG2 PRO 40 - HE ARG 44 lone 1 65 - 2 - HG3 GLU 114 - HE ARG 344 lone 1 57 - 2 - HG3 GLU 114 - HE ARG 44 lone 1 57 - 2 - HB VAL 119 - HE ARG 344 lone 1 57 - 2 - HB VAL 119 - HE ARG 44 lone 1 57 - 2 - HB2 PRO 38 - HE ARG 344 lone 1 65 - 1 - HB2 PRO 38 - HE ARG 44 lone 1 65 - 1 - Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 4 out of 16 assignments used, quality = 0.62: HG3 ARG 70 + HE ARG 344 OK 30 71 - 42 - 3.0/2598=10, 3.0/2600=10...(10) HG3 ARG 70 + HE ARG 44 OK 30 71 - 42 - 3.0/2598=10, 3.0/2600=10...(10) QB ALA 63 + HE ARG 44 OK 13 100 - 12 - 3.5/181=3, 1698=3...(4) QB ALA 63 + HE ARG 344 OK 13 100 - 12 - 3.5/181=3, 1698=3...(4) HB3 ARG 78 - HE ARG 344 lone 6 71 - 8 - 2823/2.9=2, ~2780=2 HB3 ARG 78 - HE ARG 44 lone 6 71 - 8 - 2823/2.9=2, ~2780=2 QG ARG 108 - HE ARG 344 lone 6 71 - 8 - 3.3/3665=3 QG ARG 108 - HE ARG 44 lone 6 71 - 8 - 3.3/3665=3 HB2 LEU 96 - HE ARG 344 lone 2 98 - 2 - HB2 LEU 96 - HE ARG 44 lone 2 98 - 2 - HG12 ILE 100 - HE ARG 344 lone 2 73 - 3 - HG12 ILE 100 - HE ARG 44 lone 2 73 - 3 - HB3 LEU 122 - HE ARG 344 lone 2 90 - 2 - HB3 LEU 122 - HE ARG 44 lone 2 90 - 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 - 3.8=100 HG3 ARG 44 + HE ARG 344 OK 85 96 - 89 - 1802/2.9=19, 1817/2.9=18...(20) 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 - 7 - 717/6.8=4, 1821/4.0=2 ?HB3 LEU 73 - HE ARG 44 lone 1 46 - 2 - Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 2 out of 6 assignments used, quality = 0.95: HG2 ARG 44 + HE ARG 44 OK 83 83 - 100 - 3.8=100 HG2 ARG 44 + HE ARG 344 OK 71 83 - 85 - 1.8/655=18, 3.0/1835=14...(19) QD2 LEU 65 - HE ARG 344 OK 31 68 - 45 - 2.1/2393=6, 2.1/2400=6...(12) QD2 LEU 65 - HE ARG 44 OK 30 68 - 44 - 2.1/2393=6, 2.1/2400=6...(12) ?HB3 LEU 73 - HE ARG 344 lone 4 86 - 4 - ?HB3 LEU 73 - HE ARG 44 lone 3 86 - 4 - Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 4.94 A): 2 out of 12 assignments used, quality = 0.73: HA PHE 47 + H ARG 46 OK 49 100 - 49 - 2.9/397=25, 3.0/662=12...(10) HA PHE 47 + H ARG 346 OK 47 100 - 47 - 2.9/397=17, 3.0/662=11...(10) HA VAL 77 - H ARG 346 lone 3 100 - 3 - 133/4.5=1 HA VAL 77 - H ARG 46 lone 3 100 - 3 - HA SER 79 - H ARG 346 lone 3 81 - 3 - HA SER 79 - H ARG 46 lone 3 81 - 3 - HB2 SER 79 - H ARG 346 lone 2 81 - 3 - HB2 SER 79 - H ARG 46 lone 2 81 - 3 - HA3 GLY 57 - H ARG 346 lone 2 100 - 2 - HA3 GLY 57 - H ARG 46 lone 2 100 - 2 - HA PRO 126 - H ARG 346 lone 1 95 - 1 - HA PRO 126 - H ARG 46 lone 1 95 - 1 - Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 2 out of 20 assignments used, quality = 0.89: HA ARG 46 + H ARG 46 OK 81 81 - 100 - 2.9=100 HA ARG 46 + H ARG 346 OK 42 81 - 52 - 2.5/1960=10, 1959=9...(18) HA PHE 92 - H ARG 46 lone 6 98 - 6 - 3.0/662=1, 3.6/126=1 HA PHE 92 - H ARG 346 lone 6 98 - 6 - 3.0/662=1 HD2 PRO 75 - H ARG 46 lone 3 100 - 3 - HD2 PRO 75 - H ARG 346 lone 3 100 - 3 - HA PRO 112 - H ARG 46 lone 3 78 - 3 - HA PRO 112 - H ARG 346 lone 2 78 - 3 - HB3 SER 79 - H ARG 346 lone 2 100 - 2 - HA ILE 100 - H ARG 346 lone 2 98 - 2 - HB3 SER 79 - H ARG 46 lone 2 100 - 2 - HA ILE 100 - H ARG 46 lone 2 98 - 2 - QA GLY 121 - H ARG 346 lone 1 71 - 2 - QA GLY 121 - H ARG 46 lone 1 71 - 2 - HB3 SER 111 - H ARG 346 lone 1 99 - 1 - HB3 SER 111 - H ARG 46 lone 1 99 - 1 - HA GLN 71 - H ARG 346 lone 1 76 - 1 - HA GLN 71 - H ARG 46 lone 1 76 - 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 52 100 - 53 - 3.0/125=13, 3.0/667=9...(14) HA LEU 62 - H ARG 46 OK 18 93 - 20 - 2.9/126=3, 3.7/667=3...(9) HA LEU 93 - H ARG 46 OK 17 92 - 19 - 4.0/668=3, 2.9/664=2...(7) HA LEU 62 - H ARG 346 OK 17 93 - 18 - 2.9/126=3, 3.7/667=3...(7) HA LEU 84 - H ARG 46 OK 16 100 - 16 - 4.0/8320=5, 2.5/665=3...(4) HA LEU 93 - H ARG 346 OK 16 92 - 18 - 4.0/668=3, 2.9/664=2...(6) HA LEU 84 - H ARG 346 OK 15 100 - 15 - 4.0/8320=5, 2.5/665=2...(5) HA LYS 80 - H ARG 46 lone 6 76 - 7 - 2861/4.9=1 HA2 GLY 94 - H ARG 46 lone 6 97 - 6 - HA2 GLY 94 - H ARG 346 lone 5 97 - 5 - HA LYS 80 - H ARG 346 lone 5 76 - 6 - 284/4.2=1 HA3 GLY 94 - H ARG 46 lone 3 81 - 4 - HA3 GLY 94 - H ARG 346 lone 3 81 - 4 - Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 4 out of 16 assignments used, quality = 0.94: QD ARG 46 + H ARG 346 OK 67 100 - 67 - 2.3/1960=14, 2.1/1961=13...(14) QD ARG 46 + H ARG 46 OK 64 100 - 64 - 5.3=38, 2.1/1961=17...(8) HB2 PHE 47 + H ARG 46 OK 29 81 - 35 - 4.1/397=14, 1.8/662=9...(6) HB2 PHE 47 + H ARG 346 OK 27 81 - 34 - 4.1/397=9, 1.8/662=9...(6) HA LEU 73 - H ARG 46 lone 9 89 - 10 - 682/4.6=2, 2.9/668=2 QD ARG 103 - H ARG 346 lone 9 99 - 9 - 1962=1 HB2 PHE 50 - H ARG 46 lone 8 99 - 9 - 682/4.6=1 HB2 PHE 50 - H ARG 346 lone 8 99 - 8 - HA LEU 73 - H ARG 346 lone 8 89 - 9 - 682/4.6=2, 2.9/668=1 QD ARG 103 - H ARG 46 lone 8 99 - 8 - 1962=1 HD2 ARG 70 - H ARG 46 lone 3 73 - 4 - HD2 ARG 108 - H ARG 346 lone 3 85 - 3 - HD2 ARG 108 - H ARG 46 lone 2 85 - 3 - HD2 ARG 70 - H ARG 346 lone 2 73 - 3 - 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): 4 out of 12 assignments used, quality = 0.69: HB3 PHE 47 + H ARG 46 OK 38 89 - 43 - 4.1/397=19, 3.0/658=12...(13) HB3 PHE 47 + H ARG 346 OK 37 89 - 42 - 4.1/397=13, 3.0/658=11...(13) HB3 PHE 92 + H ARG 46 OK 11 100 - 10 - 3.0/659=2, 4.6/126=2, 675/4.6=1 HB3 PHE 92 + H ARG 346 OK 11 100 - 10 - 3.0/659=2, 4.6/126=1, 675/4.5=1 HD3 ARG 66 - H ARG 346 lone 4 93 - 4 - 675/4.5=1 HD3 ARG 66 - H ARG 46 lone 3 93 - 4 - 675/4.6=1 HD2 ARG 78 - H ARG 346 lone 3 97 - 3 - 675/4.5=1 HD2 ARG 78 - H ARG 46 lone 3 97 - 3 - HE2 LYS 80 - H ARG 46 lone 3 60 - 5 - HE2 LYS 80 - H ARG 346 lone 3 60 - 5 - HB2 CYS 49 - H ARG 346 lone 1 60 - 2 - HB2 CYS 49 - H ARG 46 lone 1 60 - 2 - Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 2 out of 10 assignments used, quality = 0.79: HA ARG 44 + H ARG 346 OK 55 100 - 55 - 1847=16, 3.0/127=16...(9) HA ARG 44 + H ARG 46 OK 53 100 - 53 - 3.6/125=17, 1847=15...(9) HG2 GLN 64 - H ARG 46 lone 4 97 - 4 - 683/4.6=1 HG2 GLN 64 - H ARG 346 lone 4 97 - 4 - 683/4.6=1 HB3 TRP 72 - H ARG 46 lone 4 65 - 6 - 676/4.6=1 HB3 TRP 72 - H ARG 346 lone 4 65 - 5 - 676/4.5=1 QB PRO 40 - H ARG 46 lone 3 100 - 3 - 683/4.6=1 QB PRO 40 - H ARG 346 lone 3 100 - 3 - HB3 ASP 120 - H ARG 46 lone 3 89 - 3 - HB3 ASP 120 - H ARG 346 lone 3 89 - 3 - Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 3 out of 26 assignments used, quality = 0.87: QB ARG 46 + H ARG 46 OK 69 99 - 70 - 3.4=59, 2.1/1961=8...(9) QB ARG 46 + H ARG 346 OK 52 99 - 53 - 1960=10, 2.5/1959=7...(25) HB2 LEU 93 + H ARG 46 OK 10 95 - 11 - 3.1/668=2, 684/4.6=1, 3.1/669=1 HB2 LEU 93 - H ARG 346 poor 10 95 - 10 - 3.1/668=2, 684/4.6=1...(4) HB3 ARG 103 - H ARG 346 lone 4 100 - 4 - HB3 ARG 103 - H ARG 46 lone 4 100 - 4 - HB2 ARG 74 - H ARG 346 lone 3 100 - 3 - 3.2/2668=2 HB2 ARG 74 - H ARG 46 lone 3 100 - 3 - 3.2/2668=2 QB ALA 61 - H ARG 46 lone 3 73 - 4 - 8147/4.6=1, 3.7/126=1 HB3 PRO 112 - H ARG 46 lone 3 98 - 3 - HB3 PRO 112 - H ARG 346 lone 3 98 - 3 - HG LEU 122 - H ARG 346 lone 3 89 - 3 - QB ALA 61 - H ARG 346 lone 3 73 - 4 - 8147/4.6=1, 3.7/126=1 HG LEU 122 - H ARG 46 lone 3 89 - 3 - HB2 LEU 65 - H ARG 46 lone 2 60 - 4 - HB2 LEU 65 - H ARG 346 lone 2 60 - 4 - HG LEU 118 - H ARG 346 lone 2 89 - 2 - HG LEU 118 - H ARG 46 lone 2 89 - 2 - HB3 GLU 125 - H ARG 346 lone 1 87 - 1 - HB3 GLU 125 - H ARG 46 lone 1 87 - 1 - HB3 GLU 113 - H ARG 346 lone 0 100 - 0 - HB3 GLU 113 - H ARG 46 lone 0 100 - 0 - HB3 GLU 81 - H ARG 346 lone 0 78 - 1 - HB3 GLU 81 - H ARG 46 lone 0 78 - 1 - HB2 ARG 124 - H ARG 346 lone 0 83 - 0 - HB2 ARG 124 - H ARG 46 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 = 0.88: HB2 LEU 45 + H ARG 46 OK 62 97 - 64 - 4.6=40, 1.8/667=14...(7) HB2 LEU 45 + H ARG 346 OK 41 97 - 43 - 1.8/667=9, 4.0/125=7...(11) QB LEU 84 + H ARG 46 OK 17 97 - 17 - 2.3/8320=5, 8247/4.9=4...(5) HB2 LEU 62 + H ARG 46 OK 15 95 - 16 - 3.0/667=3, 1872=2...(7) HB2 LEU 62 + H ARG 346 OK 14 95 - 15 - 3.0/667=2, 1872=2...(7) QB LEU 84 + H ARG 346 OK 14 97 - 14 - 2.3/8320=5, 319/3.6=2...(5) QE MET 83 - H ARG 46 lone 5 99 - 5 - QD LYS 80 - H ARG 46 lone 5 73 - 6 - 2853/4.9=1 HG3 ARG 103 - H ARG 346 lone 5 78 - 6 - QE MET 83 - H ARG 346 lone 4 99 - 4 - HG3 ARG 103 - H ARG 46 lone 4 78 - 5 - HB2 LEU 86 - H ARG 46 lone 4 100 - 4 - HB2 LEU 86 - H ARG 346 lone 4 100 - 4 - QD LYS 80 - H ARG 346 lone 4 73 - 5 - HG2 ARG 70 - H ARG 46 lone 2 81 - 3 - HG2 ARG 70 - H ARG 346 lone 2 81 - 3 - QB ARG 48 - H ARG 46 lone 2 89 - 2 - QB ARG 48 - H ARG 346 lone 2 89 - 2 - HG2 ARG 78 - H ARG 46 lone 1 100 - 1 - HG2 ARG 78 - H ARG 346 lone 1 100 - 1 - HB2 ARG 108 - H ARG 46 lone 1 100 - 1 - HB2 ARG 108 - H ARG 346 lone 1 100 - 1 - HG3 PRO 109 - H ARG 46 lone 1 89 - 1 - HG3 PRO 109 - H ARG 346 lone 1 89 - 1 - HG3 ARG 123 - H ARG 46 lone 1 95 - 1 - HG3 ARG 123 - H ARG 346 lone 1 95 - 1 - HB3 GLU 53 - H ARG 46 lone 1 71 - 1 - HB3 GLU 53 - H ARG 346 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): 5 out of 14 assignments used, quality = 0.94: QG ARG 46 + H ARG 46 OK 57 85 - 67 - 4.3=46, 2.1/664=14...(9) QG ARG 46 + H ARG 346 OK 49 85 - 58 - 2.1/1960=11, 1961=9...(17) HG LEU 45 + H ARG 46 OK 38 95 - 40 - 3.0/667=10, 2.1/1952=8...(6) HG LEU 45 + H ARG 346 OK 36 95 - 38 - 3.0/667=7, 2.1/1952=6...(10) QB ALA 43 + H ARG 46 OK 29 85 - 35 - 2.1/1576=9, 3.6/127=7...(14) QB ALA 43 - H ARG 346 OK 28 85 - 33 - 2.1/1576=8, 3.6/127=7...(11) HG2 LYS 80 - H ARG 46 lone 7 99 - 7 - HG2 LYS 80 - H ARG 346 lone 6 99 - 6 - 47/4.2=1 QB ALA 95 - H ARG 46 lone 6 90 - 7 - QB ALA 95 - H ARG 346 lone 6 90 - 7 - QG ARG 48 - H ARG 346 lone 4 97 - 4 - 678/4.5=1 QG ARG 48 - H ARG 46 lone 4 97 - 4 - 678/4.6=1 ?HB3 LEU 73 - H ARG 46 lone 0 44 - 0 - ?HB3 LEU 73 - H ARG 346 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 = 0.84: HB3 LEU 45 + H ARG 46 OK 62 87 - 72 - 4.6=51, 1.8/665=12...(8) HB3 LEU 45 + H ARG 346 OK 42 87 - 48 - 4.0/125=9, 1869=8...(11) HG LEU 62 + H ARG 46 OK 15 92 - 16 - 3.0/665=2, 687/4.6=2...(8) HG LEU 62 + H ARG 346 OK 13 92 - 14 - 687/4.6=2, 3.0/1872=2...(6) QB ALA 115 - H ARG 46 lone 3 100 - 3 - QB ALA 115 - H ARG 346 lone 3 100 - 3 - QB ALA 55 - H ARG 46 lone 1 71 - 1 - QB ALA 55 - H ARG 346 lone 1 71 - 1 - ?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): 4 out of 12 assignments used, quality = 0.61: QD2 LEU 68 + H ARG 46 OK 24 95 - 26 - 2532=13, 2533/4.6=4...(4) QD2 LEU 68 + H ARG 346 OK 24 95 - 26 - 2532=13, 2533/4.5=4...(4) QD1 LEU 93 + H ARG 346 OK 18 81 - 22 - 3270/4.2=3, 2.1/669=3...(10) QD1 LEU 93 + H ARG 46 OK 18 81 - 22 - 2.1/669=3, 3270/4.6=3...(10) ?HB3 LEU 73 - H ARG 46 lone 8 100 - 8 - 1933/4.9=1 ?HB3 LEU 73 - H ARG 346 lone 7 100 - 7 - HG LEU 65 - H ARG 46 lone 6 78 - 7 - 2.1/671=2 HG LEU 65 - H ARG 346 lone 5 78 - 7 - 2.1/671=2 QG2 VAL 119 - H ARG 46 lone 3 63 - 5 - 3978/4.6=1 QG2 VAL 119 - H ARG 346 lone 3 63 - 5 - 3978/4.5=1 QD1 LEU 118 - H ARG 46 lone 2 73 - 3 - QD1 LEU 118 - H ARG 346 lone 2 73 - 3 - Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 2 out of 10 assignments used, quality = 0.95: QD1 LEU 45 + H ARG 46 OK 87 100 - 87 - 4.9=70, 3.1/667=16...(12) QD1 LEU 45 + H ARG 346 OK 63 100 - 63 - 1952=14, 3.1/667=11...(14) QD2 LEU 93 - H ARG 346 OK 20 81 - 25 - 2.1/668=5, 3266/4.2=3...(10) QD2 LEU 93 - H ARG 46 OK 20 81 - 25 - 2.1/668=5, 3266/4.6=3...(10) QD1 LEU 89 - H ARG 346 OK 15 100 - 15 - 1947/4.2=3, 1952=2...(6) QD1 LEU 89 - H ARG 46 OK 14 100 - 14 - 1947/4.6=3, 1952=2...(6) HG LEU 73 - H ARG 46 lone 6 65 - 9 - 3.0/668=2, 2.1/1927=2 HG LEU 73 - H ARG 346 lone 6 65 - 9 - 3.0/668=2, 2.1/1927=2 ?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): 7 out of 12 assignments used, quality = 0.88: QD2 LEU 45 + H ARG 46 OK 56 65 - 86 - 4.9=69, 3.1/667=16...(9) QD2 LEU 45 + H ARG 346 OK 36 65 - 55 - 2.1/1952=11, 3.1/667=11...(12) QD1 LEU 84 + H ARG 46 OK 22 89 - 25 - 8320=10, 2.3/665=3...(6) QD1 LEU 84 + H ARG 346 OK 22 89 - 24 - 8320=10, 2.3/665=3...(6) QD2 LEU 89 + H ARG 346 OK 10 85 - 12 - 1946/4.2=3, 2.1/669=2...(5) QD1 LEU 65 + H ARG 46 OK 10 100 - 10 - 2.1/668=2, 690/4.6=2 QD1 LEU 65 + H ARG 346 OK 10 100 - 10 - 2.1/668=2, 690/4.6=2 QD2 LEU 89 - H ARG 46 poor 10 85 - 12 - 1946/4.6=2, 2.1/669=2...(5) QD1 LEU 87 - H ARG 346 poor 10 89 - 11 - 3123/3.6=3, 690/4.6=2...(4) QD1 LEU 87 - H ARG 46 poor 9 89 - 10 - 3123/3.6=2, 690/4.6=1 ?HB3 LEU 73 - H ARG 46 lone 3 96 - 3 - ?HB3 LEU 73 - H ARG 346 lone 3 96 - 3 - Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 2 out of 20 assignments used, quality = 0.87: HA ARG 46 + H PHE 47 OK 81 81 - 100 - 3.6=100 HA ARG 46 + H PHE 347 OK 34 81 - 42 - 2.9/397=14, 52/4.4=8...(9) HA PHE 92 - H PHE 347 lone 7 98 - 7 - 3.0/675=2 HA PHE 92 - H PHE 47 lone 6 98 - 7 - 3.0/675=2 QA GLY 121 - H PHE 347 lone 5 71 - 7 - 2.5/617=2, 4.4/3984=1, 3982=1 QA GLY 121 - H PHE 47 lone 5 71 - 6 - 2.5/617=2, 4.4/3984=1, 3982=1 HD2 PRO 75 - H PHE 347 lone 4 100 - 4 - 2706/4.6=2 HD2 PRO 75 - H PHE 47 lone 4 100 - 4 - 2706/4.6=2 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 2 63 - 4 - 4.7/3585=2 HA GLN 105 - H PHE 47 lone 2 63 - 4 - 4.7/3585=2 HB3 SER 79 - H PHE 347 lone 2 100 - 2 - HB3 SER 79 - H PHE 47 lone 2 100 - 2 - HA PRO 112 - H PHE 347 lone 2 78 - 2 - HA PRO 112 - H PHE 47 lone 2 78 - 2 - HA GLN 71 - H PHE 347 lone 1 76 - 1 - HB3 SER 111 - H PHE 347 lone 1 99 - 1 - HA GLN 71 - H PHE 47 lone 1 76 - 1 - HB3 SER 111 - H PHE 47 lone 1 99 - 1 - Peak 673 from n15no.peaks (3.77, 7.65, 118.26 ppm; 5.10 A): 2 out of 20 assignments used, quality = 0.54: HA LEU 45 + H PHE 47 OK 33 97 - 34 - 3.6/397=24, 1958/4.6=8...(5) HA LEU 45 + H PHE 347 OK 32 97 - 33 - 3.6/397=16, 1958/4.6=9...(6) HA ARG 66 - H PHE 347 poor 9 68 - 13 - 103/4.5=4, ~1974=3...(5) HA ARG 66 - H PHE 47 poor 8 68 - 12 - 103/4.6=4, ~1974=3...(5) HA VAL 104 - H PHE 347 lone 7 76 - 9 - 2.3/3585=4, 103/4.5=2 HA LEU 93 - H PHE 347 lone 7 78 - 9 - 660/4.5=2, 4.0/3291=1, 2.9/677=1 HA LEU 62 - H PHE 347 lone 7 99 - 7 - 660/4.5=2, 1958/4.6=1, 103/4.5=1 HA LEU 93 - H PHE 47 lone 6 78 - 8 - 660/4.6=2, 4.0/3291=1, 2.9/677=1 HA LEU 84 - H PHE 347 lone 6 97 - 7 - 103/4.5=2, 660/4.5=2 HA VAL 104 - H PHE 47 lone 6 76 - 8 - 2.3/3585=4, 103/4.6=2 HA LEU 62 - H PHE 47 lone 6 99 - 6 - 660/4.6=2, 1958/4.6=1, 103/4.6=1 HA LEU 84 - H PHE 47 lone 6 97 - 6 - 103/4.6=2, 660/4.6=2 HA3 GLY 94 - H PHE 347 lone 4 93 - 4 - 4.9/678=1 HA3 GLY 94 - H PHE 47 lone 4 93 - 4 - 4.9/678=1 HA2 GLY 94 - H PHE 347 lone 4 89 - 4 - 4.9/678=1 HA2 GLY 94 - H PHE 47 lone 4 89 - 4 - 4.9/678=1 HA LYS 80 - H PHE 347 lone 3 90 - 3 - HA LYS 80 - H PHE 47 lone 3 90 - 3 - HA GLU 113 - H PHE 347 lone 2 73 - 3 - HA GLU 113 - H PHE 47 lone 2 73 - 3 - Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 2 out of 6 assignments used, quality = 0.91: HB2 PHE 47 + H PHE 47 OK 79 95 - 84 - 4.1=71, 1.8/675=15...(6) HB2 PHE 47 + H PHE 347 OK 57 95 - 60 - 1.8/675=11, 2.4/131=10...(14) HD2 ARG 108 - H PHE 347 lone 8 92 - 9 - 3655/4.6=3, 3657/6.5=1 HD2 ARG 108 - H PHE 47 lone 8 92 - 8 - 3655/4.6=2, 3657/6.5=1 HB2 PHE 50 - H PHE 347 lone 4 65 - 7 - HB2 PHE 50 - H PHE 47 lone 4 65 - 6 - Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.90: HB3 PHE 47 + H PHE 47 OK 77 89 - 87 - 4.1=75, 1.8/674=19...(7) HB3 PHE 47 + H PHE 347 OK 57 89 - 64 - 1.8/674=13, 2.4/131=10...(17) HD3 ARG 66 - H PHE 347 poor 10 93 - 11 - ~1974=2, 298/4.5=2...(4) HB3 PHE 92 - H PHE 347 lone 10 100 - 9 - 662/4.5=1, 3245=1, 3.0/672=1 HD3 ARG 66 - H PHE 47 lone 9 93 - 10 - ~1974=2, 298/4.6=2...(4) HB3 PHE 92 - H PHE 47 lone 9 100 - 9 - 662/4.6=1, 3245=1 HD2 ARG 78 - H PHE 347 lone 7 97 - 7 - 1.8/676=3 HD2 ARG 78 - H PHE 47 lone 7 97 - 7 - 1.8/676=3 HE2 LYS 80 - H PHE 347 lone 1 60 - 2 - HE2 LYS 80 - H PHE 47 lone 1 60 - 2 - HB2 CYS 49 - H PHE 347 lone 1 60 - 1 - HB2 CYS 49 - H PHE 47 lone 1 60 - 1 - Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 3 out of 12 assignments used, quality = 0.48: HA ARG 44 + H PHE 347 OK 24 76 - 32 - 1846=8, 1847/4.5=7...(8) HA ARG 44 + H PHE 47 OK 23 76 - 31 - 1846=7, 1847/4.6=6...(7) HD3 ARG 78 + H PHE 347 OK 10 90 - 11 - 1976/4.0=4, 745/4.6=3, 1.8/675=2 HD3 ARG 78 - H PHE 47 poor 10 90 - 11 - 1976/4.1=4, 745/4.6=3, 1.8/675=2 HB3 TRP 72 - H PHE 347 lone 9 99 - 9 - 1976/4.0=3, 745/4.6=3 HB3 TRP 72 - H PHE 47 lone 8 99 - 8 - 1976/4.1=3, 745/4.6=3 QB TYR 52 - H PHE 347 lone 4 63 - 7 - 3.9/58=2, 1976/4.0=2 QB TYR 52 - H PHE 47 lone 4 63 - 7 - 3.9/58=2, 1976/4.1=2 HG2 GLN 64 - H PHE 347 lone 2 57 - 4 - HG2 GLN 64 - H PHE 47 lone 2 57 - 4 - QB PRO 40 - H PHE 347 lone 2 83 - 2 - QB PRO 40 - H PHE 47 lone 2 83 - 2 - Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 4 out of 24 assignments used, quality = 0.88: QB ARG 46 + H PHE 47 OK 74 93 - 79 - 4.0=71, 3.4/397=15...(4) QB ARG 46 + H PHE 347 OK 35 93 - 37 - 3.4/397=10, 56/4.4=7...(7) HG LEU 122 + H PHE 347 OK 18 100 - 18 - 3988=4, 2.1/3995=2...(7) HG LEU 122 + H PHE 47 OK 17 100 - 17 - 3988=3, 2.1/3995=2...(7) HB2 LEU 65 - H PHE 347 lone 8 99 - 8 - ~2379=3, 2383/6.5=1, 3236/4.0=1 HB2 LEU 65 - H PHE 47 lone 8 99 - 8 - ~2379=3, 2383/6.5=1, 3236/4.1=1 HG LEU 118 - H PHE 347 lone 6 100 - 6 - 3911=3 HG LEU 118 - H PHE 47 lone 6 100 - 6 - 3911=3 HB2 LEU 93 - H PHE 347 lone 5 99 - 5 - HB2 LEU 93 - H PHE 47 lone 5 99 - 5 - HB3 ARG 103 - H PHE 347 lone 2 78 - 3 - HB2 ARG 74 - H PHE 347 lone 2 89 - 2 - HB VAL 104 - H PHE 347 lone 2 65 - 3 - 1.9/3585=2 HB3 ARG 103 - H PHE 47 lone 2 78 - 3 - HB2 ARG 74 - H PHE 47 lone 2 89 - 2 - HB VAL 104 - H PHE 47 lone 2 65 - 3 - 1.9/3585=2 HB3 GLN 101 - H PHE 347 lone 1 96 - 1 - HB3 GLN 101 - H PHE 47 lone 1 96 - 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 - HB3 GLU 81 - H PHE 347 lone 1 100 - 1 - HB3 GLU 81 - H PHE 47 lone 1 100 - 1 - Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.11 A): 9 out of 14 assignments used, quality = 0.93: QG ARG 46 + H PHE 47 OK 66 68 - 97 - 4.2=96, 2.1/677=15...(4) QG ARG 46 + H PHE 347 OK 27 68 - 39 - 4.3/397=10, 52/3.6=8...(6) QG ARG 48 + H PHE 347 OK 26 100 - 26 - 4.3/136=9, 1989/4.6=8...(5) QG ARG 48 + H PHE 47 OK 22 100 - 22 - 4.3/136=13, 1987/4.6=6...(4) QB ALA 43 + H PHE 347 OK 20 96 - 21 - 1653/4.5=7, 4.9/1846=5...(5) QB ALA 43 + H PHE 47 OK 20 96 - 21 - 1653/4.6=7, 4.9/1846=5...(4) QB ALA 95 + H PHE 347 OK 11 98 - 11 - 1714/4.0=1 QB ALA 95 + H PHE 47 OK 10 98 - 11 - 1714/4.1=1 HG LEU 45 + H PHE 347 OK 10 99 - 10 - 4.3/673=3, 666/4.5=3, 747/4.6=2 HG LEU 45 - H PHE 47 lone 10 99 - 10 - 4.3/673=4, 666/4.6=3, 747/4.6=1 HG2 LYS 80 - H PHE 347 lone 2 100 - 2 - HG2 LYS 80 - H PHE 47 lone 2 100 - 2 - ?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 lone 6 65 - 10 - 3978=2, 3.2/3963=2, 4.1/132=2 QG2 VAL 119 - H PHE 47 lone 6 65 - 10 - 3978=2, 3.2/3963=2, 4.1/132=2 QD2 LEU 87 - H PHE 347 lone 3 97 - 3 - 3090/6.5=2 QD2 LEU 87 - H PHE 47 lone 3 97 - 3 - 3090/6.5=1 ?HB3 LEU 73 - H PHE 347 lone 3 100 - 3 - ?HB3 LEU 73 - H PHE 47 lone 2 100 - 2 - Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 4 out of 12 assignments used, quality = 0.81: HA ALA 43 + H LEU 45 OK 50 100 - 50 - 3.6/124=13, 1578=13...(10) HA ALA 43 + H LEU 345 OK 49 100 - 49 - 1578=13, 3.6/124=9...(12) HA ALA 42 + H LEU 45 OK 15 90 - 17 - 1578=4, 5.0/686=2...(7) HA ALA 42 + H LEU 345 OK 13 90 - 14 - 1578=3, 5.0/686=2...(6) HA GLU 90 - H LEU 345 lone 5 99 - 5 - 1868/4.0=1 HA GLU 90 - H LEU 45 lone 5 99 - 5 - 1868/4.0=1 HA LEU 96 - H LEU 345 lone 3 76 - 4 - HA LEU 68 - H LEU 45 lone 3 73 - 4 - 4.0/2513=1, 2488/3.6=1 HA LEU 68 - H LEU 345 lone 3 73 - 4 - 4.0/2513=1, 2488/3.6=1 HA LEU 96 - H LEU 45 lone 3 76 - 4 - HA2 GLY 39 - H LEU 345 lone 1 85 - 2 - HA2 GLY 39 - H LEU 45 lone 1 85 - 2 - 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 - 3.0=100 HA LEU 45 + H LEU 345 OK 55 100 - 55 - 3.6/125=10, 4.0/688=8...(19) HA LEU 93 - H LEU 45 OK 23 98 - 23 - 2.9/684=4, 3274/4.9=3...(8) HA LEU 93 - H LEU 345 OK 23 98 - 23 - 2.9/684=4, 3274/4.7=3...(8) HA LEU 62 - H LEU 345 OK 21 83 - 25 - 3.7/687=3, 3.0/685=3...(13) HA LEU 62 - H LEU 45 OK 20 83 - 24 - 3.7/687=3, 3.0/685=3...(12) HA LEU 84 - H LEU 345 OK 15 100 - 15 - 2.5/685=2, 4.0/690=2...(6) HA LEU 84 - H LEU 45 OK 14 100 - 14 - 2.5/685=2, 4.0/690=2...(7) HA2 GLY 94 - H LEU 45 lone 8 100 - 8 - 4.9/686=1 HA2 GLY 94 - H LEU 345 lone 8 100 - 8 - HA LYS 80 - H LEU 345 lone 5 60 - 8 - 2861/4.7=1 HA LYS 80 - H LEU 45 lone 5 60 - 8 - HA3 GLY 94 - H LEU 45 lone 4 65 - 6 - 4.9/686=1 HA3 GLY 94 - H LEU 345 lone 4 65 - 6 - 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): 6 out of 14 assignments used, quality = 0.78: QD ARG 46 + H LEU 345 OK 30 90 - 33 - 5.3/125=11, 1962/4.6=10...(6) HA LEU 73 + H LEU 345 OK 27 100 - 27 - 2.9/691=20, 237/4.6=1, 712/4.5=1 HA LEU 73 + H LEU 45 OK 24 100 - 24 - 2.9/691=18, 237/4.6=1, 712/4.6=1 QD ARG 46 + H LEU 45 OK 24 90 - 27 - 5.3/125=13, 2.3/684=6...(6) HB2 PHE 50 + H LEU 45 OK 14 81 - 17 - 2014/4.8=4, 4.4/78=3...(5) HB2 PHE 50 + H LEU 345 OK 11 81 - 14 - 4.4/78=3, 3.0/2033=2...(4) HD3 PRO 97 - H LEU 345 lone 6 100 - 6 - 3.8/3369=2, 4.7/3357=1 HD3 PRO 97 - H LEU 45 lone 6 100 - 6 - 3.8/3369=1, 4.7/3357=1 HD2 ARG 70 - H LEU 345 lone 4 97 - 4 - HD2 ARG 70 - H LEU 45 lone 4 97 - 4 - QD ARG 103 - H LEU 345 lone 4 99 - 4 - 1962/4.6=1 QD ARG 103 - H LEU 45 lone 4 99 - 4 - 1962/4.6=1 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 55 100 - 56 - 3.0/124=13, 1847/4.6=8...(12) HG2 GLN 64 - H LEU 45 OK 11 97 - 11 - 2339=1, 1812/4.6=1 HG2 GLN 64 - H LEU 345 lone 10 97 - 10 - 2339=1, 1812/4.6=1 QB PRO 40 - H LEU 45 lone 8 100 - 8 - 5.0/130=3 QB PRO 40 - H LEU 345 lone 7 100 - 7 - 5.0/130=3 HB3 TRP 72 - H LEU 45 lone 5 65 - 8 - 2643/4.6=2, 1812/4.6=1 HB3 TRP 72 - H LEU 345 lone 5 65 - 7 - 2643/4.5=2, 1812/4.6=1 HB3 ASP 120 - H LEU 45 lone 3 89 - 3 - HB3 ASP 120 - H LEU 345 lone 3 89 - 3 - Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.08 A): 6 out of 26 assignments used, quality = 0.77: QB ARG 46 + H LEU 345 OK 32 99 - 33 - 3.4/125=12, 1960/4.6=9...(7) QB ARG 46 + H LEU 45 OK 25 99 - 25 - 3.4/125=15, 2.3/682=4...(5) HB2 LEU 93 + H LEU 345 OK 24 95 - 26 - 3281=3, 392/2.9=3...(13) HB2 LEU 93 + H LEU 45 OK 24 95 - 26 - 3281=3, 2.9/681=3...(13) QB ALA 61 + H LEU 45 OK 12 73 - 17 - 8147=6, 1597/4.8=2...(4) QB ALA 61 + H LEU 345 OK 11 73 - 15 - 8147=6, 1602/3.6=2...(4) HB2 LEU 65 - H LEU 45 poor 8 60 - 13 - 3.1/690=2, 174/4.8=2...(4) HB2 LEU 65 - H LEU 345 poor 7 60 - 11 - 3.1/690=2, 2366/4.6=1 HB3 PRO 112 - H LEU 45 lone 5 98 - 5 - HB3 PRO 112 - H LEU 345 lone 4 98 - 5 - HG LEU 118 - H LEU 345 lone 3 89 - 3 - 2.1/3923=1 HG LEU 118 - H LEU 45 lone 3 89 - 3 - 2.1/3923=1 HB3 ARG 103 - H LEU 345 lone 2 100 - 2 - HB3 ARG 103 - H LEU 45 lone 2 100 - 2 - HB2 ARG 74 - H LEU 345 lone 2 100 - 2 - HB2 ARG 74 - H LEU 45 lone 2 100 - 2 - HG LEU 122 - H LEU 345 lone 1 89 - 2 - HG LEU 122 - H LEU 45 lone 1 89 - 1 - HB3 GLU 113 - H LEU 345 lone 1 100 - 1 - HB3 GLU 113 - H LEU 45 lone 1 100 - 1 - HB3 GLU 125 - H LEU 345 lone 1 87 - 1 - HB3 GLU 125 - H LEU 45 lone 1 87 - 1 - HB3 GLU 81 - H LEU 345 lone 1 78 - 1 - HB3 GLU 81 - H LEU 45 lone 1 78 - 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): 6 out of 30 assignments used, quality = 0.94: HB2 LEU 45 + H LEU 45 OK 74 97 - 76 - 4.0=57, 1.8/687=12...(12) HB2 LEU 45 + H LEU 345 OK 50 97 - 51 - 1.8/687=8, 3.1/688=8...(22) HB2 LEU 62 + H LEU 345 OK 21 95 - 23 - 3.0/687=3, 1871=2...(9) HB2 LEU 62 + H LEU 45 OK 21 95 - 22 - 3.0/687=3, 1871=2...(9) QB LEU 84 + H LEU 345 OK 16 97 - 17 - 8247/4.7=4, 319/2.9=2...(5) QB LEU 84 + H LEU 45 OK 16 97 - 16 - 8247/4.7=4, 319/3.0=2...(6) QD LYS 80 - H LEU 345 lone 6 73 - 8 - 2853/4.7=1, 2.5/686=1 QD LYS 80 - H LEU 45 lone 6 73 - 8 - 2853/4.7=1, 2.5/686=1 QE MET 83 - H LEU 345 lone 5 99 - 5 - QE MET 83 - H LEU 45 lone 4 99 - 4 - QB ARG 48 - H LEU 345 lone 4 89 - 5 - ~1958=2 QB ARG 48 - H LEU 45 lone 4 89 - 4 - ~1958=2 HB2 LEU 86 - H LEU 345 lone 3 100 - 3 - 4.3/125=1 HB2 LEU 86 - H LEU 45 lone 3 100 - 3 - 4.3/125=1 HG3 PRO 109 - H LEU 345 lone 2 89 - 2 - 3.8/130=1 HG3 PRO 109 - H LEU 45 lone 2 89 - 2 - 3.8/130=1 HG2 ARG 70 - H LEU 345 lone 2 81 - 2 - HG2 ARG 78 - H LEU 345 lone 2 100 - 2 - HG2 ARG 70 - H LEU 45 lone 2 81 - 2 - HG2 ARG 78 - H LEU 45 lone 2 100 - 2 - HB3 GLU 53 - H LEU 45 lone 2 71 - 2 - HB3 GLU 53 - H LEU 345 lone 1 71 - 2 - HG3 ARG 103 - H LEU 345 lone 1 78 - 2 - HG3 ARG 103 - H LEU 45 lone 1 78 - 1 - HB2 ARG 108 - H LEU 345 lone 1 100 - 1 - HB2 ARG 108 - H LEU 45 lone 1 100 - 1 - HG3 ARG 123 - H LEU 345 lone 0 95 - 0 - HG3 ARG 123 - H LEU 45 lone 0 95 - 0 - ?HB3 LEU 73 - H LEU 345 lone 0 27 - 0 - ?HB3 LEU 73 - H LEU 45 lone 0 27 - 0 - Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 8 out of 14 assignments used, quality = 0.93: HG LEU 45 + H LEU 45 OK 56 95 - 59 - 4.9=29, 2.1/688=12...(11) HG LEU 45 + H LEU 345 OK 47 95 - 50 - 2.1/688=9, 1949=8...(18) QB ALA 43 + H LEU 45 OK 28 85 - 33 - 3.6/124=9, 2.1/680=8...(11) QB ALA 43 + H LEU 345 OK 27 85 - 32 - 2.1/680=8, 3.6/124=6...(12) QG ARG 46 + H LEU 345 OK 15 85 - 17 - 4.3/125=6, 1961/4.6=4...(5) QB ALA 95 + H LEU 45 OK 13 90 - 15 - 8173/3.6=4, 2.1/130=2 QB ALA 95 + H LEU 345 OK 12 90 - 14 - 8173/3.6=4, 2.1/130=2 QG ARG 46 + H LEU 45 OK 12 85 - 14 - 4.3/125=7, 2.1/684=3...(4) HG2 LYS 80 - H LEU 345 lone 8 99 - 9 - 47/4.0=1 HG2 LYS 80 - H LEU 45 lone 8 99 - 8 - 47/4.0=1 QG ARG 48 - H LEU 345 lone 3 97 - 3 - QG ARG 48 - H LEU 45 lone 3 97 - 3 - ?HB3 LEU 73 - H LEU 45 lone 0 44 - 0 - ?HB3 LEU 73 - H LEU 345 lone 0 44 - 0 - Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 4 out of 12 assignments used, quality = 0.83: HB3 LEU 45 + H LEU 45 OK 58 71 - 83 - 4.0=67, 1.8/685=11...(13) HB3 LEU 45 + H LEU 345 OK 39 71 - 55 - 3.1/688=8, 1.8/685=7...(22) HG LEU 62 + H LEU 345 OK 18 78 - 22 - 3.0/685=2, 667/4.6=1...(11) HG LEU 62 + H LEU 45 OK 17 78 - 22 - 3.0/685=2, 667/4.6=2...(10) QB ALA 42 - H LEU 45 poor 7 63 - 12 - 4.9/680=4, 2.1/680=3...(4) QB ALA 42 - H LEU 345 poor 7 63 - 11 - 4.9/680=4, 2.1/680=2...(4) QB ALA 115 - H LEU 345 lone 5 97 - 5 - QB ALA 115 - H LEU 45 lone 5 97 - 5 - QB ALA 55 - H LEU 45 lone 2 87 - 2 - QB ALA 55 - H LEU 345 lone 2 87 - 2 - ?HB3 LEU 73 - H LEU 45 lone 1 75 - 1 - ?HB3 LEU 73 - H LEU 345 lone 1 75 - 1 - Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 3.78 A): 4 out of 6 assignments used, quality = 0.93: QD1 LEU 45 + H LEU 45 OK 75 96 - 78 - 4.7=53, 2.1/1949=11...(13) QD1 LEU 45 + H LEU 345 OK 59 96 - 62 - 2.1/1949=9, 1950=9...(23) QD1 LEU 89 + H LEU 345 OK 15 90 - 17 - 1947/4.0=3, 3195=2...(6) QD1 LEU 89 + H LEU 45 OK 15 90 - 16 - 1947/4.0=2, 3195=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 = 0.92: QD2 LEU 45 + H LEU 45 OK 54 65 - 82 - 4.7=58, 2.1/688=16...(11) QD2 LEU 45 + H LEU 345 OK 40 65 - 62 - 2.1/688=13, 2.1/1949=10...(21) QD1 LEU 84 + H LEU 345 OK 17 89 - 20 - 8320/4.6=3, 816/2.9=3...(8) QD1 LEU 84 + H LEU 45 OK 17 89 - 19 - 8320/4.6=4, 816/3.0=3...(7) QD1 LEU 65 + H LEU 45 OK 14 100 - 14 - 2361/4.6=2, 2.1/2407=1...(4) QD1 LEU 65 + H LEU 345 OK 14 100 - 14 - 2361/4.6=2, 2.1/2407=1...(4) QD2 LEU 89 + H LEU 345 OK 14 85 - 16 - 2.1/688=3, 1946/4.0=2...(6) QD1 LEU 87 + H LEU 345 OK 14 89 - 15 - 4.0/130=3, 3123/2.9=2...(6) QD2 LEU 89 + H LEU 45 OK 13 85 - 16 - 2.1/688=3, 1946/4.0=2...(6) QD1 LEU 87 + H LEU 45 OK 13 89 - 15 - 4.0/130=3, 3123/3.0=2...(6) ?HB3 LEU 73 - H LEU 345 lone 3 96 - 3 - ?HB3 LEU 73 - H LEU 45 lone 3 96 - 3 - Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 2 assignments used, low quality = 0.11: ?HB3 LEU 73 - H LEU 345 OK 11 52 - 21 - 717/4.5=18, 717/124=3 ?HB3 LEU 73 - H LEU 45 poor 10 52 - 19 - 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 100 100 - 100 - 4.8=100 HG3 ARG 44 + H LEU 345 OK 63 100 - 63 - 1153/3.6=16, 707/4.5=11...(11) 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 43 OK 50 99 - 51 - 1632/2.9=24, ~1630=9...(9) HA TRP 72 + H ALA 343 OK 50 99 - 50 - 1632/2.9=23, ~1630=9...(9) Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 8 out of 14 assignments used, quality = 0.69: HD3 PRO 97 + H ALA 343 OK 18 100 - 18 - 1580/3.0=4, ~3394=3...(7) HD3 PRO 97 + H ALA 43 OK 17 100 - 17 - 1580/3.0=4, ~3394=3...(7) QD ARG 46 + H ALA 43 OK 15 90 - 16 - 1580/3.0=4, ~1627=4...(6) QD ARG 46 + H ALA 343 OK 14 90 - 16 - 1580/3.0=4, ~1627=4...(6) HB2 PHE 50 + H ALA 343 OK 12 81 - 15 - 2012/2.9=3, ~2008=2...(7) HB2 PHE 50 + H ALA 43 OK 12 81 - 15 - 2012/2.9=3, ~2008=2...(7) HA LEU 73 + H ALA 43 OK 11 100 - 11 - 1580/3.0=2, ~1633=2...(5) HA LEU 73 + H ALA 343 OK 10 100 - 10 - 1580/3.0=2, ~1633=2...(5) QD ARG 103 - H ALA 343 lone 5 99 - 5 - 1797/3.6=1 QD ARG 103 - H ALA 43 lone 5 99 - 5 - 1797/3.6=1 HD2 ARG 70 - H ALA 343 lone 3 97 - 3 - HD2 ARG 70 - H ALA 43 lone 3 97 - 3 - QD ARG 124 - H ALA 343 lone 2 89 - 2 - QD ARG 124 - H ALA 43 lone 1 89 - 2 - Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 6 out of 10 assignments used, quality = 0.93: HA ARG 44 + H ALA 43 OK 52 100 - 52 - 3.0/121=20, ~1655=12...(7) HA ARG 44 + H ALA 343 OK 40 100 - 40 - 3.0/121=9, 1845/4.6=8...(12) QB PRO 40 + H ALA 43 OK 34 100 - 34 - 2.2/740=13, ~1631=9...(7) QB PRO 40 + H ALA 343 OK 33 100 - 33 - 2.2/740=12, ~1631=8...(7) HB3 TRP 72 + H ALA 43 OK 29 65 - 44 - 3.0/693=14, ~1632=11...(7) HB3 TRP 72 + H ALA 343 OK 29 65 - 44 - 3.0/693=14, ~1632=10...(7) HB3 ASP 120 - H ALA 43 lone 3 89 - 3 - HB3 ASP 120 - H ALA 343 lone 3 89 - 3 - HG2 GLN 64 - H ALA 43 lone 2 97 - 2 - HG2 GLN 64 - H ALA 343 lone 2 97 - 2 - Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 22 assignments used, low quality = 0.27: HG2 GLU 81 - H ALA 343 OK 15 100 - 15 - 1.8/2914=2, 2911=2...(7) HG2 GLU 81 - H ALA 43 OK 15 100 - 15 - 1.8/2914=2, 2911=2...(7) HG2 GLU 85 - H ALA 43 poor 8 60 - 13 - 1.8/3037=3, 2.5/3042=2...(5) HG2 GLU 85 - H ALA 343 poor 8 60 - 12 - 1.8/3037=3, 2.5/3042=2...(5) QG GLN 107 - H ALA 343 lone 5 85 - 6 - 2.1/3622=1, 3625=1 QG GLN 107 - H ALA 43 lone 5 85 - 6 - 2.1/3622=1, 3625=1 HG3 GLN 71 - H ALA 43 lone 3 57 - 5 - ~1628=1 HG3 GLN 71 - H ALA 343 lone 3 57 - 5 - ~1628=1 HG2 GLU 114 - H ALA 43 lone 2 60 - 4 - HG2 GLU 114 - H ALA 343 lone 2 60 - 4 - HG2 GLU 60 - H ALA 43 lone 2 95 - 2 - HG2 GLU 60 - H ALA 343 lone 2 95 - 2 - HB2 PRO 58 - H ALA 343 lone 2 68 - 2 - HB2 PRO 58 - H ALA 43 lone 2 68 - 2 - QG GLN 82 - H ALA 43 lone 2 68 - 2 - QG GLN 82 - H ALA 343 lone 2 68 - 2 - HB2 PRO 98 - H ALA 43 lone 1 83 - 1 - HB2 PRO 98 - H ALA 343 lone 1 83 - 1 - QG GLN 105 - H ALA 343 lone 1 85 - 1 - QG GLN 105 - H ALA 43 lone 1 85 - 1 - HG3 GLN 59 - H ALA 43 lone 1 57 - 1 - HG3 GLN 59 - H ALA 343 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 26 100 - 26 - 1654=6, 3.6/121=4...(10) HG LEU 45 - H ALA 43 OK 19 99 - 19 - ~1581=3, ~1948=3...(8) HG LEU 45 - H ALA 343 OK 19 99 - 19 - ~1581=3, ~1948=3...(8) QB ALA 95 - H ALA 343 lone 6 100 - 6 - 2.1/129=2, 1716/3.0=1 QB ALA 95 - H ALA 43 lone 6 100 - 6 - 2.1/129=2, 1716/3.0=1 HG2 LYS 80 - H ALA 343 lone 4 93 - 4 - ~1626=1 HG2 LYS 80 - H ALA 43 lone 4 93 - 4 - ~1626=1 QG ARG 66 - H ALA 43 lone 2 89 - 3 - QG ARG 66 - H ALA 343 lone 2 89 - 3 - QG ARG 48 - H ALA 343 lone 1 97 - 1 - QG ARG 48 - H ALA 43 lone 1 97 - 1 - QG ARG 74 - H ALA 343 lone 1 78 - 1 - QG ARG 74 - H ALA 43 lone 1 78 - 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 = 0.78: QB ALA 42 + H ALA 43 OK 65 83 - 78 - 3.6=68, 700/4.6=10...(9) HB3 LEU 118 + H ALA 343 OK 17 100 - 17 - 3908=4, 1.8/3906=3...(7) HB3 LEU 118 + H ALA 43 OK 17 100 - 17 - 3908=4, 1.8/3906=3...(5) QB ALA 42 + H ALA 343 OK 11 83 - 13 - 4.6/697=2, 5.0/129=2...(8) HG3 ARG 78 - H ALA 343 lone 3 90 - 4 - 2834/4.6=2 HG3 ARG 78 - H ALA 43 lone 3 90 - 4 - 2834/4.6=2 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 - 3.0=100 HA ALA 42 + H ALA 43 OK 74 90 - 82 - 3.6=75, 2.1/698=18...(8) HA ALA 43 - H ALA 343 OK 22 100 - 22 - 2.1/697=5, 3.6/121=4...(11) HA ALA 42 - H ALA 343 OK 12 90 - 13 - 2.1/698=3, 5.0/697=2...(5) HA2 GLY 39 - H ALA 43 lone 7 85 - 9 - 4.8/740=3, 1504/3.6=3 HA2 GLY 39 - H ALA 343 lone 7 85 - 9 - 4.8/740=3, 1504/3.6=3 HA LEU 96 - H ALA 343 lone 2 76 - 3 - 3.8/694=1 HA LEU 96 - H ALA 43 lone 2 76 - 3 - 3.8/694=1 HA LEU 68 - H ALA 43 lone 2 73 - 3 - HA LEU 68 - H ALA 343 lone 2 73 - 3 - HA GLU 90 - H ALA 343 lone 1 99 - 1 - 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): 1 out of 12 assignments used, quality = 0.82: QB ALA 42 + H ALA 42 OK 82 95 - 87 - 2.9=85, 698/4.6=5...(5) QB ALA 42 - H ALA 342 poor 10 95 - 11 - 1792=3, 2.1/580=1...(4) HB3 LEU 118 - H ALA 342 lone 6 97 - 7 - 698/4.5=1, 3908=1, 1.8/3906=1 HB3 LEU 118 - H ALA 42 lone 6 97 - 7 - 698/4.6=1, 3908=1, 1.8/3906=1 QB ALA 102 - H ALA 342 lone 2 97 - 2 - QB ALA 102 - H ALA 42 lone 1 97 - 1 - HG3 ARG 78 - H ALA 42 lone 1 76 - 1 - HG3 ARG 78 - H ALA 342 lone 1 76 - 1 - QB ALA 55 - H ALA 42 lone 0 76 - 0 - QB ALA 55 - H ALA 342 lone 0 76 - 0 - ?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 = 0.59: HB3 GLU 41 + H ALA 42 OK 51 100 - 51 - 4.6=48, 733/4.6=5 HB3 GLU 41 + H ALA 342 OK 16 100 - 16 - 27/3.6=6, 25/4.6=4...(4) HB3 GLU 53 - H ALA 42 lone 8 98 - 8 - 3.0/3903=3, 3.8/579=2, 4.7/579=2 HB3 GLU 53 - H ALA 342 lone 8 98 - 8 - 3.0/3903=3, 3.8/579=2, 4.7/579=2 HG LEU 84 - H ALA 342 lone 6 85 - 7 - 3021=2, 2.1/3024=1, 2.5/3012=1 HG LEU 84 - H ALA 42 lone 6 85 - 7 - 3021=2, 2.1/3024=1, 2.5/3012=1 HB ILE 100 - H ALA 342 lone 3 92 - 3 - 25/4.6=1, 21/3.6=1 HB ILE 100 - H ALA 42 lone 3 92 - 3 - 25/4.6=1, 21/3.6=1 HG LEU 87 - H ALA 342 lone 3 98 - 3 - HG LEU 87 - H ALA 42 lone 3 98 - 3 - QE MET 83 - H ALA 342 lone 2 68 - 4 - QE MET 83 - H ALA 42 lone 2 68 - 3 - HB3 ARG 74 - H ALA 342 lone 2 100 - 2 - HB3 ARG 74 - H ALA 42 lone 2 100 - 2 - HG LEU 86 - H ALA 342 lone 1 99 - 1 - HG LEU 86 - H ALA 42 lone 1 99 - 1 - HB3 ARG 124 - H ALA 342 lone 1 100 - 1 - HB3 ARG 124 - H ALA 42 lone 1 100 - 1 - HG3 PRO 112 - H ALA 342 lone 1 78 - 1 - HG3 PRO 112 - H ALA 42 lone 1 78 - 1 - QB ARG 48 - H ALA 342 lone 1 89 - 1 - QB ARG 48 - H ALA 42 lone 1 89 - 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): 3 out of 10 assignments used, quality = 0.53: HA ARG 44 + H ALA 42 OK 30 90 - 33 - 3.0/579=14, 4.9/1654=6...(7) HA ARG 44 + H ALA 342 OK 20 90 - 23 - 3.0/579=9, 695/4.5=5...(7) QB PRO 40 + H ALA 342 OK 16 95 - 17 - 730/4.6=6, 5.0/120=5, 695/4.5=4 QB PRO 40 - H ALA 42 lone 6 95 - 7 - 695/4.6=4 HB3 TRP 72 - H ALA 42 lone 6 93 - 7 - 695/4.6=3 HB3 TRP 72 - H ALA 342 lone 6 93 - 7 - 695/4.5=3 HD3 ARG 78 - H ALA 42 lone 2 76 - 3 - HD3 ARG 78 - H ALA 342 lone 2 76 - 3 - HG2 GLN 64 - H ALA 42 lone 1 76 - 2 - HG2 GLN 64 - H ALA 342 lone 1 76 - 2 - 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 - 3.0=100 HA ARG 44 + H ARG 344 OK 49 73 - 68 - 3.6/124=9, 3.0/710=9...(23) HB3 TRP 72 + H ARG 44 OK 23 99 - 23 - 3.9/54=8, 2633/3.6=7...(5) HB3 TRP 72 + H ARG 344 OK 23 99 - 23 - 3.9/54=8, 2633/3.7=7...(5) QB PRO 40 - H ARG 44 OK 13 81 - 16 - 5.0/128=3, 1629/3.6=3...(6) QB TYR 52 - H GLU 354 OK 13 47 - 27 - ~2184=7, 2.1/61=4...(9) QB PRO 40 - H ARG 344 OK 12 81 - 16 - 5.0/128=3, 1629/3.7=3...(6) QB TYR 52 - H GLU 54 OK 12 47 - 25 - ~2184=7, 2.1/61=5...(8) HA ARG 44 - H GLU 54 poor 8 53 - 14 - 1845=2, 3.0/1841=2...(7) HD3 ARG 78 - H ARG 344 lone 8 92 - 8 - 3.0/2834=4, 3.0/1343=1 HD3 ARG 78 - H ARG 44 lone 8 92 - 8 - 3.0/2834=4, 3.0/1343=1 HA ARG 44 - H GLU 354 poor 7 53 - 13 - 1845=2, 3.0/1841=2...(5) QB PRO 40 - H GLU 354 lone 5 60 - 8 - 2.2/2177=1 QB PRO 40 - H GLU 54 lone 5 60 - 8 - 2.2/2177=1 HD3 ARG 78 - H GLU 354 lone 3 70 - 5 - 3.0/2834=2, 3899/3.6=1 HD3 ARG 78 - H GLU 54 lone 3 70 - 5 - 3.0/2834=2, 3899/3.6=1 HB3 TRP 72 - H GLU 354 lone 2 80 - 3 - HB3 TRP 72 - H GLU 54 lone 2 80 - 3 - QB TYR 52 - H ARG 44 lone 2 65 - 3 - QB TYR 52 - H ARG 344 lone 2 65 - 2 - Peak 705 from n15no.peaks (3.19, 8.43, 123.79 ppm; 5.27 A): 2 out of 16 assignments used, quality = 0.98: HD2 ARG 44 + H ARG 44 OK 89 100 - 89 - 6.0=69, 3.0/707=18...(10) HD2 ARG 44 + H ARG 344 OK 85 100 - 85 - 3.0/707=16, 1.8/706=15...(17) HD2 ARG 44 - H GLU 54 OK 12 82 - 15 - 3.6/1841=3, 3.6/1849=2...(6) HD2 ARG 44 - H GLU 354 OK 12 82 - 14 - 3.6/1841=3, 3.6/1849=2...(6) HD3 ARG 70 - H ARG 344 OK 11 78 - 14 - 2598/6.8=5, 1828/4.9=2...(5) HD3 ARG 70 - H ARG 44 OK 10 78 - 13 - 2598/7.4=4, 1828/4.9=2...(5) QD ARG 74 - H ARG 344 lone 9 98 - 9 - 1150/3.0=1, 2668/127=1...(4) QD ARG 74 - H ARG 44 lone 9 98 - 9 - 2668/127=1, 1150/3.0=1...(4) HD3 PRO 75 - H ARG 344 lone 6 99 - 6 - 1828/4.9=1 HD3 PRO 75 - H ARG 44 lone 6 99 - 6 - HD3 ARG 70 - H GLU 54 lone 3 58 - 5 - 2591/3.6=2 HD3 ARG 70 - H GLU 354 lone 3 58 - 5 - 2591/3.6=2 HD3 PRO 75 - H GLU 354 lone 1 79 - 2 - HD3 PRO 75 - H GLU 54 lone 1 79 - 2 - QD ARG 74 - H GLU 354 lone 1 78 - 2 - QD ARG 74 - H GLU 54 lone 1 78 - 2 - Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 4.72 A): 4 out of 16 assignments used, quality = 0.94: HD3 ARG 44 + H ARG 344 OK 69 87 - 80 - 3.0/707=14, 3.0/709=11...(19) HD3 ARG 44 + H ARG 44 OK 68 87 - 79 - 6.0=50, 3.0/707=15...(8) HB3 PHE 50 + H ARG 344 OK 23 96 - 24 - 2011/4.9=4, ~1810=3...(9) HB3 PHE 50 + H ARG 44 OK 22 96 - 23 - 2011/4.9=4, ~1810=3...(9) HD3 ARG 44 - H GLU 54 poor 9 65 - 14 - 3.6/1841=2, 3.6/1849=2...(7) HD3 ARG 44 - H GLU 354 poor 9 65 - 14 - 3.6/1841=2, 3.6/1849=2...(7) HB2 CYS 69 - H ARG 344 lone 3 71 - 4 - HB2 CYS 69 - H ARG 44 lone 2 71 - 3 - HB3 PHE 50 - H GLU 54 lone 1 75 - 2 - HB3 PHE 50 - H GLU 354 lone 1 75 - 2 - HB3 ASP 37 - H ARG 344 lone 1 95 - 1 - HB3 ASP 37 - H ARG 44 lone 1 95 - 1 - HB3 ASP 37 - H GLU 54 lone 0 73 - 1 - HB3 ASP 37 - H GLU 354 lone 0 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 97 100 - 98 - 4.9=93, 3.0/710=17...(14) HG3 ARG 44 + H ARG 344 OK 89 100 - 90 - 1153/3.0=16, 1.8/709=14...(24) HG3 ARG 44 - H GLU 54 OK 12 81 - 15 - 3.0/1841=2, 3.0/1849=2...(7) HG3 ARG 44 - H GLU 354 OK 12 81 - 14 - 3.0/1841=2, 3.0/1849=2...(7) 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=16...(9) HB3 ARG 44 + H ARG 344 OK 73 100 - 73 - 1.8/710=12, 3.0/707=10...(20) QD1 LEU 73 - H ARG 344 OK 16 92 - 17 - 3.1/717=9, 1151/3.0=2...(4) QD1 LEU 73 - H ARG 44 OK 14 92 - 16 - 3.1/717=8, 1151/3.0=2 HB3 ARG 44 - H GLU 54 OK 10 82 - 12 - 1.8/1841=2, 1849=2...(5) HB3 ARG 44 - H GLU 354 OK 10 82 - 12 - 1.8/1841=2, 1849=2...(5) QD2 LEU 62 - H ARG 344 poor 10 97 - 10 - 1151/3.0=2, 1806/4.0=1...(5) QD2 LEU 62 - H ARG 44 lone 9 97 - 9 - 1151/3.0=2, 1806/4.0=1...(4) QD1 LEU 73 - H GLU 354 lone 2 70 - 2 - QD1 LEU 73 - H GLU 54 lone 2 70 - 2 - ?HB3 LEU 73 - H ARG 344 lone 2 41 - 4 - 1821/4.9=1, 1806/4.0=1 QD2 LEU 62 - H GLU 354 lone 1 77 - 1 - QD2 LEU 62 - H GLU 54 lone 1 77 - 1 - ?HB3 LEU 73 - H ARG 44 lone 1 41 - 2 - ?HB3 LEU 73 - H GLU 354 lone 0 29 - 0 - ?HB3 LEU 73 - H GLU 54 lone 0 29 - 0 - Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 2 out of 12 assignments used, quality = 0.94: HG2 ARG 44 + H ARG 44 OK 80 83 - 97 - 4.9=92, 1.8/707=18...(9) HG2 ARG 44 + H ARG 344 OK 69 83 - 84 - 1.8/707=17, 3.0/710=12...(21) QD2 LEU 65 - H ARG 344 OK 15 68 - 22 - 1154/3.0=4, 2374/4.0=3...(8) QD2 LEU 65 - H ARG 44 OK 14 68 - 20 - 1154/3.0=4, 1822/4.9=3...(7) HG2 ARG 44 - H GLU 54 poor 9 62 - 14 - 3.0/1841=2, 1.8/707=2...(7) HG2 ARG 44 - H GLU 354 poor 9 62 - 14 - 3.0/1841=2, 1.8/707=2...(7) ?HB3 LEU 73 - H ARG 344 lone 3 86 - 3 - ?HB3 LEU 73 - H ARG 44 lone 3 86 - 3 - QD2 LEU 65 - H GLU 54 lone 1 49 - 2 - QD2 LEU 65 - H GLU 354 lone 1 49 - 2 - ?HB3 LEU 73 - H GLU 54 lone 0 64 - 1 - ?HB3 LEU 73 - H GLU 354 lone 0 64 - 1 - Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 3 out of 20 assignments used, quality = 0.90: HB2 ARG 44 + H ARG 44 OK 74 85 - 88 - 4.0=79, 1.8/708=13...(7) HB2 ARG 44 + H ARG 344 OK 55 85 - 64 - 1.8/708=10, 3.0/707=8...(19) HG3 ARG 78 + H ARG 344 OK 10 100 - 10 - 2834=4, 1.8/1343=1 HG3 ARG 78 - H ARG 44 poor 10 100 - 10 - 2834=4, 1.8/1343=1 HB2 ARG 44 - H GLU 54 poor 7 63 - 10 - 3.0/1845=2, 1.8/1849=2...(5) HB2 ARG 44 - H GLU 354 lone 6 63 - 10 - 1.8/1849=2, 3.0/1845=1...(4) HG3 ARG 78 - H GLU 354 lone 5 81 - 6 - 2834/4.6=2, 2834=2 HG3 ARG 78 - H GLU 54 lone 5 81 - 6 - 2834/4.6=2, 2834=2 HB3 LEU 118 - H ARG 44 lone 3 89 - 4 - 3908/4.6=2 HB3 LEU 118 - H ARG 344 lone 3 89 - 4 - 3908/4.6=2 HB3 LYS 80 - H ARG 344 lone 3 92 - 3 - HB3 LYS 80 - H ARG 44 lone 3 92 - 3 - HB3 LEU 118 - H GLU 354 lone 1 67 - 1 - HB3 LEU 118 - H GLU 54 lone 1 67 - 1 - ?HB3 LEU 73 - H ARG 344 lone 0 65 - 1 - ?HB3 LEU 73 - H ARG 44 lone 0 65 - 1 - HB3 LYS 80 - H GLU 54 lone 0 70 - 1 - HB3 LYS 80 - H GLU 354 lone 0 70 - 1 - ?HB3 LEU 73 - H GLU 354 lone 0 47 - 0 - ?HB3 LEU 73 - H GLU 54 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 - 2.9=100 HA GLU 54 + H GLU 354 OK 49 100 - 49 - 2187=7, 100/3.4=6...(23) HD3 PRO 58 - H GLU 354 OK 33 96 - 35 - 2.3/2167=7, 2.3/2177=5...(11) HD3 PRO 58 - H GLU 54 OK 33 96 - 35 - 2.3/2167=7, 2.3/2177=5...(11) HD2 PRO 97 - H GLU 354 OK 18 98 - 18 - 1.8/712=2, 102/3.4=2...(5) HD2 PRO 97 - H GLU 54 OK 18 98 - 18 - 1.8/712=2, 102/3.3=2...(5) HD3 PRO 98 - H GLU 354 lone 8 99 - 8 - 600/4.4=2, 3.8/713=1 HD3 PRO 98 - H GLU 54 lone 8 99 - 8 - 600/4.6=1, 3.8/713=1 HD2 PRO 40 - H GLU 354 lone 7 87 - 8 - 2.3/2177=2 HD2 PRO 40 - H GLU 54 lone 7 87 - 8 - 2.3/2177=2 HA GLU 54 - H ARG 44 lone 4 81 - 4 - ~1845=1 HA GLU 81 - H GLU 54 lone 3 99 - 3 - HA GLU 81 - H GLU 354 lone 3 99 - 3 - HD2 PRO 40 - H ARG 44 lone 3 65 - 5 - 2.3/2177=2, 2.9/703=1 HA GLU 54 - H ARG 344 lone 3 81 - 4 - ~1845=1 HD2 PRO 40 - H ARG 344 lone 3 65 - 5 - 2.3/2177=2 HA ARG 48 - H ARG 44 lone 3 80 - 4 - ~745=2 HA ARG 48 - H ARG 344 lone 3 80 - 4 - ~745=2 HA ARG 48 - H GLU 354 lone 3 99 - 3 - HA ARG 48 - H GLU 54 lone 3 99 - 3 - HD3 PRO 58 - H ARG 344 lone 2 75 - 3 - HD3 PRO 58 - H ARG 44 lone 2 75 - 3 - HD2 PRO 126 - H GLU 354 lone 2 100 - 2 - HD2 PRO 126 - H GLU 54 lone 2 100 - 2 - HA2 GLY 110 - H GLU 354 lone 2 99 - 2 - HA2 GLY 110 - H GLU 54 lone 2 99 - 2 - HD2 PRO 97 - H ARG 44 lone 2 78 - 2 - HD2 PRO 97 - H ARG 344 lone 2 78 - 2 - HA GLU 81 - H ARG 344 lone 2 80 - 2 - HA GLU 81 - H ARG 44 lone 2 80 - 2 - HD3 PRO 112 - H GLU 54 lone 1 81 - 2 - HD3 PRO 112 - H GLU 354 lone 1 81 - 2 - HD3 PRO 98 - H ARG 44 lone 1 79 - 1 - HD3 PRO 98 - H ARG 344 lone 1 79 - 1 - HA GLU 113 - H GLU 54 lone 1 60 - 1 - HA GLU 113 - H GLU 354 lone 1 60 - 1 - QA GLY 128 - H GLU 354 lone 1 97 - 1 - QA GLY 128 - H GLU 54 lone 1 97 - 1 - HA ARG 66 - H GLU 54 lone 1 65 - 1 - HA ARG 66 - H GLU 354 lone 1 65 - 1 - HA2 GLY 110 - H ARG 44 lone 1 79 - 1 - HA2 GLY 110 - H ARG 344 lone 1 79 - 1 - HA ARG 66 - H ARG 44 lone 1 47 - 1 - HA ARG 66 - H ARG 344 lone 1 47 - 1 - HA GLU 113 - H ARG 344 lone 0 43 - 1 - HD2 PRO 126 - H ARG 44 lone 0 81 - 1 - HA VAL 104 - H GLU 54 lone 0 57 - 1 - HA VAL 104 - H GLU 354 lone 0 57 - 1 - HD2 PRO 126 - H ARG 344 lone 0 81 - 1 - HA GLU 113 - H ARG 44 lone 0 43 - 1 - HD3 PRO 112 - H ARG 344 lone 0 60 - 1 - HD3 PRO 112 - H ARG 44 lone 0 60 - 1 - QA GLY 128 - H ARG 344 lone 0 76 - 0 - QA GLY 128 - H ARG 44 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 = 0.81: HB2 PHE 50 + H ARG 344 OK 19 82 - 23 - 2014/4.9=4, 1810/3.0=4...(9) HB2 PHE 50 + H ARG 44 OK 19 82 - 23 - 2014/4.9=4, 1810/3.0=4...(9) HD3 PRO 97 + H GLU 354 OK 16 76 - 21 - 1.8/711=2, 3.0/713=2...(8) HD3 PRO 97 + H GLU 54 OK 16 76 - 21 - 1.8/711=2, 3.0/713=2...(8) HA LEU 73 + H ARG 344 OK 14 53 - 27 - 2.9/717=19, 682/4.5=3...(6) HB2 PHE 47 + H ARG 44 OK 14 72 - 20 - ~1809=8, 1810/3.0=7...(4) QD ARG 46 + H ARG 344 OK 14 81 - 17 - 5.3/127=7, 682/4.5=3...(6) HB2 PHE 47 + H ARG 344 OK 14 72 - 19 - ~1809=8, 1810/3.0=7, 5.8/647=1 QD ARG 46 + H ARG 44 OK 14 81 - 17 - 5.3/127=6, 1580/3.6=3...(6) HA LEU 73 + H ARG 44 OK 13 53 - 25 - 2.9/717=17, 682/4.6=2...(5) HD3 PRO 97 - H ARG 344 lone 4 55 - 8 - 1580/3.6=2, 694/4.6=2 HD3 PRO 97 - H ARG 44 lone 4 55 - 8 - 1580/3.6=2, 694/4.6=2 HA LEU 73 - H GLU 354 lone 3 73 - 4 - 2.9/717=2 HA LEU 73 - H GLU 54 lone 3 73 - 4 - 2.9/717=2 HB2 PHE 50 - H GLU 54 lone 3 100 - 3 - HB2 PHE 50 - H GLU 354 lone 3 100 - 3 - QD ARG 103 - H ARG 344 lone 2 70 - 3 - QD ARG 103 - H ARG 44 lone 2 70 - 3 - QD ARG 46 - H GLU 54 lone 2 100 - 2 - QD ARG 46 - H GLU 354 lone 2 100 - 2 - HB2 PHE 47 - H GLU 54 lone 2 93 - 2 - HB2 PHE 47 - H GLU 354 lone 2 93 - 2 - HD2 ARG 108 - H ARG 44 lone 2 75 - 2 - HD2 ARG 108 - H ARG 344 lone 2 75 - 2 - QD ARG 103 - H GLU 354 lone 1 92 - 2 - QD ARG 103 - H GLU 54 lone 1 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): 1 out of 52 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 - 100 - 3.3=100 QB GLU 54 - H GLU 354 OK 35 100 - 35 - 2194=6, 100/2.9=6...(16) HB3 PRO 97 - H GLU 354 poor 10 83 - 12 - 100/2.9=2, 3.0/712=1...(4) HB3 PRO 97 - H GLU 54 poor 10 83 - 12 - 100/2.9=2, 3.0/712=1...(4) HB3 GLU 60 - H GLU 354 lone 7 97 - 7 - 3.0/8132=2, 100/2.9=1 HB3 GLU 60 - H GLU 54 lone 7 97 - 7 - 3.0/8132=2, 100/2.9=1 HG LEU 68 - H ARG 44 lone 3 51 - 7 - 1528/3.6=2, ~2497=1 HG LEU 68 - H ARG 344 lone 3 51 - 6 - 1528/3.7=2, ~2497=1 HB2 GLU 81 - H GLU 54 lone 3 100 - 3 - HB2 GLU 81 - H GLU 354 lone 3 100 - 3 - QB GLU 54 - H ARG 44 lone 2 82 - 3 - HB3 PRO 98 - H GLU 354 lone 2 68 - 3 - QB GLU 54 - H ARG 344 lone 2 82 - 3 - HB3 PRO 98 - H GLU 54 lone 2 68 - 3 - QB GLN 82 - H ARG 44 lone 2 69 - 2 - ~1055=1 QB GLN 82 - H ARG 344 lone 1 69 - 2 - ~1055=1 HB2 PRO 109 - H ARG 344 lone 1 53 - 2 - 2.3/160=2 HB2 PRO 109 - H GLU 354 lone 1 73 - 2 - HB2 PRO 109 - H GLU 54 lone 1 73 - 2 - HB2 PRO 109 - H ARG 44 lone 1 53 - 2 - 2.3/160=1 HB2 GLU 81 - H ARG 44 lone 1 82 - 1 - HB2 GLU 81 - H ARG 344 lone 1 82 - 1 - HG LEU 68 - H GLU 54 lone 1 71 - 1 - HG LEU 68 - H GLU 354 lone 1 71 - 1 - HB2 GLU 113 - H GLU 354 lone 1 100 - 1 - HB2 GLU 113 - H GLU 54 lone 1 100 - 1 - HB2 ARG 103 - H GLU 354 lone 1 85 - 1 - HB2 ARG 103 - H GLU 54 lone 1 85 - 1 - HG LEU 93 - H GLU 354 lone 1 87 - 1 - HG LEU 93 - H GLU 54 lone 1 87 - 1 - HB3 PRO 97 - H ARG 44 lone 1 62 - 1 - QB GLN 82 - H GLU 54 lone 1 90 - 1 - QB GLN 82 - H GLU 354 lone 1 90 - 1 - HB3 PRO 97 - H ARG 344 lone 1 62 - 1 - HG LEU 93 - H ARG 344 lone 1 65 - 1 - HB3 GLU 60 - H ARG 344 lone 1 77 - 1 - HB3 GLU 60 - H ARG 44 lone 1 77 - 1 - HG LEU 93 - H ARG 44 lone 1 65 - 1 - QB GLU 76 - H GLU 354 lone 1 73 - 1 - QB GLU 76 - H GLU 54 lone 1 73 - 1 - QG PRO 75 - H ARG 344 lone 1 45 - 1 - QG PRO 75 - H ARG 44 lone 0 45 - 1 - HB2 GLU 113 - H ARG 344 lone 0 82 - 0 - HB2 GLU 113 - H ARG 44 lone 0 82 - 0 - QG PRO 75 - H GLU 354 lone 0 63 - 1 - QG PRO 75 - H GLU 54 lone 0 63 - 1 - HB2 ARG 103 - H ARG 344 lone 0 63 - 1 - HB2 ARG 103 - H ARG 44 lone 0 63 - 1 - HB3 PRO 98 - H ARG 344 lone 0 49 - 1 - HB3 PRO 98 - H ARG 44 lone 0 49 - 1 - QB GLU 76 - H ARG 344 lone 0 53 - 0 - QB GLU 76 - H ARG 44 lone 0 53 - 0 - Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.51 A): 2 out of 24 assignments used, quality = 0.79: HB2 ARG 44 + H ARG 44 OK 62 81 - 76 - 4.0=66, 4.6/124=8...(7) HB2 ARG 44 + H ARG 344 OK 46 81 - 57 - 1841=7, 1.8/1849=6...(19) HB2 ARG 44 - H GLU 54 lone 9 100 - 9 - 3.0/1845=2, 1841=1, 1.8/1849=1 HB2 ARG 44 - H GLU 354 lone 9 100 - 9 - 3.0/1845=1, 1841=1, 1.8/1849=1 HG3 ARG 78 - H ARG 344 lone 5 65 - 8 - 2834=3 HG3 ARG 78 - H ARG 44 lone 5 65 - 7 - 2834=3 HB3 LEU 68 - H ARG 44 lone 4 65 - 6 - HB3 LEU 68 - H ARG 344 lone 4 65 - 6 - HG3 ARG 78 - H GLU 354 lone 4 87 - 4 - 2834/4.6=2, 2834=1 HG3 ARG 78 - H GLU 54 lone 4 87 - 4 - 2834/4.6=2, 2834=1 HB3 LYS 80 - H ARG 344 lone 2 82 - 3 - HB3 LYS 80 - H ARG 44 lone 2 82 - 3 - QB ALA 117 - H ARG 44 lone 2 51 - 4 - 3904/4.6=1 QB ALA 117 - H ARG 344 lone 2 51 - 4 - QB ALA 117 - H GLU 354 lone 2 71 - 3 - QB ALA 117 - H GLU 54 lone 2 71 - 3 - HB3 LEU 68 - H GLU 54 lone 1 87 - 2 - HB3 LEU 68 - H GLU 354 lone 1 87 - 2 - HB3 LYS 80 - H GLU 54 lone 0 100 - 0 - HB3 LYS 80 - H GLU 354 lone 0 100 - 0 - ?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): 7 out of 32 assignments used, quality = 0.89: QB ALA 43 + H ARG 44 OK 72 82 - 87 - 3.6=82, 2.9/121=12...(10) QB ALA 43 + H ARG 344 OK 27 82 - 33 - 1655=8, 2.9/121=5...(13) QB ALA 95 + H ARG 44 OK 13 81 - 16 - 8173/3.0=6, 2.1/160=2...(5) QB ALA 95 + H ARG 344 OK 13 81 - 16 - 8173/3.0=6, 2.1/160=2...(5) HG LEU 45 + H ARG 344 OK 12 79 - 15 - 4.9/124=5, 1949/4.5=4...(6) HG LEU 45 + H ARG 44 OK 11 79 - 14 - 4.9/124=6, 36/3.6=2...(4) QB ALA 43 + H GLU 54 OK 11 100 - 10 - 1655=3, 2.9/121=2 QB ALA 43 - H GLU 354 lone 10 100 - 10 - 1655=2, 2.9/121=2 QB ALA 95 - H GLU 354 lone 7 100 - 7 - 8175/61=2, 8176/59=2 QB ALA 95 - H GLU 54 lone 7 100 - 7 - 8175/61=2, 8176/59=2 HG LEU 45 - H GLU 54 lone 2 99 - 2 - HG2 LYS 80 - H ARG 344 lone 2 70 - 2 - HG2 LYS 80 - H ARG 44 lone 2 70 - 2 - QG ARG 48 - H ARG 344 lone 2 76 - 2 - QG ARG 48 - H GLU 354 lone 2 97 - 2 - QG ARG 48 - H ARG 44 lone 2 76 - 2 - QG ARG 48 - H GLU 54 lone 2 97 - 2 - HG LEU 45 - H GLU 354 lone 2 99 - 2 - QG ARG 74 - H ARG 344 lone 1 60 - 2 - QG ARG 74 - H ARG 44 lone 1 60 - 2 - QG ARG 66 - H ARG 44 lone 1 69 - 2 - QG ARG 66 - H ARG 344 lone 1 69 - 2 - QG ARG 66 - H GLU 54 lone 1 90 - 1 - QG ARG 66 - H GLU 354 lone 1 90 - 1 - HG2 LYS 80 - H GLU 54 lone 0 92 - 0 - HG2 LYS 80 - H GLU 354 lone 0 92 - 0 - QG ARG 74 - H GLU 54 lone 0 81 - 1 - QG ARG 74 - H GLU 354 lone 0 81 - 1 - ?HB3 LEU 73 - H ARG 344 lone 0 33 - 0 - ?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 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 - 19 - 691/4.5=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 354 lone 1 51 - 1 - ?HB3 LEU 73 - H GLU 54 lone 1 51 - 1 - Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 2 out of 28 assignments used, quality = 0.93: HA GLU 53 + H GLU 54 OK 90 100 - 91 - 3.6=87, 3.4/2093=6...(7) HA GLU 53 + H GLU 354 OK 29 100 - 29 - 2100=4, 95/4.5=4...(11) HA THR 56 - H GLU 54 OK 25 87 - 29 - 3.2/1775=4, 3.6/159=4...(12) HA THR 56 - H GLU 354 OK 25 87 - 29 - 3.2/1775=4, 3.6/159=4...(12) HA2 GLY 57 - H GLU 54 OK 11 65 - 17 - 3.0/159=4, ~2185=3...(7) HA2 GLY 57 - H GLU 354 OK 11 65 - 17 - 3.0/159=4, ~2185=3...(7) HA GLU 60 - H GLU 354 lone 9 96 - 9 - 8132=3, 8132/4.4=1 HA GLU 60 - H GLU 54 lone 9 96 - 9 - 8132=3, 8132/4.6=1 HA ALA 117 - H GLU 354 lone 5 99 - 5 - HA ALA 117 - H GLU 54 lone 5 99 - 5 - HA GLU 53 - H ARG 44 lone 5 82 - 6 - 3899/3.0=1, 3903/4.6=1 HA GLU 53 - H ARG 344 lone 4 82 - 5 - 3899/3.0=1, 3903/4.6=1 HA ALA 117 - H ARG 44 lone 4 80 - 4 - HA ALA 117 - H ARG 344 lone 4 80 - 4 - HA GLU 67 - H GLU 54 lone 2 76 - 3 - HA GLU 67 - H GLU 354 lone 2 76 - 3 - HA3 GLY 39 - H GLU 354 lone 1 73 - 2 - HA3 GLY 39 - H GLU 54 lone 1 73 - 2 - HA3 GLY 39 - H ARG 44 lone 1 53 - 2 - HA3 GLY 39 - H ARG 344 lone 1 53 - 2 - HA GLU 60 - H ARG 344 lone 1 75 - 1 - HA GLU 60 - H ARG 44 lone 1 75 - 1 - HA GLU 67 - H ARG 44 lone 1 55 - 2 - HA GLU 67 - H ARG 344 lone 1 55 - 1 - HA THR 56 - H ARG 44 lone 1 65 - 1 - HA THR 56 - H ARG 344 lone 1 65 - 1 - HA2 GLY 57 - H ARG 344 lone 0 47 - 1 - HA2 GLY 57 - H ARG 44 lone 0 47 - 1 - Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 6 out of 44 assignments used, quality = 0.95: HA GLU 54 + H GLU 54 OK 82 82 - 100 - 2.9=100 HA GLU 54 + H GLU 354 OK 41 82 - 50 - 2187=7, 100/3.4=6...(19) HD3 PRO 58 + H GLU 354 OK 21 63 - 33 - 2.3/2167=7, 2.3/2177=5...(12) HD3 PRO 58 + H GLU 54 OK 21 63 - 33 - 2.3/2167=7, 2.3/2177=5...(12) HD2 PRO 97 + H GLU 354 OK 12 69 - 17 - 102/3.4=2, 1.8/712=2...(6) HD2 PRO 97 + H GLU 54 OK 12 69 - 17 - 102/3.3=2, 1.8/712=2...(6) HD3 PRO 98 - H GLU 354 lone 7 82 - 8 - 600/4.4=2 HD2 PRO 40 - H GLU 354 lone 7 76 - 9 - 2.3/2177=2 HD3 PRO 98 - H GLU 54 lone 7 82 - 8 - 600/4.6=2 HD2 PRO 40 - H GLU 54 lone 7 76 - 9 - 2.3/2177=2 HD2 PRO 40 - H ARG 44 lone 6 97 - 6 - 2.3/2177=2, 2.9/703=2 HD2 PRO 40 - H ARG 344 lone 6 97 - 6 - 2.3/2177=2, 2.9/703=2 HA GLU 54 - H ARG 44 lone 5 100 - 5 - ~1845=1 HA ARG 48 - H ARG 44 lone 4 100 - 4 - ~745=3 HA ARG 48 - H ARG 344 lone 4 100 - 4 - ~745=3 HA GLU 54 - H ARG 344 lone 4 100 - 4 - ~1845=1 HA GLU 81 - H GLU 54 lone 3 82 - 4 - HA GLU 81 - H GLU 354 lone 3 82 - 4 - HD3 PRO 58 - H ARG 344 lone 3 85 - 3 - HD3 PRO 58 - H ARG 44 lone 3 85 - 3 - HA GLU 81 - H ARG 344 lone 3 100 - 3 - 2916/4.6=1 HA GLU 81 - H ARG 44 lone 3 100 - 3 - HA ARG 48 - H GLU 354 lone 3 82 - 3 - HA ARG 48 - H GLU 54 lone 2 82 - 3 - HD2 PRO 97 - H ARG 44 lone 2 90 - 2 - HD2 PRO 97 - H ARG 344 lone 2 90 - 2 - HD2 PRO 126 - H GLU 354 lone 1 75 - 2 - HD2 PRO 126 - H GLU 54 lone 1 75 - 2 - HA2 GLY 110 - H GLU 354 lone 1 70 - 2 - HA2 GLY 110 - H GLU 54 lone 1 70 - 2 - HD3 PRO 98 - H ARG 44 lone 1 100 - 1 - HD3 PRO 98 - H ARG 344 lone 1 100 - 1 - HA2 GLY 110 - H ARG 44 lone 1 92 - 1 - HA2 GLY 110 - H ARG 344 lone 1 92 - 1 - 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 344 lone 0 100 - 0 - QA GLY 128 - H ARG 44 lone 0 100 - 0 - HD3 PRO 112 - H ARG 344 lone 0 63 - 1 - HD3 PRO 112 - H ARG 44 lone 0 63 - 1 - Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 2 out of 32 assignments used, quality = 0.97: HA ALA 43 + H ARG 44 OK 95 95 - 100 - 3.6=100 HA ALA 42 + H ARG 44 OK 40 100 - 40 - 3.6/121=14, 5.0/1655=12...(6) HA ALA 43 - H ARG 344 OK 34 95 - 36 - 2.1/1655=8, 3.0/121=7...(11) HA ALA 42 - H ARG 344 OK 25 100 - 25 - 3.6/121=6, 2.9/579=6...(8) HA ALA 42 - H GLU 54 poor 8 82 - 10 - 2.9/579=3, 3.6/121=2...(4) HA ALA 42 - H GLU 354 lone 8 82 - 9 - 2.9/579=3, 3.6/121=2...(4) HA LEU 68 - H ARG 44 lone 7 99 - 7 - 2488/3.0=2, 37/3.6=1 HA LEU 68 - H ARG 344 lone 7 99 - 7 - 2488/3.0=2 HA ALA 43 - H GLU 54 lone 7 73 - 9 - 3.0/121=3, 2.1/1655=3, 1579=1 HA ALA 43 - H GLU 354 lone 6 73 - 9 - 3.0/121=3, 2.1/1655=2, 1579=1 HA2 GLY 39 - H ARG 44 lone 6 100 - 6 - 37/3.6=1 HA2 GLY 39 - H ARG 344 lone 6 100 - 6 - HA LEU 96 - H ARG 344 lone 5 99 - 6 - ~1182=2 HA LEU 96 - H ARG 44 lone 5 99 - 5 - ~1182=2 HA GLU 85 - H ARG 44 lone 5 95 - 5 - 3.6/647=2 HA GLU 85 - H ARG 344 lone 4 95 - 5 - 3.6/647=2 HA LEU 96 - H GLU 354 lone 3 80 - 4 - 3.8/712=1, 3.8/719=1 HA LEU 96 - H GLU 54 lone 3 80 - 4 - 3.8/712=1, 3.8/719=1 HA2 GLY 39 - H GLU 354 lone 2 82 - 3 - HA2 GLY 39 - H GLU 54 lone 2 82 - 3 - HA LEU 68 - H GLU 54 lone 2 80 - 2 - HA LEU 68 - H GLU 354 lone 2 80 - 2 - HA GLU 90 - H ARG 344 lone 2 76 - 2 - HA GLU 90 - H ARG 44 lone 1 76 - 2 - 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 354 lone 1 47 - 2 - HA GLU 114 - H GLU 54 lone 1 47 - 2 - HA GLU 114 - H ARG 44 lone 1 65 - 1 - HA GLU 114 - H ARG 344 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 = 0.85: HA GLU 53 + H GLU 54 OK 67 69 - 97 - 3.6=96, 96/4.5=6...(8) HA THR 56 + H GLU 54 OK 26 81 - 32 - 2111/2.9=5, 3.2/1775=4...(13) HA THR 56 + H GLU 354 OK 26 81 - 31 - 2111/2.9=4, 3.2/1775=4...(12) HA GLU 53 + H GLU 354 OK 18 69 - 26 - 95/4.5=4, 3898/4.7=4...(11) HA GLU 53 - H ARG 44 lone 6 90 - 6 - 3899/3.0=1, 3903/4.6=1 HA GLU 53 - H ARG 344 lone 5 90 - 6 - 3899/3.0=1, 3903/4.6=1 HA ALA 117 - H ARG 44 lone 5 99 - 5 - HA ALA 117 - H ARG 344 lone 5 99 - 5 - HA GLU 60 - H GLU 354 lone 4 49 - 8 - 8132=2, 8132/4.4=1 HA GLU 60 - H GLU 54 lone 4 49 - 8 - 8132=2, 8132/4.6=1 HA ALA 117 - H GLU 354 lone 4 79 - 4 - HA ALA 117 - H GLU 54 lone 4 79 - 4 - HA THR 56 - H ARG 44 lone 1 100 - 1 - HA THR 56 - H ARG 344 lone 1 100 - 1 - 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): 1 out of 32 assignments used, quality = 0.99: QB ALA 43 + H ARG 44 OK 99 100 - 99 - 3.6=98, 2.9/121=12...(10) QB ALA 43 - H ARG 344 OK 36 100 - 37 - 1655=9, 2.9/121=5...(14) QB ALA 95 - H ARG 344 OK 18 100 - 18 - 8173/3.0=7, 2.1/128=3...(6) QB ALA 95 - H ARG 44 OK 18 100 - 18 - 8173/3.0=7, 2.1/128=3...(6) HG LEU 45 - H ARG 344 OK 18 99 - 18 - 4.9/124=5, 1949/4.5=4...(6) HG LEU 45 - H ARG 44 OK 16 99 - 16 - 4.9/124=7, 36/3.6=3...(4) QB ALA 43 - H GLU 54 poor 9 82 - 11 - 1655=3, 2.9/121=2, 1655/4.6=1 QB ALA 43 - H GLU 354 lone 8 82 - 10 - 1655=3, 2.9/121=2 QB ALA 95 - H GLU 354 lone 5 81 - 6 - 8175/61=1, 8176/59=1 QB ALA 95 - H GLU 54 lone 5 81 - 6 - 8175/61=1, 8176/59=1 QG ARG 48 - H ARG 344 lone 3 97 - 3 - QG ARG 48 - H ARG 44 lone 3 97 - 3 - QG ARG 74 - H ARG 344 lone 3 81 - 3 - HG2 LYS 80 - H ARG 344 lone 3 92 - 3 - HG2 LYS 80 - H ARG 44 lone 3 92 - 3 - QG ARG 74 - H ARG 44 lone 2 81 - 3 - QG ARG 66 - H ARG 44 lone 2 90 - 2 - QG ARG 66 - H ARG 344 lone 2 90 - 2 - HG LEU 45 - H GLU 54 lone 2 79 - 2 - QG ARG 48 - H GLU 354 lone 2 76 - 2 - QG ARG 48 - H GLU 54 lone 2 76 - 2 - HG LEU 45 - H GLU 354 lone 1 79 - 2 - QG ARG 66 - H GLU 54 lone 1 69 - 1 - QG ARG 66 - H GLU 354 lone 1 69 - 1 - QG ARG 74 - H GLU 54 lone 0 60 - 1 - QG ARG 74 - H GLU 354 lone 0 60 - 1 - HG2 LYS 80 - H GLU 54 lone 0 70 - 0 - HG2 LYS 80 - H GLU 354 lone 0 70 - 0 - ?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 47 100 - 47 - 3574=8, 2.3/3582=8...(17) HD2 PRO 97 - H VAL 104 OK 12 90 - 13 - 4.7/725=4, 681/2.8=2, 1.8/729=1 HD2 PRO 97 - H VAL 404 OK 11 90 - 12 - 4.7/725=4, 681/3.2=2, 1.8/729=1 HD3 PRO 112 - H VAL 104 lone 6 100 - 6 - HD3 PRO 112 - H VAL 404 lone 6 100 - 5 - HD2 PRO 126 - H GLU 341 lone 5 64 - 8 - 3.0/3152=2, 3.0/3704=1 HA GLU 113 - H VAL 104 lone 5 100 - 5 - HD2 PRO 126 - H GLU 41 lone 5 64 - 8 - 3.0/3152=2, 3.0/3704=1 HA GLU 113 - H VAL 404 lone 5 100 - 5 - HD2 PRO 126 - H VAL 104 lone 5 83 - 6 - HD2 PRO 126 - H VAL 404 lone 5 83 - 6 - HD3 PRO 58 - H VAL 104 lone 4 95 - 5 - HD3 PRO 58 - H VAL 404 lone 4 95 - 4 - HA ARG 66 - H VAL 104 lone 3 100 - 3 - HA ARG 66 - H VAL 404 lone 3 100 - 3 - HA VAL 104 - H GLU 341 lone 3 84 - 4 - HA VAL 104 - H GLU 41 lone 3 84 - 4 - HA2 GLY 110 - H GLU 341 lone 2 70 - 3 - 3711/3.0=1 HA2 GLY 110 - H GLU 41 lone 2 70 - 3 - 3711/3.0=1 HD3 PRO 112 - H GLU 341 lone 2 84 - 2 - HD3 PRO 112 - H GLU 41 lone 2 84 - 2 - HA2 GLY 110 - H VAL 104 lone 2 89 - 2 - HA2 GLY 110 - H VAL 404 lone 2 89 - 2 - HD3 PRO 58 - H GLU 341 lone 1 76 - 2 - HD3 PRO 58 - H GLU 41 lone 1 76 - 2 - HA LEU 62 - H VAL 104 lone 1 81 - 2 - HA LEU 62 - H VAL 404 lone 1 81 - 2 - HA LYS 80 - H VAL 104 lone 1 96 - 1 - HA LYS 80 - H VAL 404 lone 1 96 - 1 - HD2 PRO 97 - H GLU 341 lone 1 72 - 2 - HD2 PRO 97 - H GLU 41 lone 1 72 - 1 - HA GLU 113 - H GLU 341 lone 1 84 - 1 - HA GLU 113 - H GLU 41 lone 1 84 - 1 - HA3 GLY 94 - H VAL 104 lone 1 93 - 1 - HA3 GLY 94 - H VAL 404 lone 1 93 - 1 - HA GLU 54 - H GLU 341 lone 1 45 - 2 - HA GLU 54 - H GLU 41 lone 1 45 - 2 - HA GLU 54 - H VAL 104 lone 1 60 - 1 - HA GLU 54 - H VAL 404 lone 1 60 - 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 LEU 62 - H GLU 41 lone 0 62 - 1 - HA LEU 62 - H GLU 341 lone 0 62 - 1 - HA3 GLY 94 - H GLU 341 lone 0 75 - 0 - HA3 GLY 94 - H GLU 41 lone 0 75 - 0 - Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.45 A): 4 out of 8 assignments used, quality = 0.89: QD1 LEU 96 + H VAL 104 OK 59 96 - 62 - 3591/2.8=16, ~3592=11...(21) QD1 LEU 96 + H VAL 404 OK 58 96 - 61 - 3591/3.2=15, ~3592=10...(21) ?HB3 LEU 73 + H VAL 404 OK 19 78 - 24 - 3591/3.2=6, 3589/4.0=4...(5) ?HB3 LEU 73 + H VAL 104 OK 19 78 - 24 - 3591/2.8=6, 3590/3.0=4...(5) QD1 LEU 96 - H GLU 341 lone 4 77 - 5 - QD1 LEU 96 - H GLU 41 lone 4 77 - 5 - ?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 = 0.96: QQG VAL 104 + H VAL 104 OK 94 97 - 96 - 2.8=95, 1.9/3576=8...(6) QQG VAL 104 + H VAL 404 OK 41 97 - 42 - 3582=7, 3.5/637=5...(18) QD1 ILE 100 - H VAL 104 OK 14 100 - 15 - 3.0/1676=2, 4.2/737=2...(4) QG2 ILE 100 - H VAL 104 OK 14 87 - 17 - 3.2/737=2, 1676=2...(4) QD1 ILE 100 - H VAL 404 OK 14 100 - 14 - 3.0/1676=2, 4.2/737=2...(4) QG2 ILE 100 - H VAL 404 OK 14 87 - 17 - 3.2/737=2, 1676=2...(4) QD1 LEU 122 - H VAL 404 lone 7 95 - 7 - 3994/4.6=1 QD1 LEU 122 - H VAL 104 lone 7 95 - 7 - 3994/4.6=1 QD1 ILE 100 - H GLU 341 lone 6 85 - 7 - 8116/5.2=2 QD1 ILE 100 - H GLU 41 lone 5 85 - 6 - 8116/5.1=2 QD2 LEU 86 - H VAL 104 lone 5 99 - 5 - 827/3.6=1 QD2 LEU 86 - H VAL 404 lone 5 99 - 5 - 827/3.6=1 QD2 LEU 122 - H VAL 104 lone 5 93 - 5 - QD2 LEU 122 - H VAL 404 lone 5 93 - 5 - QG1 VAL 88 - H VAL 404 lone 3 71 - 5 - QG1 VAL 88 - H VAL 104 lone 3 71 - 5 - QG2 ILE 100 - H GLU 341 lone 3 68 - 5 - QG2 VAL 77 - H VAL 104 lone 3 100 - 3 - QG2 VAL 77 - H VAL 404 lone 3 100 - 3 - QG2 ILE 100 - H GLU 41 lone 3 68 - 5 - QQG VAL 104 - H GLU 341 lone 2 80 - 3 - QG1 VAL 77 - H VAL 104 lone 2 81 - 3 - QG1 VAL 77 - H VAL 404 lone 2 81 - 3 - QQG VAL 104 - H GLU 41 lone 2 80 - 3 - ?HB3 LEU 73 - H VAL 404 lone 2 100 - 2 - ?HB3 LEU 73 - H VAL 104 lone 2 100 - 2 - QD2 LEU 86 - H GLU 341 lone 1 82 - 1 - QG2 VAL 77 - H GLU 341 lone 1 84 - 1 - QG2 VAL 77 - H GLU 41 lone 1 84 - 1 - QD2 LEU 86 - H GLU 41 lone 1 82 - 1 - QD1 LEU 122 - H GLU 341 lone 1 76 - 1 - QD1 LEU 122 - H GLU 41 lone 1 76 - 1 - QD2 LEU 122 - H GLU 341 lone 1 75 - 1 - QD2 LEU 122 - H GLU 41 lone 1 75 - 1 - QG1 VAL 88 - H GLU 341 lone 1 54 - 1 - QG1 VAL 88 - H GLU 41 lone 1 54 - 1 - QG1 VAL 77 - H GLU 341 lone 0 62 - 1 - QG1 VAL 77 - H GLU 41 lone 0 62 - 1 - ?HB3 LEU 73 - H GLU 341 lone 0 84 - 0 - ?HB3 LEU 73 - H GLU 41 lone 0 84 - 0 - Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 3.77 A): 5 out of 20 assignments used, quality = 0.80: QB ALA 102 + H VAL 104 OK 33 100 - 33 - 1794/4.6=9, 3593/2.8=8...(8) HB3 LEU 118 + H VAL 104 OK 30 83 - 37 - 3593/2.8=7, 3586/3.0=5...(13) QB ALA 102 + H VAL 404 OK 30 100 - 30 - 3593/3.2=7, 1218/4.7=5...(9) HB3 LEU 118 + H VAL 404 OK 30 83 - 36 - 3593/3.2=6, 3586/3.0=5...(13) QB ALA 42 + H GLU 41 OK 14 85 - 17 - 700/4.6=16 QB ALA 55 - H VAL 104 lone 6 95 - 7 - 3593/2.8=1, 1218/4.7=1 QB ALA 55 - H VAL 404 lone 6 95 - 7 - 3593/3.2=1, 1218/4.7=1 QB ALA 42 - H GLU 341 lone 6 85 - 7 - 5.0/118=2, ~120=2, 700/4.6=2 HB3 LEU 118 - H GLU 341 lone 5 64 - 7 - 3908/4.6=1 HB3 LEU 118 - H GLU 41 lone 5 64 - 7 - 3908/4.6=1 QB ALA 42 - H VAL 104 lone 4 100 - 4 - QB ALA 42 - H VAL 404 lone 4 100 - 4 - ?HB3 LEU 73 - H VAL 104 lone 2 71 - 3 - ?HB3 LEU 73 - H VAL 404 lone 2 71 - 3 - QB ALA 102 - H GLU 341 lone 1 85 - 1 - QB ALA 102 - H GLU 41 lone 1 85 - 1 - QB ALA 55 - H GLU 341 lone 1 76 - 1 - QB ALA 55 - H GLU 41 lone 1 76 - 1 - ?HB3 LEU 73 - H GLU 341 lone 0 53 - 1 - ?HB3 LEU 73 - H GLU 41 lone 0 53 - 1 - Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 4 out of 48 assignments used, quality = 0.77: HB VAL 104 + H VAL 104 OK 50 100 - 50 - 4.0=38, 1.9/726=11, 4.4/637=4 HB VAL 104 + H VAL 404 OK 30 100 - 30 - 1.9/3582=7, 3576=5...(9) HB3 GLN 101 + H VAL 104 OK 19 92 - 21 - 3.0/3526=4, 1.8/3534=4...(8) HB3 GLN 101 + H VAL 404 OK 18 92 - 20 - 3.0/3526=4, 1.8/3534=4...(8) HB2 PRO 109 - H VAL 104 poor 10 71 - 14 - 3.0/738=2, 4085/4.7=2...(6) HB3 PRO 98 - H VAL 104 poor 10 76 - 13 - 3576=2, 456/2.8=1...(4) HB2 PRO 109 - H VAL 404 poor 9 71 - 13 - 3.0/738=2, 4085/4.7=2...(5) HB3 PRO 98 - H VAL 404 poor 9 76 - 12 - 3576=2, 2.3/739=1, 456/3.2=1 QB ARG 70 - H VAL 404 lone 6 95 - 7 - QB ARG 70 - H VAL 104 lone 6 95 - 6 - HB2 PRO 109 - H GLU 341 poor 5 54 - 10 - 1.8/3701=1, 3704=1, 2.3/118=1 HB3 PRO 126 - H GLU 341 lone 5 72 - 7 - 1.8/3152=1 HB3 PRO 126 - H VAL 104 lone 5 90 - 6 - HB2 PRO 109 - H GLU 41 lone 5 54 - 10 - 1.8/3701=1, 3704=1 HB3 PRO 126 - H VAL 404 lone 5 90 - 6 - HB3 PRO 126 - H GLU 41 lone 5 72 - 7 - 1.8/3152=1 HB2 LEU 65 - H VAL 104 lone 2 85 - 2 - HB2 LEU 65 - H VAL 404 lone 2 85 - 2 - QB ARG 123 - H VAL 104 lone 2 99 - 2 - QB ARG 123 - H VAL 404 lone 2 99 - 2 - HB VAL 104 - H GLU 341 lone 2 85 - 2 - HB VAL 104 - H GLU 41 lone 2 85 - 2 - QB ARG 70 - H GLU 341 lone 1 76 - 2 - QB ARG 70 - H GLU 41 lone 1 76 - 2 - QG PRO 75 - H VAL 104 lone 1 81 - 1 - QG PRO 75 - H VAL 404 lone 1 81 - 1 - HB3 GLN 101 - H GLU 341 lone 1 73 - 1 - HB3 GLN 101 - H GLU 41 lone 1 73 - 1 - QB GLU 76 - H VAL 104 lone 1 71 - 1 - QB GLU 76 - H VAL 404 lone 1 71 - 1 - HB3 PRO 98 - H GLU 341 lone 1 58 - 1 - HB3 PRO 98 - H GLU 41 lone 1 58 - 1 - HB2 GLU 53 - H VAL 104 lone 0 99 - 0 - HB2 GLU 53 - H VAL 404 lone 0 99 - 0 - 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 - QB ARG 123 - H GLU 341 lone 0 82 - 0 - QB ARG 123 - H GLU 41 lone 0 82 - 0 - QG PRO 75 - H GLU 41 lone 0 62 - 0 - HB3 GLU 81 - H VAL 104 lone 0 68 - 0 - HB3 GLU 81 - H VAL 404 lone 0 68 - 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 - HB3 GLU 81 - H GLU 341 lone 0 51 - 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): 8 out of 28 assignments used, quality = 0.88: QD ARG 103 + H VAL 104 OK 44 81 - 54 - 3.4/3569=14, 3552/3.6=13...(12) QD ARG 103 + H VAL 404 OK 37 81 - 47 - 3561=9, 3552/3.6=7...(13) HD3 PRO 97 + H VAL 104 OK 19 85 - 23 - 4.7/725=6, ~681=2...(5) HD3 PRO 97 + H VAL 404 OK 19 85 - 22 - 4.7/725=6, ~681=2...(5) HA LEU 73 + H VAL 104 OK 16 85 - 18 - 2.9/725=3, ~3591=3...(7) HA LEU 73 + H VAL 404 OK 15 85 - 18 - 2.9/725=3, ~3591=2...(7) HD2 ARG 70 + H VAL 404 OK 15 83 - 18 - 2599=3, 1.8/2597=2...(7) HD2 ARG 70 + H VAL 104 OK 14 83 - 17 - 2599=3, 1.8/2597=2...(7) HD2 ARG 70 - H GLU 341 lone 5 99 - 5 - HD2 ARG 70 - H GLU 41 lone 5 99 - 5 - QD ARG 46 - H VAL 404 lone 4 66 - 6 - 3552/3.6=1, 3561=1, 449/4.7=1 QD ARG 46 - H VAL 104 lone 4 66 - 6 - 3561=1, 3552/3.6=1 QD ARG 103 - H GLU 341 lone 4 98 - 4 - QD ARG 103 - H GLU 41 lone 4 98 - 4 - HD3 PRO 97 - H GLU 341 lone 4 100 - 4 - HD3 PRO 97 - H GLU 41 lone 4 100 - 3 - HA LEU 73 - H GLU 41 lone 2 100 - 2 - HA LEU 73 - H GLU 341 lone 2 100 - 2 - HB2 PHE 50 - H VAL 104 lone 1 56 - 3 - HB2 PHE 50 - H VAL 404 lone 1 56 - 3 - QD ARG 124 - H VAL 104 lone 1 75 - 2 - QD ARG 124 - H VAL 404 lone 1 75 - 2 - QD ARG 124 - H GLU 341 lone 1 93 - 1 - QD ARG 124 - H GLU 41 lone 1 93 - 1 - HB2 PHE 50 - H GLU 41 lone 1 73 - 2 - HB2 PHE 50 - H GLU 341 lone 1 73 - 2 - QD ARG 46 - H GLU 41 lone 1 85 - 1 - QD ARG 46 - H GLU 341 lone 1 85 - 1 - Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 2 out of 20 assignments used, quality = 0.95: QB PRO 40 + H GLU 41 OK 92 92 - 100 - 3.6=100 QB PRO 40 + H GLU 341 OK 35 92 - 38 - 14/3.6=12, 2.9/1558=6...(8) HA ARG 44 - H GLU 41 OK 11 87 - 13 - 702/4.6=5, ~128=3...(4) HA ARG 44 - H GLU 341 lone 8 87 - 10 - 702/4.6=4, ~128=2...(4) QB PRO 40 - H VAL 404 lone 4 73 - 6 - 2.9/1558=1 QB PRO 40 - H VAL 104 lone 4 73 - 6 - 2.9/1558=1 HB3 TRP 72 - H GLU 341 lone 4 96 - 4 - 10/3.6=1, 702/4.6=1 HB3 TRP 72 - H GLU 41 lone 4 96 - 4 - 10/3.6=1, 702/4.6=1 HB3 TRP 72 - H VAL 404 lone 3 77 - 4 - HB3 TRP 72 - H VAL 104 lone 3 77 - 3 - HD3 ARG 78 - H GLU 341 lone 1 81 - 2 - HD3 ARG 78 - H GLU 41 lone 1 81 - 2 - HD3 ARG 78 - H VAL 104 lone 1 62 - 2 - HD3 ARG 78 - H VAL 404 lone 1 62 - 2 - HG2 GLN 64 - H GLU 41 lone 1 71 - 2 - HG2 GLN 64 - H GLU 341 lone 1 71 - 2 - HG2 GLN 64 - H VAL 404 lone 1 54 - 1 - HG2 GLN 64 - H VAL 104 lone 1 54 - 1 - HA ARG 44 - H VAL 104 lone 1 68 - 1 - HA ARG 44 - H VAL 404 lone 1 68 - 1 - Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.17 A): 6 out of 48 assignments used, quality = 0.86: HB3 GLU 41 + H GLU 41 OK 58 96 - 61 - 4.0=48, 1.8/736=8...(5) HB3 GLU 41 + H GLU 341 OK 38 96 - 40 - 3.0/735=6, 1.8/736=5...(15) HB ILE 100 + H VAL 104 OK 17 83 - 21 - 3.0/737=5, 2.1/1676=3...(5) HB ILE 100 + H VAL 404 OK 17 83 - 21 - 3.0/737=5, 2.1/1676=3...(4) HG2 ARG 103 + H VAL 104 OK 14 54 - 25 - 3.0/3569=7, 3.0/3567=6...(6) HG2 ARG 103 + H VAL 404 OK 10 54 - 19 - 3.0/3569=3, 2.5/3561=3...(7) HB ILE 100 - H GLU 341 lone 8 99 - 8 - 3.0/737=1, 25/3.9=1, 2.1/1676=1 HB ILE 100 - H GLU 41 lone 8 99 - 8 - 3.0/737=1, 2.1/1676=1, 25/4.0=1 HG LEU 87 - H GLU 341 lone 4 100 - 4 - HG LEU 87 - H GLU 41 lone 4 100 - 3 - HG LEU 86 - H VAL 104 lone 3 85 - 4 - HG LEU 86 - H VAL 404 lone 3 85 - 4 - HG LEU 84 - H GLU 341 lone 3 97 - 3 - HG3 PRO 112 - H VAL 104 lone 3 75 - 3 - HB3 ARG 74 - H GLU 341 lone 3 97 - 3 - HG LEU 84 - H GLU 41 lone 3 97 - 3 - HG3 PRO 112 - H VAL 404 lone 3 75 - 3 - HB3 ARG 74 - H GLU 41 lone 2 97 - 2 - HG LEU 84 - H VAL 104 lone 2 79 - 2 - HG LEU 87 - H VAL 404 lone 2 85 - 2 - HG LEU 87 - H VAL 104 lone 2 85 - 2 - HG LEU 84 - H VAL 404 lone 2 79 - 2 - HB3 GLU 41 - H VAL 104 lone 2 77 - 2 - HB3 GLU 41 - H VAL 404 lone 2 77 - 2 - HG2 ARG 123 - H VAL 104 lone 2 75 - 2 - HG2 ARG 123 - H VAL 404 lone 1 75 - 2 - HB3 GLU 53 - H GLU 341 lone 1 89 - 2 - HB3 GLU 53 - H GLU 41 lone 1 89 - 2 - HG3 PRO 112 - H GLU 341 lone 1 93 - 1 - HG3 PRO 112 - H GLU 41 lone 1 93 - 1 - HG LEU 86 - H GLU 341 lone 1 100 - 1 - HG LEU 86 - H GLU 41 lone 1 100 - 1 - HB3 ARG 74 - H VAL 104 lone 1 80 - 1 - HB3 ARG 74 - H VAL 404 lone 1 80 - 1 - HG2 ARG 103 - H GLU 341 lone 1 71 - 1 - HG2 ARG 103 - H GLU 41 lone 1 71 - 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 0 81 - 1 - HB3 ARG 124 - H VAL 104 lone 0 81 - 1 - HG2 ARG 123 - H GLU 341 lone 0 93 - 0 - HG2 ARG 123 - H GLU 41 lone 0 93 - 0 - QB ARG 48 - H GLU 341 lone 0 71 - 0 - QB ARG 48 - H GLU 41 lone 0 71 - 0 - HB3 GLU 53 - H VAL 104 lone 0 70 - 0 - HB3 GLU 53 - H VAL 404 lone 0 70 - 0 - QB ARG 48 - H VAL 404 lone 0 54 - 0 - QB ARG 48 - H VAL 104 lone 0 54 - 0 - Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 4 out of 28 assignments used, quality = 0.76: HG2 GLU 41 + H GLU 41 OK 48 100 - 48 - 5.1=29, 1.8/735=12...(4) HG2 GLU 41 + H GLU 341 OK 40 100 - 41 - 1.8/735=9, 1573/3.0=5...(13) HB2 PRO 126 + H GLU 341 OK 13 99 - 13 - 3152=2, 22/3.0=2...(6) HB2 PRO 126 + H GLU 41 OK 12 99 - 12 - 3152=2, 22/3.0=2...(6) QB GLN 107 - H VAL 104 poor 7 62 - 12 - ~3588=4, ~3584=1...(5) QB GLN 107 - H VAL 404 poor 7 62 - 11 - ~3588=3, ~3573=1...(5) HB2 PRO 126 - H VAL 104 lone 6 82 - 8 - 3587/3.0=2, 3152=1, 1.8/3704=1 HB2 PRO 126 - H VAL 404 lone 6 82 - 7 - 3587/3.0=2, 3152=1, 1.8/3704=1 QG GLU 99 - H VAL 104 lone 5 68 - 7 - 3587/3.0=2, 4.7/486=1 QG GLU 99 - H VAL 404 lone 5 68 - 7 - 3587/3.0=2, 4.7/486=1 HB2 LEU 87 - H GLU 341 lone 4 99 - 4 - HB VAL 88 - H VAL 404 lone 4 85 - 5 - 3587/3.0=2 HB VAL 88 - H VAL 104 lone 4 85 - 5 - 3587/3.0=2 HB2 LEU 87 - H GLU 41 lone 4 99 - 4 - QG GLU 99 - H GLU 341 lone 4 87 - 4 - 26/3.9=1 QG GLU 99 - H GLU 41 lone 3 87 - 4 - 26/4.0=1 HB2 LEU 87 - H VAL 404 lone 2 83 - 3 - 3587/3.0=1 HB2 LEU 87 - H VAL 104 lone 2 83 - 3 - 3587/3.0=1 QG GLU 125 - H GLU 341 lone 2 90 - 2 - QG GLU 125 - H GLU 41 lone 2 90 - 2 - HG2 GLU 41 - H VAL 404 lone 2 84 - 2 - HG2 GLU 41 - H VAL 104 lone 2 84 - 2 - 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 104 lone 1 72 - 2 - QG GLU 125 - H VAL 404 lone 1 72 - 2 - QB GLN 107 - H GLU 341 lone 1 81 - 1 - QB GLN 107 - H GLU 41 lone 1 81 - 1 - Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 2 out of 28 assignments used, quality = 0.70: HG3 GLU 41 + H GLU 41 OK 49 100 - 49 - 5.1=34, 1.8/734=10...(4) HG3 GLU 41 + H GLU 341 OK 40 100 - 41 - 1.8/734=8, 1308/3.0=7...(12) HG2 PRO 98 - H VAL 104 poor 9 80 - 11 - 2.3/3576=2, 1.8/3699=2...(4) HG2 PRO 98 - H VAL 404 poor 8 80 - 11 - 2.3/3576=2, 1.8/3699=1...(4) HG3 PRO 58 - H VAL 104 lone 3 85 - 4 - HG3 PRO 58 - H VAL 404 lone 3 85 - 4 - HG3 PRO 58 - H GLU 341 lone 2 100 - 2 - HG3 PRO 58 - H GLU 41 lone 2 100 - 2 - HG3 GLU 41 - H VAL 104 lone 2 85 - 2 - HG3 GLU 41 - H VAL 404 lone 2 85 - 2 - HG2 PRO 98 - H GLU 341 lone 2 97 - 2 - HG2 PRO 98 - H GLU 41 lone 2 97 - 2 - HB VAL 77 - H VAL 104 lone 1 83 - 2 - HB2 MET 83 - H GLU 341 lone 1 76 - 2 - HB VAL 77 - H VAL 404 lone 1 83 - 2 - HB2 MET 83 - H GLU 41 lone 1 76 - 2 - HG3 GLU 113 - H VAL 104 lone 1 49 - 3 - HG3 GLU 113 - H VAL 404 lone 1 49 - 3 - HB VAL 77 - H GLU 341 lone 1 99 - 1 - HB VAL 77 - H GLU 41 lone 1 99 - 1 - HB2 MET 83 - H VAL 104 lone 1 58 - 1 - HB2 MET 83 - H VAL 404 lone 1 58 - 1 - HG3 GLU 81 - H GLU 41 lone 1 76 - 1 - HG3 GLU 81 - H GLU 341 lone 1 76 - 1 - HG3 GLU 113 - H GLU 341 lone 0 65 - 1 - HG3 GLU 113 - H GLU 41 lone 0 65 - 1 - HG3 GLU 81 - H VAL 104 lone 0 58 - 1 - HG3 GLU 81 - H VAL 404 lone 0 58 - 1 - Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 6 out of 44 assignments used, quality = 0.86: HB2 GLU 41 + H GLU 41 OK 52 100 - 52 - 4.0=41, 1.8/733=8...(4) HB2 GLU 41 + H GLU 341 OK 34 100 - 35 - 3.0/735=6, 1.8/733=5...(13) HB2 GLN 101 + H VAL 104 OK 19 85 - 23 - 3534=5, 3.0/3526=5...(7) HB2 GLN 101 + H VAL 404 OK 18 85 - 22 - 3534=5, 3.0/3526=5...(6) HG3 GLN 101 + H VAL 104 OK 17 85 - 20 - 3.0/3534=4, 3.9/3526=4...(7) HG3 GLN 101 + H VAL 404 OK 16 85 - 19 - 3.0/3534=4, 3.9/3526=4...(6) QG PRO 126 - H GLU 341 lone 7 95 - 8 - 2.2/734=2, 20/3.0=1, 2.2/3704=1 QG PRO 126 - H GLU 41 lone 7 95 - 7 - 2.2/734=2, 20/3.0=1, 2.2/3704=1 QB GLU 99 - H VAL 104 lone 5 81 - 6 - 4.0/486=1 QB GLU 99 - H VAL 404 lone 5 81 - 6 - 4.0/486=1 HB3 PRO 97 - H VAL 104 lone 4 64 - 6 - 3.0/729=1 QG PRO 126 - H VAL 104 lone 4 76 - 5 - HB3 PRO 97 - H VAL 404 lone 4 64 - 6 - QB GLU 99 - H GLU 341 lone 4 98 - 4 - QG PRO 126 - H VAL 404 lone 3 76 - 5 - QB GLU 99 - H GLU 41 lone 3 98 - 3 - HB2 GLU 125 - H GLU 341 lone 2 100 - 2 - HB2 GLN 101 - H GLU 341 lone 2 100 - 2 - HB2 GLN 101 - H GLU 41 lone 2 100 - 2 - HB3 PRO 58 - H VAL 104 lone 2 64 - 3 - HB2 GLU 125 - H GLU 41 lone 2 100 - 2 - HB3 PRO 58 - H VAL 404 lone 2 64 - 3 - HG3 GLN 101 - H GLU 341 lone 2 100 - 2 - HG3 GLN 101 - H GLU 41 lone 2 100 - 2 - HB2 GLU 125 - H VAL 104 lone 1 84 - 2 - HB2 GLU 125 - H VAL 404 lone 1 84 - 2 - HB2 GLU 41 - H VAL 104 lone 1 85 - 2 - HB2 GLU 41 - H VAL 404 lone 1 85 - 2 - HB3 PRO 58 - H GLU 341 lone 1 83 - 2 - HB3 PRO 58 - H GLU 41 lone 1 83 - 1 - HB3 PRO 97 - H GLU 341 lone 1 83 - 1 - HB3 PRO 97 - H GLU 41 lone 1 83 - 1 - HG LEU 68 - H VAL 104 lone 1 73 - 1 - HG LEU 68 - H VAL 404 lone 1 73 - 1 - QG PRO 38 - H VAL 104 lone 1 81 - 1 - QG PRO 38 - H GLU 41 lone 1 98 - 1 - QG PRO 38 - H VAL 404 lone 1 81 - 1 - QG PRO 38 - H GLU 341 lone 1 98 - 1 - HG LEU 68 - H GLU 41 lone 1 92 - 1 - HG LEU 68 - H GLU 341 lone 0 92 - 0 - HB3 PRO 38 - H GLU 341 lone 0 71 - 1 - HB3 PRO 38 - H GLU 41 lone 0 71 - 0 - HB3 PRO 38 - H VAL 104 lone 0 54 - 0 - HB3 PRO 38 - H VAL 404 lone 0 54 - 0 - Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 3.88 A): 0 out of 28 assignments used, low quality = 0.35: HA ILE 100 - H VAL 104 OK 20 79 - 25 - 3.2/1676=5, 3.0/486=3...(10) HA ILE 100 - H VAL 404 OK 19 79 - 25 - 3.2/1676=5, 3.0/486=3...(10) HA ILE 100 - H GLU 341 lone 6 97 - 6 - 3.2/1676=1, 3.0/733=1 HA ILE 100 - H GLU 41 lone 5 97 - 6 - 3.2/1676=1, 3.0/733=1 HA ALA 43 - H GLU 41 lone 4 68 - 6 - ~129=3, 1577/4.6=1 HA ALA 43 - H GLU 341 lone 3 68 - 4 - ~129=2 HD2 PRO 75 - H VAL 104 lone 2 60 - 4 - HD2 PRO 75 - H VAL 404 lone 2 60 - 4 - HA PHE 92 - H VAL 104 lone 1 45 - 3 - 3231/2.8=2 HA PHE 92 - H VAL 404 lone 1 45 - 3 - 3231/3.2=2 HD2 PRO 75 - H GLU 341 lone 1 78 - 2 - HD2 PRO 75 - H GLU 41 lone 1 78 - 1 - HB3 SER 111 - H GLU 341 lone 1 63 - 2 - HB3 SER 111 - H GLU 41 lone 1 63 - 2 - HB3 SER 111 - H VAL 104 lone 1 47 - 2 - HB3 SER 111 - H VAL 404 lone 1 47 - 2 - HA GLU 90 - H GLU 341 lone 1 90 - 1 - HA GLU 90 - H GLU 41 lone 1 90 - 1 - HA GLU 90 - H VAL 404 lone 1 72 - 1 - HA GLU 90 - H VAL 104 lone 1 72 - 1 - HA ALA 43 - H VAL 104 lone 1 51 - 1 - HA ALA 43 - H VAL 404 lone 1 51 - 1 - HB3 SER 79 - H GLU 341 lone 0 71 - 0 - HB3 SER 79 - H GLU 41 lone 0 71 - 0 - HA PHE 92 - H GLU 341 lone 0 60 - 1 - HB3 SER 79 - H VAL 104 lone 0 54 - 1 - HB3 SER 79 - H VAL 404 lone 0 54 - 1 - HA PHE 92 - H GLU 41 lone 0 60 - 1 - Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 5 out of 8 assignments used, quality = 0.82: HA GLN 101 + H VAL 104 OK 44 90 - 48 - 3526=12, 3597/2.8=11...(15) HA GLN 101 + H VAL 404 OK 43 90 - 47 - 3526=12, 3597/3.2=10...(14) HD3 PRO 109 + H VAL 104 OK 21 78 - 27 - 3597/2.8=6, 516/4.7=4...(8) HD3 PRO 109 + H VAL 404 OK 20 78 - 26 - 3597/3.2=5, 516/4.7=4...(7) HD3 PRO 109 + H GLU 341 OK 10 60 - 17 - 3.0/3701=2, 3.0/3704=2...(9) HD3 PRO 109 - H GLU 41 poor 10 60 - 16 - 3.0/3701=2, 3.0/3704=2...(9) HA GLN 101 - H GLU 341 lone 3 72 - 4 - HA GLN 101 - H GLU 41 lone 3 72 - 4 - Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 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 42 100 - 42 - 3537=6, 3.0/486=5...(13) HA LEU 118 - H VAL 104 OK 26 93 - 28 - 3.0/727=4, 1857=3...(11) HA LEU 118 - H VAL 404 OK 25 93 - 27 - 3.0/727=4, 1857=3...(12) HA PRO 98 - H VAL 104 OK 19 89 - 21 - 3578/2.8=3, 2.3/3576=2...(8) HA PRO 98 - H VAL 404 OK 18 89 - 21 - 3578/3.2=3, 3435/4.6=2...(7) HA LEU 86 - H VAL 404 lone 9 96 - 9 - 446/4.7=2, 3541/4.7=1 HA LEU 86 - H VAL 104 lone 9 96 - 9 - 446/4.3=2, 3541/4.3=1 HA GLU 99 - H VAL 104 poor 7 65 - 10 - 3.6/486=3, 3578/2.8=1...(4) HA GLU 99 - H VAL 404 poor 7 65 - 10 - 3.6/486=3, 3570/3.0=1...(4) HA LEU 118 - H GLU 341 lone 4 75 - 5 - HA LEU 118 - H GLU 41 lone 4 75 - 5 - HA ARG 103 - H GLU 341 lone 3 84 - 3 - HA ARG 103 - H GLU 41 lone 2 84 - 3 - HA GLU 99 - H GLU 341 lone 2 49 - 4 - HA GLU 76 - H VAL 104 lone 2 92 - 2 - HA GLU 76 - H VAL 404 lone 2 92 - 2 - HA GLU 99 - H GLU 41 lone 2 49 - 4 - HA PRO 98 - H GLU 341 lone 2 70 - 2 - HA PRO 98 - H GLU 41 lone 2 70 - 2 - HA LEU 86 - H GLU 341 lone 1 77 - 2 - HA LEU 86 - H GLU 41 lone 1 77 - 2 - HA GLU 76 - H GLU 341 lone 0 73 - 1 - HA GLU 76 - H GLU 41 lone 0 73 - 1 - Peak 740 from n15no.peaks (4.71, 7.86, 120.30 ppm; 4.28 A): 4 out of 4 assignments used, quality = 0.47: HA PRO 40 + H ALA 43 OK 19 89 - 21 - 1631/2.9=13, 2.2/695=5, ~1629=2 HA PRO 40 + H ALA 343 OK 18 89 - 20 - 1631/2.9=12, 2.2/695=5, ~1629=2 HA HIS 51 + H ALA 343 OK 11 93 - 12 - 1631/2.9=7, ~2046=1...(4) HA HIS 51 + H ALA 43 OK 11 93 - 12 - 1631/2.9=7, ~2046=1...(4) 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 - 3.0=100 HA ARG 48 + H ARG 348 OK 62 87 - 72 - 2.5/1991=12, 4.4/744=11...(18) HA ARG 66 - H ARG 348 lone 5 90 - 5 - 1292/4.7=1 HA ARG 66 - H ARG 48 lone 5 90 - 5 - 1292/4.2=1 HD2 PRO 97 - H ARG 348 lone 3 100 - 3 - HD2 PRO 97 - H ARG 48 lone 3 100 - 3 - HA GLU 81 - H ARG 348 lone 3 89 - 3 - 2917/4.6=1 HD3 PRO 112 - H ARG 348 lone 3 97 - 3 - HD3 PRO 112 - H ARG 48 lone 3 97 - 3 - HA GLU 81 - H ARG 48 lone 3 89 - 3 - HA GLU 113 - H ARG 348 lone 3 87 - 3 - HA GLU 113 - H ARG 48 lone 3 87 - 3 - HD3 PRO 58 - H ARG 348 lone 2 100 - 2 - HD3 PRO 58 - H ARG 48 lone 2 100 - 2 - HA GLU 54 - H ARG 348 lone 2 92 - 2 - HA GLU 54 - H ARG 48 lone 2 92 - 2 - HD2 PRO 40 - H ARG 348 lone 2 60 - 3 - HD2 PRO 40 - H ARG 48 lone 2 60 - 3 - HA2 GLY 110 - H ARG 348 lone 2 100 - 2 - HD2 PRO 126 - H ARG 348 lone 2 99 - 2 - HA2 GLY 110 - H ARG 48 lone 2 100 - 2 - HD2 PRO 126 - H ARG 48 lone 2 99 - 2 - HA LYS 80 - H ARG 348 lone 2 68 - 2 - HD3 PRO 98 - H ARG 348 lone 1 85 - 2 - HA LYS 80 - H ARG 48 lone 1 68 - 2 - HD3 PRO 98 - H ARG 48 lone 1 85 - 2 - HA3 GLY 94 - H ARG 48 lone 1 63 - 1 - HA3 GLY 94 - H ARG 348 lone 1 63 - 1 - HA VAL 104 - H ARG 348 lone 1 85 - 1 - HA VAL 104 - H ARG 48 lone 1 85 - 1 - 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): 2 out of 8 assignments used, quality = 0.96: HB2 PHE 47 + H ARG 48 OK 91 100 - 91 - 4.2=89, 4.1/136=13...(5) HB2 PHE 47 + H ARG 348 OK 48 100 - 48 - 2.4/137=10, 4.1/136=9...(8) HD2 ARG 108 - H ARG 348 OK 29 100 - 29 - 3655=7, 5.2/147=4...(11) HD2 ARG 108 - H ARG 48 OK 28 100 - 28 - 3655=6, 5.2/147=4...(11) HB2 PHE 50 - H ARG 348 OK 12 89 - 13 - 2026/4.6=5, 2.4/79=2, 2012/4.4=1 HB2 PHE 50 - H ARG 48 OK 11 89 - 13 - 2026/4.6=4, 2.4/79=2, 2012/4.3=1 QD ARG 46 - H ARG 48 lone 4 78 - 5 - 2.1/747=2, 59/3.6=2 QD ARG 46 - H ARG 348 lone 4 78 - 5 - 2.1/747=1, 59/3.6=1 Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 2 out of 8 assignments used, quality = 0.99: HB3 PHE 47 + H ARG 48 OK 98 98 - 100 - 4.2=100 HB3 PHE 47 + H ARG 348 OK 50 98 - 51 - 2.4/137=12, 4.1/136=10...(8) HD2 ARG 78 - H ARG 348 OK 11 85 - 13 - 1.8/745=4 HD2 ARG 78 - H ARG 48 OK 11 85 - 12 - 1.8/745=4, 298/4.4=1 HD3 ARG 66 - H ARG 348 lone 9 99 - 10 - 298/4.7=2, 60/3.6=2...(4) HD3 ARG 66 - H ARG 48 lone 9 99 - 9 - 298/4.4=2, 63/4.2=2...(4) HB3 PHE 92 - H ARG 348 lone 6 99 - 6 - 675/4.6=1, 298/4.7=1 HB3 PHE 92 - H ARG 48 lone 6 99 - 6 - 675/4.6=1, 298/4.4=1 Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.93: QD ARG 48 + H ARG 348 OK 77 100 - 77 - 1173/3.0=17, 2.1/1989=14...(16) QD ARG 48 + H ARG 48 OK 72 100 - 72 - 5.3=51, 1173/3.0=18...(9) HB3 HIS 51 - H ARG 348 lone 2 63 - 3 - 4.0/65=2 HB3 HIS 51 - H ARG 48 lone 2 63 - 3 - 4.0/65=2 Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 6 out of 10 assignments used, quality = 0.61: HA ARG 44 + H ARG 348 OK 19 87 - 22 - 1809/4.7=7, 1846/4.6=6...(4) HA ARG 44 + H ARG 48 OK 19 87 - 22 - 1809/4.2=8, 1846/4.6=6...(4) HB3 TRP 72 + H ARG 348 OK 13 96 - 13 - 1976/4.7=3, 2633/4.4=2...(6) HB3 TRP 72 + H ARG 48 OK 13 96 - 13 - 1976/4.2=3, 2633/4.3=2...(5) HD3 ARG 78 + H ARG 348 OK 12 81 - 15 - 1976/4.7=4, 676/4.6=3, 1.8/743=2 HD3 ARG 78 + H ARG 48 OK 12 81 - 15 - 1976/4.2=4, 676/4.6=2, 1.8/743=2 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 348 lone 2 71 - 2 - HG2 GLN 64 - H ARG 48 lone 2 71 - 2 - 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 67 96 - 70 - 2.2/744=13, 2.1/747=11...(20) HB3 ARG 74 - H ARG 348 lone 7 100 - 7 - 2672/4.6=2, 4.8/2706=1 HB3 ARG 74 - H ARG 48 lone 7 100 - 7 - 2672/4.6=2, 4.8/2706=1 HG2 ARG 78 - H ARG 348 lone 5 68 - 7 - 3.0/745=2, 3.0/743=1 HG2 ARG 78 - H ARG 48 lone 5 68 - 7 - 3.0/745=2, 3.0/743=1 HG LEU 84 - H ARG 48 lone 4 73 - 6 - 2.1/748=3 HG LEU 84 - H ARG 348 lone 4 73 - 6 - 2.1/748=3 QE MET 83 - H ARG 348 lone 4 81 - 5 - QE MET 83 - H ARG 48 lone 4 81 - 5 - HG LEU 87 - H ARG 348 lone 3 93 - 3 - HG LEU 87 - H ARG 48 lone 3 93 - 3 - HG LEU 86 - H ARG 348 lone 2 97 - 2 - HG LEU 86 - H ARG 48 lone 2 97 - 2 - 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 1 65 - 2 - HG3 PRO 112 - H ARG 48 lone 1 65 - 2 - HB3 ARG 124 - H ARG 348 lone 1 100 - 1 - HB3 ARG 124 - H ARG 48 lone 1 100 - 1 - HB ILE 100 - H ARG 348 lone 1 83 - 1 - HB ILE 100 - H ARG 48 lone 1 83 - 1 - HB3 GLU 41 - H ARG 348 lone 1 100 - 1 - HB3 GLU 41 - H ARG 48 lone 1 100 - 1 - HG2 ARG 123 - H ARG 348 lone 1 65 - 1 - HG2 ARG 123 - H ARG 48 lone 1 65 - 1 - Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 3.58 A): 4 out of 14 assignments used, quality = 0.94: QG ARG 48 + H ARG 48 OK 74 99 - 74 - 4.3=57, 2.1/744=12...(9) QG ARG 48 + H ARG 348 OK 68 99 - 69 - 2.1/744=13, 1989=11...(19) HG LEU 45 + H ARG 348 OK 15 98 - 15 - 2.1/1954=5, 4.3/1958=5 HG LEU 45 + H ARG 48 OK 13 98 - 14 - 2.1/1954=5, 4.3/1958=4 QG ARG 46 - H ARG 48 poor 9 76 - 12 - 4.2/136=10 QG ARG 46 - H ARG 348 poor 8 76 - 10 - 4.2/136=7, 678/4.6=2 QB ALA 43 - H ARG 48 lone 8 92 - 8 - 4.9/745=2, 1630/4.2=2, 678/4.6=1 QB ALA 43 - H ARG 348 lone 7 92 - 8 - 4.9/745=2, 678/4.6=1 QB ALA 95 - H ARG 348 lone 7 96 - 7 - 763/4.6=1 QB ALA 95 - H ARG 48 lone 7 96 - 7 - HG2 LYS 80 - H ARG 348 lone 2 100 - 2 - HG2 LYS 80 - H ARG 48 lone 2 100 - 2 - ?HB3 LEU 73 - H ARG 48 lone 0 45 - 0 - ?HB3 LEU 73 - H ARG 348 lone 0 45 - 0 - Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 4.88 A): 6 out of 12 assignments used, quality = 0.79: QD2 LEU 45 + H ARG 348 OK 29 100 - 29 - 1954=13, 4.0/1958=10...(4) QD2 LEU 45 + H ARG 48 OK 26 100 - 27 - 1954=12, 4.0/1958=8...(4) QD1 LEU 84 + H ARG 48 OK 26 98 - 27 - 8319/4.4=15, 8319/322=2...(6) QD1 LEU 84 + H ARG 348 OK 26 98 - 26 - 8319/4.7=14, 8319/137=2...(6) QD1 LEU 65 + H ARG 348 OK 14 76 - 19 - 2398/4.7=10, 8285/4.7=4 QD1 LEU 65 + H ARG 48 OK 14 76 - 19 - 2398/4.4=11, 8285/4.2=5 QD1 LEU 87 - H ARG 348 lone 8 98 - 8 - 3097/4.6=1, 304/4.7=1 QD1 LEU 87 - H ARG 48 lone 8 98 - 8 - 3097/4.6=1, 304/4.4=1 QD2 LEU 89 - H ARG 348 lone 6 99 - 6 - 1954=3 QD2 LEU 89 - H ARG 48 lone 6 99 - 6 - 1954=3 ?HB3 LEU 73 - H ARG 348 lone 4 95 - 4 - ?HB3 LEU 73 - H ARG 48 lone 4 95 - 4 - Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 4 out of 14 assignments used, quality = 0.84: HA LEU 73 + H LEU 73 OK 63 63 - 100 - 3.0=100 HA LEU 73 + H LEU 373 OK 37 63 - 60 - 3.6/289=9, 2.9/753=9...(18) HD2 ARG 108 + H LEU 373 OK 19 99 - 19 - 3656=5, 3655/4.6=4...(6) HD2 ARG 108 + H LEU 73 OK 18 99 - 18 - 3656=4, 3655/4.6=4...(4) QD ARG 103 - H LEU 373 lone 7 85 - 9 - 3561=1, 3.4/3569=1 QD ARG 103 - H LEU 73 lone 7 85 - 8 - 3561=1, 3.4/3569=1 HB2 PHE 50 - H LEU 373 lone 5 100 - 5 - 2013/4.0=2 HB2 PHE 50 - H LEU 73 lone 5 100 - 5 - 2013/4.0=2 HD3 PRO 97 - H LEU 373 lone 5 65 - 7 - ~1110=1 HD3 PRO 97 - H LEU 73 lone 5 65 - 7 - HB2 PHE 47 - H LEU 373 lone 4 97 - 4 - 1976/4.3=2 HB2 PHE 47 - H LEU 73 lone 4 97 - 4 - 1976/4.5=2 QD ARG 46 - H LEU 73 lone 1 98 - 1 - QD ARG 46 - H LEU 373 lone 1 98 - 1 - Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.75 A): 2 out of 10 assignments used, quality = 0.90: HB3 TRP 72 + H LEU 73 OK 75 100 - 75 - 4.5=58, 1.8/2646=14...(9) HB3 TRP 72 + H LEU 373 OK 61 100 - 61 - 2641=12, 3.9/316=10...(13) HD3 ARG 78 - H LEU 373 lone 5 99 - 5 - HD3 ARG 78 - H LEU 73 lone 5 99 - 5 - QB PRO 40 - H LEU 373 lone 4 63 - 6 - 2.9/1558=1 QB PRO 40 - H LEU 73 lone 3 63 - 6 - 2.9/1558=1 QB TYR 52 - H LEU 373 lone 2 83 - 3 - QB TYR 52 - H LEU 73 lone 2 83 - 2 - 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 = 0.76: HG3 MET 83 + H LEU 373 OK 36 95 - 38 - 2956/4.8=10, 3.3/8128=9...(9) HG3 MET 83 + H LEU 73 OK 36 95 - 38 - 2956/4.5=11, 3.3/8128=9...(9) QB GLN 71 + H LEU 373 OK 24 100 - 24 - 3.9/315=12, 3.2/222=5...(5) QB GLN 71 + H LEU 73 OK 24 100 - 24 - 3.9/315=15, 3.2/222=4...(4) QB GLU 67 - H LEU 373 lone 9 92 - 10 - 2482/4.6=3, 2464/4.0=3 QB GLU 67 - H LEU 73 lone 9 92 - 10 - 2464/4.0=3, 2482/4.6=3 HB3 GLN 64 - H LEU 373 lone 7 100 - 7 - 2464/4.0=2, 2341/4.6=1 HB3 GLN 64 - H LEU 73 lone 7 100 - 7 - 2464/4.0=2, 2341/4.7=1 QB GLU 85 - H LEU 73 lone 6 93 - 6 - 4.7/8249=4 QB GLU 85 - H LEU 373 lone 6 93 - 6 - 4.7/8249=4 HB2 GLU 60 - H LEU 373 lone 5 97 - 5 - 2236/4.0=2, 2482/4.6=1 HG3 PRO 40 - H LEU 373 lone 5 68 - 8 - 2.3/1558=2, 2.2/750=1 HB2 LEU 68 - H LEU 73 lone 5 68 - 7 - 3.1/753=1, 1898/4.0=1, 4.2/198=1 HG3 PRO 40 - H LEU 73 lone 5 68 - 7 - 2.3/1558=2 HB2 LEU 68 - H LEU 373 lone 5 68 - 7 - 3.1/753=1, 1898/4.0=1 HB2 GLU 60 - H LEU 73 lone 5 97 - 5 - 2236/4.0=2, 2482/4.6=1 QB GLN 59 - H LEU 373 lone 3 65 - 5 - ~2199=1, 1903/4.0=1 QB GLN 59 - H LEU 73 lone 3 65 - 5 - ~2199=1, 1903/4.0=1 QG GLU 53 - H LEU 373 lone 3 90 - 3 - QG GLU 53 - H LEU 73 lone 3 90 - 3 - QB GLU 114 - H LEU 373 lone 2 76 - 2 - HB2 LEU 118 - H LEU 373 lone 2 90 - 2 - QB GLU 114 - H LEU 73 lone 2 76 - 2 - HB2 LEU 118 - H LEU 73 lone 2 90 - 2 - QG GLU 90 - H LEU 373 lone 1 100 - 1 - QG GLU 90 - H LEU 73 lone 1 100 - 1 - Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 10 assignments used, quality = 0.97: HB2 LEU 73 + H LEU 73 OK 88 100 - 88 - 4.0=70, 3.1/106=13...(16) HB2 LEU 73 + H LEU 373 OK 76 100 - 76 - 1.8/753=12, 3.1/106=12...(22) QB ALA 116 - H LEU 373 OK 20 99 - 21 - 8141/4.0=11, 1618/4.8=3...(5) QB ALA 116 - H LEU 73 OK 20 99 - 20 - 8141/4.0=11, 1618/4.5=3...(5) HG3 GLN 91 - H LEU 373 lone 5 73 - 7 - ~1404=3 ?HB3 LEU 73 - H LEU 373 lone 4 92 - 4 - ?HB3 LEU 73 - H LEU 73 lone 4 92 - 4 - HG3 GLN 91 - H LEU 73 lone 4 73 - 6 - ~1404=2 QG2 THR 56 - H LEU 373 lone 2 63 - 4 - QG2 THR 56 - H LEU 73 lone 2 63 - 3 - Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 4 out of 8 assignments used, quality = 0.90: ?HB3 LEU 73 + H LEU 373 OK 64 100 - 64 - 1906=16, 1911/4.0=13...(14) ?HB3 LEU 73 + H LEU 73 OK 63 100 - 63 - 1906=16, 1894/4.5=13...(12) HG LEU 65 + H LEU 73 OK 13 99 - 13 - 2375/4.5=3, 1900/4.0=3...(4) HG LEU 65 + H LEU 373 OK 13 99 - 13 - 2375/4.8=3, 1900/4.0=3...(4) QG2 VAL 119 - H LEU 373 lone 8 93 - 8 - 2649/3.0=1, 1900/4.0=1 QG2 VAL 119 - H LEU 73 lone 8 93 - 8 - 2649/3.0=1, 1900/4.0=1 QD2 LEU 68 - H LEU 73 lone 7 100 - 7 - 2483/3.0=1 QD2 LEU 68 - H LEU 373 lone 7 100 - 7 - 2483/3.0=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 75 100 - 76 - 2.1/106=14, 2.1/1928=12...(26) HG LEU 73 + H LEU 73 OK 73 100 - 73 - 5.2=28, 2.1/106=14...(20) ?HB3 LEU 73 + H LEU 373 OK 11 98 - 11 - 2636/4.3=2, 2634/4.3=2...(5) ?HB3 LEU 73 + H LEU 73 OK 10 98 - 10 - 2636/4.5=2, 2634/4.5=2...(5) QD2 LEU 93 - H LEU 373 lone 8 100 - 7 - 236/3.0=1, 241/4.0=1 QD2 LEU 93 - H LEU 73 lone 7 100 - 7 - 236/3.0=1 QD1 LEU 89 - H LEU 373 lone 2 76 - 3 - QD1 LEU 89 - H LEU 73 lone 2 76 - 3 - QD1 LEU 45 - H LEU 73 lone 2 65 - 3 - QD1 LEU 45 - H LEU 373 lone 2 65 - 3 - Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 2 out of 8 assignments used, quality = 0.97: QD1 LEU 73 + H LEU 73 OK 85 98 - 87 - 4.5=58, 2.1/106=18...(19) QD1 LEU 73 + H LEU 373 OK 82 98 - 84 - 1928=20, 2.1/106=17...(25) QD2 LEU 62 - H LEU 373 OK 20 93 - 21 - 8208/4.0=5, 237/3.0=3...(6) QD2 LEU 62 - H LEU 73 OK 19 93 - 20 - 8208/4.0=5, 237/3.0=3...(6) HB3 ARG 44 - H LEU 373 lone 6 76 - 8 - 237/3.0=1 HB3 ARG 44 - H LEU 73 lone 6 76 - 8 - 237/3.0=1 ?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 = 0.76: HA PHE 50 + H CYS 349 OK 40 100 - 40 - 3.0/141=17, 3.0/2026=8...(5) HA PHE 50 + H CYS 49 OK 33 100 - 33 - 3.0/141=19, 3.0/2026=7...(5) HA ARG 74 + H CYS 349 OK 24 100 - 24 - 3.8/757=5, 3.0/2672=5...(7) HA ARG 74 + H CYS 49 OK 24 100 - 24 - 3.8/757=5, 3.0/2672=5...(7) HD2 PRO 112 - H CYS 349 lone 8 100 - 8 - 3.6/757=1, 769/4.6=1...(4) HD2 PRO 112 - H CYS 49 lone 8 100 - 8 - 3.6/757=1, 769/4.6=1...(4) HA ALA 102 - H CYS 349 lone 2 100 - 2 - HA ALA 102 - H CYS 49 lone 2 100 - 2 - HA GLN 64 - H CYS 349 lone 2 89 - 2 - HA GLN 64 - H CYS 49 lone 2 89 - 2 - HA GLU 99 - H CYS 349 lone 2 93 - 2 - HA GLU 99 - H CYS 49 lone 2 93 - 2 - HA PRO 98 - H CYS 349 lone 1 73 - 2 - HA PRO 98 - H CYS 49 lone 1 73 - 2 - Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 4 out of 20 assignments used, quality = 0.53: HD2 PRO 75 + H CYS 349 OK 20 100 - 20 - 3.8/756=4, 4.8/2672=3...(9) HD2 PRO 75 + H CYS 49 OK 20 100 - 20 - 3.8/756=4, 4.8/2672=3...(9) HA PHE 92 + H CYS 349 OK 15 99 - 15 - 771/4.6=3, 2002/4.0=3 HA PHE 92 + H CYS 49 OK 15 99 - 15 - 771/4.6=3, 2002/4.0=3 HB3 SER 111 - H CYS 349 lone 6 99 - 6 - 3722/3.6=1 HB3 SER 111 - H CYS 49 lone 6 99 - 6 - 3722/3.6=1 HA PRO 112 - H CYS 349 lone 6 81 - 7 - 771/4.6=1, 3.6/756=1 HA PRO 112 - H CYS 49 lone 6 81 - 7 - 771/4.6=1, 3.6/756=1 HB3 SER 79 - H CYS 49 lone 4 100 - 4 - HB3 SER 79 - H CYS 349 lone 4 100 - 4 - HA ILE 100 - H CYS 349 lone 4 97 - 4 - HA ILE 100 - H CYS 49 lone 4 97 - 4 - HA ARG 46 - H CYS 349 lone 2 83 - 3 - HA ARG 46 - H CYS 49 lone 2 83 - 2 - QA GLY 121 - H CYS 349 lone 1 73 - 1 - HA GLN 71 - H CYS 349 lone 1 78 - 1 - QA GLY 121 - H CYS 49 lone 1 73 - 1 - HA GLN 71 - H CYS 49 lone 1 78 - 1 - 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 = 0.85: HA ARG 48 + H CYS 49 OK 76 76 - 100 - 3.6=100 HA ARG 48 + H CYS 349 OK 37 76 - 50 - 3.0/138=13, 770/4.6=8...(9) HA GLU 81 - H CYS 349 lone 4 73 - 5 - 2917=2, 2.9/337=1 HA GLU 81 - H CYS 49 lone 4 73 - 5 - 2917=2, 2.9/337=1 HD3 PRO 98 - H CYS 349 lone 2 78 - 3 - HD3 PRO 98 - H CYS 49 lone 2 78 - 3 - HD2 PRO 40 - H CYS 349 lone 1 96 - 2 - HD2 PRO 40 - H CYS 49 lone 1 96 - 2 - HA GLU 54 - H CYS 349 lone 1 68 - 2 - HA GLU 54 - H CYS 49 lone 1 68 - 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 = 0.11: HA LEU 45 - H CYS 349 OK 11 98 - 11 - 1958/4.6=7, 4.3/763=1 HA LEU 45 - H CYS 49 lone 10 98 - 10 - 1958/4.6=6, 4.3/763=1 HA LEU 84 - H CYS 349 lone 6 98 - 6 - 3.7/762=1 HA LEU 84 - H CYS 49 lone 6 98 - 6 - 3.7/762=1 HA2 GLY 94 - H CYS 349 lone 2 100 - 2 - 4.9/763=2 HA2 GLY 94 - H CYS 49 lone 2 100 - 2 - 4.9/763=1 HA LEU 62 - H CYS 349 lone 2 65 - 3 - 1958/4.6=1 HA LEU 62 - H CYS 49 lone 2 65 - 3 - 1958/4.6=1 HA LEU 93 - H CYS 349 lone 1 100 - 1 - HA LEU 93 - H CYS 49 lone 1 100 - 1 - HD3 PRO 126 - H CYS 49 lone 0 78 - 1 - HD3 PRO 126 - H CYS 349 lone 0 78 - 1 - Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 2 out of 12 assignments used, quality = 0.92: HB2 CYS 49 + H CYS 49 OK 82 100 - 82 - 4.0=74, 1.8/761=22...(4) HB2 CYS 49 + H CYS 349 OK 54 100 - 55 - 1.8/761=15, 2007=12...(9) HD2 ARG 78 - H CYS 349 lone 6 92 - 6 - HD2 ARG 78 - H CYS 49 lone 5 92 - 6 - HB2 PHE 92 - H CYS 349 lone 5 73 - 7 - 3.0/757=3, 2.5/139=1 HB2 PHE 92 - H CYS 49 lone 5 73 - 7 - 3.0/757=3, 2.5/139=1 HB3 PHE 92 - H CYS 349 lone 4 65 - 7 - 3.0/757=3, 2.5/139=1 HB3 PHE 92 - H CYS 49 lone 4 65 - 7 - 3.0/757=3, 2.5/139=1 HE2 LYS 80 - H CYS 349 lone 2 100 - 2 - HE2 LYS 80 - H CYS 49 lone 2 100 - 2 - HD2 ARG 66 - H CYS 349 lone 1 97 - 1 - HD2 ARG 66 - H CYS 49 lone 1 97 - 1 - Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 2 out of 4 assignments used, quality = 0.84: HB3 CYS 49 + H CYS 49 OK 71 100 - 71 - 4.0=61, 1.8/760=16, 4.4/141=8 HB3 CYS 49 + H CYS 349 OK 47 100 - 47 - 1.8/760=10, 2005=10...(9) HB3 HIS 51 - H CYS 349 lone 5 95 - 6 - 69/2.9=2, 72/4.0=1 HB3 HIS 51 - H CYS 49 lone 4 95 - 5 - 69/3.0=2 Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A): 4 out of 24 assignments used, quality = 0.81: QB ARG 48 + H CYS 49 OK 63 71 - 89 - 4.0=85, 2.1/763=15, 3.2/138=14 QB ARG 48 + H CYS 349 OK 23 71 - 33 - 3.2/138=10, 2.5/758=7...(6) HB3 ARG 74 + H CYS 349 OK 19 97 - 19 - 2672=6, 3.0/756=4...(5) HB3 ARG 74 + H CYS 49 OK 18 97 - 19 - 2672=6, 3.0/756=4...(5) HG LEU 84 - H CYS 349 lone 7 97 - 7 - 3.7/759=3, 3022=1 HG LEU 84 - H CYS 49 lone 7 97 - 7 - 3.7/759=3, 3022=1 HG3 PRO 112 - H CYS 349 lone 5 93 - 6 - 2.3/756=1, 776/4.6=1, 3.8/757=1 HG3 PRO 112 - H CYS 49 lone 5 93 - 6 - 2.3/756=1, 776/4.6=1, 3.8/757=1 HG LEU 87 - H CYS 349 lone 3 100 - 3 - 2.1/3097=1 HG LEU 87 - H CYS 49 lone 3 100 - 3 - 2.1/3097=1 HB ILE 100 - H CYS 349 lone 3 99 - 3 - HB ILE 100 - H CYS 49 lone 3 99 - 3 - HG LEU 86 - H CYS 349 lone 2 100 - 2 - HG LEU 86 - H CYS 49 lone 2 100 - 2 - HB3 ARG 124 - H CYS 349 lone 1 98 - 1 - HB3 ARG 124 - H CYS 49 lone 1 98 - 1 - HB3 GLU 41 - H CYS 349 lone 1 96 - 1 - HB3 GLU 41 - H CYS 49 lone 1 96 - 1 - HG2 ARG 123 - H CYS 349 lone 1 93 - 1 - HG2 ARG 123 - H CYS 49 lone 1 93 - 1 - HB3 GLU 53 - H CYS 349 lone 1 89 - 1 - HB3 GLU 53 - H CYS 49 lone 1 89 - 1 - HG2 ARG 103 - H CYS 349 lone 1 71 - 1 - HG2 ARG 103 - H CYS 49 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 93 99 - 93 - 4.2=90, 2.1/762=14...(5) QG ARG 48 + H CYS 349 OK 36 99 - 36 - 1176/3.6=8, 4.3/138=8...(6) QB ALA 95 - H CYS 349 OK 14 96 - 15 - 777/4.6=5, 8174/4.0=2 QB ALA 95 - H CYS 49 OK 13 96 - 13 - 777/4.6=4, 777/141=1, 8174/4.0=1 HG LEU 45 - H CYS 349 OK 11 98 - 11 - 4.3/759=5, 747/4.6=1, 1176/3.6=1 HG LEU 45 - H CYS 49 lone 10 98 - 10 - 4.3/759=5, 747/4.6=1, 1176/3.6=1 QB ALA 43 - H CYS 349 lone 4 92 - 4 - QB ALA 43 - H CYS 49 lone 4 92 - 4 - HG2 LYS 80 - H CYS 349 lone 3 100 - 3 - HG2 LYS 80 - H CYS 49 lone 3 100 - 3 - QG ARG 46 - H CYS 49 lone 2 76 - 2 - QG ARG 46 - H CYS 349 lone 2 76 - 2 - ?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 = 0.32: HB2 LEU 65 - H LEU 93 OK 18 85 - 21 - 3.1/2399=3, 1.8/765=3...(8) HB2 LEU 65 - H LEU 393 OK 18 85 - 21 - 3.1/2399=3, 1.8/765=3...(8) HB3 GLN 101 - H LEU 93 lone 4 92 - 5 - 4.5/439=1 HB3 GLN 101 - H LEU 393 lone 4 92 - 5 - 4.5/439=1 QG PRO 75 - H LEU 393 lone 4 81 - 5 - 2718=1 QG PRO 75 - H LEU 93 lone 4 81 - 5 - 2718=1 QB ARG 70 - H LEU 393 lone 3 95 - 3 - QB ARG 70 - H LEU 93 lone 3 95 - 3 - 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 1 71 - 2 - QB GLU 76 - H LEU 93 lone 1 71 - 2 - HB2 PRO 109 - H LEU 393 lone 1 71 - 2 - HB2 PRO 109 - H LEU 93 lone 1 71 - 2 - HB2 GLU 53 - H LEU 393 lone 1 99 - 1 - HB2 GLU 53 - H LEU 93 lone 1 99 - 1 - HB3 PRO 98 - H LEU 393 lone 1 76 - 1 - HB3 PRO 98 - H LEU 93 lone 1 76 - 1 - HB3 PRO 126 - H LEU 393 lone 1 90 - 1 - HB3 PRO 126 - H LEU 93 lone 1 90 - 1 - QB ARG 123 - H LEU 393 lone 1 99 - 1 - QB ARG 123 - H LEU 93 lone 1 99 - 1 - HB3 GLU 81 - H LEU 93 lone 1 68 - 1 - HB3 GLU 81 - H LEU 393 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 86 100 - 86 - 4.0=73, 1.8/3281=11...(12) HB3 LEU 93 + H LEU 393 OK 69 100 - 69 - 3282=14, 3.0/3285=8...(21) HB3 LEU 65 - H LEU 93 OK 31 92 - 34 - 1.8/764=10, 3.1/2399=4...(12) HB3 LEU 65 - H LEU 393 OK 31 92 - 34 - 1.8/764=10, 3.1/2399=4...(12) HB3 LEU 45 - H LEU 93 OK 17 68 - 25 - 1870=2, 875/3.0=2...(12) HB3 LEU 45 - H LEU 393 OK 17 68 - 25 - 1870=2, 875/2.9=2...(12) HG LEU 62 - H LEU 393 OK 15 60 - 25 - 2.1/1173=6, 2300=3...(8) HG LEU 62 - H LEU 93 OK 14 60 - 24 - 2.1/1173=5, 2300=3...(8) ?HB3 LEU 73 - H LEU 93 lone 1 81 - 2 - ?HB3 LEU 73 - H LEU 393 lone 1 81 - 2 - HB3 LEU 86 - H LEU 393 lone 1 68 - 1 - HB3 LEU 86 - H LEU 93 lone 1 68 - 1 - Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 4 out of 16 assignments used, quality = 0.96: QD1 LEU 93 + H LEU 93 OK 72 96 - 76 - 4.8=43, 2.1/3285=11...(14) QD1 LEU 93 + H LEU 393 OK 65 96 - 68 - 2.1/3285=10, 2.1/767=8...(23) HB3 LEU 96 + H LEU 393 OK 35 100 - 35 - 3.1/768=8, ~3260=4...(12) HB3 LEU 96 + H LEU 93 OK 35 100 - 35 - 3.1/768=8, ~3260=4...(12) QD1 LEU 118 - H LEU 393 OK 13 98 - 14 - 3923=6, 390/2.9=1, 395/3.9=1 QD1 LEU 118 - H LEU 93 OK 13 98 - 13 - 3923=6, 390/3.0=1 QG1 VAL 88 - H LEU 393 OK 12 90 - 13 - 2769/4.6=4, 2760/4.5=1 QD2 LEU 118 - H LEU 393 OK 12 99 - 12 - 2.1/3923=6 QG1 VAL 88 - H LEU 93 OK 12 90 - 13 - 2769/4.6=4, 2760/4.6=1 QD2 LEU 118 - H LEU 93 OK 11 99 - 12 - 2.1/3923=6 QG2 ILE 100 - H LEU 393 lone 7 76 - 9 - 1673/4.5=1, 4.0/441=1 QG2 ILE 100 - H LEU 93 lone 7 76 - 9 - 1673/4.6=1, 1609/768=1 QG1 VAL 77 - H LEU 393 lone 4 83 - 5 - 2769/4.6=1 QG1 VAL 77 - H LEU 93 lone 4 83 - 5 - 2769/4.6=1 ?HB3 LEU 73 - H LEU 393 lone 4 100 - 4 - ?HB3 LEU 73 - H LEU 93 lone 4 100 - 3 - Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.49 A): 4 out of 8 assignments used, quality = 0.91: QD2 LEU 93 + H LEU 93 OK 61 85 - 71 - 4.8=39, 2.1/3285=10...(13) QD2 LEU 93 + H LEU 393 OK 55 85 - 65 - 2.1/3285=9, 3294=7...(22) QD1 LEU 65 + H LEU 393 OK 29 71 - 42 - 3.1/764=7, 2401/4.6=5...(13) QD1 LEU 65 + H LEU 93 OK 29 71 - 41 - 3.1/764=7, 2401/4.6=5...(12) ?HB3 LEU 73 - H LEU 393 OK 19 97 - 19 - 149/4.5=3, 3230/3.6=2...(7) ?HB3 LEU 73 - H LEU 93 OK 17 97 - 17 - 149/4.6=3, 3230/3.6=2...(6) HG LEU 73 - H LEU 393 OK 14 95 - 15 - 2.1/1173=3, 3.0/768=2...(7) HG LEU 73 - H LEU 93 OK 14 95 - 14 - 2.1/1173=2, 3.0/768=2...(5) Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 4 out of 4 assignments used, quality = 0.87: QD1 LEU 96 + H LEU 393 OK 59 85 - 69 - 3261/2.9=13, ~3260=10...(21) QD1 LEU 96 + H LEU 93 OK 58 85 - 69 - 3261/3.0=13, ~3260=10...(21) ?HB3 LEU 73 + H LEU 393 OK 14 79 - 18 - 148/4.5=3, 3261/2.9=3...(5) ?HB3 LEU 73 + H LEU 93 OK 13 79 - 16 - 148/4.6=3, 3261/3.0=3...(5) 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 55 100 - 55 - 3.0/772=10, 3.0/775=10...(15) HD2 PRO 112 - H PHE 350 OK 11 97 - 12 - 2.3/776=4, 3.6/771=1 HD2 PRO 112 - H PHE 50 OK 11 97 - 11 - 2.3/776=4, 3.6/771=1 HA ARG 74 - H PHE 350 lone 5 96 - 6 - 2670/4.6=2 HA ARG 74 - H PHE 50 lone 5 96 - 5 - 2670/4.6=2 HA ALA 102 - H PHE 350 lone 5 96 - 5 - HA GLN 64 - H PHE 350 lone 5 73 - 6 - 81/4.4=1 HA GLN 64 - H PHE 50 lone 4 73 - 6 - HA ALA 102 - H PHE 50 lone 4 96 - 5 - HA GLU 99 - H PHE 350 lone 4 99 - 4 - HA GLU 99 - H PHE 50 lone 4 99 - 4 - HA PRO 98 - H PHE 350 lone 3 89 - 3 - HA PRO 98 - H PHE 50 lone 3 89 - 3 - Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 2 out of 14 assignments used, quality = 0.51: HA ARG 48 + H PHE 350 OK 31 90 - 35 - 3.6/141=16, 1997=11...(5) HA ARG 48 + H PHE 50 OK 29 90 - 32 - 3.6/141=17, 1997=10...(5) HD3 PRO 98 - H PHE 350 lone 4 92 - 4 - 3.0/3443=2 HD3 PRO 98 - H PHE 50 lone 3 92 - 4 - 3.0/3443=1 HA GLU 54 - H PHE 350 lone 3 85 - 3 - 2186/4.5=1 HA GLU 54 - H PHE 50 lone 3 85 - 3 - 2186/4.6=1 HA GLU 81 - H PHE 350 lone 2 89 - 2 - 2917/4.6=1 HA GLU 81 - H PHE 50 lone 2 89 - 2 - 2917/4.6=1 HD2 PRO 40 - H PHE 350 lone 1 100 - 1 - HD2 PRO 40 - H PHE 50 lone 1 100 - 1 - 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 0 63 - 1 - HD2 PRO 126 - H PHE 50 lone 0 63 - 1 - Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 6 out of 20 assignments used, quality = 0.75: HA PHE 92 + H PHE 350 OK 34 99 - 34 - 3240/4.4=12, 2002/4.7=4...(11) HA PHE 92 + H PHE 50 OK 33 99 - 33 - 3240/4.5=12, 2002/4.4=4...(10) HA PRO 112 + H PHE 50 OK 14 81 - 18 - 3.8/776=6, 3.6/769=2...(9) HA PRO 112 + H PHE 350 OK 14 81 - 18 - 3.8/776=6, 3.6/769=2...(9) HD2 PRO 75 + H PHE 350 OK 13 100 - 13 - 757/4.6=5, 2003/4.7=2...(4) HD2 PRO 75 + H PHE 50 OK 13 100 - 13 - 757/4.6=5, 2003/4.4=2...(4) HA ILE 100 - H PHE 350 lone 9 97 - 9 - 3.0/776=2 HA ILE 100 - H PHE 50 lone 9 97 - 9 - 3.0/776=2 HB3 SER 111 - H PHE 350 lone 9 99 - 9 - 4.9/769=2, 757/4.6=1, 2003/4.7=1 HB3 SER 111 - H PHE 50 lone 9 99 - 9 - 4.9/769=1, 757/4.6=1, 2003/4.4=1 HB3 SER 79 - H PHE 50 lone 7 100 - 7 - 3.6/325=2, 2002/4.4=1, 757/4.6=1 HB3 SER 79 - H PHE 350 lone 7 100 - 7 - 3.6/325=2, 2002/4.7=1 HA ARG 46 - H PHE 350 lone 4 83 - 5 - HA ARG 46 - H PHE 50 lone 4 83 - 5 - HA GLN 71 - H PHE 50 lone 2 78 - 2 - HA GLN 71 - H PHE 350 lone 2 78 - 2 - HA GLN 105 - H PHE 50 lone 1 65 - 2 - HA GLN 105 - H PHE 350 lone 1 65 - 2 - QA GLY 121 - H PHE 50 lone 1 73 - 2 - QA GLY 121 - H PHE 350 lone 1 73 - 2 - Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 2 out of 14 assignments used, quality = 0.85: HB2 PHE 50 + H PHE 50 OK 66 100 - 66 - 4.1=51, 1.8/775=15...(7) HB2 PHE 50 + H PHE 350 OK 55 100 - 56 - 1.8/775=13, 2021=12...(14) HB2 PHE 47 - H PHE 350 lone 4 97 - 4 - HB2 PHE 47 - H PHE 50 lone 3 97 - 4 - HA LEU 73 - H PHE 350 lone 4 63 - 6 - 2.9/778=3 HA LEU 73 - H PHE 50 lone 3 63 - 5 - 2.9/778=3 QD ARG 46 - H PHE 350 lone 2 98 - 2 - QD ARG 46 - H PHE 50 lone 2 98 - 2 - 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 - 1 - QD ARG 103 - H PHE 50 lone 1 85 - 1 - HD3 PRO 97 - H PHE 350 lone 1 65 - 2 - HD3 PRO 97 - H PHE 50 lone 1 65 - 2 - Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 2 out of 12 assignments used, quality = 0.98: HB2 CYS 49 + H PHE 50 OK 96 100 - 96 - 4.4=95, 1.8/774=15...(4) HB2 CYS 49 + H PHE 350 OK 51 100 - 51 - 4.0/141=13, 70/3.6=12...(7) HB2 PHE 92 - H PHE 350 poor 8 73 - 11 - 3.0/771=5, 68/3.6=1 HB2 PHE 92 - H PHE 50 poor 8 73 - 11 - 3.0/771=5, 68/3.6=1 HB3 PHE 92 - H PHE 350 poor 7 65 - 11 - 3.0/771=5 HB3 PHE 92 - H PHE 50 poor 7 65 - 10 - 3.0/771=5 HD2 ARG 66 - H PHE 350 lone 4 97 - 4 - 3.2/776=1 HD2 ARG 66 - H PHE 50 lone 4 97 - 4 - 3.2/776=1 HD2 ARG 78 - H PHE 350 lone 3 92 - 3 - HD2 ARG 78 - H PHE 50 lone 3 92 - 3 - HE2 LYS 80 - H PHE 350 lone 2 100 - 2 - HE2 LYS 80 - H PHE 50 lone 2 100 - 2 - Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 6 out of 6 assignments used, quality = 0.94: HB3 CYS 49 + H PHE 50 OK 74 76 - 98 - 4.4=96, 1.8/773=19...(4) HB3 CYS 49 + H PHE 350 OK 36 76 - 48 - 4.0/141=13, 1.8/773=10...(7) HB3 HIS 51 + H PHE 350 OK 31 93 - 34 - 4.0/140=9, 2055/4.5=9...(8) HB3 HIS 51 + H PHE 50 OK 28 93 - 30 - 4.0/140=13, 2038/3.0=6...(8) QD ARG 48 + H PHE 350 OK 13 85 - 16 - 4.4/770=9, 2.1/777=6 QD ARG 48 + H PHE 50 OK 13 85 - 15 - 4.4/770=8, 2.1/777=5 Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 4 out of 10 assignments used, quality = 0.89: HB3 PHE 50 + H PHE 50 OK 68 99 - 69 - 4.1=54, 1.8/772=16...(7) HB3 PHE 50 + H PHE 350 OK 56 99 - 57 - 1.8/772=14, 2017=13...(14) HD3 ARG 44 + H PHE 350 OK 11 95 - 11 - 3.0/779=3, 78/3.0=2...(5) HD3 ARG 44 + H PHE 50 OK 10 95 - 11 - 3.0/779=3, 78/3.0=2...(5) HB2 CYS 69 - H PHE 350 lone 1 83 - 1 - HB2 CYS 69 - H PHE 50 lone 1 83 - 1 - 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 = 0.22: HG3 PRO 112 - H PHE 50 OK 12 93 - 13 - 2.3/769=2, 3.8/771=2...(5) HG3 PRO 112 - H PHE 350 OK 12 93 - 13 - 2.3/769=2, 3.8/771=2...(6) HB ILE 100 - H PHE 350 lone 4 81 - 5 - 3.0/771=2 HB ILE 100 - H PHE 50 lone 4 81 - 5 - 3.0/771=2 HG2 GLN 91 - H PHE 350 lone 4 100 - 4 - 3214/779=1 HG2 GLN 91 - H PHE 50 lone 4 100 - 4 - 3214/779=1 QB ARG 66 - H PHE 350 lone 3 71 - 4 - QB ARG 66 - H PHE 50 lone 3 71 - 4 - HG LEU 84 - H PHE 350 lone 2 89 - 3 - HG LEU 84 - H PHE 50 lone 2 89 - 3 - HG2 ARG 103 - H PHE 350 lone 2 100 - 2 - HG2 ARG 103 - H PHE 50 lone 2 100 - 2 - HB2 LEU 122 - H PHE 350 lone 1 96 - 1 - HB2 LEU 122 - H PHE 50 lone 1 96 - 1 - HG LEU 87 - H PHE 350 lone 1 65 - 1 - HG LEU 87 - H PHE 50 lone 1 65 - 1 - HG2 ARG 123 - H PHE 350 lone 1 93 - 1 - HG2 ARG 123 - H PHE 50 lone 1 93 - 1 - Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 4.39 A): 5 out of 14 assignments used, quality = 0.91: QB ALA 95 + H PHE 350 OK 62 100 - 63 - 8165/4.4=31, 8164/6.4=15...(12) QB ALA 95 + H PHE 50 OK 42 100 - 43 - 1714/4.1=8, 278/4.5=7...(12) QG ARG 48 + H PHE 350 OK 33 100 - 33 - 4.2/141=13, 3.4/770=11...(8) QG ARG 48 + H PHE 50 OK 31 100 - 31 - 4.2/141=14, 3.4/770=10...(8) QB ALA 43 + H PHE 350 OK 10 99 - 10 - 2012/4.1=2, 787/4.5=2...(4) QB ALA 43 - H PHE 50 poor 10 99 - 10 - 2012/4.1=2, 787/4.6=2...(4) HG LEU 45 - H PHE 350 lone 7 100 - 7 - 763/4.6=1 HG LEU 45 - H PHE 50 lone 7 100 - 7 - 763/4.6=1 HG2 LYS 80 - H PHE 350 lone 4 100 - 4 - HG2 LYS 80 - H PHE 50 lone 4 100 - 4 - QG ARG 66 - H PHE 350 lone 4 68 - 5 - 2.1/776=2 QG ARG 66 - H PHE 50 lone 3 68 - 5 - 2.1/776=2 ?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 = 0.82: QD1 LEU 68 + H PHE 350 OK 44 100 - 44 - 2510/4.4=15, 2013/4.1=9...(9) QD1 LEU 68 + H PHE 50 OK 43 100 - 43 - 2510/4.5=14, 2013/4.1=9...(8) ?HB3 LEU 73 + H PHE 350 OK 26 100 - 26 - 279/4.4=7, 2013/4.1=7...(6) ?HB3 LEU 73 + H PHE 50 OK 25 100 - 25 - 279/4.5=7, 2013/4.1=7...(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 40 100 - 40 - 281/4.4=9, 2014/4.1=7...(10) QD2 LEU 65 + H PHE 50 OK 39 100 - 39 - 281/4.5=9, 2014/4.1=7...(9) HG2 ARG 44 + H PHE 350 OK 23 100 - 23 - 2011/4.1=4, 2035/3.0=4...(7) HG2 ARG 44 + H PHE 50 OK 22 100 - 23 - 2011/4.1=4, 2035/3.0=4...(7) ?HB3 LEU 73 - H PHE 350 lone 8 83 - 10 - 281/4.4=2, 2035/3.0=2...(5) ?HB3 LEU 73 - H PHE 50 lone 8 83 - 9 - 281/4.5=2, 2035/3.0=2...(5) Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 2 out of 16 assignments used, quality = 0.99: HB2 PHE 50 + H HIS 51 OK 96 100 - 96 - 4.5=91, 3.0/2029=21...(11) HB2 PHE 50 + H HIS 351 OK 67 100 - 67 - 2.4/75=12, 3.0/796=12...(11) HB2 PHE 47 - H HIS 351 lone 5 89 - 5 - 273/4.6=1 HB2 PHE 47 - H HIS 51 lone 4 89 - 5 - 273/4.5=1 HD3 PRO 97 - H HIS 351 lone 4 83 - 5 - 2.3/786=2 HD3 PRO 97 - H HIS 51 lone 4 83 - 5 - 2.3/786=2 HA LEU 73 - H HIS 351 lone 4 81 - 5 - 83/4.2=1, 77/3.6=1 HA LEU 73 - H HIS 51 lone 4 81 - 4 - 83/4.5=1, 77/3.6=1 QD ARG 46 - H HIS 351 lone 3 100 - 3 - QD ARG 46 - H HIS 51 lone 3 100 - 3 - HD2 ARG 108 - H HIS 351 lone 2 92 - 2 - HD2 ARG 108 - H HIS 51 lone 2 92 - 2 - QD ARG 103 - H HIS 351 lone 1 96 - 1 - QD ARG 103 - H HIS 51 lone 1 96 - 1 - HD2 ARG 70 - H HIS 351 lone 0 63 - 1 - HD2 ARG 70 - H HIS 51 lone 0 63 - 1 - Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.94: HB2 HIS 51 + H HIS 51 OK 84 99 - 85 - 4.0=74, 1.8/784=18...(7) HB2 HIS 51 + H HIS 351 OK 64 99 - 65 - 2057=15, 1.8/784=14...(13) 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): 4 out of 4 assignments used, quality = 0.92: HB3 HIS 51 + H HIS 51 OK 76 95 - 80 - 4.0=69, 1.8/782=20...(7) HB3 HIS 51 + H HIS 351 OK 59 95 - 63 - 1.8/782=15, 2055=13...(13) HB3 CYS 49 + H HIS 351 OK 12 100 - 12 - 4.4/140=5, 2004/4.5=4, 257/7.4=1 HB3 CYS 49 + H HIS 51 OK 11 100 - 11 - 4.4/140=8, 257/7.5=1 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 - 4.5=100 HB3 PHE 50 + H HIS 351 OK 70 99 - 71 - 1.8/781=14, 2.4/75=13...(12) HD3 ARG 44 - H HIS 351 OK 16 95 - 17 - ~649=4, 81/4.2=3...(5) HD3 ARG 44 - H HIS 51 OK 16 95 - 17 - ~649=4, 78/3.6=3...(5) HB2 CYS 69 - H HIS 351 lone 2 83 - 2 - HB2 CYS 69 - H HIS 51 lone 2 83 - 2 - 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 1 87 - 1 - HB3 ASP 37 - H HIS 51 lone 1 87 - 1 - Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 6 out of 26 assignments used, quality = 0.71: HB2 GLN 64 + H HIS 351 OK 27 97 - 28 - 2042/4.0=6, 2047/4.0=6...(9) HB2 GLN 64 + H HIS 51 OK 26 97 - 27 - 2042/4.0=6, 2047/4.0=6...(9) QG GLU 54 + H HIS 351 OK 16 98 - 17 - 2042/4.0=3, 4.3/153=3...(5) QG GLU 54 + H HIS 51 OK 16 98 - 17 - 2042/4.0=3, 4.3/153=3...(5) HG2 PRO 97 + H HIS 351 OK 12 97 - 12 - 2042/4.0=2, 2047/4.0=2 HG2 PRO 97 + H HIS 51 OK 12 97 - 12 - 2042/4.0=2, 2047/4.0=2 HB VAL 119 - H HIS 351 lone 7 100 - 7 - 275/4.6=2 HB VAL 119 - H HIS 51 lone 7 100 - 7 - 275/4.5=2 HG2 PRO 40 - H HIS 351 lone 5 99 - 5 - HG2 PRO 58 - H HIS 351 lone 5 96 - 5 - HG2 PRO 40 - H HIS 51 lone 5 99 - 5 - HG2 PRO 58 - H HIS 51 lone 5 96 - 5 - HB2 PRO 38 - H HIS 351 lone 4 99 - 4 - 2042/4.0=1, 2047/4.0=1 HB2 PRO 38 - H HIS 51 lone 4 99 - 4 - 2042/4.0=1, 2047/4.0=1 HB2 LEU 89 - H HIS 351 lone 4 99 - 4 - 275/4.6=1 HB2 LEU 89 - H HIS 51 lone 4 99 - 4 - 275/4.5=1 HG3 GLU 114 - H HIS 351 lone 3 100 - 3 - HG3 GLU 114 - H HIS 51 lone 3 100 - 3 - HG3 GLU 67 - H HIS 51 lone 3 85 - 3 - HG3 GLU 67 - H HIS 351 lone 3 85 - 3 - QB GLN 107 - H HIS 51 lone 3 68 - 4 - 275/4.5=2 QB GLN 107 - H HIS 351 lone 3 68 - 4 - 275/4.6=1 HG3 GLU 76 - H HIS 351 lone 2 97 - 2 - HG3 GLU 76 - H HIS 51 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): 2 out of 16 assignments used, quality = 0.96: QB ALA 95 + H HIS 351 OK 85 100 - 85 - 8165/4.6=38, 1718/3.0=23...(22) QB ALA 95 + H HIS 51 OK 77 100 - 77 - 1718/3.0=22, 1727/4.6=16...(23) QB ALA 43 - H HIS 351 OK 30 100 - 30 - 1631/3.0=8, ~740=4...(9) QB ALA 43 - H HIS 51 OK 29 100 - 29 - 1631/3.0=8, ~740=4...(9) QG ARG 48 - H HIS 351 OK 14 99 - 15 - 777/4.5=4, 2012/4.2=2...(4) QG ARG 48 - H HIS 51 OK 13 99 - 14 - 777/4.6=4, 2012/4.5=2...(4) HG LEU 45 - H HIS 351 lone 9 100 - 9 - 2012/4.2=1, 2008/4.2=1...(4) HG LEU 45 - H HIS 51 lone 8 100 - 8 - 2012/4.5=1, 278/4.5=1 HG2 LYS 80 - H HIS 351 lone 6 96 - 6 - 2046/4.0=1 HG2 LYS 80 - H HIS 51 lone 6 96 - 6 - QG ARG 66 - H HIS 351 lone 5 85 - 6 - 792/4.7=1 QG ARG 66 - H HIS 51 lone 5 85 - 6 - 792/4.6=1 QG ARG 74 - H HIS 351 lone 2 73 - 3 - QG ARG 74 - H HIS 51 lone 2 73 - 3 - ?HB3 LEU 73 - H HIS 351 lone 1 47 - 2 - ?HB3 LEU 73 - H HIS 51 lone 1 47 - 1 - 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 54 100 - 54 - 2072=12, 2.5/2066=11...(14) HD2 PRO 58 - H TYR 352 OK 30 100 - 30 - 2.3/795=7, 41/4.5=4...(10) HD2 PRO 58 - H TYR 52 OK 29 100 - 30 - 2.3/795=7, 41/4.5=4...(10) HA GLN 64 - H TYR 52 lone 6 73 - 9 - 2072=1, 2041/4.1=1, 2038/4.1=1 HA GLN 64 - H TYR 352 lone 6 73 - 8 - 2072=1 HA GLU 114 - H TYR 52 lone 4 98 - 4 - HA GLU 114 - H TYR 352 lone 4 98 - 4 - HA ALA 63 - H TYR 352 lone 4 100 - 4 - HA ALA 63 - H TYR 52 lone 4 100 - 4 - HA LEU 68 - H TYR 52 lone 3 60 - 4 - 2516=2 HA LEU 68 - H TYR 352 lone 2 60 - 3 - 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): 5 out of 32 assignments used, quality = 0.95: HD3 PRO 58 + H TYR 352 OK 54 100 - 54 - 2.3/795=14, 2161/4.5=14...(14) HD3 PRO 58 + H TYR 52 OK 53 100 - 53 - 2.3/795=14, 2161/4.5=14...(14) HD2 PRO 97 + H TYR 352 OK 41 100 - 41 - 3426/4.5=14, 3423/6.5=9...(6) HD2 PRO 97 + H TYR 52 OK 39 100 - 39 - 3426/4.5=13, 3423/6.5=9...(6) HA GLU 54 + H TYR 52 OK 38 92 - 41 - 2184/4.5=13, 2183/6.5=9...(10) HA GLU 54 - H TYR 352 OK 37 92 - 41 - 2184/4.5=13, 2183/6.5=9...(10) HA ARG 66 - H TYR 52 OK 12 90 - 13 - 2.5/793=4, ~2418=2...(4) HA ARG 66 - H TYR 352 OK 12 90 - 13 - 2.5/793=4, ~2418=2...(4) HA3 GLY 94 - H TYR 352 OK 11 63 - 18 - 4.9/1727=15, 2061/3.5=1 HA3 GLY 94 - H TYR 52 OK 11 63 - 17 - 4.9/1727=15, 2061/3.4=1 HD3 PRO 98 - H TYR 352 lone 6 85 - 7 - 3.8/794=3 HD3 PRO 98 - H TYR 52 lone 6 85 - 7 - 3.8/794=3 HA GLU 113 - H TYR 52 lone 4 87 - 5 - 3.9/795=1 HA GLU 113 - H TYR 352 lone 4 87 - 5 - 3.9/795=1 HD2 PRO 40 - H TYR 352 lone 3 60 - 6 - ~1550=2, 1552/3.5=1 HD2 PRO 40 - H TYR 52 lone 3 60 - 5 - ~1550=2, 1552/3.4=1 HA LYS 80 - H TYR 52 lone 3 68 - 4 - 3.0/793=1 HD3 PRO 112 - H TYR 352 lone 3 97 - 3 - HD3 PRO 112 - H TYR 52 lone 3 97 - 3 - HA LYS 80 - H TYR 352 lone 3 68 - 4 - 3.0/793=1 HA GLU 81 - H TYR 52 lone 3 89 - 3 - HA GLU 81 - H TYR 352 lone 3 89 - 3 - HA ARG 48 - H TYR 52 lone 2 87 - 3 - HA ARG 48 - H TYR 352 lone 2 87 - 3 - HD2 PRO 126 - H TYR 52 lone 2 99 - 2 - HD2 PRO 126 - H TYR 352 lone 2 99 - 2 - HA VAL 104 - H TYR 52 lone 2 85 - 2 - HA VAL 104 - H TYR 352 lone 2 85 - 2 - HA2 GLY 110 - H TYR 352 lone 1 100 - 1 - HA2 GLY 110 - H TYR 52 lone 1 100 - 1 - QA GLY 128 - H TYR 352 lone 1 78 - 1 - QA GLY 128 - H TYR 52 lone 1 78 - 1 - Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A): 2 out of 2 assignments used, quality = 0.93: HB2 HIS 51 + H TYR 52 OK 86 96 - 90 - 4.1=83, 3.0/151=25...(7) HB2 HIS 51 + H TYR 352 OK 51 96 - 53 - 2058=13, 1.8/2054=11...(10) Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 2 out of 10 assignments used, quality = 0.95: QB TYR 52 + H TYR 52 OK 90 100 - 90 - 3.4=87, 2.1/62=12, ~41=4...(7) QB TYR 52 + H TYR 352 OK 54 100 - 54 - 2066=11, 2.1/62=10...(18) HD3 ARG 78 - H TYR 352 OK 10 95 - 11 - 2810/3.6=6 HD3 ARG 78 - H TYR 52 lone 9 95 - 10 - 2810/3.6=6 HB2 ASP 120 - H TYR 352 lone 1 85 - 2 - HB2 ASP 120 - H TYR 52 lone 1 85 - 2 - HB3 TRP 72 - H TYR 352 lone 1 78 - 2 - HB3 TRP 72 - H TYR 52 lone 1 78 - 2 - HB2 ASP 37 - H TYR 52 lone 1 99 - 1 - HB2 ASP 37 - H TYR 352 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 = 0.91: QB ALA 95 + H TYR 352 OK 70 100 - 70 - 1727=24, 8175/4.5=19...(14) QB ALA 95 + H TYR 52 OK 61 100 - 61 - 1727=23, 1718/3.6=12...(13) QB ALA 43 + H TYR 352 OK 14 100 - 14 - 1631/3.6=5, 2046/4.6=1...(6) QB ALA 43 + H TYR 52 OK 14 100 - 14 - 1631/3.6=5, 2046/4.1=1...(6) QG ARG 66 - H TYR 52 lone 8 85 - 10 - 2.1/793=2, 2418/3.0=1 QG ARG 66 - H TYR 352 lone 8 85 - 10 - 2.1/793=2, 2418/3.0=1 HG2 LYS 80 - H TYR 52 lone 3 96 - 3 - HG2 LYS 80 - H TYR 352 lone 3 96 - 3 - QG ARG 48 - H TYR 352 lone 3 99 - 3 - QG ARG 48 - H TYR 52 lone 3 99 - 3 - HG LEU 45 - H TYR 352 lone 2 100 - 2 - HG LEU 45 - H TYR 52 lone 2 100 - 2 - QG ARG 74 - H TYR 352 lone 1 73 - 1 - QG ARG 74 - H TYR 52 lone 1 73 - 1 - ?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 = 0.69: HG LEU 96 + H TYR 352 OK 36 97 - 38 - ~2060=13, ~8179=10...(7) HG LEU 96 + H TYR 52 OK 33 97 - 34 - ~2060=11, ~8179=9...(7) QB ARG 66 + H TYR 52 OK 15 100 - 15 - ~2418=3, 2.1/792=2...(8) QB ARG 66 + H TYR 352 OK 15 100 - 15 - ~2418=3, 2.1/792=2...(8) HG2 GLN 91 - H TYR 52 lone 7 71 - 10 - 2045/4.1=6, 2045/2054=1 HG2 GLN 91 - H TYR 352 lone 7 71 - 9 - 2045/4.6=6, 2045/2054=1 HB2 LYS 80 - H TYR 52 lone 5 97 - 5 - 2045/4.1=2 HB2 LYS 80 - H TYR 352 lone 5 97 - 5 - 2045/4.6=2 HB2 LEU 122 - H TYR 52 lone 2 92 - 2 - HB2 LEU 122 - H TYR 352 lone 2 92 - 2 - HB3 PRO 109 - H TYR 52 lone 1 76 - 1 - HB3 PRO 109 - H TYR 352 lone 1 76 - 1 - Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 5 out of 22 assignments used, quality = 0.76: QB GLU 54 + H TYR 52 OK 34 100 - 34 - 2193/6.5=10, 2044/4.1=4...(10) QB GLU 54 + H TYR 352 OK 33 100 - 33 - 2193/6.5=10, 2.5/789=4...(10) HB3 PRO 97 + H TYR 352 OK 23 93 - 25 - ~3382=7, 3.0/789=4...(6) HB3 PRO 97 + H TYR 52 OK 23 93 - 25 - ~3382=7, 3.0/789=4...(6) HG LEU 68 + H TYR 52 OK 10 85 - 12 - 3.7/2516=4, 2044/4.1=2...(5) HG LEU 68 - H TYR 352 poor 9 85 - 10 - 3.7/2516=2, 2044/4.6=2...(5) QB GLN 82 - H TYR 52 lone 5 78 - 6 - 2044/4.1=2, 2049/4.1=2 HB2 GLU 113 - H TYR 52 lone 5 100 - 4 - 3.0/795=1 QB GLN 82 - H TYR 352 lone 5 78 - 6 - 2044/4.6=2, 2049/4.6=2 HB2 GLU 113 - H TYR 352 lone 4 100 - 4 - 3.0/795=1 HB3 GLU 60 - H TYR 52 lone 4 90 - 5 - HB3 GLU 60 - H TYR 352 lone 4 90 - 4 - HB2 GLU 81 - H TYR 52 lone 4 99 - 4 - 3.0/795=1 HB2 GLU 81 - H TYR 352 lone 4 99 - 4 - 3.0/795=1 QG PRO 38 - H TYR 52 lone 4 71 - 5 - 2044/4.1=1, 2049/4.1=1 QB GLU 99 - H TYR 52 lone 3 71 - 5 - 2044/4.1=1, 2049/4.1=1 QB GLU 99 - H TYR 352 lone 3 71 - 5 - 2044/4.6=1, 2049/4.6=1 QG PRO 38 - H TYR 352 lone 3 71 - 5 - 2044/4.6=1, 2049/4.6=1 HG LEU 93 - H TYR 52 lone 2 73 - 3 - HG LEU 93 - H TYR 352 lone 2 73 - 3 - HB2 ARG 103 - H TYR 52 lone 1 71 - 2 - HB2 ARG 103 - H TYR 352 lone 1 71 - 2 - Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 2 out of 12 assignments used, quality = 0.45: HG3 PRO 58 + H TYR 352 OK 26 76 - 34 - 2.3/788=6, 2.3/789=6...(13) HG3 PRO 58 + H TYR 52 OK 26 76 - 34 - 2.3/788=6, 2.3/789=6...(13) HG3 GLU 113 - H TYR 52 lone 2 99 - 2 - HG3 GLU 113 - H TYR 352 lone 2 99 - 2 - HG3 GLU 81 - H TYR 52 lone 2 100 - 2 - HG3 GLU 81 - H TYR 352 lone 2 100 - 2 - HB2 MET 83 - H TYR 52 lone 1 100 - 1 - HB2 MET 83 - H TYR 352 lone 1 100 - 1 - HB VAL 77 - H TYR 352 lone 1 65 - 1 - HB VAL 77 - H TYR 52 lone 1 65 - 1 - HG3 GLU 41 - H TYR 352 lone 1 73 - 1 - HG3 GLU 41 - H TYR 52 lone 1 73 - 1 - Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 2 out of 14 assignments used, quality = 0.80: HA PHE 50 + H HIS 51 OK 67 100 - 67 - 3.6=56, 3.0/140=7...(8) HA PHE 50 + H HIS 351 OK 40 100 - 40 - 2029=10, 3.0/140=5...(13) HA GLN 64 - H HIS 351 lone 7 73 - 9 - 2041/4.0=1, 2038/4.0=1 HA GLN 64 - H HIS 51 lone 7 73 - 9 - 2041/4.0=1, 2038/4.0=1 HA GLU 99 - H HIS 351 lone 3 99 - 3 - HA GLU 99 - H HIS 51 lone 3 99 - 3 - HD2 PRO 112 - H HIS 351 lone 3 97 - 3 - HA ALA 102 - H HIS 351 lone 3 96 - 3 - HD2 PRO 112 - H HIS 51 lone 3 97 - 3 - HA ALA 102 - H HIS 51 lone 3 96 - 3 - HA ARG 74 - H HIS 351 lone 2 96 - 2 - HA ARG 74 - H HIS 51 lone 2 96 - 2 - HA PRO 98 - H HIS 351 lone 1 89 - 1 - HA PRO 98 - H HIS 51 lone 1 89 - 1 - Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.13 A): 2 out of 2 assignments used, quality = 0.76: QE PHE 50 + H GLU 353 OK 51 100 - 51 - 60/4.6=16, 262/4.0=16...(8) QE PHE 50 + H GLU 53 OK 50 100 - 50 - 60/4.7=16, 262/4.0=16...(8) 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 55 100 - 56 - 3.4/801=9, 3.0/803=9...(17) HA THR 56 - H GLU 353 OK 27 78 - 34 - 3.0/2120=7, 3.2/1775=5...(12) HA THR 56 - H GLU 53 OK 27 78 - 34 - 3.0/2120=7, 3.2/1775=5...(13) HA2 GLY 57 - H GLU 353 OK 15 76 - 20 - 3.0/159=5, 1.8/2130=4...(7) HA2 GLY 57 - H GLU 53 OK 15 76 - 19 - 3.0/159=4, 1.8/2130=4...(7) HA ALA 117 - H GLU 353 lone 9 97 - 9 - 2100=1 HA ALA 117 - H GLU 53 lone 8 97 - 8 - 2100=1 HA GLU 60 - H GLU 353 lone 7 99 - 7 - 8132/4.6=2, 8132=1 HA GLU 60 - H GLU 53 lone 6 99 - 7 - 8132/4.6=2, 8132=1 HA GLU 67 - H GLU 53 lone 3 85 - 4 - HA GLU 67 - H GLU 353 lone 3 85 - 3 - HA3 GLY 39 - H GLU 353 lone 1 83 - 1 - HA3 GLY 39 - H GLU 53 lone 1 83 - 1 - Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A): 4 out of 16 assignments used, quality = 0.94: HA TYR 52 + H GLU 53 OK 84 100 - 84 - 3.6=80, 3.7/150=8...(6) HA TYR 52 + H GLU 353 OK 39 100 - 39 - 2073=11, 3.7/150=6...(10) HD2 PRO 58 + H GLU 353 OK 20 96 - 21 - 41/4.6=3, 2.3/2167=3...(10) HD2 PRO 58 + H GLU 53 OK 20 96 - 21 - 41/4.7=3, 2.3/2167=3...(10) HA GLN 64 - H GLU 353 lone 4 89 - 5 - HA GLN 64 - H GLU 53 lone 4 89 - 4 - HA ALA 63 - H GLU 353 lone 3 100 - 3 - HA ALA 63 - H GLU 53 lone 3 100 - 3 - HA GLU 114 - H GLU 353 lone 2 90 - 3 - HA GLU 114 - H GLU 53 lone 2 90 - 3 - HA GLU 85 - H GLU 353 lone 0 57 - 1 - HA GLU 85 - H GLU 53 lone 0 57 - 1 - HA ARG 74 - H GLU 353 lone 0 60 - 0 - HA ARG 74 - H GLU 53 lone 0 60 - 0 - HA ALA 102 - H GLU 353 lone 0 60 - 0 - HA ALA 102 - H GLU 53 lone 0 60 - 0 - Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 2 out of 10 assignments used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 - 100 - 4.0=100 QB TYR 52 + H GLU 353 OK 59 99 - 60 - 2.1/150=15, 2063/4.6=11...(11) HD3 ARG 78 - H GLU 353 poor 9 83 - 11 - 3.0/2834=3, 791/4.6=2, 90/3.6=1 HD3 ARG 78 - H GLU 53 poor 9 83 - 10 - 3.0/2834=3, 791/4.6=1, 90/3.6=1 HB2 ASP 120 - H GLU 353 lone 7 96 - 8 - 1492/3.0=3, ~1485=2, ~3899=1 HB2 ASP 120 - H GLU 53 lone 7 96 - 7 - 1492/3.0=3, ~1485=2, ~3899=1 HB3 TRP 72 - H GLU 353 lone 2 60 - 3 - HB3 TRP 72 - H GLU 53 lone 2 60 - 3 - 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 = 0.96: QG GLU 53 + H GLU 53 OK 90 100 - 90 - 4.4=76, 2.5/803=19...(10) QG GLU 53 + H GLU 353 OK 66 100 - 67 - 2093=12, 2.5/803=10...(18) HB3 GLN 64 - H GLU 353 lone 5 90 - 6 - HB3 GLN 64 - H GLU 53 lone 5 90 - 6 - HB2 LEU 68 - H GLU 353 lone 2 99 - 2 - HB2 LEU 68 - H GLU 53 lone 2 99 - 2 - HG3 MET 83 - H GLU 353 lone 1 99 - 1 - HG3 MET 83 - H GLU 53 lone 1 99 - 1 - QB GLN 71 - H GLU 353 lone 1 90 - 2 - QB GLN 71 - H GLU 53 lone 1 90 - 2 - QG GLU 90 - H GLU 353 lone 1 89 - 1 - QG GLU 90 - H GLU 53 lone 1 89 - 1 - 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 - 3.8=100 HB2 GLU 53 + H GLU 353 OK 54 100 - 55 - 2.5/801=12, 1.8/803=12...(11) QB ARG 70 - H GLU 353 lone 7 99 - 7 - 94/3.0=1, 2097=1 QB ARG 70 - H GLU 53 lone 7 99 - 7 - 94/3.0=1, 2097=1 HB3 PRO 98 - H GLU 353 lone 1 90 - 1 - HB3 PRO 98 - H GLU 53 lone 1 90 - 1 - HB3 PRO 126 - H GLU 353 lone 1 98 - 1 - HB3 PRO 126 - H GLU 53 lone 1 98 - 1 - QB ARG 123 - H GLU 353 lone 1 100 - 1 - QB ARG 123 - H GLU 53 lone 1 100 - 1 - 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 - HB2 LEU 65 - H GLU 353 lone 1 68 - 1 - HB2 LEU 65 - H GLU 53 lone 1 68 - 1 - QB GLU 76 - H GLU 353 lone 1 87 - 1 - HB VAL 104 - H GLU 353 lone 1 99 - 1 - QB GLU 76 - H GLU 53 lone 1 87 - 1 - HB VAL 104 - H GLU 53 lone 1 99 - 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 - QB GLN 82 - H GLU 353 lone 1 68 - 1 - HB2 ARG 103 - H GLU 53 lone 1 76 - 1 - QB GLN 82 - H GLU 53 lone 1 68 - 1 - Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 2 out of 24 assignments used, quality = 0.99: HB3 GLU 53 + H GLU 53 OK 97 97 - 100 - 3.8=100 HB3 GLU 53 + H GLU 353 OK 52 97 - 54 - 2.5/801=11, 1.8/802=10...(12) QB ARG 48 - H GLU 353 lone 4 87 - 5 - 1992=3 QB ARG 48 - H GLU 53 lone 4 87 - 4 - 1992=3 HB3 GLU 41 - H GLU 53 lone 3 100 - 3 - 4.6/579=2 HB3 GLU 41 - H GLU 353 lone 3 100 - 3 - 4.6/579=2 HG LEU 86 - H GLU 353 lone 2 100 - 2 - HG LEU 86 - H GLU 53 lone 2 100 - 2 - QE MET 83 - H GLU 353 lone 1 65 - 1 - QE MET 83 - H GLU 53 lone 1 65 - 1 - HB3 ARG 74 - H GLU 353 lone 1 100 - 1 - HB3 ARG 74 - H GLU 53 lone 1 100 - 1 - HB ILE 100 - H GLU 353 lone 1 93 - 1 - HG LEU 87 - H GLU 353 lone 1 99 - 1 - HB ILE 100 - H GLU 53 lone 1 93 - 1 - HG LEU 87 - H GLU 53 lone 1 99 - 1 - HG LEU 84 - H GLU 353 lone 1 87 - 1 - HG LEU 84 - H GLU 53 lone 1 87 - 1 - HB3 ARG 124 - H GLU 353 lone 1 100 - 1 - HB3 ARG 124 - H GLU 53 lone 1 100 - 1 - HG2 ARG 123 - H GLU 353 lone 1 81 - 1 - HG2 ARG 123 - H GLU 53 lone 1 81 - 1 - HG3 PRO 112 - H GLU 353 lone 0 81 - 1 - HG3 PRO 112 - H GLU 53 lone 0 81 - 1 - Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 2 out of 10 assignments used, quality = 0.61: HB2 ASP 120 + H ASP 120 OK 41 68 - 60 - 4.1=45, 1.8/1494=17...(6) HB2 ASP 120 + H ASP 420 OK 34 68 - 50 - 1.8/1494=13, 1496=11...(11) HB3 TRP 72 - H ASP 420 lone 6 92 - 6 - 1307/4.6=2, 2643=2, 1316/4.5=1 HB3 TRP 72 - H ASP 120 lone 6 92 - 6 - 1307/4.6=2, 2643=1, 1316/4.6=1 QB TYR 52 - H ASP 420 lone 5 99 - 5 - 3957/4.2=2, 1307/4.6=2 QB TYR 52 - H ASP 120 lone 5 99 - 5 - 3957/4.1=2, 1307/4.6=2 HD3 ARG 78 - H ASP 420 lone 3 99 - 3 - 1307/4.6=2 HB2 ASP 37 - H ASP 420 lone 3 93 - 4 - 4.3/624=2 HB2 ASP 37 - H ASP 120 lone 3 93 - 4 - 4.3/624=2 HD3 ARG 78 - H ASP 120 lone 3 99 - 3 - 1307/4.6=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 67 100 - 67 - 4.4=41, 2.1/807=13...(12) HB VAL 119 + H ASP 420 OK 61 100 - 62 - 3968=12, 2.1/806=10...(13) HB2 PRO 38 + H ASP 420 OK 11 99 - 11 - 2.9/624=3, 1518/4.2=3...(4) HB2 PRO 38 + H ASP 120 OK 11 99 - 11 - 1518/4.1=3, 2.9/624=3...(4) HG2 PRO 58 - H ASP 420 lone 8 96 - 8 - 606/4.2=2, 544/3.6=2, 1755/4.2=2 HG2 PRO 58 - H ASP 120 lone 8 96 - 8 - 606/4.1=2, 1755/4.1=2, 544/3.6=2 HG3 GLU 67 - H ASP 420 lone 5 85 - 6 - 1486/4.1=1 HG3 GLU 67 - H ASP 120 lone 5 85 - 6 - 1486/4.1=1 HG2 PRO 40 - H ASP 420 lone 4 99 - 4 - 1317/4.5=2 HG2 PRO 40 - H ASP 120 lone 4 99 - 4 - 1317/4.6=1 HB2 LEU 89 - H ASP 420 lone 4 99 - 4 - HB2 LEU 89 - H ASP 120 lone 4 99 - 4 - HG2 PRO 97 - H ASP 420 lone 2 97 - 3 - HG2 PRO 97 - H ASP 120 lone 2 97 - 3 - QG GLU 54 - H ASP 420 lone 2 98 - 2 - QG GLU 54 - H ASP 120 lone 2 98 - 2 - HB2 GLN 64 - H ASP 420 lone 2 97 - 2 - HB2 GLN 64 - H ASP 120 lone 2 97 - 2 - HG3 GLU 114 - H ASP 420 lone 2 100 - 2 - HG3 GLU 114 - H ASP 120 lone 2 100 - 2 - HG3 GLU 85 - H ASP 420 lone 1 93 - 1 - HG3 GLU 85 - H ASP 120 lone 1 93 - 1 - QB GLN 107 - H ASP 420 lone 1 68 - 1 - QB GLN 107 - H ASP 120 lone 1 68 - 1 - HG3 GLU 76 - H ASP 420 lone 1 97 - 1 - HG3 GLU 76 - H ASP 120 lone 1 97 - 1 - Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 2 out of 10 assignments used, quality = 0.97: QG2 VAL 119 + H ASP 120 OK 88 100 - 88 - 4.1=73, 2.1/807=16...(15) QG2 VAL 119 + H ASP 420 OK 72 100 - 72 - 3981=15, 1761/2.9=13...(16) QD2 LEU 68 - H ASP 120 lone 7 92 - 8 - 2507/4.1=2, 1491/4.1=2 QD2 LEU 68 - H ASP 420 lone 7 92 - 8 - 2507/4.1=2, 1491/4.1=2 HG LEU 65 - H ASP 420 lone 6 99 - 6 - 3.7/624=2 HG LEU 65 - H ASP 120 lone 6 99 - 6 - 3.7/624=2 ?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 1 89 - 1 - QD2 LEU 87 - H ASP 120 lone 1 89 - 1 - 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 94 100 - 95 - 4.1=86, 3958/3.6=18...(13) QG1 VAL 119 + H ASP 420 OK 72 100 - 72 - 3970=18, 2.1/806=14...(13) ?HB3 LEU 73 - H ASP 420 lone 5 99 - 5 - ?HB3 LEU 73 - H ASP 120 lone 5 99 - 5 - QG2 VAL 88 - H ASP 420 lone 4 81 - 5 - QG2 VAL 88 - H ASP 120 lone 4 81 - 5 - Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 4 out of 26 assignments used, quality = 0.92: QB GLU 54 + H ALA 55 OK 83 100 - 83 - 4.0=79, 2.1/809=12...(6) QB GLU 54 + H ALA 355 OK 29 100 - 29 - 100/3.6=5, 2.5/600=4...(11) HB3 PRO 97 + H ALA 355 OK 17 81 - 21 - 2.3/602=11, 2.3/809=3...(6) HB3 PRO 97 + H ALA 55 OK 17 81 - 21 - 2.3/602=10, 2.3/809=3...(6) HB3 GLU 60 - H ALA 55 lone 10 98 - 10 - 3.0/8132=2, 2115/3.0=1...(4) HB3 GLU 60 - H ALA 355 lone 10 98 - 10 - 3.0/8132=2, 2115/3.0=1...(4) HB3 PRO 98 - H ALA 355 poor 8 71 - 12 - 5.0/602=6, 3.0/600=2, ~3448=1 HB3 PRO 98 - H ALA 55 poor 8 71 - 11 - 5.0/602=5, 3.0/600=2, ~3448=1 HB2 GLU 81 - H ALA 355 lone 4 100 - 4 - HB2 GLU 81 - H ALA 55 lone 4 100 - 4 - HB2 ARG 103 - H ALA 355 lone 3 87 - 4 - HB2 ARG 103 - H ALA 55 lone 3 87 - 4 - HB2 PRO 109 - H ALA 355 lone 2 76 - 3 - HB2 PRO 109 - H ALA 55 lone 2 76 - 3 - HG LEU 93 - H ALA 355 lone 2 89 - 2 - HG LEU 93 - H ALA 55 lone 2 89 - 2 - HB2 GLU 113 - H ALA 355 lone 1 100 - 1 - HB2 GLU 113 - H ALA 55 lone 1 100 - 1 - QG PRO 75 - H ALA 355 lone 1 65 - 1 - QG PRO 75 - H ALA 55 lone 1 65 - 1 - HG LEU 68 - H ALA 355 lone 1 68 - 1 - HG LEU 68 - H ALA 55 lone 1 68 - 1 - QB GLN 82 - H ALA 355 lone 1 92 - 1 - QB GLN 82 - H ALA 55 lone 1 92 - 1 - QB GLU 76 - H ALA 355 lone 1 76 - 1 - QB GLU 76 - H ALA 55 lone 1 76 - 1 - Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 3.65 A): 6 out of 28 assignments used, quality = 0.84: QG GLU 54 + H ALA 55 OK 66 92 - 71 - 4.3=60, 2.1/808=13...(6) QG GLU 54 + H ALA 355 OK 21 92 - 23 - 2.1/808=4, 101/3.6=4...(9) HG2 PRO 97 + H ALA 355 OK 16 100 - 16 - 3.8/602=7, 2.3/808=3...(4) HG2 PRO 97 + H ALA 55 OK 16 100 - 16 - 3.8/602=7, 2.3/808=2...(4) HB VAL 119 + H ALA 355 OK 10 98 - 10 - 3968=3, 2.1/3981=2...(4) HB VAL 119 + H ALA 55 OK 10 98 - 10 - 3968=3, 2.1/3981=2...(4) HG2 PRO 58 - H ALA 355 poor 9 87 - 10 - 2177/4.4=2, 101/3.6=2, 104/4.0=2 HG2 PRO 58 - H ALA 55 poor 9 87 - 10 - 2177/4.6=2, 101/3.6=2, 104/4.0=2 HB2 GLN 64 - H ALA 55 lone 5 100 - 5 - ~1710=1, 2330/3.0=1 HB2 GLN 64 - H ALA 355 lone 5 100 - 5 - ~1710=1, 2330/3.0=1 HG2 PRO 40 - H ALA 355 lone 4 96 - 4 - HB2 PRO 38 - H ALA 355 lone 4 96 - 4 - 1517/2.9=2 HG2 PRO 40 - H ALA 55 lone 4 96 - 4 - HB2 PRO 38 - H ALA 55 lone 4 96 - 4 - 1517/2.9=2 HB2 LEU 89 - H ALA 55 lone 2 95 - 2 - ~8153=1 HB2 LEU 89 - H ALA 355 lone 2 95 - 2 - ~8153=1 HG3 GLU 67 - H ALA 55 lone 2 71 - 3 - 4.1/8132=1 HG3 GLU 67 - H ALA 355 lone 2 71 - 3 - 4.1/8132=1 HG3 GLU 114 - H ALA 355 lone 1 98 - 1 - HG3 GLU 114 - H ALA 55 lone 1 98 - 1 - QB GLN 107 - H ALA 355 lone 1 83 - 1 - QB GLN 107 - H ALA 55 lone 1 83 - 1 - HG3 GLU 76 - H ALA 355 lone 1 100 - 1 - HG3 GLU 76 - H ALA 55 lone 1 100 - 1 - HG3 GLU 85 - H ALA 355 lone 1 83 - 1 - HG3 GLU 85 - H ALA 55 lone 1 83 - 1 - QG GLU 125 - H ALA 55 lone 0 71 - 1 - QG GLU 125 - H ALA 355 lone 0 71 - 1 - Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 0 out of 24 assignments used, low quality = 0.44: HB3 GLU 53 - H ALA 55 OK 27 73 - 37 - ~2077=10, 3.0/3905=8...(7) HB3 GLU 53 - H ALA 355 OK 24 73 - 32 - ~2077=10, ~1709=6...(7) HG3 PRO 112 - H ALA 55 lone 4 99 - 4 - HG3 PRO 112 - H ALA 355 lone 4 99 - 4 - HG2 ARG 103 - H ALA 355 lone 3 87 - 3 - HG2 ARG 103 - H ALA 55 lone 3 87 - 3 - HG2 ARG 123 - H ALA 55 lone 2 99 - 2 - 2.5/4042=1 HG2 ARG 123 - H ALA 355 lone 2 99 - 2 - 2.5/4042=1 HG LEU 86 - H ALA 55 lone 2 98 - 2 - ~8153=1 HG LEU 86 - H ALA 355 lone 2 98 - 2 - ~8153=1 HG2 GLN 91 - H ALA 355 lone 2 76 - 2 - HG2 GLN 91 - H ALA 55 lone 2 76 - 2 - HB ILE 100 - H ALA 55 lone 1 100 - 1 - HB ILE 100 - H ALA 355 lone 1 100 - 1 - HB3 ARG 74 - H ALA 355 lone 1 89 - 1 - HB3 ARG 74 - H ALA 55 lone 1 89 - 1 - HG LEU 84 - H ALA 55 lone 1 100 - 1 - HG LEU 84 - H ALA 355 lone 1 100 - 1 - HB3 ARG 124 - H ALA 355 lone 1 90 - 1 - HB3 ARG 124 - H ALA 55 lone 1 90 - 1 - HG LEU 87 - H ALA 355 lone 1 99 - 1 - HG LEU 87 - H ALA 55 lone 1 99 - 1 - HB3 GLU 41 - H ALA 355 lone 1 85 - 1 - HB3 GLU 41 - H ALA 55 lone 1 85 - 1 - Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 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 38 100 - 38 - 2.1/2126=7, 106/3.0=7...(13) QB ALA 102 - H ALA 355 lone 1 95 - 1 - QB ALA 102 - H ALA 55 lone 1 95 - 1 - QB ALA 42 - H ALA 355 lone 1 97 - 1 - QB ALA 42 - H ALA 55 lone 0 97 - 1 - ?HB3 LEU 73 - H ALA 355 lone 0 72 - 0 - ?HB3 LEU 73 - H ALA 55 lone 0 72 - 0 - QB ALA 115 - H ALA 355 lone 0 63 - 0 - QB ALA 115 - H ALA 55 lone 0 63 - 0 - Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 4.48 A): 2 out of 8 assignments used, quality = 0.70: QG2 THR 56 + H ALA 55 OK 46 83 - 56 - 4.0/154=16, 2114/3.0=12...(15) QG2 THR 56 + H ALA 355 OK 44 83 - 53 - 4.0/154=12, 2114/3.0=12...(14) ?HB3 LEU 73 - H ALA 355 lone 7 88 - 8 - 2114/3.0=3, 8153/2.9=2 ?HB3 LEU 73 - H ALA 55 lone 7 88 - 8 - 2114/3.0=3, 8153/2.9=2 HB3 LEU 62 - H ALA 355 lone 5 97 - 5 - 2114/3.0=2 HB3 LEU 62 - H ALA 55 lone 5 97 - 5 - 2114/3.0=2 HG3 GLN 91 - H ALA 355 lone 2 73 - 3 - HG3 GLN 91 - H ALA 55 lone 2 73 - 3 - Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 3 out of 22 assignments used, quality = 0.91: HA GLU 54 + H THR 56 OK 69 100 - 69 - 3.6/154=21, 4.5/817=20...(13) HA GLU 54 + H THR 356 OK 65 100 - 65 - 2186=18, 3.6/154=15...(15) HD3 PRO 58 + H THR 56 OK 17 81 - 21 - 821/4.7=7, 1764/4.0=3...(8) HD3 PRO 58 - H THR 356 OK 14 81 - 18 - 821/4.6=3, 2117/3.6=2...(8) HD3 PRO 98 - H THR 356 OK 13 100 - 13 - 2117/3.6=2, 600/4.5=2...(5) HD3 PRO 98 - H THR 56 OK 13 100 - 13 - 2117/3.6=2, 600/4.6=2...(5) HD2 PRO 97 - H THR 356 OK 11 87 - 13 - 600/4.5=2, 2117/3.6=2...(8) HD2 PRO 97 - H THR 56 OK 11 87 - 13 - 600/4.6=2, 2117/3.6=2...(8) HA GLU 81 - H THR 356 lone 6 100 - 6 - HA GLU 81 - H THR 56 lone 6 100 - 5 - HD2 PRO 40 - H THR 356 lone 5 98 - 5 - HD2 PRO 40 - H THR 56 lone 5 98 - 5 - HD2 PRO 126 - H THR 356 lone 4 93 - 4 - HD2 PRO 126 - H THR 56 lone 4 93 - 4 - HA ARG 48 - H THR 356 lone 4 100 - 4 - HA2 GLY 110 - H THR 56 lone 4 89 - 4 - HA ARG 48 - H THR 56 lone 4 100 - 4 - HA2 GLY 110 - H THR 356 lone 4 89 - 4 - HD3 PRO 112 - H THR 356 lone 3 57 - 5 - ~2110=1 HD3 PRO 112 - H THR 56 lone 3 57 - 5 - ~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 = 0.88: QG GLU 53 + H THR 356 OK 60 100 - 60 - 2091=13, 2077/3.7=12...(15) QG GLU 53 + H THR 56 OK 59 100 - 60 - 2077/3.6=13, 2091=12...(14) HB3 GLN 64 + H THR 356 OK 14 90 - 16 - 1766/4.0=3, 2103/4.0=3...(6) HB3 GLN 64 + H THR 56 OK 14 90 - 16 - 1766/4.0=3, 2103/4.1=3...(6) QB GLN 71 - H THR 56 lone 4 90 - 4 - 1710/3.6=2 QB GLN 71 - H THR 356 lone 3 90 - 4 - 1710/3.7=2 HB2 LEU 68 - H THR 56 lone 2 99 - 2 - HB2 LEU 68 - H THR 356 lone 2 99 - 2 - HG3 MET 83 - H THR 56 lone 2 99 - 2 - HG3 MET 83 - H THR 356 lone 2 99 - 2 - QG GLU 90 - H THR 56 lone 1 89 - 1 - QG GLU 90 - H THR 356 lone 1 89 - 1 - Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 4 out of 28 assignments used, quality = 0.88: HB2 GLU 53 + H THR 356 OK 52 95 - 55 - 1.8/816=13, 2.5/814=13...(13) HB2 GLU 53 + H THR 56 OK 52 95 - 55 - 1.8/816=13, 2.5/814=13...(11) HB3 GLU 60 + H THR 356 OK 28 87 - 32 - 2233/4.0=8, ~2108=6...(10) HB3 GLU 60 + H THR 56 OK 27 87 - 31 - 2233/4.0=8, ~2108=6...(9) HB3 PRO 98 - H THR 56 lone 6 100 - 6 - 3.0/813=1 HB3 PRO 98 - H THR 356 lone 6 100 - 6 - 3.0/813=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 - QB ARG 70 - H THR 356 lone 3 99 - 3 - QB ARG 70 - H THR 56 lone 3 99 - 3 - QG PRO 75 - H THR 356 lone 3 100 - 3 - QG PRO 75 - H THR 56 lone 2 100 - 2 - HB2 GLU 81 - H THR 356 lone 2 65 - 4 - HB2 PRO 109 - H THR 356 lone 2 100 - 2 - HB2 GLU 81 - H THR 56 lone 2 65 - 4 - HB2 PRO 109 - H THR 56 lone 2 100 - 2 - HG LEU 93 - H THR 356 lone 2 97 - 2 - HG LEU 93 - H THR 56 lone 2 97 - 2 - QB GLU 76 - H THR 356 lone 2 100 - 2 - QB GLU 76 - H THR 56 lone 2 100 - 2 - QB ARG 123 - H THR 56 lone 2 95 - 2 - QB ARG 123 - H THR 356 lone 2 95 - 2 - HB VAL 104 - H THR 56 lone 1 81 - 2 - HB VAL 104 - H THR 356 lone 1 81 - 2 - QB GLN 82 - H THR 356 lone 1 96 - 1 - QB GLN 82 - H THR 56 lone 1 96 - 1 - Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 2 out of 24 assignments used, quality = 0.84: HB3 GLU 53 + H THR 356 OK 61 100 - 61 - 2.5/814=15, 2081/4.0=13...(14) HB3 GLU 53 + H THR 56 OK 60 100 - 60 - 2.5/814=15, 2081/4.0=13...(13) QB ARG 48 - H THR 56 lone 2 100 - 2 - QB ARG 48 - H THR 356 lone 2 100 - 2 - HB3 ARG 74 - H THR 356 lone 2 97 - 2 - HB3 ARG 74 - H THR 56 lone 2 97 - 2 - QE MET 83 - H THR 56 lone 1 93 - 1 - QE MET 83 - H THR 356 lone 1 93 - 1 - HG2 ARG 78 - H THR 356 lone 1 85 - 2 - HG2 ARG 78 - H THR 56 lone 1 85 - 2 - HG LEU 86 - H THR 356 lone 1 87 - 1 - HG LEU 86 - H THR 56 lone 1 87 - 1 - HG LEU 87 - H THR 356 lone 1 81 - 1 - HG LEU 87 - H THR 56 lone 1 81 - 1 - HB3 GLU 41 - H THR 356 lone 1 99 - 1 - HB3 GLU 41 - H THR 56 lone 1 99 - 1 - HB3 ARG 124 - H THR 356 lone 1 97 - 1 - HB3 ARG 124 - H THR 56 lone 1 97 - 1 - HB ILE 100 - H THR 356 lone 1 65 - 1 - HB ILE 100 - H THR 56 lone 1 65 - 1 - HB2 LEU 86 - H THR 356 lone 1 76 - 1 - HB2 LEU 86 - H THR 56 lone 1 76 - 1 - HB2 ARG 108 - H THR 56 lone 1 73 - 1 - HB2 ARG 108 - H THR 356 lone 1 73 - 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...(11) QB ALA 55 + H THR 356 OK 57 99 - 57 - 1707=14, 2.9/154=10...(14) QB ALA 102 - H THR 356 lone 2 99 - 2 - QB ALA 102 - H THR 56 lone 2 99 - 2 - QB ALA 42 - H THR 356 lone 1 100 - 1 - QB ALA 42 - H THR 56 lone 1 100 - 1 - ?HB3 LEU 73 - H THR 356 lone 1 71 - 1 - ?HB3 LEU 73 - H THR 56 lone 1 71 - 1 - HB3 LEU 118 - H THR 356 lone 0 68 - 1 - HB3 LEU 118 - H THR 56 lone 0 68 - 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=85, 111/3.0=20...(11) QG2 THR 56 + H THR 356 OK 51 99 - 52 - 111/3.0=10, 2114/3.6=7...(15) ?HB3 LEU 73 - H THR 356 lone 9 89 - 10 - 2114/3.6=2, 111/3.0=2...(5) ?HB3 LEU 73 - H THR 56 lone 8 89 - 9 - 2114/3.6=2, 111/3.0=2...(5) HG3 GLN 91 - H THR 356 lone 5 97 - 5 - ~2110=2 HG3 GLN 91 - H THR 56 lone 5 97 - 5 - ~2110=2 HB3 LEU 62 - H THR 356 lone 4 71 - 6 - 2114/3.6=1, 4.0/176=1 HB3 LEU 62 - H THR 56 lone 4 71 - 5 - 2114/3.6=1, 4.0/176=1 Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.04 A): 6 out of 12 assignments used, quality = 0.89: HB THR 56 + H GLY 57 OK 50 97 - 51 - 4.4=33, 2.1/827=13...(4) HA THR 56 + H GLY 57 OK 45 65 - 69 - 3.6=61, 3.2/827=10...(4) HA ALA 55 + H GLY 57 OK 26 100 - 26 - 2.1/826=10, 2124=5...(5) HA ALA 55 + H GLY 357 OK 25 100 - 25 - 2.1/826=9, 2124=4...(5) HB THR 56 + H GLY 357 OK 19 97 - 19 - 2.1/827=5, 110/3.6=4...(6) HA THR 56 + H GLY 357 OK 12 65 - 19 - 4.6/826=5, 3.2/827=4...(6) HA3 GLY 110 - H GLY 357 lone 1 100 - 1 - HA3 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 1 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: HA2 GLY 57 + H GLY 57 OK 97 97 - 100 - 3.0=100 HA2 GLY 57 - H GLY 357 OK 21 97 - 22 - 1.8/158=5, 950/3.0=4...(10) HA GLU 53 - H GLY 357 OK 15 93 - 16 - 3.6/159=3, 3.4/823=3...(8) HA GLU 53 - H GLY 57 OK 15 93 - 16 - 3.6/159=3, 3.4/823=3...(6) HA GLU 60 - H GLY 357 OK 13 100 - 13 - 3.0/398=4, 4.2/824=3...(4) HA GLU 60 - H GLY 57 OK 13 100 - 13 - 3.0/398=4, 4.2/824=3...(4) HA GLU 67 - H GLY 357 lone 3 99 - 3 - HA GLU 67 - H GLY 57 lone 3 99 - 3 - HA3 GLY 39 - H GLY 357 lone 2 99 - 2 - HA3 GLY 39 - H GLY 57 lone 2 99 - 2 - HA ALA 117 - H GLY 357 lone 2 78 - 2 - HA ALA 117 - H GLY 57 lone 2 78 - 2 - HA GLU 76 - H GLY 357 lone 1 68 - 1 - HA GLU 76 - H GLY 57 lone 1 68 - 1 - HA LEU 118 - H GLY 357 lone 0 65 - 1 - HA LEU 118 - H GLY 57 lone 0 65 - 1 - HA LEU 86 - H GLY 57 lone 0 60 - 0 - HA LEU 86 - H GLY 357 lone 0 60 - 0 - Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 3.90 A): 6 out of 24 assignments used, quality = 0.92: HD3 PRO 58 + H GLY 57 OK 57 93 - 61 - 4.8=52, ~2147=8...(6) HA GLU 54 + H GLY 57 OK 44 100 - 44 - 2185=11, 4.5/826=10...(12) HA GLU 54 + H GLY 357 OK 43 100 - 43 - 2185=10, 4.5/826=9...(12) HD3 PRO 58 + H GLY 357 OK 29 93 - 32 - 3.7/158=5, 2150/4.7=5...(11) HD2 PRO 97 + H GLY 357 OK 11 97 - 11 - 3423/400=2, 2.3/825=1...(4) HD2 PRO 97 + H GLY 57 OK 10 97 - 11 - 3423/400=2, 3428=1...(4) HD2 PRO 126 - H GLY 357 lone 7 99 - 8 - 3.6/158=1 HD2 PRO 126 - H GLY 57 lone 7 99 - 7 - 3.6/158=1 HD3 PRO 98 - H GLY 357 lone 7 99 - 7 - HD3 PRO 98 - H GLY 57 lone 7 99 - 7 - HD2 PRO 40 - H GLY 357 lone 4 90 - 5 - HD2 PRO 40 - H GLY 57 lone 4 90 - 5 - HA GLU 81 - H GLY 357 lone 3 100 - 3 - HA GLU 81 - H GLY 57 lone 3 100 - 2 - HA2 GLY 110 - H GLY 357 lone 2 97 - 2 - HA2 GLY 110 - H GLY 57 lone 2 97 - 2 - HA ARG 48 - H GLY 357 lone 2 100 - 2 - HA ARG 48 - H GLY 57 lone 2 100 - 2 - HD3 PRO 112 - H GLY 357 lone 2 76 - 2 - HD3 PRO 112 - H GLY 57 lone 2 76 - 2 - HA ARG 66 - H GLY 357 lone 1 60 - 2 - HA ARG 66 - H GLY 57 lone 1 60 - 2 - QA GLY 128 - H GLY 357 lone 1 98 - 1 - QA GLY 128 - H GLY 57 lone 1 98 - 1 - Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.31 A): 6 out of 30 assignments used, quality = 0.89: HB3 GLU 60 + H GLY 357 OK 41 100 - 41 - 3.0/824=9, 2233/4.3=9...(10) HB3 GLU 60 + H GLY 57 OK 39 100 - 39 - 2233/4.3=8, 3.0/824=8...(9) QB GLU 54 + H GLY 57 OK 28 87 - 33 - 2.5/2185=12, 3.3/159=7...(10) QB GLU 54 + H GLY 357 OK 28 87 - 32 - 2.5/2185=11, 3.3/159=7...(10) HB2 GLU 53 + H GLY 357 OK 25 68 - 37 - 2582/4.3=7, 2.5/823=7...(8) HB2 GLU 53 + H GLY 57 OK 25 68 - 36 - 2582/4.3=7, 2.5/823=7...(8) HB3 PRO 126 - H GLY 357 lone 8 87 - 9 - 2.3/158=2, 1.8/825=1, 3.0/821=1 HB3 PRO 126 - H GLY 57 lone 8 87 - 9 - 2.3/158=2, 1.8/825=1, 3.0/821=1 HB3 PRO 98 - H GLY 357 lone 6 97 - 6 - 2.3/3436=1 HB3 PRO 98 - H GLY 57 lone 6 97 - 6 - 2.3/3436=1 QB GLU 76 - H GLY 357 lone 5 98 - 5 - HG LEU 93 - H GLY 357 lone 5 100 - 5 - HG LEU 93 - H GLY 57 lone 5 100 - 5 - QB GLU 76 - H GLY 57 lone 5 98 - 5 - HB2 GLU 81 - H GLY 357 lone 3 93 - 3 - HB2 GLU 81 - H GLY 57 lone 3 93 - 3 - HB2 ARG 103 - H GLY 357 lone 3 100 - 3 - HB2 ARG 103 - H GLY 57 lone 3 100 - 3 - QB ARG 70 - H GLY 357 lone 2 81 - 3 - QB ARG 70 - H GLY 57 lone 2 81 - 3 - QG PRO 75 - H GLY 357 lone 2 95 - 2 - HB2 PRO 109 - H GLY 357 lone 2 98 - 2 - QG PRO 75 - H GLY 57 lone 2 95 - 2 - HB2 PRO 109 - H GLY 57 lone 2 98 - 2 - HB2 GLU 113 - H GLY 357 lone 1 89 - 2 - HB2 GLU 113 - H GLY 57 lone 1 89 - 1 - QB GLN 82 - H GLY 357 lone 1 100 - 1 - QB GLN 82 - H GLY 57 lone 1 100 - 1 - QB ARG 123 - H GLY 357 lone 1 68 - 1 - QB ARG 123 - H GLY 57 lone 1 68 - 1 - Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 6 out of 22 assignments used, quality = 0.89: QG GLU 53 + H GLY 357 OK 44 98 - 44 - 2078/4.3=10, 814/4.6=7...(15) QG GLU 53 + H GLY 57 OK 43 98 - 43 - 2078/4.3=10, 814/4.7=6...(14) HB2 GLU 60 + H GLY 357 OK 29 87 - 34 - 3.0/824=8, 4.0/398=7...(7) HB2 GLU 60 + H GLY 57 OK 28 87 - 32 - 3.0/824=8, 4.0/398=6...(7) HB3 GLN 64 + H GLY 357 OK 17 100 - 17 - 3.0/3628=4, 1766/4.3=3...(6) HB3 GLN 64 + H GLY 57 OK 17 100 - 17 - 3.0/3628=4, 1766/4.3=3...(6) QB GLU 67 - H GLY 357 lone 6 78 - 7 - 2.5/824=2 QB GLU 67 - H GLY 57 lone 5 78 - 7 - 2.5/824=2 HB2 LEU 68 - H GLY 357 lone 5 85 - 6 - 197/4.7=1, 3.1/2533=1 HB2 LEU 68 - H GLY 57 lone 5 85 - 6 - 3.1/2533=1, 197/4.8=1 QB GLN 71 - H GLY 57 lone 3 100 - 3 - QB GLN 71 - H GLY 357 lone 3 100 - 3 - QB GLU 85 - H GLY 357 lone 2 81 - 3 - 331/4.7=1 QB GLU 85 - H GLY 57 lone 2 81 - 2 - 331/4.8=1 QB GLU 114 - H GLY 357 lone 2 57 - 4 - 509/4.7=1 HB2 LEU 118 - H GLY 357 lone 2 76 - 2 - QB GLU 114 - H GLY 57 lone 2 57 - 3 - 509/4.8=1 HB2 LEU 118 - H GLY 57 lone 2 76 - 2 - QG GLU 90 - H GLY 357 lone 1 100 - 1 - QG GLU 90 - H GLY 57 lone 1 100 - 1 - HG3 MET 83 - H GLY 357 lone 1 99 - 1 - 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): 2 out of 14 assignments used, quality = 0.69: HG3 GLU 60 + H GLY 357 OK 45 99 - 46 - 2108/3.6=11, 2229/4.3=11...(10) HG3 GLU 60 + H GLY 57 OK 44 99 - 44 - 2108/3.6=11, 2229/4.3=10...(9) HG2 GLU 67 - H GLY 357 poor 10 95 - 10 - 2105/4.5=2, 1765/4.3=1...(5) HG2 GLU 67 - H GLY 57 lone 9 95 - 10 - 2105/4.4=2, 1765/4.3=1...(5) HG2 GLN 101 - H GLY 357 lone 7 95 - 7 - HG2 GLN 101 - H GLY 57 lone 6 95 - 7 - HG2 GLU 76 - H GLY 357 lone 4 68 - 5 - HG2 GLU 76 - H GLY 57 lone 3 68 - 5 - HG2 GLU 114 - H GLY 357 lone 3 60 - 6 - 1444/4.7=2, 1.8/825=1 HG2 GLU 114 - H GLY 57 lone 3 60 - 5 - 1444/4.8=2, 1.8/825=1 HG2 GLU 85 - H GLY 357 lone 2 60 - 3 - HG2 GLU 85 - H GLY 57 lone 2 60 - 3 - QG GLU 99 - H GLY 357 lone 2 76 - 2 - QG GLU 99 - H GLY 57 lone 2 76 - 2 - Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 8 out of 30 assignments used, quality = 0.75: QG GLU 54 + H GLY 57 OK 21 78 - 27 - 3.4/2185=12, 4.4/159=7...(6) QG GLU 54 + H GLY 357 OK 21 78 - 26 - 3.4/2185=12, 4.4/159=7...(6) HG2 PRO 58 + H GLY 357 OK 18 71 - 26 - 2.3/821=5, ~2148=4...(7) HG2 PRO 58 + H GLY 57 OK 17 71 - 23 - ~2147=10, 2.3/821=10, 2179/400=2 HB2 GLN 64 + H GLY 357 OK 15 100 - 15 - 3.0/3628=5, 2330/4.5=4 HB2 GLN 64 + H GLY 57 OK 15 100 - 15 - 3.0/3628=5, 2330/4.4=4 HG2 PRO 97 + H GLY 357 OK 10 100 - 10 - 3429/400=2, 3408/4.7=2...(4) HG2 PRO 97 + H GLY 57 OK 10 100 - 10 - 3429/400=2, 3408/4.8=2...(4) HB2 PRO 126 - H GLY 357 lone 7 68 - 10 - 2.3/158=2, 1.8/822=1, 3.0/821=1 HB2 PRO 126 - H GLY 57 lone 6 68 - 9 - 2.3/158=2, 1.8/822=1, 3.0/821=1 HG3 GLU 114 - H GLY 357 lone 6 90 - 6 - 1446/4.7=2, 2188/4.7=1 HG3 GLU 114 - H GLY 57 lone 5 90 - 6 - 1446/4.8=2, 2188/4.8=1 HB VAL 119 - H GLY 357 lone 5 90 - 6 - 2154/4.7=2, 995/4.7=2 HB VAL 119 - H GLY 57 lone 5 90 - 5 - 2154/4.8=2, 995/4.8=1 HG3 GLU 76 - H GLY 357 lone 5 100 - 4 - 1.8/824=1 HG3 GLU 76 - H GLY 57 lone 4 100 - 4 - HG2 PRO 40 - H GLY 357 lone 4 85 - 5 - HG2 PRO 40 - H GLY 57 lone 4 85 - 4 - HB2 PRO 38 - H GLY 357 lone 4 85 - 4 - 4.0/398=2 HB2 PRO 38 - H GLY 57 lone 4 85 - 4 - 4.0/398=1 HG3 GLU 85 - H GLY 357 lone 2 65 - 3 - HB2 LEU 89 - H GLY 357 lone 2 83 - 2 - HG3 GLU 85 - H GLY 57 lone 2 65 - 3 - HB2 LEU 89 - H GLY 57 lone 2 83 - 2 - QG GLU 125 - H GLY 357 lone 2 87 - 2 - QG GLU 125 - H GLY 57 lone 2 87 - 2 - QB GLN 107 - H GLY 357 lone 2 95 - 2 - QB GLN 107 - H GLY 57 lone 2 95 - 2 - HG2 GLU 41 - H GLY 357 lone 0 57 - 1 - HG2 GLU 41 - H GLY 57 lone 0 57 - 1 - Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 3.84 A): 2 out of 10 assignments used, quality = 0.71: QB ALA 55 + H GLY 57 OK 49 99 - 49 - 8151=13, 2106/3.6=12...(8) QB ALA 55 + H GLY 357 OK 43 99 - 43 - 8151=11, 2106/3.6=9...(9) QB ALA 102 - H GLY 357 lone 2 99 - 2 - QB ALA 102 - H GLY 57 lone 2 99 - 2 - QB ALA 42 - H GLY 357 lone 1 100 - 1 - QB ALA 42 - H GLY 57 lone 1 100 - 1 - HB3 LEU 118 - H GLY 357 lone 1 68 - 2 - HB3 LEU 118 - H GLY 57 lone 1 68 - 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 = 0.91: QG2 THR 56 + H GLY 57 OK 87 99 - 87 - 4.3=78, 111/3.6=18...(7) QG2 THR 56 + H GLY 357 OK 33 99 - 33 - 111/3.6=9, 114/4.5=6...(10) ?HB3 LEU 73 - H GLY 357 lone 6 89 - 7 - 818/4.6=2, 111/3.6=2, 114/4.5=1 ?HB3 LEU 73 - H GLY 57 lone 6 89 - 7 - 818/4.7=2, 111/3.6=1, 114/4.4=1 HG3 GLN 91 - H GLY 357 lone 4 97 - 4 - HG3 GLN 91 - H GLY 57 lone 3 97 - 4 - HB3 LEU 62 - H GLY 357 lone 1 71 - 2 - HB3 LEU 62 - H GLY 57 lone 1 71 - 2 - Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.53 A): 2 out of 10 assignments used, quality = 0.92: HG2 GLN 59 + HE22 GLN 59 OK 85 85 - 100 - 3.5=100 HG2 GLN 59 + HE22 GLN 359 OK 44 85 - 53 - 829/1.7=10, 132/3.9=7...(16) HG3 GLN 64 - HE22 GLN 359 lone 8 100 - 8 - 3628/1.7=5 HG3 GLN 64 - HE22 GLN 59 lone 7 100 - 7 - 3628/1.7=4 HG2 GLU 113 - HE22 GLN 359 lone 7 87 - 8 - 829/1.7=1 HG2 GLU 113 - HE22 GLN 59 lone 6 87 - 7 - 829/1.7=1 QB GLU 90 - HE22 GLN 359 lone 5 96 - 5 - 3.9/1149=1 QB GLU 90 - HE22 GLN 59 lone 4 96 - 4 - 3.9/1149=1 HB3 CYS 69 - HE22 GLN 359 lone 2 71 - 3 - HB3 CYS 69 - HE22 GLN 59 lone 1 71 - 2 - Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.39 A): 2 out of 10 assignments used, quality = 0.86: HG2 GLN 59 + HE21 GLN 59 OK 77 85 - 90 - 3.5=89, 129/5.5=5, 5.0/163=2 HG2 GLN 59 + HE21 GLN 359 OK 42 85 - 50 - 828/1.7=9, 1.8/2218=7...(16) HG3 GLN 64 - HE21 GLN 359 lone 9 100 - 9 - 3628=5, 828/1.7=2 HG3 GLN 64 - HE21 GLN 59 lone 9 100 - 9 - 3628=5, 828/1.7=2 HG2 GLU 113 - HE21 GLN 359 lone 6 87 - 7 - 828/1.7=1 HG2 GLU 113 - HE21 GLN 59 lone 5 87 - 6 - 828/1.7=1 QB GLU 90 - HE21 GLN 359 lone 4 96 - 4 - 4.7/1860=1, 828/1.7=1 QB GLU 90 - HE21 GLN 59 lone 3 96 - 4 - 4.7/1860=1 HB3 CYS 69 - HE21 GLN 359 lone 1 71 - 2 - HB3 CYS 69 - HE21 GLN 59 lone 1 71 - 1 - Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 1 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 39 99 - 40 - 3.6/172=7, 2246=6...(15) HA THR 56 - H GLU 360 OK 16 78 - 20 - 3.2/1776=6, 3.6/398=4...(7) HA THR 56 - H GLU 60 OK 15 78 - 20 - 3.2/1776=6, 3.6/398=4...(7) HA2 GLY 57 - H GLU 360 poor 8 76 - 11 - 3.0/398=4, 831/4.6=2, 3.7/859=1 HA GLU 67 - H GLU 360 lone 8 85 - 9 - 2246=1, 2.5/861=1 HA GLU 67 - H GLU 60 lone 8 85 - 9 - 2246=1, 2.5/861=1 HA2 GLY 57 - H GLU 60 lone 7 76 - 10 - 3.0/398=4, 831/4.6=1, 3.7/859=1 HA3 GLY 39 - H GLU 360 lone 5 83 - 6 - HA3 GLY 39 - H GLU 60 lone 4 83 - 5 - HA GLU 53 - H GLU 360 lone 4 100 - 4 - HA GLU 53 - H GLU 60 lone 4 100 - 4 - HA ALA 117 - H GLU 360 lone 4 97 - 4 - 831/4.6=1 HA ALA 117 - H GLU 60 lone 4 97 - 4 - 831/4.6=1 Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 6 out of 14 assignments used, quality = 0.79: HA2 GLY 57 + H GLN 359 OK 32 89 - 36 - 1.8/170=13, 3.7/832=9...(7) HA GLU 60 + H GLN 359 OK 28 100 - 29 - 3.6/162=9, 830/4.6=4...(11) HA GLU 60 + H GLN 59 OK 25 100 - 25 - 3.6/162=9, ~2212=7...(6) HA2 GLY 57 + H GLN 59 OK 17 89 - 19 - 1.8/170=7, 3.7/832=4...(6) HA ALA 117 + H GLN 359 OK 17 90 - 18 - 5.0/840=6, 2.9/533=3...(7) HA ALA 117 + H GLN 59 OK 16 90 - 18 - 5.0/840=6, 2.9/533=2...(7) HA GLU 67 - H GLN 359 lone 8 95 - 9 - 4.1/836=2, 2.5/837=1 HA GLU 67 - H GLN 59 lone 8 95 - 8 - 4.1/836=2, 2.5/837=1 HA THR 56 - H GLN 359 poor 6 63 - 10 - 3.6/163=3, 3.0/2120=2...(5) HA THR 56 - H GLN 59 lone 6 63 - 9 - 3.6/163=2, 3.0/2120=2...(4) HA3 GLY 39 - H GLN 359 lone 3 93 - 4 - HA3 GLY 39 - H GLN 59 lone 3 93 - 3 - HA GLU 53 - H GLN 359 lone 2 99 - 2 - HA GLU 53 - H GLN 59 lone 2 99 - 2 - Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 3.78 A): 4 out of 14 assignments used, quality = 0.75: HD2 PRO 58 + H GLN 359 OK 54 100 - 54 - 2.3/836=12, 3.7/170=8...(15) HD2 PRO 58 + H GLN 59 OK 22 100 - 22 - 3.7/170=4, 2.3/836=3...(8) HA GLU 114 + H GLN 59 OK 17 98 - 17 - 3874=4, 4.9/839=2...(6) HA GLU 114 + H GLN 359 OK 17 98 - 17 - 3874=4, 4.9/839=2...(6) HA TYR 52 - H GLN 359 lone 9 100 - 9 - 2142/4.0=2, 2135/4.0=2...(4) HA TYR 52 - H GLN 59 lone 9 100 - 9 - 2142/4.0=2, 2135/4.0=2...(4) HA ALA 63 - H GLN 359 lone 7 100 - 7 - ~2216=2, 3.6/161=1 HA ALA 63 - H GLN 59 lone 6 100 - 6 - ~2216=2, 3.6/161=1 HA GLN 64 - H GLN 359 lone 6 73 - 8 - 2.9/161=2, 3.6/835=1 HA GLN 64 - H GLN 59 lone 6 73 - 8 - 2.9/161=2, 3.6/835=1 HA GLU 85 - H GLN 359 lone 5 76 - 6 - 326/4.0=1 HA GLU 85 - H GLN 59 lone 5 76 - 6 - 326/4.0=1 HA LEU 68 - H GLN 359 lone 4 60 - 6 - 4.0/841=2 HA LEU 68 - H GLN 59 lone 4 60 - 6 - 4.0/841=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 47 100 - 48 - 2209=7, 2.5/837=6...(19) HA PRO 112 - H GLN 59 OK 11 83 - 13 - 2.3/837=1, 3.6/834=1 HA PRO 112 - H GLN 359 OK 11 83 - 13 - 2.3/837=1, 3.6/834=1 HA ALA 115 - H GLN 359 poor 9 76 - 12 - 2.1/839=3, 3.0/565=2, 130/3.4=1 HA ALA 115 - H GLN 59 poor 8 76 - 11 - 2.1/839=3, 3.0/565=2, 130/3.3=1 HA GLN 105 - H GLN 359 lone 8 93 - 8 - HA GLN 105 - H GLN 59 lone 7 93 - 8 - HA LEU 89 - H GLN 359 lone 7 73 - 10 - HA LEU 89 - H GLN 59 lone 7 73 - 9 - HA GLN 91 - H GLN 359 lone 6 97 - 6 - HA GLN 91 - H GLN 59 lone 6 97 - 6 - QA GLY 106 - H GLN 359 lone 3 99 - 3 - QA GLY 106 - H GLN 59 lone 3 99 - 3 - QA GLY 127 - H GLN 359 lone 3 99 - 3 - QA GLY 127 - H GLN 59 lone 3 99 - 3 - HA GLN 82 - H GLN 59 lone 3 99 - 3 - HA GLN 82 - H GLN 359 lone 3 99 - 3 - HA ARG 46 - H GLN 59 lone 1 81 - 2 - HA ARG 46 - H GLN 359 lone 1 81 - 2 - QA GLY 121 - H GLN 359 lone 1 89 - 1 - QA GLY 121 - H GLN 59 lone 1 89 - 1 - HA GLN 71 - H GLN 59 lone 1 85 - 1 - HA GLN 71 - H GLN 359 lone 1 85 - 1 - Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A): 9 out of 32 assignments used, quality = 0.92: HD3 PRO 58 + H GLN 359 OK 63 100 - 63 - 2.3/836=13, 1.8/832=13...(17) HD3 PRO 58 + H GLN 59 OK 29 100 - 29 - 1.8/832=5, 3.7/170=5...(10) HD3 PRO 112 + H GLN 59 OK 17 97 - 18 - 3759/4.0=2, 2.3/3811=2...(4) HD3 PRO 112 + H GLN 359 OK 17 97 - 18 - 3759/4.0=2, 2.3/3811=1...(4) HA GLU 113 + H GLN 359 OK 16 87 - 19 - 3.9/836=5, 3.9/835=2...(6) HA GLU 113 + H GLN 59 OK 16 87 - 19 - 3.9/836=5, 3.9/835=2...(6) HD2 PRO 97 + H GLN 359 OK 16 100 - 16 - 2141/4.0=1, 979/3.6=1...(6) HD2 PRO 97 + H GLN 59 OK 15 100 - 15 - 2141/4.0=1, 979/3.6=1...(6) HD2 PRO 126 + H GLN 359 OK 10 99 - 10 - 4083/3.6=2, 3.6/170=2...(4) HD2 PRO 126 - H GLN 59 lone 10 99 - 10 - 4083/3.6=2, 3.6/170=2, 3.8/169=1 HD3 PRO 98 - H GLN 359 poor 10 85 - 11 - 4083/3.6=3, 3.6/3438=2...(5) HD3 PRO 98 - H GLN 59 poor 9 85 - 11 - 4083/3.6=3, 3.6/3438=2...(5) HA ARG 48 - H GLN 359 lone 7 87 - 8 - 2001=3, 2.5/1992=2 HA GLU 54 - H GLN 359 lone 7 92 - 7 - 859/4.6=1, 2141/4.0=1...(4) HA ARG 48 - H GLN 59 lone 7 87 - 8 - 2001=3, 2.5/1992=2 HA GLU 54 - H GLN 59 lone 6 92 - 7 - 859/4.6=1, 2141/4.0=1...(4) HA ARG 66 - H GLN 359 lone 5 90 - 5 - HA VAL 104 - H GLN 359 lone 5 85 - 6 - HA ARG 66 - H GLN 59 lone 5 90 - 5 - HA VAL 104 - H GLN 59 lone 5 85 - 5 - HA3 GLY 94 - H GLN 59 lone 5 63 - 7 - 2.9/162=2, ~2213=1 HA3 GLY 94 - H GLN 359 lone 4 63 - 7 - 2.9/162=2 HA2 GLY 110 - H GLN 359 lone 3 100 - 3 - HA2 GLY 110 - H GLN 59 lone 3 100 - 3 - HD2 PRO 40 - H GLN 359 lone 3 60 - 5 - HD2 PRO 40 - H GLN 59 lone 3 60 - 4 - HA LYS 80 - H GLN 359 lone 2 68 - 3 - 4.1/2891=1 HA LYS 80 - H GLN 59 lone 2 68 - 3 - 4.1/2891=1 HA GLU 81 - H GLN 359 lone 2 89 - 2 - HA GLU 81 - H GLN 59 lone 2 89 - 2 - QA GLY 128 - H GLN 359 lone 1 78 - 1 - QA GLY 128 - H GLN 59 lone 1 78 - 1 - Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A): 4 out of 10 assignments used, quality = 0.81: HG2 GLN 59 + H GLN 59 OK 55 87 - 64 - 5.0=33, 2.5/837=11...(9) HG2 GLN 59 + H GLN 359 OK 45 87 - 52 - 132/3.4=8, 129/3.0=7...(17) HG2 GLU 113 + H GLN 359 OK 11 85 - 13 - 1.8/836=6 HG2 GLU 113 + H GLN 59 OK 11 85 - 13 - 1.8/836=6 HG3 GLN 64 - H GLN 359 lone 7 100 - 7 - HG3 GLN 64 - H GLN 59 lone 6 100 - 6 - QB GLU 90 - H GLN 359 lone 5 95 - 5 - QB GLU 90 - H GLN 59 lone 5 95 - 5 - HB3 CYS 69 - H GLN 359 lone 1 73 - 2 - HB3 CYS 69 - H GLN 59 lone 1 73 - 2 - Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 0 out of 12 assignments used, low quality = 0.37: HG2 PRO 58 - H GLN 359 OK 21 60 - 35 - 2.3/832=9, 2.3/834=5...(10) HG3 GLU 113 - H GLN 359 OK 11 99 - 11 - 1.8/835=3 HG3 GLU 113 - H GLN 59 OK 11 99 - 11 - 1.8/835=3 HG2 PRO 58 - H GLN 59 lone 6 60 - 10 - 2.3/832=3, 2.3/834=2, 1.8/2166=1 HG3 GLU 67 - H GLN 359 lone 4 78 - 5 - 8261/4.0=1 HG3 GLU 67 - H GLN 59 lone 4 78 - 5 - HG3 GLU 85 - H GLN 359 lone 2 65 - 3 - HG3 GLU 85 - H GLN 59 lone 2 65 - 3 - HB2 MET 83 - H GLN 359 lone 1 96 - 1 - HB2 MET 83 - H GLN 59 lone 1 96 - 1 - 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): 4 out of 32 assignments used, quality = 0.90: QB GLN 59 + H GLN 59 OK 77 95 - 81 - 3.3=72, 2.5/835=8...(10) QB GLN 59 + H GLN 359 OK 45 95 - 48 - 2.5/835=7, 2211=6...(21) HB2 GLU 60 + H GLN 59 OK 12 100 - 12 - 4.4/162=4, 2250/4.6=4, 3.0/831=2 HB2 GLU 60 + H GLN 359 OK 11 100 - 11 - 4.4/162=4, 3.0/831=2, 2250/4.6=2 HB2 PRO 112 - H GLN 59 poor 8 71 - 11 - 8265/8308=2, 2.3/833=1 QB GLU 114 - H GLN 359 lone 8 98 - 8 - 2.5/832=2, 512/4.0=1 HB2 PRO 112 - H GLN 359 poor 8 71 - 11 - 8265/8308=2, 2.3/833=1 QB GLU 114 - H GLN 59 lone 7 98 - 8 - 2.5/832=2, 512/4.0=1 QB GLU 67 - H GLN 359 lone 6 100 - 6 - 2.5/836=1 QB GLU 67 - H GLN 59 lone 6 100 - 6 - 2.5/836=1 QB GLU 85 - H GLN 359 lone 4 100 - 4 - 334/4.0=1 QB GLU 85 - H GLN 59 lone 4 100 - 4 - 334/4.0=1 HB3 GLN 64 - H GLN 359 lone 4 87 - 4 - HB3 GLN 64 - H GLN 59 lone 4 87 - 4 - QB GLN 105 - H GLN 359 lone 3 63 - 5 - QB GLN 105 - H GLN 59 lone 3 63 - 5 - HB2 LEU 118 - H GLN 359 lone 3 100 - 3 - HG3 PRO 98 - H GLN 359 lone 3 81 - 3 - HG3 PRO 98 - H GLN 59 lone 3 81 - 3 - HB2 LEU 118 - H GLN 59 lone 2 100 - 2 - QG GLU 90 - H GLN 359 lone 2 89 - 2 - QG GLU 90 - H GLN 59 lone 2 89 - 2 - HG2 PRO 109 - H GLN 359 lone 2 89 - 2 - HG2 PRO 109 - H GLN 59 lone 2 89 - 2 - HG3 PRO 97 - H GLN 359 lone 2 76 - 3 - HG3 PRO 97 - H GLN 59 lone 2 76 - 2 - HG3 PRO 40 - H GLN 359 lone 2 96 - 2 - HG3 PRO 40 - H GLN 59 lone 2 96 - 2 - QB GLN 71 - H GLN 59 lone 1 87 - 1 - QB GLN 71 - H GLN 359 lone 1 87 - 1 - 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): 2 out of 30 assignments used, quality = 0.86: HB2 LEU 62 + H GLN 359 OK 63 100 - 63 - 3.1/8308=13, 3.0/839=10...(19) HB2 LEU 62 + H GLN 59 OK 63 100 - 63 - 3.1/8308=13, 3.0/839=10...(19) HG LEU 89 - H GLN 359 poor 10 78 - 12 - 3.0/3188=2, 3.0/3189=1...(6) HB2 LEU 45 - H GLN 359 lone 9 100 - 9 - 1.8/839=2 HG LEU 89 - H GLN 59 poor 9 78 - 12 - 3.0/3188=2, 3.0/3189=1...(6) HB2 LEU 45 - H GLN 59 lone 9 100 - 9 - 1.8/839=2 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 - 8 - 2.5/2891=2, 2879/3.3=1 QB LEU 84 - H GLN 59 lone 7 100 - 7 - ~8318=1 QB LEU 84 - H GLN 359 lone 7 100 - 7 - ~8318=1 HG3 PRO 109 - H GLN 359 lone 6 100 - 6 - HG3 PRO 109 - H GLN 59 lone 6 100 - 6 - QB ARG 48 - H GLN 359 lone 5 60 - 9 - 2.5/2001=5, 1992=2 QB ARG 48 - H GLN 59 lone 5 60 - 8 - 2.5/2001=4, 1992=2 QE MET 83 - H GLN 359 lone 4 83 - 5 - QE MET 83 - H GLN 59 lone 4 83 - 5 - HB2 LEU 86 - H GLN 359 lone 3 97 - 3 - HB2 LEU 86 - H GLN 59 lone 3 97 - 3 - HG3 ARG 123 - H GLN 359 lone 2 100 - 2 - HG3 ARG 123 - H GLN 59 lone 2 100 - 2 - HG2 ARG 78 - H GLN 359 lone 2 92 - 2 - HG2 ARG 78 - H GLN 59 lone 2 92 - 2 - HG3 ARG 103 - H GLN 359 lone 2 97 - 2 - HG3 ARG 103 - H GLN 59 lone 2 97 - 2 - HG2 ARG 70 - H GLN 359 lone 2 98 - 2 - HG2 ARG 70 - H GLN 59 lone 2 98 - 2 - HB2 ARG 108 - H GLN 359 lone 1 97 - 1 - HB2 ARG 108 - H GLN 59 lone 1 97 - 1 - ?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 = 0.96: HG LEU 62 + H GLN 359 OK 68 99 - 69 - 2.1/8308=15, ~2196=10...(20) HG LEU 62 + H GLN 59 OK 68 99 - 68 - 2.1/8308=15, ~2196=10...(20) QB ALA 115 + H GLN 359 OK 37 99 - 37 - 4.6/840=9, 1691=4...(12) QB ALA 115 + H GLN 59 OK 36 99 - 36 - 4.6/840=9, 1691=4...(12) HB3 LEU 45 - H GLN 359 lone 9 98 - 9 - 1.8/838=2 HB3 LEU 45 - H GLN 59 lone 9 98 - 9 - 1.8/838=2 ?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 65 99 - 65 - 1625/3.6=11, 8257/4.0=10...(24) QB ALA 116 + H GLN 59 OK 62 99 - 63 - 1625/3.6=11, 8257/4.0=10...(22) HB2 LEU 73 + H GLN 359 OK 25 90 - 27 - 2132/4.0=3, 2138/4.0=3...(13) HB2 LEU 73 + H GLN 59 OK 23 90 - 26 - 2132/4.0=3, 2138/4.0=2...(13) ?HB3 LEU 73 + H GLN 59 OK 12 93 - 13 - 2197/2.9=2, 2206/5.0=2...(5) ?HB3 LEU 73 + H GLN 359 OK 11 93 - 12 - 2197/3.0=2, 2205/5.0=2...(4) Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.05 A): 6 out of 10 assignments used, quality = 0.69: QG2 VAL 119 + H GLN 359 OK 24 99 - 24 - 2140/4.0=8, 2131/4.0=8 QG2 VAL 119 + H GLN 59 OK 23 99 - 24 - 2140/4.0=8, 2131/4.0=8 QD2 LEU 68 + H GLN 359 OK 19 99 - 19 - 8258/4.0=6, 2131/4.0=6 QD2 LEU 68 + H GLN 59 OK 18 99 - 18 - 8258/4.0=6, 2131/4.0=6 ?HB3 LEU 73 + H GLN 359 OK 11 100 - 11 - 8258/4.0=3, 2131/4.0=2 ?HB3 LEU 73 + H GLN 59 OK 10 100 - 10 - 8258/4.0=3, 2131/4.0=2 HG LEU 65 - H GLN 359 lone 8 100 - 8 - 2140/4.0=1, 2131/4.0=1 HG LEU 65 - H GLN 59 lone 8 100 - 8 - 2140/4.0=1, 2131/4.0=1 QD2 LEU 87 - H GLN 359 lone 6 73 - 8 - 8225/4.0=3 QD2 LEU 87 - H GLN 59 lone 6 73 - 8 - 8225/4.0=3 Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 62 + H GLN 359 OK 83 98 - 85 - 2196/3.0=17, 8308=16...(32) QD1 LEU 62 + H GLN 59 OK 83 98 - 84 - 2196/2.9=17, 8308=16...(31) ?HB3 LEU 73 - H GLN 359 OK 18 69 - 26 - 2207/5.0=5, 2208/5.0=5...(5) ?HB3 LEU 73 - H GLN 59 OK 18 69 - 25 - 2207/5.0=5, 2208/5.0=5...(5) Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 8 out of 20 assignments used, quality = 0.80: HD3 PRO 58 + HE21 GLN 359 OK 25 65 - 39 - 1.8/846=9, 3.7/845=5...(13) HA LEU 62 + HE21 GLN 359 OK 25 99 - 25 - 4.0/852=9, 4.0/853=8...(5) HD3 PRO 58 + HE21 GLN 59 OK 23 65 - 36 - 1.8/846=8, 3.0/848=4...(12) HA LEU 62 + HE21 GLN 59 OK 21 99 - 21 - 4.0/852=8, 4.0/853=7...(4) HA3 GLY 94 + HE21 GLN 59 OK 13 100 - 13 - 2.9/431=2, 3307=2...(6) HA3 GLY 94 + HE21 GLN 359 OK 12 100 - 12 - 2.9/431=2, 3307=2...(6) HA GLU 113 + HE21 GLN 359 OK 12 97 - 12 - 866/1.7=2, 3837/852=1...(4) HA GLU 113 + HE21 GLN 59 OK 10 97 - 11 - 866/1.7=1, 3837/852=1, 3.9/829=1 HD3 PRO 112 - HE21 GLN 359 lone 7 87 - 9 - 866/1.7=1, 3.0/848=1 HA VAL 104 - HE21 GLN 359 lone 6 98 - 6 - 3588/3.5=2, 3571/1.7=1 HA VAL 104 - HE21 GLN 59 lone 6 98 - 6 - 3588/3.5=2, 3571/1.7=1 HD3 PRO 112 - HE21 GLN 59 lone 6 87 - 7 - 866/1.7=1, 3.0/848=1 HA ARG 66 - HE21 GLN 359 lone 4 96 - 4 - HA ARG 66 - HE21 GLN 59 lone 4 96 - 4 - HA LYS 80 - HE21 GLN 359 lone 2 100 - 2 - HA LYS 80 - HE21 GLN 59 lone 2 100 - 2 - HA LEU 45 - HE21 GLN 359 lone 2 71 - 2 - HA LEU 45 - HE21 GLN 59 lone 1 71 - 2 - HA LEU 84 - HE21 GLN 359 lone 1 71 - 2 - HA LEU 84 - HE21 GLN 59 lone 1 71 - 1 - Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 3 out of 22 assignments used, quality = 0.95: HA GLN 59 + HE21 GLN 59 OK 71 97 - 73 - 5.5=48, 129/3.5=17...(10) HA GLN 59 + HE21 GLN 359 OK 69 97 - 71 - 129/3.5=11, 1316/3.5=10...(21) HA ALA 116 + HE21 GLN 359 OK 41 81 - 51 - 2.1/850=12, ~856=8...(14) HA ALA 116 - HE21 GLN 59 OK 30 81 - 37 - 2.1/1658=11, ~856=7...(9) HA ALA 115 - HE21 GLN 359 OK 15 98 - 15 - 3.6/165=5, ~1687=3...(5) HA LEU 89 - HE21 GLN 359 OK 14 97 - 14 - 3192/1.7=2, 3.0/165=2...(4) HA ALA 115 - HE21 GLN 59 OK 13 98 - 13 - 3.6/165=4, ~1687=3...(4) HA GLN 91 - HE21 GLN 359 OK 10 73 - 14 - 3.6/426=3, 1860=2...(4) HA LEU 89 - HE21 GLN 59 poor 10 97 - 10 - 3192/1.7=2, 3.0/165=1, ~167=1 HA GLN 91 - HE21 GLN 59 poor 9 73 - 13 - 3.6/426=3, 1860=2...(4) HA GLN 105 - HE21 GLN 359 poor 7 63 - 10 - 130/3.9=1, 2203/3.5=1...(6) HA GLN 82 - HE21 GLN 359 lone 5 99 - 5 - HA GLN 105 - HE21 GLN 59 lone 4 63 - 7 - 130/3.9=1, 2203/3.5=1 HA GLN 82 - HE21 GLN 59 lone 4 99 - 4 - QA GLY 106 - HE21 GLN 359 lone 4 99 - 4 - QA GLY 106 - HE21 GLN 59 lone 3 99 - 3 - QA GLY 127 - HE21 GLN 359 lone 3 78 - 3 - QA GLY 127 - HE21 GLN 59 lone 2 78 - 3 - HA LEU 65 - HE21 GLN 359 lone 1 63 - 2 - QD PRO 38 - HE21 GLN 359 lone 1 87 - 1 - QD PRO 38 - HE21 GLN 59 lone 1 87 - 1 - HA LEU 65 - HE21 GLN 59 lone 1 63 - 2 - Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 5 out of 18 assignments used, quality = 0.75: HA2 GLY 57 + HE21 GLN 359 OK 33 97 - 34 - 3.7/846=8, ~399=7...(9) HA2 GLY 57 + HE21 GLN 59 OK 28 97 - 30 - 3.7/846=8, ~399=6...(7) HA ALA 117 + HE21 GLN 359 OK 20 78 - 25 - 5.0/1658=8, 868/1.7=6...(5) HA GLU 60 + HE21 GLN 359 OK 19 100 - 20 - ~2220=5, ~2224=4...(5) HA ALA 117 + HE21 GLN 59 OK 19 78 - 24 - 5.0/1658=8, 868/1.7=5...(5) HA GLU 60 - HE21 GLN 59 lone 9 100 - 9 - 831/6.9=2, 868/1.7=2, 134/3.9=2 HA LEU 118 - HE21 GLN 359 poor 7 65 - 11 - 4.4/849=4, ~855=3, 3.8/851=3 HA GLU 67 - HE21 GLN 359 lone 7 99 - 7 - 4.8/846=1, 868/1.7=1, 3.6/165=1 HA GLU 67 - HE21 GLN 59 lone 6 99 - 6 - HA LEU 118 - HE21 GLN 59 lone 6 65 - 8 - 4.4/849=3, ~855=2, 3.8/851=2 HA3 GLY 39 - HE21 GLN 359 lone 3 99 - 3 - HA GLU 53 - HE21 GLN 359 lone 3 93 - 3 - HA GLU 53 - HE21 GLN 59 lone 3 93 - 3 - HA3 GLY 39 - HE21 GLN 59 lone 2 99 - 2 - HA LEU 86 - HE21 GLN 359 lone 1 60 - 2 - HA LEU 86 - HE21 GLN 59 lone 1 60 - 2 - HA GLU 76 - HE21 GLN 359 lone 1 68 - 1 - HA GLU 76 - HE21 GLN 59 lone 1 68 - 1 - Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 2 out of 14 assignments used, quality = 0.69: HD2 PRO 58 + HE21 GLN 359 OK 46 100 - 47 - 1.8/843=6, 3.7/845=6...(14) HD2 PRO 58 + HE21 GLN 59 OK 42 100 - 42 - 1.8/843=6, 3.7/845=5...(14) HA TYR 52 - HE21 GLN 359 lone 9 100 - 9 - 2.5/847=5, 832/6.9=1 HA TYR 52 - HE21 GLN 59 lone 8 100 - 8 - 2.5/847=5 HA GLU 114 - HE21 GLN 359 lone 8 98 - 8 - 832/6.9=2, 4.8/843=2 HA ALA 63 - HE21 GLN 359 lone 8 100 - 8 - ~896=4, 2.1/849=2 HA GLN 64 - HE21 GLN 359 poor 8 73 - 10 - 3.6/3628=5, 4.8/849=1 HA LEU 68 - HE21 GLN 359 poor 7 60 - 12 - ~855=2, 3.0/849=1...(5) HA GLU 114 - HE21 GLN 59 lone 7 98 - 7 - 832/6.9=2, 4.8/843=2 HA GLN 64 - HE21 GLN 59 lone 7 73 - 9 - 3.6/3628=5 HA LEU 68 - HE21 GLN 59 lone 6 60 - 10 - ~855=2, 4.0/2533=1...(4) HA ALA 63 - HE21 GLN 59 lone 3 100 - 3 - HA GLU 85 - HE21 GLN 359 lone 2 76 - 3 - HA GLU 85 - HE21 GLN 59 lone 2 76 - 2 - 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: HD3 ARG 78 - HE21 GLN 59 lone 10 99 - 10 - ~855=4, 3.9/849=3 HD3 ARG 78 - HE21 GLN 359 lone 9 99 - 9 - ~855=4, 3.9/849=3 QB TYR 52 - HE21 GLN 359 lone 5 83 - 6 - 2.5/846=2 QB TYR 52 - HE21 GLN 59 lone 5 83 - 5 - 2.5/846=2 QB PRO 40 - HE21 GLN 359 lone 1 63 - 2 - HB3 TRP 72 - HE21 GLN 359 lone 1 100 - 1 - HB3 TRP 72 - HE21 GLN 59 lone 1 100 - 1 - QB PRO 40 - HE21 GLN 59 lone 1 63 - 2 - HB2 ASP 37 - HE21 GLN 359 lone 1 63 - 1 - HB2 ASP 37 - HE21 GLN 59 lone 1 63 - 1 - Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 4 out of 30 assignments used, quality = 0.89: QB GLN 59 + HE21 GLN 59 OK 63 63 - 100 - 3.9=100 QB GLN 59 + HE21 GLN 359 OK 42 63 - 67 - 2.5/829=10, 2.5/2218=8...(23) HB3 PRO 58 + HE21 GLN 359 OK 30 99 - 31 - 3.0/846=6, 8254/1.7=5...(12) HB3 PRO 58 + HE21 GLN 59 OK 28 99 - 28 - 8254/1.7=5, 3.0/846=5...(11) HB2 PRO 112 - HE21 GLN 359 poor 9 90 - 10 - 3792/852=1, 854/1.7=1 HG3 PRO 97 - HE21 GLN 359 lone 8 87 - 9 - 2.3/3428=2, ~866=1...(4) HG3 PRO 97 - HE21 GLN 59 lone 8 87 - 9 - 2.3/3428=2, ~866=1...(4) HB2 PRO 112 - HE21 GLN 59 lone 7 90 - 8 - 3792/852=1, 854/1.7=1 QB GLN 105 - HE21 GLN 359 lone 7 95 - 7 - HB2 GLN 101 - HE21 GLN 359 lone 6 71 - 9 - 3.0/3523=1, 3.0/4103=1...(4) HB2 GLN 101 - HE21 GLN 59 lone 6 71 - 9 - 3.0/3523=1, 4.0/165=1...(4) HG3 GLN 101 - HE21 GLN 359 lone 5 60 - 8 - 1.8/4107=1, 4103=1, 3.9/3523=1 HG3 GLN 101 - HE21 GLN 59 lone 5 60 - 8 - 1.8/4107=1, 4103=1, 3.9/3523=1 QB GLN 105 - HE21 GLN 59 lone 4 95 - 4 - HG3 PRO 98 - HE21 GLN 359 lone 4 83 - 5 - ~3443=1 HG3 PRO 98 - HE21 GLN 59 lone 4 83 - 4 - ~3443=1 HG3 PRO 40 - HE21 GLN 359 lone 1 60 - 2 - QG PRO 126 - HE21 GLN 359 lone 1 93 - 1 - QG PRO 126 - HE21 GLN 59 lone 1 93 - 1 - HG3 PRO 40 - HE21 GLN 59 lone 1 60 - 2 - HG2 PRO 109 - HE21 GLN 359 lone 1 73 - 1 - HB3 PRO 38 - HE21 GLN 359 lone 1 100 - 1 - HB3 PRO 38 - HE21 GLN 59 lone 1 100 - 1 - HG2 PRO 109 - HE21 GLN 59 lone 1 73 - 1 - QB PRO 75 - HE21 GLN 359 lone 1 99 - 1 - QB PRO 75 - HE21 GLN 59 lone 1 99 - 1 - HB2 GLU 125 - HE21 GLN 359 lone 1 76 - 1 - HB2 GLU 125 - HE21 GLN 59 lone 1 76 - 1 - HB2 GLU 41 - HE21 GLN 359 lone 0 57 - 0 - HB2 GLU 41 - HE21 GLN 59 lone 0 57 - 0 - Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 6 out of 16 assignments used, quality = 0.74: HB2 LEU 96 + HE21 GLN 359 OK 32 98 - 32 - 1.8/851=6, 3364=4...(13) HB2 LEU 96 + HE21 GLN 59 OK 31 98 - 32 - 1.8/851=6, 3364=3...(13) QB ALA 117 + HE21 GLN 359 OK 17 95 - 18 - 4.6/1658=7, ~868=5, 2.1/845=4 QB ALA 117 + HE21 GLN 59 OK 16 95 - 17 - 4.6/1658=6, ~868=5, 2.1/845=3 HB3 ARG 78 + HE21 GLN 59 OK 12 99 - 12 - 3.9/847=6, ~855=3, 4.7/324=3 HB3 ARG 78 + HE21 GLN 359 OK 12 99 - 12 - 3.9/847=6, ~855=3, 4.7/324=2 QB ALA 63 - HE21 GLN 359 lone 6 93 - 6 - ~896=3, 2.1/846=1 HB3 LEU 68 - HE21 GLN 359 lone 5 83 - 6 - ~2509=1, 3.1/2533=1, 3.0/846=1 HB3 LEU 68 - HE21 GLN 59 lone 4 83 - 5 - ~2509=1, 3.1/2533=1 QB ALA 63 - HE21 GLN 59 lone 2 93 - 3 - HG3 ARG 70 - HE21 GLN 359 lone 1 99 - 1 - QG ARG 108 - HE21 GLN 359 lone 1 99 - 1 - QG ARG 108 - HE21 GLN 59 lone 1 99 - 1 - HG3 ARG 70 - HE21 GLN 59 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): 6 out of 10 assignments used, quality = 0.87: QB ALA 116 + HE21 GLN 359 OK 49 99 - 49 - 1658=10, 856/1.7=9...(17) QB ALA 116 + HE21 GLN 59 OK 43 99 - 44 - 1658=10, 856/1.7=8...(15) HB2 LEU 73 + HE21 GLN 359 OK 29 100 - 28 - 856/1.7=6, 2205/3.5=4...(10) HB2 LEU 73 + HE21 GLN 59 OK 21 100 - 21 - 856/1.7=4, 2206/3.5=3...(8) ?HB3 LEU 73 + HE21 GLN 59 OK 11 92 - 12 - 856/1.7=3, 2206/3.5=3...(4) ?HB3 LEU 73 + HE21 GLN 359 OK 10 92 - 11 - 856/1.7=3, 2205/3.5=2...(4) QG2 THR 56 - HE21 GLN 59 lone 5 63 - 8 - ~868=1, 856/1.7=1...(4) QG2 THR 56 - HE21 GLN 359 lone 5 63 - 8 - ~868=2, 856/1.7=1, 2205/3.5=1 HG3 GLN 91 - HE21 GLN 59 lone 3 73 - 5 - 3.6/1860=2 HG3 GLN 91 - HE21 GLN 359 lone 3 73 - 5 - 3.6/1860=2 Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 7 out of 18 assignments used, quality = 0.78: HB3 LEU 96 + HE21 GLN 359 OK 32 87 - 37 - 1.8/849=10, 3362/1.7=3...(12) HB3 LEU 96 + HE21 GLN 59 OK 32 87 - 36 - 1.8/849=10, 3.1/3355=3...(12) QG2 ILE 100 + HE21 GLN 359 OK 15 100 - 15 - 1673/1.7=3, 1675=3...(4) QD2 LEU 118 + HE21 GLN 359 OK 15 95 - 16 - 3914/1.7=3, ~855=3...(6) QG2 ILE 100 + HE21 GLN 59 OK 15 100 - 15 - 1673/1.7=3, 1675=3...(4) QD2 LEU 118 + HE21 GLN 59 OK 11 95 - 11 - 3914/1.7=2, ~855=2...(4) QG1 VAL 88 + HE21 GLN 359 OK 10 100 - 10 - 2760/1.7=2, 4.1/165=2 QG1 VAL 88 - HE21 GLN 59 lone 10 100 - 10 - 2760/1.7=2, 4.1/165=1 QD1 ILE 100 - HE21 GLN 359 lone 8 78 - 10 - 3487/1.7=2, 3.0/1675=2, ~1673=2 QD1 ILE 100 - HE21 GLN 59 lone 8 78 - 10 - 3487/1.7=2, 3.0/1675=2, ~1673=2 QG1 VAL 77 - HE21 GLN 359 lone 4 100 - 4 - QG1 VAL 77 - HE21 GLN 59 lone 4 100 - 4 - QG2 VAL 77 - HE21 GLN 359 lone 3 90 - 4 - QG2 VAL 77 - HE21 GLN 59 lone 3 90 - 4 - QD2 LEU 86 - HE21 GLN 359 lone 3 96 - 3 - QD2 LEU 86 - HE21 GLN 59 lone 3 96 - 3 - ?HB3 LEU 73 - HE21 GLN 359 lone 2 100 - 2 - ?HB3 LEU 73 - HE21 GLN 59 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 359 OK 62 90 - 68 - 857/1.7=15, 2.1/853=13...(19) QD1 LEU 62 + HE21 GLN 59 OK 56 90 - 62 - 857/1.7=14, 2.1/853=11...(16) ?HB3 LEU 73 + HE21 GLN 359 OK 18 70 - 25 - 2207/3.5=6, 2208/3.5=6...(5) ?HB3 LEU 73 + HE21 GLN 59 OK 17 70 - 24 - 2207/3.5=6, 2208/3.5=6...(6) Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 4 out of 8 assignments used, quality = 0.94: QD2 LEU 62 + HE21 GLN 359 OK 70 99 - 71 - 2.1/852=16, ~857=14...(16) QD2 LEU 62 + HE21 GLN 59 OK 60 99 - 60 - 2.1/852=15, ~857=12...(13) QD1 LEU 73 + HE21 GLN 359 OK 34 100 - 34 - 3.1/850=7, ~856=5...(11) QD1 LEU 73 + HE21 GLN 59 OK 22 100 - 22 - 3.1/850=5, 3.1/852=4...(7) HB3 ARG 44 - HE21 GLN 359 lone 3 90 - 3 - HB3 ARG 44 - HE21 GLN 59 lone 3 90 - 3 - ?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 - 3.9=100 QB GLN 59 + HE22 GLN 359 OK 73 93 - 78 - 132/3.5=12, 2200/3.5=11...(23) HB3 PRO 58 - HE22 GLN 359 OK 30 81 - 38 - 8254=6, 4.0/164=6...(11) HB3 PRO 58 - HE22 GLN 59 OK 29 81 - 35 - 4.0/164=6, 8254=6...(11) HB2 PRO 112 - HE22 GLN 359 OK 17 100 - 17 - 3792/857=2, 8265/2301=2...(8) HB2 PRO 112 - HE22 GLN 59 OK 15 100 - 15 - 8265/2301=2, 8264/2308=2...(7) HG3 PRO 97 - HE22 GLN 359 OK 13 100 - 12 - 2.3/866=2, ~3428=2...(5) HG3 PRO 97 - HE22 GLN 59 OK 12 100 - 12 - 2.3/866=2, ~3428=2...(5) QB GLN 105 - HE22 GLN 359 OK 11 100 - 11 - 2.5/867=1, 848/1.7=1, ~2220=1 HB2 LEU 118 - HE22 GLN 359 OK 11 71 - 15 - 1.8/855=4, 3.1/3914=2...(5) HB2 LEU 118 - HE22 GLN 59 poor 7 71 - 10 - 1.8/855=3, 3.1/3914=1...(5) QB GLN 105 - HE22 GLN 59 lone 7 100 - 7 - HG3 PRO 98 - HE22 GLN 359 lone 6 99 - 6 - 2.3/3443=2 HG3 PRO 98 - HE22 GLN 59 lone 6 99 - 6 - 2.3/3443=2 HB2 GLU 60 - HE22 GLN 359 poor 6 57 - 10 - 3.0/868=4, ~845=2 QB GLU 114 - HE22 GLN 359 lone 6 87 - 7 - QB GLU 114 - HE22 GLN 59 lone 5 87 - 6 - QB GLU 67 - HE22 GLN 359 lone 4 68 - 6 - 2.5/868=1 HB2 GLU 60 - HE22 GLN 59 lone 4 57 - 7 - 3.0/868=2, 2202/3.5=1...(4) QB GLU 67 - HE22 GLN 59 lone 4 68 - 6 - 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 - HG3 PRO 40 - HE22 GLN 59 lone 3 92 - 3 - QB PRO 75 - HE22 GLN 359 lone 2 99 - 2 - QB PRO 75 - HE22 GLN 59 lone 2 99 - 2 - QB GLU 85 - HE22 GLN 359 lone 1 65 - 2 - QB GLU 85 - HE22 GLN 59 lone 1 65 - 2 - HB3 PRO 38 - HE22 GLN 359 lone 1 90 - 1 - HB3 PRO 38 - HE22 GLN 59 lone 1 90 - 1 - QG PRO 126 - HE22 GLN 359 lone 1 63 - 2 - QG PRO 126 - HE22 GLN 59 lone 1 63 - 2 - Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 0 out of 14 assignments used, low quality = 0.37: QB ALA 117 - HE22 GLN 359 OK 12 63 - 19 - 4.6/856=7, 2.1/868=7, ~845=3 HG3 ARG 78 - HE22 GLN 59 OK 11 92 - 12 - ~847=6, 4.9/325=3, ~849=2 QB ALA 117 - HE22 GLN 59 OK 11 63 - 17 - 2.1/868=7, 4.6/856=6, ~845=3 HG3 ARG 78 - HE22 GLN 359 OK 10 92 - 11 - ~847=5, 4.9/325=3, ~849=2 HB3 LEU 118 - HE22 GLN 359 poor 8 63 - 13 - 3.1/3914=2, ~851=2...(5) HB3 LEU 68 - HE22 GLN 359 lone 6 81 - 7 - 3.1/2509=2 HB3 LEU 118 - HE22 GLN 59 lone 5 63 - 8 - 3.1/3914=2, 3.1/3919=1...(4) HB3 LEU 68 - HE22 GLN 59 lone 5 81 - 6 - 3.1/2509=2 HB3 LYS 80 - HE22 GLN 359 lone 2 100 - 2 - HB3 LYS 80 - HE22 GLN 59 lone 2 100 - 2 - HB2 ARG 44 - HE22 GLN 359 lone 2 99 - 2 - HB2 ARG 44 - HE22 GLN 59 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): 6 out of 10 assignments used, quality = 0.89: QB ALA 116 + HE22 GLN 359 OK 52 99 - 53 - 850/1.7=10, 1656=9...(17) QB ALA 116 + HE22 GLN 59 OK 47 99 - 48 - 850/1.7=9, 1656=8...(15) HB2 LEU 73 + HE22 GLN 359 OK 31 100 - 31 - 850/1.7=6, 2205/3.5=4...(10) HB2 LEU 73 + HE22 GLN 59 OK 23 100 - 23 - 850/1.7=5, 2206/3.5=3...(8) ?HB3 LEU 73 + HE22 GLN 59 OK 12 92 - 13 - 850/1.7=3, 2206/3.5=3...(4) ?HB3 LEU 73 + HE22 GLN 359 OK 11 92 - 12 - 850/1.7=3, 2205/3.5=2...(4) QG2 THR 56 - HE22 GLN 359 poor 8 63 - 13 - 4.3/399=4, 3.2/868=3...(5) QG2 THR 56 - HE22 GLN 59 poor 8 63 - 12 - 4.3/399=4, 3.2/868=2...(6) HG3 GLN 91 - HE22 GLN 359 lone 4 73 - 5 - HG3 GLN 91 - HE22 GLN 59 lone 4 73 - 5 - Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 4 out of 4 assignments used, quality = 0.92: QD1 LEU 62 + HE22 GLN 359 OK 69 100 - 69 - 852/1.7=14, ~853=9...(18) QD1 LEU 62 + HE22 GLN 59 OK 63 100 - 63 - 852/1.7=12, 2196/5.5=9...(17) ?HB3 LEU 73 + HE22 GLN 359 OK 16 69 - 23 - 852/1.7=5, 2207/3.5=5...(5) ?HB3 LEU 73 + HE22 GLN 59 OK 15 69 - 22 - 852/1.7=5, 2207/3.5=5...(5) Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 26 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 - 100 - 3.6=100 HA GLN 59 - H GLU 360 OK 36 97 - 38 - 2210=9, 2.5/2212=9...(9) HA GLN 105 - H GLU 60 OK 14 99 - 14 - 3602=3, 2.5/3603=2...(4) HA GLN 105 - H GLU 360 OK 13 99 - 13 - 3602=3, 2.5/3603=2...(5) QA GLY 106 - H GLU 60 lone 8 92 - 8 - 2.6/509=2, 2.5/493=1...(4) QA GLY 106 - H GLU 360 lone 7 92 - 8 - 2.6/509=2, 2.5/493=1...(4) HA PRO 112 - H GLU 60 lone 7 95 - 8 - HA GLN 91 - H GLU 60 lone 7 100 - 7 - 1861/4.6=1 HA PRO 112 - H GLU 360 lone 7 95 - 7 - HA GLN 91 - H GLU 360 lone 6 100 - 6 - 1861/4.5=1 HA GLN 71 - H GLU 60 lone 4 96 - 4 - HA GLN 71 - H GLU 360 lone 3 96 - 4 - ~2481=1 HA GLN 82 - H GLU 60 lone 3 93 - 4 - HA GLN 82 - H GLU 360 lone 3 93 - 3 - QA GLY 127 - H GLU 60 lone 2 100 - 2 - HA PHE 92 - H GLU 60 lone 2 68 - 3 - 3.6/171=1 HA PHE 92 - H GLU 360 lone 2 68 - 3 - 3.6/171=1 QA GLY 127 - H GLU 360 lone 2 100 - 2 - QA GLY 121 - H GLU 60 lone 2 97 - 2 - QA GLY 121 - H GLU 360 lone 2 97 - 2 - HA ARG 46 - H GLU 60 lone 2 93 - 2 - HA ARG 46 - H GLU 360 lone 1 93 - 2 - HB3 SER 111 - H GLU 60 lone 1 65 - 1 - HB3 SER 111 - H GLU 360 lone 1 65 - 1 - HB3 SER 79 - H GLU 60 lone 0 57 - 0 - HB3 SER 79 - H GLU 360 lone 0 57 - 0 - Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 4 out of 28 assignments used, quality = 0.62: HD3 PRO 58 + H GLU 360 OK 25 99 - 26 - 4.8/398=8, 834/4.6=6...(7) HD3 PRO 58 + H GLU 60 OK 21 99 - 22 - 4.8/398=8, 834/4.6=3...(6) HA GLU 54 + H GLU 360 OK 20 99 - 20 - 4.5/864=7, ~8132=2...(6) HA GLU 54 + H GLU 60 OK 20 99 - 20 - 4.5/864=7, ~8132=2...(6) HD2 PRO 97 - H GLU 360 lone 9 100 - 9 - 4.7/3359=2, 834/4.6=2, 4.7/863=2 HD2 PRO 97 - H GLU 60 lone 8 100 - 8 - 4.7/3359=2, 4.7/863=1, 834/4.6=1 HD2 PRO 40 - H GLU 360 lone 8 78 - 10 - 3.7/1533=2, 1.8/1559=1 HD2 PRO 40 - H GLU 60 lone 8 78 - 10 - 3.7/1533=2, 1.8/1559=1 HD3 PRO 98 - H GLU 360 lone 7 96 - 8 - HA VAL 104 - H GLU 60 poor 7 68 - 11 - 2.3/3581=2, 3575=1...(5) HD3 PRO 98 - H GLU 60 lone 7 96 - 7 - HD3 PRO 112 - H GLU 60 lone 7 89 - 8 - 834/4.6=2, 3.6/858=1 HA VAL 104 - H GLU 360 lone 7 68 - 10 - 2.3/3581=2, 3575=1...(4) HA ARG 48 - H GLU 360 lone 7 97 - 7 - 2001/4.6=4 HD3 PRO 112 - H GLU 360 lone 6 89 - 7 - 834/4.6=2, 3.6/858=1 HA ARG 48 - H GLU 60 lone 6 97 - 6 - 2001/4.6=4 HD2 PRO 126 - H GLU 360 lone 5 100 - 5 - 3.0/4085=1, 834/4.6=1 HD2 PRO 126 - H GLU 60 lone 4 100 - 4 - 3.0/4085=1 HA GLU 113 - H GLU 60 lone 4 71 - 6 - 834/4.6=2 HA GLU 81 - H GLU 360 lone 4 97 - 4 - 3.6/340=1 HA GLU 81 - H GLU 60 lone 4 97 - 4 - 3.6/340=1 HA GLU 113 - H GLU 360 lone 4 71 - 6 - 834/4.6=2 HA ARG 66 - H GLU 60 lone 4 76 - 5 - 4.7/2250=1 HA ARG 66 - H GLU 360 lone 4 76 - 5 - 4.7/861=1 HA2 GLY 110 - H GLU 360 lone 3 100 - 3 - HA2 GLY 110 - H GLU 60 lone 3 100 - 3 - QA GLY 128 - H GLU 60 lone 1 92 - 1 - QA GLY 128 - H GLU 360 lone 1 92 - 1 - Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 4 out of 20 assignments used, quality = 0.84: HG2 GLU 60 + H GLU 60 OK 48 73 - 66 - 5.1=32, 3.0/2251=12...(12) HG3 GLU 60 + H GLU 60 OK 41 63 - 65 - 5.1=32, 1.8/2245=13...(13) HG2 GLU 60 + H GLU 360 OK 30 73 - 41 - 1.8/2239=7, 2245=7...(13) HG3 GLU 60 + H GLU 360 OK 24 63 - 39 - 1.8/2245=8, 3.0/2251=7...(13) HB2 PRO 58 - H GLU 360 lone 9 97 - 10 - 890/4.5=2, 3.0/859=2, 2172/4.6=2 HG2 GLU 67 - H GLU 360 lone 8 99 - 8 - 2.5/861=1, 1363/3.0=1 HG2 GLU 67 - H GLU 60 lone 8 99 - 8 - 2.5/861=1, 1363/3.0=1 QG GLN 105 - H GLU 360 lone 8 87 - 9 - 3605=2, 2.1/3603=2, 3.4/3602=1 QG GLN 105 - H GLU 60 lone 8 87 - 9 - 3605=2, 2.1/3603=2, 3.4/3602=1 HB2 PRO 58 - H GLU 60 lone 8 97 - 8 - 890/4.6=2, 3.0/859=2 HG2 GLN 101 - H GLU 360 lone 4 99 - 4 - HG2 GLN 101 - H GLU 60 lone 4 99 - 4 - HB2 PRO 98 - H GLU 360 lone 4 89 - 4 - HB2 PRO 98 - H GLU 60 lone 4 89 - 4 - HG2 GLU 76 - H GLU 360 lone 3 100 - 3 - HG2 GLU 76 - H GLU 60 lone 3 100 - 3 - HG2 GLU 114 - H GLU 360 lone 2 99 - 2 - HG2 GLU 114 - H GLU 60 lone 2 99 - 2 - HG2 GLU 85 - H GLU 60 lone 2 99 - 2 - HG2 GLU 85 - H GLU 360 lone 2 99 - 1 - Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 4 out of 32 assignments used, quality = 0.91: HB2 GLU 60 + H GLU 60 OK 62 98 - 63 - 4.0=38, 1.8/862=12...(11) QB GLN 59 + H GLU 60 OK 51 99 - 51 - 4.0=39, 2.5/2220=7...(5) HB2 GLU 60 + H GLU 360 OK 35 98 - 36 - 1.8/862=7, 2250=6...(12) QB GLN 59 + H GLU 360 OK 26 99 - 26 - 2212=7, 130/3.6=4...(7) QB GLU 67 - H GLU 60 lone 9 100 - 9 - 2250=1 QB GLU 67 - H GLU 360 lone 9 100 - 9 - 2250=1 QB GLN 105 - H GLU 60 lone 6 78 - 7 - 3603=1, 2.5/3602=1 QB GLN 105 - H GLU 360 lone 6 78 - 7 - 3603=1, 2.5/3602=1, 2.1/3605=1 HB2 PRO 112 - H GLU 60 lone 3 85 - 4 - HB3 GLN 64 - H GLU 360 lone 3 73 - 4 - QB GLU 114 - H GLU 60 lone 3 100 - 3 - HB2 PRO 112 - H GLU 360 lone 3 85 - 4 - QB GLU 114 - H GLU 360 lone 3 100 - 3 - HB3 GLN 64 - H GLU 60 lone 3 73 - 4 - HG3 PRO 98 - H GLU 60 lone 3 92 - 3 - HG3 PRO 98 - H GLU 360 lone 3 92 - 3 - HG3 PRO 40 - H GLU 360 lone 2 99 - 2 - HG3 PRO 40 - H GLU 60 lone 2 99 - 2 - HG2 PRO 109 - H GLU 60 lone 2 97 - 2 - HG2 PRO 109 - H GLU 360 lone 2 97 - 2 - QB GLU 85 - H GLU 60 lone 2 99 - 2 - QB GLU 85 - H GLU 360 lone 1 99 - 1 - HB2 LEU 118 - H GLU 60 lone 1 100 - 1 - HB2 LEU 118 - H GLU 360 lone 1 100 - 1 - QB GLN 71 - H GLU 60 lone 1 73 - 2 - QB GLN 71 - H GLU 360 lone 1 73 - 2 - HG3 PRO 97 - H GLU 60 lone 1 89 - 1 - HG3 PRO 97 - H GLU 360 lone 1 89 - 1 - QG GLU 90 - H GLU 60 lone 1 76 - 1 - QG GLU 90 - H GLU 360 lone 0 76 - 1 - QB PRO 75 - H GLU 60 lone 0 63 - 1 - QB PRO 75 - H GLU 360 lone 0 63 - 1 - Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.12 A): 2 out of 32 assignments used, quality = 0.79: HB3 GLU 60 + H GLU 60 OK 66 97 - 69 - 4.0=46, 1.8/861=9...(13) HB3 GLU 60 + H GLU 360 OK 37 97 - 39 - 2251=9, 1.8/861=5...(15) HG LEU 93 - H GLU 60 lone 5 100 - 5 - 2.1/3295=2 HG LEU 93 - H GLU 360 lone 5 100 - 5 - 2.1/3295=1 QB ARG 70 - H GLU 360 lone 4 92 - 4 - QB ARG 70 - H GLU 60 lone 4 92 - 4 - QB GLU 76 - H GLU 360 lone 3 100 - 3 - QB GLU 76 - H GLU 60 lone 3 100 - 3 - HB2 GLU 53 - H GLU 360 lone 3 83 - 4 - HB3 PRO 98 - H GLU 360 lone 3 100 - 3 - HB2 GLU 53 - H GLU 60 lone 3 83 - 4 - HB3 PRO 98 - H GLU 60 lone 3 100 - 3 - QB GLU 54 - H GLU 360 lone 3 73 - 4 - 2.5/859=1 QB GLU 54 - H GLU 60 lone 3 73 - 4 - 2.5/859=1 HB2 PRO 109 - H GLU 60 lone 2 100 - 2 - HB2 PRO 109 - H GLU 360 lone 2 100 - 2 - HB VAL 104 - H GLU 360 lone 2 63 - 3 - HB VAL 104 - H GLU 60 lone 2 63 - 3 - QB ARG 123 - H GLU 360 lone 2 83 - 2 - 3.4/172=2 QB ARG 123 - H GLU 60 lone 2 83 - 2 - 3.4/172=1 HB3 PRO 126 - H GLU 360 lone 2 96 - 2 - QB GLN 82 - H GLU 60 lone 2 100 - 2 - HB3 PRO 126 - H GLU 60 lone 2 96 - 2 - QB GLN 82 - H GLU 360 lone 2 100 - 2 - HB2 GLU 81 - H GLU 60 lone 2 83 - 2 - HB2 GLU 81 - H GLU 360 lone 2 83 - 2 - QG PRO 75 - H GLU 360 lone 1 99 - 1 - QG PRO 75 - H GLU 60 lone 1 99 - 1 - HB2 ARG 103 - H GLU 60 lone 1 100 - 1 - HB2 ARG 103 - H GLU 360 lone 1 100 - 1 - HB2 GLU 113 - H GLU 60 lone 1 76 - 1 - HB2 GLU 113 - H GLU 360 lone 1 76 - 1 - Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 4 out of 16 assignments used, quality = 0.54: HB3 LEU 122 + H GLU 360 OK 21 95 - 22 - 2234/4.0=5, 2225/3.0=4...(6) HB3 LEU 122 + H GLU 60 OK 20 95 - 22 - 2234/4.0=5, 2225/3.0=4...(6) QB ALA 63 + H GLU 360 OK 15 99 - 16 - 2225/3.0=4, ~389=4...(4) QB ALA 63 + H GLU 60 OK 14 99 - 15 - 2225/3.0=4, ~389=4...(4) HG12 ILE 100 - H GLU 360 poor 8 81 - 10 - 2234/4.0=2, 2225/3.0=2...(4) HG12 ILE 100 - H GLU 60 poor 8 81 - 10 - 2234/4.0=2, 2225/3.0=2...(4) HB2 LEU 96 - H GLU 360 lone 6 96 - 7 - 3.1/3359=2, 3365/4.6=1 HB2 LEU 96 - H GLU 60 lone 6 96 - 6 - 3.1/3359=2, 3365/4.6=1 HG3 ARG 70 - H GLU 360 lone 4 63 - 7 - 2596/3.0=1, ~2593=1, ~2591=1 HG3 ARG 70 - H GLU 60 lone 4 63 - 7 - 2596/3.0=1, ~2593=1, ~2591=1 HB3 ARG 78 - H GLU 360 lone 3 63 - 4 - HB3 ARG 78 - H GLU 60 lone 2 63 - 4 - ?HB3 LEU 73 - H GLU 360 lone 1 55 - 2 - ?HB3 LEU 73 - H GLU 60 lone 1 55 - 2 - QG ARG 108 - H GLU 60 lone 1 63 - 1 - QG ARG 108 - H GLU 360 lone 1 63 - 1 - Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 4 out of 10 assignments used, quality = 0.54: QB ALA 55 + H GLU 360 OK 24 100 - 24 - 893/4.5=8, 1710/4.0=2...(10) QB ALA 55 + H GLU 60 OK 24 100 - 24 - 893/4.6=8, 1710/4.0=2...(10) QB ALA 102 + H GLU 360 OK 11 95 - 12 - 893/4.5=3, 2.1/1594=2, 2.9/171=1 QB ALA 102 + H GLU 60 OK 11 95 - 11 - 893/4.6=3, 2.1/1594=2, 2.9/171=1 QB ALA 115 - H GLU 360 poor 7 63 - 12 - 893/4.5=2, 3.7/959=2...(5) QB ALA 115 - H GLU 60 poor 7 63 - 11 - 893/4.6=2, 1691/4.6=2...(5) QB ALA 42 - H GLU 60 lone 3 97 - 3 - QB ALA 42 - H GLU 360 lone 3 97 - 3 - ?HB3 LEU 73 - H GLU 60 lone 1 72 - 2 - ?HB3 LEU 73 - H GLU 360 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 = 0.88: QG2 THR 56 + H GLU 360 OK 58 100 - 58 - 1776=19, 2233/4.0=10...(12) QG2 THR 56 + H GLU 60 OK 57 100 - 57 - 1776=19, 2233/4.0=9...(15) ?HB3 LEU 73 + H GLU 60 OK 21 90 - 23 - 2197/3.6=4, 2233/4.0=3...(8) ?HB3 LEU 73 + H GLU 360 OK 20 90 - 22 - 2233/4.0=3, 2197/3.6=3...(6) HB2 LEU 73 - H GLU 60 poor 10 71 - 13 - 2197/3.6=4, 2206/5.0=3 HG3 GLN 91 - H GLU 60 lone 7 100 - 7 - 2197/3.6=1 HB2 LEU 73 - H GLU 360 poor 7 71 - 10 - 2197/3.6=4 HG3 GLN 91 - H GLU 360 lone 7 100 - 7 - 2197/3.6=1 Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 12 out of 24 assignments used, quality = 0.93: HD3 PRO 58 + HE22 GLN 359 OK 37 95 - 39 - ~846=8, 4.8/399=6...(10) HD3 PRO 58 + HE22 GLN 59 OK 34 95 - 36 - ~846=7, 4.8/399=5...(9) HA LEU 62 + HE22 GLN 359 OK 26 81 - 33 - 4.0/857=11, 843/1.7=5...(7) HA LEU 62 + HE22 GLN 59 OK 23 81 - 29 - 4.0/857=10, 2.9/186=5...(6) HD2 PRO 97 + HE22 GLN 359 OK 22 90 - 24 - 3428/1.7=3, 3427=2...(11) HD2 PRO 97 + HE22 GLN 59 OK 21 90 - 23 - 3428/1.7=3, 3427=2...(10) HA GLU 113 + HE22 GLN 359 OK 15 100 - 15 - 843/1.7=2, 3837/857=2...(4) HA GLU 113 + HE22 GLN 59 OK 13 100 - 13 - 843/1.7=2, 3837/857=2...(4) HD3 PRO 112 + HE22 GLN 359 OK 13 100 - 13 - 3.0/854=2, 843/1.7=1...(5) HA3 GLY 94 + HE22 GLN 59 OK 12 93 - 13 - 843/1.7=3, 2.9/432=2...(6) HA3 GLY 94 + HE22 GLN 359 OK 12 93 - 12 - 843/1.7=2, 2.9/432=2...(6) HD3 PRO 112 + HE22 GLN 59 OK 11 100 - 11 - 3.0/854=1, 843/1.7=1, 3.6/867=1 HA VAL 104 - HE22 GLN 359 lone 9 100 - 9 - 3588/3.5=2, 843/1.7=1...(4) HA VAL 104 - HE22 GLN 59 lone 9 100 - 9 - 3588/3.5=2, 843/1.7=1...(4) HA ARG 66 - HE22 GLN 359 lone 6 100 - 6 - HA ARG 66 - HE22 GLN 59 lone 6 100 - 6 - HA LYS 80 - HE22 GLN 359 lone 3 96 - 3 - HA LYS 80 - HE22 GLN 59 lone 3 96 - 3 - HA GLU 54 - HE22 GLN 359 lone 2 60 - 4 - HA GLU 54 - HE22 GLN 59 lone 2 60 - 4 - HD2 PRO 126 - HE22 GLN 359 lone 2 83 - 2 - HD2 PRO 126 - HE22 GLN 59 lone 2 83 - 2 - HA2 GLY 110 - HE22 GLN 359 lone 2 89 - 2 - HA2 GLY 110 - HE22 GLN 59 lone 2 89 - 2 - Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 2 out of 24 assignments used, quality = 0.95: HA GLN 59 + HE22 GLN 59 OK 80 100 - 80 - 5.5=57, 129/3.5=19...(10) HA GLN 59 + HE22 GLN 359 OK 76 100 - 76 - 129/3.5=13, 1316/3.5=12...(21) HA GLN 91 - HE22 GLN 359 OK 16 97 - 16 - 1860/1.7=3, 3.0/1149=2...(5) HA GLN 91 - HE22 GLN 59 OK 15 97 - 15 - 1860/1.7=4, 3.0/1149=2...(5) HA ALA 115 - HE22 GLN 359 OK 14 76 - 19 - 2.1/1687=5, 3.6/167=5...(5) HA PRO 112 - HE22 GLN 359 OK 13 83 - 16 - 2.3/854=2, 3745/857=1...(6) HA ALA 115 - HE22 GLN 59 OK 13 76 - 17 - 2.1/1687=5, 3.6/965=4...(4) HA LEU 89 - HE22 GLN 359 OK 12 73 - 17 - 3.0/167=2, 3192=2...(8) HA GLN 105 - HE22 GLN 359 OK 12 93 - 13 - 2204/3.5=1, 2203/3.5=1...(5) HA PRO 112 - HE22 GLN 59 OK 12 83 - 14 - 2.3/854=1, 3745/857=1...(4) HA LEU 89 - HE22 GLN 59 poor 9 73 - 12 - 3.0/167=2, 3192=2...(5) HA GLN 105 - HE22 GLN 59 lone 8 93 - 9 - 2204/3.5=1, 130/3.9=1 HA GLN 82 - HE22 GLN 359 lone 6 99 - 6 - HA GLN 82 - HE22 GLN 59 lone 6 99 - 6 - QA GLY 106 - HE22 GLN 359 lone 5 99 - 5 - QA GLY 106 - HE22 GLN 59 lone 4 99 - 4 - QA GLY 127 - HE22 GLN 359 lone 4 99 - 4 - QA GLY 127 - HE22 GLN 59 lone 3 99 - 3 - QA GLY 121 - HE22 GLN 359 lone 2 89 - 3 - QA GLY 121 - HE22 GLN 59 lone 2 89 - 2 - HA ARG 46 - HE22 GLN 359 lone 2 81 - 2 - HA ARG 46 - HE22 GLN 59 lone 2 81 - 2 - HA GLN 71 - HE22 GLN 359 lone 2 85 - 2 - HA GLN 71 - HE22 GLN 59 lone 1 85 - 2 - Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 5 out of 12 assignments used, quality = 0.59: HA ALA 117 + HE22 GLN 359 OK 21 100 - 21 - 5.0/856=7, 2.1/855=6...(5) HA ALA 117 + HE22 GLN 59 OK 20 100 - 20 - 5.0/856=6, 2.1/855=6...(5) HA GLU 60 + HE22 GLN 359 OK 16 90 - 18 - ~2220=4, ~2224=4...(5) HA THR 56 + HE22 GLN 359 OK 14 93 - 15 - 3.6/399=8, 3.2/856=2, 2122/1.7=1 HA THR 56 + HE22 GLN 59 OK 12 93 - 12 - 3.6/399=7, 3.2/856=2, 2122/1.7=1 HA GLU 60 - HE22 GLN 59 lone 8 90 - 8 - 831/6.9=2, 134/3.9=2, 845/1.7=1 HA GLU 67 - HE22 GLN 359 lone 4 65 - 6 - 3.6/167=1, 845/1.7=1 HA GLU 67 - HE22 GLN 59 lone 3 65 - 5 - 3.6/167=1 HA GLU 53 - HE22 GLN 359 lone 2 99 - 2 - HA GLU 53 - HE22 GLN 59 lone 2 99 - 2 - HA3 GLY 39 - HE22 GLN 359 lone 2 63 - 2 - HA3 GLY 39 - HE22 GLN 59 lone 1 63 - 2 - Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 4 out of 6 assignments used, quality = 0.94: QE PHE 92 + H ALA 361 OK 60 95 - 64 - ~8145=32, 1666/2.9=13...(12) QD PHE 50 + H ALA 361 OK 54 96 - 56 - ~1667=14, 277/2.9=11...(10) QD PHE 50 + H ALA 61 OK 53 96 - 56 - ~1667=14, 277/2.9=11...(10) QE PHE 92 + H ALA 61 OK 35 95 - 37 - 1666/2.9=10, 187/4.6=8...(11) HD2 HIS 51 - H ALA 61 lone 5 100 - 5 - 67/3.6=1 HD2 HIS 51 - H ALA 361 lone 5 100 - 5 - 67/3.6=1 Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 4 out of 4 assignments used, quality = 0.68: QD TYR 52 + H ALA 61 OK 35 60 - 59 - 1665/2.9=23, 2.2/871=20...(7) QD TYR 52 + H ALA 361 OK 34 60 - 57 - 1665/2.9=22, 2.2/871=19...(7) HE22 GLN 64 + H ALA 361 OK 15 71 - 22 - 2237/5.0=8, 925/4.4=4...(7) HE22 GLN 64 + H ALA 61 OK 10 71 - 14 - 925/4.4=4, 924/4.4=2...(6) 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 61 OK 52 100 - 52 - 1664/2.9=20, ~1665=14...(8) QE TYR 52 + H ALA 361 OK 51 100 - 52 - 1664/2.9=18, ~1665=14...(9) Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 4 out of 4 assignments used, quality = 0.75: HA PRO 58 + H ALA 61 OK 38 95 - 40 - 1605/2.9=15, 3.6/162=10...(9) HA PRO 58 + H ALA 361 OK 37 95 - 39 - 1605/2.9=14, 3.6/162=10...(10) HA ARG 78 + H ALA 361 OK 21 98 - 21 - 1605/2.9=5, 3.0/2828=5...(5) HA ARG 78 + H ALA 61 OK 20 98 - 21 - 1605/2.9=5, 3.0/2828=4...(5) 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 35 99 - 35 - 2.1/892=8, 3.6/177=7...(12) HB THR 56 - H ALA 361 OK 22 85 - 26 - 2.1/894=6, 2104/5.0=4...(10) HB THR 56 - H ALA 61 OK 16 85 - 19 - 2.1/894=5, ~1768=3...(8) HA ARG 123 - H ALA 361 lone 6 89 - 6 - 4046=1 HA ARG 123 - H ALA 61 lone 5 89 - 6 - 4046=1 HA ARG 108 - H ALA 61 lone 4 99 - 4 - HA ARG 108 - H ALA 361 lone 4 99 - 4 - HA LEU 122 - H ALA 361 lone 4 100 - 4 - 3985=1 HA LEU 122 - H ALA 61 lone 4 100 - 4 - 3985=1 HA GLN 107 - H ALA 61 lone 3 87 - 4 - HB2 SER 111 - H ALA 361 lone 3 100 - 3 - 3740/2.9=1 HA GLN 107 - H ALA 361 lone 3 87 - 4 - HB2 SER 111 - H ALA 61 lone 3 100 - 3 - 3740/2.9=1 HA3 GLY 110 - H ALA 361 lone 1 60 - 1 - HA3 GLY 110 - H ALA 61 lone 1 60 - 1 - Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 0 out of 12 assignments used, low quality = 0.26: HB THR 56 - H LEU 362 OK 14 99 - 14 - 2.1/1774=4, 2119/4.6=2 HB THR 56 - H LEU 62 OK 14 99 - 14 - 2.1/1774=4, 2119/4.6=2 HA ALA 55 - H LEU 362 lone 9 100 - 9 - 2116/3.5=3, 3.6/176=2 HA ALA 55 - H LEU 62 lone 9 100 - 9 - 2116/3.7=3, 3.6/176=2 HA THR 56 - H LEU 362 lone 5 60 - 9 - 3.2/1774=3, 3.0/176=2 HA THR 56 - H LEU 62 lone 5 60 - 8 - 3.2/1774=3, 3.0/176=2 HB2 SER 111 - H LEU 362 lone 3 65 - 4 - 4.9/878=1, 3740/3.5=1 HB2 SER 111 - H LEU 62 lone 3 65 - 4 - 3740/3.7=1, 4.9/878=1 HA LEU 122 - H LEU 362 lone 2 63 - 3 - HA LEU 122 - H LEU 62 lone 2 63 - 3 - HA3 GLY 110 - H LEU 362 lone 1 100 - 1 - HA3 GLY 110 - H LEU 62 lone 1 100 - 1 - Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 4 out of 4 assignments used, quality = 0.70: HA PRO 58 + H LEU 62 OK 37 95 - 39 - 1605/3.7=15, 872/4.6=9...(11) HA PRO 58 + H LEU 362 OK 37 95 - 39 - 1605/3.5=14, 872/4.5=9...(11) HA ARG 78 + H LEU 362 OK 13 98 - 13 - 872/4.5=5, 1605/3.5=5 HA ARG 78 + H LEU 62 OK 12 98 - 13 - 872/4.6=5, 1605/3.7=5 Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 6 out of 16 assignments used, quality = 0.78: HA ALA 63 + H LEU 362 OK 32 100 - 32 - 3.0/176=11, 2320=7...(6) HA GLN 64 + H LEU 62 OK 26 89 - 30 - 3.6/879=5, 390/4.6=4...(10) HA GLN 64 + H LEU 362 OK 26 89 - 29 - 3.6/879=5, 3.6/201=4...(10) HA ALA 63 + H LEU 62 OK 24 100 - 24 - 3.0/176=12, 2320=5, 2.1/1697=4 HD2 PRO 58 + H LEU 62 OK 13 96 - 13 - 3.6/875=9, 1.8/878=1 HD2 PRO 58 + H LEU 362 OK 13 96 - 13 - 3.6/875=8, 1.8/878=1 HA GLU 114 - H LEU 362 lone 6 90 - 7 - 4.9/884=2, 4.8/878=1 HA GLU 114 - H LEU 62 lone 6 90 - 7 - 4.9/884=2, 4.8/878=1 HA TYR 52 - H LEU 362 lone 5 100 - 5 - HA TYR 52 - H LEU 62 lone 5 100 - 5 - HA GLU 85 - H LEU 362 lone 1 57 - 2 - HA GLU 85 - H LEU 62 lone 1 57 - 2 - HA ARG 74 - H LEU 362 lone 1 60 - 2 - HA ARG 74 - H LEU 62 lone 1 60 - 2 - HA ALA 102 - H LEU 362 lone 1 60 - 2 - HA ALA 102 - H LEU 62 lone 1 60 - 2 - Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 8 out of 26 assignments used, quality = 0.93: HA GLN 59 + H LEU 362 OK 45 97 - 47 - 2215=8, 3.6/175=7...(14) HA GLN 59 + H LEU 62 OK 44 97 - 45 - 2215=8, 3.6/175=7...(13) HA PRO 112 + H LEU 362 OK 34 95 - 36 - 3745/4.7=6, 3742/5.3=5...(11) HA PRO 112 + H LEU 62 OK 28 95 - 30 - 3745/4.4=6, 3746/4.4=4...(10) HA PHE 92 + H LEU 362 OK 18 68 - 26 - 5.6/187=5, 3.7/186=4...(9) HA GLN 91 + H LEU 362 OK 17 100 - 17 - 1863=3, 3.6/419=2...(5) HA GLN 91 + H LEU 62 OK 17 100 - 17 - 1863=3, 3.6/419=2...(5) HA PHE 92 + H LEU 62 OK 16 68 - 24 - 5.6/187=4, 3.7/186=4...(9) HA ARG 46 - H LEU 62 lone 9 93 - 9 - 2.9/126=2, 2215=1 HA ARG 46 - H LEU 362 lone 9 93 - 9 - 2.9/126=2 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 QA GLY 127 - H LEU 62 lone 4 100 - 4 - ~288=1 QA GLY 127 - H LEU 362 lone 4 100 - 4 - ~288=1 HA GLN 71 - H LEU 362 lone 3 96 - 3 - HA GLN 71 - H LEU 62 lone 3 96 - 3 - HB3 SER 111 - H LEU 362 lone 3 65 - 5 - 1.8/874=1, 4.9/878=1 HB3 SER 111 - H LEU 62 lone 3 65 - 4 - 1.8/874=1 QA GLY 106 - H LEU 362 lone 2 92 - 3 - HA GLN 82 - H LEU 362 lone 2 93 - 3 - QA GLY 106 - H LEU 62 lone 2 92 - 3 - HA GLN 82 - H LEU 62 lone 2 93 - 2 - QA GLY 121 - H LEU 362 lone 2 97 - 2 - QA GLY 121 - H LEU 62 lone 2 97 - 2 - HB3 SER 79 - H LEU 362 lone 0 57 - 1 - HB3 SER 79 - H LEU 62 lone 0 57 - 1 - 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 - 2.9=100 HA LEU 62 + H LEU 362 OK 52 93 - 55 - 3.0/885=8, 4.0/889=8...(18) HD3 PRO 112 - H LEU 362 OK 24 97 - 25 - 3.0/882=4, 3754/3.6=3...(8) HA GLU 113 - H LEU 362 OK 20 100 - 20 - 3837/4.7=5, 8156/4.7=3...(4) HD3 PRO 112 - H LEU 62 OK 19 97 - 20 - 3.0/882=3, 3754/4.0=2...(6) HA GLU 113 - H LEU 62 OK 19 100 - 19 - 3837/4.4=5, 8156/4.4=3 HA ARG 66 - H LEU 362 OK 14 100 - 14 - 3.0/208=2, 3837/4.7=1...(4) HA ARG 66 - H LEU 62 OK 14 100 - 14 - 3.0/208=3, 3837/4.4=2...(4) HA3 GLY 94 - H LEU 62 OK 13 99 - 13 - 2.9/177=3, 3309=1...(4) HA3 GLY 94 - H LEU 362 OK 13 99 - 13 - 2.9/177=3, 3309=1...(4) HD3 PRO 58 - H LEU 62 OK 10 83 - 12 - 3.6/875=5, 1.8/876=2, 1603/3.7=1 HD3 PRO 58 - H LEU 362 poor 10 83 - 12 - 3.6/875=5, 1.8/876=2, 1603/3.5=1 HA LYS 80 - H LEU 362 lone 8 100 - 8 - HA LYS 80 - H LEU 62 lone 7 100 - 7 - HD2 PRO 97 - H LEU 362 lone 6 76 - 8 - 4.7/3357=2, 3.8/3369=1 HD2 PRO 97 - H LEU 62 lone 6 76 - 8 - 4.7/3357=2, 3.8/3369=1 HA VAL 104 - H LEU 362 lone 5 100 - 5 - 3.6/175=1 HA VAL 104 - H LEU 62 lone 5 100 - 5 - 3.6/175=1 HA2 GLY 110 - H LEU 362 lone 2 73 - 2 - HA2 GLY 110 - H LEU 62 lone 2 73 - 2 - HD2 PRO 126 - H LEU 62 lone 1 65 - 1 - HD2 PRO 126 - H LEU 362 lone 1 65 - 1 - Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.35 A): 4 out of 10 assignments used, quality = 0.80: HG2 GLN 64 + H LEU 362 OK 40 100 - 40 - 895/4.6=8, 3.6/876=6...(10) HG2 GLN 64 + H LEU 62 OK 39 100 - 40 - 895/4.6=7, 3.6/876=6...(10) HA ARG 44 + H LEU 362 OK 26 97 - 26 - 1844=5, 3.0/888=3...(9) HA ARG 44 + H LEU 62 OK 25 97 - 25 - 1844=4, 3.0/1848=3...(9) HG2 GLN 71 - H LEU 362 poor 10 89 - 11 - 895/4.6=4, 1.8/880=2 HG2 GLN 71 - H LEU 62 poor 9 89 - 11 - 895/4.6=3, 1.8/880=2 QB PRO 40 - H LEU 362 lone 3 95 - 4 - QB PRO 40 - H LEU 62 lone 3 95 - 4 - HB3 ASP 120 - H LEU 362 lone 3 100 - 3 - HB3 ASP 120 - H LEU 62 lone 3 100 - 3 - Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 8 out of 14 assignments used, quality = 0.94: HG3 GLN 59 + H LEU 362 OK 45 99 - 46 - 2.5/2214=8, 2207/4.7=8...(11) HG3 GLN 59 + H LEU 62 OK 43 99 - 43 - 2.5/2214=8, 2207/4.4=8...(10) HG2 GLU 113 + H LEU 362 OK 34 99 - 35 - 3832/4.7=9, 3833/4.7=6...(10) HG2 GLU 113 + H LEU 62 OK 33 99 - 33 - 3832/4.4=9, 3833/4.4=6...(8) HG3 GLN 64 + H LEU 362 OK 20 71 - 29 - 1.8/879=7, 3.6/876=5...(8) HG3 GLN 64 + H LEU 62 OK 20 71 - 28 - 1.8/879=7, 3.6/876=5...(8) QB GLU 90 + H LEU 362 OK 15 93 - 17 - 3.4/176=3, 4.7/1863=3...(7) QB GLU 90 + H LEU 62 OK 15 93 - 16 - 4.7/1863=3, 3.4/176=3...(6) HG3 GLN 71 - H LEU 362 lone 10 99 - 10 - 896/4.6=3, 1.8/879=2 HG3 GLN 71 - H LEU 62 lone 9 99 - 9 - 896/4.6=3, 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 3 96 - 3 - QG GLN 82 - H LEU 62 lone 2 96 - 3 - Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 6 out of 32 assignments used, quality = 0.94: QB GLN 59 + H LEU 362 OK 43 99 - 43 - 4.0/175=8, 2.5/2215=8...(10) HB2 PRO 112 + H LEU 362 OK 43 85 - 50 - 8264/4.7=19, 8265/4.7=18...(8) QB GLN 59 + H LEU 62 OK 42 99 - 42 - 4.0/175=8, 2.5/2215=7...(10) HB2 GLU 60 + H LEU 362 OK 37 98 - 38 - 4.0/175=8, 4.4/177=8...(10) HB2 GLU 60 + H LEU 62 OK 35 98 - 36 - 4.4/177=10, 4.0/175=8...(9) HB2 PRO 112 + H LEU 62 OK 26 85 - 31 - 3792/4.4=7, 3752/4.4=5...(7) HB3 GLN 64 - H LEU 362 OK 21 73 - 29 - 3.0/879=5, 3.0/876=4...(11) HB3 GLN 64 - H LEU 62 OK 21 73 - 29 - 3.0/879=5, 3.0/876=4...(10) QB GLU 67 - H LEU 362 OK 11 100 - 11 - 897/4.6=1, 1607/3.5=1...(4) QB GLU 67 - H LEU 62 OK 11 100 - 11 - 897/4.6=1, 1607/3.7=1 HB2 LEU 118 - H LEU 362 lone 8 100 - 8 - 3.1/3923=4, 3.1/886=1 HB2 LEU 118 - H LEU 62 lone 8 100 - 8 - 3.1/3923=4, 3.1/886=1 QB GLU 114 - H LEU 362 lone 7 100 - 7 - 2.5/876=1 QB GLU 114 - H LEU 62 lone 6 100 - 6 - 2.5/876=1 HG2 PRO 109 - H LEU 362 lone 6 97 - 6 - HG2 PRO 109 - H LEU 62 lone 6 97 - 6 - 8210/4.4=1 QB GLN 71 - H LEU 362 lone 5 73 - 7 - 2.5/879=1, 2.5/880=1 QB GLN 71 - H LEU 62 lone 5 73 - 6 - 2.5/879=1, 2.5/880=1 QB GLN 105 - H LEU 362 lone 5 78 - 6 - 3.3/175=2 QB GLU 85 - H LEU 362 lone 5 99 - 5 - 4.7/883=1 QB GLN 105 - H LEU 62 lone 4 78 - 6 - 3.3/175=2 QB GLU 85 - H LEU 62 lone 4 99 - 4 - QG GLU 90 - H LEU 362 lone 4 76 - 5 - 4.4/176=2, 2.1/880=2 QG GLU 90 - H LEU 62 lone 4 76 - 5 - 4.4/176=2, 2.1/880=2 HG3 PRO 97 - H LEU 362 lone 3 89 - 3 - HG3 PRO 97 - H LEU 62 lone 3 89 - 3 - HG3 PRO 40 - H LEU 362 lone 2 99 - 2 - HG3 PRO 40 - H LEU 62 lone 2 99 - 2 - HG3 PRO 98 - H LEU 362 lone 2 92 - 2 - HG3 PRO 98 - H LEU 62 lone 2 92 - 2 - QB PRO 75 - H LEU 362 lone 2 63 - 3 - QB PRO 75 - H LEU 62 lone 2 63 - 3 - Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 4 out of 20 assignments used, quality = 0.90: QB ALA 61 + H LEU 62 OK 71 100 - 72 - 3.7=59, 2.9/177=9...(9) QB ALA 61 + H LEU 362 OK 42 100 - 42 - 1670=10, 2.9/177=7...(13) HB3 PRO 112 + H LEU 362 OK 29 97 - 30 - 8266/4.7=9, 8267/4.7=8...(7) HB3 PRO 112 + H LEU 62 OK 20 97 - 20 - 3791/4.4=5, 3751/4.4=3...(7) HG LEU 96 - H LEU 62 lone 7 76 - 9 - 2.1/3357=2, 3.7/3369=1 HG LEU 96 - H LEU 362 lone 7 76 - 9 - 2.1/3357=2, 3.7/3369=1 HB3 GLU 113 - H LEU 362 lone 6 81 - 8 - 3.0/880=2, 3.0/878=1, 2274/4.7=1 HB3 GLU 113 - H LEU 62 lone 6 81 - 8 - 3.0/880=2, 3.0/878=1...(4) HB3 PRO 109 - H LEU 362 lone 5 97 - 5 - HB3 PRO 109 - H LEU 62 lone 5 97 - 5 - 3686/5.2=1 HB2 LYS 80 - H LEU 362 lone 4 73 - 6 - HB2 LYS 80 - H LEU 62 lone 4 73 - 6 - QB ARG 46 - H LEU 62 lone 3 65 - 4 - 3.4/126=1 QB ARG 46 - H LEU 362 lone 2 65 - 4 - 3.4/126=1 HB2 ARG 74 - H LEU 362 lone 1 73 - 1 - HB2 ARG 74 - H LEU 62 lone 1 73 - 1 - HB3 ARG 103 - H LEU 362 lone 1 85 - 1 - HB3 ARG 103 - H LEU 62 lone 1 85 - 1 - HB2 ARG 124 - H LEU 362 lone 0 100 - 0 - HB2 ARG 124 - H LEU 62 lone 0 100 - 0 - Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 6 out of 30 assignments used, quality = 0.94: HB2 LEU 62 + H LEU 62 OK 69 99 - 70 - 4.0=49, 1.8/885=11...(12) HB2 LEU 62 + H LEU 362 OK 55 99 - 55 - 1.8/885=9, 3.1/889=8...(18) HB2 LEU 45 + H LEU 362 OK 26 100 - 26 - 1.8/884=4, 1871=3...(10) HB2 LEU 45 + H LEU 62 OK 25 100 - 25 - 1.8/884=4, 1871=3...(11) QB LEU 84 + H LEU 362 OK 12 100 - 12 - 2939/4.7=2, 8248/3.0=2...(4) QB LEU 84 + H LEU 62 OK 11 100 - 11 - 2939/4.4=2, 8248/2.9=1 QD LYS 80 - H LEU 362 lone 6 87 - 7 - QD LYS 80 - H LEU 62 lone 6 87 - 6 - QE MET 83 - H LEU 362 lone 5 93 - 6 - 8127/3.0=1, 1635/4.7=1 HG3 PRO 109 - H LEU 362 lone 5 97 - 5 - HG LEU 89 - H LEU 362 lone 5 63 - 8 - 3.0/885=1, 2.1/3197=1 QE MET 83 - H LEU 62 lone 5 93 - 5 - 8127/2.9=1, 1635/4.4=1 HG3 PRO 109 - H LEU 62 lone 5 97 - 5 - HG LEU 89 - H LEU 62 lone 5 63 - 8 - 3.0/885=1, 2.1/3197=1 HB2 LEU 86 - H LEU 362 lone 3 100 - 3 - HB2 LEU 86 - H LEU 62 lone 3 100 - 3 - HG2 ARG 78 - H LEU 362 lone 3 98 - 3 - 4.1/875=1 HG2 ARG 78 - H LEU 62 lone 3 98 - 3 - 4.1/875=1 HG3 ARG 123 - H LEU 362 lone 2 99 - 2 - HB2 ARG 108 - H LEU 362 lone 2 100 - 2 - HB2 ARG 108 - H LEU 62 lone 2 100 - 2 - HG3 ARG 123 - H LEU 62 lone 2 99 - 2 - HG2 ARG 70 - H LEU 362 lone 1 92 - 2 - HG2 ARG 70 - H LEU 62 lone 1 92 - 2 - QB ARG 48 - H LEU 362 lone 1 76 - 1 - HG3 ARG 103 - H LEU 362 lone 1 90 - 1 - QB ARG 48 - H LEU 62 lone 1 76 - 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): 8 out of 10 assignments used, quality = 0.94: HG LEU 62 + H LEU 362 OK 58 100 - 58 - 2.1/889=10, 2.1/888=7...(20) HG LEU 62 + H LEU 62 OK 56 100 - 56 - 5.2=22, 2.1/889=11...(12) HB3 LEU 45 + H LEU 362 OK 25 100 - 25 - 1.8/883=3, 1870=3...(10) HB3 LEU 45 + H LEU 62 OK 24 100 - 24 - 1.8/883=3, 1870=3...(10) QB ALA 115 + H LEU 362 OK 17 95 - 18 - 1678/4.7=3, 4.6/1661=3...(6) QB ALA 115 + H LEU 62 OK 17 95 - 18 - 1678/4.4=3, 4.6/1661=3...(6) HB3 LEU 93 + H LEU 62 OK 11 76 - 14 - 1.8/3281=2, 4.6/177=2...(7) HB3 LEU 93 + H LEU 362 OK 11 76 - 14 - 1.8/3281=2, 4.6/177=2...(7) ?HB3 LEU 73 - H LEU 62 lone 1 78 - 1 - ?HB3 LEU 73 - H LEU 362 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 = 0.92: HB3 LEU 62 + H LEU 62 OK 67 90 - 74 - 4.0=54, 1.8/883=10...(13) HB3 LEU 62 + H LEU 362 OK 55 90 - 61 - 3.1/889=9, 1.8/883=8...(24) HB3 LEU 65 + H LEU 362 OK 18 85 - 21 - 3.1/887=3, 3.9/201=2...(10) HB3 LEU 65 + H LEU 62 OK 18 85 - 21 - 3.1/887=3, 3.9/201=2...(10) HB3 LEU 89 + H LEU 362 OK 11 100 - 11 - 4.3/176=1, 2287/3.0=1 HB3 LEU 89 + H LEU 62 OK 10 100 - 10 - 4.3/176=1, 2287/2.9=1 ?HB3 LEU 73 - H LEU 362 lone 5 85 - 5 - ?HB3 LEU 73 - H LEU 62 lone 4 85 - 5 - HB3 LEU 86 - H LEU 362 lone 3 99 - 3 - HB3 LEU 86 - H LEU 62 lone 3 99 - 3 - Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 6 out of 18 assignments used, quality = 0.91: QG1 VAL 88 + H LEU 362 OK 46 98 - 47 - 8197/3.6=14, 8196/4.7=12...(10) QG1 VAL 88 + H LEU 62 OK 35 98 - 36 - 8197/4.0=7, 8196/4.4=6...(11) QD1 LEU 93 + H LEU 62 OK 30 85 - 35 - 2.1/3294=4, 4.6/177=4...(12) QD1 LEU 93 + H LEU 362 OK 30 85 - 35 - 4.6/177=4, 2.1/3294=4...(12) HB3 LEU 96 + H LEU 362 OK 26 100 - 26 - 3.1/3357=4, 3.0/3369=4...(10) HB3 LEU 96 + H LEU 62 OK 26 100 - 26 - 3.1/3357=4, 3.0/3369=3...(10) QD2 LEU 118 - H LEU 362 OK 14 100 - 14 - 2.1/3923=6, ~3941=1, 2270/4.7=1 QD2 LEU 118 - H LEU 62 OK 14 100 - 14 - 2.1/3923=6, 2270/4.4=1...(4) QG1 VAL 77 - H LEU 362 OK 14 95 - 14 - 8197/3.6=2, 8196/4.7=2...(4) QG1 VAL 77 - H LEU 62 OK 13 95 - 14 - 8196/4.4=2, 8197/4.0=2...(4) QD1 LEU 118 - H LEU 362 OK 13 90 - 14 - 3923=7, 3941/3.0=2 QD1 LEU 118 - H LEU 62 OK 13 90 - 14 - 3923=6, 3941/2.9=2 QG2 ILE 100 - H LEU 362 OK 12 90 - 14 - 2262/4.7=2, 2270/4.7=2 QG2 ILE 100 - H LEU 62 OK 12 90 - 13 - 2262/4.4=2, 2270/4.4=2 QD2 LEU 86 - H LEU 362 lone 5 68 - 7 - QD2 LEU 86 - H LEU 62 lone 5 68 - 7 - 2262/4.4=1 ?HB3 LEU 73 - H LEU 362 lone 4 100 - 4 - ?HB3 LEU 73 - H LEU 62 lone 4 100 - 4 - Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 7 out of 12 assignments used, quality = 0.90: QD1 LEU 65 + H LEU 62 OK 51 96 - 53 - 1598/3.7=7, 2261/4.4=6...(18) QD1 LEU 65 + H LEU 362 OK 51 96 - 53 - 1598/3.5=6, 2399=6...(19) QD1 LEU 84 + H LEU 362 OK 17 68 - 25 - 2997/4.7=3, 8317/3.6=2...(9) HG LEU 73 + H LEU 362 OK 16 68 - 24 - 2.1/888=5, 2261/4.7=4...(7) QD1 LEU 84 + H LEU 62 OK 16 68 - 24 - 2997/4.4=3, 8317/3.6=2...(9) HG LEU 73 + H LEU 62 OK 16 68 - 23 - 2.1/888=5, 2261/4.4=5...(7) ?HB3 LEU 73 + H LEU 62 OK 15 97 - 16 - 2261/4.4=4, 1598/3.7=3 ?HB3 LEU 73 - H LEU 362 OK 15 97 - 16 - 2261/4.7=3, 1598/3.5=2 QD1 LEU 87 - H LEU 362 OK 14 68 - 21 - 1598/3.5=3, ~8226=3...(8) QD1 LEU 87 - H LEU 62 OK 13 68 - 20 - ~8226=3, 1598/3.7=3...(8) QD2 LEU 89 - H LEU 362 OK 13 63 - 21 - 3.1/885=2, 4.8/176=2...(7) QD2 LEU 89 - H LEU 62 OK 12 63 - 20 - 3.1/885=2, 4.8/176=2...(5) 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 87 100 - 87 - 4.4=62, 2.1/889=16...(16) QD2 LEU 62 + H LEU 362 OK 78 100 - 78 - 2.1/889=14, 2.1/884=11...(26) QD1 LEU 73 - H LEU 362 OK 29 100 - 29 - 2284/3.6=4, 147/3.0=3...(9) QD1 LEU 73 - H LEU 62 OK 27 100 - 27 - 2284/4.0=3, 2269/4.4=3...(9) HB3 ARG 44 - H LEU 362 OK 18 98 - 18 - 3.0/879=3, 1595/3.5=2...(9) HB3 ARG 44 - H LEU 62 OK 17 98 - 17 - 3.0/879=2, 1595/3.7=2...(7) ?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 86 98 - 88 - 4.4=67, 2.1/888=12...(18) QD1 LEU 62 + H LEU 362 OK 77 98 - 79 - 2.1/884=11, 2.1/888=11...(28) ?HB3 LEU 73 - H LEU 362 OK 10 69 - 15 - 1596/3.5=2, 770/3.6=2...(7) ?HB3 LEU 73 - H LEU 62 poor 9 69 - 13 - 1596/3.7=2, 2260/4.4=2...(7) Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 8 out of 20 assignments used, quality = 0.86: HB2 PRO 58 + H ALA 61 OK 31 97 - 32 - 2.3/872=10, 4.0/162=8...(6) HB2 PRO 58 + H ALA 361 OK 30 97 - 31 - 2.3/872=10, 4.0/162=8...(5) HG2 GLU 60 + H ALA 61 OK 28 73 - 38 - 138/4.4=10, 5.1/172=8...(7) HG2 GLU 60 + H ALA 361 OK 23 73 - 32 - 5.1/174=7, 2245/4.5=4...(10) HG3 GLU 60 + H ALA 61 OK 21 63 - 34 - 3.0/891=9, 5.1/172=8...(6) HG3 GLU 60 + H ALA 361 OK 17 63 - 27 - 5.1/174=7, 3.0/891=4...(8) HG2 GLU 76 + H ALA 361 OK 10 100 - 10 - 1.8/2755=2, 2.5/2756=2...(4) HG2 GLU 76 + H ALA 61 OK 10 100 - 10 - 1.8/2755=2, 2.5/2756=2...(4) HG2 GLU 67 - H ALA 361 lone 9 99 - 9 - 2.5/891=2, 1363/3.6=1, ~1607=1 HG2 GLU 67 - H ALA 61 lone 8 99 - 8 - 2.5/891=2, 1363/3.6=1 QG GLN 105 - H ALA 361 lone 6 87 - 7 - 4.4/174=2 QG GLN 105 - H ALA 61 lone 5 87 - 6 - 4.4/174=1 HG2 GLN 101 - H ALA 361 lone 4 99 - 4 - HG2 GLN 101 - H ALA 61 lone 4 99 - 4 - HG2 GLU 114 - H ALA 361 lone 3 99 - 3 - HG2 GLU 114 - H ALA 61 lone 3 99 - 3 - 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): 8 out of 32 assignments used, quality = 0.91: HB2 GLU 60 + H ALA 61 OK 65 100 - 65 - 4.4=48, 4.0/172=8...(9) HB2 GLU 60 + H ALA 361 OK 30 100 - 30 - 4.0/172=7, 1607/2.9=3...(12) QB GLN 59 + H ALA 361 OK 26 95 - 27 - 4.0/172=7, 3.3/162=7...(7) QB GLN 59 + H ALA 61 OK 26 95 - 27 - 4.0/172=8, 3.3/162=7...(7) HB3 GLN 64 + H ALA 361 OK 12 87 - 14 - 3.6/173=2, 4.6/870=2...(4) QB GLU 67 + H ALA 361 OK 11 100 - 11 - 1607/2.9=1, ~2259=1, ~1668=1 QB GLU 67 + H ALA 61 OK 10 100 - 10 - 1607/2.9=1, ~2259=1 HB3 GLN 64 + H ALA 61 OK 10 87 - 12 - 3.6/173=2, 1607/2.9=2...(4) HB2 PRO 112 - H ALA 361 poor 9 71 - 12 - 1.8/892=2, 881/4.5=2 HB2 PRO 112 - H ALA 61 poor 8 71 - 12 - 1.8/892=2, 8264/8217=1 QB GLU 114 - H ALA 361 lone 4 98 - 4 - QB GLN 105 - H ALA 361 lone 4 63 - 6 - 3.3/174=2 QB GLU 114 - H ALA 61 lone 4 98 - 4 - QB GLN 105 - H ALA 61 lone 3 63 - 5 - 3.3/174=2 QB GLN 71 - H ALA 361 lone 2 87 - 3 - QB GLN 71 - H ALA 61 lone 2 87 - 3 - QB GLU 85 - H ALA 361 lone 2 100 - 2 - HB2 LEU 118 - H ALA 361 lone 2 100 - 2 - HB2 LEU 118 - H ALA 61 lone 2 100 - 2 - QB GLU 85 - H ALA 61 lone 2 100 - 2 - HG2 PRO 109 - H ALA 361 lone 2 89 - 2 - HG2 PRO 109 - H ALA 61 lone 2 89 - 2 - HG3 PRO 97 - H ALA 61 lone 1 76 - 2 - HG3 PRO 97 - H ALA 361 lone 1 76 - 2 - HG3 PRO 98 - H ALA 361 lone 1 81 - 1 - HG3 PRO 98 - H ALA 61 lone 1 81 - 1 - HG3 MET 83 - H ALA 361 lone 1 65 - 2 - HG3 PRO 40 - H ALA 361 lone 1 96 - 1 - HG3 PRO 40 - H ALA 61 lone 1 96 - 1 - QG GLU 90 - H ALA 61 lone 1 89 - 1 - HG3 MET 83 - H ALA 61 lone 1 65 - 2 - QG GLU 90 - H ALA 361 lone 1 89 - 1 - Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 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 37 100 - 37 - 1669=9, 3.7/177=5...(13) HB3 PRO 112 - H ALA 361 lone 9 97 - 9 - 882/4.5=2, 8266/8217=1 HB3 PRO 112 - H ALA 61 lone 8 97 - 8 - 8266/8217=1, 882/4.6=1 HG LEU 96 - H ALA 361 lone 3 76 - 4 - HG LEU 96 - H ALA 61 lone 3 76 - 4 - HB3 GLU 113 - H ALA 361 lone 3 81 - 3 - ~1608=1 HB3 GLU 113 - H ALA 61 lone 2 81 - 3 - HB2 LYS 80 - H ALA 361 lone 2 73 - 3 - ~8143=1 HB2 LYS 80 - H ALA 61 lone 2 73 - 3 - ~8143=1 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 1 85 - 1 - HB3 ARG 103 - H ALA 61 lone 1 85 - 1 - HB2 ARG 124 - H ALA 361 lone 1 100 - 1 - HB2 ARG 124 - H ALA 61 lone 1 100 - 1 - QB ARG 46 - H ALA 61 lone 0 65 - 1 - QB ARG 46 - H ALA 361 lone 0 65 - 1 - HB2 ARG 74 - H ALA 361 lone 0 73 - 1 - HB2 ARG 74 - H ALA 61 lone 0 73 - 1 - Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 2 out of 10 assignments used, quality = 0.46: QB ALA 55 + H ALA 361 OK 27 100 - 27 - 2112/2.9=11, 8150/3.0=5...(7) QB ALA 55 + H ALA 61 OK 27 100 - 27 - 2112/2.9=12, 8150/3.0=5...(7) QB ALA 102 - H ALA 361 poor 10 95 - 10 - ~8147=3, 1601/2.9=3, 864/4.5=2 QB ALA 102 - H ALA 61 lone 9 95 - 10 - ~8147=3, 1601/2.9=3, 864/4.6=2 QB ALA 115 - H ALA 61 poor 9 63 - 14 - 1601/2.9=5, 864/4.6=1...(4) QB ALA 115 - H ALA 361 poor 8 63 - 13 - 1601/2.9=4, 864/4.5=1 QB ALA 42 - H ALA 361 lone 2 97 - 2 - QB ALA 42 - H ALA 61 lone 2 97 - 2 - ?HB3 LEU 73 - H ALA 61 lone 1 72 - 2 - ?HB3 LEU 73 - H ALA 361 lone 1 72 - 2 - Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 5 out of 8 assignments used, quality = 0.87: QG2 THR 56 + H ALA 361 OK 41 95 - 44 - 1768/2.9=7, 2233/4.4=7...(11) HB3 LEU 62 + H ALA 361 OK 40 87 - 46 - 4.6/178=8, 4.0/177=8...(15) HB3 LEU 62 + H ALA 61 OK 37 87 - 43 - 4.0/177=10, 1600/2.9=7...(12) QG2 THR 56 + H ALA 61 OK 32 95 - 34 - 2233/4.4=7, 1768/2.9=6...(9) ?HB3 LEU 73 + H ALA 361 OK 14 88 - 16 - 2233/4.4=3, 865/4.5=3...(6) ?HB3 LEU 73 - H ALA 61 poor 10 88 - 11 - 865/4.6=3, 2233/4.4=2...(4) HG3 GLN 91 - H ALA 361 lone 5 89 - 5 - 3.6/1861=1 HG3 GLN 91 - H ALA 61 lone 4 89 - 5 - 3.6/1861=1 Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 6 out of 10 assignments used, quality = 0.88: HG2 GLN 64 + H ALA 363 OK 49 100 - 49 - 907/4.3=12, 2326/2.9=11...(13) HG2 GLN 64 + H ALA 63 OK 46 100 - 47 - 4.8/180=12, 2326/2.9=11...(12) HG2 GLN 71 + H ALA 363 OK 23 89 - 26 - 2614/2.9=7, 1.8/896=7...(7) HG2 GLN 71 + H ALA 63 OK 22 89 - 25 - 2614/2.9=7, 1.8/896=6...(7) HA ARG 44 + H ALA 363 OK 16 97 - 17 - 879/4.6=4, 3.0/904=3...(6) HA ARG 44 + H ALA 63 OK 13 97 - 14 - 879/4.6=3, 3.0/904=2...(5) QB PRO 40 - H ALA 363 lone 4 95 - 4 - 907/4.3=1 QB PRO 40 - H ALA 63 lone 4 95 - 4 - 907/4.7=1 HB3 ASP 120 - H ALA 363 lone 3 100 - 3 - HB3 ASP 120 - H ALA 63 lone 3 100 - 3 - Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 6 out of 12 assignments used, quality = 0.73: HG3 GLN 59 + H ALA 363 OK 26 100 - 26 - 2207/4.6=9, 8211/4.6=5...(6) HG2 GLU 113 + H ALA 363 OK 24 92 - 26 - 3832/4.6=8, 3833/4.6=5...(7) HG3 GLN 71 + H ALA 363 OK 21 100 - 21 - 2616/2.9=7, ~2614=5...(5) HG3 GLN 71 + H ALA 63 OK 19 100 - 19 - 2616/2.9=6, ~2614=5...(5) HG3 GLN 59 + H ALA 63 OK 15 100 - 15 - 3.8/2216=4, 880/4.6=4...(4) HG2 GLU 113 + H ALA 63 OK 13 92 - 14 - 880/4.6=3, 3841/2.9=2...(5) QB GLU 90 - H ALA 363 lone 6 81 - 8 - 8211/4.6=2, 880/4.6=1 QB GLU 90 - H ALA 63 lone 4 81 - 5 - 880/4.6=1 QG GLN 82 - H ALA 363 lone 2 100 - 2 - QG GLN 82 - H ALA 63 lone 2 100 - 2 - QG GLN 107 - H ALA 363 lone 1 96 - 2 - QG GLN 107 - H ALA 63 lone 1 96 - 1 - Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 11 out of 32 assignments used, quality = 0.94: HB2 PRO 112 + H ALA 363 OK 35 85 - 41 - 8264/4.6=20, 8265/4.6=19...(4) HB3 GLN 64 + H ALA 63 OK 32 73 - 43 - 3.6/180=12, 3.0/895=6...(15) HB3 GLN 64 + H ALA 363 OK 29 73 - 40 - 3.6/180=7, 3.0/895=6...(16) HB2 GLU 60 + H ALA 363 OK 26 98 - 27 - 4.4/178=10, 3.0/389=8...(7) QB GLN 59 + H ALA 363 OK 24 99 - 24 - 2.5/896=6, 2214/4.6=5...(6) HB2 GLU 60 + H ALA 63 OK 22 98 - 23 - 4.4/178=8, 3.0/389=7...(6) QB GLU 67 + H ALA 363 OK 20 100 - 20 - 2.5/389=3, ~214=2...(10) QB GLU 67 + H ALA 63 OK 18 100 - 18 - 2.5/389=3, ~214=2...(9) QB GLN 59 + H ALA 63 OK 17 99 - 17 - 2214/4.6=5, 2.5/2216=4...(4) QB GLN 71 + H ALA 363 OK 12 73 - 17 - 2.5/896=4, ~2614=3...(5) QB GLN 71 + H ALA 63 OK 12 73 - 16 - 2.5/896=4, ~2614=3...(5) HB2 PRO 112 - H ALA 63 poor 9 85 - 11 - 8265/8311=3, 881/4.6=1...(4) QB GLU 114 - H ALA 363 lone 4 100 - 4 - HG2 PRO 109 - H ALA 363 lone 4 97 - 4 - QB GLU 85 - H ALA 363 lone 4 99 - 4 - 4.7/899=1 QB GLU 114 - H ALA 63 lone 3 100 - 3 - QB GLU 85 - H ALA 63 lone 3 99 - 3 - HG3 PRO 40 - H ALA 363 lone 3 99 - 3 - HG3 PRO 40 - H ALA 63 lone 2 99 - 2 - HG3 PRO 97 - H ALA 363 lone 2 89 - 3 - QG GLU 90 - H ALA 363 lone 2 76 - 3 - 2.1/896=1 HB2 LEU 118 - H ALA 363 lone 2 100 - 2 - HG2 PRO 109 - H ALA 63 lone 2 97 - 2 - HG3 PRO 97 - H ALA 63 lone 2 89 - 2 - QG GLU 90 - H ALA 63 lone 2 76 - 2 - HB2 LEU 118 - H ALA 63 lone 2 100 - 2 - QB GLN 105 - H ALA 363 lone 1 78 - 2 - HG3 PRO 98 - H ALA 363 lone 1 92 - 1 - QB GLN 105 - H ALA 63 lone 1 78 - 1 - QB PRO 75 - H ALA 363 lone 1 63 - 1 - HG3 PRO 98 - H ALA 63 lone 1 92 - 1 - QB PRO 75 - H ALA 63 lone 1 63 - 1 - Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 5 out of 30 assignments used, quality = 0.86: HB2 LEU 62 + H ALA 63 OK 60 99 - 61 - 4.6=42, 1.8/901=14...(6) HB2 LEU 62 + H ALA 363 OK 47 99 - 48 - 1.8/901=11, 3.1/905=9...(12) HB2 LEU 45 + H ALA 363 OK 14 100 - 14 - 151/4.6=2, 2286/4.4=2...(9) QB LEU 84 + H ALA 363 OK 11 100 - 11 - 2939/4.6=2, 8248/3.6=2 HB2 LEU 45 + H ALA 63 OK 10 100 - 10 - 883/4.6=2, 2286/4.6=2...(5) QB LEU 84 - H ALA 63 lone 8 100 - 8 - 8248/3.6=2, 2.3/906=1 QE MET 83 - H ALA 363 lone 6 93 - 6 - 1635/4.6=1, 8127/3.6=1 QE MET 83 - H ALA 63 lone 4 93 - 4 - 8127/3.6=1 HG3 PRO 109 - H ALA 363 lone 4 97 - 4 - QD LYS 80 - H ALA 363 lone 3 87 - 4 - HB2 LEU 86 - H ALA 363 lone 3 100 - 3 - HG LEU 89 - H ALA 363 lone 3 63 - 5 - 3.0/901=1, 2.1/906=1 HG LEU 89 - H ALA 63 lone 3 63 - 4 - 3.0/901=1 QD LYS 80 - H ALA 63 lone 2 87 - 3 - HB2 LEU 86 - H ALA 63 lone 2 100 - 2 - HG3 PRO 109 - H ALA 63 lone 2 97 - 2 - HG2 ARG 70 - H ALA 363 lone 2 92 - 2 - HG2 ARG 78 - H ALA 363 lone 2 98 - 2 - HG2 ARG 78 - H ALA 63 lone 1 98 - 1 - HG2 ARG 70 - H ALA 63 lone 1 92 - 2 - HG3 ARG 123 - H ALA 363 lone 1 99 - 1 - HB2 ARG 108 - H ALA 363 lone 1 100 - 1 - HG3 ARG 123 - H ALA 63 lone 1 99 - 1 - HB2 ARG 108 - H ALA 63 lone 1 100 - 1 - HG3 ARG 103 - H ALA 363 lone 1 90 - 1 - HG3 ARG 103 - H ALA 63 lone 0 90 - 1 - QB ARG 48 - H ALA 363 lone 0 76 - 1 - QB ARG 48 - H ALA 63 lone 0 76 - 0 - ?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 = 0.83: QB ALA 63 + H ALA 63 OK 78 95 - 82 - 2.9=80, 3.5/180=5...(4) QB ALA 63 + H ALA 363 OK 21 95 - 23 - 2.1/2318=4, 1699=4...(8) QG ARG 66 - H ALA 363 lone 2 60 - 4 - QG ARG 66 - H ALA 63 lone 2 60 - 4 - HB2 LEU 96 - H ALA 363 lone 2 87 - 2 - HB2 LEU 96 - H ALA 63 lone 2 87 - 2 - HB3 LEU 122 - H ALA 363 lone 2 99 - 2 - HB3 LEU 122 - H ALA 63 lone 1 99 - 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 363 lone 0 73 - 0 - QG ARG 74 - H ALA 63 lone 0 73 - 0 - ?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): 2 out of 10 assignments used, quality = 0.83: HB3 LEU 62 + H ALA 63 OK 64 98 - 65 - 4.6=46, 1.8/899=12...(9) HB3 LEU 62 + H ALA 363 OK 52 98 - 53 - 3.1/905=10, 1.8/899=9...(13) HB3 LEU 65 - H ALA 363 poor 10 68 - 14 - 3.9/202=3, 3.1/906=3...(7) HB3 LEU 65 - H ALA 63 poor 8 68 - 12 - 3.9/202=3, 3.1/906=2...(5) HB3 LEU 89 - H ALA 363 lone 7 97 - 7 - 2287/3.6=1, 3.1/906=1 HB3 LEU 89 - H ALA 63 lone 6 97 - 6 - 2287/3.6=1 ?HB3 LEU 73 - H ALA 363 lone 4 86 - 5 - ?HB3 LEU 73 - H ALA 63 lone 3 86 - 3 - HB3 LEU 86 - H ALA 363 lone 2 92 - 3 - HB3 LEU 86 - H ALA 63 lone 2 92 - 2 - 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): 3 out of 8 assignments used, quality = 0.91: QD2 LEU 62 + H ALA 363 OK 72 99 - 72 - 2.1/905=19, 3.1/901=13...(15) QD2 LEU 62 + H ALA 63 OK 60 99 - 60 - 3.1/901=15, 2.1/905=15...(12) QD1 LEU 73 + H ALA 363 OK 25 97 - 26 - 2284/4.4=4, 2269/4.6=4...(7) QD1 LEU 73 - H ALA 63 OK 20 97 - 21 - 2284/4.6=4, 147/3.6=3...(5) HB3 ARG 44 - H ALA 363 OK 16 100 - 16 - 3.0/895=2, 1848/4.6=2...(7) HB3 ARG 44 - H ALA 63 OK 13 100 - 13 - 3.0/895=2, 1848/4.6=2...(5) ?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 = 0.89: QD1 LEU 62 + H ALA 363 OK 74 98 - 75 - 8311=15, 2.1/904=13...(14) QD1 LEU 62 + H ALA 63 OK 59 98 - 60 - 3.1/901=15, 8311=13...(10) ?HB3 LEU 73 - H ALA 363 poor 8 69 - 12 - 889/4.6=2, 2260/4.6=2...(5) ?HB3 LEU 73 - H ALA 63 lone 6 69 - 9 - 889/4.6=2, 770/4.6=2...(4) Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 10 out of 12 assignments used, quality = 0.84: QD1 LEU 65 + H ALA 363 OK 28 90 - 31 - 2361/4.6=6, 4.8/202=5...(8) QD1 LEU 65 + H ALA 63 OK 23 90 - 25 - 4.8/202=5, 2399/4.6=4...(6) QD1 LEU 87 + H ALA 363 OK 19 100 - 19 - 2.1/3092=6, 3115/4.6=4...(4) QD1 LEU 84 + H ALA 363 OK 17 100 - 17 - 2997/4.6=5, 2.3/899=3...(5) QD2 LEU 45 + H ALA 363 OK 17 99 - 17 - 3.1/899=3, 1953/4.6=3...(7) QD1 LEU 87 + H ALA 63 OK 15 100 - 15 - 2.1/3092=5, 3123/3.6=3 QD2 LEU 45 + H ALA 63 OK 15 99 - 15 - 1953/4.6=3, 3.1/899=2...(7) QD1 LEU 84 + H ALA 63 OK 11 100 - 11 - 816/3.6=2, 2.3/899=2, 2994/4.6=1 QD2 LEU 89 + H ALA 363 OK 11 100 - 11 - 3.1/901=2, 3197/4.6=1...(4) QD2 LEU 89 + H ALA 63 OK 10 100 - 10 - 3.1/901=2, 3197/4.6=1...(4) ?HB3 LEU 73 - H ALA 363 lone 6 95 - 7 - 2261/4.6=2, 887/4.6=1 ?HB3 LEU 73 - H ALA 63 lone 4 95 - 4 - 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 = 0.93: HG2 GLN 64 + H GLN 64 OK 76 100 - 76 - 4.8=38, 3.0/909=13...(15) HG2 GLN 64 + H GLN 364 OK 72 100 - 72 - 2339=16, 1.8/908=12...(24) HG2 GLN 71 - H GLN 364 OK 13 89 - 15 - 2614/3.6=3, 895/4.3=2...(7) HG2 GLN 71 - H GLN 64 OK 13 89 - 15 - 2614/3.5=3, 159/2.9=1...(7) HA ARG 44 - H GLN 364 OK 12 97 - 13 - 1844=1, 895/4.3=1, 159/3.0=1 HA ARG 44 - H GLN 64 OK 12 97 - 13 - 1844=1, 159/2.9=1 QB PRO 40 - H GLN 64 lone 7 95 - 7 - 162/3.6=1 QB PRO 40 - H GLN 364 lone 7 95 - 7 - HB3 ASP 120 - H GLN 64 lone 3 100 - 3 - HB3 ASP 120 - H GLN 364 lone 3 100 - 3 - 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 76 100 - 76 - 4.8=40, 3.0/909=13...(15) HG3 GLN 64 + H GLN 364 OK 71 100 - 72 - 2351=15, 1.8/907=12...(22) QB GLU 90 - H GLN 64 lone 10 99 - 9 - 376/3.6=1, 3.4/180=1...(4) QB GLU 90 - H GLN 364 lone 9 99 - 9 - 3.4/180=1, 376/4.0=1...(4) HG3 GLN 71 - H GLN 364 poor 7 63 - 12 - 2616/3.6=2, 1.8/907=2, 2.5/910=1 HG3 GLN 71 - H GLN 64 poor 7 63 - 12 - 1.8/907=2, 2616/3.5=2...(4) HG2 GLU 113 - H GLN 364 lone 6 96 - 6 - 3841/3.6=1, 896/4.3=1 HG2 GLU 113 - H GLN 64 lone 5 96 - 5 - 3841/3.5=1 HG2 GLN 59 - H GLN 364 lone 5 71 - 7 - 2.5/2214=1, 3.8/2215=1 HG2 GLN 59 - H GLN 64 lone 5 71 - 6 - 2.5/2214=1, 3.8/2215=1 HG3 GLN 59 - H GLN 364 lone 5 63 - 7 - 2.5/2214=1, 896/4.3=1 HG3 GLN 59 - H GLN 64 lone 4 63 - 7 - 2.5/2214=1, 3.8/2215=1 Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 2 out of 30 assignments used, quality = 0.93: HB2 GLN 64 + H GLN 64 OK 84 100 - 84 - 3.6=70, 1.8/910=11...(14) HB2 GLN 64 + H GLN 364 OK 59 100 - 59 - 2343=9, 3.0/908=8...(21) HG2 PRO 97 - H GLN 64 lone 6 100 - 6 - 3430/6.7=3 HG2 PRO 97 - H GLN 364 lone 6 100 - 6 - 3430/6.9=2 HG2 PRO 40 - H GLN 64 lone 5 85 - 6 - 1565/6.7=1 HG2 PRO 40 - H GLN 364 lone 5 85 - 5 - 1565/6.9=1 HB2 LEU 89 - H GLN 364 lone 3 83 - 3 - HB2 LEU 89 - H GLN 64 lone 3 83 - 3 - HG2 PRO 58 - H GLN 64 lone 2 71 - 3 - QB GLN 107 - H GLN 64 lone 2 95 - 2 - HG2 PRO 58 - H GLN 364 lone 2 71 - 3 - QB GLN 107 - H GLN 364 lone 2 95 - 2 - HB VAL 119 - H GLN 64 lone 1 90 - 1 - HB VAL 119 - H GLN 364 lone 1 90 - 1 - HG3 GLU 114 - H GLN 64 lone 1 90 - 1 - HG3 GLU 114 - H GLN 364 lone 1 90 - 1 - HB2 PRO 38 - H GLN 64 lone 1 85 - 1 - QG GLU 54 - H GLN 64 lone 1 78 - 1 - HB2 PRO 38 - H GLN 364 lone 1 85 - 1 - QG GLU 54 - H GLN 364 lone 1 78 - 1 - HG3 GLU 76 - H GLN 64 lone 1 100 - 1 - HG3 GLU 76 - H GLN 364 lone 1 100 - 1 - HG3 GLU 85 - H GLN 64 lone 0 65 - 1 - HG3 GLU 85 - H GLN 364 lone 0 65 - 1 - QG GLU 125 - H GLN 64 lone 0 87 - 0 - QG GLU 125 - H GLN 364 lone 0 87 - 0 - HB2 PRO 126 - H GLN 64 lone 0 68 - 0 - HB2 PRO 126 - H GLN 364 lone 0 68 - 0 - HG2 GLU 41 - H GLN 364 lone 0 57 - 0 - HG2 GLU 41 - H GLN 64 lone 0 57 - 0 - Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.23 A): 2 out of 26 assignments used, quality = 0.95: HB3 GLN 64 + H GLN 64 OK 87 100 - 87 - 3.6=72, 1.8/909=16...(13) HB3 GLN 64 + H GLN 364 OK 60 100 - 61 - 1.8/909=11, 3.0/908=8...(20) HB2 GLU 60 - H GLN 364 OK 13 97 - 13 - 3.0/2247=2, 4.4/173=2 QB GLU 67 - H GLN 364 OK 13 92 - 14 - ~2454=2, ~2453=1...(5) QB GLU 67 - H GLN 64 OK 13 92 - 14 - ~2454=2, ~2453=1...(5) HB2 GLU 60 - H GLN 64 OK 12 97 - 13 - 3.0/2247=2, 4.4/173=1 QB GLN 71 - H GLN 64 OK 11 100 - 11 - 2.5/907=2, 2323/3.6=1...(4) QB GLN 71 - H GLN 364 OK 11 100 - 11 - 2.5/907=2, 2347=1...(4) QG GLU 90 - H GLN 64 lone 6 100 - 6 - 2.1/908=1 QG GLU 53 - H GLN 364 lone 6 90 - 7 - QG GLU 53 - H GLN 64 lone 6 90 - 7 - QG GLU 90 - H GLN 364 lone 6 100 - 6 - 2.1/908=1 HB2 LEU 68 - H GLN 64 lone 5 68 - 7 - 3.1/2513=3 HB2 LEU 68 - H GLN 364 lone 5 68 - 7 - 3.1/2513=3 QB GLN 59 - H GLN 364 lone 5 65 - 7 - 2.5/2215=1, 3.3/161=1 QB GLN 59 - H GLN 64 lone 5 65 - 7 - 2.5/2215=1, 3.3/161=1 HG3 PRO 40 - H GLN 64 lone 3 68 - 4 - HG3 PRO 40 - H GLN 364 lone 3 68 - 4 - HB2 LEU 118 - H GLN 64 lone 2 90 - 3 - 3.1/3923=1 HB2 LEU 118 - H GLN 364 lone 2 90 - 3 - 3.1/3923=1 HG3 MET 83 - H GLN 364 lone 1 95 - 2 - HG3 MET 83 - H GLN 64 lone 1 95 - 2 - QB GLU 85 - H GLN 364 lone 1 93 - 1 - QB GLU 85 - H GLN 64 lone 1 93 - 1 - QB GLU 114 - H GLN 364 lone 1 76 - 1 - QB GLU 114 - H GLN 64 lone 1 76 - 1 - Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 2 out of 16 assignments used, quality = 0.84: QB ALA 63 + H GLN 64 OK 76 99 - 77 - 3.5=67, 900/4.7=9...(7) QB ALA 63 + H GLN 364 OK 35 99 - 35 - 1697=10, 2.9/180=6...(9) HB3 LEU 122 - H GLN 64 lone 5 95 - 5 - 2326/4.8=1 HB3 LEU 122 - H GLN 364 lone 5 95 - 5 - 2326/5.0=1 HB2 LEU 96 - H GLN 64 lone 5 96 - 5 - HB2 LEU 96 - H GLN 364 lone 4 96 - 5 - HG12 ILE 100 - H GLN 64 lone 2 81 - 2 - HG12 ILE 100 - H GLN 364 lone 2 81 - 2 - QG ARG 108 - H GLN 64 lone 1 63 - 1 - QG ARG 108 - H GLN 364 lone 1 63 - 1 - HG3 ARG 70 - H GLN 364 lone 1 63 - 1 - HG3 ARG 70 - H GLN 64 lone 1 63 - 1 - HB3 ARG 78 - H GLN 64 lone 0 63 - 1 - HB3 ARG 78 - H GLN 364 lone 0 63 - 1 - ?HB3 LEU 73 - H GLN 364 lone 0 55 - 1 - ?HB3 LEU 73 - H GLN 64 lone 0 55 - 1 - 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, 3.6/396=5...(6) HG2 GLN 64 + HE21 GLN 364 OK 60 100 - 60 - 2337=12, 1.8/3627=10...(15) QB PRO 40 - HE21 GLN 64 lone 9 99 - 9 - ~1565=4, 921/1.7=2 QB PRO 40 - HE21 GLN 364 lone 9 99 - 9 - ~1565=4, 921/1.7=2 HA ARG 44 - HE21 GLN 364 lone 6 100 - 6 - 1846=1 HA ARG 44 - HE21 GLN 64 lone 6 100 - 6 - 1846=1 HG2 GLN 71 - HE21 GLN 364 lone 6 73 - 9 - 1.8/913=1, 921/1.7=1 HG2 GLN 71 - HE21 GLN 64 lone 6 73 - 8 - 1.8/913=1, 921/1.7=1 HB3 ASP 120 - HE21 GLN 364 lone 2 97 - 2 - HB3 ASP 120 - HE21 GLN 64 lone 2 97 - 2 - 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, 1.8/912=12...(15) QB GLU 90 - HE21 GLN 364 lone 7 100 - 7 - 922/1.7=1, 376/4.6=1...(4) QB GLU 90 - HE21 GLN 64 lone 7 100 - 7 - 922/1.7=1, 376/4.6=1...(4) HG3 GLN 71 - HE21 GLN 364 lone 7 78 - 9 - 2613/3.5=1, 1.8/912=1, 922/1.7=1 HG3 GLN 71 - HE21 GLN 64 lone 6 78 - 8 - 2613/3.5=1, 1.8/912=1, 922/1.7=1 HG2 GLU 113 - HE21 GLN 364 lone 3 99 - 3 - HG2 GLU 113 - HE21 GLN 64 lone 3 99 - 3 - HG3 GLN 59 - HE21 GLN 364 lone 2 78 - 3 - HG3 GLN 59 - HE21 GLN 64 lone 2 78 - 2 - 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 39 93 - 42 - 1.8/2242=11, 2238=11...(9) HG3 GLU 60 + HE21 GLN 64 OK 38 93 - 41 - 1.8/2242=11, 2238=10...(9) HG2 GLU 67 + HE21 GLN 64 OK 14 99 - 14 - 923/1.7=4, 2454/5.1=3...(4) HG2 GLU 67 + HE21 GLN 364 OK 14 99 - 14 - 923/1.7=4, 2455/3.5=2...(4) HB2 PRO 58 - HE21 GLN 364 lone 6 71 - 9 - ~1565=3, 923/1.7=2 HB2 PRO 58 - HE21 GLN 64 lone 6 71 - 9 - ~1565=3, 923/1.7=2 HG2 GLN 101 - HE21 GLN 364 lone 5 99 - 5 - 923/1.7=2 HG2 GLN 101 - HE21 GLN 64 lone 5 99 - 5 - 923/1.7=2 QG GLU 99 - HE21 GLN 364 lone 2 57 - 3 - QG GLU 99 - HE21 GLN 64 lone 2 57 - 3 - HG2 GLU 76 - HE21 GLN 364 lone 1 85 - 1 - HG2 GLU 76 - HE21 GLN 64 lone 1 85 - 1 - HG2 GLU 114 - HE21 GLN 364 lone 1 78 - 1 - HG2 GLU 114 - HE21 GLN 64 lone 1 78 - 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 84 100 - 84 - 4.6=69, 3.0/912=16...(9) HB3 GLN 64 + HE21 GLN 364 OK 68 100 - 69 - 3.0/3627=11, 3.0/912=11...(16) HB2 GLU 60 + HE21 GLN 364 OK 45 97 - 47 - 3.0/2242=11, 1.8/916=11...(9) HB2 GLU 60 - HE21 GLN 64 OK 44 97 - 46 - 1.8/916=11, 3.0/2242=11...(9) QB GLU 67 - HE21 GLN 64 OK 13 92 - 15 - 2.5/914=4, ~923=3...(6) QB GLU 67 - HE21 GLN 364 OK 13 92 - 15 - 2.5/914=4, ~923=3...(5) QB GLN 71 - HE21 GLN 364 OK 13 100 - 13 - 1345/3.5=2, 2335/3.5=2...(6) QB GLN 71 - HE21 GLN 64 OK 13 100 - 13 - 1345/3.5=2, 2335/3.5=2...(6) HB2 LEU 118 - HE21 GLN 364 OK 11 90 - 12 - 3.0/3911=3, 1.8/918=3, ~927=2 HB2 LEU 68 - HE21 GLN 364 OK 11 68 - 17 - 3.1/2512=5, ~929=3...(7) HB2 LEU 68 - HE21 GLN 64 OK 11 68 - 17 - 3.1/2512=5, ~929=3...(7) HB2 LEU 118 - HE21 GLN 64 OK 11 90 - 12 - 3.0/3911=3, 1.8/918=3, ~927=2 QG GLU 53 - HE21 GLN 64 OK 10 90 - 11 - 2078/1772=2, 2078/1772=2 QG GLU 53 - HE21 GLN 364 OK 10 90 - 11 - 2078/1772=2, 2078/1772=2 QG GLU 90 - HE21 GLN 64 lone 8 100 - 8 - 3201/3.5=2, 2.1/913=1, ~922=1 QG GLU 90 - HE21 GLN 364 lone 8 100 - 8 - 3201/3.5=2, 2.1/913=1, ~922=1 HG3 PRO 40 - HE21 GLN 64 poor 8 68 - 12 - ~1565=6, 2.2/912=2, ~921=2 HG3 PRO 40 - HE21 GLN 364 poor 8 68 - 12 - ~1565=6, 2.2/912=2, ~921=1 QB GLN 59 - HE21 GLN 364 lone 2 65 - 4 - QB GLN 59 - HE21 GLN 64 lone 2 65 - 3 - QB GLU 85 - HE21 GLN 364 lone 2 93 - 2 - QB GLU 85 - HE21 GLN 64 lone 2 93 - 2 - HG3 MET 83 - HE21 GLN 364 lone 1 95 - 1 - HG3 MET 83 - HE21 GLN 64 lone 1 95 - 1 - QB GLU 114 - HE21 GLN 364 lone 1 76 - 2 - QB GLU 114 - HE21 GLN 64 lone 1 76 - 2 - Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.27 A): 2 out of 28 assignments used, quality = 0.68: HB3 GLU 60 + HE21 GLN 364 OK 44 100 - 44 - 3.0/2242=12, 3.0/2238=11...(9) HB3 GLU 60 + HE21 GLN 64 OK 43 100 - 43 - 3.0/2242=12, 3.0/2238=11...(9) HB3 PRO 97 - HE21 GLN 364 poor 9 63 - 15 - ~3430=11, 925/1.7=2, 3.0/3428=1 HB3 PRO 97 - HE21 GLN 64 poor 9 63 - 15 - ~3430=11, 925/1.7=2, 3.0/3428=1 QB GLU 54 - HE21 GLN 364 lone 4 97 - 4 - QB GLU 54 - HE21 GLN 64 lone 4 97 - 4 - HG LEU 93 - HE21 GLN 364 lone 3 97 - 3 - 5.2/188=1 HG LEU 93 - HE21 GLN 64 lone 3 97 - 3 - 5.2/188=1 HB2 GLU 113 - HE21 GLN 364 lone 3 97 - 3 - HB2 GLU 113 - HE21 GLN 64 lone 2 97 - 2 - HB3 PRO 98 - HE21 GLN 364 lone 1 87 - 2 - HB3 PRO 98 - HE21 GLN 64 lone 1 87 - 2 - QB GLU 76 - HE21 GLN 364 lone 1 90 - 1 - QB GLU 76 - HE21 GLN 64 lone 1 90 - 1 - HB2 ARG 103 - HE21 GLN 64 lone 1 97 - 1 - HB2 ARG 103 - HE21 GLN 364 lone 1 97 - 1 - HB2 GLU 81 - HE21 GLN 364 lone 1 99 - 1 - HB2 GLU 81 - HE21 GLN 64 lone 1 99 - 1 - QB GLN 82 - HE21 GLN 364 lone 1 99 - 1 - QB GLN 82 - HE21 GLN 64 lone 1 99 - 1 - QG PRO 75 - HE21 GLN 364 lone 1 83 - 1 - QG PRO 75 - HE21 GLN 64 lone 1 83 - 1 - QB ARG 70 - HE21 GLN 364 lone 1 63 - 1 - QB ARG 70 - HE21 GLN 64 lone 1 63 - 1 - HB2 PRO 109 - HE21 GLN 364 lone 1 90 - 1 - HB2 PRO 109 - HE21 GLN 64 lone 1 90 - 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 = 0.88: QB ALA 63 + HE21 GLN 364 OK 38 100 - 38 - 2321/3.5=10, 3.5/188=9...(9) QB ALA 63 + HE21 GLN 64 OK 36 100 - 36 - 3.5/188=10, 2321/3.5=10...(7) HB3 LEU 122 + HE21 GLN 364 OK 26 83 - 32 - 926/1.7=4, 3.0/3984=4...(10) HB3 LEU 122 + HE21 GLN 64 OK 26 83 - 31 - 926/1.7=4, 3.0/3984=4...(10) HB2 LEU 96 + HE21 GLN 364 OK 25 100 - 25 - ~3348=14, 926/1.7=5...(6) HB2 LEU 96 + HE21 GLN 64 OK 25 100 - 25 - ~3348=14, 926/1.7=5...(5) HG12 ILE 100 - HE21 GLN 364 lone 4 63 - 7 - 926/1.7=1 HG12 ILE 100 - HE21 GLN 64 lone 4 63 - 7 - 926/1.7=1 QB ALA 117 - HE21 GLN 364 lone 2 65 - 4 - QB ALA 117 - HE21 GLN 64 lone 2 65 - 4 - HB3 ARG 78 - HE21 GLN 64 lone 2 81 - 2 - HB3 ARG 78 - HE21 GLN 364 lone 2 81 - 2 - QG ARG 108 - HE21 GLN 64 lone 2 81 - 2 - QG ARG 108 - HE21 GLN 364 lone 2 81 - 2 - HG3 ARG 70 - HE21 GLN 364 lone 1 81 - 2 - HG3 ARG 70 - HE21 GLN 64 lone 1 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): 6 out of 10 assignments used, quality = 0.66: QB ALA 55 + HE21 GLN 364 OK 27 99 - 28 - 927/1.7=10, 4.6/2122=5...(6) QB ALA 55 + HE21 GLN 64 OK 27 99 - 28 - 927/1.7=10, 4.6/2122=5...(6) HB3 LEU 118 + HE21 GLN 364 OK 11 68 - 16 - 3.0/3911=5, 927/1.7=5, 1.8/915=1 HB3 LEU 118 + HE21 GLN 64 OK 11 68 - 16 - 3.0/3911=5, 927/1.7=5, 1.8/915=1 QB ALA 102 + HE21 GLN 364 OK 10 99 - 10 - 927/1.7=4, 2.1/396=2, ~394=2 QB ALA 102 + HE21 GLN 64 OK 10 99 - 10 - 927/1.7=4, 2.1/396=2, ~394=2 QB ALA 42 - HE21 GLN 64 lone 3 100 - 3 - 927/1.7=1 QB ALA 42 - HE21 GLN 364 lone 3 100 - 3 - 927/1.7=1 ?HB3 LEU 73 - HE21 GLN 364 lone 1 71 - 2 - ?HB3 LEU 73 - HE21 GLN 64 lone 1 71 - 2 - 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 57 100 - 58 - 1770/1.7=19, 1772=18...(14) QG2 THR 56 + HE21 GLN 64 OK 57 100 - 57 - 1770/1.7=19, 1772=18...(14) HB2 LEU 73 + HE21 GLN 364 OK 16 71 - 22 - 1.8/920=10, ~929=7, 928/1.7=4 HB2 LEU 73 + HE21 GLN 64 OK 15 71 - 22 - 1.8/920=10, ~929=7, 928/1.7=4 ?HB3 LEU 73 - HE21 GLN 364 lone 5 90 - 6 - 928/1.7=1 ?HB3 LEU 73 - HE21 GLN 64 lone 5 90 - 6 - 928/1.7=1 HG3 GLN 91 - HE21 GLN 364 lone 2 100 - 2 - HG3 GLN 91 - HE21 GLN 64 lone 2 100 - 2 - Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 4 out of 6 assignments used, quality = 0.85: ?HB3 LEU 73 + HE21 GLN 364 OK 47 100 - 47 - 2327/3.5=20, 2328/4.6=17...(6) ?HB3 LEU 73 + HE21 GLN 64 OK 47 100 - 47 - 2327/3.5=20, 2328/4.6=17...(6) QD1 LEU 68 + HE21 GLN 364 OK 27 73 - 36 - 929/1.7=8, 2512=7...(9) QD1 LEU 68 + HE21 GLN 64 OK 26 73 - 36 - 929/1.7=7, 2512=7...(9) QD2 LEU 87 - HE21 GLN 364 lone 4 73 - 6 - 2328/4.6=2, 2327/3.5=2 QD2 LEU 87 - HE21 GLN 64 lone 4 73 - 6 - 2328/4.6=2, 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=14, 912/1.7=12...(15) QB PRO 40 - HE22 GLN 64 OK 13 99 - 13 - 2.2/1565=6, 912/1.7=2 QB PRO 40 - HE22 GLN 364 OK 13 99 - 13 - 2.2/1565=6, 912/1.7=2 HG2 GLN 71 - HE22 GLN 364 poor 7 73 - 10 - 912/1.7=1, 1.8/922=1...(4) HG2 GLN 71 - HE22 GLN 64 lone 7 73 - 10 - 912/1.7=1, 1.8/922=1...(4) HA ARG 44 - HE22 GLN 364 lone 7 100 - 7 - 1846/1.7=2 HA ARG 44 - HE22 GLN 64 lone 7 100 - 7 - 1846/1.7=2 HB3 ASP 120 - HE22 GLN 364 lone 3 97 - 3 - HB3 ASP 120 - HE22 GLN 64 lone 3 97 - 3 - 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=16, 1.8/2336=13...(15) QB GLU 90 - HE22 GLN 364 lone 8 100 - 8 - 913/1.7=1, 376/4.6=1...(4) QB GLU 90 - HE22 GLN 64 lone 8 100 - 8 - 913/1.7=1, 376/4.6=1...(4) HG3 GLN 71 - HE22 GLN 364 lone 7 78 - 9 - 2613/3.5=1, 913/1.7=1, 1.8/921=1 HG3 GLN 71 - HE22 GLN 64 lone 7 78 - 9 - 2613/3.5=1, 913/1.7=1, 1.8/921=1 HG2 GLU 113 - HE22 GLN 364 lone 4 99 - 4 - HG2 GLU 113 - HE22 GLN 64 lone 4 99 - 4 - HG3 GLN 59 - HE22 GLN 364 lone 2 78 - 2 - HG3 GLN 59 - HE22 GLN 64 lone 2 78 - 2 - 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): 4 out of 18 assignments used, quality = 0.67: HG3 GLU 60 + HE22 GLN 364 OK 33 81 - 41 - 914/1.7=11, 2237=9...(10) HG3 GLU 60 + HE22 GLN 64 OK 32 81 - 40 - 914/1.7=11, 2237=9...(10) HG2 GLU 67 + HE22 GLN 64 OK 15 100 - 15 - 914/1.7=4, 2454/5.1=3...(4) HG2 GLU 67 + HE22 GLN 364 OK 15 100 - 15 - 914/1.7=4, 2455/3.5=3...(4) HB2 PRO 58 - HE22 GLN 64 lone 8 87 - 9 - 2.3/1565=5, 914/1.7=2 HB2 PRO 58 - HE22 GLN 364 lone 8 87 - 9 - 2.3/1565=5, 914/1.7=2 HG2 GLN 101 - HE22 GLN 364 lone 7 100 - 7 - 914/1.7=1, 3505/3348=1 HG2 GLN 101 - HE22 GLN 64 lone 7 100 - 7 - 914/1.7=1, 3505/3348=1 HG2 GLU 114 - HE22 GLN 364 lone 1 92 - 1 - HG2 GLU 114 - HE22 GLN 64 lone 1 92 - 1 - HG2 GLU 76 - HE22 GLN 364 lone 1 96 - 1 - HG2 GLU 76 - HE22 GLN 64 lone 1 96 - 1 - HB2 PRO 98 - HE22 GLN 364 lone 1 73 - 1 - HB2 PRO 98 - HE22 GLN 64 lone 1 73 - 1 - HG2 GLU 85 - HE22 GLN 364 lone 1 92 - 1 - HG2 GLU 85 - HE22 GLN 64 lone 1 92 - 1 - QG GLN 105 - HE22 GLN 364 lone 1 71 - 1 - QG GLN 105 - HE22 GLN 64 lone 1 71 - 1 - Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.35 A): 4 out of 26 assignments used, quality = 0.99: HB3 GLN 64 + HE22 GLN 64 OK 92 100 - 93 - 4.6=85, 2335/3.5=15...(9) HB3 GLN 64 + HE22 GLN 364 OK 73 100 - 74 - 3.0/2353=13, 3.0/2336=13...(16) HB2 GLU 60 + HE22 GLN 364 OK 48 97 - 50 - 3.0/2237=12, ~916=9...(10) HB2 GLU 60 + HE22 GLN 64 OK 47 97 - 49 - 3.0/2237=11, ~916=9...(10) QB GLU 67 - HE22 GLN 64 OK 15 92 - 16 - 2.5/923=4, ~914=3...(7) QB GLU 67 - HE22 GLN 364 OK 15 92 - 16 - 2.5/923=4, ~914=3...(6) QB GLN 71 - HE22 GLN 364 OK 15 100 - 15 - 1345/3.5=2, 2335/3.5=2...(6) QB GLN 71 - HE22 GLN 64 OK 15 100 - 15 - 1345/3.5=2, 2335/3.5=2...(7) HB2 LEU 68 - HE22 GLN 364 OK 14 68 - 21 - 3.1/929=5, ~2512=4...(8) HB2 LEU 68 - HE22 GLN 64 OK 14 68 - 21 - 3.1/929=5, ~2512=4...(8) HB2 LEU 118 - HE22 GLN 364 OK 11 90 - 12 - 1.8/927=4, ~3911=3...(4) HB2 LEU 118 - HE22 GLN 64 OK 11 90 - 12 - 1.8/927=3, ~3911=3...(4) HG3 PRO 40 - HE22 GLN 64 OK 11 68 - 16 - 1.8/1565=9, 2.2/921=2, ~912=2 HG3 PRO 40 - HE22 GLN 364 OK 11 68 - 16 - 1.8/1565=9, 2.2/921=2, ~912=1 QG GLU 53 - HE22 GLN 64 poor 10 90 - 11 - 2078/1770=2, 2078/1770=2...(4) QG GLU 53 - HE22 GLN 364 poor 10 90 - 11 - 2078/1770=2, 2078/1770=2...(4) QG GLU 90 - HE22 GLN 64 lone 9 100 - 9 - 3201/3.5=2, 2.1/922=2, ~913=1 QG GLU 90 - HE22 GLN 364 lone 9 100 - 9 - 3201/3.5=2, 2.1/922=2, ~913=1 QB GLN 59 - HE22 GLN 364 lone 3 65 - 4 - QB GLN 59 - HE22 GLN 64 lone 3 65 - 4 - QB GLU 85 - HE22 GLN 64 lone 2 93 - 2 - QB GLU 85 - HE22 GLN 364 lone 2 93 - 2 - QB GLU 114 - HE22 GLN 364 lone 2 76 - 2 - QB GLU 114 - HE22 GLN 64 lone 2 76 - 2 - HG3 MET 83 - HE22 GLN 364 lone 2 95 - 2 - HG3 MET 83 - HE22 GLN 64 lone 2 95 - 2 - Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 6 out of 24 assignments used, quality = 0.79: HB3 GLU 60 + HE22 GLN 364 OK 35 76 - 46 - 3.0/2237=12, ~2242=9...(10) HB3 GLU 60 + HE22 GLN 64 OK 34 76 - 45 - 3.0/2237=12, ~2242=8...(10) HG LEU 68 + HE22 GLN 364 OK 17 96 - 18 - 2.1/929=6, ~2512=5...(5) HG LEU 68 + HE22 GLN 64 OK 17 96 - 18 - 2.1/929=5, ~2512=5...(5) HB3 PRO 97 + HE22 GLN 364 OK 16 99 - 16 - 2.3/3430=13, 916/1.7=2, ~3428=1 HB3 PRO 97 + HE22 GLN 64 OK 16 99 - 16 - 2.3/3430=12, 916/1.7=2, ~3428=1 HG3 GLN 101 - HE22 GLN 364 lone 4 71 - 6 - 1.8/923=2, ~914=1 HG3 GLN 101 - HE22 GLN 64 lone 4 71 - 6 - 1.8/923=2, ~914=1 HB2 GLN 101 - HE22 GLN 364 lone 4 60 - 6 - 3.0/923=2 HB2 GLN 101 - HE22 GLN 64 lone 4 60 - 6 - 3.0/923=2 QB GLU 99 - HE22 GLN 364 lone 3 87 - 4 - QB GLU 99 - HE22 GLN 64 lone 3 87 - 4 - QB GLU 54 - HE22 GLN 364 lone 3 97 - 3 - QB GLU 54 - HE22 GLN 64 lone 3 97 - 3 - HB2 GLU 113 - HE22 GLN 364 lone 3 97 - 3 - HB2 GLU 113 - HE22 GLN 64 lone 3 97 - 3 - QG PRO 38 - HE22 GLN 364 lone 1 87 - 1 - QG PRO 38 - HE22 GLN 64 lone 1 87 - 1 - 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 - HB2 GLU 41 - HE22 GLN 364 lone 0 73 - 1 - HB2 GLU 41 - HE22 GLN 64 lone 0 73 - 1 - Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 4.82 A): 6 out of 18 assignments used, quality = 0.88: QB ALA 63 + HE22 GLN 364 OK 38 100 - 39 - 2321/3.5=10, 3.5/388=8...(9) QB ALA 63 + HE22 GLN 64 OK 36 100 - 37 - 2321/3.5=10, 911/6.7=10...(7) HB2 LEU 96 + HE22 GLN 364 OK 28 100 - 28 - 3.1/3348=15, 917/1.7=5...(6) HB2 LEU 96 + HE22 GLN 64 OK 28 100 - 28 - 3.1/3348=15, 917/1.7=5...(6) HB3 LEU 122 + HE22 GLN 364 OK 22 83 - 27 - 917/1.7=5, 2326/3.5=4...(10) HB3 LEU 122 + HE22 GLN 64 OK 22 83 - 26 - 917/1.7=5, 2326/3.5=4...(10) HG12 ILE 100 - HE22 GLN 364 lone 6 63 - 10 - 3469/3348=2, 3469/3348=2...(4) HG12 ILE 100 - HE22 GLN 64 lone 6 63 - 10 - 3469/3348=2, 3469/3348=2...(4) HB3 ARG 78 - HE22 GLN 64 lone 3 81 - 4 - HB3 ARG 78 - HE22 GLN 364 lone 3 81 - 4 - QB ALA 117 - HE22 GLN 64 lone 2 65 - 3 - QB ALA 117 - HE22 GLN 364 lone 2 65 - 3 - QG ARG 108 - HE22 GLN 64 lone 2 81 - 2 - QG ARG 108 - HE22 GLN 364 lone 1 81 - 2 - HG3 ARG 70 - HE22 GLN 64 lone 1 81 - 2 - HG3 ARG 70 - HE22 GLN 364 lone 1 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 = 0.52: QB ALA 55 + HE22 GLN 364 OK 23 95 - 24 - 918/1.7=10, 2.1/184=4...(6) QB ALA 55 + HE22 GLN 64 OK 22 95 - 24 - 918/1.7=10, 2.1/184=4...(6) HB3 LEU 118 + HE22 GLN 364 OK 10 83 - 13 - 918/1.7=4, ~3911=3...(4) HB3 LEU 118 + HE22 GLN 64 OK 10 83 - 12 - 918/1.7=4, ~3911=3...(4) QB ALA 102 - HE22 GLN 364 lone 9 100 - 9 - 918/1.7=4, 2.1/394=2, ~396=1 QB ALA 102 - HE22 GLN 64 lone 9 100 - 9 - 918/1.7=4, 2.1/394=2, ~396=1 QB ALA 42 - HE22 GLN 64 lone 2 100 - 2 - QB ALA 42 - HE22 GLN 364 lone 2 100 - 2 - ?HB3 LEU 73 - HE22 GLN 364 lone 1 70 - 2 - ?HB3 LEU 73 - HE22 GLN 64 lone 1 70 - 2 - Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 4 out of 8 assignments used, quality = 0.89: QG2 THR 56 + HE22 GLN 364 OK 62 100 - 62 - 1770=23, 1772/1.7=22...(12) QG2 THR 56 + HE22 GLN 64 OK 62 100 - 62 - 1770=23, 1772/1.7=22...(12) HB2 LEU 73 + HE22 GLN 364 OK 15 71 - 21 - 1.8/929=9, ~920=7, 919/1.7=4 HB2 LEU 73 + HE22 GLN 64 OK 15 71 - 21 - 1.8/929=9, ~920=7, 919/1.7=4 ?HB3 LEU 73 - HE22 GLN 364 lone 4 90 - 4 - 919/1.7=2 ?HB3 LEU 73 - HE22 GLN 64 lone 4 90 - 4 - 919/1.7=2 HG3 GLN 91 - HE22 GLN 364 lone 2 100 - 2 - HG3 GLN 91 - HE22 GLN 64 lone 2 100 - 2 - 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 49 100 - 49 - 2327/3.5=20, 2328/4.6=17...(6) ?HB3 LEU 73 + HE22 GLN 64 OK 48 100 - 48 - 2327/3.5=20, 2328/4.6=17...(6) QD1 LEU 68 + HE22 GLN 364 OK 33 89 - 37 - 2512/1.7=8, 2499/3.5=8...(10) QD1 LEU 68 + HE22 GLN 64 OK 32 89 - 36 - 2512/1.7=8, 2499/3.5=8...(10) 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 83 99 - 84 - 3.9=69, 1.8/933=12...(12) HB2 LEU 65 + H LEU 365 OK 66 99 - 66 - 2384=11, 1.8/933=10...(22) HB2 LEU 93 - H LEU 365 lone 7 78 - 9 - 4.0/201=2, 176/4.0=1...(4) HB2 LEU 93 - H LEU 65 lone 7 78 - 9 - 4.0/201=2, 176/3.9=1...(4) HG LEU 122 - H LEU 365 lone 4 87 - 5 - 4.3/207=1, 3.0/934=1 HG LEU 122 - H LEU 65 lone 4 87 - 5 - 4.3/207=1, 3.0/934=1 HG LEU 118 - H LEU 365 lone 3 87 - 4 - HG LEU 118 - H LEU 65 lone 3 87 - 4 - QB ARG 70 - H LEU 365 lone 3 68 - 4 - QB ARG 70 - H LEU 65 lone 3 68 - 4 - HB3 GLN 101 - H LEU 365 lone 2 100 - 2 - HB3 GLN 101 - H LEU 65 lone 2 100 - 2 - HB VAL 104 - H LEU 365 lone 2 95 - 2 - HB3 GLU 81 - H LEU 365 lone 2 95 - 2 - HB VAL 104 - H LEU 65 lone 2 95 - 2 - HB3 GLU 81 - H LEU 65 lone 2 95 - 2 - HB2 GLU 53 - H LEU 365 lone 1 81 - 1 - HB2 GLU 53 - H LEU 65 lone 1 81 - 1 - QB ARG 46 - H LEU 365 lone 1 63 - 1 - QB ARG 123 - H LEU 365 lone 1 81 - 1 - QB ARG 46 - H LEU 65 lone 1 63 - 1 - QB ARG 123 - H LEU 65 lone 1 81 - 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 = 0.89: HB2 GLN 64 + H LEU 65 OK 71 97 - 73 - 4.3=58, 1.8/2348=14...(8) HB2 GLN 64 + H LEU 365 OK 51 97 - 52 - 2344=11, 1.8/2348=9...(10) HB2 LEU 89 + H LEU 365 OK 12 65 - 18 - 1.8/933=3, 4.3/202=3...(7) HB2 LEU 89 + H LEU 65 OK 11 65 - 17 - 1.8/933=3, 4.3/202=2...(7) HB VAL 119 - H LEU 365 lone 6 76 - 8 - 3960/2.9=2, ~1759=1...(4) HB VAL 119 - H LEU 65 lone 6 76 - 8 - 3960/3.0=2, ~1759=1...(4) QB GLN 107 - H LEU 65 lone 3 99 - 3 - 4.7/3665=2 QB GLN 107 - H LEU 365 lone 3 99 - 3 - 4.7/3665=1 HG2 PRO 97 - H LEU 65 lone 3 98 - 3 - HG2 PRO 97 - H LEU 365 lone 3 98 - 3 - HG2 PRO 40 - H LEU 65 lone 2 68 - 3 - HG2 PRO 40 - H LEU 365 lone 2 68 - 3 - HB2 PRO 38 - H LEU 365 lone 2 68 - 2 - HB2 PRO 38 - H LEU 65 lone 2 68 - 2 - HB VAL 88 - H LEU 365 lone 1 57 - 2 - 2.1/8235=2 HB VAL 88 - H LEU 65 lone 1 57 - 2 - 2.1/8235=2 QG GLU 125 - H LEU 365 lone 1 97 - 1 - QG GLU 125 - H LEU 65 lone 1 97 - 1 - HG3 GLU 114 - H LEU 365 lone 1 76 - 1 - HG3 GLU 114 - H LEU 65 lone 1 76 - 1 - HG3 GLU 76 - H LEU 365 lone 1 98 - 1 - HG3 GLU 76 - H LEU 65 lone 1 98 - 1 - HB2 PRO 126 - H LEU 365 lone 0 85 - 1 - HB2 PRO 126 - H LEU 65 lone 0 85 - 1 - QG GLU 54 - H LEU 365 lone 0 60 - 1 - QG GLU 54 - H LEU 65 lone 0 60 - 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): 6 out of 22 assignments used, quality = 0.93: HB3 GLN 64 + H LEU 65 OK 76 100 - 76 - 4.3=58, 1.8/2344=15...(7) HB3 GLN 64 + H LEU 365 OK 52 100 - 53 - 2348=12, 1.8/931=10...(10) HB2 LEU 68 + H LEU 365 OK 14 85 - 16 - ~2378=5, 3.1/2535=4...(4) HB2 LEU 68 + H LEU 65 OK 14 85 - 16 - ~2378=5, 3.1/2535=4...(4) QB GLU 67 + H LEU 365 OK 12 78 - 15 - 2.5/2478=4, 2348=2...(5) QB GLU 67 + H LEU 65 OK 11 78 - 14 - 2.5/2478=4, 2348=2...(5) QB GLN 71 - H LEU 365 lone 9 100 - 9 - 2348=2, 2.5/939=2...(4) QB GLN 71 - H LEU 65 lone 9 100 - 9 - 2348=2, 2.5/939=2...(4) QG GLU 90 - H LEU 365 lone 5 100 - 5 - 4.4/202=2 QG GLU 90 - H LEU 65 lone 5 100 - 5 - 4.4/202=2 QG GLU 53 - H LEU 365 lone 4 98 - 4 - 2084/3.6=1 QG GLU 53 - H LEU 65 lone 4 98 - 4 - 2084/3.6=1 HB2 GLU 60 - H LEU 365 lone 4 87 - 4 - HB2 GLU 60 - H LEU 65 lone 4 87 - 4 - HG3 MET 83 - H LEU 365 lone 3 99 - 3 - 2954/4.4=1 HG3 MET 83 - H LEU 65 lone 3 99 - 3 - HB2 LEU 118 - H LEU 365 lone 2 76 - 3 - HB2 LEU 118 - H LEU 65 lone 2 76 - 3 - QB GLU 85 - H LEU 65 lone 1 81 - 1 - QB GLU 85 - H LEU 365 lone 1 81 - 1 - QB GLU 114 - H LEU 365 lone 1 57 - 1 - QB GLU 114 - H LEU 65 lone 1 57 - 1 - Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 2 out of 10 assignments used, quality = 0.99: HB3 LEU 65 + H LEU 65 OK 94 100 - 95 - 3.9=87, 1.8/930=17...(15) HB3 LEU 65 + H LEU 365 OK 74 100 - 74 - 2382=13, 1.8/930=13...(23) HB3 LEU 89 - H LEU 365 OK 21 87 - 24 - 4.3/202=3, 165/2.9=3...(10) HB3 LEU 89 - H LEU 65 OK 20 87 - 23 - 165/3.0=3, 4.3/202=3...(10) HB3 LEU 93 - H LEU 365 poor 10 87 - 11 - 4.0/201=2, 171/4.0=2...(5) HB3 LEU 93 - H LEU 65 poor 10 87 - 11 - 4.0/201=2, 171/3.9=2...(4) HB3 LEU 86 - H LEU 365 lone 6 95 - 6 - HB3 LEU 86 - H LEU 65 lone 6 95 - 6 - ?HB3 LEU 73 - H LEU 365 lone 2 83 - 2 - ?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 = 0.65: QB ALA 63 + H LEU 365 OK 41 100 - 42 - 1698=10, 3.5/181=8...(9) QB ALA 63 + H LEU 65 OK 41 100 - 41 - 911/4.7=13, 1698=10...(8) HB3 LEU 122 - H LEU 365 lone 7 83 - 8 - 3.0/207=2 HB3 LEU 122 - H LEU 65 lone 6 83 - 8 - 3.0/207=2 HG3 ARG 70 - H LEU 365 lone 5 81 - 6 - 3.0/2600=1, 3.0/2598=1 HG3 ARG 70 - H LEU 65 lone 5 81 - 6 - 3.0/2600=1, 3.0/2598=1 HB2 LEU 96 - H LEU 65 lone 4 100 - 4 - HB2 LEU 96 - H LEU 365 lone 4 100 - 4 - QG ARG 108 - H LEU 65 lone 3 81 - 4 - 3.3/3665=3 QB ALA 117 - H LEU 365 lone 3 65 - 5 - 2.9/202=1 QG ARG 108 - H LEU 365 lone 3 81 - 4 - 3.3/3665=2 QB ALA 117 - H LEU 65 lone 3 65 - 4 - 2.9/202=1 HG12 ILE 100 - H LEU 365 lone 2 63 - 4 - 8283/4.4=1 HG12 ILE 100 - H LEU 65 lone 2 63 - 4 - 8283/4.8=1 HB3 ARG 78 - H LEU 365 lone 1 81 - 1 - HB3 ARG 78 - H LEU 65 lone 1 81 - 1 - ?HB3 LEU 73 - H LEU 365 lone 0 56 - 1 - ?HB3 LEU 73 - H LEU 65 lone 0 56 - 1 - Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.51 A): 3 out of 10 assignments used, quality = 0.94: HG LEU 65 + H LEU 65 OK 71 100 - 71 - 4.9=37, 3.0/930=11...(12) HG LEU 65 + H LEU 365 OK 69 100 - 69 - 2.1/937=10, 3.0/930=9...(22) QD2 LEU 68 + H LEU 365 OK 30 99 - 30 - ~2378=7, 2505/4.0=6...(10) QD2 LEU 68 - H LEU 65 OK 29 99 - 30 - ~2378=7, 2505/3.9=6...(8) ?HB3 LEU 73 - H LEU 365 OK 18 100 - 18 - 2328/4.1=3, 1933/4.4=3...(6) ?HB3 LEU 73 - H LEU 65 OK 17 100 - 17 - 2328/4.3=3, 1933/4.8=3...(6) QG2 VAL 119 - H LEU 365 OK 11 99 - 11 - 1759/2.9=2, 3955/4.0=1...(5) QG2 VAL 119 - H LEU 65 OK 10 99 - 10 - 1759/3.0=2, 3955/3.9=1...(4) QD2 LEU 87 - H LEU 365 lone 7 73 - 10 - 2362/4.4=1, 2.1/936=1 QD2 LEU 87 - H LEU 65 lone 7 73 - 9 - 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 = 0.95: QD1 LEU 65 + H LEU 65 OK 81 100 - 81 - 4.8=51, 2.1/937=13...(12) QD1 LEU 65 + H LEU 365 OK 76 100 - 76 - 2400=14, 2.1/937=12...(22) QD2 LEU 89 - H LEU 365 OK 18 81 - 23 - 4.8/202=2, 3.1/933=2...(10) QD2 LEU 89 - H LEU 65 OK 18 81 - 22 - 4.8/202=2, 3.1/933=2...(10) QD1 LEU 84 - H LEU 365 OK 14 85 - 17 - 3027/4.6=3, 8323=3...(6) QD1 LEU 84 - H LEU 65 OK 14 85 - 17 - 3027/4.6=3, 8323=3...(7) ?HB3 LEU 73 - H LEU 365 poor 10 96 - 10 - 946/4.6=1, 167/2.9=1...(5) ?HB3 LEU 73 - H LEU 65 poor 10 96 - 10 - 946/4.6=2, 167/3.0=1...(6) QD1 LEU 87 - H LEU 365 poor 9 85 - 11 - 179/4.0=1, 173/4.0=1...(6) QD1 LEU 87 - H LEU 65 poor 9 85 - 11 - 179/3.9=1, 173/3.9=1...(5) QD2 LEU 45 - H LEU 365 lone 3 60 - 4 - QD2 LEU 45 - H LEU 65 lone 2 60 - 4 - 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 84 100 - 84 - 4.8=56, 3.1/930=14...(15) QD2 LEU 65 + H LEU 365 OK 78 100 - 79 - 2408=13, 168/2.9=13...(22) HG2 ARG 44 - H LEU 65 OK 21 97 - 22 - 168/3.0=3, 180/3.9=3...(9) HG2 ARG 44 - H LEU 365 OK 21 97 - 22 - 168/2.9=3, 180/4.0=3...(9) ?HB3 LEU 73 - H LEU 65 lone 3 83 - 3 - ?HB3 LEU 73 - H LEU 365 lone 3 83 - 3 - Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.06 A): 5 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + H LEU 365 OK 60 99 - 61 - 2315=18, 4.0/2293=7...(15) QD2 LEU 62 + H LEU 65 OK 59 99 - 60 - 2315=17, 4.0/2293=7...(15) QD1 LEU 73 + H LEU 365 OK 39 100 - 39 - 8281/4.4=6, 2374/4.4=6...(8) QD1 LEU 73 + H LEU 65 OK 39 100 - 39 - 2375/4.9=6, 8281/4.8=5...(7) HB3 ARG 44 + H LEU 365 OK 33 90 - 36 - 2374/4.4=5, 3.0/937=4...(13) HB3 ARG 44 - H LEU 65 OK 32 90 - 35 - 3.0/937=4, 2374/4.8=4...(13) ?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): 6 out of 10 assignments used, quality = 0.91: HG2 GLN 64 + H LEU 365 OK 62 90 - 69 - 1.8/2352=17, 2340=16...(11) HG2 GLN 64 + H LEU 65 OK 57 90 - 63 - 3.0/2344=17, 1.8/2352=15...(11) HA ARG 44 + H LEU 365 OK 14 76 - 19 - 3.0/938=3, 4.0/937=3...(9) HA ARG 44 + H LEU 65 OK 14 76 - 18 - 3.0/938=3, 4.0/937=3...(9) HG2 GLN 71 + H LEU 365 OK 14 100 - 14 - 2611/4.1=2, 162/4.1=2...(5) HG2 GLN 71 + H LEU 65 OK 13 100 - 13 - 2611/4.3=2, 159/3.6=2...(5) HB3 ASP 120 - H LEU 365 lone 4 98 - 4 - HB3 ASP 120 - H LEU 65 lone 4 98 - 4 - QB PRO 40 - H LEU 365 lone 4 68 - 6 - 162/4.1=1, 159/3.6=1 QB PRO 40 - H LEU 65 lone 4 68 - 6 - 162/4.3=1, 159/3.6=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 64 87 - 74 - 3.2/2447=13, 1.8/2439=12...(20) HD2 ARG 66 + H ARG 66 OK 56 87 - 65 - 6.2=29, 3.2/941=15...(12) HB3 PHE 92 + H ARG 366 OK 14 83 - 17 - 2360/5.0=3, 3233/5.0=3...(7) HB3 PHE 92 + H ARG 66 OK 13 83 - 16 - 2360/5.0=3, 3233/5.0=3...(6) HE2 LYS 80 + H ARG 366 OK 12 97 - 12 - 188/3.1=2, 184/3.0=2...(5) HE2 LYS 80 + H ARG 66 OK 12 97 - 12 - 184/3.0=2, 2868/3.3=2...(5) HD2 ARG 78 - H ARG 366 lone 2 99 - 2 - HD2 ARG 78 - H ARG 66 lone 2 99 - 2 - HB2 CYS 49 - H ARG 366 lone 2 97 - 2 - HB2 CYS 49 - H ARG 66 lone 2 97 - 2 - Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 4 out of 14 assignments used, quality = 0.93: QB ARG 66 + H ARG 66 OK 78 98 - 79 - 3.3=69, 3.9/210=8...(11) QB ARG 66 + H ARG 366 OK 60 98 - 61 - 2447=11, 2.1/942=7...(31) HB2 LYS 80 + H ARG 366 OK 11 100 - 11 - 182/3.0=1 HB2 LYS 80 + H ARG 66 OK 10 100 - 10 - 182/3.0=1 HG LEU 96 - H ARG 366 lone 8 100 - 8 - HG LEU 96 - H ARG 66 lone 8 100 - 8 - QB ALA 61 - H ARG 66 lone 8 76 - 10 - 1597/5.0=2, 3.7/208=2...(5) QB ALA 61 - H ARG 366 lone 7 76 - 9 - 1597/5.0=2, 3.7/208=2...(4) HB2 LEU 122 - H ARG 366 lone 5 78 - 6 - HB2 LEU 122 - H ARG 66 lone 5 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 80 99 - 81 - 4.3=60, 2.1/941=16...(14) QG ARG 66 + H ARG 366 OK 72 99 - 73 - 2.1/2447=13, 2443=11...(25) HG12 ILE 100 - H ARG 366 OK 19 99 - 19 - 3.2/945=2, 187/3.1=2...(6) HG12 ILE 100 - H ARG 66 OK 18 99 - 18 - 3.2/945=2, 183/3.0=2...(6) HB3 LEU 122 - H ARG 366 lone 9 93 - 10 - 3999/3.1=2, 1.8/941=1 HB3 LEU 122 - H ARG 66 lone 9 93 - 9 - 3999/3.3=1, 1.8/941=1 QB ALA 95 - H ARG 366 lone 6 60 - 10 - 1711/5.0=3, 8168/5.0=2 QB ALA 95 - H ARG 66 lone 6 60 - 9 - 1711/5.0=3, 8168/5.0=2 QB ALA 43 - H ARG 66 lone 4 68 - 6 - 1626/3.3=1, 1633/4.8=1 QG ARG 74 - H ARG 366 lone 4 100 - 4 - QG ARG 74 - H ARG 66 lone 4 100 - 4 - QB ALA 43 - H ARG 366 lone 4 68 - 6 - 1626/3.1=2 ?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): 2 out of 10 assignments used, quality = 0.94: HB3 LEU 65 + H ARG 66 OK 87 100 - 87 - 4.2=78, 3.1/947=10...(14) HB3 LEU 65 + H ARG 366 OK 54 100 - 54 - 3.1/947=8, 165/3.6=7...(18) HB3 LEU 89 - H ARG 66 OK 15 87 - 17 - 165/3.6=2, 3.0/212=2...(9) HB3 LEU 89 - H ARG 366 OK 14 87 - 16 - 165/3.6=3, 3.0/212=2...(8) HB3 LEU 93 - H ARG 66 poor 9 87 - 10 - 4.0/208=3, 171/4.2=2, 165/3.6=1 HB3 LEU 93 - H ARG 366 lone 8 87 - 9 - 4.0/208=3, 171/4.4=2, 165/3.6=1 HB3 LEU 86 - H ARG 66 lone 7 95 - 8 - HB3 LEU 86 - H ARG 366 lone 7 95 - 7 - ?HB3 LEU 73 - H ARG 66 lone 2 83 - 3 - ?HB3 LEU 73 - H ARG 366 lone 2 83 - 2 - Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 4 out of 6 assignments used, quality = 0.91: QG2 VAL 88 + H ARG 366 OK 65 100 - 65 - 3162=20, 2.1/2767=14...(20) QG2 VAL 88 + H ARG 66 OK 64 100 - 64 - 3162=20, 2.1/2767=14...(20) ?HB3 LEU 73 + H ARG 366 OK 15 99 - 15 - 2429/3.0=4, 2425/3.1=4...(4) ?HB3 LEU 73 + H ARG 66 OK 14 99 - 15 - 2429/3.0=4, 2425/3.3=3...(4) QG1 VAL 119 - H ARG 366 poor 10 87 - 11 - 3959/3.6=2, 2425/3.1=2...(4) QG1 VAL 119 - H ARG 66 poor 9 87 - 11 - 3959/3.6=2, 3952/3.3=2...(4) Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 6 out of 18 assignments used, quality = 0.93: QG1 VAL 88 + H ARG 366 OK 62 98 - 64 - 2767=19, 2.1/3162=16...(19) QG1 VAL 88 + H ARG 66 OK 61 98 - 62 - 2767=18, 2.1/3162=16...(19) QG2 ILE 100 + H ARG 366 OK 22 90 - 25 - 3.2/942=2, 2426/3.1=2...(10) QG2 ILE 100 + H ARG 66 OK 22 90 - 24 - 3.2/942=2, 1610/3162=2...(10) HB3 LEU 96 + H ARG 366 OK 15 100 - 15 - 909/3.1=2, 3.0/941=2...(4) HB3 LEU 96 + H ARG 66 OK 14 100 - 14 - 909/3.3=1, 3.0/941=1...(4) QD1 LEU 93 - H ARG 66 poor 9 85 - 10 - 2365/4.2=3, 4.8/208=2...(5) QD1 LEU 93 - H ARG 366 poor 9 85 - 10 - 2365/4.4=2, 4.8/208=2...(5) QG1 VAL 77 - H ARG 366 lone 8 95 - 8 - 2767=2 QG1 VAL 77 - H ARG 66 lone 8 95 - 8 - 2767=2 QD1 LEU 118 - H ARG 366 lone 8 90 - 9 - 2365/4.4=2, 2364/4.4=1 QD1 LEU 118 - H ARG 66 lone 8 90 - 8 - 2365/4.2=2, 2364/4.2=1 QD2 LEU 118 - H ARG 366 lone 7 100 - 7 - 2365/4.4=1, 2364/4.4=1 QD2 LEU 118 - H ARG 66 lone 7 100 - 7 - 2365/4.2=1, 2364/4.2=1 QD2 LEU 86 - H ARG 366 lone 4 68 - 6 - QD2 LEU 86 - H ARG 66 lone 4 68 - 6 - 3.1/943=1 ?HB3 LEU 73 - H ARG 366 lone 4 100 - 4 - ?HB3 LEU 73 - H ARG 66 lone 4 100 - 3 - Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 2 out of 12 assignments used, quality = 0.94: QD1 LEU 65 + H ARG 66 OK 83 100 - 84 - 5.0=58, 3.1/943=14...(18) QD1 LEU 65 + H ARG 366 OK 65 100 - 66 - 2.1/947=10, 3.1/943=8...(21) QD1 LEU 84 - H ARG 66 OK 21 85 - 25 - 3027=7, 8323/4.6=2...(11) QD1 LEU 84 - H ARG 366 OK 21 85 - 24 - 3027=7, 8323/4.6=2...(10) QD2 LEU 89 - H ARG 66 OK 16 81 - 20 - 3.1/943=2, 167/3.6=2...(10) QD2 LEU 89 - H ARG 366 OK 15 81 - 19 - 167/3.6=2, 3.1/943=2...(10) ?HB3 LEU 73 - H ARG 66 OK 15 96 - 16 - 2427/3.3=2, 2431/3.0=2...(10) ?HB3 LEU 73 - H ARG 366 OK 14 96 - 15 - 2427/3.1=2, 2431/3.0=2...(9) QD1 LEU 87 - H ARG 66 OK 13 85 - 15 - 2363/4.8=1, 179/4.2=1...(8) QD1 LEU 87 - H ARG 366 OK 12 85 - 14 - 179/4.4=1, 2427/3.1=1...(7) QD2 LEU 45 - H ARG 66 lone 4 60 - 6 - QD2 LEU 45 - H ARG 366 lone 4 60 - 6 - Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 65 + H ARG 66 OK 94 100 - 94 - 5.0=82, 3.1/943=16...(16) QD2 LEU 65 + H ARG 366 OK 72 100 - 72 - 168/3.6=14, 3.1/943=10...(19) HG2 ARG 44 - H ARG 66 OK 21 100 - 21 - 174/4.2=4, 180/4.2=4...(7) HG2 ARG 44 - H ARG 366 OK 18 100 - 18 - 174/4.4=4, 180/4.4=4...(5) ?HB3 LEU 73 - H ARG 66 lone 3 83 - 4 - ?HB3 LEU 73 - H ARG 366 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 = 0.95: QD2 LEU 62 + H ARG 66 OK 61 93 - 65 - 2315/4.6=9, 8207/2767=8...(24) QD2 LEU 62 + H ARG 366 OK 59 93 - 64 - 2315/4.6=10, 8207/2767=8...(23) QD1 LEU 73 + H ARG 66 OK 43 98 - 43 - 2375/4.8=6, 2367/4.2=5...(17) QD1 LEU 73 + H ARG 366 OK 41 98 - 41 - 8281/5.0=5, 2367/4.4=5...(16) HB3 ARG 44 - H ARG 66 OK 20 76 - 26 - 2374/5.0=4, 3.0/947=4...(8) HB3 ARG 44 - H ARG 366 OK 18 76 - 24 - 2374/5.0=4, 2366/4.4=3...(7) ?HB3 LEU 73 - H ARG 66 lone 1 38 - 1 - ?HB3 LEU 73 - H ARG 366 lone 0 38 - 1 - Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 8 out of 10 assignments used, quality = 0.91: HD2 ARG 66 + H GLU 367 OK 55 89 - 62 - 3.2/952=11, 1.8/2434=10...(14) HD2 ARG 66 + H GLU 67 OK 42 89 - 48 - 3.2/952=17, 6.2/210=11...(10) HA CYS 69 + H GLU 67 OK 25 97 - 25 - 3.0/199=5, 3.6/195=3...(8) HA CYS 69 + H GLU 367 OK 24 97 - 25 - 3.0/199=4, 3.6/195=3...(8) HB2 PHE 92 + H GLU 67 OK 12 100 - 12 - 4.6/441=2, 2416/4.0=2...(5) HB2 PHE 92 + H GLU 367 OK 12 100 - 12 - 4.6/441=2, 188/4.0=2...(5) HE2 LYS 80 + H GLU 367 OK 12 71 - 17 - 3.9/2890=4, 184/3.6=2...(9) HE2 LYS 80 + H GLU 67 OK 12 71 - 17 - 3.9/2890=4, 184/3.6=2...(9) HB2 CYS 49 - H GLU 367 lone 1 71 - 2 - HB2 CYS 49 - H GLU 67 lone 1 71 - 2 - Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 2 out of 18 assignments used, quality = 0.85: HG2 GLU 67 + H GLU 67 OK 69 100 - 69 - 5.0=38, 2.5/951=16...(8) HG2 GLU 67 + H GLU 367 OK 53 100 - 53 - 2472=14, 1.8/2468=10...(16) HB2 PRO 58 - H GLU 67 lone 9 87 - 10 - 3.0/214=2, 3.0/111=1 HB2 PRO 58 - H GLU 367 lone 9 87 - 10 - 3.0/214=2, 3.0/111=1 HG3 GLU 60 - H GLU 367 lone 7 81 - 9 - 3.0/951=1 HG3 GLU 60 - H GLU 67 lone 7 81 - 8 - 3.0/951=1 HG2 GLN 101 - H GLU 367 lone 5 100 - 5 - HG2 GLN 101 - H GLU 67 lone 4 100 - 4 - HG2 GLU 114 - H GLU 67 lone 3 92 - 3 - HG2 GLU 114 - H GLU 367 lone 3 92 - 3 - HB2 PRO 98 - H GLU 367 lone 3 73 - 3 - HB2 PRO 98 - H GLU 67 lone 2 73 - 3 - HG2 GLU 85 - H GLU 67 lone 2 92 - 2 - HG2 GLU 85 - H GLU 367 lone 2 92 - 2 - HG2 GLU 76 - H GLU 367 lone 2 96 - 2 - HG2 GLU 76 - H GLU 67 lone 2 96 - 2 - QG GLN 105 - H GLU 67 lone 2 71 - 2 - QG GLN 105 - H GLU 367 lone 2 71 - 2 - Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 2 out of 32 assignments used, quality = 0.86: QB GLU 67 + H GLU 67 OK 76 100 - 76 - 3.3=66, 2.5/2472=8...(11) QB GLU 67 + H GLU 367 OK 38 100 - 39 - 2479=7, 2.5/2472=6...(15) QB GLN 71 - H GLU 67 lone 8 87 - 9 - ~2481=2, ~220=1 HB2 GLU 60 - H GLU 367 lone 7 100 - 7 - 2479=1 HB2 GLU 60 - H GLU 67 lone 7 100 - 7 - 2479=1 QB GLN 71 - H GLU 367 lone 6 87 - 7 - HB3 GLN 64 - H GLU 367 lone 6 87 - 7 - 3.0/214=2 HB3 GLN 64 - H GLU 67 lone 6 87 - 7 - 3.0/214=2 QB GLU 114 - H GLU 67 lone 3 98 - 3 - QB GLU 114 - H GLU 367 lone 3 98 - 3 - HB2 LEU 118 - H GLU 367 lone 2 100 - 2 - HB2 LEU 118 - H GLU 67 lone 2 100 - 2 - QB GLU 85 - H GLU 67 lone 2 100 - 2 - QB GLU 85 - H GLU 367 lone 2 100 - 2 - HG3 PRO 98 - H GLU 367 lone 2 81 - 2 - QB GLN 59 - H GLU 367 lone 2 95 - 2 - HG3 PRO 40 - H GLU 367 lone 2 96 - 2 - HG3 PRO 98 - H GLU 67 lone 2 81 - 2 - HG3 PRO 40 - H GLU 67 lone 2 96 - 2 - QB GLN 59 - H GLU 67 lone 2 95 - 2 - QG GLU 90 - H GLU 367 lone 2 89 - 2 - QG GLU 90 - H GLU 67 lone 2 89 - 2 - HB2 PRO 112 - H GLU 67 lone 2 71 - 2 - HB2 PRO 112 - H GLU 367 lone 2 71 - 2 - HG3 PRO 97 - H GLU 367 lone 1 76 - 1 - HG3 PRO 97 - H GLU 67 lone 1 76 - 1 - QB GLN 105 - H GLU 67 lone 1 63 - 2 - QB GLN 105 - H GLU 367 lone 1 63 - 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 67 lone 0 65 - 1 - HG3 MET 83 - H GLU 367 lone 0 65 - 1 - Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.33 A): 4 out of 14 assignments used, quality = 0.86: QB ARG 66 + H GLU 67 OK 68 98 - 70 - 3.9=60, 3.3/210=13...(5) QB ARG 66 + H GLU 367 OK 43 98 - 44 - 3.3/210=10, 2437=8...(10) QB ALA 61 + H GLU 367 OK 11 76 - 14 - 2.1/2259=4, 1668=4 QB ALA 61 + H GLU 67 OK 11 76 - 14 - 2.1/2259=4, 1668=4 HB2 LYS 80 - H GLU 367 lone 9 100 - 9 - 3.0/2890=3, 182/3.6=1 HB2 LYS 80 - H GLU 67 lone 9 100 - 9 - 3.0/2890=3, 182/3.6=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, 2410/4.0=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 1 90 - 2 - HB3 PRO 109 - H GLU 67 lone 1 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 92 92 - 100 - 4.0=100 QG ARG 66 + H GLU 367 OK 54 92 - 59 - 4.3/210=12, 2.1/952=11...(12) HG12 ILE 100 - H GLU 367 OK 24 100 - 24 - 3492=3, 183/3.6=2...(12) HG12 ILE 100 - H GLU 67 OK 23 100 - 23 - 3492=3, 183/3.6=2...(12) QB ALA 63 - H GLU 367 OK 15 65 - 23 - 2.1/214=6, 2225/2.9=3...(9) HB3 LEU 122 - H GLU 367 OK 14 99 - 14 - 3999/4.0=2, 1.8/952=2...(4) QB ALA 63 - H GLU 67 OK 14 65 - 22 - 2.1/214=6, 2225/3.0=3...(9) HB3 LEU 122 - H GLU 67 OK 14 99 - 14 - 3999/3.9=2, 1.8/952=2 QG ARG 74 - H GLU 367 OK 11 97 - 11 - 3.4/214=2, 2456/5.0=2...(4) QG ARG 74 - H GLU 67 OK 10 97 - 11 - 3.4/214=2, 2456/5.0=1...(4) ?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): 4 out of 10 assignments used, quality = 0.80: HB3 LEU 65 + H GLU 367 OK 50 98 - 51 - 4.2/210=16, 943/4.6=8...(12) HB3 LEU 65 + H GLU 67 OK 49 98 - 50 - 4.2/210=20, 3.1/957=7...(12) HB3 LEU 89 + H GLU 367 OK 11 71 - 16 - 4.0/217=3, 4.3/402=2...(5) HB3 LEU 89 + H GLU 67 OK 11 71 - 16 - 4.0/217=3, 4.3/402=2...(5) HB3 LEU 86 - H GLU 367 poor 10 83 - 12 - 3072=2, 2.9/215=1...(4) HB3 LEU 86 - H GLU 67 poor 10 83 - 12 - 3072=2, 2.9/215=1...(4) HB3 LEU 93 - H GLU 367 lone 6 97 - 6 - 4.0/441=2, 943/4.6=1 HB3 LEU 93 - H GLU 67 lone 6 97 - 6 - 4.0/441=2, 943/4.6=1 ?HB3 LEU 73 - H GLU 367 lone 3 82 - 3 - ?HB3 LEU 73 - H GLU 67 lone 3 82 - 3 - Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 4 out of 4 assignments used, quality = 0.46: ?HB3 LEU 73 + H GLU 67 OK 18 100 - 18 - 2458/5.0=5, 2464/3.3=4...(7) ?HB3 LEU 73 + H GLU 367 OK 18 100 - 18 - 2458/5.0=5, 2464/3.4=3...(7) QG1 VAL 119 + H GLU 67 OK 11 90 - 12 - 2.1/956=3, 3953/4.0=2...(4) QG1 VAL 119 + H GLU 367 OK 11 90 - 12 - 2.1/956=3, 3953/4.4=2 Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 6 out of 10 assignments used, quality = 0.92: HG LEU 65 + H GLU 67 OK 46 99 - 47 - 4.8/210=15, 3.0/954=9...(12) HG LEU 65 + H GLU 367 OK 44 99 - 45 - 4.8/210=13, 3.0/954=9...(12) QD2 LEU 68 + H GLU 67 OK 36 92 - 40 - 4.5/217=11, 2463/3.3=5...(9) QD2 LEU 68 + H GLU 367 OK 36 92 - 39 - 2534/4.6=8, 4.5/217=6...(11) QG2 VAL 119 + H GLU 367 OK 19 100 - 19 - 2.1/955=7, 2451/5.0=2...(6) QG2 VAL 119 + H GLU 67 OK 19 100 - 19 - 2.1/955=7, 2451/5.0=2...(6) ?HB3 LEU 73 - H GLU 67 OK 15 100 - 15 - 2451/5.0=2, 2457/5.0=2...(4) QD2 LEU 87 - H GLU 67 OK 15 89 - 17 - 8225/5.0=4, 3090=2...(4) QD2 LEU 87 - H GLU 367 OK 15 89 - 17 - 8225/5.0=4, 3090=2...(4) ?HB3 LEU 73 - H GLU 367 OK 15 100 - 15 - 2451/5.0=2, 2457/5.0=2...(4) Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.20 A): 4 out of 12 assignments used, quality = 0.93: QD1 LEU 65 + H GLU 367 OK 65 100 - 65 - 5.0/210=15, 3.1/954=11...(14) QD1 LEU 65 + H GLU 67 OK 64 100 - 64 - 5.0/210=18, 3.1/954=11...(14) QD1 LEU 84 + H GLU 67 OK 25 85 - 30 - 3027/4.6=6, 3003/5.0=5...(5) QD1 LEU 84 + H GLU 367 OK 25 85 - 29 - 3027/4.6=6, 3003/5.0=4...(6) QD2 LEU 89 - H GLU 367 OK 17 81 - 21 - 4.7/217=3, 3.1/954=3...(8) QD2 LEU 89 - H GLU 67 OK 16 81 - 20 - 4.7/217=3, 3.1/954=3...(8) QD1 LEU 87 - H GLU 67 OK 14 85 - 17 - 2.1/956=3, 2427/3.9=2...(6) QD1 LEU 87 - H GLU 367 OK 14 85 - 17 - 2.1/956=3, 3095=2...(6) ?HB3 LEU 73 - H GLU 367 OK 14 96 - 14 - 946/4.6=2, 2427/4.0=2...(4) ?HB3 LEU 73 - H GLU 67 OK 14 96 - 14 - 946/4.6=2, 2427/3.9=2...(4) QD2 LEU 45 - H GLU 367 lone 3 60 - 5 - QD2 LEU 45 - H GLU 67 lone 3 60 - 5 - Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 2 out of 16 assignments used, quality = 0.75: H CYS 69 + H LEU 68 OK 56 100 - 57 - 4.6=39, 2515/4.5=6...(10) H CYS 69 + H LEU 368 OK 42 100 - 43 - 3.6/2517=5, 2518/3.0=5...(15) H GLY 39 - H LEU 68 lone 9 93 - 9 - 2518/3.0=2, 2526/4.0=1 H GLY 39 - H LEU 368 lone 9 93 - 9 - 2518/3.0=2, 2522/4.0=1 H GLU 60 - H ALA 416 poor 8 62 - 13 - 4.0/2211=2, 5.0/2223=2...(5) H GLU 60 - H ALA 116 poor 7 62 - 12 - 4.0/2211=2, 3.6/2209=2...(5) H GLU 60 - H LEU 68 lone 7 93 - 7 - H GLU 60 - H LEU 368 lone 7 93 - 7 - H GLN 105 - H LEU 68 lone 5 92 - 5 - H GLN 105 - H LEU 368 lone 5 92 - 5 - H CYS 69 - H ALA 116 lone 4 71 - 5 - H CYS 69 - H ALA 416 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 1 62 - 2 - H GLY 39 - H ALA 116 lone 1 62 - 2 - Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 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 29 100 - 29 - 3.0/963=7, 4.8/2517=6...(8) HA ALA 117 - H ALA 116 OK 17 42 - 41 - 2.9/533=12, 2.1/1693=11...(5) HA ALA 117 - H ALA 416 OK 13 42 - 32 - 2.1/1693=8, 2.9/533=8...(8) HA GLU 67 - H ALA 416 OK 10 72 - 14 - 4.1/2476=2, 1624/2.9=2...(6) HA GLU 67 - H ALA 116 poor 10 72 - 14 - 4.1/2476=2, 1624/2.9=2...(5) HA2 GLY 57 - H ALA 416 poor 8 70 - 12 - 3.7/2181=4, 3.7/2164=4 HA2 GLY 57 - H ALA 116 poor 8 70 - 12 - 3.7/2181=4, 3.7/2164=4 HA3 GLY 39 - H LEU 368 lone 8 100 - 8 - 3.0/959=2, ~2518=1, 954/3.0=1 HA3 GLY 39 - H LEU 68 lone 8 100 - 8 - 3.0/959=2, ~2518=1, 954/3.0=1 HA LEU 118 - H ALA 116 poor 8 48 - 16 - 4.4/1693=7, 1857/4.6=2...(5) HA LEU 118 - H ALA 416 poor 7 48 - 14 - 4.4/1693=5, 1857/4.6=3...(5) HA GLU 60 - H LEU 368 lone 6 99 - 6 - 3.0/959=1, 2475/4.6=1 HA GLU 60 - H LEU 68 lone 6 99 - 6 - 3.0/959=1, 2475/4.6=1 HA GLU 60 - H ALA 416 lone 6 69 - 8 - 1624/2.9=2, 3.0/959=2 HA GLU 60 - H ALA 116 lone 5 69 - 8 - 1624/2.9=2, 3.0/959=1 HA2 GLY 57 - H LEU 368 lone 4 99 - 4 - 3.7/2181=2, 3.7/2164=1 HA2 GLY 57 - H LEU 68 lone 4 99 - 4 - 3.7/2181=2, 3.7/2164=1 HA ALA 117 - H LEU 368 lone 4 68 - 6 - 2.1/1693=2, 2.9/533=2 HA ALA 117 - H LEU 68 lone 4 68 - 6 - 2.1/1693=2, 2.9/533=1 HA LEU 86 - H LEU 368 lone 3 71 - 4 - HA LEU 86 - H LEU 68 lone 3 71 - 4 - HA LEU 118 - H LEU 368 lone 2 76 - 3 - 4.4/1693=1 HA LEU 118 - H LEU 68 lone 2 76 - 3 - HA3 GLY 39 - H ALA 416 lone 2 71 - 3 - HA3 GLY 39 - H ALA 116 lone 2 71 - 3 - HA LEU 86 - H ALA 416 lone 2 44 - 4 - HA LEU 86 - H ALA 116 lone 2 44 - 4 - 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 1 87 - 1 - HA GLU 53 - H LEU 368 lone 1 87 - 1 - HA GLU 76 - H LEU 368 lone 1 78 - 1 - HA GLU 76 - H LEU 68 lone 1 78 - 1 - HA GLU 76 - H ALA 416 lone 0 49 - 1 - HA GLU 76 - H ALA 116 lone 0 49 - 1 - 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=9, 4.0/971=7...(19) HD2 PRO 58 - H ALA 416 OK 30 65 - 46 - 2181=5, 2.3/2178=4...(18) HD2 PRO 58 - H ALA 116 OK 30 65 - 46 - 2181=5, 2.3/2178=4...(18) HA GLU 114 - H ALA 116 OK 22 69 - 33 - 3874=9, 3.6/565=9...(5) HA GLU 114 - H ALA 416 OK 20 69 - 29 - 3874=7, 3.6/565=6...(6) HD2 PRO 58 - H LEU 368 OK 16 96 - 17 - 2145/4.8=2, 2181=2...(7) HD2 PRO 58 - H LEU 68 OK 16 96 - 17 - 2145/4.5=2, 2181=2...(7) HA LEU 96 - H LEU 368 poor 10 95 - 10 - 3367=1 HA LEU 96 - H LEU 68 lone 9 95 - 10 - 3367=1 HA2 GLY 39 - H LEU 68 lone 8 89 - 9 - 3.0/959=2 HA2 GLY 39 - H LEU 368 lone 8 89 - 9 - 3.0/959=2 HA GLU 114 - H LEU 68 lone 7 99 - 7 - 3874=2 HA GLU 114 - H LEU 368 lone 7 99 - 7 - 3874=2 HA LEU 68 - H ALA 116 lone 6 65 - 10 - 2517=1 HA LEU 68 - H ALA 416 lone 6 65 - 10 - 2517=1 HA LEU 96 - H ALA 416 lone 6 64 - 9 - 3.7/3358=1, 3.0/3365=1 HA LEU 96 - H ALA 116 lone 6 64 - 9 - 3.7/3358=1, 3.0/3365=1 HA ALA 42 - H LEU 68 lone 4 83 - 5 - 2.1/1793=2 HA TYR 52 - H LEU 68 lone 4 78 - 4 - ~2516=1 HA ALA 42 - H LEU 368 lone 3 83 - 4 - 2.1/1793=1 HA GLU 85 - H LEU 68 lone 3 99 - 3 - HA GLU 85 - H LEU 368 lone 3 99 - 3 - HA TYR 52 - H LEU 368 lone 3 78 - 4 - HA GLU 85 - H ALA 116 lone 3 70 - 4 - HA GLU 85 - H ALA 416 lone 3 70 - 4 - HA TYR 52 - H ALA 416 lone 2 49 - 4 - HA TYR 52 - H ALA 116 lone 2 49 - 4 - HA ALA 63 - H LEU 368 lone 1 78 - 2 - HA ALA 63 - H LEU 68 lone 1 78 - 2 - HA2 GLY 39 - H ALA 416 lone 1 58 - 2 - HA2 GLY 39 - H ALA 116 lone 1 58 - 2 - HA ALA 63 - H ALA 116 lone 1 49 - 1 - HA ALA 63 - H ALA 416 lone 1 49 - 1 - HA ALA 42 - H ALA 416 lone 0 53 - 1 - HA ALA 42 - H ALA 116 lone 0 53 - 1 - Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A): 4 out of 16 assignments used, quality = 0.77: H GLU 67 + H LEU 68 OK 58 100 - 58 - 4.6=46, 951/4.0=9...(8) H GLU 67 + H LEU 368 OK 31 100 - 31 - 217=9, 2475/3.6=5...(11) QE PHE 47 + H LEU 368 OK 11 73 - 15 - 91/4.6=3, 317/4.8=2...(5) QE PHE 47 + H LEU 68 OK 11 73 - 15 - 91/4.6=3, 317/4.5=3...(5) H GLU 67 - H ALA 416 poor 8 71 - 11 - 217=2, 5.0/2476=1, 5.0/2477=1 H GLU 67 - H ALA 116 poor 8 71 - 11 - 217=2, 5.0/2476=1 HH2 TRP 72 - H LEU 368 lone 5 100 - 5 - ~139=1 HH2 TRP 72 - H LEU 68 lone 5 100 - 5 - ~139=1 HZ2 TRP 72 - H LEU 368 lone 4 63 - 6 - 139/3.0=1 HZ2 TRP 72 - H LEU 68 lone 4 63 - 6 - 139/3.0=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 = 0.86: QE PHE 92 + H ALA 416 OK 64 98 - 65 - 1688/3.6=17, 162/2.9=11...(16) QE PHE 92 + H ALA 116 OK 62 98 - 64 - 1688/3.7=16, 162/2.9=10...(16) QE PHE 92 - H LEU 368 lone 6 68 - 8 - 133=1 QE PHE 92 - H LEU 68 lone 6 68 - 8 - 133=1 HD2 HIS 51 - H ALA 416 lone 4 81 - 4 - HD2 HIS 51 - H ALA 116 lone 3 81 - 4 - HD2 HIS 51 - H LEU 68 lone 1 51 - 2 - HD2 HIS 51 - H LEU 368 lone 1 51 - 2 - Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 4 out of 20 assignments used, quality = 0.96: HE22 GLN 59 + H ALA 416 OK 58 99 - 59 - 856/2.9=10, ~1658=8...(15) QD PHE 92 + H ALA 416 OK 57 100 - 57 - 2.2/964=15, 1687/3.6=11...(9) QD PHE 92 + H ALA 116 OK 55 100 - 55 - 2.2/964=15, 1687/3.7=10...(10) HE22 GLN 59 + H ALA 116 OK 53 99 - 54 - 856/2.9=9, ~1658=7...(15) H LEU 96 - H ALA 416 OK 19 95 - 20 - 1687/3.6=3, 4.6/3358=2...(6) H LEU 96 - H ALA 116 OK 19 95 - 20 - 1687/3.7=3, 4.6/3358=2...(6) HE22 GLN 59 - H LEU 368 OK 11 69 - 15 - 855/4.0=2, 167=2...(6) HE22 GLN 59 - H LEU 68 OK 10 69 - 15 - 855/4.0=2, 167=2...(5) H LEU 96 - H LEU 68 OK 10 64 - 16 - 2509/4.5=3, 2.9/3367=2...(5) H LEU 96 - H LEU 368 OK 10 64 - 16 - 2509/4.8=3, 2.9/3367=2...(5) QD PHE 92 - H LEU 68 poor 8 71 - 11 - 151/4.5=3, 2.2/964=1 QD PHE 92 - H LEU 368 poor 8 71 - 11 - 151/4.8=3, 2.2/964=1 H PHE 50 - H LEU 68 poor 4 40 - 11 - 2509/4.5=5, 6.5/77=4 H PHE 50 - H LEU 368 poor 4 40 - 11 - 2509/4.8=5, 6.5/77=4 H PHE 50 - H ALA 416 lone 4 65 - 6 - H PHE 50 - H ALA 116 lone 4 65 - 6 - HE22 GLN 107 - H ALA 416 lone 3 78 - 4 - HE22 GLN 107 - H ALA 116 lone 3 78 - 4 - HE22 GLN 107 - H LEU 68 lone 1 49 - 2 - HE22 GLN 107 - H LEU 368 lone 1 49 - 2 - Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 2 out of 32 assignments used, quality = 0.99: HA ALA 116 + H ALA 116 OK 95 95 - 100 - 3.0=100 HA ALA 115 + H ALA 116 OK 90 100 - 90 - 3.6=85, 2.1/1691=13...(8) HA ALA 116 - H ALA 416 OK 31 95 - 34 - 2.1/981=6, 3.6/631=5...(13) HA ALA 115 - H ALA 416 OK 29 100 - 30 - 3.0/630=7, 2.1/1691=6...(10) HA GLN 59 - H ALA 416 OK 29 87 - 33 - 2.5/2211=4, 2209=4...(13) HA GLN 59 - H ALA 116 OK 27 87 - 31 - 2.5/2211=4, 2209=3...(13) HA LEU 89 - H ALA 416 OK 26 100 - 26 - 3191=4, 3.0/3189=2...(10) HA LEU 89 - H ALA 116 OK 25 100 - 25 - 3191=3, 3.0/3189=2...(10) HA LEU 65 - H ALA 416 lone 7 83 - 9 - 4.0/979=2, 3.7/980=1 HA LEU 65 - H ALA 116 lone 7 83 - 8 - 4.0/979=2, 3.7/980=1 HA LEU 65 - H LEU 68 poor 7 53 - 13 - 2378/4.5=6, 166/4.5=1 HA LEU 65 - H LEU 368 poor 6 53 - 12 - 2378/4.8=5, 2387/4.6=1 HA ALA 116 - H LEU 368 lone 5 64 - 8 - 2.1/1662=1 HA ALA 116 - H LEU 68 lone 5 64 - 7 - 2.1/1662=1 HA LEU 89 - H LEU 368 lone 4 72 - 6 - HA LEU 89 - H LEU 68 lone 4 72 - 6 - QD PRO 38 - H ALA 416 lone 4 97 - 4 - QD PRO 38 - H ALA 116 lone 4 97 - 4 - HA GLN 59 - H LEU 68 lone 3 56 - 6 - HA GLN 59 - H LEU 368 lone 3 56 - 6 - QD PRO 38 - H LEU 68 lone 3 67 - 5 - 2485/4.5=1 QD PRO 38 - H LEU 368 lone 3 67 - 5 - 2485/4.8=1 HA ALA 115 - H LEU 368 lone 3 72 - 4 - HA ALA 115 - H LEU 68 lone 3 72 - 4 - HA GLN 82 - H ALA 416 lone 2 92 - 3 - HA GLN 82 - H ALA 116 lone 2 92 - 2 - QA GLY 106 - H ALA 416 lone 1 93 - 1 - QA GLY 106 - H ALA 116 lone 1 93 - 1 - HA GLN 82 - H LEU 368 lone 1 61 - 1 - HA GLN 82 - H LEU 68 lone 1 61 - 1 - QA GLY 106 - H LEU 68 lone 0 62 - 1 - QA GLY 106 - H LEU 368 lone 0 62 - 1 - Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.09 A): 6 out of 20 assignments used, quality = 0.66: HA CYS 69 + H LEU 368 OK 22 78 - 28 - 3.0/959=12, 2540/4.6=8...(4) HB2 PHE 92 + H ALA 416 OK 17 69 - 24 - 4.4/964=6, ~1656=5...(5) HB2 PHE 92 + H ALA 116 OK 16 69 - 24 - 4.4/964=6, ~1656=4...(5) HA CYS 69 + H LEU 68 OK 16 78 - 21 - 3.0/959=15, 949/4.6=3 HD2 ARG 66 + H LEU 368 OK 14 100 - 14 - 2436/4.6=7, 5.5/2446=2 HD2 ARG 66 + H LEU 68 OK 13 100 - 13 - 2436/4.6=6, 5.5/2446=3 HE2 LYS 80 - H LEU 368 lone 8 95 - 9 - 3.9/2891=2, 949/4.6=2 HE2 LYS 80 - H LEU 68 lone 8 95 - 9 - 3.9/2891=2, 949/4.6=2 HB2 PHE 92 - H LEU 368 lone 5 99 - 5 - 949/4.6=2 HB2 PHE 92 - H LEU 68 lone 5 99 - 5 - 949/4.6=2 HD2 ARG 66 - H ALA 116 lone 4 71 - 6 - 5.5/2446=1 HD2 ARG 66 - H ALA 416 lone 4 71 - 6 - 5.5/2446=1 HE2 LYS 80 - H ALA 416 lone 3 64 - 4 - HE2 LYS 80 - H ALA 116 lone 3 64 - 4 - HA CYS 69 - H ALA 416 lone 2 49 - 4 - 3.0/959=1 HA CYS 69 - H ALA 116 lone 2 49 - 4 - 3.0/959=1 HB2 CYS 49 - H LEU 68 lone 2 95 - 2 - HB2 CYS 49 - H LEU 368 lone 2 95 - 2 - HB2 CYS 49 - H ALA 416 lone 1 64 - 2 - HB2 CYS 49 - H ALA 116 lone 1 64 - 2 - Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.55 A): 6 out of 20 assignments used, quality = 0.95: QD2 LEU 68 + H LEU 68 OK 73 100 - 73 - 4.5=48, 196/3.0=12...(10) QD2 LEU 68 + H LEU 368 OK 70 100 - 71 - 196/3.0=13, 2.1/971=12...(21) HG LEU 65 + H LEU 68 OK 12 99 - 12 - 956/4.6=2, 3.0/974=2...(5) HG LEU 65 + H LEU 368 OK 11 99 - 11 - 956/4.6=2, 3.0/974=2...(5) QG2 VAL 119 + H ALA 416 OK 11 65 - 17 - ~3883=3, 1759/3.0=3...(4) QG2 VAL 119 + H ALA 116 OK 10 65 - 16 - ~3883=3, 1759/3.0=3...(4) ?HB3 LEU 73 - H LEU 68 lone 10 100 - 10 - 196/3.0=2, 1898/4.0=2...(5) ?HB3 LEU 73 - H LEU 368 lone 9 100 - 9 - 1898/4.0=2, 196/3.0=1...(4) HG LEU 65 - H ALA 416 poor 9 70 - 12 - 3.0/974=1, 2.1/979=1, 785/3.0=1 HG LEU 65 - H ALA 116 poor 9 70 - 12 - 3.0/974=1, 2.1/979=1, 785/3.0=1 QD2 LEU 68 - H ALA 116 poor 8 72 - 11 - 2534=1, 2.1/971=1 QD2 LEU 68 - H ALA 416 poor 8 72 - 11 - 2534=1, 2.1/971=1 QG2 VAL 119 - H LEU 68 lone 5 96 - 6 - QG2 VAL 119 - H LEU 368 lone 5 96 - 6 - ?HB3 LEU 73 - H ALA 416 lone 5 72 - 6 - 1911/2.9=2 ?HB3 LEU 73 - H ALA 116 lone 5 72 - 6 - 1911/2.9=2 QD2 LEU 87 - H LEU 368 lone 2 60 - 4 - QD2 LEU 87 - H LEU 68 lone 2 60 - 4 - QD2 LEU 87 - H ALA 416 lone 1 36 - 4 - QD2 LEU 87 - H ALA 116 lone 1 36 - 4 - 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 79 99 - 79 - 4.5=56, 195/3.0=14...(12) QD1 LEU 68 + H LEU 368 OK 74 99 - 75 - 195/3.0=13, 2514=10...(21) ?HB3 LEU 73 - H LEU 68 OK 15 100 - 15 - 955/4.6=4, 2464/4.0=3...(5) ?HB3 LEU 73 - H LEU 368 OK 14 100 - 14 - 955/4.6=4, 2464/4.0=3...(5) QD1 LEU 68 - H ALA 116 poor 9 70 - 13 - 2485/3.0=2, 2514=2, 2.1/2534=1 QD1 LEU 68 - H ALA 416 poor 9 70 - 13 - 2485/3.0=2, 2514=2, 2.1/2534=1 ?HB3 LEU 73 - H ALA 416 lone 1 71 - 2 - ?HB3 LEU 73 - H ALA 116 lone 1 71 - 2 - Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 4 out of 36 assignments used, quality = 0.94: HB3 LEU 68 + H LEU 68 OK 71 90 - 79 - 4.0=66, 3.1/971=9...(9) HB3 LEU 68 + H LEU 368 OK 59 90 - 66 - 3.1/971=9, 1.8/2521=7...(21) QB ALA 117 + H ALA 116 OK 31 68 - 45 - 1695/4.6=12, 1693=11...(9) QB ALA 117 + H ALA 416 OK 21 68 - 31 - 1693=8, 2.9/533=6...(11) HB2 LEU 96 - H LEU 368 poor 10 95 - 10 - 914/3.0=1, 3.0/3367=1 HB2 LEU 96 - H LEU 68 poor 10 95 - 10 - 914/3.0=1, 3.0/3367=1 HB2 LEU 96 - H ALA 416 poor 7 64 - 11 - ~8140=3, 3.1/3358=1, 3365=1 HB2 LEU 96 - H ALA 116 poor 7 64 - 11 - ~8140=3, 3.1/3358=1, 3365=1 QB ALA 117 - H LEU 368 lone 7 98 - 7 - 1693=2, 2.9/533=1 QB ALA 117 - H LEU 68 lone 7 98 - 7 - 1693=2, 2.9/533=1 HG3 ARG 70 - H LEU 68 lone 6 100 - 6 - 2596/3.6=2, 2494/3.0=1 HG3 ARG 70 - H LEU 368 lone 6 100 - 6 - 2596/3.6=2 HB3 LEU 68 - H ALA 116 lone 5 59 - 8 - 3.1/971=1, 3.0/2517=1 HB3 LEU 68 - H ALA 416 lone 5 59 - 8 - 3.1/971=1 HB3 ARG 78 - H LEU 68 lone 4 100 - 4 - HB3 ARG 78 - H LEU 368 lone 4 100 - 4 - QB ALA 63 - H LEU 368 lone 2 87 - 3 - 2225/3.6=1 QB ALA 63 - H LEU 68 lone 2 87 - 3 - 2225/3.6=1 HB2 ARG 44 - H LEU 68 lone 2 60 - 3 - HB2 ARG 44 - H LEU 368 lone 2 60 - 3 - QG ARG 108 - H LEU 368 lone 1 100 - 1 - QG ARG 108 - H LEU 68 lone 1 100 - 1 - HG3 ARG 70 - H ALA 416 lone 1 72 - 2 - HG3 ARG 70 - H ALA 116 lone 1 72 - 2 - HB3 ARG 78 - H ALA 416 lone 1 72 - 2 - HB3 ARG 78 - H ALA 116 lone 1 72 - 2 - QB ALA 63 - H ALA 116 lone 1 56 - 1 - QB ALA 63 - H ALA 416 lone 1 56 - 1 - 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 0 36 - 1 - HB2 ARG 44 - H ALA 116 lone 0 36 - 1 - ?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 = 0.88: QB GLU 67 + H LEU 68 OK 41 73 - 55 - 4.0=46, 3.3/963=7...(7) QB GLN 59 + H ALA 416 OK 22 65 - 34 - 2211=5, 2.5/2219=4...(14) QB GLN 59 + H ALA 116 OK 20 65 - 30 - 2211=4, 2.5/2223=3...(14) HB3 PRO 58 + H ALA 416 OK 19 48 - 40 - 8257/2.9=6, 8252/3.0=4...(16) HB3 PRO 58 + H ALA 116 OK 19 48 - 39 - 8257/2.9=6, 8252/3.0=4...(16) HB2 PRO 112 + H ALA 416 OK 15 72 - 20 - 2.3/3805=4, 3.9/544=3...(7) HB2 PRO 112 + H ALA 116 OK 15 72 - 20 - 2.3/3805=4, 3.9/544=3...(7) QB GLU 67 + H LEU 368 OK 14 73 - 20 - 3.3/963=4, 4.9/2517=3...(8) QB GLU 114 + H ALA 116 OK 12 59 - 20 - 3.9/565=6, 2.5/3874=4...(5) QB GLU 114 + H ALA 416 OK 11 59 - 19 - 3.9/565=4, 2.5/3874=3...(6) HB3 PRO 58 - H LEU 68 lone 7 76 - 9 - 8258/4.5=3, 3.0/2181=1 HB3 PRO 58 - H LEU 368 lone 7 76 - 9 - 8258/4.8=2, 3.0/2181=1 QB GLU 67 - H ALA 416 poor 5 46 - 12 - ~8138=2, 2.5/2476=2...(5) QB GLN 59 - H LEU 368 lone 5 96 - 5 - QB GLU 67 - H ALA 116 poor 5 46 - 12 - ~8138=2, 2.5/2476=1...(4) QB GLN 59 - H LEU 68 lone 5 96 - 5 - HG3 PRO 98 - H ALA 416 lone 5 71 - 7 - 1563=2 HG3 PRO 98 - H ALA 116 lone 5 71 - 7 - 1563=2 HG2 PRO 109 - H ALA 416 lone 4 69 - 6 - 1685/3.6=2, 3889/3.6=1 HG2 PRO 109 - H ALA 116 lone 4 69 - 6 - 1685/3.7=2, 3889/3.6=1 HB2 PRO 112 - H LEU 368 lone 4 100 - 4 - HB2 PRO 112 - H LEU 68 lone 4 100 - 4 - HB2 LEU 118 - H ALA 416 lone 3 48 - 7 - 3907/4.6=1, 1685/3.6=1 HB2 LEU 118 - H ALA 116 lone 3 48 - 7 - 3907/4.6=1, 1685/3.7=1 QB GLU 114 - H LEU 68 lone 3 90 - 3 - QB GLU 114 - H LEU 368 lone 3 90 - 3 - HB2 GLU 60 - H ALA 416 lone 3 38 - 7 - ~8138=1 HG3 PRO 40 - H LEU 68 lone 2 95 - 2 - HG3 PRO 40 - H LEU 368 lone 2 95 - 2 - HB2 GLU 60 - H ALA 116 lone 2 38 - 6 - HB3 PRO 38 - H LEU 368 lone 2 87 - 3 - HB3 PRO 38 - H LEU 68 lone 2 87 - 3 - QB GLN 105 - H LEU 368 lone 2 100 - 2 - QB GLN 105 - H LEU 68 lone 2 100 - 2 - HG3 PRO 97 - H ALA 416 lone 2 72 - 3 - HG3 PRO 97 - H ALA 116 lone 2 72 - 3 - HB3 PRO 38 - H ALA 416 lone 2 56 - 3 - HB3 PRO 38 - H ALA 116 lone 2 56 - 3 - HG3 PRO 40 - H ALA 416 lone 2 64 - 3 - HB2 GLU 60 - H LEU 368 lone 2 63 - 3 - HG3 PRO 40 - H ALA 116 lone 2 64 - 3 - HB2 GLU 60 - H LEU 68 lone 2 63 - 3 - HG3 PRO 98 - H LEU 368 lone 2 100 - 2 - HG3 PRO 98 - H LEU 68 lone 2 100 - 2 - HG3 PRO 97 - H LEU 368 lone 2 100 - 2 - HG3 PRO 97 - H LEU 68 lone 2 100 - 2 - QB GLN 105 - H ALA 416 lone 2 72 - 2 - QB GLN 105 - H ALA 116 lone 2 72 - 2 - QB GLU 85 - H ALA 116 lone 1 44 - 3 - QB GLU 85 - H ALA 416 lone 1 44 - 3 - HB2 LEU 118 - H LEU 368 lone 1 76 - 1 - HB2 LEU 118 - H LEU 68 lone 1 76 - 1 - QB GLU 85 - H LEU 368 lone 1 71 - 1 - QB GLU 85 - H LEU 68 lone 1 71 - 1 - QB PRO 75 - H ALA 416 lone 1 68 - 1 - QB PRO 75 - H ALA 116 lone 1 68 - 1 - HG2 PRO 109 - H LEU 368 lone 1 99 - 1 - HG2 PRO 109 - H LEU 68 lone 1 99 - 1 - QB PRO 75 - H LEU 368 lone 0 98 - 0 - QB PRO 75 - H LEU 68 lone 0 98 - 0 - 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): 6 out of 52 assignments used, quality = 0.54: HB3 GLN 101 + H ALA 416 OK 13 72 - 19 - 3531=3, 1.8/3535=2...(8) HB3 GLN 101 + H ALA 116 OK 13 72 - 18 - 3531=3, 1.8/3535=2...(8) HB3 GLN 101 + H LEU 368 OK 12 100 - 12 - 3531=2, 1.8/3535=2...(5) HB2 LEU 65 + H LEU 68 OK 12 100 - 12 - 2505/4.5=5, 2383/4.6=2 HB3 GLN 101 + H LEU 68 OK 12 100 - 11 - 3531=2, 1.8/3535=2...(4) HB2 LEU 65 + H LEU 368 OK 11 100 - 11 - 2505/4.8=5, 2383/4.6=2 HB2 LEU 65 - H ALA 416 poor 9 72 - 13 - ~8139=2, 169/3.0=1, 3.1/979=1 HB2 LEU 65 - H ALA 116 poor 9 72 - 13 - ~8139=1, 169/3.0=1, 3.1/979=1 HB3 GLU 113 - H ALA 116 poor 7 36 - 20 - 3.0/3824=4, 4.0/544=4...(6) HB3 GLU 113 - H ALA 416 poor 7 36 - 20 - 3.0/3824=4, 4.0/544=4...(6) HG LEU 118 - H ALA 416 poor 7 64 - 11 - 3913/4.6=2, 1293/4.6=1 HG LEU 118 - H ALA 116 poor 7 64 - 11 - 3913/4.6=2, 1293/4.6=2 HG LEU 122 - H ALA 416 lone 5 64 - 8 - 3990/4.6=4, 4003/3.6=2 HG LEU 122 - H ALA 116 lone 5 64 - 8 - 3990/4.6=4, 4003/3.6=2 HG LEU 122 - H LEU 368 lone 2 95 - 3 - HG LEU 122 - H LEU 68 lone 2 95 - 3 - HB VAL 104 - H LEU 368 lone 2 87 - 3 - HB VAL 104 - H LEU 68 lone 2 87 - 3 - QB ARG 46 - H LEU 68 lone 2 76 - 3 - 2505/4.5=2 QB ARG 46 - H LEU 368 lone 2 76 - 2 - 2505/4.8=2 HG LEU 118 - H LEU 68 lone 2 95 - 2 - HG LEU 118 - H LEU 368 lone 2 95 - 2 - HB2 LEU 93 - H ALA 416 lone 2 58 - 3 - HB2 LEU 93 - H ALA 116 lone 2 58 - 3 - HB3 GLU 113 - H LEU 68 lone 2 60 - 3 - 3.0/3824=1 HB3 GLU 125 - H LEU 68 lone 1 96 - 1 - HB3 GLU 125 - H LEU 368 lone 1 96 - 1 - HB3 GLU 113 - H LEU 368 lone 1 60 - 2 - HB3 GLU 125 - H ALA 416 lone 1 65 - 2 - HB3 GLU 125 - H ALA 116 lone 1 65 - 2 - HB VAL 104 - H ALA 416 lone 1 56 - 2 - HB VAL 104 - H ALA 116 lone 1 56 - 2 - HB2 LEU 93 - H LEU 68 lone 1 89 - 1 - HB2 LEU 93 - H LEU 368 lone 1 89 - 1 - HB3 GLU 81 - H ALA 416 lone 1 69 - 2 - HB3 GLU 81 - H ALA 116 lone 1 69 - 2 - HB3 GLU 81 - H LEU 68 lone 1 99 - 1 - HB3 GLU 81 - H LEU 368 lone 1 99 - 1 - HB2 GLU 53 - H LEU 68 lone 1 68 - 1 - HB2 GLU 53 - H LEU 368 lone 1 68 - 1 - HB2 GLU 53 - H ALA 416 lone 1 42 - 1 - HB2 GLU 53 - H ALA 116 lone 1 42 - 1 - HB2 ARG 74 - H LEU 68 lone 1 68 - 1 - HB2 ARG 74 - H LEU 368 lone 1 68 - 1 - QB ARG 123 - H LEU 68 lone 0 68 - 1 - QB ARG 123 - H LEU 368 lone 0 68 - 1 - QB ARG 46 - H ALA 416 lone 0 48 - 1 - QB ARG 46 - H ALA 116 lone 0 48 - 1 - HB2 ARG 74 - H ALA 416 lone 0 42 - 1 - HB2 ARG 74 - H ALA 116 lone 0 42 - 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 = 0.95: HD3 PRO 58 + H ALA 416 OK 53 97 - 54 - 1623/2.9=6, 1.8/2181=5...(19) HD3 PRO 58 + H ALA 116 OK 52 97 - 54 - 1623/2.9=6, 1.8/2181=5...(19) HD3 PRO 112 + H ALA 416 OK 19 85 - 22 - 3.6/3805=4, 2.3/3813=3...(5) HA GLU 113 + H ALA 116 OK 19 65 - 29 - 3.0/634=6, 3842/2.9=4...(8) HD3 PRO 112 + H ALA 116 OK 19 85 - 22 - 3.6/3805=4, 2.3/3813=3...(5) HA GLU 113 + H ALA 416 OK 18 65 - 28 - 3.0/634=6, 3842/2.9=4...(8) HD2 PRO 97 + H ALA 416 OK 12 99 - 12 - 1623/2.9=1, 4.7/3358=1...(4) HD2 PRO 97 + H ALA 116 OK 12 99 - 12 - 1623/2.9=1, 4.7/3358=1 HD3 PRO 98 + H ALA 416 OK 11 97 - 11 - 2.3/1563=3, 3.6/3438=1 HD3 PRO 98 + H ALA 116 OK 10 97 - 11 - 2.3/1563=3, 3.6/3438=1 HD3 PRO 58 + H LEU 68 OK 10 67 - 15 - 2156/4.5=3, 1.8/2181=2...(7) HD3 PRO 58 + H LEU 368 OK 10 67 - 15 - 2156/4.8=3, 1.8/2181=2...(7) HA2 GLY 110 - H ALA 116 lone 8 99 - 8 - 3.0/634=3, ~1663=1 HA2 GLY 110 - H ALA 416 lone 7 99 - 8 - 3.0/634=3, ~1663=1 HA ARG 66 - H LEU 68 poor 6 44 - 14 - 3.6/217=7, 2446=3, 4.7/976=1 HA ARG 66 - H ALA 116 lone 5 71 - 7 - 2446=1, 3.6/217=1 HA ARG 66 - H ALA 416 lone 5 71 - 7 - 2446=1, 3.6/217=1 HA ARG 66 - H LEU 368 poor 5 44 - 12 - 3.6/217=4, 2438/4.6=3, 2446=2 HD2 PRO 97 - H LEU 368 lone 5 70 - 7 - 3.8/3367=1 HD2 PRO 97 - H LEU 68 lone 5 70 - 7 - 3.8/3367=1 HD2 PRO 40 - H ALA 416 lone 3 83 - 4 - 2.3/1563=2 HD2 PRO 40 - H ALA 116 lone 3 83 - 4 - 2.3/1563=1 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 LEU 368 lone 3 53 - 6 - 2.3/1563=1 HD2 PRO 40 - H LEU 68 lone 3 53 - 5 - 2.3/1563=1 HD3 PRO 112 - H LEU 368 lone 3 55 - 5 - HD3 PRO 112 - H LEU 68 lone 3 55 - 5 - 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 2 63 - 4 - HA VAL 104 - H ALA 116 lone 2 63 - 4 - QA GLY 128 - H ALA 416 lone 2 95 - 3 - 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 113 - H LEU 68 lone 2 40 - 6 - HA GLU 113 - H LEU 368 lone 2 40 - 5 - HD3 PRO 98 - H LEU 368 lone 2 67 - 3 - HD3 PRO 98 - H LEU 68 lone 2 67 - 3 - HA GLU 81 - H ALA 416 lone 2 99 - 2 - HA GLU 81 - H ALA 116 lone 2 99 - 2 - HA VAL 104 - H LEU 368 lone 1 38 - 3 - HA VAL 104 - H LEU 68 lone 1 38 - 3 - HA ARG 48 - H LEU 368 lone 1 68 - 2 - 2001=1 HA ARG 48 - H LEU 68 lone 1 68 - 2 - 2001=1 HA GLU 54 - H LEU 68 lone 1 70 - 2 - HA GLU 54 - H LEU 368 lone 1 70 - 2 - HD2 PRO 126 - H LEU 368 lone 1 72 - 1 - HD2 PRO 126 - H LEU 68 lone 1 72 - 1 - HA2 GLY 110 - H LEU 368 lone 1 70 - 1 - HA2 GLY 110 - H LEU 68 lone 1 70 - 1 - HA GLU 81 - H LEU 68 lone 1 69 - 1 - HA GLU 81 - H LEU 368 lone 1 69 - 1 - QA GLY 128 - H LEU 68 lone 0 64 - 1 - QA GLY 128 - H LEU 368 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 416 OK 38 96 - 39 - 2211=6, 2.5/2219=4...(15) HB3 PRO 58 + H ALA 416 OK 35 76 - 47 - 8257/2.9=8, 8252/3.0=5...(17) HB3 PRO 58 + H ALA 116 OK 35 76 - 47 - 8257/2.9=8, 8252/3.0=5...(16) QB GLN 59 + H ALA 116 OK 34 96 - 36 - 2211=6, 2.5/2219=3...(15) QB GLU 67 + H LEU 68 OK 30 46 - 65 - 4.0=58, 3.3/217=6...(7) HB2 PRO 112 + H ALA 416 OK 25 100 - 25 - 3.9/634=4, 2.3/3805=4...(10) HB2 PRO 112 + H ALA 116 OK 25 100 - 25 - 3.9/634=4, 2.3/3805=4...(10) QB GLU 114 - H ALA 116 OK 21 90 - 24 - 3.9/630=8, 2.5/3874=5...(5) QB GLU 114 - H ALA 416 OK 21 90 - 23 - 3.9/630=5, 2.5/3874=4...(7) QB GLU 67 - H ALA 416 poor 10 73 - 13 - ~8138=2, 2.5/2476=2...(4) QB GLU 67 - H ALA 116 poor 9 73 - 13 - ~8138=2, 2.5/2476=2...(4) QB GLU 67 - H LEU 368 poor 9 46 - 20 - 4.9/2517=3, 3.3/217=3...(9) HG3 PRO 98 - H ALA 416 lone 9 100 - 9 - 1563=2, 3.8/3438=1 HG3 PRO 98 - H ALA 116 lone 9 100 - 9 - 1563=2 HG2 PRO 109 - H ALA 416 lone 7 99 - 8 - 1685/3.6=2, 3889/3.6=2 HG2 PRO 109 - H ALA 116 lone 7 99 - 7 - 1685/3.7=2, 3889/3.6=2 HB2 LEU 118 - H ALA 416 lone 6 76 - 8 - 3907/4.6=1, 1685/3.6=1 HB2 LEU 118 - H ALA 116 lone 6 76 - 8 - 3907/4.6=1, 1685/3.7=1 HB3 PRO 58 - H LEU 68 poor 5 48 - 11 - 8258/4.5=3, 3.0/2181=1 HB3 PRO 58 - H LEU 368 poor 5 48 - 11 - 8258/4.8=3, 3.0/2181=1 HB2 GLU 60 - H ALA 416 lone 5 63 - 8 - ~8138=1, 8137/2.9=1 HB2 GLU 60 - H ALA 116 lone 5 63 - 7 - ~8138=1 QB GLN 59 - H LEU 368 lone 4 65 - 6 - 2211=1 QB GLN 59 - H LEU 68 lone 4 65 - 6 - 2211=1 HG3 PRO 97 - H ALA 416 lone 4 100 - 4 - HG3 PRO 97 - H ALA 116 lone 4 100 - 4 - HB3 PRO 38 - H ALA 416 lone 4 87 - 4 - HB2 PRO 112 - H LEU 368 lone 4 72 - 5 - HB2 PRO 112 - H LEU 68 lone 4 72 - 5 - HG3 PRO 40 - H ALA 416 lone 3 95 - 4 - 1563=1 HB3 PRO 38 - H ALA 116 lone 3 87 - 4 - HG3 PRO 40 - H ALA 116 lone 3 95 - 4 - 1563=1 QB GLN 105 - H ALA 416 lone 3 100 - 2 - QB GLN 105 - H ALA 116 lone 2 100 - 2 - QB GLU 114 - H LEU 68 lone 2 59 - 4 - 2.5/3874=1 QB GLU 114 - H LEU 368 lone 2 59 - 4 - QB GLU 85 - H ALA 116 lone 2 71 - 3 - QB GLU 85 - H ALA 416 lone 2 71 - 3 - HG3 PRO 40 - H LEU 68 lone 2 64 - 3 - 1563=1 HG3 PRO 40 - H LEU 368 lone 2 64 - 3 - 1563=1 QB GLN 105 - H LEU 368 lone 2 72 - 2 - QB GLN 105 - H LEU 68 lone 2 72 - 2 - HG3 PRO 97 - H LEU 368 lone 1 72 - 2 - QB PRO 75 - H ALA 416 lone 1 98 - 2 - HG3 PRO 98 - H LEU 368 lone 1 71 - 2 - HG3 PRO 97 - H LEU 68 lone 1 72 - 2 - HG3 PRO 98 - H LEU 68 lone 1 71 - 2 - QB PRO 75 - H ALA 116 lone 1 98 - 1 - HB3 PRO 38 - H LEU 368 lone 1 56 - 2 - HB3 PRO 38 - H LEU 68 lone 1 56 - 2 - HB2 GLU 60 - H LEU 368 lone 1 38 - 3 - HB2 GLU 60 - H LEU 68 lone 1 38 - 3 - QG PRO 126 - H ALA 416 lone 1 57 - 1 - QG PRO 126 - H ALA 116 lone 1 57 - 1 - HG2 PRO 109 - H LEU 368 lone 1 69 - 1 - HB2 LEU 118 - H LEU 368 lone 1 48 - 1 - HG2 PRO 109 - H LEU 68 lone 1 69 - 1 - QB GLU 85 - H LEU 368 lone 1 44 - 1 - QB GLU 85 - H LEU 68 lone 1 44 - 1 - HB2 LEU 118 - H LEU 68 lone 1 48 - 1 - QB PRO 75 - H LEU 368 lone 0 68 - 0 - QB PRO 75 - H LEU 68 lone 0 68 - 0 - 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): 4 out of 16 assignments used, quality = 0.99: QD2 LEU 62 + H ALA 416 OK 78 100 - 79 - 2.1/978=15, ~1619=13...(21) QD2 LEU 62 + H ALA 116 OK 78 100 - 78 - 2.1/978=15, ~1619=13...(20) QD1 LEU 73 + H ALA 416 OK 49 100 - 49 - ~8141=11, 1618/2.9=8...(12) QD1 LEU 73 + H ALA 116 OK 48 100 - 48 - ~8141=11, 1618/2.9=8...(12) QD2 LEU 62 - H LEU 68 OK 11 71 - 15 - 2310/4.6=2, 2314=2, 2.1/978=2 QD2 LEU 62 - H LEU 368 OK 11 71 - 15 - 2310/4.6=2, 2314=2, 2.1/978=2 QD1 LEU 73 - H LEU 68 poor 8 72 - 11 - 3.1/971=2, 1926/4.6=1, ~195=1 QD1 LEU 73 - H LEU 368 poor 8 72 - 10 - 3.1/971=1, 1926/4.6=1 HB3 ARG 44 - H ALA 416 lone 6 93 - 6 - HB3 ARG 44 - H ALA 116 lone 5 93 - 6 - HB3 ARG 44 - H LEU 368 lone 3 62 - 5 - ~2488=1, 1811/4.0=1 HB3 ARG 44 - H LEU 68 lone 3 62 - 5 - ~2488=1, 1811/4.0=1 ?HB3 LEU 73 - H ALA 416 lone 1 39 - 2 - ?HB3 LEU 73 - H ALA 116 lone 1 39 - 2 - ?HB3 LEU 73 - H LEU 68 lone 0 23 - 1 - ?HB3 LEU 73 - H LEU 368 lone 0 23 - 1 - Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 2 out of 8 assignments used, quality = 0.93: QD1 LEU 62 + H ALA 416 OK 74 96 - 77 - 1619/2.9=19, 2305=9...(25) QD1 LEU 62 + H ALA 116 OK 73 96 - 77 - 1619/2.9=19, 2305=9...(26) ?HB3 LEU 73 - H ALA 416 OK 19 70 - 26 - 8140/2.9=6, 1679/3.6=6...(6) ?HB3 LEU 73 - H ALA 116 OK 17 70 - 25 - 8140/2.9=6, 1679/3.7=6...(6) QD1 LEU 62 - H LEU 68 poor 8 65 - 11 - 2305=1, 2.1/2314=1 QD1 LEU 62 - H LEU 368 poor 7 65 - 11 - 2305=1, 2.1/2314=1 ?HB3 LEU 73 - H LEU 68 lone 1 43 - 3 - ?HB3 LEU 73 - H LEU 368 lone 1 43 - 3 - Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 10 out of 24 assignments used, quality = 0.92: QD2 LEU 89 + H ALA 416 OK 38 90 - 42 - 3198=5, 2.1/3196=4...(18) QD2 LEU 89 + H ALA 116 OK 36 90 - 41 - 3198=5, 2.1/3196=4...(17) QD1 LEU 65 + H ALA 416 OK 32 100 - 32 - 1680/3.6=6, 1287/4.6=4...(9) QD1 LEU 65 + H ALA 116 OK 31 100 - 31 - 1680/3.7=5, 1287/4.6=4...(9) ?HB3 LEU 73 + H ALA 416 OK 15 96 - 15 - 1680/3.6=5, 1287/4.6=4 QD1 LEU 84 + H ALA 416 OK 14 93 - 15 - 8318/3.6=2, 1680/3.6=2 QD1 LEU 84 + H ALA 116 OK 14 93 - 15 - 8318/3.6=2, 1287/4.6=2...(4) ?HB3 LEU 73 + H ALA 116 OK 14 96 - 15 - 1680/3.7=4, 1287/4.6=4 QD1 LEU 65 + H LEU 68 OK 12 72 - 16 - 957/4.6=4, 2362/4.5=2...(4) QD1 LEU 65 + H LEU 368 OK 11 72 - 16 - 957/4.6=4, 2362/4.8=2...(4) QD1 LEU 87 - H ALA 416 lone 8 93 - 9 - QD1 LEU 87 - H ALA 116 lone 8 93 - 9 - QD1 LEU 84 - H LEU 368 poor 7 62 - 12 - 8323/4.6=6, 957/4.6=2 QD1 LEU 84 - H LEU 68 poor 7 62 - 11 - 8323/4.6=6, 957/4.6=2 QD2 LEU 89 - H LEU 368 lone 6 59 - 10 - 3198=1, 957/4.6=1, 4.8/404=1 QD2 LEU 89 - H LEU 68 lone 5 59 - 9 - 957/4.6=1, 3198=1 QD2 LEU 45 - H ALA 416 lone 4 73 - 6 - QD2 LEU 45 - H ALA 116 lone 4 73 - 6 - QD1 LEU 87 - H LEU 368 lone 3 62 - 5 - QD1 LEU 87 - H LEU 68 lone 3 62 - 5 - ?HB3 LEU 73 - H LEU 368 lone 3 65 - 4 - 957/4.6=2 ?HB3 LEU 73 - H LEU 68 lone 3 65 - 4 - 957/4.6=2 QD2 LEU 45 - H LEU 368 lone 1 46 - 2 - QD2 LEU 45 - H LEU 68 lone 1 46 - 2 - Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 8 out of 20 assignments used, quality = 0.92: QD2 LEU 68 + H LEU 68 OK 53 66 - 81 - 4.5=62, 196/3.0=14...(11) QD2 LEU 68 + H LEU 368 OK 48 66 - 73 - 196/3.0=14, 2534=11...(21) QG2 VAL 119 + H ALA 416 OK 21 100 - 21 - ~3883=4, 1759/3.0=4...(6) QG2 VAL 119 + H ALA 116 OK 20 100 - 21 - 1759/3.0=3, ~3883=3...(6) HG LEU 65 + H ALA 416 OK 16 100 - 16 - 2.1/979=3, 785/3.0=1...(4) HG LEU 65 + H ALA 116 OK 16 100 - 16 - 2.1/979=3, 785/3.0=1, 785/3.6=1 QD2 LEU 68 + H ALA 116 OK 12 97 - 12 - 2534=1, 2.1/2514=1, ~2485=1 QD2 LEU 68 + H ALA 416 OK 12 97 - 12 - 2534=1, 2.1/2514=1, ~2485=1 HG LEU 65 - H LEU 68 poor 10 72 - 14 - 956/4.6=3, 2463/4.0=2...(6) HG LEU 65 - H LEU 368 poor 9 72 - 13 - 956/4.6=3, 2463/4.0=2...(5) ?HB3 LEU 73 - H ALA 416 lone 8 100 - 8 - 1911/2.9=3 ?HB3 LEU 73 - H ALA 116 lone 8 100 - 8 - 1911/2.9=3 ?HB3 LEU 73 - H LEU 68 poor 8 72 - 11 - 1898/4.0=2, 196/3.0=2...(5) ?HB3 LEU 73 - H LEU 368 poor 8 72 - 10 - 1898/4.0=2, 956/4.6=2...(5) QG2 VAL 119 - H LEU 68 lone 5 71 - 7 - 956/4.6=1, 2463/4.0=1 QG2 VAL 119 - H LEU 368 lone 5 71 - 7 - 956/4.6=1, 2463/4.0=1 QD2 LEU 87 - H ALA 416 lone 5 81 - 6 - QD2 LEU 87 - H ALA 116 lone 5 81 - 6 - QD2 LEU 87 - H LEU 68 lone 3 51 - 5 - QD2 LEU 87 - H LEU 368 lone 3 51 - 5 - 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 36 100 - 37 - 1662=7, 3.6/631=4...(13) HB2 LEU 73 - H ALA 416 OK 24 99 - 24 - ~8141=6, ~8140=2...(7) HB2 LEU 73 - H ALA 116 OK 23 99 - 23 - ~8141=5, ~8140=2...(7) QB ALA 116 - H LEU 368 lone 6 71 - 9 - 1662=2, 1624/3.6=1 QB ALA 116 - H LEU 68 lone 6 71 - 8 - 1662=1 HB2 LEU 73 - H LEU 68 lone 3 70 - 4 - HB2 LEU 73 - H LEU 368 lone 3 70 - 4 - ?HB3 LEU 73 - H ALA 416 lone 3 92 - 3 - ?HB3 LEU 73 - H ALA 116 lone 3 92 - 3 - HG3 GLN 91 - H ALA 416 lone 1 63 - 1 - HG3 GLN 91 - H ALA 116 lone 1 63 - 1 - ?HB3 LEU 73 - H LEU 68 lone 0 61 - 1 - ?HB3 LEU 73 - H LEU 368 lone 0 61 - 1 - HG3 GLN 91 - H LEU 368 lone 0 38 - 0 - HG3 GLN 91 - H LEU 68 lone 0 38 - 0 - Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 4 out of 16 assignments used, quality = 0.96: QB ALA 115 + H ALA 116 OK 82 100 - 82 - 3.7=70, 2.9/630=10...(13) HG LEU 62 + H ALA 416 OK 41 99 - 42 - 2.1/978=7, ~1619=5...(15) HG LEU 62 + H ALA 116 OK 41 99 - 42 - 2.1/978=7, ~1619=5...(15) QB ALA 115 + H ALA 416 OK 38 100 - 38 - 1691=8, 2.9/630=6...(15) QB ALA 115 - H LEU 68 lone 4 71 - 5 - 1691=1 QB ALA 115 - H LEU 368 lone 4 71 - 5 - 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 68 lone 2 69 - 4 - HG LEU 62 - H LEU 368 lone 2 69 - 4 - HB3 LEU 45 - H LEU 368 lone 1 66 - 1 - HB3 LEU 45 - H LEU 68 lone 1 66 - 1 - ?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 68 lone 0 48 - 0 - ?HB3 LEU 73 - H LEU 368 lone 0 48 - 0 - Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 6 out of 40 assignments used, quality = 0.94: HB3 LEU 68 + H LEU 68 OK 59 68 - 86 - 4.0=79, 3.1/2514=7...(9) QB ALA 117 + H ALA 116 OK 50 100 - 50 - 1695/4.6=14, 1693=14...(8) HB3 LEU 68 + H LEU 368 OK 46 68 - 68 - 1.8/2521=8, 2494/3.0=8...(21) QB ALA 117 + H ALA 416 OK 35 100 - 35 - 1693=10, 2.9/631=7...(10) HB2 LEU 96 + H ALA 416 OK 11 83 - 13 - ~8140=4, 3.1/3358=2...(5) HB2 LEU 96 + H ALA 116 OK 11 83 - 13 - ~8140=4, 3.1/3358=2...(5) HB3 LEU 68 - H ALA 116 lone 9 98 - 9 - 3.1/980=1, 1.8/2521=1 HB3 LEU 68 - H ALA 416 lone 9 98 - 9 - 3.1/980=1, 1.8/2521=1 HB2 LEU 96 - H LEU 368 poor 6 53 - 12 - 2494/3.0=1, 3.0/3367=1 HB2 LEU 96 - H LEU 68 poor 6 53 - 12 - 2494/3.0=1, 3.0/3367=1 QB ALA 117 - H LEU 368 lone 6 72 - 8 - 1693=2, 2.9/533=1 HG3 ARG 70 - H LEU 68 lone 5 71 - 8 - 2596/3.6=3, 2494/3.0=1 QB ALA 117 - H LEU 68 lone 5 72 - 7 - 1693=2, 2.9/533=1 HG3 ARG 70 - H LEU 368 lone 5 71 - 7 - 2596/3.6=2 HB3 ARG 78 - H LEU 68 lone 3 71 - 4 - HB3 ARG 78 - H LEU 368 lone 3 71 - 4 - HG3 ARG 70 - H ALA 416 lone 2 100 - 2 - HG3 ARG 70 - H ALA 116 lone 2 100 - 2 - HB2 ARG 44 - H LEU 68 lone 2 49 - 4 - HB2 ARG 44 - H LEU 368 lone 2 49 - 4 - 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 - 4 - 3.0/2891=2 HB3 LYS 80 - H LEU 68 lone 2 42 - 4 - 3.0/2891=2 HB2 ARG 44 - H ALA 416 lone 1 78 - 2 - HB2 ARG 44 - H ALA 116 lone 1 78 - 2 - QB ALA 63 - H ALA 116 lone 1 71 - 2 - QB ALA 63 - H ALA 416 lone 1 71 - 1 - QG ARG 108 - H LEU 68 lone 1 71 - 1 - HB3 LYS 80 - H ALA 416 lone 1 68 - 2 - QG ARG 108 - H LEU 368 lone 1 71 - 1 - HB3 LYS 80 - H ALA 116 lone 1 68 - 2 - QB ALA 63 - H LEU 368 lone 1 44 - 2 - QB ALA 63 - H LEU 68 lone 1 44 - 2 - QG ARG 108 - H ALA 416 lone 1 100 - 1 - QG ARG 108 - H ALA 116 lone 1 100 - 1 - ?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 = 0.88: HB2 CYS 69 + H CYS 69 OK 75 96 - 78 - 4.0=69, 1.8/986=17...(5) HB2 CYS 69 + H CYS 369 OK 50 96 - 53 - 1.8/986=12, 2552=11...(11) HG2 MET 83 - H CYS 69 lone 6 99 - 6 - HG2 MET 83 - H CYS 369 lone 5 99 - 5 - HB3 PHE 50 - H CYS 69 lone 3 71 - 4 - 2009/5.0=3 HD3 ARG 44 - H CYS 69 lone 3 85 - 4 - HD3 ARG 44 - H CYS 369 lone 3 85 - 3 - HB2 PRO 97 - H CYS 369 lone 2 99 - 2 - HB2 PRO 97 - H CYS 69 lone 2 99 - 2 - HB3 PHE 50 - H CYS 369 lone 2 71 - 2 - Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 2 out of 6 assignments used, quality = 0.89: HB3 CYS 69 + H CYS 69 OK 78 99 - 78 - 4.0=68, 1.8/984=18...(8) HB3 CYS 69 + H CYS 369 OK 53 99 - 53 - 1.8/984=12, 2545=11...(11) HG2 GLN 59 - H CYS 69 lone 8 96 - 8 - 2224=2, 1.8/2220=1, 2.5/2212=1 HG2 PRO 112 - H CYS 69 poor 8 78 - 10 - 3149/8235=1, 3149/8235=1 HG2 PRO 112 - H CYS 369 poor 8 78 - 10 - 3149/8235=1, 3149/8235=1 HG2 GLN 59 - H CYS 369 lone 8 96 - 8 - 2224=2, 1.8/2220=1, 2.5/2212=1 Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 4 out of 28 assignments used, quality = 0.75: HB2 LEU 68 + H CYS 69 OK 46 57 - 80 - 4.2=71, 3.1/2515=10...(5) HB2 LEU 68 + H CYS 369 OK 27 57 - 47 - 3.1/2515=8, 1.8/2526=8...(11) QB GLU 67 + H CYS 69 OK 23 97 - 23 - 4.0/959=8, 2250=4...(8) QB GLU 67 + H CYS 369 OK 20 97 - 21 - 4.0/959=6, 4.9/2518=4...(7) HB2 GLU 60 - H CYS 369 lone 7 99 - 7 - 2250=1, 1.8/2251=1 HB2 GLU 60 - H CYS 69 lone 7 99 - 7 - 2250=1, 1.8/2251=1 QB GLN 59 - H CYS 69 lone 6 76 - 8 - 2.5/986=2, 2212=2, 2.5/2220=1 QB GLN 59 - H CYS 369 lone 6 76 - 8 - 2.5/2224=2, 2212=2, 2.5/2220=1 HG3 MET 83 - H CYS 69 lone 4 89 - 5 - 1.8/984=2 HB3 GLN 64 - H CYS 69 lone 4 99 - 4 - 2464/5.0=1 HG3 MET 83 - H CYS 369 lone 4 89 - 4 - 1.8/984=1 HB2 LEU 118 - H CYS 369 lone 3 96 - 3 - 3907/4.6=1, ~2555=1 HB2 LEU 118 - H CYS 69 lone 3 96 - 3 - 3907/4.6=1 QB GLN 71 - H CYS 69 lone 3 99 - 3 - HB3 GLN 64 - H CYS 369 lone 3 99 - 3 - HG3 PRO 40 - H CYS 369 lone 2 78 - 3 - HG3 PRO 40 - H CYS 69 lone 2 78 - 3 - QB GLN 71 - H CYS 369 lone 2 99 - 2 - ~1386=1 QB GLU 114 - H CYS 369 lone 2 85 - 2 - QB GLU 114 - H CYS 69 lone 2 85 - 2 - HG2 PRO 109 - H CYS 369 lone 2 65 - 2 - HG2 PRO 109 - H CYS 69 lone 2 65 - 2 - QG GLU 53 - H CYS 69 lone 1 83 - 2 - QB GLU 85 - H CYS 69 lone 1 97 - 1 - QB GLU 85 - H CYS 369 lone 1 97 - 1 - QG GLU 53 - H CYS 369 lone 1 83 - 1 - QG GLU 90 - H CYS 69 lone 1 99 - 1 - QG GLU 90 - H CYS 369 lone 1 99 - 1 - Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 3 out of 6 assignments used, quality = 0.93: HA CYS 69 + H ARG 70 OK 68 68 - 100 - 3.6=100 HD3 ARG 70 + H ARG 370 OK 56 78 - 71 - 3.0/2607=10, 1.8/2599=7...(25) HD3 ARG 70 + H ARG 70 OK 53 78 - 68 - 6.3=25, 3.2/989=11...(13) HA CYS 69 - H ARG 370 OK 26 68 - 38 - 3.0/194=9, 3.0/2544=6...(10) HD3 ARG 108 - H ARG 370 OK 14 100 - 14 - 3653=2, 1.8/3656=2...(6) HD3 ARG 108 - H ARG 70 OK 14 100 - 14 - 3653=2, 1.8/3656=2...(6) Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 2 out of 30 assignments used, quality = 0.94: QB ARG 70 + H ARG 70 OK 88 89 - 99 - 3.2=99, 2.5/2607=7...(13) QB ARG 70 + H ARG 370 OK 50 89 - 57 - 2.5/197=7, 2.5/2607=6...(32) HG LEU 93 - H ARG 370 OK 18 100 - 18 - 2.1/3293=4, ~3276=4...(5) HG LEU 93 - H ARG 70 OK 18 100 - 18 - 2.1/3293=4, ~3276=4...(5) HB2 PRO 109 - H ARG 370 OK 16 100 - 16 - 3704=3, 3.0/197=2...(5) HB2 PRO 109 - H ARG 70 OK 16 100 - 16 - 3704=3, 3.0/197=2...(5) QG PRO 75 - H ARG 370 OK 15 98 - 16 - ~2688=3, ~2687=3...(6) QG PRO 75 - H ARG 70 OK 15 98 - 15 - ~2688=3, ~2687=3...(7) HB2 ARG 103 - H ARG 370 lone 9 100 - 9 - 3569=1, 3.0/196=1 HB2 ARG 103 - H ARG 70 lone 8 100 - 8 - 3.0/196=1, 3569=1 HB3 GLU 60 - H ARG 370 lone 3 98 - 3 - HB3 GLU 60 - H ARG 70 lone 3 98 - 3 - QB GLU 76 - H ARG 370 lone 2 100 - 2 - QB GLU 76 - H ARG 70 lone 2 100 - 2 - HB2 GLU 53 - H ARG 70 lone 2 78 - 2 - HB2 GLU 53 - H ARG 370 lone 2 78 - 2 - QB GLN 82 - H ARG 70 lone 1 100 - 1 - QB GLN 82 - H ARG 370 lone 1 100 - 1 - HB3 PRO 126 - H ARG 370 lone 1 93 - 1 - HB3 PRO 126 - H ARG 70 lone 1 93 - 1 - HB3 PRO 98 - H ARG 370 lone 1 99 - 1 - HB3 PRO 98 - H ARG 70 lone 1 99 - 1 - QB ARG 123 - H ARG 70 lone 1 78 - 1 - QB ARG 123 - H ARG 370 lone 1 78 - 1 - HB2 GLU 113 - H ARG 70 lone 0 81 - 0 - HB2 GLU 113 - H ARG 370 lone 0 81 - 0 - 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 70 lone 0 78 - 0 - QB GLU 54 - H ARG 370 lone 0 78 - 0 - Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 4 out of 12 assignments used, quality = 0.91: QD1 LEU 84 + H ARG 370 OK 64 100 - 64 - 2996/3.0=16, 8321=14...(17) QD1 LEU 84 + H ARG 70 OK 62 100 - 63 - 2996/3.0=15, 8321=13...(17) ?HB3 LEU 73 + H ARG 370 OK 20 95 - 21 - 2573/3.3=3, 2572/4.9=2...(9) ?HB3 LEU 73 + H ARG 70 OK 18 95 - 19 - 2573/3.2=3, 2572/5.0=2...(9) QD1 LEU 65 - H ARG 370 OK 16 95 - 17 - 2556/3.6=2, 2563/4.2=2...(4) QD1 LEU 65 - H ARG 70 OK 15 95 - 16 - 2556/3.6=2, 2563/4.6=2...(4) QD1 LEU 87 - H ARG 370 OK 13 100 - 13 - 2573/3.3=1, 2560/4.2=1...(5) QD1 LEU 87 - H ARG 70 OK 13 100 - 13 - 2573/3.2=1, 2560/4.6=1...(4) QD2 LEU 89 - H ARG 370 OK 12 100 - 12 - 2573/3.3=2, 3185/3.6=1...(5) QD2 LEU 89 - H ARG 70 OK 12 100 - 12 - 2573/3.2=2, 3185/3.6=1...(5) QD2 LEU 45 - H ARG 370 lone 6 97 - 6 - QD2 LEU 45 - H ARG 70 lone 5 97 - 5 - Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.51 A): 6 out of 12 assignments used, quality = 0.95: QD1 LEU 93 + H ARG 370 OK 47 97 - 48 - 3275/3.0=12, 3299=9...(13) QD1 LEU 93 + H ARG 70 OK 46 97 - 48 - 3275/3.0=12, 3299=9...(14) ?HB3 LEU 73 + H ARG 370 OK 36 100 - 36 - 1904/3.0=10, 8275/4.2=6...(10) ?HB3 LEU 73 + H ARG 70 OK 35 100 - 35 - 1904/3.0=10, 8275/4.6=5...(10) QD1 LEU 118 + H ARG 370 OK 33 95 - 35 - 3922=5, 8276/4.2=4...(11) QD1 LEU 118 + H ARG 70 OK 32 95 - 33 - 3922=5, 3940/3.0=4...(11) QD2 LEU 118 - H ARG 370 OK 17 57 - 29 - 2.1/3922=5, 3.8/196=3...(11) QD2 LEU 118 - H ARG 70 OK 16 57 - 28 - 2.1/3922=4, 3.8/196=3...(11) QD2 LEU 68 - H ARG 70 OK 15 73 - 20 - 5.0/194=11, 278/4.5=2...(4) QD2 LEU 68 - H ARG 370 OK 15 73 - 20 - 5.0/194=7, 2535/4.6=5...(5) HB3 LEU 96 - H ARG 370 lone 5 71 - 8 - 3.1/3356=1 HB3 LEU 96 - H ARG 70 lone 5 71 - 7 - 3.1/3356=1 Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A): 4 out of 6 assignments used, quality = 0.77: QG2 VAL 88 + H ARG 370 OK 47 100 - 47 - 8233/3.6=13, 2561/4.2=11...(10) QG2 VAL 88 + H ARG 70 OK 45 100 - 45 - 8233/3.6=13, 2557/4.6=10...(10) ?HB3 LEU 73 + H ARG 370 OK 13 99 - 13 - 2561/4.2=4, 2557/4.2=4 ?HB3 LEU 73 + H ARG 70 OK 11 99 - 11 - 2561/4.6=3, 2554/3.6=3 QG1 VAL 119 - H ARG 370 lone 3 83 - 4 - QG1 VAL 119 - H ARG 70 lone 3 83 - 4 - Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 2 out of 8 assignments used, quality = 0.77: HB3 TRP 72 + H ARG 374 OK 55 100 - 55 - 1.8/2647=17, 2642=16...(8) HB3 TRP 72 + H ARG 74 OK 49 100 - 49 - 4.5/289=16, 1.8/2647=14...(8) HD3 ARG 78 - H ARG 374 lone 8 100 - 8 - HD3 ARG 78 - H ARG 74 lone 8 100 - 8 - QB TYR 52 - H ARG 374 lone 2 89 - 2 - QB TYR 52 - H ARG 74 lone 2 89 - 2 - 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): 6 out of 10 assignments used, quality = 0.92: QD ARG 74 + H ARG 74 OK 50 98 - 51 - 5.2=31, 1270/4.0=9...(6) HD3 PRO 75 + H ARG 74 OK 41 68 - 60 - 4.8=39, 1.8/2706=14...(8) QD ARG 74 + H ARG 374 OK 33 98 - 34 - 2659/4.0=7, 1270/4.0=6...(10) HD2 ARG 70 + H ARG 374 OK 30 73 - 41 - 1.8/2605=8, 3.0/2608=8...(8) HD2 ARG 70 + H ARG 74 OK 29 73 - 40 - 1.8/2605=8, 3.0/2608=7...(8) HD3 PRO 75 + H ARG 374 OK 25 68 - 36 - 1.8/2706=9, 2704=7...(11) HD2 ARG 44 - H ARG 374 lone 5 81 - 6 - HD2 ARG 44 - H ARG 74 lone 5 81 - 6 - QD ARG 124 - H ARG 374 lone 3 89 - 3 - QD ARG 124 - H ARG 74 lone 3 89 - 3 - Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 4 out of 30 assignments used, quality = 0.92: QB ARG 70 + H ARG 374 OK 52 89 - 59 - 2.5/2610=16, 2.5/2608=11...(13) QB ARG 70 + H ARG 74 OK 52 89 - 58 - 2.5/2610=16, 2.5/2608=11...(13) QG PRO 75 + H ARG 74 OK 43 98 - 44 - 2.2/2704=19, 2.2/2706=18...(5) QG PRO 75 + H ARG 374 OK 37 98 - 38 - 2.2/2704=11, 2.2/2706=11...(6) HB2 PRO 109 - H ARG 374 OK 18 100 - 18 - 3.0/314=6, ~3673=2...(7) HB2 PRO 109 - H ARG 74 OK 18 100 - 18 - 3.0/314=6, ~3673=2...(7) QB GLU 76 - H ARG 374 OK 17 100 - 17 - 3.2/292=11, 2738/305=2...(4) QB GLU 76 - H ARG 74 OK 17 100 - 17 - 3.2/292=11, 2738/305=2...(4) HG LEU 93 - H ARG 374 OK 10 100 - 10 - 2.1/999=3, ~3287=1...(4) HG LEU 93 - H ARG 74 lone 10 100 - 10 - 2.1/999=3, ~3287=1, 2702/4.8=1 HB2 ARG 103 - H ARG 374 lone 8 100 - 8 - 449/3.6=2, 3569/4.6=1, 3.8/291=1 HB3 GLU 60 - H ARG 374 lone 8 98 - 8 - 2234/4.0=2, 2233/4.6=2 HB2 ARG 103 - H ARG 74 lone 8 100 - 8 - 449/3.6=1, 3.8/291=1, 3569/4.6=1 HB3 GLU 60 - H ARG 74 lone 7 98 - 7 - 2234/4.2=2, 1.8/2482=1 QB ARG 123 - H ARG 374 lone 4 78 - 5 - 4.0/290=1 QB ARG 123 - H ARG 74 lone 4 78 - 5 - 4.0/290=1 HB2 GLU 53 - H ARG 374 lone 2 78 - 3 - HB2 GLU 53 - H ARG 74 lone 2 78 - 3 - HB3 PRO 98 - H ARG 374 lone 1 99 - 1 - HB3 PRO 98 - H ARG 74 lone 1 99 - 1 - HB3 PRO 126 - H ARG 374 lone 1 93 - 1 - HB3 PRO 126 - H ARG 74 lone 1 93 - 1 - QB GLN 82 - H ARG 374 lone 1 100 - 1 - QB GLN 82 - H ARG 74 lone 1 100 - 1 - HB2 GLU 81 - H ARG 374 lone 1 87 - 1 - HB2 GLU 81 - H ARG 74 lone 1 87 - 1 - HB2 GLU 113 - H ARG 374 lone 1 81 - 1 - HB2 GLU 113 - H ARG 74 lone 1 81 - 1 - QB GLU 54 - H ARG 374 lone 0 78 - 1 - QB GLU 54 - H ARG 74 lone 0 78 - 1 - Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 5 out of 36 assignments used, quality = 0.93: HB3 ARG 74 + H ARG 74 OK 52 63 - 83 - 4.0=75, 4.8/2704=8...(6) HB2 ARG 108 + H ARG 374 OK 44 99 - 45 - 2.5/3650=11, 3.0/312=9...(8) HB2 ARG 108 + H ARG 74 OK 43 99 - 44 - 2.5/3650=10, 3.0/312=9...(8) HG2 ARG 70 + H ARG 374 OK 32 71 - 46 - 3.8/2610=10, 1.8/2604=9...(10) HG2 ARG 70 + H ARG 74 OK 32 71 - 45 - 3.8/2610=9, 1.8/2604=9...(10) QE MET 83 - H ARG 374 OK 24 100 - 24 - 8128/4.6=5, 1641/3.6=5...(10) QE MET 83 - H ARG 74 OK 23 100 - 23 - 8128/4.6=5, 1641/3.6=5...(9) HB3 ARG 74 - H ARG 374 OK 22 63 - 36 - 4.8/2704=5, 4.8/2706=5...(12) QB LEU 84 - H ARG 374 OK 17 93 - 18 - 2.3/1003=3, 8249/4.6=3...(7) QB LEU 84 - H ARG 74 OK 16 93 - 18 - 2.3/1003=3, 8249/4.6=3...(7) HG3 PRO 109 - H ARG 374 OK 12 81 - 15 - 2.3/314=6, ~3673=2...(4) HG3 PRO 109 - H ARG 74 OK 12 81 - 15 - 2.3/314=6, ~3673=2...(4) HB2 LEU 86 - H ARG 374 lone 7 100 - 7 - 2648/3.6=1, 3.1/1004=1 HB2 LEU 86 - H ARG 74 lone 6 100 - 7 - 2648/3.6=1, 3.1/1004=1 HB2 LEU 62 - H ARG 374 lone 6 89 - 7 - 3.1/1002=2 QB ARG 48 - H ARG 374 lone 6 95 - 6 - 4.0/138=2 HB2 LEU 62 - H ARG 74 lone 6 89 - 7 - 3.1/1002=2 QB ARG 48 - H ARG 74 lone 6 95 - 6 - 4.0/138=2 HG2 ARG 78 - H ARG 374 lone 5 100 - 5 - 3.0/993=1 HG2 ARG 78 - H ARG 74 lone 5 100 - 5 - 3.0/993=1 HB2 LEU 45 - H ARG 374 lone 4 93 - 4 - HB2 LEU 45 - H ARG 74 lone 4 93 - 4 - HG3 ARG 103 - H ARG 374 lone 3 68 - 4 - HG3 ARG 123 - H ARG 374 lone 3 89 - 3 - HG3 ARG 103 - H ARG 74 lone 3 68 - 4 - HG3 ARG 123 - H ARG 74 lone 2 89 - 3 - HB3 ARG 124 - H ARG 374 lone 2 60 - 3 - HB3 ARG 124 - H ARG 74 lone 2 60 - 3 - HB3 GLU 53 - H ARG 374 lone 2 81 - 2 - HB3 GLU 53 - H ARG 74 lone 2 81 - 2 - QD LYS 80 - H ARG 374 lone 1 63 - 2 - HB3 GLU 41 - H ARG 374 lone 1 68 - 2 - QD LYS 80 - H ARG 74 lone 1 63 - 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 = 0.86: QG ARG 108 + H ARG 374 OK 40 90 - 45 - 3650=10, 3.3/312=7...(10) QG ARG 108 + H ARG 74 OK 39 90 - 44 - 3650=10, 3.3/312=7...(10) HG3 ARG 70 + H ARG 374 OK 39 90 - 43 - 3.8/2610=8, 1.8/2608=7...(10) HG3 ARG 70 + H ARG 74 OK 38 90 - 42 - 3.8/2610=8, 1.8/2608=7...(10) HB2 LEU 96 - H ARG 374 lone 6 100 - 6 - 3338/3.6=1, 911/4.6=1 HB2 LEU 96 - H ARG 74 lone 5 100 - 5 - 3338/3.6=1, 911/4.6=1 HB3 ARG 78 - H ARG 374 lone 4 90 - 4 - HB3 ARG 78 - H ARG 74 lone 4 90 - 4 - HB3 LEU 122 - H ARG 374 lone 2 71 - 3 - HB3 LEU 122 - H ARG 74 lone 2 71 - 3 - QB ALA 117 - H ARG 374 lone 2 78 - 2 - 4.6/998=1 QB ALA 117 - H ARG 74 lone 2 78 - 2 - HB3 LEU 68 - H ARG 374 lone 1 60 - 2 - HB3 LEU 68 - H ARG 74 lone 1 60 - 2 - QB ALA 63 - H ARG 374 lone 1 100 - 1 - QB ALA 63 - H ARG 74 lone 1 100 - 1 - ?HB3 LEU 73 - H ARG 374 lone 0 56 - 0 - ?HB3 LEU 73 - H ARG 74 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 = 0.97: HB2 LEU 73 + H ARG 74 OK 90 99 - 91 - 4.6=80, 4.0/289=14...(14) HB2 LEU 73 + H ARG 374 OK 67 99 - 68 - 3.1/1001=14, 4.0/289=13...(15) QB ALA 116 - H ARG 374 OK 19 89 - 21 - 8141/4.6=12, 235/3.6=3 QB ALA 116 - H ARG 74 OK 18 89 - 20 - 8141/4.6=11, 235/3.6=3 HG3 GLN 91 - H ARG 374 lone 5 92 - 6 - 3215/4.6=2, 235/3.6=1 QG2 THR 56 - H ARG 374 lone 5 85 - 6 - 2.1/312=1, 2679/4.8=1 QG2 THR 56 - H ARG 74 lone 5 85 - 6 - 2.1/312=1, 2679/4.8=1 HG3 GLN 91 - H ARG 74 lone 5 92 - 5 - 3215/4.6=1 ?HB3 LEU 73 - H ARG 374 lone 4 91 - 4 - ?HB3 LEU 73 - H ARG 74 lone 4 91 - 4 - Peak 999 from n15no.peaks (0.94, 8.35, 112.81 ppm; 4.40 A): 4 out of 12 assignments used, quality = 0.78: ?HB3 LEU 73 + H ARG 374 OK 45 100 - 45 - 1911/4.6=11, 1906/4.6=10...(13) ?HB3 LEU 73 + H ARG 74 OK 43 100 - 43 - 1911/4.6=11, 1906/4.6=9...(12) QD1 LEU 93 + H ARG 374 OK 16 97 - 17 - 2681/4.8=4, 3287/3.0=2...(6) QD1 LEU 93 + H ARG 74 OK 16 97 - 17 - 2681/4.8=4, 3287/3.0=2...(6) HB3 LEU 96 - H ARG 374 lone 6 71 - 8 - 3334/3.6=2, 905/4.6=2...(4) HB3 LEU 96 - H ARG 74 lone 6 71 - 8 - 3334/3.6=2, 905/4.6=2...(4) QD2 LEU 68 - H ARG 374 lone 5 73 - 6 - 2483/3.6=1 QD2 LEU 68 - H ARG 74 lone 4 73 - 6 - 2483/3.6=1 QD1 LEU 118 - H ARG 374 lone 4 95 - 4 - QD1 LEU 118 - H ARG 74 lone 4 95 - 4 - QD2 LEU 118 - H ARG 374 lone 1 57 - 2 - QD2 LEU 118 - H ARG 74 lone 1 57 - 2 - Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + H ARG 374 OK 83 100 - 83 - 238/3.6=20, 1790=19...(12) QD2 LEU 73 + H ARG 74 OK 74 100 - 74 - 238/3.6=20, 1790=17...(10) Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 8 assignments used, quality = 0.93: QD1 LEU 73 + H ARG 374 OK 78 99 - 79 - 1929=20, 2.1/1001=19...(12) QD1 LEU 73 + H ARG 74 OK 68 99 - 69 - 1929=18, 2.1/1001=17...(10) QD2 LEU 62 - H ARG 374 OK 22 96 - 23 - 8208/4.6=6, 237/3.6=4...(5) QD2 LEU 62 - H ARG 74 OK 20 96 - 21 - 8208/4.6=6, 237/3.6=4...(4) HB3 ARG 44 - H ARG 374 lone 7 81 - 8 - 237/3.6=2 HB3 ARG 44 - H ARG 74 lone 6 81 - 8 - 237/3.6=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): 8 out of 10 assignments used, quality = 0.89: HG LEU 73 + H ARG 374 OK 46 73 - 63 - 2.1/1001=15, 2.1/1929=12...(12) HG LEU 73 + H ARG 74 OK 39 73 - 53 - 2.1/1001=13, 3.0/998=12...(10) QD1 LEU 84 + H ARG 374 OK 20 63 - 33 - 2683/4.8=4, 2680/4.8=4...(12) QD1 LEU 84 + H ARG 74 OK 20 63 - 32 - 2683/4.8=4, 2680/4.8=4...(12) ?HB3 LEU 73 + H ARG 374 OK 16 97 - 17 - 2683/4.8=3, 2680/4.8=2...(5) ?HB3 LEU 73 + H ARG 74 OK 16 97 - 16 - 2683/4.8=3, 2680/4.8=2...(5) QD1 LEU 65 + H ARG 374 OK 13 93 - 14 - 1901/4.6=3, 1933/4.6=2 QD1 LEU 65 + H ARG 74 OK 12 93 - 13 - 1901/4.6=3, 1933/4.6=2 QD1 LEU 87 - H ARG 374 poor 8 63 - 13 - 1933/4.6=2, 3133/1001=2...(6) QD1 LEU 87 - H ARG 74 poor 8 63 - 12 - 1933/4.6=2, 3133/1001=2...(5) Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 10 out of 24 assignments used, quality = 0.89: QG2 VAL 77 + H ARG 374 OK 31 100 - 32 - 1739=13, 1735/4.8=3...(10) QG2 VAL 77 + H ARG 74 OK 31 100 - 31 - 1739=13, 1735/4.8=3...(10) QG1 VAL 77 + H ARG 374 OK 21 96 - 22 - 2.1/1739=11, 2770/292=2...(5) QG1 VAL 77 + H ARG 74 OK 21 96 - 22 - 2.1/1739=10, 2770/292=2...(5) QG2 ILE 100 + H ARG 374 OK 17 98 - 17 - 1609/4.6=2, 1614/3.6=2...(6) QG2 ILE 100 + H ARG 74 OK 17 98 - 17 - 1609/4.6=2, 1614/3.6=2...(5) QD1 ILE 100 + H ARG 374 OK 15 97 - 15 - 2728/3.6=2, 4.2/313=2...(6) QD1 ILE 100 + H ARG 74 OK 14 97 - 15 - 2728/3.6=2, 4.2/313=2...(6) QD2 LEU 86 + H ARG 374 OK 14 100 - 14 - 3079/4.6=4, 4008/3.6=2...(4) QD2 LEU 86 + H ARG 74 OK 13 100 - 13 - 3079/4.6=4, 4008/3.6=2 QQG VAL 104 - H ARG 374 lone 6 85 - 7 - 3591/4.6=3 QQG VAL 104 - H ARG 74 lone 6 85 - 7 - 3591/4.6=3 QG1 VAL 88 - H ARG 374 lone 6 90 - 7 - 8193/4.6=1 QD1 LEU 122 - H ARG 374 lone 6 78 - 7 - 3.9/312=1 QG1 VAL 88 - H ARG 74 lone 6 90 - 6 - 8193/4.6=1 QD1 LEU 122 - H ARG 74 lone 6 78 - 7 - 3.9/312=1 QD2 LEU 122 - H ARG 374 lone 5 76 - 7 - 3.9/312=1 QD2 LEU 122 - H ARG 74 lone 5 76 - 7 - 3.9/312=1 HB3 LEU 96 - H ARG 374 lone 4 60 - 7 - 1.8/997=1, 3334/3.6=1, 905/4.6=1 HB3 LEU 96 - H ARG 74 lone 4 60 - 6 - 1.8/997=1, 3334/3.6=1, 905/4.6=1 ?HB3 LEU 73 - H ARG 374 lone 4 100 - 4 - 2681/4.8=1 ?HB3 LEU 73 - H ARG 74 lone 4 100 - 4 - 2681/4.8=1 QD2 LEU 118 - H ARG 374 lone 3 73 - 4 - QD2 LEU 118 - H ARG 74 lone 3 73 - 4 - Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 2 out of 20 assignments used, quality = 0.93: HG2 GLU 76 + H GLU 76 OK 75 97 - 77 - 5.0=56, 2748/3.0=17...(12) HG2 GLU 76 + H GLU 376 OK 71 97 - 74 - 2737=16, 2.5/2738=15...(18) HG2 GLN 101 - H GLU 376 lone 6 100 - 6 - 1015/4.6=1 HG2 GLN 101 - H GLU 76 lone 6 100 - 6 - 1015/4.6=1 HG2 GLU 114 - H GLU 76 lone 5 95 - 5 - HG2 GLU 114 - H GLU 376 lone 5 95 - 5 - HG2 GLU 67 - H GLU 376 lone 5 100 - 5 - HG2 GLU 67 - H GLU 76 lone 5 100 - 5 - HG3 GLU 60 - H GLU 376 lone 3 76 - 4 - HG3 GLU 60 - H GLU 76 lone 3 76 - 4 - HB2 PRO 58 - H GLU 76 lone 3 90 - 3 - HB2 PRO 58 - H GLU 376 lone 3 90 - 3 - HB2 PRO 98 - H GLU 76 lone 2 78 - 2 - HB2 PRO 98 - H GLU 376 lone 2 78 - 2 - HG2 GLU 85 - H GLU 76 lone 2 95 - 2 - HG2 GLU 85 - H GLU 376 lone 2 95 - 2 - HG2 GLU 60 - H GLU 376 lone 1 60 - 2 - HG2 GLU 60 - H GLU 76 lone 1 60 - 2 - QG GLN 105 - H GLU 376 lone 1 76 - 2 - QG GLN 105 - H GLU 76 lone 1 76 - 2 - Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 4 out of 22 assignments used, quality = 0.98: QG2 VAL 77 + H GLU 376 OK 64 96 - 67 - 1741=21, 4.0/294=13...(17) QG2 VAL 77 + H GLU 76 OK 62 96 - 65 - 1741=20, 4.0/294=15...(17) QG1 VAL 77 + H GLU 376 OK 59 100 - 60 - 2.1/1741=17, 2770=14...(11) QG1 VAL 77 + H GLU 76 OK 58 100 - 58 - 2.1/1741=16, 4.0/294=15...(11) QD2 LEU 86 - H GLU 376 OK 11 99 - 11 - 2694/3.6=2, 2.1/1012=1 QD2 LEU 86 - H GLU 76 OK 11 99 - 11 - 2694/3.5=2, 2.1/1012=1 QG2 ILE 100 - H GLU 376 lone 6 100 - 6 - 3.2/310=1, 2694/3.6=1 QG2 ILE 100 - H GLU 76 lone 6 100 - 6 - 3.2/310=1, 2694/3.5=1 QD1 ILE 100 - H GLU 376 lone 5 87 - 6 - QD1 ILE 100 - H GLU 76 lone 5 87 - 6 - QG1 VAL 88 - H GLU 376 lone 5 98 - 5 - 2770=1 QG1 VAL 88 - H GLU 76 lone 5 98 - 5 - 2770=1 HB3 LEU 96 - H GLU 376 lone 4 78 - 6 - 3.0/1014=2, 2694/3.6=2 HB3 LEU 96 - H GLU 76 lone 4 78 - 6 - 3.0/1014=2, 2694/3.5=2 QD2 LEU 118 - H GLU 376 lone 4 89 - 4 - QD2 LEU 118 - H GLU 76 lone 3 89 - 4 - ?HB3 LEU 73 - H GLU 376 lone 3 100 - 3 - ?HB3 LEU 73 - H GLU 76 lone 3 100 - 3 - QQG VAL 104 - H GLU 376 lone 3 68 - 4 - QQG VAL 104 - H GLU 76 lone 3 68 - 4 - QD1 LEU 122 - H GLU 376 lone 1 60 - 2 - QD1 LEU 122 - H GLU 76 lone 1 60 - 2 - Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 4 out of 12 assignments used, quality = 0.66: QD1 LEU 84 + H GLU 376 OK 33 99 - 34 - 3007/3.6=13, 2697/3.8=8...(10) QD1 LEU 84 + H GLU 76 OK 33 99 - 33 - 3007/3.5=13, 2697/3.9=8...(9) ?HB3 LEU 73 + H GLU 376 OK 13 96 - 13 - 2697/3.8=4, 2695/3.6=4 ?HB3 LEU 73 + H GLU 76 OK 12 96 - 13 - 2697/3.9=4, 2695/3.5=4 QD1 LEU 87 - H GLU 376 lone 9 99 - 9 - 2697/3.8=2, 2695/3.6=2 QD1 LEU 87 - H GLU 76 lone 9 99 - 9 - 2695/3.5=2, 2697/3.9=2 QD1 LEU 65 - H GLU 376 lone 9 99 - 9 - 2697/3.8=2, 2695/3.6=2 QD1 LEU 65 - H GLU 76 lone 8 99 - 8 - 2697/3.9=2, 2695/3.5=2 QD2 LEU 89 - H GLU 376 lone 8 98 - 8 - 2697/3.8=1, 2695/3.6=1, ~1888=1 QD2 LEU 89 - H GLU 76 lone 8 98 - 8 - 2697/3.9=1, 2695/3.5=1, ~1888=1 QD2 LEU 45 - H GLU 376 lone 4 89 - 5 - 2697/3.8=1, 2695/3.6=1 QD2 LEU 45 - H GLU 76 lone 4 89 - 5 - 2697/3.9=1, 2695/3.5=1 Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 6 out of 16 assignments used, quality = 0.72: HB3 ARG 78 + H GLU 376 OK 23 87 - 26 - 4.1/296=15, 1019/4.6=3...(7) HB3 ARG 78 + H GLU 76 OK 22 87 - 25 - 4.1/296=14, 1019/4.6=3...(8) HG3 ARG 70 + H GLU 376 OK 18 87 - 21 - 2676/3.6=3, 2580/4.8=2...(6) HG3 ARG 70 + H GLU 76 OK 18 87 - 20 - 2676/3.5=3, 2580/4.8=2...(7) QG ARG 108 + H GLU 376 OK 18 87 - 20 - 1019/4.6=3, 3650/292=2...(8) QG ARG 108 + H GLU 76 OK 18 87 - 20 - 1019/4.6=3, 3650/292=2...(8) HB3 LYS 80 - H GLU 376 lone 3 96 - 3 - 1.8/1014=2 HB3 LYS 80 - H GLU 76 lone 3 96 - 3 - 1.8/1014=2 QB ALA 117 - H GLU 376 lone 3 96 - 3 - QB ALA 117 - H GLU 76 lone 3 96 - 3 - HB3 LEU 68 - H GLU 376 lone 2 100 - 2 - HB3 LEU 68 - H GLU 76 lone 2 100 - 2 - HB2 ARG 44 - H GLU 376 lone 2 99 - 2 - HB2 ARG 44 - H GLU 76 lone 2 99 - 2 - ?HB3 LEU 73 - H GLU 376 lone 1 61 - 1 - ?HB3 LEU 73 - H GLU 76 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 85 85 - 100 - 3.2=100 QB GLU 76 + H GLU 376 OK 53 85 - 63 - 2.5/2736=10, 2738=9...(21) QG PRO 75 + H GLU 76 OK 34 76 - 44 - 4.8=33, 2.2/310=5...(4) QG PRO 75 - H GLU 376 OK 23 76 - 30 - 2.2/310=6, 2.2/311=6...(7) HB2 PRO 109 - H GLU 376 poor 9 85 - 11 - 1.8/1014=5, 249/3.8=1, 246/3.6=1 HB2 PRO 109 - H GLU 76 poor 9 85 - 11 - 1.8/1014=5, 249/3.9=1, 246/3.5=1 HG LEU 93 - H GLU 376 lone 3 95 - 3 - HG LEU 93 - H GLU 76 lone 3 95 - 3 - HB3 GLU 60 - H GLU 376 lone 3 100 - 3 - HB3 GLU 60 - H GLU 76 lone 3 100 - 3 - HB2 ARG 103 - H GLU 376 lone 3 93 - 3 - HB2 ARG 103 - H GLU 76 lone 2 93 - 3 - HB3 PRO 98 - H GLU 76 lone 1 81 - 1 - HB3 PRO 98 - H GLU 376 lone 1 81 - 1 - HB3 PRO 126 - H GLU 376 lone 1 63 - 2 - HB3 PRO 126 - H GLU 76 lone 1 63 - 2 - QB GLU 54 - H GLU 76 lone 1 99 - 1 - QB GLU 54 - H GLU 376 lone 1 99 - 1 - QB GLN 82 - H GLU 76 lone 1 97 - 1 - QB GLN 82 - H GLU 376 lone 1 97 - 1 - HB2 GLU 81 - H GLU 76 lone 0 100 - 0 - HB2 GLU 81 - H GLU 376 lone 0 100 - 0 - HB2 GLU 113 - H GLU 76 lone 0 99 - 0 - HB2 GLU 113 - H GLU 376 lone 0 99 - 0 - HB3 PRO 97 - H GLU 76 lone 0 71 - 1 - HB3 PRO 97 - H GLU 376 lone 0 71 - 1 - Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.06 A): 2 out of 28 assignments used, quality = 0.94: HG3 GLU 76 + H GLU 76 OK 78 100 - 79 - 5.0=54, 2743/3.0=17...(12) HG3 GLU 76 + H GLU 376 OK 73 100 - 74 - 2741=15, 1.8/2737=14...(16) QB GLN 107 - H GLU 376 lone 6 97 - 6 - 4.0/306=2, 4.7/308=1, 2.5/308=1 QB GLN 107 - H GLU 76 lone 6 97 - 6 - 4.0/306=2, 4.7/308=1, 2.5/308=1 HG3 GLU 114 - H GLU 76 lone 4 85 - 5 - HG3 GLU 114 - H GLU 376 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 - 3.1/1008=1 QG GLU 125 - H GLU 376 lone 2 92 - 2 - QG GLU 125 - H GLU 76 lone 2 92 - 2 - HG2 PRO 58 - H GLU 76 lone 2 63 - 3 - HG2 PRO 58 - H GLU 376 lone 2 63 - 3 - HG2 PRO 97 - H GLU 376 lone 2 100 - 2 - HG2 PRO 97 - H GLU 76 lone 2 100 - 2 - HB2 PRO 126 - H GLU 376 lone 2 76 - 2 - HB2 PRO 126 - H GLU 76 lone 2 76 - 2 - HB2 GLN 64 - H GLU 76 lone 1 99 - 1 - HB2 GLN 64 - H GLU 376 lone 1 99 - 1 - HB VAL 119 - H GLU 376 lone 1 85 - 1 - HB VAL 119 - H GLU 76 lone 1 85 - 1 - HG2 PRO 40 - H GLU 376 lone 1 78 - 1 - HG2 PRO 40 - H GLU 76 lone 1 78 - 1 - QG GLU 54 - H GLU 76 lone 1 71 - 1 - QG GLU 54 - H GLU 376 lone 1 71 - 1 - HG2 GLU 41 - H GLU 376 lone 1 65 - 1 - HG2 GLU 41 - H GLU 76 lone 1 65 - 1 - HB2 PRO 38 - H GLU 76 lone 1 78 - 1 - HB2 PRO 38 - H GLU 376 lone 1 78 - 1 - Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 0 out of 26 assignments used, low quality = 0.43: HB3 ARG 74 - H GLU 376 OK 26 100 - 26 - 4.0/292=9, 4.8/2705=7...(5) HB3 ARG 74 - H GLU 76 OK 24 100 - 24 - 4.0/292=9, 4.8/2705=6...(5) HG2 ARG 78 - H GLU 376 poor 9 63 - 15 - 4.9/296=9, 2.9/1009=4 HG2 ARG 78 - H GLU 76 poor 9 63 - 14 - 4.9/296=8, 2.9/1009=4 HG LEU 84 - H GLU 376 poor 8 78 - 10 - 2.1/1008=5, 2693/3.6=3 HG LEU 84 - H GLU 76 poor 8 78 - 10 - 2.1/1008=5, 2693/3.5=3 HB3 ARG 124 - H GLU 376 lone 8 100 - 7 - 1.8/1014=3, 2693/3.6=2 HB3 ARG 124 - H GLU 76 lone 7 100 - 7 - 1.8/1014=3, 2693/3.5=2 HG LEU 86 - H GLU 376 lone 6 98 - 6 - 2693/3.6=1, 2.1/1007=1 HG LEU 86 - H GLU 76 lone 6 98 - 6 - 2693/3.5=1, 2.1/1007=1 QE MET 83 - H GLU 376 lone 5 76 - 7 - 1643/3.6=3 QE MET 83 - H GLU 76 lone 5 76 - 7 - 1643/3.5=3 HB ILE 100 - H GLU 376 lone 4 87 - 4 - 3.0/310=1, 2693/3.6=1 QB ARG 48 - H GLU 376 lone 4 93 - 4 - 3.2/305=1 HB ILE 100 - H GLU 76 lone 4 87 - 4 - 3.0/310=1, 2693/3.5=1 QB ARG 48 - H GLU 76 lone 4 93 - 4 - 3.2/305=1 HG LEU 87 - H GLU 376 lone 3 96 - 3 - 2.1/1008=1 HG LEU 87 - H GLU 76 lone 3 96 - 3 - 2.1/1008=1 HG3 PRO 112 - H GLU 376 lone 2 71 - 3 - 2693/3.6=1 HG3 PRO 112 - H GLU 76 lone 2 71 - 3 - 2693/3.5=1 HG2 ARG 123 - H GLU 376 lone 2 71 - 3 - HG2 ARG 123 - H GLU 76 lone 2 71 - 3 - HB3 GLU 41 - H GLU 376 lone 1 100 - 1 - HB3 GLU 41 - H GLU 76 lone 1 100 - 1 - HB3 GLU 53 - H GLU 76 lone 1 99 - 1 - HB3 GLU 53 - H GLU 376 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 = 0.32: HB3 PRO 109 - H GLU 376 OK 17 93 - 19 - 2696/3.8=7, 2692/3.6=6...(4) HB3 PRO 109 - H GLU 76 OK 17 93 - 19 - 2696/3.9=7, 2692/3.5=6...(4) QB ALA 61 - H GLU 376 lone 8 81 - 9 - 2.9/307=2, 2.1/308=1...(4) QB ALA 61 - H GLU 76 lone 7 81 - 9 - 2.9/307=2, 2.1/308=1, 2696/3.9=1 HG LEU 96 - H GLU 376 lone 7 100 - 7 - 2692/3.6=3, 2696/3.8=3 HG LEU 96 - H GLU 76 lone 6 100 - 6 - 2692/3.5=3, 2696/3.9=2 HB2 ARG 124 - H GLU 376 lone 6 71 - 8 - 2692/3.6=2, 2696/3.8=2 HB2 ARG 124 - H GLU 76 lone 6 71 - 8 - 2692/3.5=2, 2696/3.9=2 HB2 LYS 80 - H GLU 376 lone 3 100 - 3 - HB2 LYS 80 - H GLU 76 lone 3 100 - 3 - QB ARG 66 - H GLU 376 lone 2 97 - 2 - QB ARG 66 - H GLU 76 lone 2 97 - 2 - HB2 LEU 122 - H GLU 376 lone 2 73 - 3 - HB2 LEU 122 - H GLU 76 lone 2 73 - 2 - Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 2 out of 10 assignments used, quality = 0.46: HG2 GLU 76 + H VAL 377 OK 28 57 - 48 - 1.8/2755=11, 5.0/294=11...(9) HG2 GLU 76 + H VAL 77 OK 26 57 - 45 - 2.5/1017=13, 5.0/294=12...(7) HG2 GLN 101 - H VAL 377 poor 9 89 - 11 - 2777/4.0=5, 2779/4.0=2 HG2 GLN 101 - H VAL 77 poor 9 89 - 10 - 2777/4.0=5, 2779/4.0=2 HG3 GLU 60 - H VAL 377 lone 6 100 - 6 - 2777/4.0=2 HG3 GLU 60 - H VAL 77 lone 6 100 - 5 - 2777/4.0=2 HG2 GLU 67 - H VAL 377 lone 5 89 - 6 - 2777/4.0=2 HG2 GLU 67 - H VAL 77 lone 5 89 - 5 - 2777/4.0=2 QG GLU 99 - H VAL 377 lone 2 85 - 2 - 2777/4.0=1 QG GLU 99 - H VAL 77 lone 2 85 - 2 - 2777/4.0=1 Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.49 A): 2 out of 14 assignments used, quality = 0.92: HB VAL 77 + H VAL 77 OK 80 98 - 82 - 4.0=68, 2.1/1737=16...(10) HB VAL 77 + H VAL 377 OK 58 98 - 60 - 2.1/1737=13, 2774=12...(14) HG3 PRO 58 - H VAL 377 lone 6 100 - 6 - 263/3.0=1 HG3 PRO 58 - H VAL 77 lone 5 100 - 5 - 263/3.0=1 HB2 MET 83 - H VAL 377 lone 5 83 - 6 - 2987/4.7=1, 1732/4.0=1 HB2 MET 83 - H VAL 77 lone 5 83 - 6 - 2987/4.7=1 HG2 PRO 98 - H VAL 377 lone 2 95 - 2 - HG2 PRO 98 - H VAL 77 lone 2 95 - 2 - HG3 GLU 41 - H VAL 377 lone 1 99 - 1 - HG3 GLU 41 - H VAL 77 lone 1 99 - 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 377 lone 1 83 - 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 = 0.94: QB GLU 76 + H VAL 77 OK 87 100 - 88 - 3.9=81, 3.2/294=16...(9) QB GLU 76 + H VAL 377 OK 50 100 - 51 - 3.2/294=14, 258/3.6=9...(9) QG PRO 75 - H VAL 377 OK 22 98 - 22 - 4.8/294=9, 2719/4.6=4...(6) QG PRO 75 - H VAL 77 OK 19 98 - 20 - 4.8/294=10, 2.2/304=3...(6) HB2 PRO 109 - H VAL 377 lone 7 100 - 7 - 1731/4.0=1, 3692/3.6=1 HB2 PRO 109 - H VAL 77 lone 7 100 - 7 - 1731/4.0=1, 3692/3.6=1 HG LEU 93 - H VAL 377 lone 7 100 - 7 - HG LEU 93 - H VAL 77 lone 7 100 - 7 - QB ARG 70 - H VAL 377 lone 5 89 - 5 - 2.5/1019=2 QB ARG 70 - H VAL 77 lone 5 89 - 5 - 2.5/1019=2 HB2 ARG 103 - H VAL 377 lone 4 100 - 4 - HB2 ARG 103 - H VAL 77 lone 4 100 - 4 - HB3 GLU 60 - H VAL 377 lone 4 98 - 4 - 3.0/1015=1 HB3 PRO 126 - H VAL 377 lone 4 93 - 4 - HB3 PRO 126 - H VAL 77 lone 4 93 - 4 - HB3 GLU 60 - H VAL 77 lone 4 98 - 4 - 3.0/1015=1 QB ARG 123 - H VAL 377 lone 4 78 - 4 - QB ARG 123 - H VAL 77 lone 3 78 - 4 - HB3 PRO 98 - H VAL 377 lone 2 99 - 2 - HB3 PRO 98 - H VAL 77 lone 2 99 - 2 - QB GLN 82 - H VAL 377 lone 1 100 - 1 - QB GLN 82 - H VAL 77 lone 1 100 - 1 - HB2 GLU 53 - H VAL 377 lone 1 78 - 1 - HB2 GLU 53 - H VAL 77 lone 1 78 - 1 - 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 81 - H VAL 77 lone 1 87 - 1 - QB GLU 54 - H VAL 377 lone 0 78 - 0 - QB GLU 54 - H VAL 77 lone 0 78 - 0 - Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 6 out of 28 assignments used, quality = 0.61: HG2 ARG 78 + H VAL 377 OK 19 83 - 24 - 4.9/295=7, 2.9/1019=5...(7) HG2 ARG 78 + H VAL 77 OK 17 83 - 20 - 4.9/295=7, 2.9/1019=4...(7) HB2 ARG 108 + H VAL 377 OK 14 92 - 16 - 2.5/1019=4, 1730/4.0=3...(5) HB2 ARG 108 + H VAL 77 OK 14 92 - 15 - 2.5/1019=4, 1730/4.0=3...(5) QB LEU 84 + H VAL 377 OK 12 99 - 12 - 3000/4.0=2, 2998/4.0=2...(5) QB LEU 84 + H VAL 77 OK 12 99 - 12 - 3000/4.0=2, 2998/4.0=2...(5) QE MET 83 - H VAL 377 poor 9 71 - 13 - 1638/4.0=5, 1647/4.7=2 QE MET 83 - H VAL 77 poor 9 71 - 12 - 1638/4.0=5, 1647/4.7=2 HB2 LEU 86 - H VAL 377 lone 8 90 - 8 - 2.9/3087=3 HB2 LEU 86 - H VAL 77 lone 8 90 - 8 - 2.9/3087=3 HG3 PRO 109 - H VAL 377 lone 5 100 - 5 - 3681/4.0=1, 1730/4.0=1 HG3 PRO 109 - H VAL 77 lone 5 100 - 5 - 3681/4.0=1, 1730/4.0=1 HG2 ARG 70 - H VAL 377 lone 5 100 - 5 - 1.8/1019=2 HG2 ARG 70 - H VAL 77 lone 5 100 - 5 - 1.8/1019=2 HB2 LEU 62 - H VAL 377 lone 4 100 - 4 - 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 - HG3 ARG 123 - H VAL 377 lone 3 100 - 3 - HG3 ARG 123 - H VAL 77 lone 3 100 - 3 - QD LYS 80 - H VAL 377 lone 2 99 - 2 - QD LYS 80 - H VAL 77 lone 2 99 - 2 - HG LEU 89 - H VAL 377 lone 2 89 - 2 - HG LEU 89 - H VAL 77 lone 2 89 - 2 - HB2 LEU 45 - H VAL 377 lone 1 99 - 1 - HB2 LEU 45 - H VAL 77 lone 1 99 - 1 - ?HB3 LEU 73 - H VAL 377 lone 0 29 - 0 - ?HB3 LEU 73 - H VAL 77 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 = 0.78: HB3 ARG 78 + H VAL 377 OK 32 100 - 33 - 4.1/295=11, 1026/4.7=6...(7) HB3 ARG 78 + H VAL 77 OK 28 100 - 28 - 4.1/295=11, 2.9/2832=4...(7) QG ARG 108 + H VAL 377 OK 26 100 - 26 - 1729/4.0=6, 2776/4.0=5...(9) QG ARG 108 + H VAL 77 OK 25 100 - 26 - 1729/4.0=6, 2776/4.0=5...(9) HG3 ARG 70 + H VAL 377 OK 10 100 - 10 - 1009/4.6=1, 1729/4.0=1...(4) HG3 ARG 70 + H VAL 77 OK 10 100 - 10 - 1009/4.6=1, 1729/4.0=1...(4) HB3 LEU 68 - H VAL 377 lone 4 90 - 4 - HB3 LEU 68 - H VAL 77 lone 4 90 - 4 - HB2 LEU 96 - H VAL 377 lone 4 95 - 4 - QB ALA 117 - H VAL 377 lone 4 98 - 4 - HB2 LEU 96 - H VAL 77 lone 4 95 - 4 - QB ALA 117 - H VAL 77 lone 4 98 - 4 - QB ALA 63 - H VAL 377 lone 2 87 - 2 - 2.9/178=1 QB ALA 63 - H VAL 77 lone 2 87 - 2 - 2.9/178=1 HB2 ARG 44 - H VAL 377 lone 1 60 - 1 - HB2 ARG 44 - H VAL 77 lone 1 60 - 1 - ?HB3 LEU 73 - H VAL 377 lone 0 58 - 1 - ?HB3 LEU 73 - H VAL 77 lone 0 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 82 100 - 82 - 1.8/1021=15, 3.0/2831=11...(21) HD2 ARG 78 + H ARG 78 OK 79 100 - 80 - 6.2=42, 1.8/1021=14...(16) HE2 LYS 80 - H ARG 378 OK 17 93 - 18 - 1029/4.6=3, 2871/4.0=3...(6) HE2 LYS 80 - H ARG 78 OK 15 93 - 16 - 1029/4.6=3, 2871/4.1=2...(6) HD2 ARG 66 - H ARG 378 lone 7 78 - 9 - 1029/4.6=1 HB2 CYS 49 - H ARG 378 lone 7 93 - 7 - 2007=1 HD2 ARG 66 - H ARG 78 lone 7 78 - 8 - 1029/4.6=1 HB2 CYS 49 - H ARG 78 lone 7 93 - 7 - 2007=1 HB3 PHE 92 - H ARG 378 lone 6 90 - 6 - 3.0/301=2 HB3 PHE 92 - H ARG 78 lone 5 90 - 6 - 3.0/301=2 HD3 ARG 66 - H ARG 378 lone 5 60 - 8 - HD3 ARG 66 - H ARG 78 lone 5 60 - 8 - 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 - 85 - 1.8/1020=14, 2798/4.0=12...(22) HD3 ARG 78 + H ARG 78 OK 79 100 - 80 - 6.2=46, 1.8/1020=14...(16) HB3 TRP 72 - H ARG 378 OK 11 100 - 11 - 4.2/137=2, 274/2.9=1...(5) HB3 TRP 72 - H ARG 78 OK 11 100 - 11 - 4.2/137=2, 274/3.0=1...(5) QB TYR 52 - H ARG 378 poor 10 89 - 11 - 274/2.9=2, ~42=2...(5) QB TYR 52 - H ARG 78 poor 9 89 - 11 - 274/3.0=2, ~42=2...(5) 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 = 0.70: HG2 MET 83 + H ARG 378 OK 46 100 - 46 - 2946/4.0=8, 2780/4.0=8...(13) HG2 MET 83 + H ARG 78 OK 45 100 - 45 - 2946/4.1=8, 2983=8...(12) HD3 ARG 44 - H ARG 378 lone 7 96 - 7 - 2823/4.0=2, 2780/4.0=2 HD3 ARG 44 - H ARG 78 lone 7 96 - 7 - 2823/4.1=2, 2780/4.1=2 HB3 PHE 50 - H ARG 378 lone 6 87 - 7 - 1.8/2026=2, 2025=1, 4.1/141=1 HB3 PHE 50 - H ARG 78 lone 6 87 - 7 - 1.8/2026=2, 2025=1, 4.1/141=1 HB2 PRO 97 - H ARG 378 lone 5 93 - 5 - HB2 PRO 97 - H ARG 78 lone 5 93 - 5 - HB2 CYS 69 - H ARG 378 lone 2 100 - 2 - HB2 CYS 69 - H ARG 78 lone 2 100 - 2 - Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.62 A): 2 out of 20 assignments used, quality = 0.55: HG2 GLU 76 + H ARG 378 OK 34 100 - 34 - 5.0/296=13, 3.7/300=8...(6) HG2 GLU 76 + H ARG 78 OK 32 100 - 33 - 5.0/296=12, 3.7/300=8...(6) HB2 PRO 58 - H ARG 378 lone 9 100 - 9 - 2.3/1024=2, 2.3/298=2, 119/2.9=1 HB2 PRO 58 - H ARG 78 lone 9 100 - 9 - 2.3/1024=2, 2.3/298=1, 119/3.0=1 HG2 GLN 101 - H ARG 378 lone 8 89 - 9 - 2777/4.2=2, 2779/4.2=2 HG2 GLN 101 - H ARG 78 lone 8 89 - 9 - 2777/4.3=2, 2779/4.3=2 HG2 GLU 67 - H ARG 378 lone 6 89 - 7 - 2477/4.6=3, 2783/4.0=1 HG2 GLU 67 - H ARG 78 lone 6 89 - 7 - 2477/4.6=3 HG2 GLU 114 - H ARG 378 lone 5 100 - 5 - 3879/4.2=2, 3879/4.2=1 HG2 GLU 114 - H ARG 78 lone 5 100 - 5 - 3879/4.3=2, 3879/4.3=1 HG2 GLU 81 - H ARG 378 lone 4 68 - 6 - 4.9/337=2, 3.6/2917=2 HG2 GLU 81 - H ARG 78 lone 3 68 - 5 - 4.9/337=2, 3.6/2917=1 HG2 GLU 85 - H ARG 78 lone 3 100 - 3 - HG2 GLU 85 - H ARG 378 lone 3 100 - 3 - HB2 PRO 98 - H ARG 378 lone 3 99 - 3 - HB2 PRO 98 - H ARG 78 lone 3 99 - 3 - QG GLN 105 - H ARG 378 lone 2 98 - 2 - QG GLN 105 - H ARG 78 lone 2 98 - 2 - HG2 GLU 60 - H ARG 378 lone 1 92 - 1 - HG2 GLU 60 - H ARG 78 lone 1 92 - 1 - Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.67 A): 2 out of 10 assignments used, quality = 0.87: HB VAL 77 + H ARG 78 OK 72 100 - 72 - 4.5=55, 2.1/1738=11...(8) HB VAL 77 + H ARG 378 OK 53 100 - 53 - 2759=11, 4.0/295=10...(12) HG3 PRO 58 - H ARG 378 lone 9 98 - 9 - 2.3/1023=1, 263/3.6=1 HG3 PRO 58 - H ARG 78 lone 8 98 - 8 - 2.3/1023=1, 263/3.6=1 HB2 LEU 68 - H ARG 378 lone 4 73 - 5 - HB2 LEU 68 - H ARG 78 lone 4 73 - 5 - HG2 PRO 98 - H ARG 378 lone 3 100 - 3 - HG2 PRO 98 - H ARG 78 lone 3 100 - 2 - 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): 8 out of 28 assignments used, quality = 0.92: HG2 ARG 78 + H ARG 378 OK 53 83 - 65 - 2.9/1026=6, 3.0/1021=6...(26) HG2 ARG 78 + H ARG 78 OK 50 83 - 61 - 4.9=29, 2816/4.1=8...(13) QE MET 83 + H ARG 378 OK 22 71 - 32 - 3.3/1022=5, 1647=4...(12) QE MET 83 + H ARG 78 OK 21 71 - 30 - 3.3/1022=5, 1647=4...(12) HB2 ARG 108 + H ARG 378 OK 14 92 - 16 - 2.5/1026=3, 1730/4.2=2...(5) HB2 ARG 108 + H ARG 78 OK 14 92 - 15 - 2.5/1026=3, 1730/4.3=2...(5) QB LEU 84 + H ARG 378 OK 13 99 - 14 - 3013=2, 3000/4.5=2...(4) QB LEU 84 + H ARG 78 OK 13 99 - 13 - 3013=2, 3000/4.5=2...(4) HB2 LEU 86 - H ARG 378 lone 9 90 - 10 - 2.9/300=2, 3.1/3079=2 HB2 LEU 86 - H ARG 78 lone 9 90 - 10 - 2.9/300=2, 3.1/3079=2 QD LYS 80 - H ARG 378 lone 8 99 - 8 - 2878/4.0=1, 2.5/1020=1 QD LYS 80 - H ARG 78 lone 7 99 - 7 - 2878/4.1=1, 2.5/1020=1 HG3 PRO 109 - H ARG 378 lone 6 100 - 6 - 2.3/3706=1 HG3 PRO 109 - H ARG 78 lone 6 100 - 6 - 2.3/3706=1 HG2 ARG 70 - H ARG 378 lone 4 100 - 4 - HG2 ARG 70 - H ARG 78 lone 4 100 - 4 - HG3 ARG 123 - H ARG 378 lone 3 100 - 3 - HG3 ARG 123 - H ARG 78 lone 3 100 - 3 - HG3 ARG 103 - H ARG 378 lone 2 100 - 2 - HG3 ARG 103 - H ARG 78 lone 2 100 - 2 - HB2 LEU 62 - H ARG 378 lone 2 100 - 2 - HB2 LEU 62 - H ARG 78 lone 2 100 - 2 - HB2 LEU 45 - H ARG 378 lone 1 99 - 1 - HB2 LEU 45 - H ARG 78 lone 1 99 - 1 - 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 378 lone 0 29 - 0 - ?HB3 LEU 73 - H ARG 78 lone 0 29 - 0 - Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 3 out of 20 assignments used, quality = 0.95: HB3 ARG 78 + H ARG 78 OK 78 100 - 78 - 4.1=63, 2.9/2831=6...(11) HB3 ARG 78 + H ARG 378 OK 68 100 - 69 - 3.0/298=9, 1201/2.9=8...(23) QG ARG 108 + H ARG 378 OK 27 100 - 28 - 1729/4.2=5, 2776/4.5=3...(9) QG ARG 108 - H ARG 78 OK 26 100 - 27 - 1729/4.3=4, 2776/4.5=3...(8) HG3 ARG 70 - H ARG 378 lone 8 100 - 8 - HG3 ARG 70 - H ARG 78 lone 8 100 - 8 - HB3 LEU 68 - H ARG 378 lone 6 98 - 6 - HB3 LEU 68 - H ARG 78 lone 6 98 - 6 - HB3 LYS 80 - H ARG 378 lone 5 68 - 8 - 1035/4.6=2, 4.7/337=1 QB ALA 117 - H ARG 378 lone 5 100 - 5 - QB ALA 117 - H ARG 78 lone 4 100 - 4 - HB3 LYS 80 - H ARG 78 lone 4 68 - 6 - 4.7/337=1 HB2 LEU 96 - H ARG 378 lone 4 83 - 5 - HB2 LEU 96 - H ARG 78 lone 4 83 - 4 - HB2 ARG 44 - H ARG 378 lone 1 78 - 2 - HB2 ARG 44 - H ARG 78 lone 1 78 - 2 - QB ALA 63 - H ARG 378 lone 1 71 - 1 - QB ALA 63 - H ARG 78 lone 1 71 - 1 - ?HB3 LEU 73 - H ARG 378 lone 1 59 - 1 - ?HB3 LEU 73 - H ARG 78 lone 0 59 - 1 - Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 4 out of 24 assignments used, quality = 0.97: QG2 VAL 77 + H ARG 78 OK 69 100 - 69 - 4.3=46, 2.1/1024=13...(12) QG1 VAL 77 + H ARG 78 OK 65 96 - 68 - 4.3=46, 2.1/1024=13...(9) QG2 VAL 77 + H ARG 378 OK 50 100 - 50 - 1738=10, 2.1/1024=9...(14) QG1 VAL 77 + H ARG 378 OK 40 96 - 42 - 2.1/1024=9, 4.0/295=8...(12) QD2 LEU 86 - H ARG 78 OK 19 100 - 19 - 3997/4.6=5, 3079=3...(6) QD2 LEU 86 - H ARG 378 OK 19 100 - 19 - 3997/4.6=5, 3079=3...(6) QG1 VAL 88 - H ARG 378 lone 4 90 - 4 - QG1 VAL 88 - H ARG 78 lone 4 90 - 4 - QD1 ILE 100 - H ARG 378 lone 4 97 - 4 - QD1 ILE 100 - H ARG 78 lone 3 97 - 4 - QG2 ILE 100 - H ARG 378 lone 3 98 - 3 - QG2 ILE 100 - H ARG 78 lone 3 98 - 3 - QD2 LEU 118 - H ARG 378 lone 2 73 - 3 - QD2 LEU 118 - H ARG 78 lone 2 73 - 3 - HB3 LEU 96 - H ARG 378 lone 2 60 - 3 - HB3 LEU 96 - H ARG 78 lone 2 60 - 3 - QD2 LEU 122 - H ARG 78 lone 2 76 - 2 - QD2 LEU 122 - H ARG 378 lone 2 76 - 2 - QQG VAL 104 - H ARG 378 lone 2 85 - 2 - QQG VAL 104 - H ARG 78 lone 2 85 - 2 - ?HB3 LEU 73 - H ARG 78 lone 2 100 - 1 - ?HB3 LEU 73 - H ARG 378 lone 2 100 - 1 - QD1 LEU 122 - H ARG 78 lone 1 78 - 1 - QD1 LEU 122 - H ARG 378 lone 1 78 - 1 - Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A): 4 out of 24 assignments used, quality = 0.97: QG2 VAL 77 + H VAL 77 OK 66 100 - 67 - 4.0=40, 2.1/1016=12...(12) QG1 VAL 77 + H VAL 77 OK 62 96 - 65 - 4.0=40, 2.1/1737=12...(9) QG2 VAL 77 + H VAL 377 OK 56 100 - 57 - 1737=15, 2.1/1016=8...(18) QG1 VAL 77 + H VAL 377 OK 46 96 - 48 - 2.1/1737=10, 2.1/1016=8...(16) QD2 LEU 86 - H VAL 377 lone 6 100 - 6 - 4.0/3087=1, 3079/4.7=1 QD2 LEU 86 - H VAL 77 lone 6 100 - 6 - 4.0/3087=1, 3079/4.7=1 QG1 VAL 88 - H VAL 377 lone 3 90 - 3 - QG1 VAL 88 - H VAL 77 lone 3 90 - 3 - QD1 ILE 100 - H VAL 377 lone 3 97 - 3 - QD1 ILE 100 - H VAL 77 lone 2 97 - 3 - QG2 ILE 100 - H VAL 377 lone 2 98 - 2 - QG2 ILE 100 - H VAL 77 lone 2 98 - 2 - QQG VAL 104 - H VAL 377 lone 1 85 - 2 - QQG VAL 104 - H VAL 77 lone 1 85 - 2 - HB3 LEU 96 - H VAL 377 lone 1 60 - 2 - HB3 LEU 96 - H VAL 77 lone 1 60 - 2 - QD2 LEU 118 - H VAL 377 lone 1 73 - 1 - ?HB3 LEU 73 - H VAL 377 lone 1 100 - 1 - ?HB3 LEU 73 - H VAL 77 lone 1 100 - 1 - QD2 LEU 118 - H VAL 77 lone 1 73 - 1 - QD2 LEU 122 - H VAL 377 lone 1 76 - 1 - QD2 LEU 122 - H VAL 77 lone 1 76 - 1 - QD1 LEU 122 - H VAL 377 lone 1 78 - 1 - QD1 LEU 122 - H VAL 77 lone 1 78 - 1 - Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A): 3 out of 12 assignments used, quality = 0.94: HD2 ARG 78 + H SER 379 OK 73 100 - 74 - 1.8/1030=17, 3.0/2833=13...(17) HD2 ARG 78 + H SER 79 OK 65 100 - 65 - 5.4/328=17, 3.0/2830=15...(16) HE2 LYS 80 + H SER 379 OK 40 93 - 44 - 2893/4.6=9, 4.8/1033=8...(12) HE2 LYS 80 - H SER 79 OK 33 93 - 36 - 2893/4.6=9, 2877/3.0=5...(12) HD2 ARG 66 - H SER 79 OK 14 78 - 18 - 3.2/1033=6, 1039/4.6=2...(4) HD2 ARG 66 - H SER 379 OK 14 78 - 17 - 3.2/1033=6, 1039/4.6=2...(4) HD3 ARG 66 - H SER 79 poor 9 60 - 15 - 3.2/1033=6, 1.8/2839=2, 2839=1 HD3 ARG 66 - H SER 379 poor 9 60 - 15 - 3.2/1033=6, 1.8/2839=2, 2839=1 HB3 PHE 92 - H SER 379 lone 8 90 - 9 - 2.5/325=2, 3.0/326=1 HB3 PHE 92 - H SER 79 lone 8 90 - 9 - 2.5/325=2, 3.0/326=1 HB2 CYS 49 - H SER 79 lone 8 93 - 8 - 4.4/325=2, 2002/3.6=1 HB2 CYS 49 - H SER 379 lone 7 93 - 8 - 4.4/325=2 Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.56 A): 2 out of 10 assignments used, quality = 0.84: HD3 ARG 78 + H SER 379 OK 66 96 - 69 - 3.0/2833=12, 3.0/2830=12...(14) HD3 ARG 78 + H SER 79 OK 54 96 - 56 - 5.4/328=16, 3.0/2830=14...(12) HB3 TRP 72 - H SER 79 lone 8 100 - 8 - 1021/4.6=1, 274/3.6=1 HB3 TRP 72 - H SER 379 lone 6 100 - 6 - 1021/4.6=1, 274/3.6=1 QB TYR 52 - H SER 79 lone 6 73 - 8 - 274/3.6=2, 279/4.7=1...(4) QB TYR 52 - H SER 379 lone 5 73 - 7 - 274/3.6=2, 279/4.7=1, 1021/4.6=1 HA ARG 44 - H SER 79 lone 3 65 - 5 - HA ARG 44 - H SER 379 lone 2 65 - 4 - QB PRO 40 - H SER 79 lone 2 73 - 3 - QB PRO 40 - H SER 379 lone 2 73 - 2 - Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 0 out of 14 assignments used, low quality = 0.36: QG GLN 82 - H SER 79 OK 20 63 - 32 - 3.4/2933=11, 2934=9...(4) QG GLN 82 - H SER 379 OK 20 63 - 32 - 3.4/2933=11, 2934=9...(4) HG3 GLN 59 - H SER 79 lone 6 73 - 9 - 3.5/324=3, 3.5/325=3 HG3 GLN 59 - H SER 379 lone 5 73 - 7 - 3.5/324=3, 3.5/325=3 HG2 GLN 59 - H SER 79 lone 5 60 - 8 - 3.5/324=3, 3.5/325=3 HG2 GLN 59 - H SER 379 lone 4 60 - 7 - 3.5/324=3, 3.5/325=3 HG2 GLU 113 - H SER 79 lone 3 99 - 3 - HG2 GLU 113 - H SER 379 lone 3 99 - 3 - HG3 GLN 71 - H SER 79 lone 3 73 - 4 - 2934=1, 3.5/322=1 HG3 GLN 71 - H SER 379 lone 3 73 - 4 - 2934=1, 3.5/322=1 HG3 GLN 64 - H SER 79 lone 1 98 - 1 - HG3 GLN 64 - H SER 379 lone 1 98 - 1 - QB GLU 90 - H SER 79 lone 1 100 - 1 - QB GLU 90 - H SER 379 lone 1 100 - 1 - Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 10 assignments used, low quality = 0.00: HG2 GLU 67 - H SER 379 lone 7 89 - 8 - 2477=2, 2783/4.7=2, 5.0/217=1 HG2 GLU 67 - H SER 79 lone 7 89 - 8 - 2477=2, 2783/4.7=1, 5.0/217=1 HG2 GLN 101 - H SER 79 lone 4 89 - 4 - 2783/4.7=1 HG2 GLN 101 - H SER 379 lone 3 89 - 4 - 2783/4.7=1 HG3 GLU 60 - H SER 379 lone 2 100 - 2 - HG3 GLU 60 - H SER 79 lone 2 100 - 2 - HG2 GLU 76 - H SER 379 lone 1 57 - 2 - HG2 GLU 76 - H SER 79 lone 1 57 - 2 - QG GLU 99 - H SER 379 lone 1 85 - 1 - QG GLU 99 - H SER 79 lone 1 85 - 1 - Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 12 assignments used, low quality = 0.13: HB2 LYS 80 - H SER 379 OK 13 81 - 16 - 1.8/1035=4, 2899/4.6=4...(5) QB ARG 66 - H SER 379 lone 7 98 - 7 - 3.9/217=2, 2.5/2446=1 QB ARG 66 - H SER 79 lone 7 98 - 7 - 3.9/217=2, 2.5/2446=1 HB2 LYS 80 - H SER 79 lone 5 81 - 6 - 1.8/1035=2, 4.8/1029=2 HB2 LEU 122 - H SER 79 lone 3 100 - 3 - 3.1/3997=2 HB2 LEU 122 - H SER 379 lone 3 100 - 3 - 3.1/3997=2 HG LEU 96 - H SER 79 lone 1 78 - 2 - HG LEU 96 - H SER 379 lone 1 78 - 2 - HG2 ARG 103 - H SER 79 lone 1 85 - 1 - HG2 ARG 103 - H SER 379 lone 1 85 - 1 - HG2 GLN 91 - H SER 379 lone 1 93 - 1 - HG2 GLN 91 - H SER 79 lone 1 93 - 1 - Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 4 out of 30 assignments used, quality = 0.93: HG2 ARG 78 + H SER 79 OK 67 99 - 68 - 4.9=40, 4.1/328=15...(8) HG2 ARG 78 + H SER 379 OK 57 99 - 58 - 2830=10, 3.0/1030=9...(12) QE MET 83 + H SER 379 OK 28 97 - 29 - 1650/4.6=6, 1645/4.7=5...(9) QE MET 83 + H SER 79 OK 28 97 - 29 - 1650/4.6=6, 1645/4.7=5...(10) QD LYS 80 - H SER 379 OK 21 81 - 26 - 3.3/1033=8, 2897/4.6=5...(8) HB2 LEU 86 - H SER 79 OK 17 100 - 17 - 3.1/3997=9, 4.3/324=3 HB2 LEU 86 - H SER 379 OK 16 100 - 16 - 3.1/3997=8, 4.3/324=3 QD LYS 80 - H SER 79 OK 13 81 - 16 - 3.3/1033=3, 1040/4.6=3...(7) QB LEU 84 - H SER 379 OK 10 99 - 10 - 3.9/322=1, 3014/349=1 QB LEU 84 - H SER 79 OK 10 99 - 10 - 3.9/322=2, 3014/349=1 HB2 ARG 108 - H SER 79 lone 8 100 - 8 - 2.5/1035=1, 272/3.6=1 HB2 ARG 108 - H SER 379 lone 8 100 - 8 - 2.5/1035=1, 272/3.6=1 QB ARG 48 - H SER 79 lone 5 83 - 6 - 2.2/1984=4 QB ARG 48 - H SER 379 lone 5 83 - 6 - 2.2/1984=3 HG3 PRO 109 - H SER 379 lone 5 93 - 5 - HG3 PRO 109 - H SER 79 lone 5 93 - 5 - HB2 LEU 62 - H SER 379 lone 2 97 - 3 - HB2 LEU 62 - H SER 79 lone 2 97 - 2 - HB2 LEU 45 - H SER 379 lone 2 99 - 2 - HG2 ARG 70 - H SER 379 lone 2 87 - 2 - HG2 ARG 70 - H SER 79 lone 2 87 - 2 - HG3 ARG 103 - H SER 79 lone 2 85 - 2 - HG3 ARG 103 - H SER 379 lone 2 85 - 2 - HB3 GLU 53 - H SER 79 lone 2 63 - 3 - HB2 LEU 45 - H SER 79 lone 2 99 - 2 - HB3 GLU 53 - H SER 379 lone 2 63 - 3 - HG3 ARG 123 - H SER 379 lone 1 97 - 1 - HG3 ARG 123 - H SER 79 lone 1 97 - 1 - ?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): 6 out of 16 assignments used, quality = 0.88: HB3 ARG 78 + H SER 79 OK 60 87 - 69 - 4.7=46, 3.0/328=21...(6) HB3 ARG 78 + H SER 379 OK 45 87 - 52 - 3.0/328=8, 2.9/2830=7...(12) HB3 LYS 80 + H SER 379 OK 23 96 - 24 - 1.8/1033=11, 2898/4.6=5...(5) HB3 LEU 68 + H SER 379 OK 12 100 - 12 - 3.1/2534=2, 2525=2...(5) HB3 LEU 68 + H SER 79 OK 12 100 - 12 - 3.1/2534=2, 2525=2...(5) HB3 LYS 80 + H SER 79 OK 10 96 - 11 - 1.8/1033=4, 4.8/1029=1 QG ARG 108 - H SER 79 poor 9 87 - 10 - 1026/4.6=2, 1286/4.7=1 QG ARG 108 - H SER 379 lone 8 87 - 10 - 1026/4.6=2, 1201/3.6=1 QB ALA 117 - H SER 79 lone 4 96 - 4 - QB ALA 117 - H SER 379 lone 4 96 - 4 - HG3 ARG 70 - H SER 79 lone 3 87 - 3 - HG3 ARG 70 - H SER 379 lone 3 87 - 3 - HB2 ARG 44 - H SER 79 lone 2 99 - 2 - HB2 ARG 44 - H SER 379 lone 2 99 - 2 - ?HB3 LEU 73 - H SER 379 lone 0 61 - 1 - ?HB3 LEU 73 - H SER 79 lone 0 61 - 1 - Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 4.86 A): 6 out of 22 assignments used, quality = 0.94: QG2 VAL 77 + H SER 79 OK 44 96 - 46 - 4.3/321=13, 2766=12...(13) QG2 VAL 77 + H SER 379 OK 43 96 - 45 - 2766=12, 4.3/297=10...(11) QG1 VAL 77 + H SER 79 OK 39 100 - 40 - 4.3/321=13, 2.1/2766=11...(9) QG1 VAL 77 + H SER 379 OK 37 100 - 37 - 2.1/2766=11, 4.3/297=10...(8) QD2 LEU 86 + H SER 79 OK 33 99 - 34 - 3997=19, 2786/4.9=4...(6) QD2 LEU 86 + H SER 379 OK 28 99 - 29 - 3997=18, 3079/4.6=3...(4) QG1 VAL 88 - H SER 79 OK 15 98 - 15 - 2.1/3163=3, 2765=2, 2.1/3159=2 QG1 VAL 88 - H SER 379 OK 14 98 - 15 - 2.1/3163=3, 2765=2, 2.1/3159=2 QD2 LEU 118 - H SER 79 lone 7 89 - 7 - QG2 ILE 100 - H SER 79 lone 6 100 - 6 - HB3 LEU 96 - H SER 79 lone 6 78 - 7 - 3.0/1033=1 QG2 ILE 100 - H SER 379 lone 6 100 - 6 - QD2 LEU 118 - H SER 379 lone 5 89 - 6 - HB3 LEU 96 - H SER 379 lone 5 78 - 6 - 3.0/1033=1 QD1 LEU 122 - H SER 79 lone 5 60 - 7 - 2.1/3997=3, 3.1/1033=3 QD1 LEU 122 - H SER 379 lone 4 60 - 7 - 2.1/3997=3, 3.1/1033=3 QD1 ILE 100 - H SER 79 lone 4 87 - 4 - QD1 ILE 100 - H SER 379 lone 3 87 - 4 - ?HB3 LEU 73 - H SER 79 lone 2 100 - 2 - ?HB3 LEU 73 - H SER 379 lone 2 100 - 2 - QQG VAL 104 - H SER 79 lone 2 68 - 3 - QQG VAL 104 - H SER 379 lone 2 68 - 2 - 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 - 87 - 2895=16, 731/3.0=16...(22) HE3 LYS 80 + H LYS 80 OK 81 99 - 82 - 7.0=32, 1.8/2893=15...(21) Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 2 out of 12 assignments used, quality = 0.97: HE2 LYS 80 + H LYS 380 OK 86 100 - 86 - 1.8/1037=19, 2893=15...(23) HE2 LYS 80 + H LYS 80 OK 81 100 - 81 - 7.0=29, 1.8/1037=18...(22) HD2 ARG 66 - H LYS 380 OK 24 99 - 25 - 285/3.0=3, 290/4.0=2...(13) HD2 ARG 66 - H LYS 80 OK 24 99 - 25 - 285/2.9=3, 290/4.0=2...(13) HD2 ARG 78 - H LYS 380 OK 20 87 - 24 - 2839/4.6=6, 285/3.0=2...(10) HD2 ARG 78 - H LYS 80 OK 19 87 - 22 - 2839/4.6=5, 285/2.9=2...(10) HB2 PHE 92 - H LYS 380 lone 6 81 - 8 - 3.0/332=1, 3234/8290=1 HB2 PHE 92 - H LYS 80 lone 6 81 - 8 - 3.0/332=1, 3234/8290=1 HB2 CYS 49 - H LYS 380 lone 5 100 - 5 - HB2 CYS 49 - H LYS 80 lone 5 100 - 5 - 2002/4.1=1 HB3 PHE 92 - H LYS 380 lone 4 57 - 7 - 3.0/332=1 HB3 PHE 92 - H LYS 80 lone 4 57 - 7 - 3.0/332=1 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 80 OK 80 93 - 86 - 5.1=59, 2.5/1037=14...(18) QD LYS 80 + H LYS 380 OK 80 93 - 86 - 2.5/1037=15, 2897=12...(29) QE MET 83 - H LYS 380 OK 39 87 - 45 - 1650=10, 1649/4.6=9...(12) QE MET 83 - H LYS 80 OK 37 87 - 43 - 1650=10, 1649/4.7=8...(11) HG2 ARG 78 - H LYS 380 OK 22 95 - 23 - 2830/4.6=7, 4.9/323=5...(8) QB LEU 84 - H LYS 380 OK 20 100 - 20 - ~2904=5, 8248/3.0=4...(8) HG2 ARG 78 - H LYS 80 OK 20 95 - 21 - 2830/4.6=9, 2.9/1042=2...(5) QB LEU 84 - H LYS 80 OK 18 100 - 18 - ~2904=4, 8248/2.9=4...(7) HB2 LEU 45 - H LYS 380 OK 16 100 - 16 - 284/3.0=2, 289/4.0=2...(7) HB2 LEU 45 - H LYS 80 OK 16 100 - 16 - 284/2.9=2, 289/4.0=2...(7) HB2 LEU 62 - H LYS 380 lone 9 100 - 9 - 284/3.0=1, 289/4.0=1 HB2 LEU 62 - H LYS 80 lone 9 100 - 9 - 284/2.9=1, 289/4.0=1 HG3 PRO 109 - H LYS 380 lone 8 99 - 8 - 2.3/1043=1 HG3 PRO 109 - H LYS 80 lone 8 99 - 8 - 2.3/1043=1 HG LEU 89 - H LYS 380 lone 3 73 - 4 - HG LEU 89 - H LYS 80 lone 3 73 - 4 - HG2 ARG 70 - H LYS 380 lone 3 97 - 3 - HG2 ARG 70 - H LYS 80 lone 3 97 - 3 - HB2 LEU 86 - H LYS 80 lone 2 98 - 2 - 1034/4.6=1 HB2 LEU 86 - H LYS 380 lone 2 98 - 2 - 1034/4.6=1 HB2 ARG 108 - H LYS 80 lone 2 99 - 2 - HB2 ARG 108 - H LYS 380 lone 2 99 - 2 - HG3 ARG 103 - H LYS 380 lone 1 96 - 1 - HG3 ARG 103 - H LYS 80 lone 1 96 - 1 - HG3 ARG 123 - H LYS 380 lone 1 100 - 1 - HG3 ARG 123 - H LYS 80 lone 1 100 - 1 - QB ARG 48 - H LYS 380 lone 1 65 - 1 - QB ARG 48 - H LYS 80 lone 1 65 - 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 = 0.99: HG3 LYS 80 + H LYS 80 OK 93 100 - 93 - 5.1=81, 730/2.9=15...(18) HG3 LYS 80 + H LYS 380 OK 89 100 - 89 - 2.5/2897=14, 730/3.0=14...(26) ?HB3 LEU 73 - H LYS 380 OK 28 97 - 29 - 730/3.0=5, 2848/4.0=4...(8) ?HB3 LEU 73 - H LYS 80 OK 28 97 - 29 - 730/2.9=4, 2848/4.0=4...(8) HG13 ILE 100 - H LYS 380 OK 18 100 - 18 - 3480/3.0=3, 2859/4.0=2...(6) HG13 ILE 100 - H LYS 80 OK 18 100 - 17 - 3480/2.9=3, 2859/4.0=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 84 96 - 88 - 729/3.0=13, 1.8/2899=12...(26) HB3 ARG 78 - H LYS 380 OK 20 87 - 23 - 2825/4.6=6, 4.7/323=5...(9) HB3 ARG 78 - H LYS 80 OK 18 87 - 21 - 1035/4.6=8, 3.9/1039=2...(8) HB3 LEU 68 - H LYS 380 lone 6 100 - 6 - 2525/4.6=2 HB3 LEU 68 - H LYS 80 lone 6 100 - 6 - 2525/4.6=2 QG ARG 108 - H LYS 80 lone 4 87 - 5 - 1035/4.6=1 QG ARG 108 - H LYS 380 lone 4 87 - 5 - 1035/4.6=1 HG3 ARG 70 - H LYS 80 lone 4 87 - 4 - HG3 ARG 70 - H LYS 380 lone 4 87 - 4 - QB ALA 117 - H LYS 380 lone 3 96 - 4 - QB ALA 117 - H LYS 80 lone 3 96 - 3 - HB2 ARG 44 - H LYS 380 lone 3 99 - 3 - HB2 ARG 44 - H LYS 80 lone 3 99 - 3 - ?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 87 99 - 87 - 2899=13, 1.8/1042=13...(25) QB ARG 66 - H LYS 380 OK 20 87 - 23 - 282/3.0=3, 3.2/1039=2...(11) QB ARG 66 - H LYS 80 OK 20 87 - 23 - 282/2.9=3, 3.2/1039=2...(11) QB ALA 61 - H LYS 380 OK 11 93 - 12 - 8143/5.0=5, 282/3.0=1 QB ALA 61 - H LYS 80 OK 10 93 - 11 - 8143/5.1=4, 282/2.9=1 HB3 PRO 109 - H LYS 380 lone 9 99 - 10 - HB3 PRO 109 - H LYS 80 lone 9 99 - 10 - HG LEU 96 - H LYS 380 lone 4 100 - 3 - HG LEU 96 - H LYS 80 lone 3 100 - 3 - HB3 PRO 112 - H LYS 80 lone 3 60 - 4 - HB3 PRO 112 - H LYS 380 lone 3 60 - 4 - HB2 ARG 124 - H LYS 380 lone 1 87 - 1 - HB2 ARG 124 - H LYS 80 lone 1 87 - 1 - Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A): 8 out of 14 assignments used, quality = 0.93: HE2 LYS 80 + H GLU 381 OK 60 81 - 74 - 2.5/2896=20, 2894=14...(13) HE2 LYS 80 + H GLU 81 OK 53 81 - 66 - 2.5/2896=17, 4.8/2888=16...(13) HD2 ARG 78 + H GLU 381 OK 25 100 - 25 - 2836/4.6=3, 1642/1649=3...(11) HD2 ARG 78 + H GLU 81 OK 24 100 - 24 - 2836/4.5=3, 1642/1649=3...(11) HD3 ARG 66 + H GLU 381 OK 12 78 - 15 - 1.8/2441=3, 1289/3.6=2...(7) HD3 ARG 66 + H GLU 81 OK 12 78 - 15 - 1.8/2441=2, 1289/3.6=2...(7) HD2 ARG 66 + H GLU 381 OK 11 60 - 19 - 285/3.6=3, 2857/4.7=2...(8) HD2 ARG 66 + H GLU 81 OK 11 60 - 18 - 285/3.6=3, 2857/4.7=2...(8) HB3 PHE 92 - H GLU 381 lone 5 98 - 5 - HB3 PHE 92 - H GLU 81 lone 4 98 - 5 - HB2 CYS 49 - H GLU 381 lone 4 81 - 5 - 4.0/337=1 HB2 CYS 49 - H GLU 81 lone 4 81 - 4 - 4.0/337=1 HB3 PHE 47 - H GLU 381 lone 2 71 - 2 - HB3 PHE 47 - H GLU 81 lone 2 71 - 2 - Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 4.55 A): 10 out of 12 assignments used, quality = 0.91: QD1 LEU 84 + H GLU 381 OK 32 100 - 32 - 4.5/337=7, 3028/4.7=5...(12) QD1 LEU 65 + H GLU 381 OK 31 95 - 33 - 8290/4.6=12, 2861/3.6=4...(7) QD1 LEU 84 + H GLU 81 OK 31 100 - 31 - 4.5/337=6, 3028/4.9=4...(12) QD1 LEU 65 + H GLU 81 OK 30 95 - 31 - 8290/4.7=11, 2861/3.6=4...(7) QD2 LEU 45 + H GLU 381 OK 16 97 - 17 - 2860/4.7=3, 2861/3.6=3 QD2 LEU 45 + H GLU 81 OK 16 97 - 16 - 2860/4.7=3, 2849/4.7=3 QD1 LEU 87 + H GLU 381 OK 13 100 - 13 - 2861/3.6=2, 2860/4.7=1...(5) ?HB3 LEU 73 + H GLU 381 OK 13 95 - 13 - 3028/4.7=3, 3029/4.7=2...(4) QD1 LEU 87 + H GLU 81 OK 13 100 - 13 - 2861/3.6=2, 2860/4.7=1...(5) ?HB3 LEU 73 + H GLU 81 OK 12 95 - 13 - 3028/4.9=2, 3029/4.9=2...(4) QD2 LEU 89 - H GLU 381 lone 8 100 - 8 - 2861/3.6=1, 2860/4.7=1 QD2 LEU 89 - H GLU 81 lone 8 100 - 8 - 2861/3.6=1, 2860/4.7=1 Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 6 out of 6 assignments used, quality = 0.94: HG3 LYS 80 + H GLU 381 OK 69 99 - 69 - 2.5/2896=15, 3.0/2888=13...(14) HG3 LYS 80 + H GLU 81 OK 62 99 - 62 - 3.0/2888=17, 3.0/1048=15...(14) ?HB3 LEU 73 + H GLU 381 OK 19 97 - 19 - 730/3.6=4, 2848/4.7=3...(4) ?HB3 LEU 73 + H GLU 81 OK 18 97 - 19 - 730/3.6=4, 2848/4.7=3...(4) HG13 ILE 100 + H GLU 381 OK 10 100 - 10 - 3480/3.6=3, 2859/4.7=2...(4) HG13 ILE 100 + H GLU 81 OK 10 100 - 10 - 3480/3.6=2, 2859/4.7=1...(4) Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 2 out of 16 assignments used, quality = 0.88: HB3 LYS 80 + H GLU 81 OK 71 96 - 74 - 4.7=52, 1.8/1049=15...(11) HB3 LYS 80 + H GLU 381 OK 59 96 - 62 - 1.8/1049=12, 2889=10...(12) HB3 ARG 78 - H GLU 381 poor 9 87 - 11 - 4.1/337=2, 1060/4.6=2...(6) HB3 ARG 78 - H GLU 81 poor 9 87 - 11 - 1060/4.5=2, 4.1/337=2...(5) QB ALA 117 - H GLU 81 lone 6 96 - 6 - 3904/4.5=3 QB ALA 117 - H GLU 381 lone 6 96 - 6 - 3904/4.6=3 HB3 LEU 68 - H GLU 381 lone 3 100 - 3 - HB3 LEU 68 - H GLU 81 lone 3 100 - 3 - HG3 ARG 70 - H GLU 381 lone 2 87 - 3 - HG3 ARG 70 - H GLU 81 lone 2 87 - 3 - QG ARG 108 - H GLU 381 lone 2 87 - 3 - HB2 ARG 44 - H GLU 381 lone 2 99 - 2 - QG ARG 108 - H GLU 81 lone 2 87 - 3 - HB2 ARG 44 - H GLU 81 lone 2 99 - 2 - ?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): 4 out of 18 assignments used, quality = 0.70: HB2 LYS 80 + H GLU 81 OK 42 83 - 51 - 4.7=30, 1.8/1048=10...(6) HB2 LYS 80 + H GLU 381 OK 35 83 - 42 - 1.8/1048=8, 3.3/2896=6...(10) HB3 GLU 113 + H GLU 81 OK 10 71 - 14 - 1059/4.5=3, 3830=3...(6) HB3 GLU 113 + H GLU 381 OK 10 71 - 14 - 3830=3, 1059/4.6=3...(6) QB ALA 61 - H GLU 381 lone 4 100 - 4 - QB ALA 61 - H GLU 81 lone 4 100 - 4 - HB3 PRO 109 - H GLU 381 lone 4 99 - 4 - HB3 PRO 109 - H GLU 81 lone 4 99 - 4 - HB3 PRO 112 - H GLU 81 lone 2 92 - 3 - HB3 PRO 112 - H GLU 381 lone 2 92 - 3 - HB2 ARG 124 - H GLU 381 lone 2 100 - 1 - HB2 ARG 124 - H GLU 81 lone 1 100 - 1 - 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 81 lone 0 63 - 1 - HB2 ARG 74 - H GLU 381 lone 0 63 - 1 - HB3 ARG 103 - H GLU 81 lone 0 76 - 0 - HB3 ARG 103 - H GLU 381 lone 0 76 - 0 - Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 6 out of 30 assignments used, quality = 0.90: HB2 GLU 81 + H GLU 81 OK 60 87 - 69 - 3.7=56, 3.0/2912=8...(7) HB2 GLU 81 + H GLU 381 OK 45 87 - 51 - 1.8/2920=9, 2921=8...(16) QB GLN 82 + H GLU 381 OK 25 100 - 25 - 3.2/339=8, 4.0/350=6...(7) QB GLN 82 + H GLU 81 OK 23 100 - 23 - 3.2/339=10, 4.0/350=5...(5) HB2 GLU 113 + H GLU 81 OK 12 81 - 15 - 1.8/3830=4, 3831=2...(7) HB2 GLU 113 + H GLU 381 OK 12 81 - 15 - 1.8/3830=4, 3831=2...(5) HB2 PRO 109 - H GLU 81 lone 3 100 - 3 - 1.8/1049=1 HB2 PRO 109 - H GLU 381 lone 3 100 - 3 - 1.8/1049=1 HB3 PRO 98 - H GLU 81 lone 2 99 - 2 - HB3 PRO 98 - H GLU 381 lone 2 99 - 2 - HB3 PRO 126 - H GLU 81 lone 2 93 - 2 - HB3 PRO 126 - H GLU 381 lone 2 93 - 2 - HB3 GLU 60 - H GLU 81 lone 1 98 - 1 - HB3 GLU 60 - H GLU 381 lone 1 98 - 1 - QB ARG 70 - H GLU 381 lone 1 89 - 1 - QB ARG 70 - H GLU 81 lone 1 89 - 1 - QB GLU 54 - H GLU 81 lone 1 78 - 1 - QB GLU 54 - H GLU 381 lone 1 78 - 1 - QG PRO 75 - H GLU 381 lone 0 98 - 1 - QG PRO 75 - H GLU 81 lone 0 98 - 1 - HG LEU 93 - H GLU 81 lone 0 100 - 0 - HG LEU 93 - H GLU 381 lone 0 100 - 0 - HB2 ARG 103 - H GLU 81 lone 0 100 - 0 - HB2 ARG 103 - H GLU 381 lone 0 100 - 0 - QB GLU 76 - H GLU 81 lone 0 100 - 0 - QB GLU 76 - H GLU 381 lone 0 100 - 0 - HB2 GLU 53 - H GLU 81 lone 0 78 - 0 - HB2 GLU 53 - H GLU 381 lone 0 78 - 0 - QB ARG 123 - H GLU 81 lone 0 78 - 0 - QB ARG 123 - H GLU 381 lone 0 78 - 0 - Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 6 out of 14 assignments used, quality = 0.91: HG3 GLU 81 + H GLU 81 OK 57 83 - 69 - 4.9=40, 1.8/2912=15...(8) HG3 GLU 81 + H GLU 381 OK 52 83 - 63 - 1.8/2912=13, 2913=11...(15) HB2 MET 83 + H GLU 381 OK 22 83 - 27 - 4.0/350=8, 4.1/1649=8...(7) HB2 MET 83 + H GLU 81 OK 21 83 - 25 - 4.0/350=8, 4.1/1649=7...(7) HG3 GLU 113 + H GLU 81 OK 14 73 - 19 - 3.0/3830=4, 3.0/3831=3...(7) HG3 GLU 113 + H GLU 381 OK 14 73 - 19 - 3.0/3830=4, 3.0/3831=3...(7) HB VAL 77 - H GLU 381 lone 8 98 - 8 - 4.5/337=2, 1638/1649=1...(5) HB VAL 77 - H GLU 81 lone 8 98 - 8 - 4.5/337=1, 1638/1649=1...(5) HG3 PRO 58 - H GLU 381 lone 3 100 - 3 - HG3 PRO 58 - H GLU 81 lone 3 100 - 3 - HG2 PRO 98 - H GLU 81 lone 2 95 - 2 - HG2 PRO 98 - H GLU 381 lone 2 95 - 2 - HG3 GLU 41 - H GLU 81 lone 2 99 - 2 - HG3 GLU 41 - H GLU 381 lone 2 99 - 2 - Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 4 out of 16 assignments used, quality = 0.94: HG2 GLU 81 + H GLU 81 OK 71 99 - 72 - 4.9=42, 1.8/2913=15...(8) HG2 GLU 81 + H GLU 381 OK 66 99 - 68 - 2912=15, 1.8/2913=13...(16) QG GLN 82 + H GLU 81 OK 24 83 - 29 - 4.2/339=11, 4.5/350=7...(6) QG GLN 82 + H GLU 381 OK 23 83 - 28 - 4.2/339=9, 4.5/350=8...(6) QG GLN 107 - H GLU 81 lone 5 95 - 5 - 3625/4.5=2 QG GLN 107 - H GLU 381 lone 5 95 - 5 - 3625/4.6=2 HB2 PRO 98 - H GLU 81 lone 2 68 - 3 - HB2 PRO 98 - H GLU 381 lone 2 68 - 3 - HG2 GLU 60 - H GLU 81 lone 2 85 - 2 - HG2 GLU 60 - H GLU 381 lone 2 85 - 2 - HG3 GLN 71 - H GLU 381 lone 1 73 - 1 - HG3 GLN 71 - H GLU 81 lone 1 73 - 1 - 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 381 lone 0 73 - 0 - HG3 GLN 59 - H GLU 81 lone 0 73 - 0 - Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 2 out of 18 assignments used, quality = 0.98: HA GLU 81 + H GLN 82 OK 96 96 - 100 - 3.6=100 HA GLU 81 + H GLN 382 OK 59 96 - 62 - 2.9/339=15, 2916=10...(18) HD2 PRO 40 - H GLN 82 lone 4 100 - 4 - 2.9/1055=2 HD2 PRO 40 - H GLN 382 lone 4 100 - 4 - 2.9/1055=2 HD3 PRO 98 - H GLN 82 lone 3 97 - 3 - HD2 PRO 126 - H GLN 82 lone 3 76 - 4 - 4.7/338=1 HD2 PRO 126 - H GLN 382 lone 3 76 - 4 - 4.7/338=1 HD3 PRO 98 - H GLN 382 lone 3 97 - 3 - HA2 GLY 110 - H GLN 82 lone 3 68 - 4 - 3.6/541=1 HA GLU 54 - H GLN 82 lone 3 93 - 3 - HA2 GLY 110 - H GLN 382 lone 3 68 - 4 - 3.6/541=1 HA GLU 54 - H GLN 382 lone 2 93 - 3 - QA GLY 128 - H GLN 82 lone 2 99 - 2 - QA GLY 128 - H GLN 382 lone 1 99 - 1 - HA ARG 48 - H GLN 82 lone 1 97 - 1 - HA ARG 48 - H GLN 382 lone 1 97 - 1 - HD2 PRO 97 - H GLN 82 lone 1 65 - 1 - HD2 PRO 97 - H GLN 382 lone 1 65 - 1 - Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.09 A): 2 out of 10 assignments used, quality = 0.50: HE2 LYS 80 + H GLN 382 OK 30 95 - 32 - 2894/4.6=10, 4.8/1060=6...(7) HE2 LYS 80 + H GLN 82 OK 28 95 - 29 - 2894/4.5=9, 4.8/1060=5...(8) HD2 ARG 66 - H GLN 382 lone 8 100 - 8 - 2441/4.6=2, 1.8/2836=1 HD2 ARG 66 - H GLN 82 lone 8 100 - 8 - 2441/4.5=2, 1.8/2836=1 HB2 PHE 92 - H GLN 382 lone 4 99 - 4 - 3168/3.0=1 HB2 PHE 92 - H GLN 82 lone 4 99 - 4 - 3168/2.9=1 HB2 CYS 49 - H GLN 382 lone 2 95 - 2 - HB2 CYS 49 - H GLN 82 lone 2 95 - 2 - HA CYS 69 - H GLN 382 lone 1 78 - 2 - HA CYS 69 - H GLN 82 lone 1 78 - 2 - 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 82 lone 6 99 - 6 - 3.0/1060=2 HA ARG 44 - H GLN 382 lone 5 99 - 5 - 3.0/1060=2 HB3 ASP 120 - H GLN 82 lone 5 83 - 6 - 8243/5.0=2 HB3 ASP 120 - H GLN 382 lone 4 83 - 4 - QB PRO 40 - H GLN 82 lone 3 100 - 3 - QB PRO 40 - H GLN 382 lone 3 100 - 3 - HG2 GLN 64 - H GLN 82 lone 2 95 - 2 - HG2 GLN 64 - H GLN 382 lone 2 95 - 2 - HB3 TRP 72 - H GLN 82 lone 2 73 - 2 - HB3 TRP 72 - H GLN 382 lone 2 73 - 2 - Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 4 out of 14 assignments used, quality = 0.71: QG GLN 82 + H GLN 82 OK 43 81 - 54 - 4.2=46, 4.5/338=7...(4) HG2 GLU 113 + H GLN 82 OK 24 100 - 24 - 3.0/1059=6, 3817=4...(7) HG2 GLU 113 + H GLN 382 OK 23 100 - 23 - 3.0/1059=6, 3817=4...(7) QG GLN 82 + H GLN 382 OK 12 81 - 15 - 4.5/338=5, 3.4/341=3...(4) QG GLN 107 - H GLN 82 poor 7 63 - 11 - 3625=2, 2.1/3622=2...(5) QG GLN 107 - H GLN 382 poor 7 63 - 11 - 3625=2, 2.1/3622=2...(5) 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 82 lone 2 89 - 2 - HG3 GLN 59 - H GLN 382 lone 2 89 - 2 - HG3 GLN 64 - H GLN 82 lone 1 90 - 2 - HG3 GLN 64 - H GLN 382 lone 1 90 - 2 - 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 = 0.00: HG2 GLU 85 - H GLN 82 lone 7 85 - 8 - 2.5/3042=2, 1.8/3037=2...(4) HG2 GLU 85 - H GLN 382 lone 7 85 - 8 - 2.5/3042=2, 1.8/3037=2...(4) HG2 GLU 114 - H GLN 82 lone 6 85 - 7 - 3869=3, 1.8/3864=1 HG2 GLU 114 - H GLN 382 lone 6 85 - 7 - 3869=3, 1.8/3864=1 HG2 GLU 67 - H GLN 82 lone 5 100 - 5 - 2473=2, 1.8/2469=1 HG2 GLU 67 - H GLN 382 lone 5 100 - 5 - 2473=2, 1.8/2469=1 HG3 GLU 60 - H GLN 82 lone 2 89 - 3 - HG3 GLU 60 - H GLN 382 lone 2 89 - 3 - HG2 GLN 101 - H GLN 82 lone 1 100 - 1 - HG2 GLN 101 - H GLN 382 lone 1 100 - 1 - HB2 PRO 58 - H GLN 82 lone 1 78 - 2 - HB2 PRO 58 - H GLN 382 lone 1 78 - 1 - HB2 PRO 98 - H GLN 82 lone 1 63 - 2 - HB2 PRO 98 - H GLN 382 lone 1 63 - 2 - HG2 GLU 76 - H GLN 82 lone 1 90 - 1 - HG2 GLU 76 - H GLN 382 lone 1 90 - 1 - QG GLN 105 - H GLN 82 lone 0 60 - 1 - QG GLN 105 - H GLN 382 lone 0 60 - 1 - Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 4 out of 8 assignments used, quality = 0.95: HG3 GLU 81 + H GLN 82 OK 72 99 - 72 - 5.0=46, 2907/3.6=15...(9) HG3 GLU 81 + H GLN 382 OK 51 99 - 51 - 2907/3.6=10, 2914=9...(12) HG3 GLU 113 + H GLN 82 OK 37 100 - 38 - 3.0/1059=8, 1.8/1056=8...(11) HG3 GLU 113 + H GLN 382 OK 37 100 - 37 - 3.0/1059=8, 1.8/1056=8...(11) HB2 MET 83 - H GLN 382 OK 34 99 - 34 - 1.8/1061=10, 4.0/338=8...(7) HB2 MET 83 - H GLN 82 OK 32 99 - 32 - 4.0/338=13, 1.8/1061=10...(6) HG3 GLU 67 - H GLN 82 lone 4 65 - 7 - 1.8/1057=4, 2469=1 HG3 GLU 67 - H GLN 382 lone 4 65 - 7 - 1.8/1057=4, 2469=1 Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 24 assignments used, low quality = 0.45: HB3 GLU 113 - H GLN 82 OK 26 96 - 28 - 3.0/1056=5, 3826=4...(7) HB3 GLU 113 - H GLN 382 OK 25 96 - 27 - 3.0/1056=5, 3826=4...(7) HG LEU 118 - H GLN 382 poor 6 63 - 10 - 2.1/3916=2, 2.1/3921=2...(5) HG LEU 118 - H GLN 82 lone 6 63 - 10 - 2.1/3916=1, 2.1/3921=1...(5) HB3 PRO 112 - H GLN 382 lone 5 100 - 6 - 3.9/536=2 HB3 PRO 112 - H GLN 82 lone 5 100 - 6 - 3.9/536=2 HB3 PRO 109 - H GLN 82 lone 4 83 - 5 - 1.8/1062=1, 2.3/342=1 HB3 PRO 109 - H GLN 382 lone 4 83 - 5 - 1.8/1062=1, 2.3/342=1 QB ALA 61 - H GLN 82 lone 4 95 - 4 - QB ALA 61 - H GLN 382 lone 3 95 - 3 - HB2 ARG 124 - H GLN 382 lone 2 98 - 2 - 4.3/338=1 HB2 ARG 124 - H GLN 82 lone 1 98 - 1 - HB2 LEU 93 - H GLN 82 lone 1 73 - 2 - HB2 LEU 93 - H GLN 382 lone 1 73 - 2 - HB3 GLU 125 - H GLN 382 lone 1 60 - 2 - 3.6/338=1 HB3 GLU 125 - H GLN 82 lone 1 60 - 2 - 3.6/338=1 HB2 ARG 74 - H GLN 82 lone 1 92 - 1 - HB2 ARG 74 - H GLN 382 lone 1 92 - 1 - HG LEU 122 - H GLN 382 lone 1 63 - 1 - 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 - 1 - QB ARG 46 - H GLN 382 lone 1 87 - 1 - QB ARG 46 - H GLN 82 lone 1 87 - 1 - Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 6 out of 16 assignments used, quality = 0.75: HB3 LYS 80 + H GLN 382 OK 32 96 - 34 - 4.7/339=11, 2889/4.6=8...(5) HB3 LYS 80 + H GLN 82 OK 28 96 - 29 - 4.7/339=13, 3.0/2905=6...(6) HB3 ARG 78 + H GLN 382 OK 16 87 - 19 - 4.7/340=10, 3.9/2836=2...(5) HB3 ARG 78 + H GLN 82 OK 16 87 - 19 - 4.7/340=10, 3.9/2836=2...(5) QB ALA 117 + H GLN 382 OK 14 96 - 15 - 3904=6, 2.1/3903=3...(4) QB ALA 117 + H GLN 82 OK 14 96 - 15 - 3904=5, 2.1/3903=3...(4) HB2 ARG 44 - H GLN 82 lone 7 99 - 7 - 3.0/1055=4 HB2 ARG 44 - H GLN 382 lone 6 99 - 6 - 3.0/1055=4 HB3 LEU 68 - H GLN 382 lone 3 100 - 3 - HB3 LEU 68 - H GLN 82 lone 3 100 - 3 - HG3 ARG 70 - H GLN 382 lone 3 87 - 3 - HG3 ARG 70 - H GLN 82 lone 3 87 - 3 - QG ARG 108 - H GLN 382 lone 2 87 - 3 - QG ARG 108 - H GLN 82 lone 2 87 - 3 - ?HB3 LEU 73 - H GLN 382 lone 0 61 - 1 - ?HB3 LEU 73 - H GLN 82 lone 0 61 - 1 - Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 4 out of 10 assignments used, quality = 0.61: HB3 MET 83 + H GLN 382 OK 28 89 - 31 - 4.0/338=10, 2986/4.6=7...(6) HB3 MET 83 + H GLN 82 OK 27 89 - 31 - 4.0/338=16, 1.8/1058=5...(6) HG2 LYS 80 + H GLN 382 OK 14 71 - 20 - 3.9/1054=7, 3.0/1060=7 HG2 LYS 80 + H GLN 82 OK 13 71 - 18 - 3.9/1054=7, 3.0/1060=6 QG ARG 46 - H GLN 382 lone 1 100 - 1 - QG ARG 46 - H GLN 82 lone 1 100 - 1 - QG ARG 48 - H GLN 382 lone 1 60 - 1 - QG ARG 48 - H GLN 82 lone 1 60 - 1 - ?HB3 LEU 73 - H GLN 382 lone 0 42 - 0 - ?HB3 LEU 73 - H GLN 82 lone 0 42 - 0 - Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.50 A): 2 out of 28 assignments used, quality = 0.54: HB3 GLU 81 + H GLN 82 OK 40 60 - 67 - 4.4=50, 3.7/339=12...(6) HB3 GLU 81 + H GLN 382 OK 23 60 - 39 - 3.7/339=10, 3.0/1053=7...(10) HB2 PRO 109 - H GLN 82 lone 4 78 - 5 - 1.8/1059=1, 2.3/342=1 HB2 PRO 109 - H GLN 382 lone 4 78 - 5 - 1.8/1059=1, 2.3/342=1 HB3 PRO 126 - H GLN 82 lone 2 95 - 2 - HB3 PRO 126 - H GLN 382 lone 2 95 - 2 - HB3 PRO 98 - H GLN 82 lone 2 83 - 2 - HB3 PRO 98 - H GLN 382 lone 1 83 - 2 - QB ARG 70 - H GLN 382 lone 1 97 - 1 - QB ARG 70 - H GLN 82 lone 1 97 - 1 - HB3 GLN 101 - H GLN 382 lone 1 87 - 1 - HB3 GLN 101 - H GLN 82 lone 1 87 - 1 - HB2 LEU 65 - H GLN 382 lone 1 78 - 1 - HG LEU 93 - H GLN 82 lone 1 63 - 2 - HB2 LEU 65 - H GLN 82 lone 1 78 - 1 - HG LEU 93 - H GLN 382 lone 1 63 - 2 - HB2 GLU 53 - H GLN 82 lone 1 100 - 1 - HB2 GLU 53 - H GLN 382 lone 1 100 - 1 - QB GLU 76 - H GLN 82 lone 1 78 - 1 - QB GLU 76 - H GLN 382 lone 1 78 - 1 - HB VAL 104 - H GLN 82 lone 1 100 - 1 - HB VAL 104 - H GLN 382 lone 1 100 - 1 - QB ARG 123 - H GLN 82 lone 1 100 - 1 - QB ARG 123 - H GLN 382 lone 1 100 - 1 - HB2 ARG 103 - H GLN 382 lone 1 65 - 1 - HB2 ARG 103 - H GLN 82 lone 1 65 - 1 - QG PRO 75 - H GLN 82 lone 0 87 - 0 - QG PRO 75 - H GLN 382 lone 0 87 - 0 - 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 85 95 - 90 - 3223/1.7=17, 1.8/3227=16...(23) HB3 LEU 62 - HE21 GLN 91 lone 7 78 - 8 - 1155/6.7=2, 1161/1.7=1 HB3 LEU 62 - HE21 GLN 391 lone 6 78 - 8 - 1155/6.7=2, ~3222=1, 1161/1.7=1 QG2 THR 56 - HE21 GLN 391 lone 6 98 - 6 - ~2110=2, 1161/1.7=1 QG2 THR 56 - HE21 GLN 91 lone 6 98 - 6 - ~2110=2, 1161/1.7=1 ?HB3 LEU 73 - HE21 GLN 391 lone 2 89 - 2 - ?HB3 LEU 73 - HE21 GLN 91 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 = 0.82: QB ALA 95 + HE21 GLN 391 OK 46 99 - 46 - 1719/1.7=21, 2.1/416=10...(7) QB ALA 95 + HE21 GLN 91 OK 46 99 - 46 - 1719/1.7=20, 2.1/416=10...(7) QG ARG 48 + HE21 GLN 391 OK 22 100 - 22 - 3.4/414=8, ~1995=8...(4) QG ARG 48 + HE21 GLN 91 OK 22 100 - 22 - 3.4/414=8, ~1995=7...(4) QG ARG 66 - HE21 GLN 391 lone 2 63 - 3 - QG ARG 66 - HE21 GLN 91 lone 2 63 - 3 - QB ALA 43 - HE21 GLN 91 lone 2 97 - 2 - QB ALA 43 - HE21 GLN 391 lone 2 97 - 2 - HG LEU 45 - HE21 GLN 391 lone 2 100 - 2 - HG LEU 45 - HE21 GLN 91 lone 2 100 - 2 - HG2 LYS 80 - HE21 GLN 391 lone 1 100 - 1 - HG2 LYS 80 - HE21 GLN 91 lone 1 100 - 1 - QG ARG 46 - HE21 GLN 391 lone 1 63 - 1 - QG ARG 46 - HE21 GLN 91 lone 1 63 - 1 - ?HB3 LEU 73 - HE21 GLN 391 lone 0 46 - 1 - ?HB3 LEU 73 - HE21 GLN 91 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 86 99 - 87 - 3226/1.7=16, 3227=15...(22) HG3 PRO 112 - HE21 GLN 91 poor 10 98 - 10 - 2.3/414=2, 1163/1.7=1...(4) HG3 PRO 112 - HE21 GLN 391 poor 10 98 - 10 - 2.3/414=2, 1163/1.7=1...(4) HG LEU 84 - HE21 GLN 391 lone 7 96 - 7 - ~3215=1, 382/3.9=1...(4) HG LEU 84 - HE21 GLN 91 lone 7 96 - 7 - 382/4.0=1, ~3215=1, 1163/1.7=1 HG LEU 87 - HE21 GLN 391 lone 6 78 - 8 - ~3215=1, 3.7/416=1, ~3213=1 HG LEU 87 - HE21 GLN 91 lone 6 78 - 7 - HB2 LEU 122 - HE21 GLN 91 lone 3 89 - 3 - HB2 LEU 122 - HE21 GLN 391 lone 3 89 - 3 - HG2 ARG 103 - HE21 GLN 91 lone 2 100 - 2 - HG2 ARG 103 - HE21 GLN 391 lone 2 100 - 2 - HB ILE 100 - HE21 GLN 91 lone 2 90 - 2 - HB ILE 100 - HE21 GLN 391 lone 2 90 - 2 - HG2 ARG 123 - HE21 GLN 91 lone 1 98 - 1 - HG2 ARG 123 - HE21 GLN 391 lone 1 98 - 1 - HG LEU 86 - HE21 GLN 391 lone 1 71 - 1 - 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): 2 out of 12 assignments used, quality = 0.59: HA LEU 73 + H MET 383 OK 36 71 - 51 - 2.9/1076=16, 4.1/1072=16...(7) HA LEU 73 + H MET 83 OK 36 71 - 51 - 2.9/1076=16, 4.1/1072=15...(7) HD2 ARG 44 - H MET 383 poor 8 65 - 12 - 1.8/1068=3, ~311=2...(5) HD2 ARG 44 - H MET 83 poor 8 65 - 12 - 1.8/1068=3, ~311=2...(5) HD2 ARG 70 - H MET 383 lone 8 87 - 9 - 3.0/1077=2, 1641/6.2=1 HD2 ARG 70 - H MET 83 lone 8 87 - 9 - 3.0/1077=2, 1641/6.1=1 QD ARG 124 - H MET 383 lone 6 97 - 7 - 1641/6.2=2, ~700=1 QD ARG 124 - H MET 83 lone 6 97 - 6 - 1641/6.1=2 HD3 PRO 97 - H MET 383 lone 6 68 - 9 - 3.0/3417=5 HD3 PRO 97 - H MET 83 lone 6 68 - 9 - 3.0/3417=4 QD ARG 74 - H MET 383 lone 3 92 - 3 - QD ARG 74 - H MET 83 lone 3 92 - 3 - Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 4 out of 12 assignments used, quality = 0.73: HD2 ARG 78 + H MET 383 OK 36 100 - 36 - 3.9/1077=8, 1642/6.2=7...(11) HD2 ARG 78 + H MET 83 OK 36 100 - 36 - 3.9/1077=8, 1642/6.1=7...(11) HE2 LYS 80 + H MET 383 OK 20 93 - 21 - 6.5/2903=8, 1054/4.6=3...(7) HE2 LYS 80 + H MET 83 OK 19 93 - 20 - 6.5/2903=6, 1054/4.6=3...(7) HD2 ARG 66 - H MET 383 lone 4 78 - 5 - HD2 ARG 66 - H MET 83 lone 4 78 - 5 - HB3 PHE 92 - H MET 383 lone 3 90 - 3 - HB3 PHE 92 - H MET 83 lone 3 90 - 3 - HD3 ARG 66 - H MET 383 lone 3 60 - 5 - HD3 ARG 66 - H MET 83 lone 3 60 - 5 - HB2 CYS 49 - H MET 383 lone 3 93 - 3 - HB2 CYS 49 - H MET 83 lone 3 93 - 3 - Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 2 out of 10 assignments used, quality = 0.88: HG2 MET 83 + H MET 383 OK 72 100 - 72 - 2984=12, 1.8/2981=9...(23) HG2 MET 83 + H MET 83 OK 57 100 - 57 - 5.0=31, 1.8/2981=9...(14) HD3 ARG 44 - H MET 383 poor 10 96 - 10 - 1820/4.0=3, 311/2.9=2 HD3 ARG 44 - H MET 83 lone 9 96 - 10 - 1820/4.0=3, 311/3.0=1 HB2 PRO 97 - H MET 383 lone 5 93 - 6 - 3417=2 HB2 PRO 97 - H MET 83 lone 5 93 - 5 - 3417=2 HB2 CYS 69 - H MET 383 lone 3 100 - 3 - HB2 CYS 69 - H MET 83 lone 3 100 - 3 - 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 = 0.00: HB VAL 77 - H MET 383 lone 9 100 - 10 - 1638/6.2=2, 4.5/348=2...(5) HB VAL 77 - H MET 83 lone 9 100 - 9 - 1638/6.1=2, 4.5/348=2...(5) HB2 LEU 68 - H MET 383 lone 5 73 - 7 - 1.8/1077=2, 3.1/1075=1 HB2 LEU 68 - H MET 83 lone 5 73 - 7 - 1.8/1077=2, 3.1/1075=1 HG3 PRO 58 - H MET 383 lone 2 98 - 2 - HG3 PRO 58 - H MET 83 lone 2 98 - 2 - HG3 GLU 41 - H MET 383 lone 2 99 - 1 - HG3 GLU 41 - H MET 83 lone 2 99 - 1 - HG2 PRO 98 - H MET 83 lone 1 100 - 1 - HG2 PRO 98 - H MET 383 lone 1 100 - 1 - Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 7 out of 30 assignments used, quality = 0.94: QE MET 83 + H MET 383 OK 51 87 - 59 - 1648=11, 3.3/1068=10...(18) QB LEU 84 + H MET 383 OK 44 100 - 44 - 3.2/353=9, 3014=7...(11) QE MET 83 + H MET 83 OK 43 87 - 49 - 6.1=16, 3.3/1068=8...(12) QB LEU 84 + H MET 83 OK 40 100 - 40 - 3.2/353=10, 3014=7...(10) HG2 ARG 78 + H MET 383 OK 19 95 - 20 - 2.9/1077=5, 4.9/320=5...(5) HG2 ARG 78 + H MET 83 OK 19 95 - 20 - 4.9/320=5, 2.9/1077=5...(5) QD LYS 80 + H MET 383 OK 10 93 - 11 - 4.4/2903=5, 2.5/1067=2 QD LYS 80 - H MET 83 poor 10 93 - 10 - 4.4/2903=4, 2.5/1067=2...(4) HB2 LEU 86 - H MET 383 lone 9 98 - 10 - ~3062=2, ~2975=1, 2976/2.9=1 HB2 LEU 86 - H MET 83 lone 9 98 - 10 - ~3062=2, ~2975=1, 2976/3.0=1 HG3 PRO 109 - H MET 383 lone 7 99 - 7 - 2.3/351=2, 3683/2.9=1 HG3 PRO 109 - H MET 83 lone 6 99 - 6 - 2.3/351=2, 3683/3.0=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 5 100 - 5 - 3.1/1073=1 HB2 LEU 62 - H MET 83 lone 5 100 - 5 - 3.1/1073=1 HB2 ARG 108 - H MET 383 lone 4 99 - 5 - 2.5/1077=1 HB2 ARG 108 - H MET 83 lone 4 99 - 4 - 2.5/1077=1 HG2 ARG 70 - H MET 383 lone 4 97 - 4 - 1.8/1077=1 HG2 ARG 70 - H MET 83 lone 4 97 - 4 - 1.8/1077=1 HG LEU 89 - H MET 383 lone 1 73 - 2 - HG LEU 89 - H MET 83 lone 1 73 - 1 - QB ARG 48 - H MET 383 lone 1 65 - 1 - QB ARG 48 - H MET 83 lone 1 65 - 1 - HG3 ARG 123 - H MET 383 lone 0 100 - 0 - HG3 ARG 123 - H MET 83 lone 0 100 - 0 - 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 = 0.96: QD2 LEU 73 + H MET 383 OK 80 93 - 86 - 2973/2.9=19, 2964/4.0=15...(24) QD2 LEU 73 + H MET 83 OK 80 93 - 85 - 2973/3.0=19, 2964/4.0=15...(24) Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 2 out of 8 assignments used, quality = 0.97: QD1 LEU 73 + H MET 383 OK 82 99 - 83 - 2.1/1072=20, 3.1/1076=15...(23) QD1 LEU 73 + H MET 83 OK 82 99 - 83 - 2.1/1072=20, 3.1/1076=15...(23) QD2 LEU 62 - H MET 383 OK 27 96 - 28 - 2972/2.9=4, 1081/4.6=4...(9) QD2 LEU 62 - H MET 83 OK 27 96 - 28 - 1081/4.6=4, 2972/3.0=4...(9) HB3 ARG 44 - H MET 383 OK 18 81 - 22 - 2969/4.0=3, 2972/2.9=2...(9) HB3 ARG 44 - H MET 83 OK 17 81 - 21 - 2969/4.0=2, 3.6/1068=2...(10) ?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 = 0.93: QD1 LEU 84 + H MET 383 OK 67 99 - 67 - 8316/2.9=17, 2.3/3014=12...(19) QD1 LEU 84 + H MET 83 OK 64 99 - 64 - 8316/3.0=16, 2.3/3014=11...(19) QD1 LEU 87 + H MET 383 OK 26 99 - 26 - 3097/4.6=6, 3133/1072=3...(9) QD1 LEU 87 + H MET 83 OK 26 99 - 26 - 3097/4.6=6, 3133/1072=3...(9) ?HB3 LEU 73 - H MET 383 OK 22 95 - 23 - 2974/2.9=9, 2962/4.0=2...(8) ?HB3 LEU 73 - H MET 83 OK 21 95 - 22 - 2974/3.0=9, 2962/4.0=2...(8) QD1 LEU 65 - H MET 383 OK 20 83 - 25 - ~8297=9, 2.1/1075=3...(6) QD1 LEU 65 - H MET 83 OK 20 83 - 24 - ~8297=9, 2.1/1075=3...(6) QD2 LEU 45 - H MET 383 OK 15 100 - 15 - 2974/2.9=4, ~2655=1, 1080/4.6=1 QD2 LEU 45 - H MET 83 OK 15 100 - 15 - 2974/3.0=4, ~2655=1, 1080/4.6=1 QD2 LEU 89 - H MET 383 lone 7 100 - 7 - QD2 LEU 89 - H MET 83 lone 7 100 - 7 - Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 6 out of 12 assignments used, quality = 0.79: ?HB3 LEU 73 + H MET 383 OK 34 100 - 34 - 1898/4.9=7, 1894/1072=5...(11) ?HB3 LEU 73 + H MET 83 OK 33 100 - 33 - 1898/5.0=7, 1894/1072=5...(11) HG LEU 65 + H MET 383 OK 18 85 - 22 - ~8297=12, 2.1/1074=3...(4) HG LEU 65 + H MET 83 OK 18 85 - 21 - ~8297=12, 2.1/1074=3...(4) QD2 LEU 68 + H MET 383 OK 17 97 - 17 - 3.1/1069=6, 3.1/1077=3...(4) QD2 LEU 68 + H MET 83 OK 16 97 - 17 - 3.1/1069=6, 3.1/1077=3...(4) QD1 LEU 118 - H MET 383 lone 5 65 - 7 - 3942/3.6=2, 3936/4.3=1 QD1 LEU 118 - H MET 83 lone 5 65 - 7 - 3942/3.6=2, 3921/4.6=1 QG2 VAL 119 - H MET 383 lone 2 71 - 3 - QG2 VAL 119 - H MET 83 lone 2 71 - 3 - QD1 LEU 93 - H MET 383 lone 2 73 - 2 - QD1 LEU 93 - H MET 83 lone 2 73 - 2 - 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 58 93 - 62 - 3.1/1072=16, ~2973=11...(11) HB2 LEU 73 + H MET 83 OK 57 93 - 62 - 3.1/1072=16, ~2973=10...(11) QB ALA 116 - H MET 383 lone 4 73 - 5 - 4.6/1077=1 QB ALA 116 - H MET 83 lone 3 73 - 5 - 4.6/1077=1 HG3 GLN 91 - H MET 383 lone 3 99 - 3 - HG3 GLN 91 - H MET 83 lone 3 99 - 3 - QG2 THR 56 - H MET 383 lone 1 96 - 2 - QG2 THR 56 - H MET 83 lone 1 96 - 2 - ?HB3 LEU 73 - H MET 383 lone 1 91 - 2 - ?HB3 LEU 73 - H MET 83 lone 1 91 - 1 - Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 2 out of 16 assignments used, quality = 0.53: HB3 ARG 78 + H MET 383 OK 32 97 - 33 - 4.7/320=8, 3.9/1067=5...(11) HB3 ARG 78 + H MET 83 OK 31 97 - 32 - 4.7/320=8, 3.9/1067=5...(11) HB3 LEU 68 - H MET 383 poor 10 76 - 13 - 1.8/1069=6, 3.1/1075=2 HB3 LEU 68 - H MET 83 poor 10 76 - 13 - 1.8/1069=6, 3.1/1075=2 QG ARG 108 - H MET 383 lone 9 97 - 9 - 4.4/351=2, 2953/4.9=1...(4) QG ARG 108 - H MET 83 lone 9 97 - 9 - 4.4/351=2, 2946/5.0=1...(4) HG3 ARG 70 - H MET 383 lone 7 97 - 8 - 3.0/1066=1, 2946/4.9=1 HG3 ARG 70 - H MET 83 lone 7 97 - 7 - 3.0/1066=1 QB ALA 117 - H MET 383 lone 6 90 - 7 - 3904/4.6=3 QB ALA 117 - H MET 83 lone 6 90 - 7 - 3904/4.6=3 HB2 LEU 96 - H MET 383 lone 3 99 - 3 - HB2 LEU 96 - H MET 83 lone 3 99 - 3 - QB ALA 63 - H MET 383 lone 2 97 - 2 - QB ALA 63 - H MET 83 lone 2 97 - 2 - ?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): 6 out of 14 assignments used, quality = 0.94: HB2 MET 83 + H LEU 84 OK 66 95 - 70 - 4.6=41, 1.8/2985=9...(16) HB2 MET 83 + H LEU 384 OK 58 95 - 62 - 4.0/353=8, 2987=8...(18) HB VAL 77 + H LEU 384 OK 20 90 - 22 - 2.1/1738=3, 2759=3...(8) HB VAL 77 + H LEU 84 OK 20 90 - 22 - 2.1/1738=3, 2759=3...(8) HG3 GLU 81 + H LEU 384 OK 19 95 - 20 - 3.6/2917=7, 4.9/337=3...(6) HG3 GLU 81 + H LEU 84 OK 17 95 - 18 - 3.6/2917=5, 4.9/337=3...(6) HG3 PRO 58 - H LEU 84 lone 5 96 - 5 - 1083/4.6=1 HG3 PRO 58 - H LEU 384 lone 5 96 - 5 - 1083/4.7=1 HG3 GLU 41 - H LEU 384 lone 4 95 - 4 - HG3 GLU 41 - H LEU 84 lone 4 95 - 4 - HG3 GLU 113 - H LEU 384 lone 3 89 - 3 - HG3 GLU 113 - H LEU 84 lone 3 89 - 3 - HG2 PRO 98 - H LEU 84 lone 2 83 - 2 - HG2 PRO 98 - H LEU 384 lone 2 83 - 2 - Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 4 out of 30 assignments used, quality = 0.95: QB LEU 84 + H LEU 84 OK 76 99 - 76 - 3.2=61, 2.3/3025=9...(13) QB LEU 84 + H LEU 384 OK 49 99 - 50 - 3013=9, 2.3/3025=7...(19) QE MET 83 + H LEU 384 OK 38 97 - 39 - 1647=6, 1640/3.6=5...(14) QE MET 83 + H LEU 84 OK 34 97 - 35 - 1647=6, 1640/3.6=5...(11) HB2 LEU 86 - H LEU 384 OK 15 100 - 15 - 4.0/361=3, ~2999=2...(4) HB2 LEU 86 - H LEU 84 OK 15 100 - 15 - 4.0/361=3, ~2999=2...(4) HB2 LEU 45 - H LEU 384 lone 9 99 - 9 - ~8247=1 HB2 LEU 45 - H LEU 84 lone 9 99 - 9 - ~8247=1 HB2 LEU 62 - H LEU 384 lone 8 97 - 8 - 3.1/1081=1 HB2 LEU 62 - H LEU 84 lone 8 97 - 8 - 3.1/1081=1 HG2 ARG 78 - H LEU 384 lone 7 99 - 7 - HG2 ARG 78 - H LEU 84 lone 7 99 - 7 - QD LYS 80 - H LEU 384 lone 5 81 - 7 - 4.4/2904=3 QD LYS 80 - H LEU 84 lone 5 81 - 6 - 4.4/2904=2 HG2 ARG 70 - H LEU 384 lone 4 87 - 5 - 2574/4.3=2 HG2 ARG 70 - H LEU 84 lone 4 87 - 5 - 2574/4.5=2 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 384 lone 2 100 - 2 - HB2 ARG 108 - H LEU 84 lone 2 100 - 2 - QB ARG 48 - H LEU 384 lone 1 83 - 1 - QB ARG 48 - H LEU 84 lone 1 83 - 1 - 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 - 0 - HB3 GLU 53 - H LEU 384 lone 0 63 - 0 - HB3 GLU 53 - H LEU 84 lone 0 63 - 0 - ?HB3 LEU 73 - H LEU 384 lone 0 27 - 0 - ?HB3 LEU 73 - H LEU 84 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 77 100 - 77 - 4.5=40, 2.3/3013=16...(15) QD1 LEU 84 + H LEU 384 OK 67 100 - 68 - 3025=18, 2.1/3022=11...(20) QD1 LEU 87 + H LEU 384 OK 37 100 - 37 - 3123/3.0=7, 3097=5...(16) QD1 LEU 87 - H LEU 84 OK 37 100 - 37 - 3123/3.0=7, 3097=5...(16) QD2 LEU 45 - H LEU 384 OK 17 97 - 17 - ~8247=3, 318/3.0=2...(4) QD2 LEU 45 - H LEU 84 OK 17 97 - 17 - ~8247=3, 318/3.0=2...(4) ?HB3 LEU 73 - H LEU 384 OK 13 95 - 13 - 2974/3.6=4, 1074/4.6=2...(4) ?HB3 LEU 73 - H LEU 84 OK 12 95 - 13 - 2974/3.6=4, 1074/4.6=1 QD2 LEU 89 - H LEU 84 lone 10 100 - 10 - ~8247=2, 318/3.0=1, 322/3.2=1 QD2 LEU 89 - H LEU 384 lone 10 100 - 10 - ~8247=2, 318/3.0=1, 322/3.3=1 QD1 LEU 65 - H LEU 384 lone 9 95 - 10 - 2962/4.6=1 QD1 LEU 65 - H LEU 84 lone 9 95 - 10 - 2962/4.6=1 Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 2 out of 8 assignments used, quality = 0.97: QD1 LEU 73 + H LEU 384 OK 83 99 - 84 - 2.1/1082=18, 8312/4.3=17...(33) QD1 LEU 73 + H LEU 84 OK 83 99 - 84 - 2.1/1082=18, 8312/4.5=16...(33) QD2 LEU 62 - H LEU 384 OK 41 96 - 43 - 2939/3.3=6, 2940/3.0=5...(14) QD2 LEU 62 - H LEU 84 OK 40 96 - 42 - 2939/3.2=6, 2940/3.0=5...(14) HB3 ARG 44 - H LEU 384 OK 15 81 - 19 - 2969/4.6=2, 2972/3.6=2...(7) HB3 ARG 44 - H LEU 84 OK 15 81 - 19 - 2969/4.6=2, 2972/3.6=2...(7) ?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 384 OK 90 99 - 91 - 2938/3.3=21, 2973/3.6=20...(37) QD2 LEU 73 + H LEU 84 OK 90 99 - 91 - 2938/3.2=21, 2973/3.6=20...(37) Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 8 out of 12 assignments used, quality = 0.68: HB2 MET 83 + H GLU 85 OK 19 65 - 29 - 4.6/355=6, 4.0/356=5...(8) HB2 MET 83 + H GLU 385 OK 18 65 - 28 - 4.0/356=5, 4.6/355=5...(8) HG3 PRO 58 + H GLU 85 OK 12 100 - 12 - 2.3/1085=3, 2.3/384=2, ~325=1 HG3 PRO 58 + H GLU 385 OK 12 100 - 12 - 2.3/1085=3, 2.3/384=2, ~325=1 HB VAL 77 + H GLU 85 OK 12 100 - 12 - 3000/3.9=2, 1093/4.5=1...(5) HB VAL 77 + H GLU 385 OK 11 100 - 11 - 3000/4.0=2, 1093/4.6=1...(5) HG3 GLU 81 + H GLU 85 OK 11 65 - 16 - 1.8/1085=4, 3.0/1086=3...(6) HG3 GLU 81 + H GLU 385 OK 10 65 - 16 - 1.8/1085=4, 3.0/1086=3...(5) HG2 PRO 98 - H GLU 85 lone 4 99 - 4 - 2.3/1086=1 HG2 PRO 98 - H GLU 385 lone 4 99 - 4 - 2.3/1086=1 HG3 GLU 41 - H GLU 85 lone 3 100 - 3 - HG3 GLU 41 - H GLU 385 lone 3 100 - 3 - Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 4 out of 12 assignments used, quality = 0.58: HB2 LEU 87 + H GLU 385 OK 22 98 - 22 - 3.9/357=6, 3001/4.0=4...(7) HB2 LEU 87 + H GLU 85 OK 22 98 - 22 - 3.9/357=6, 3001/3.9=4...(7) HB VAL 88 + H GLU 385 OK 17 95 - 18 - 2.1/1089=7, 2.1/1090=2...(7) HB VAL 88 + H GLU 85 OK 17 95 - 18 - 2.1/1089=7, 2.1/1090=2...(7) HG3 GLU 60 - H GLU 85 lone 5 87 - 5 - 3003/4.9=2, 1.8/1085=1 HG3 GLU 60 - H GLU 385 lone 3 87 - 4 - HG2 GLU 41 - H GLU 85 lone 1 83 - 2 - HG2 GLU 41 - H GLU 385 lone 1 83 - 2 - QG GLU 99 - H GLU 85 lone 1 100 - 1 - HB2 PRO 126 - H GLU 85 lone 1 73 - 1 - HB2 PRO 126 - H GLU 385 lone 1 73 - 1 - QG GLU 99 - H GLU 385 lone 1 100 - 1 - Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 4 out of 18 assignments used, quality = 0.54: HG2 GLU 85 + H GLU 85 OK 31 78 - 40 - 5.2=23, 326/3.0=7...(5) HG2 GLU 81 + H GLU 85 OK 13 100 - 14 - 1.8/1083=3, 3.0/1086=3...(6) HG2 GLU 81 + H GLU 385 OK 13 100 - 13 - 1.8/1083=3, 3.0/1086=3...(5) HG2 GLU 85 + H GLU 385 OK 12 78 - 16 - 3040=2, 4.2/384=2...(10) HB2 PRO 58 - H GLU 385 poor 10 85 - 12 - 2.3/1083=3, 3.0/384=2...(4) HB2 PRO 58 - H GLU 85 poor 10 85 - 12 - 2.3/1083=3, 3.0/384=2...(4) HG2 GLU 114 - H GLU 385 lone 4 78 - 6 - 326/3.0=1 HG2 GLU 114 - H GLU 85 lone 4 78 - 5 - 326/3.0=1 HG2 GLU 60 - H GLU 85 lone 4 99 - 4 - 1.8/1084=2 HB2 PRO 98 - H GLU 85 lone 3 95 - 3 - 1.8/1086=1, 2.3/1083=1 HB2 PRO 98 - H GLU 385 lone 3 95 - 3 - 1.8/1086=1 HG2 GLU 60 - H GLU 385 lone 3 99 - 3 - 1.8/1084=1 QG GLN 105 - H GLU 85 lone 1 96 - 1 - QG GLN 105 - H GLU 385 lone 1 96 - 1 - QG GLN 107 - H GLU 85 lone 1 68 - 1 - QG GLN 107 - H GLU 385 lone 1 68 - 1 - HG2 GLU 76 - H GLU 385 lone 1 71 - 1 - HG2 GLU 76 - H GLU 85 lone 1 71 - 1 - Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 30 assignments used, low quality = 0.44: QB GLN 82 - H GLU 385 OK 14 100 - 14 - 4.0/356=6, 2.5/385=5, 2.1/2627=2 QB GLN 82 - H GLU 85 OK 14 100 - 14 - 4.0/356=6, 2.5/385=5, 2.1/2627=2 HB2 GLU 81 - H GLU 385 OK 13 97 - 13 - 3.0/1085=3, 3.0/1083=2...(6) HB2 GLU 81 - H GLU 85 OK 13 97 - 13 - 3.0/1085=3, 3.0/1083=2...(6) HB2 PRO 109 - H GLU 385 lone 4 96 - 4 - HB2 PRO 109 - H GLU 85 lone 4 96 - 4 - HB3 GLU 60 - H GLU 85 lone 4 100 - 4 - 3.0/1084=1 QB ARG 70 - H GLU 85 lone 4 73 - 5 - 2573/4.9=2, 2581/3.9=1 HB3 PRO 98 - H GLU 85 lone 4 93 - 4 - 1.8/1085=1, 2.3/1083=1 HB3 PRO 98 - H GLU 385 lone 3 93 - 4 - 1.8/1085=1, 2.3/1083=1 HB3 GLU 60 - H GLU 385 lone 3 100 - 3 - 3.0/1084=1 HG LEU 93 - H GLU 85 lone 2 99 - 2 - QB ARG 70 - H GLU 385 lone 2 73 - 3 - 2581/4.0=1 HG LEU 93 - H GLU 385 lone 2 99 - 2 - HB2 GLU 113 - H GLU 85 lone 2 93 - 2 - HB2 GLU 113 - H GLU 385 lone 2 93 - 2 - HB2 ARG 103 - H GLU 385 lone 2 99 - 2 - HB2 ARG 103 - H GLU 85 lone 2 99 - 2 - QB GLU 76 - H GLU 85 lone 1 96 - 1 - QB GLU 76 - H GLU 385 lone 1 96 - 1 - HB3 PRO 126 - H GLU 85 lone 1 81 - 1 - HB3 PRO 126 - H GLU 385 lone 1 81 - 1 - QG PRO 75 - H GLU 85 lone 1 90 - 1 - QG PRO 75 - H GLU 385 lone 1 90 - 1 - HB2 GLU 53 - H GLU 85 lone 1 60 - 1 - HB2 GLU 53 - 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 - QB ARG 123 - H GLU 85 lone 0 60 - 1 - QB ARG 123 - H GLU 385 lone 0 60 - 1 - Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 6 out of 36 assignments used, quality = 0.93: QB LEU 84 + H GLU 85 OK 65 93 - 70 - 3.9=55, 3.2/355=9...(7) QB LEU 84 + H GLU 385 OK 40 93 - 43 - 3.2/355=8, 3012=7...(11) QE MET 83 + H GLU 85 OK 24 100 - 25 - 1639/3.6=4, 1646=4...(7) QE MET 83 + H GLU 385 OK 23 100 - 23 - 1639/3.6=4, 1646=4...(7) HB2 LEU 86 + H GLU 385 OK 22 100 - 22 - 4.0/358=6, 4.3/357=6...(6) HB2 LEU 86 + H GLU 85 OK 22 100 - 22 - 4.0/358=8, 4.3/357=6...(5) HB2 LEU 45 - H GLU 85 lone 6 93 - 6 - 3.1/1951=2 HB2 LEU 45 - H GLU 385 lone 5 93 - 6 - 3.1/1951=2 HG2 ARG 78 - H GLU 85 lone 5 100 - 5 - HG2 ARG 78 - H GLU 385 lone 5 100 - 5 - HB2 LEU 62 - H GLU 85 lone 4 89 - 4 - HB2 LEU 62 - H GLU 385 lone 3 89 - 4 - HG2 ARG 70 - H GLU 85 lone 3 71 - 4 - 2574/4.9=2 HG3 PRO 109 - H GLU 85 lone 3 81 - 3 - 2.3/1086=1 HG3 PRO 109 - H GLU 385 lone 2 81 - 3 - 2.3/1086=1 QD LYS 80 - H GLU 85 lone 2 63 - 3 - 4.4/2905=1 QD LYS 80 - H GLU 385 lone 2 63 - 3 - 4.4/2905=1 HG2 ARG 70 - H GLU 385 lone 2 71 - 3 - HB3 GLU 41 - H GLU 85 lone 1 68 - 2 - HB2 ARG 108 - H GLU 85 lone 1 99 - 1 - HB3 GLU 41 - H GLU 385 lone 1 68 - 2 - QB ARG 48 - H GLU 85 lone 1 95 - 1 - HB2 ARG 108 - H GLU 385 lone 1 99 - 1 - QB ARG 48 - H GLU 385 lone 1 95 - 1 - HB3 GLU 53 - H GLU 85 lone 1 81 - 1 - HB3 GLU 53 - H GLU 385 lone 1 81 - 1 - HB3 ARG 124 - H GLU 385 lone 1 60 - 1 - HB3 ARG 124 - H GLU 85 lone 1 60 - 1 - HB3 ARG 74 - H GLU 85 lone 1 63 - 1 - HG3 ARG 103 - H GLU 85 lone 1 68 - 1 - HG3 ARG 103 - H GLU 385 lone 1 68 - 1 - HB3 ARG 74 - H GLU 385 lone 1 63 - 1 - HG3 ARG 123 - H GLU 85 lone 0 89 - 1 - HG3 ARG 123 - H GLU 385 lone 0 89 - 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): 6 out of 10 assignments used, quality = 0.86: HB3 LEU 86 + H GLU 385 OK 47 96 - 49 - 4.3/357=16, 4.0/358=14...(8) HB3 LEU 86 + H GLU 85 OK 45 96 - 47 - 4.0/358=20, 4.3/357=15...(7) HB3 LEU 89 + H GLU 85 OK 23 99 - 23 - 3.0/385=6, 2999/3.9=3...(7) HB3 LEU 89 + H GLU 385 OK 21 99 - 21 - 3.0/385=5, 2999/4.0=3...(5) HB3 LEU 62 + H GLU 85 OK 11 96 - 12 - 2285/3.9=2, 1096/4.5=2...(4) HB3 LEU 62 + H GLU 385 OK 11 96 - 11 - 2285/4.0=2, 1096/4.6=2...(4) HB3 LEU 65 - H GLU 85 poor 8 76 - 10 - 2999/3.9=2, 179/4.9=2 HB3 LEU 65 - H GLU 385 lone 7 76 - 9 - 2999/4.0=2, 3.1/1091=1 ?HB3 LEU 73 - H GLU 85 lone 2 85 - 2 - ?HB3 LEU 73 - H GLU 385 lone 2 85 - 2 - Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 2 out of 6 assignments used, quality = 0.52: QG2 VAL 88 + H GLU 385 OK 31 100 - 31 - 2.1/1084=9, 3151/3.0=6...(7) QG2 VAL 88 + H GLU 85 OK 30 100 - 30 - 2.1/1084=9, 3151/3.0=6...(7) QG1 VAL 119 - H GLU 385 lone 4 83 - 5 - QG1 VAL 119 - H GLU 85 lone 4 83 - 5 - ?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): 10 out of 24 assignments used, quality = 0.94: QG1 VAL 88 + H GLU 385 OK 36 90 - 40 - 2.1/1089=15, 2.1/1084=9...(11) QG1 VAL 88 + H GLU 85 OK 36 90 - 40 - 2.1/1089=14, 2.1/1084=9...(11) QD2 LEU 86 + H GLU 85 OK 36 100 - 36 - 4.3/358=15, 3.1/1088=6...(7) QD2 LEU 86 + H GLU 385 OK 35 100 - 35 - 4.3/358=10, 3.1/1088=7...(8) QG2 VAL 77 + H GLU 85 OK 17 100 - 17 - 2.1/1083=5, 2998/3.9=3...(5) QG2 VAL 77 + H GLU 385 OK 17 100 - 17 - 2.1/1083=4, 2998/4.0=2...(5) QG1 VAL 77 + H GLU 85 OK 17 96 - 18 - 2.1/1083=5, 8206/4.6=3...(5) QG1 VAL 77 + H GLU 385 OK 16 96 - 17 - 2.1/1083=4, 8206/4.7=3...(5) QD2 LEU 118 + H GLU 385 OK 14 73 - 20 - 3.1/3906=3, 3.1/3908=2...(9) QD2 LEU 118 + H GLU 85 OK 14 73 - 19 - 3.1/3906=3, 3.1/3908=2...(9) QG2 ILE 100 - H GLU 385 lone 7 98 - 8 - 1610/1089=2 QG2 ILE 100 - H GLU 85 lone 7 98 - 7 - 1610/1089=2 HB3 LEU 96 - H GLU 385 poor 7 60 - 11 - 3032/3.0=1, 3030/5.1=1...(5) HB3 LEU 96 - H GLU 85 poor 7 60 - 11 - 3032/3.0=1, 3030/5.2=1...(5) QD1 ILE 100 - H GLU 85 lone 6 97 - 6 - 2724/4.9=2 ?HB3 LEU 73 - H GLU 385 lone 5 100 - 5 - ?HB3 LEU 73 - H GLU 85 lone 5 100 - 5 - QD1 ILE 100 - H GLU 385 lone 5 97 - 5 - QQG VAL 104 - H GLU 85 lone 3 85 - 3 - QQG VAL 104 - H GLU 385 lone 3 85 - 3 - QD2 LEU 122 - H GLU 85 lone 1 76 - 2 - QD2 LEU 122 - H GLU 385 lone 1 76 - 2 - QD1 LEU 122 - H GLU 85 lone 1 78 - 1 - QD1 LEU 122 - H GLU 385 lone 1 78 - 1 - Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 3.93 A): 4 out of 12 assignments used, quality = 0.96: QD1 LEU 84 + H GLU 85 OK 76 100 - 76 - 4.9=50, 2.3/3012=16...(8) QD1 LEU 84 + H GLU 385 OK 60 100 - 60 - 3024=14, 2.1/3021=11...(11) QD1 LEU 87 + H GLU 385 OK 37 100 - 37 - 4.7/357=8, 3.1/1084=8...(7) QD1 LEU 87 + H GLU 85 OK 36 100 - 36 - 4.7/357=8, 3.1/1084=8...(6) QD2 LEU 89 - H GLU 85 OK 14 100 - 14 - 3.9/385=3, 3.1/1088=2...(5) QD2 LEU 89 - H GLU 385 OK 14 100 - 14 - 3.9/385=3, 3.1/1088=2...(5) QD2 LEU 45 - H GLU 385 OK 12 97 - 13 - 2.1/1951=3, 318/3.6=2...(4) QD2 LEU 45 - H GLU 85 OK 12 97 - 12 - 2.1/1951=3, 318/3.6=2...(4) QD1 LEU 65 - H GLU 385 lone 8 95 - 8 - QD1 LEU 65 - H GLU 85 lone 8 95 - 8 - ?HB3 LEU 73 - H GLU 385 lone 7 95 - 7 - 1080/4.7=1 ?HB3 LEU 73 - H GLU 85 lone 6 95 - 7 - 1080/4.6=1 Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 4 out of 14 assignments used, quality = 0.89: HB2 LEU 87 + H LEU 386 OK 56 100 - 56 - 3.9/359=12, 4.2/362=9...(12) HB2 LEU 87 + H LEU 86 OK 51 100 - 51 - 3.9/359=12, 4.2/362=8...(12) HB VAL 88 + H LEU 386 OK 28 99 - 28 - 3.9/362=10, 2.1/8203=4...(5) HB VAL 88 + H LEU 86 OK 27 99 - 27 - 3.9/362=9, 2.1/8203=4...(5) HG2 GLU 41 - H LEU 386 lone 3 93 - 3 - 1.8/1093=1 HG2 GLU 41 - H LEU 86 lone 3 93 - 3 - 1.8/1093=1 HB2 PRO 126 - H LEU 386 lone 3 87 - 4 - HB2 PRO 126 - H LEU 86 lone 3 87 - 4 - HG3 GLU 60 - H LEU 86 lone 2 73 - 3 - 1084/4.5=1 HG3 GLU 60 - H LEU 386 lone 2 73 - 3 - QG GLU 99 - H LEU 86 lone 1 99 - 1 - QG GLU 99 - H LEU 386 lone 1 99 - 1 - QG GLU 125 - H LEU 386 lone 0 68 - 1 - QG GLU 125 - H LEU 86 lone 0 68 - 1 - Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 4 out of 14 assignments used, quality = 0.54: HB2 MET 83 + H LEU 86 OK 24 95 - 25 - 3.0/382=8, 4.6/361=5...(5) HB2 MET 83 + H LEU 386 OK 23 95 - 25 - 3.0/382=8, 4.6/361=5...(5) HB VAL 77 + H LEU 86 OK 12 90 - 13 - 2.1/8203=2, 1083/4.5=2...(5) HB VAL 77 + H LEU 386 OK 12 90 - 13 - 2.1/8203=2, 2.1/1098=2...(5) HG3 PRO 58 - H LEU 86 lone 5 96 - 5 - 1083/4.5=2, 2.3/380=1 HG3 PRO 58 - H LEU 386 lone 5 96 - 5 - 1083/4.6=2, 2.3/380=1 HG3 GLU 81 - H LEU 86 lone 4 95 - 4 - 1083/4.5=2 HG3 GLU 81 - H LEU 386 lone 4 95 - 4 - 1083/4.6=1 HG3 GLU 41 - H LEU 86 lone 3 95 - 3 - HG3 GLU 41 - H LEU 386 lone 3 95 - 3 - HG2 PRO 98 - H LEU 86 lone 2 83 - 2 - HG2 PRO 98 - H LEU 386 lone 2 83 - 2 - HG3 GLU 113 - H LEU 386 lone 2 89 - 2 - HG3 GLU 113 - H LEU 86 lone 2 89 - 2 - Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 4 out of 26 assignments used, quality = 0.47: HB2 PRO 109 + H LEU 86 OK 15 98 - 16 - 3.0/382=4, 3692/3.0=3...(5) HB2 PRO 109 + H LEU 386 OK 15 98 - 16 - 3.0/382=4, 3692/3.0=3...(5) HB2 ARG 103 + H LEU 386 OK 14 93 - 15 - 446/3.0=3, 3.0/378=2...(6) HB2 ARG 103 + H LEU 86 OK 14 93 - 15 - 446/3.0=3, 3.0/378=2...(5) QG PRO 75 - H LEU 386 lone 7 100 - 8 - 3264/4.7=5, 3264/1099=1 QG PRO 75 - H LEU 86 lone 7 100 - 7 - 3264/4.3=6 QB ARG 70 - H LEU 86 lone 6 100 - 6 - QB ARG 70 - H LEU 386 lone 6 100 - 6 - QB GLN 82 - H LEU 86 lone 5 89 - 6 - 2.5/381=2, 1086/4.5=2 HG LEU 93 - H LEU 386 lone 5 92 - 5 - 3264/4.7=3 QB GLN 82 - H LEU 386 lone 5 89 - 5 - 2.5/381=2, 1086/4.6=2 HG LEU 93 - H LEU 86 lone 5 92 - 5 - 3264/4.3=3 QB GLU 76 - H LEU 386 lone 4 98 - 4 - 258/3.0=1 QB GLU 76 - H LEU 86 lone 4 98 - 4 - 258/3.0=1 HB3 PRO 126 - H LEU 386 lone 3 100 - 3 - HB3 PRO 126 - H LEU 86 lone 3 100 - 3 - QB ARG 123 - H LEU 86 lone 3 99 - 3 - QB ARG 123 - H LEU 386 lone 3 99 - 3 - HB VAL 104 - H LEU 386 lone 3 90 - 3 - HB VAL 104 - H LEU 86 lone 3 90 - 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 1 99 - 1 - HB2 GLU 53 - H LEU 386 lone 1 99 - 1 - HB3 GLU 60 - H LEU 86 lone 1 76 - 2 - HB3 GLU 60 - H LEU 386 lone 1 76 - 1 - Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 2.92 A): 5 out of 26 assignments used, quality = 0.93: HB2 LEU 86 + H LEU 86 OK 54 87 - 62 - 4.0=38, 1.8/1096=8...(10) HB2 LEU 86 + H LEU 386 OK 47 87 - 55 - 3.1/1099=7, 1.8/1096=7...(21) HG LEU 86 + H LEU 386 OK 37 76 - 49 - 2.1/1099=9, 2.1/3077=5...(19) HG LEU 86 + H LEU 86 OK 37 76 - 49 - 5.3=17, 2.1/1099=10...(10) QB LEU 84 + H LEU 86 OK 23 65 - 34 - 3.9/358=7, 3009=5...(9) QB LEU 84 - H LEU 386 OK 22 65 - 34 - 3009=5, 3.9/358=5...(10) HG LEU 87 - H LEU 386 OK 19 68 - 29 - 3.0/1092=5, 2.1/1097=4...(8) HG LEU 87 - H LEU 86 OK 17 68 - 25 - 3.0/1092=5, 5.3/359=4...(7) QE MET 83 - H LEU 386 OK 13 98 - 14 - 4.1/1093=3, 5.4/382=2...(4) QE MET 83 - H LEU 86 OK 13 98 - 14 - 4.1/1093=3, 5.4/382=2...(4) HG2 ARG 78 - H LEU 86 lone 5 93 - 5 - 2817/4.3=1 HG2 ARG 78 - H LEU 386 lone 5 93 - 5 - 2817/4.7=1 HB2 ARG 108 - H LEU 86 lone 3 85 - 3 - 4.8/382=1 HB2 ARG 108 - H LEU 386 lone 2 85 - 3 - 4.8/382=1 HB3 GLU 41 - H LEU 386 lone 2 95 - 2 - HB3 GLU 41 - H LEU 86 lone 2 95 - 2 - HB2 LEU 45 - H LEU 386 lone 2 65 - 3 - HB2 LEU 45 - H LEU 86 lone 2 65 - 3 - HB3 GLU 53 - H LEU 86 lone 1 99 - 1 - HB3 GLU 53 - H LEU 386 lone 1 99 - 1 - QB ARG 48 - H LEU 386 lone 1 100 - 1 - QB ARG 48 - H LEU 86 lone 1 100 - 1 - HB3 ARG 74 - H LEU 386 lone 1 92 - 1 - HB3 ARG 74 - H LEU 86 lone 1 92 - 1 - HB3 ARG 124 - H LEU 386 lone 1 90 - 1 - HB3 ARG 124 - H LEU 86 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 = 0.96: HB3 LEU 86 + H LEU 86 OK 85 96 - 89 - 4.0=74, 3.1/1099=13...(16) HB3 LEU 86 + H LEU 386 OK 70 96 - 74 - 3.1/1099=12, 4.3/359=10...(25) HB3 LEU 89 - H LEU 386 OK 21 99 - 22 - 1886/3.0=6, ~1888=4...(8) HB3 LEU 89 - H LEU 86 OK 21 99 - 21 - 1886/3.0=6, ~1888=4...(8) HB3 LEU 62 - H LEU 386 OK 11 96 - 11 - 3.1/1100=2, 1781/1101=1 HB3 LEU 62 - H LEU 86 OK 11 96 - 11 - 3.1/1100=2, 1781/1101=1 HB3 LEU 65 - H LEU 386 lone 6 76 - 8 - HB3 LEU 65 - H LEU 86 lone 6 76 - 8 - ?HB3 LEU 73 - H LEU 386 lone 2 85 - 2 - ?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): 4 out of 10 assignments used, quality = 0.88: QD2 LEU 87 + H LEU 386 OK 62 99 - 63 - 3091/4.5=15, 4.7/359=13...(20) QD2 LEU 87 + H LEU 86 OK 55 99 - 56 - 4.7/359=14, 3.1/1092=11...(20) ?HB3 LEU 73 + H LEU 386 OK 19 100 - 19 - 1894/1101=5, 1106/4.5=4...(6) ?HB3 LEU 73 + H LEU 86 OK 18 100 - 18 - 1894/1101=5, 1106/4.6=4...(5) HG LEU 65 - H LEU 386 lone 8 92 - 9 - 2376/4.0=1, 1106/4.5=1 HG LEU 65 - H LEU 86 lone 8 92 - 9 - 2376/4.0=1 QG2 VAL 119 - H LEU 386 lone 4 98 - 4 - QG2 VAL 119 - H LEU 86 lone 4 98 - 4 - QD2 LEU 68 - H LEU 386 lone 3 73 - 4 - 2532/4.5=1 QD2 LEU 68 - H LEU 86 lone 3 73 - 4 - 2532/4.6=1 Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 2 out of 24 assignments used, quality = 0.95: QD2 LEU 86 + H LEU 86 OK 82 100 - 82 - 4.3=58, 2.1/1099=17...(12) QD2 LEU 86 + H LEU 386 OK 72 100 - 72 - 2.1/1099=15, 3077=12...(23) QG1 VAL 88 - H LEU 386 OK 29 90 - 33 - 4.0/362=9, 8203=6...(7) QG1 VAL 88 - H LEU 86 OK 28 90 - 31 - 4.0/362=8, 8203=5...(7) QG1 VAL 77 - H LEU 386 OK 16 96 - 17 - 2.1/1093=4, 8203=3...(4) QG1 VAL 77 - H LEU 86 OK 16 96 - 17 - 2.1/1093=4, 8203=3...(4) QG2 VAL 77 - H LEU 386 OK 16 100 - 16 - 2.1/1093=4, 1736/3.0=2...(4) QG2 VAL 77 - H LEU 86 OK 16 100 - 16 - 2.1/1093=4, 1736/3.0=2...(4) QG2 ILE 100 - H LEU 386 lone 7 98 - 7 - QG2 ILE 100 - H LEU 86 lone 6 98 - 7 - QQG VAL 104 - H LEU 386 lone 5 85 - 6 - 4.9/378=1 QQG VAL 104 - H LEU 86 lone 5 85 - 6 - 4.9/378=1 QD1 ILE 100 - H LEU 386 lone 5 97 - 5 - QD1 ILE 100 - H LEU 86 lone 5 97 - 5 - QD2 LEU 118 - H LEU 386 lone 5 73 - 7 - QD2 LEU 118 - H LEU 86 lone 5 73 - 7 - ?HB3 LEU 73 - H LEU 386 lone 4 100 - 3 - ?HB3 LEU 73 - H LEU 86 lone 3 100 - 3 - QD2 LEU 122 - H LEU 386 lone 2 76 - 3 - QD2 LEU 122 - H LEU 86 lone 2 76 - 3 - QD1 LEU 122 - H LEU 386 lone 2 78 - 3 - QD1 LEU 122 - H LEU 86 lone 2 78 - 3 - HB3 LEU 96 - H LEU 386 lone 2 60 - 3 - HB3 LEU 96 - H LEU 86 lone 2 60 - 3 - Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.95: QD1 LEU 86 + H LEU 86 OK 83 97 - 85 - 4.3=63, 2.1/3077=10...(18) QD1 LEU 86 + H LEU 386 OK 72 97 - 74 - 3080=12, 343/4.0=9...(25) ?HB3 LEU 73 - H LEU 386 lone 4 91 - 5 - 2974/382=1 ?HB3 LEU 73 - H LEU 86 lone 4 91 - 4 - 2974/382=1 Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 6 out of 8 assignments used, quality = 0.94: QD1 LEU 73 + H LEU 386 OK 59 99 - 60 - 2.1/1101=24, 1927/4.5=12...(21) QD1 LEU 73 + H LEU 86 OK 58 99 - 58 - 2.1/1101=24, 1927/4.6=11...(22) QD2 LEU 62 + H LEU 386 OK 29 100 - 29 - 1103/4.5=4, 8207/8203=2...(8) QD2 LEU 62 + H LEU 86 OK 29 100 - 29 - 1103/4.6=4, 8207/8203=3...(7) HB3 ARG 44 + H LEU 386 OK 18 99 - 18 - 3.6/1832=3, 3.0/1842=3...(5) HB3 ARG 44 + H LEU 86 OK 18 99 - 18 - 3.6/1832=3, 3.0/1842=3...(5) ?HB3 LEU 73 - H LEU 386 lone 1 40 - 1 - ?HB3 LEU 73 - H LEU 86 lone 1 40 - 1 - Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.88: QD2 LEU 73 + H LEU 386 OK 65 100 - 66 - 3068/4.7=13, 3065/4.0=10...(26) QD2 LEU 73 + H LEU 86 OK 65 100 - 65 - 3068/4.3=14, 3065/4.0=10...(26) Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + H LEU 387 OK 80 100 - 80 - 1788=18, 3134/4.7=14...(27) QD2 LEU 73 + H LEU 87 OK 79 100 - 79 - 1788=18, 3134/4.7=14...(27) Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 3 out of 8 assignments used, quality = 0.96: QD1 LEU 73 + H LEU 387 OK 75 100 - 75 - 2.1/1102=21, 1927=19...(24) QD1 LEU 73 + H LEU 87 OK 75 100 - 75 - 2.1/1102=21, 1927=19...(24) QD2 LEU 62 + H LEU 387 OK 38 100 - 39 - 1124/4.6=6, 3130/4.0=4...(16) QD2 LEU 62 - H LEU 87 OK 37 100 - 37 - 1124/4.6=5, 3130/3.9=4...(16) HB3 ARG 44 - H LEU 387 OK 14 93 - 15 - 4.6/125=2, 1100/4.5=2...(6) HB3 ARG 44 - H LEU 87 OK 14 93 - 15 - 4.6/125=2, 1100/4.6=2...(6) ?HB3 LEU 73 - H LEU 387 lone 1 39 - 1 - ?HB3 LEU 73 - H LEU 87 lone 1 39 - 1 - Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 4 out of 12 assignments used, quality = 0.99: QD1 LEU 87 + H LEU 387 OK 79 99 - 79 - 3096=18, 2.1/3091=16...(26) QD1 LEU 87 + H LEU 87 OK 75 99 - 76 - 4.7=41, 2.1/3091=15...(18) QD1 LEU 84 + H LEU 387 OK 47 99 - 47 - 2.3/3011=11, 4.0/3017=6...(19) QD1 LEU 84 + H LEU 87 OK 47 99 - 47 - 2.3/3011=11, 4.0/3017=6...(19) QD2 LEU 89 - H LEU 387 OK 17 100 - 17 - 4.7/366=4, 3.1/1108=2...(5) QD2 LEU 89 - H LEU 87 OK 17 100 - 17 - 4.7/366=4, 3.1/1108=2...(6) QD2 LEU 45 - H LEU 387 OK 13 100 - 13 - 3.1/1869=2, 3.1/1872=1...(4) QD2 LEU 45 - H LEU 87 OK 13 100 - 13 - 3.1/1869=2, 3.1/1872=1...(4) 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 5 95 - 5 - ?HB3 LEU 73 - H LEU 87 lone 5 95 - 5 - Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 4 out of 20 assignments used, quality = 0.96: QD2 LEU 86 + H LEU 387 OK 70 99 - 71 - 2.1/3082=13, 2.1/3076=13...(15) QD2 LEU 86 + H LEU 87 OK 64 99 - 64 - 3.1/3084=16, 4.3/359=12...(14) QG1 VAL 88 + H LEU 387 OK 43 76 - 56 - 2.1/1107=15, 4.0/364=14...(9) QG1 VAL 88 + H LEU 87 OK 38 76 - 51 - 4.0/364=14, 2.1/1107=13...(10) QG2 VAL 77 - H LEU 387 OK 11 100 - 11 - 1736/3.6=3, 1098/4.5=1 QG2 VAL 77 - H LEU 87 OK 11 100 - 11 - 1736/3.6=3, 2777/3.9=1...(4) QG2 ILE 100 - H LEU 387 poor 9 90 - 10 - 1610/1107=1, 1613/4.0=1 QG2 ILE 100 - H LEU 87 poor 9 90 - 10 - 1610/1107=1, 1613/3.9=1 QG1 VAL 77 - H LEU 387 lone 8 85 - 9 - 8203/4.5=1, 2768/4.6=1 QG1 VAL 77 - H LEU 87 lone 8 85 - 9 - 8203/4.6=1, 2768/4.6=1 QD1 ILE 100 - H LEU 387 lone 7 100 - 7 - 2724/4.7=2 QD1 ILE 100 - H LEU 87 lone 7 100 - 7 - 2724/4.7=2 QQG VAL 104 - H LEU 387 lone 4 96 - 4 - 4.9/375=1 QQG VAL 104 - H LEU 87 lone 4 96 - 4 - 4.9/375=1 ?HB3 LEU 73 - H LEU 387 lone 3 100 - 3 - ?HB3 LEU 73 - H LEU 87 lone 3 100 - 3 - QD2 LEU 122 - H LEU 387 lone 2 90 - 3 - QD2 LEU 122 - H LEU 87 lone 2 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 = 0.97: QD2 LEU 87 + H LEU 387 OK 85 100 - 85 - 3091=24, 2.1/3100=16...(27) QD2 LEU 87 + H LEU 87 OK 82 100 - 82 - 4.7=49, 2.1/3100=15...(19) ?HB3 LEU 73 - H LEU 387 OK 24 100 - 24 - 1933/4.7=3, 349/3.0=3...(9) ?HB3 LEU 73 - H LEU 87 OK 23 100 - 23 - 1933/4.7=3, 349/2.9=3...(9) HG LEU 65 - H LEU 387 poor 9 78 - 11 - 2.1/1104=1, 3.0/1108=1 HG LEU 65 - H LEU 87 poor 9 78 - 11 - 2.1/1104=1, 354/3.9=1 QG2 VAL 119 - H LEU 387 lone 4 90 - 4 - 2.1/1107=1 QG2 VAL 119 - H LEU 87 lone 4 90 - 4 - 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 = 0.68: QG2 VAL 88 + H LEU 387 OK 46 87 - 53 - 4.0/364=15, 3.2/376=15...(10) QG2 VAL 88 + H LEU 87 OK 40 87 - 46 - 4.0/364=15, 3.2/376=12...(10) QG1 VAL 119 - H LEU 387 lone 5 100 - 5 - QG1 VAL 119 - H LEU 87 lone 5 100 - 5 - ?HB3 LEU 73 - H LEU 387 lone 3 99 - 3 - 1121/4.6=2 ?HB3 LEU 73 - H LEU 87 lone 3 99 - 3 - 1121/4.6=2 Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 2 out of 10 assignments used, quality = 0.98: HB3 LEU 86 + H LEU 87 OK 92 100 - 92 - 4.3=82, 1.8/3084=20...(17) HB3 LEU 86 + H LEU 387 OK 72 100 - 72 - 3083=16, 1.8/3084=15...(19) HB3 LEU 89 - H LEU 387 OK 27 100 - 27 - 4.0/366=7, 1886/3.6=7...(6) HB3 LEU 89 - H LEU 87 OK 25 100 - 25 - 1886/3.6=6, 4.0/366=6...(6) HB3 LEU 62 - H LEU 387 OK 14 85 - 17 - 3.1/1103=3, 1.8/1872=2...(6) HB3 LEU 62 - H LEU 87 OK 14 85 - 16 - 3.1/1103=3, 1.8/1872=2...(5) HB3 LEU 65 - H LEU 387 OK 12 90 - 13 - 1120/4.6=1, 3.0/1106=1...(4) HB3 LEU 65 - H LEU 87 OK 12 90 - 13 - 1120/4.6=1, 3.0/1106=1...(4) ?HB3 LEU 73 - H LEU 387 lone 2 85 - 3 - ?HB3 LEU 73 - H LEU 87 lone 2 85 - 3 - Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 6 out of 26 assignments used, quality = 0.95: HB2 LEU 86 + H LEU 87 OK 49 87 - 56 - 4.3=36, 4.0/359=8...(6) HG LEU 87 + H LEU 387 OK 43 68 - 63 - 2.1/3091=12, 2.1/3096=10...(21) HB2 LEU 86 + H LEU 387 OK 39 87 - 45 - 4.0/359=7, 3084=7...(10) HG LEU 87 + H LEU 87 OK 38 68 - 56 - 5.3=19, 2.1/3091=12...(11) HG LEU 86 + H LEU 387 OK 32 76 - 42 - 3.0/3084=6, 2.1/3082=6...(12) HG LEU 86 + H LEU 87 OK 29 76 - 38 - 3.0/3084=9, 3.0/1108=6...(8) QB LEU 84 - H LEU 387 OK 26 65 - 39 - 2.5/3017=7, 3.9/357=6...(11) QB LEU 84 - H LEU 87 OK 26 65 - 39 - 2.5/3017=7, 3.9/357=6...(11) QE MET 83 - H LEU 387 OK 11 98 - 11 - 2937/1102=1, 1636/4.7=1 QE MET 83 - H LEU 87 OK 11 98 - 11 - 2937/1102=1, 1636/4.7=1 HB2 LEU 45 - H LEU 387 lone 6 65 - 8 - 1.8/1869=1, 3.0/1956=1 HB2 LEU 45 - H LEU 87 lone 5 65 - 8 - 1.8/1869=1, 3.0/1956=1 HG2 ARG 78 - H LEU 87 lone 4 93 - 5 - 4.9/324=1 HG2 ARG 78 - H LEU 387 lone 4 93 - 4 - 4.9/324=1 HB3 ARG 74 - H LEU 387 lone 3 92 - 4 - 3.2/2668=2 HB3 ARG 74 - H LEU 87 lone 3 92 - 4 - 3.2/2668=2 HB3 GLU 41 - H LEU 387 lone 3 95 - 3 - HB3 GLU 41 - H LEU 87 lone 3 95 - 3 - HB2 ARG 108 - H LEU 387 lone 1 85 - 1 - HB2 ARG 108 - H LEU 87 lone 1 85 - 1 - QB ARG 48 - H LEU 387 lone 1 100 - 1 - QB ARG 48 - H LEU 87 lone 1 100 - 1 - HB3 GLU 53 - H LEU 87 lone 1 99 - 1 - HB3 GLU 53 - H LEU 387 lone 1 99 - 1 - HB3 ARG 124 - H LEU 387 lone 1 90 - 1 - HB3 ARG 124 - H LEU 87 lone 1 90 - 1 - Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 2 out of 14 assignments used, quality = 0.96: HB2 LEU 87 + H LEU 87 OK 83 100 - 83 - 3.9=64, 3.1/3091=11...(14) HB2 LEU 87 + H LEU 387 OK 76 100 - 76 - 3106=13, 3.1/3091=11...(22) HB VAL 88 - H LEU 387 OK 43 100 - 43 - 2.1/1107=10, 3.0/376=10...(10) HB VAL 88 - H LEU 87 OK 38 100 - 38 - 3.9/364=10, 2.1/1107=9...(10) HB2 PRO 126 - H LEU 387 lone 4 97 - 4 - HB2 PRO 126 - H LEU 87 lone 4 97 - 4 - HG2 GLU 41 - H LEU 387 lone 3 99 - 3 - HG2 GLU 41 - H LEU 87 lone 3 99 - 3 - QG GLU 99 - H LEU 387 lone 1 92 - 1 - QG GLU 99 - H LEU 87 lone 1 92 - 1 - QG GLU 125 - H LEU 387 lone 1 85 - 1 - QG GLU 125 - H LEU 87 lone 1 85 - 1 - QB GLN 107 - H LEU 387 lone 1 73 - 1 - QB GLN 107 - H LEU 87 lone 1 73 - 1 - Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 16 assignments used, quality = 0.98: QB ALA 95 + H ALA 95 OK 98 100 - 98 - 2.9=98, 3.6/445=6...(5) QB ALA 95 - H ALA 395 OK 40 100 - 40 - 1724=8, 2.1/448=5...(17) HG LEU 45 - H ALA 395 lone 4 100 - 4 - HG LEU 45 - H ALA 95 lone 4 100 - 4 - QB ALA 43 - H ALA 395 lone 3 100 - 3 - QB ALA 43 - H ALA 95 lone 3 100 - 3 - QG ARG 66 - H ALA 395 lone 2 78 - 2 - QG ARG 74 - H ALA 95 lone 2 65 - 3 - 4.8/1115=1 QG ARG 74 - H ALA 395 lone 2 65 - 3 - 4.8/1115=1 QG ARG 66 - H ALA 95 lone 2 78 - 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 1 98 - 1 - ?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 = 0.86: QD2 LEU 96 + H ALA 395 OK 65 99 - 66 - 3311/2.9=19, 2.1/1113=17...(16) QD2 LEU 96 + H ALA 95 OK 60 99 - 61 - 3311/2.9=18, 2.1/1113=16...(16) Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 4 out of 4 assignments used, quality = 0.80: QD1 LEU 96 + H ALA 395 OK 51 81 - 63 - 2.1/1112=18, ~3311=11...(12) QD1 LEU 96 + H ALA 95 OK 48 81 - 60 - 2.1/1112=17, 4.6/445=11...(12) ?HB3 LEU 73 + H ALA 395 OK 11 79 - 14 - 1188/4.4=3, 1181/4.6=3 ?HB3 LEU 73 + H ALA 95 OK 10 79 - 13 - 1188/4.6=3, 1181/4.6=3 Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 2 out of 10 assignments used, quality = 0.86: QB TYR 52 + H ALA 395 OK 73 100 - 73 - 8347/2.9=31, ~8175=31...(10) QB TYR 52 + H ALA 95 OK 49 100 - 49 - 1713/2.9=17, ~1727=10...(9) HB3 TRP 72 - H ALA 395 lone 4 89 - 5 - 2633/2.9=2, ~2635=1 HD3 ARG 78 - H ALA 395 lone 4 99 - 4 - 1713/2.9=2 HB3 TRP 72 - H ALA 95 lone 4 89 - 5 - 2633/2.9=2, ~2635=1 HD3 ARG 78 - H ALA 95 lone 4 99 - 4 - 1713/2.9=2 HB2 ASP 120 - H ALA 95 lone 3 73 - 4 - ~8173=2, 1713/2.9=1 HB2 ASP 120 - H ALA 395 lone 3 73 - 4 - ~8173=2, 1713/2.9=1 HB2 ASP 37 - H ALA 95 lone 1 96 - 1 - HB2 ASP 37 - H ALA 395 lone 1 96 - 1 - 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 95 lone 3 60 - 5 - 1.8/449=2, ~1716=2 HD3 PRO 75 - H ALA 395 lone 3 60 - 5 - 1.8/449=2, ~1716=2 HD3 ARG 108 - H ALA 95 lone 3 100 - 3 - ~1714=1 HD3 ARG 108 - H ALA 395 lone 2 100 - 2 - ~1714=1 HD3 ARG 70 - H ALA 95 lone 1 92 - 2 - HD3 ARG 70 - H ALA 395 lone 1 92 - 1 - 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 88 OK 37 78 - 47 - 3149/4.0=11, 1.8/3814=6...(14) HG2 PRO 112 + H VAL 388 OK 37 78 - 47 - 3149/4.0=11, 1.8/3814=6...(14) HB3 CYS 69 + H VAL 388 OK 23 99 - 23 - 2557/4.0=11, 2562/4.0=5...(4) HB3 CYS 69 + H VAL 88 OK 23 99 - 23 - 2557/4.0=11, 2562/4.0=4...(4) HG2 GLN 59 - H VAL 388 lone 5 96 - 6 - 1129/4.7=3 HG2 GLN 59 - H VAL 88 lone 5 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 = 0.98: HB VAL 88 + H VAL 88 OK 69 99 - 70 - 3.9=49, 2.1/3161=14...(8) HB2 LEU 87 + H VAL 88 OK 65 100 - 65 - 4.2=40, 1.8/1119=9...(14) HB VAL 88 + H VAL 388 OK 55 99 - 55 - 2.1/3161=12, 2.1/2768=9...(15) HB2 LEU 87 + H VAL 388 OK 55 100 - 55 - 3107=8, 3.9/364=8...(14) HB2 PRO 126 - H VAL 388 poor 9 87 - 10 - 3160=2, 360/4.0=1...(5) HB2 PRO 126 - H VAL 88 poor 9 87 - 10 - 3160=2, 360/4.0=1...(5) QG GLU 99 - H VAL 388 lone 2 99 - 2 - QG GLU 99 - H VAL 88 lone 2 99 - 2 - HG2 GLU 41 - H VAL 388 lone 2 93 - 2 - HG2 GLU 41 - H VAL 88 lone 2 93 - 2 - 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): 5 out of 26 assignments used, quality = 0.94: HG LEU 87 + H VAL 388 OK 64 96 - 67 - 2.1/3093=14, 2.1/3098=13...(14) HG LEU 87 + H VAL 88 OK 55 96 - 58 - 2.1/3093=12, 2.1/3098=11...(12) HG LEU 86 + H VAL 388 OK 28 98 - 28 - 5.3/362=7, 3076/4.6=6...(8) HG LEU 86 + H VAL 88 OK 27 98 - 27 - 5.3/362=6, 3076/4.6=6...(8) HG3 PRO 112 + H VAL 88 OK 26 71 - 37 - 1.8/1116=8, 3778/4.0=6...(12) HG3 PRO 112 - H VAL 388 OK 26 71 - 36 - 1.8/1116=8, 3778/4.0=6...(12) HG LEU 84 - H VAL 388 OK 22 78 - 28 - 2.5/3015=8, 3.7/3020=8...(6) HG LEU 84 - H VAL 88 OK 22 78 - 28 - 2.5/3015=8, 3.7/3020=8...(6) HB ILE 100 - H VAL 388 OK 13 87 - 15 - 2.1/1122=3, 3457/3.9=3...(6) HB ILE 100 - H VAL 88 OK 13 87 - 15 - 2.1/1122=3, 3457/3.9=2...(6) QE MET 83 - H VAL 388 lone 4 76 - 5 - QE MET 83 - H VAL 88 lone 4 76 - 5 - HB3 GLU 41 - H VAL 388 lone 3 100 - 3 - HB3 GLU 41 - H VAL 88 lone 3 100 - 3 - HB3 ARG 74 - H VAL 388 lone 3 100 - 3 - HB3 ARG 74 - H VAL 88 lone 3 100 - 3 - HG2 ARG 78 - H VAL 88 lone 2 63 - 3 - HG2 ARG 78 - H VAL 388 lone 2 63 - 3 - HG2 ARG 123 - H VAL 388 lone 1 71 - 2 - HG2 ARG 123 - H VAL 88 lone 1 71 - 2 - QB ARG 48 - H VAL 388 lone 1 93 - 1 - QB ARG 48 - H VAL 88 lone 1 93 - 1 - HB3 GLU 53 - H VAL 388 lone 1 99 - 1 - HB3 GLU 53 - H VAL 88 lone 1 99 - 1 - HB3 ARG 124 - H VAL 388 lone 1 100 - 1 - HB3 ARG 124 - H VAL 88 lone 1 100 - 1 - Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 4 out of 14 assignments used, quality = 0.87: HB3 LEU 87 + H VAL 88 OK 61 71 - 86 - 4.2=73, 3.9/369=12...(10) HB3 LEU 87 + H VAL 388 OK 45 71 - 64 - 1.8/3107=13, 3.1/3093=12...(12) HG LEU 89 + H VAL 388 OK 22 89 - 24 - 5.3/401=6, 3129/4.6=4...(8) HG LEU 89 + H VAL 88 OK 21 89 - 24 - 5.3/401=8, 3129/4.2=4...(7) HB3 ARG 108 - H VAL 88 lone 4 100 - 4 - 3129/4.2=2 HB3 ARG 108 - H VAL 388 lone 4 100 - 4 - 3129/4.6=2 HB2 ARG 78 - H VAL 88 lone 3 96 - 3 - 3129/4.2=1 HB2 ARG 78 - H VAL 388 lone 3 96 - 3 - QD LYS 80 - H VAL 88 lone 3 65 - 4 - 3129/4.2=2 QD LYS 80 - H VAL 388 lone 3 65 - 4 - 3129/4.6=2 HG3 ARG 103 - H VAL 88 lone 1 60 - 2 - HG3 ARG 103 - H VAL 388 lone 1 60 - 2 - ?HB3 LEU 73 - H VAL 88 lone 0 33 - 0 - ?HB3 LEU 73 - H VAL 388 lone 0 33 - 0 - Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 5 out of 10 assignments used, quality = 0.92: HB3 LEU 86 + H VAL 388 OK 47 100 - 47 - 4.3/364=15, 4.0/362=14...(11) HB3 LEU 86 + H VAL 88 OK 42 100 - 42 - 4.3/369=15, 4.0/362=13...(11) HB3 LEU 89 + H VAL 388 OK 41 99 - 41 - 4.0/401=13, 4.3/405=12...(8) HB3 LEU 89 + H VAL 88 OK 39 99 - 40 - 4.0/401=15, 4.3/405=11...(8) HB3 LEU 62 + H VAL 388 OK 24 71 - 34 - 3.1/1124=7, 8197/4.0=6...(8) HB3 LEU 65 - H VAL 388 OK 21 97 - 22 - ~3140=5, 2364/4.0=3...(5) HB3 LEU 65 - H VAL 88 OK 21 97 - 21 - ~3140=5, 2364/4.0=3...(5) HB3 LEU 62 - H VAL 88 OK 20 71 - 28 - 3.1/1124=6, 3.1/2307=4...(9) ?HB3 LEU 73 - H VAL 388 lone 3 84 - 3 - ?HB3 LEU 73 - H VAL 88 lone 3 84 - 3 - Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 2 out of 6 assignments used, quality = 0.92: QG2 VAL 88 + H VAL 88 OK 77 100 - 77 - 4.0=54, 676/3.0=13...(12) QG2 VAL 88 + H VAL 388 OK 66 100 - 67 - 3161=20, 2.1/2768=10...(18) ?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, 3136/4.0=1 QG1 VAL 119 - H VAL 388 lone 5 95 - 5 - QG1 VAL 119 - H VAL 88 lone 5 95 - 5 - Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.71 A): 2 out of 20 assignments used, quality = 0.97: QG1 VAL 88 + H VAL 88 OK 90 100 - 90 - 4.0=78, 2.1/3161=19...(10) QG1 VAL 88 + H VAL 388 OK 72 100 - 73 - 2768=18, 2.1/3161=16...(16) QG2 ILE 100 - H VAL 388 OK 24 97 - 25 - 1610/4.0=9, 1613/3.9=3...(7) QG2 ILE 100 - H VAL 88 OK 24 97 - 25 - 1610/4.0=9, 1613/3.9=3...(7) QD2 LEU 86 - H VAL 388 OK 21 81 - 26 - 4.3/362=8, 3.1/1120=4...(6) QD2 LEU 86 - H VAL 88 OK 20 81 - 25 - 4.3/362=8, 3.1/1120=3...(7) QG1 VAL 77 - H VAL 388 OK 12 99 - 12 - 2768=3, 677/3.0=2, 3136/4.0=1 QG1 VAL 77 - H VAL 88 OK 12 99 - 12 - 2768=3, 677/3.0=2, 3136/4.0=1 HB3 LEU 96 - H VAL 388 lone 9 98 - 9 - 3137/4.0=1, 635/3.0=1...(4) HB3 LEU 96 - H VAL 88 lone 9 98 - 9 - 3137/4.0=1, 635/3.0=1...(4) QG2 VAL 77 - H VAL 388 lone 7 71 - 10 - 2.1/2768=2, 2777/3.9=2 QG2 VAL 77 - H VAL 88 lone 7 71 - 10 - 2.1/2768=2, 2777/3.9=2 QD2 LEU 118 - H VAL 388 lone 5 100 - 5 - QD2 LEU 118 - H VAL 88 lone 5 100 - 5 - ?HB3 LEU 73 - H VAL 388 lone 4 100 - 4 - ?HB3 LEU 73 - H VAL 88 lone 4 100 - 4 - QD1 LEU 118 - H VAL 388 lone 3 81 - 4 - QD1 LEU 118 - H VAL 88 lone 3 81 - 4 - QD1 LEU 93 - H VAL 388 lone 2 73 - 2 - QD1 LEU 93 - H VAL 88 lone 2 73 - 2 - Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 4 out of 12 assignments used, quality = 0.97: QD1 LEU 87 + H VAL 388 OK 74 100 - 74 - 3098=17, 2.1/3093=16...(16) QD1 LEU 87 + H VAL 88 OK 64 100 - 64 - 3098=14, 2.1/3093=14...(16) QD1 LEU 84 + H VAL 88 OK 42 100 - 42 - 2.3/3015=9, 4.0/3020=8...(12) QD1 LEU 84 + H VAL 388 OK 42 100 - 42 - 2.3/3015=9, 4.0/3020=8...(13) QD2 LEU 89 - H VAL 388 OK 32 100 - 33 - 4.7/401=8, 4.8/405=8...(9) QD2 LEU 89 - H VAL 88 OK 31 100 - 31 - 4.7/401=10, 4.8/405=7...(9) QD1 LEU 65 - H VAL 388 OK 22 95 - 23 - ~3140=5, 8282/4.0=3...(5) QD1 LEU 65 - H VAL 88 OK 21 95 - 23 - ~3140=5, 8282/4.0=3...(7) ?HB3 LEU 73 - H VAL 388 lone 8 95 - 8 - ?HB3 LEU 73 - H VAL 88 lone 7 95 - 8 - QD2 LEU 45 - H VAL 388 lone 7 97 - 7 - 3198/4.7=1 QD2 LEU 45 - H VAL 88 lone 7 97 - 7 - Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 4 out of 8 assignments used, quality = 0.99: QD2 LEU 62 + H VAL 388 OK 79 100 - 79 - 8207/4.0=43, 3148/4.0=15...(18) QD2 LEU 62 + H VAL 88 OK 63 100 - 63 - 3148/4.0=8, 8196/4.0=8...(19) QD1 LEU 73 + H VAL 88 OK 59 100 - 59 - 1927/4.6=11, 3130/4.2=8...(22) QD1 LEU 73 + H VAL 388 OK 59 100 - 59 - 1927/4.6=11, 3130/4.6=8...(22) HB3 ARG 44 - H VAL 388 OK 16 93 - 17 - ~3140=3, 3141/3.0=2...(6) HB3 ARG 44 - H VAL 88 OK 16 93 - 17 - ~3140=3, 3141/3.0=2...(6) ?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): 7 out of 16 assignments used, quality = 0.74: HB3 CYS 69 + H LEU 389 OK 23 100 - 23 - 2557/4.2=8, 2562/4.2=4...(7) HB3 CYS 69 + H LEU 89 OK 22 100 - 23 - 2557/4.1=9, 2562/4.1=4...(7) HG2 PRO 112 + H LEU 89 OK 18 60 - 29 - 3149/4.1=7, 1.8/3813=6...(7) HG2 PRO 112 + H LEU 389 OK 18 60 - 29 - 3149/4.2=6, 1.8/3813=5...(8) HG2 GLN 59 + H LEU 389 OK 16 100 - 16 - 2223=3, 1.8/2219=2...(6) HG2 GLN 59 + H LEU 89 OK 14 100 - 14 - 2223=3, 1.8/2219=2...(6) HG2 GLN 59 + H GLN 401 OK 11 86 - 13 - 1195/6.3=4, 2223=2...(5) HG2 GLN 59 - H GLN 101 poor 10 86 - 11 - 1195/6.8=3, 2223=2...(5) HG2 PRO 112 - H GLN 401 lone 3 46 - 7 - 1.8/3813=1, 3789/4.1=1 HG2 PRO 112 - H GLN 101 lone 3 46 - 7 - 1.8/3813=1, 3789/4.3=1 HB3 CYS 69 - H GLN 401 lone 2 87 - 3 - HB3 CYS 69 - H GLN 101 lone 2 87 - 2 - HG3 GLN 64 - H LEU 389 lone 1 71 - 2 - HG3 GLN 64 - H LEU 89 lone 1 71 - 2 - HG3 GLN 64 - H GLN 401 lone 1 56 - 2 - HG3 GLN 64 - H GLN 101 lone 1 56 - 2 - Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 7 out of 28 assignments used, quality = 0.87: HB VAL 88 + H LEU 89 OK 51 100 - 51 - 4.5=38, 3.9/401=8...(4) HB VAL 88 + H LEU 389 OK 32 100 - 32 - 3.9/401=7, 3160/4.7=5...(9) HB2 LEU 87 + H LEU 389 OK 26 100 - 26 - 4.2/401=6, 3107/4.7=5...(8) HB2 LEU 87 + H LEU 89 OK 23 100 - 23 - 4.2/401=7, 3.9/366=4...(7) QG GLU 99 + H GLN 401 OK 13 75 - 17 - 4.3/453=3, 3.4/2032=3...(6) QG GLU 99 + H GLN 101 OK 13 75 - 17 - 3450/4.5=4, 4.3/453=3...(5) HB VAL 88 + H GLN 401 OK 10 88 - 12 - 1613/4.1=2, 2.1/1138=2...(4) HB VAL 88 - H GLN 101 poor 10 88 - 11 - 1613/4.3=2, 2.1/1138=2...(4) HB2 PRO 126 - H LEU 389 lone 7 97 - 7 - 360/4.2=1, 356/3.6=1 HB2 PRO 126 - H LEU 89 lone 7 97 - 7 - 360/4.1=2, 356/3.6=1 HB2 LEU 87 - H GLN 401 lone 4 87 - 5 - HB2 LEU 87 - H GLN 101 lone 4 87 - 5 - QG GLU 125 - H GLN 401 lone 4 68 - 6 - QG GLU 125 - H GLN 101 lone 4 68 - 6 - QG GLU 99 - H LEU 389 lone 4 92 - 4 - QG GLU 99 - H LEU 89 lone 4 92 - 4 - HG2 GLU 41 - H GLN 401 lone 4 85 - 4 - 3457/4.2=1, 1613/4.1=1 HG2 GLU 41 - H GLN 101 lone 4 85 - 4 - 1613/4.3=1, 3457/4.5=1 HB2 PRO 126 - H GLN 401 lone 3 81 - 3 - HB2 PRO 126 - H GLN 101 lone 2 81 - 3 - HG2 GLU 41 - H LEU 389 lone 1 99 - 2 - HG2 GLU 41 - H LEU 89 lone 1 99 - 1 - QG GLU 125 - H LEU 89 lone 1 85 - 1 - QG GLU 125 - H LEU 389 lone 1 85 - 1 - QB GLN 107 - H LEU 89 lone 1 73 - 1 - QB GLN 107 - H LEU 389 lone 1 73 - 1 - QB GLN 107 - H GLN 401 lone 1 58 - 1 - QB GLN 107 - H GLN 101 lone 1 58 - 1 - Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 3 out of 20 assignments used, quality = 0.93: HB3 LEU 89 + H LEU 89 OK 79 99 - 80 - 4.0=68, 3.1/3196=6...(11) HB3 LEU 89 + H LEU 389 OK 57 99 - 57 - 3188=6, 1.8/3189=6...(22) HB3 LEU 65 + H LEU 389 OK 24 97 - 25 - 3.1/1132=4, 175/2.9=2...(11) HB3 LEU 65 - H LEU 89 OK 24 97 - 24 - 3.1/1132=4, 175/3.0=2...(10) HB3 LEU 86 - H LEU 389 OK 22 100 - 22 - 4.3/366=5, 2.9/3088=4...(7) HB3 LEU 86 - H LEU 89 OK 21 100 - 21 - 4.3/366=4, 2.9/3088=4...(7) HB3 LEU 62 - H LEU 389 OK 18 71 - 26 - 3.1/1133=4, 8197/4.2=4...(11) HB3 LEU 62 - H LEU 89 OK 16 71 - 23 - 3.1/1133=3, 8197/4.1=2...(8) HB3 LEU 65 - H GLN 401 lone 5 82 - 6 - 3.1/1132=2, 2364/4.1=1 HB3 LEU 65 - H GLN 101 lone 5 82 - 6 - 3.1/1132=2, 2364/4.3=1 HB3 LEU 89 - H GLN 401 lone 3 86 - 4 - HB3 LEU 86 - H GLN 401 lone 3 87 - 4 - HB3 LEU 86 - H GLN 101 lone 3 87 - 4 - HB3 LEU 89 - H GLN 101 lone 3 86 - 4 - ?HB3 LEU 73 - H LEU 389 lone 3 84 - 3 - ?HB3 LEU 73 - H LEU 89 lone 2 84 - 3 - HB3 LEU 62 - H GLN 101 lone 2 56 - 3 - HB3 LEU 62 - H GLN 401 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 = 0.68: QD1 LEU 65 + H LEU 389 OK 26 93 - 28 - 1147/4.6=3, 8287/2.9=3...(9) QD1 LEU 65 + H LEU 89 OK 25 93 - 27 - 1147/4.6=3, 8287/3.0=3...(9) QD1 LEU 65 + H GLN 401 OK 14 77 - 19 - 8291/4.6=5, 8288/3.6=3...(5) QD1 LEU 65 + H GLN 101 OK 14 77 - 18 - 8291/4.7=5, 8288/3.6=3...(5) QD1 LEU 87 + H LEU 389 OK 12 63 - 20 - 3098/4.7=5, 4.7/366=5...(6) QD1 LEU 87 + H LEU 89 OK 11 63 - 18 - 3098/4.7=4, 4.7/366=4...(5) ?HB3 LEU 73 - H LEU 389 lone 8 97 - 8 - 1147/4.6=2 ?HB3 LEU 73 - H LEU 89 lone 7 97 - 8 - 1147/4.6=2 HG LEU 73 - H LEU 389 lone 7 73 - 10 - 2.1/1133=2, ~3177=2, 1147/4.6=2 QD1 LEU 84 - H LEU 389 poor 7 63 - 12 - 8318/2.9=2 QD1 LEU 84 - H LEU 89 poor 7 63 - 12 - 8318/3.0=2 HG LEU 73 - H LEU 89 lone 7 73 - 10 - 2.1/1133=2, ~3177=2, 1147/4.6=1 HG LEU 73 - H GLN 401 lone 4 58 - 6 - 3.0/1140=2, ~3500=1 HG LEU 73 - H GLN 101 lone 4 58 - 6 - 3.0/1140=2, ~3500=1 QD1 LEU 84 - H GLN 401 lone 2 49 - 4 - QD1 LEU 84 - H GLN 101 lone 2 49 - 3 - ?HB3 LEU 73 - H GLN 401 lone 2 81 - 2 - ?HB3 LEU 73 - H GLN 101 lone 2 81 - 2 - QD1 LEU 87 - H GLN 401 lone 2 49 - 3 - QD1 LEU 87 - H GLN 101 lone 2 49 - 3 - Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.10 A): 4 out of 16 assignments used, quality = 0.97: QD2 LEU 62 + H LEU 389 OK 77 100 - 78 - 8207/4.2=40, 3148/4.2=14...(15) QD2 LEU 62 + H LEU 89 OK 60 100 - 60 - 3148/4.1=8, 3177/3.0=8...(16) QD1 LEU 73 + H LEU 389 OK 39 100 - 38 - 1124/4.7=5, 3148/4.2=5...(11) QD1 LEU 73 + H LEU 89 OK 38 100 - 38 - 1124/4.7=5, 3148/4.1=5...(10) QD2 LEU 62 - H GLN 101 OK 15 86 - 18 - 2310/4.5=3, 2262/4.3=3...(4) QD2 LEU 62 - H GLN 401 OK 15 86 - 18 - 2262/4.1=3, 2310/4.7=2...(4) QD1 LEU 73 - H GLN 401 OK 13 88 - 15 - 3.1/1140=3, ~3500=3...(5) QD1 LEU 73 - H GLN 101 OK 12 88 - 14 - 3.1/1140=3, ~3500=3...(5) HB3 ARG 44 - H LEU 389 OK 11 93 - 11 - 3141/3.6=2, 3148/4.2=2...(5) HB3 ARG 44 - H LEU 89 OK 10 93 - 11 - 3141/3.6=2, 3148/4.1=2...(5) HB3 ARG 44 - H GLN 401 lone 2 77 - 3 - HB3 ARG 44 - H GLN 101 lone 2 77 - 3 - ?HB3 LEU 73 - H LEU 389 lone 1 39 - 1 - ?HB3 LEU 73 - H LEU 89 lone 1 39 - 1 - ?HB3 LEU 73 - H GLN 101 lone 0 30 - 1 - ?HB3 LEU 73 - H GLN 401 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 = 0.96: HB2 GLN 101 + H GLN 101 OK 63 99 - 63 - 4.0=42, 1.8/3531=7...(13) HG3 GLN 101 + H GLN 101 OK 54 97 - 56 - 4.9=22, 4089/3.0=9...(12) HB2 GLN 101 + H GLN 401 OK 52 99 - 53 - 3.0/471=7, 435/3.0=7...(20) HG3 GLN 101 + H GLN 401 OK 51 97 - 53 - 4089/3.0=8, 1.8/4109=5...(21) QB GLU 99 - H GLN 101 OK 16 87 - 18 - 3453/4.5=5, 3.3/453=4...(4) QB GLU 99 - H GLN 401 OK 15 87 - 18 - 3.3/453=4, 2.5/2032=4...(5) HB3 PRO 58 - H LEU 389 poor 8 81 - 10 - 2139/4.2=1, 8256/4.5=1 HB3 PRO 58 - H LEU 89 lone 8 81 - 10 - 2139/4.1=2, 8256/4.5=1 HB2 GLN 101 - H LEU 389 lone 7 85 - 8 - 3.0/471=1 HB2 GLN 101 - H LEU 89 lone 7 85 - 8 - 3.0/471=1 HB2 GLU 125 - H GLN 401 lone 6 100 - 6 - 435/3.0=1 HG3 GLN 101 - H LEU 389 lone 6 81 - 8 - HB2 GLU 125 - H GLN 101 lone 6 100 - 6 - HG3 GLN 101 - H LEU 89 lone 6 81 - 7 - HB3 PRO 58 - H GLN 401 lone 6 97 - 6 - HB3 PRO 58 - H GLN 101 lone 6 97 - 6 - HB2 GLU 41 - H GLN 401 lone 4 96 - 4 - HB2 GLU 41 - H GLN 101 lone 4 96 - 4 - HB3 PRO 97 - H GLN 401 lone 3 60 - 5 - 3456/4.2=1, 1612/4.1=1 HB3 PRO 97 - H GLN 101 lone 3 60 - 5 - 3456/4.5=1, 1612/4.3=1 QB GLU 99 - H LEU 389 lone 3 70 - 4 - QB GLU 99 - H LEU 89 lone 3 70 - 4 - HB3 PRO 38 - H LEU 389 lone 2 74 - 3 - HB3 PRO 38 - H LEU 89 lone 2 74 - 3 - QG PRO 126 - H LEU 389 lone 2 87 - 2 - QG PRO 126 - H LEU 89 lone 2 87 - 2 - QG PRO 38 - H LEU 389 lone 2 70 - 2 - QG PRO 38 - H LEU 89 lone 2 70 - 2 - HG LEU 68 - H LEU 389 lone 2 58 - 3 - HG LEU 68 - H LEU 89 lone 1 58 - 3 - QG PRO 126 - H GLN 401 lone 1 100 - 1 - QG PRO 126 - H GLN 101 lone 1 100 - 1 - HG LEU 68 - H GLN 401 lone 1 73 - 2 - HG LEU 68 - H GLN 101 lone 1 73 - 2 - HB2 GLU 41 - H LEU 389 lone 1 80 - 1 - HB2 GLU 41 - H LEU 89 lone 1 80 - 1 - HB2 GLU 125 - H LEU 89 lone 1 86 - 1 - HB2 GLU 125 - H LEU 389 lone 1 86 - 1 - QG PRO 38 - H GLN 401 lone 1 87 - 1 - QG PRO 38 - H GLN 101 lone 1 87 - 1 - QB PRO 75 - H GLN 401 lone 1 71 - 1 - QB PRO 75 - H GLN 101 lone 1 71 - 1 - HB3 PRO 38 - H GLN 401 lone 1 90 - 1 - HB3 PRO 38 - H GLN 101 lone 1 90 - 1 - QB PRO 75 - H LEU 89 lone 0 56 - 1 - QB PRO 75 - H LEU 389 lone 0 56 - 1 - HB3 PRO 97 - H LEU 89 lone 0 46 - 1 - HB3 PRO 97 - H LEU 389 lone 0 46 - 1 - Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.11 A): 6 out of 60 assignments used, quality = 0.85: HB3 GLN 101 + H GLN 101 OK 48 71 - 68 - 4.0=48, 1.8/4074=8...(13) HB3 GLN 101 + H GLN 401 OK 37 71 - 52 - 3.0/471=8, 3516/3.0=5...(20) HB3 PRO 98 + H GLN 401 OK 19 95 - 20 - 2.3/3438=6, 3.9/453=4...(6) HB3 PRO 98 + H GLN 101 OK 18 95 - 19 - 2.3/3438=5, 3.9/453=4...(6) HB VAL 104 + H GLN 401 OK 16 97 - 16 - 3598/3.0=4, ~3597=4...(5) HB VAL 104 + H GLN 101 OK 16 97 - 16 - ~3597=4, 3598/3.0=4...(5) HB2 ARG 103 - H GLN 401 lone 8 83 - 10 - 3.8/231=2, 3568/4.7=1...(6) HB2 ARG 103 - H GLN 101 lone 7 83 - 9 - 3.8/231=2, 3568/4.5=1...(6) HB2 LEU 65 - H LEU 389 poor 6 46 - 13 - 3.1/1132=2, 1.8/1131=2...(4) HB2 LEU 65 - H LEU 89 poor 6 46 - 13 - 3.1/1132=2, 1.8/1131=2...(4) HB3 GLN 101 - H LEU 389 lone 4 56 - 8 - 3.0/471=1 HB3 PRO 126 - H LEU 389 lone 4 86 - 5 - 4078/3.6=2 HB3 GLN 101 - H LEU 89 lone 4 56 - 7 - 3.0/471=1 HB3 PRO 126 - H LEU 89 lone 4 86 - 5 - 4078/3.6=2 QB ARG 123 - H GLN 401 lone 4 100 - 4 - 4039/4.1=1 QB ARG 123 - H GLN 101 lone 4 100 - 4 - 4039/4.3=1 HB3 PRO 98 - H LEU 389 lone 3 78 - 3 - 2.3/3438=1 HB3 PRO 98 - H LEU 89 lone 3 78 - 3 - HB2 LEU 65 - H GLN 401 lone 2 60 - 4 - 3.1/1132=1 HB3 PRO 126 - H GLN 401 lone 2 99 - 2 - HB2 LEU 65 - H GLN 101 lone 2 60 - 4 - 3.1/1132=1 HB3 PRO 126 - H GLN 101 lone 2 99 - 2 - QB ARG 70 - H LEU 389 lone 2 87 - 2 - HB2 PRO 109 - H LEU 389 lone 2 75 - 2 - HB2 PRO 109 - H LEU 89 lone 2 75 - 2 - QB ARG 70 - H LEU 89 lone 2 87 - 2 - HB2 PRO 109 - H GLN 401 lone 2 92 - 2 - HB2 PRO 109 - H GLN 101 lone 1 92 - 2 - HG LEU 93 - H GLN 401 lone 1 81 - 2 - HB VAL 104 - H LEU 89 lone 1 82 - 2 - HB VAL 104 - H LEU 389 lone 1 82 - 2 - HG LEU 93 - H GLN 101 lone 1 81 - 2 - HB2 ARG 103 - H LEU 389 lone 1 66 - 2 - QB ARG 70 - H GLN 401 lone 1 100 - 1 - QG PRO 75 - H GLN 401 lone 1 97 - 1 - HB2 ARG 103 - H LEU 89 lone 1 66 - 2 - QB ARG 70 - H GLN 101 lone 1 100 - 1 - QG PRO 75 - H GLN 101 lone 1 97 - 1 - QB GLU 76 - H GLN 401 lone 1 92 - 1 - QB GLU 76 - H GLN 101 lone 1 92 - 1 - HG LEU 93 - H LEU 389 lone 1 64 - 1 - HG LEU 93 - H LEU 89 lone 1 64 - 1 - QB GLU 76 - H LEU 389 lone 1 75 - 1 - QB GLU 76 - H LEU 89 lone 1 75 - 1 - QB ARG 123 - H LEU 89 lone 1 87 - 1 - QB ARG 123 - H LEU 389 lone 1 87 - 1 - QG PRO 75 - H LEU 89 lone 1 81 - 1 - QG PRO 75 - H LEU 389 lone 1 81 - 1 - QB GLN 82 - H LEU 389 lone 1 60 - 1 - QB GLN 82 - H LEU 89 lone 1 60 - 1 - HB2 GLU 53 - H GLN 401 lone 0 100 - 0 - HB2 GLU 53 - H GLN 101 lone 0 100 - 0 - HB2 GLU 53 - H LEU 89 lone 0 87 - 0 - HB2 GLU 53 - H LEU 389 lone 0 87 - 0 - HB3 GLU 60 - H GLN 401 lone 0 60 - 1 - HB3 GLU 60 - H GLN 101 lone 0 60 - 1 - QB GLN 82 - H GLN 401 lone 0 76 - 0 - QB GLN 82 - H GLN 101 lone 0 76 - 0 - HB3 GLU 60 - H LEU 89 lone 0 46 - 0 - HB3 GLU 60 - H LEU 389 lone 0 46 - 0 - Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 8 out of 48 assignments used, quality = 0.92: HB ILE 100 + H GLN 101 OK 61 100 - 61 - 4.5=38, 3.0/474=8...(10) HB ILE 100 + H GLN 401 OK 45 100 - 45 - 3494=7, 426/3.6=6...(13) HG3 PRO 112 + H LEU 89 OK 18 86 - 21 - 3778/4.1=6, 1.8/3811=3...(6) HG3 PRO 112 + H LEU 389 OK 18 86 - 21 - 3778/4.2=6, 1.8/3811=3...(6) HB ILE 100 + H LEU 389 OK 16 87 - 19 - 3494=3, 2.1/1677=3...(9) HB ILE 100 + H LEU 89 OK 16 87 - 19 - 3494=3, 2.1/1677=3...(10) HG LEU 87 + H LEU 389 OK 12 84 - 14 - 3102/4.7=5, 5.3/366=2...(4) HG LEU 87 + H LEU 89 OK 11 84 - 13 - 3102/4.7=4, 5.3/366=2...(4) HG2 ARG 103 - H GLN 401 lone 8 90 - 9 - 3548/3.6=3, 5.0/454=1, 625/4.1=1 HG2 ARG 103 - H GLN 101 lone 7 90 - 8 - 3548/3.6=2, 5.0/454=1 HG3 PRO 112 - H GLN 401 lone 7 100 - 7 - 3777/4.1=1 HG3 PRO 112 - H GLN 101 lone 7 100 - 7 - 3777/4.3=1 HG LEU 84 - H LEU 89 lone 6 87 - 7 - ~8318=1 HG LEU 86 - H LEU 389 lone 6 81 - 7 - 4.3/3088=2, 3.0/1131=1 HG LEU 84 - H LEU 389 lone 6 87 - 6 - ~8318=1 HG LEU 86 - H LEU 89 lone 6 81 - 7 - 4.3/3088=2, 3.0/1131=1 HG2 ARG 123 - H GLN 101 lone 4 100 - 4 - 3548/3.6=1 HG2 ARG 123 - H GLN 401 lone 4 100 - 4 - 3548/3.6=1 HB3 GLU 41 - H GLN 401 lone 3 81 - 3 - HG LEU 87 - H GLN 401 lone 3 99 - 3 - HB3 GLU 41 - H GLN 101 lone 3 81 - 3 - HG LEU 87 - H GLN 101 lone 3 99 - 3 - HG LEU 86 - H GLN 401 lone 2 97 - 2 - HG LEU 86 - H GLN 101 lone 2 97 - 2 - HB3 ARG 74 - H GLN 401 lone 2 85 - 2 - HB3 ARG 74 - H GLN 101 lone 2 85 - 2 - 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 389 lone 2 74 - 2 - HG2 ARG 103 - H LEU 89 lone 2 74 - 2 - HG2 GLN 91 - H LEU 389 lone 1 64 - 1 - HG2 ARG 123 - H LEU 389 lone 1 86 - 1 - HG2 ARG 123 - H LEU 89 lone 1 86 - 1 - HG2 GLN 91 - H LEU 89 lone 1 64 - 1 - HB3 ARG 74 - H LEU 389 lone 1 68 - 1 - HB3 ARG 74 - H LEU 89 lone 1 68 - 1 - HB3 GLU 41 - H LEU 389 lone 1 64 - 1 - HB3 GLU 41 - H LEU 89 lone 1 64 - 1 - HG2 GLN 91 - H GLN 401 lone 0 81 - 1 - HG2 GLN 91 - H GLN 101 lone 0 81 - 1 - HB3 ARG 124 - H GLN 401 lone 0 87 - 0 - HB3 ARG 124 - H GLN 101 lone 0 87 - 0 - HB3 GLU 53 - H GLN 401 lone 0 68 - 0 - HB3 GLU 53 - H GLN 101 lone 0 68 - 0 - HB3 GLU 53 - H LEU 389 lone 0 53 - 0 - HB3 GLU 53 - H LEU 89 lone 0 53 - 0 - HB3 ARG 124 - H LEU 389 lone 0 70 - 0 - HB3 ARG 124 - H LEU 89 lone 0 70 - 0 - Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 5 out of 28 assignments used, quality = 0.94: HG12 ILE 100 + H GLN 401 OK 60 100 - 61 - 3482/3.6=9, 2.1/3489=7...(19) HG12 ILE 100 + H GLN 101 OK 54 100 - 55 - 2.9/3494=9, 3.9/474=9...(14) HB2 LEU 96 + H GLN 401 OK 33 63 - 53 - 3.1/1141=7, 3.1/1140=6...(17) HB2 LEU 96 + H GLN 101 OK 33 63 - 53 - 3.1/1141=7, 3.1/1140=6...(17) HG12 ILE 100 + H LEU 389 OK 23 86 - 27 - 8230/4.2=4, 3493=3...(10) HG12 ILE 100 - H LEU 89 OK 23 86 - 27 - 8230/4.1=4, 3493=3...(10) QG ARG 66 - H LEU 389 OK 11 68 - 16 - 2411/4.2=5, 8198/4.2=3...(4) QG ARG 66 - H LEU 89 OK 11 68 - 16 - 2411/4.1=6, 8198/4.1=3...(4) HB3 LEU 122 - H GLN 401 OK 10 100 - 10 - 423/3.6=1, 429/4.2=1, 1611/4.1=1 HB3 LEU 122 - H GLN 101 lone 10 100 - 10 - 423/3.6=1, 429/4.5=1, 1611/4.3=1 QG ARG 66 - H GLN 401 lone 6 85 - 8 - 2412/4.1=1, 429/4.2=1, 423/3.6=1 QG ARG 66 - H GLN 101 lone 6 85 - 7 - 2412/4.3=1, 423/3.6=1, 429/4.5=1 QG ARG 74 - H GLN 401 lone 6 93 - 6 - 423/3.6=1, 429/4.2=1 QG ARG 74 - H GLN 101 lone 6 93 - 6 - 423/3.6=1 HB2 LEU 96 - H LEU 89 poor 5 49 - 10 - 3.1/1140=2, 3.1/1141=2...(4) HB2 LEU 96 - H LEU 389 poor 5 49 - 10 - 3.1/1140=2, 3.1/1141=2...(4) HB3 LEU 122 - H LEU 389 lone 2 87 - 3 - HB3 LEU 122 - H LEU 89 lone 2 87 - 3 - QG ARG 74 - H LEU 389 lone 2 77 - 3 - QG ARG 74 - H LEU 89 lone 2 77 - 3 - QB ALA 63 - H LEU 389 lone 1 60 - 2 - QB ALA 63 - H LEU 89 lone 1 60 - 2 - QB ALA 63 - H GLN 401 lone 1 76 - 1 - QB ALA 63 - H GLN 101 lone 1 76 - 1 - ?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 76 83 - 92 - 4.1=85, 676/3.6=15...(6) QG2 VAL 88 + H LEU 389 OK 41 83 - 49 - 676/3.6=11, 3161/4.7=10...(9) QG2 VAL 88 + H GLN 401 OK 22 98 - 23 - 1610/4.1=10, 8231/4.2=2...(5) QG2 VAL 88 + H GLN 101 OK 21 98 - 22 - 1610/4.3=9, 8231/4.5=2...(6) ?HB3 LEU 73 - H LEU 389 lone 6 84 - 7 - 357/3.6=2, 3136/4.2=1 ?HB3 LEU 73 - H LEU 89 lone 6 84 - 7 - 357/3.6=2, 3136/4.1=1 QG1 VAL 119 - H GLN 401 lone 5 65 - 8 - 1610/4.1=3, 3949/1141=1 QG1 VAL 119 - H GLN 101 lone 5 65 - 8 - 1610/4.3=3, 3949/1141=1 QG1 VAL 119 - H LEU 389 poor 5 51 - 11 - QG1 VAL 119 - H LEU 89 poor 5 51 - 10 - ?HB3 LEU 73 - H GLN 401 lone 2 99 - 2 - 1610/4.1=1 ?HB3 LEU 73 - H GLN 101 lone 2 99 - 2 - Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 5 out of 48 assignments used, quality = 0.97: QG2 ILE 100 + H GLN 101 OK 66 98 - 68 - 4.3=41, 1617/3.6=10...(15) QG2 ILE 100 + H GLN 401 OK 49 98 - 50 - 1617/3.6=7, 2.1/3494=6...(19) QG1 VAL 88 + H LEU 89 OK 46 74 - 62 - 4.1=48, 2.1/1138=9...(5) QD1 ILE 100 + H GLN 401 OK 45 97 - 46 - 2732/3.6=7, 3489=5...(19) QD1 ILE 100 + H GLN 101 OK 43 97 - 45 - 2732/3.6=8, 3.2/3494=6...(16) QQG VAL 104 - H GLN 401 OK 26 85 - 31 - 3597/3.0=6, ~3526=3...(11) QQG VAL 104 - H GLN 101 OK 26 85 - 31 - 3597/3.0=6, ~3526=3...(11) HB3 LEU 96 - H GLN 401 OK 26 60 - 43 - ~3509=5, 3.1/1141=5...(17) QG1 VAL 88 - H LEU 389 OK 26 74 - 35 - 677/3.6=5, 2.1/1138=5...(10) HB3 LEU 96 - H GLN 101 OK 26 60 - 43 - ~3509=5, 3.1/1141=5...(18) QG2 ILE 100 - H LEU 389 OK 20 83 - 25 - 1610/4.2=6, 1677=3...(10) QG2 ILE 100 - H LEU 89 OK 20 83 - 24 - 1610/4.1=6, 1677=3...(10) QG1 VAL 88 - H GLN 401 OK 13 90 - 15 - 2.1/1138=3, 8206/4.6=1 QG1 VAL 88 - H GLN 101 OK 13 90 - 14 - 2.1/1138=3, 8206/4.7=1 QD1 ILE 100 - H LEU 389 OK 13 81 - 16 - 3.0/1677=2, 2.1/3493=2...(6) QD1 ILE 100 - H LEU 89 OK 12 81 - 15 - 3.0/1677=2, 2.1/3493=2...(6) QD2 LEU 86 - H LEU 389 poor 10 87 - 11 - 4.0/3088=2, 3051/3.9=1 QD2 LEU 86 - H LEU 89 poor 9 87 - 11 - 4.0/3088=2, 3051/4.0=1 QG2 VAL 77 - H GLN 401 lone 8 100 - 8 - 2777/5.1=2 QG2 VAL 77 - H GLN 101 lone 7 100 - 7 - 2777/4.9=2 QG1 VAL 77 - H GLN 401 lone 6 96 - 7 - QG1 VAL 77 - H GLN 101 lone 6 96 - 6 - QG1 VAL 77 - H LEU 389 lone 5 80 - 6 - QG1 VAL 77 - H LEU 89 lone 5 80 - 6 - QD1 LEU 122 - H GLN 401 lone 5 78 - 6 - 4005/3.6=1 QD1 LEU 122 - H GLN 101 lone 5 78 - 6 - 4005/3.6=1 QG2 VAL 77 - H LEU 389 lone 5 86 - 5 - 2777/4.5=1 QG2 VAL 77 - H LEU 89 lone 4 86 - 5 - 2777/4.5=1 HB3 LEU 96 - H LEU 389 lone 4 46 - 9 - 3.1/1140=1, 3.1/1141=1 HB3 LEU 96 - H LEU 89 lone 4 46 - 9 - 3.1/1140=1, 3.1/1141=1 QD2 LEU 86 - H GLN 401 lone 3 100 - 3 - QD2 LEU 86 - H GLN 101 lone 3 100 - 3 - QD2 LEU 122 - H GLN 401 lone 3 76 - 4 - QD2 LEU 122 - H GLN 101 lone 3 76 - 4 - ?HB3 LEU 73 - H GLN 401 lone 3 100 - 3 - ?HB3 LEU 73 - H GLN 101 lone 3 100 - 3 - QQG VAL 104 - H LEU 389 lone 2 68 - 4 - QQG VAL 104 - H LEU 89 lone 2 68 - 4 - QD2 LEU 118 - H LEU 389 lone 2 58 - 3 - QD2 LEU 118 - H LEU 89 lone 2 58 - 3 - ?HB3 LEU 73 - H LEU 389 lone 2 86 - 2 - ?HB3 LEU 73 - H LEU 89 lone 2 86 - 2 - QD2 LEU 118 - H GLN 401 lone 2 73 - 2 - QD2 LEU 118 - H GLN 101 lone 2 73 - 2 - QD1 LEU 122 - H LEU 389 lone 1 62 - 1 - QD1 LEU 122 - H LEU 89 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 86 100 - 86 - 3331/3.0=19, 1609/4.1=14...(29) QD1 LEU 96 + H GLN 101 OK 86 100 - 86 - 3331/3.0=19, 1609/4.3=14...(29) ?HB3 LEU 73 - H GLN 401 OK 35 76 - 46 - 3500/3.0=6, 1212/4.6=5...(12) ?HB3 LEU 73 - H GLN 101 OK 33 76 - 43 - 3500/3.0=6, 3513/4.0=4...(12) QD1 LEU 96 - H LEU 89 OK 28 87 - 32 - 8193/4.1=9, 3319/4.1=4...(7) QD1 LEU 96 - H LEU 389 OK 28 87 - 32 - 8193/4.2=9, 3319/4.2=4...(7) ?HB3 LEU 73 - H LEU 89 lone 6 60 - 9 - 8193/4.1=2 ?HB3 LEU 73 - H LEU 389 lone 5 60 - 9 - 8193/4.2=2 Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 96 + H GLN 401 OK 83 92 - 90 - 3465/4.1=19, 3502/3.0=16...(34) QD2 LEU 96 + H GLN 101 OK 82 92 - 90 - 3465/4.3=19, 3502/3.0=16...(34) QD2 LEU 96 - H LEU 89 OK 24 75 - 32 - 1744/4.1=5, 2.1/1140=4...(10) QD2 LEU 96 - H LEU 389 OK 24 75 - 32 - 1744/4.2=5, 2.1/1140=4...(10) Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 6 assignments used, low quality = 0.00: HA CYS 69 - H GLU 390 lone 7 68 - 10 - 1386/3.6=4, 2556/4.4=2 HA CYS 69 - H GLU 90 lone 6 68 - 9 - 1386/3.6=4, 2556/4.8=1 HD3 ARG 70 - H GLU 390 lone 5 78 - 7 - 3.0/1145=2, 2567/4.4=2 HD3 ARG 108 - H GLU 390 lone 4 100 - 4 - 3.9/1145=1, 1386/3.6=1 HD3 ARG 70 - H GLU 90 lone 4 78 - 6 - 3.0/1145=2, 2567/4.8=1 HD3 ARG 108 - H GLU 90 lone 4 100 - 4 - 3.9/1145=1, 1386/3.6=1 Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 2 out of 14 assignments used, quality = 0.92: QB GLU 90 + H GLU 90 OK 86 100 - 86 - 3.4=84, 3.9/403=9, 4.7/1861=1 QB GLU 90 + H GLU 390 OK 44 100 - 44 - 3206=8, 2.5/409=7...(15) HG3 GLN 64 - H GLU 390 lone 8 98 - 8 - 3.0/1144=1, 372/3.0=1 HG3 GLN 64 - H GLU 90 lone 8 98 - 8 - 3.0/1144=1, 372/3.0=1 HG3 GLN 59 - H GLU 390 lone 4 73 - 5 - 3.8/2216=2 HG2 GLU 113 - H GLU 390 lone 4 99 - 4 - HG3 GLN 59 - H GLU 90 lone 4 73 - 5 - 3.8/2216=1 HG2 GLU 113 - H GLU 90 lone 4 99 - 4 - HG2 GLN 59 - H GLU 390 lone 3 60 - 5 - 3.8/2216=2 HG2 GLN 59 - H GLU 90 lone 3 60 - 5 - 3.8/2216=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 0 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 = 0.83: HB2 LEU 89 + H GLU 90 OK 63 100 - 63 - 4.3=52, 1.8/1146=8...(4) HB2 LEU 89 + H GLU 390 OK 42 100 - 42 - 3.0/1145=9, 1.8/1146=5...(11) HB2 GLN 64 + H GLU 390 OK 11 92 - 12 - 4.3/202=2, 3.0/1143=1...(4) HB2 GLN 64 + H GLU 90 OK 11 92 - 12 - 4.3/202=2, 3.0/1143=1...(4) HB2 PRO 38 - H GLU 390 lone 5 100 - 5 - 8/3.6=1 HB VAL 119 - H GLU 390 lone 5 100 - 5 - 3960/3.6=1 HB2 PRO 38 - H GLU 90 lone 4 100 - 4 - HB VAL 119 - H GLU 90 lone 4 100 - 4 - 3960/3.6=1 HG2 PRO 58 - H GLU 390 lone 4 99 - 4 - HG3 GLU 67 - H GLU 390 lone 4 93 - 4 - HG2 PRO 58 - H GLU 90 lone 4 99 - 4 - HG3 GLU 67 - H GLU 90 lone 3 93 - 4 - HG3 GLU 114 - H GLU 390 lone 2 100 - 2 - HG3 GLU 85 - H GLU 390 lone 2 98 - 2 - HG3 GLU 114 - H GLU 90 lone 2 100 - 2 - HG3 GLU 85 - H GLU 90 lone 2 98 - 2 - HG2 PRO 40 - H GLU 390 lone 1 100 - 1 - HG2 PRO 97 - H GLU 390 lone 1 90 - 2 - HG3 GLU 76 - H GLU 390 lone 1 90 - 2 - HG2 PRO 97 - H GLU 90 lone 1 90 - 1 - HG3 GLU 76 - H GLU 90 lone 1 90 - 1 - HG2 PRO 40 - H GLU 90 lone 1 100 - 1 - QG GLU 54 - H GLU 390 lone 1 100 - 1 - QG GLU 54 - H GLU 90 lone 1 100 - 1 - Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 2 out of 16 assignments used, quality = 0.67: HG LEU 89 + H GLU 390 OK 47 97 - 49 - 3.0/1144=8, 3186=6...(14) HG LEU 89 + H GLU 90 OK 37 97 - 38 - 3.0/1144=12, 3.0/1146=9...(7) HG2 ARG 70 - H GLU 390 lone 6 76 - 8 - 3.0/1142=3, 2574/4.4=1 HG2 ARG 70 - H GLU 90 lone 5 76 - 7 - 3.0/1142=3 HB3 ARG 108 - H GLU 390 lone 4 96 - 4 - 3.9/1142=2 QD LYS 80 - H GLU 390 lone 4 83 - 5 - HB3 ARG 108 - H GLU 90 lone 4 96 - 4 - 3.9/1142=2 QD LYS 80 - H GLU 90 lone 4 83 - 4 - HG3 ARG 103 - H GLU 390 lone 4 78 - 4 - 3.9/408=2 HG3 ARG 103 - H GLU 90 lone 3 78 - 4 - 3.9/408=2 HG3 PRO 109 - H GLU 390 lone 1 65 - 1 - HB2 ARG 78 - H GLU 390 lone 1 85 - 1 - HG3 PRO 109 - H GLU 90 lone 1 65 - 1 - 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 = 0.96: HB3 LEU 89 + H GLU 90 OK 87 99 - 87 - 4.3=79, 1.8/1144=16...(5) HB3 LEU 89 + H GLU 390 OK 54 99 - 55 - 3.0/1145=12, 1.8/1144=10...(12) HB3 LEU 65 + H GLU 390 OK 32 97 - 33 - 3.1/1147=7, 3.0/1148=6...(11) HB3 LEU 65 - H GLU 90 OK 30 97 - 31 - 3.1/1147=6, 3.0/1148=6...(10) HB3 LEU 62 - H GLU 390 OK 26 71 - 36 - 2296=4, 3.0/411=4...(12) HB3 LEU 62 - H GLU 90 OK 24 71 - 34 - 2296=4, 3.0/411=4...(12) HB3 LEU 86 - H GLU 390 OK 20 100 - 20 - 2.9/408=7, 866/3.6=2...(7) HB3 LEU 86 - H GLU 90 OK 18 100 - 18 - 2.9/408=7, 3172/4.3=2...(6) ?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): 0 out of 8 assignments used, low quality = 0.31: QD1 LEU 65 - H GLU 390 OK 17 63 - 28 - 2.1/1148=7, 2.1/2406=3...(9) QD1 LEU 65 - H GLU 90 OK 17 63 - 27 - 2.1/1148=7, 2.1/2406=3...(9) HG LEU 73 - H GLU 390 lone 8 97 - 8 - 3.0/1148=2 HG LEU 73 - H GLU 90 lone 7 97 - 8 - 3.0/1148=2 QD2 LEU 93 - H GLU 390 lone 7 90 - 8 - 2.1/1148=3 QD2 LEU 93 - H GLU 90 lone 7 90 - 8 - 2.1/1148=3 ?HB3 LEU 73 - H GLU 390 lone 6 97 - 6 - 1132/4.6=1 ?HB3 LEU 73 - H GLU 90 lone 5 97 - 6 - 1132/4.6=1 Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 0 out of 10 assignments used, low quality = 0.34: HG LEU 65 - H GLU 390 OK 19 68 - 28 - 2.1/1147=9, 2.1/2406=5...(8) HG LEU 65 - H GLU 90 OK 18 68 - 27 - 2.1/1147=9, 2.1/2406=4...(8) QD1 LEU 93 - H GLU 390 lone 8 89 - 9 - 2.1/1147=4, 4.0/1866=1 QD1 LEU 93 - H GLU 90 lone 7 89 - 8 - 2.1/1147=4, 4.0/1866=1 ?HB3 LEU 73 - H GLU 390 lone 6 100 - 6 - 1933/4.4=1 ?HB3 LEU 73 - H GLU 90 lone 5 100 - 5 - 1933/4.8=1 QD2 LEU 68 - H GLU 390 lone 5 89 - 6 - 4.5/404=1 QD2 LEU 68 - H GLU 90 lone 5 89 - 5 - 4.5/404=1 QD1 LEU 118 - H GLU 390 lone 4 83 - 5 - 3.8/408=2 QD1 LEU 118 - H GLU 90 lone 4 83 - 5 - 3.8/408=2 Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 6 out of 12 assignments used, quality = 0.85: QD PHE 92 + H GLN 391 OK 48 100 - 48 - 2.5/1158=15, 4.5/413=13...(10) QD PHE 92 + H GLN 91 OK 46 100 - 46 - 4.5/413=19, 2.5/1158=14...(9) HZ PHE 92 + H GLN 391 OK 15 73 - 21 - 5.8/1158=8, 8.2/413=4...(5) HZ PHE 92 + H GLN 91 OK 15 73 - 21 - 5.8/1158=7, 8.2/413=6...(4) HE22 GLN 59 + H GLN 391 OK 13 100 - 13 - ~1860=2, 867/2.9=2...(5) HE22 GLN 59 + H GLN 91 OK 13 100 - 13 - ~1860=2, 867/3.0=2...(4) H LEU 96 - H GLN 391 lone 7 85 - 9 - 4.6/3351=2, 424/4.6=1 H LEU 96 - H GLN 91 lone 7 85 - 8 - 4.6/3351=2, 424/4.6=1 H PHE 50 - H GLN 391 lone 5 81 - 6 - 776/4.7=1, 424/4.6=1, 779/1153=1 H PHE 50 - H GLN 91 lone 4 81 - 5 - 776/5.1=1, 424/4.6=1, 779/1153=1 HE22 GLN 107 - H GLN 391 lone 2 90 - 2 - HE22 GLN 107 - H GLN 91 lone 2 90 - 2 - Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 4 out of 6 assignments used, quality = 0.68: HZ PHE 47 + H GLN 391 OK 35 87 - 40 - 85=16, 288/3.4=6...(11) HZ PHE 47 + H GLN 91 OK 34 87 - 40 - 85=16, 288/3.1=6...(11) H LEU 86 + H GLN 391 OK 13 99 - 13 - 3.0/1152=6, 381/2.9=2 H LEU 86 + H GLN 91 OK 13 99 - 13 - 3.0/1152=6, 381/3.0=2 HD1 TRP 72 - H GLN 391 poor 10 81 - 12 - 104=9, 53/3.6=1 HD1 TRP 72 - H GLN 91 poor 10 81 - 12 - 104=9, 53/3.6=1 Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 2 out of 26 assignments used, quality = 0.97: HA GLN 91 + H GLN 91 OK 95 95 - 100 - 3.0=100 HA GLN 91 + H GLN 391 OK 44 95 - 47 - 3.6/413=9, 1862=8...(14) HA PHE 92 - H GLN 391 OK 32 97 - 33 - 3.0/413=11, 3.0/1158=8...(6) HA PHE 92 - H GLN 91 OK 32 97 - 32 - 3.0/413=16, 3.0/1158=8...(5) HA PRO 112 - H GLN 391 lone 6 100 - 6 - HA PRO 112 - H GLN 91 lone 6 100 - 6 - HA GLN 59 - H GLN 391 lone 4 65 - 6 - HA GLN 59 - H GLN 91 lone 4 65 - 6 - QA GLY 121 - H GLN 391 lone 2 99 - 2 - HD2 PRO 75 - H GLN 391 lone 2 89 - 3 - 3.6/2715=1 QA GLY 121 - H GLN 91 lone 2 99 - 2 - HD2 PRO 75 - H GLN 91 lone 2 89 - 3 - 3.6/2715=1 HA GLN 105 - H GLN 391 lone 2 98 - 2 - HA GLN 71 - H GLN 391 lone 2 100 - 2 - HA GLN 105 - H GLN 91 lone 2 98 - 2 - HA ARG 46 - H GLN 391 lone 2 100 - 2 - HA GLN 71 - H GLN 91 lone 2 100 - 1 - HA ARG 46 - H GLN 91 lone 1 100 - 1 - HB3 SER 111 - H GLN 391 lone 1 97 - 1 - HA ILE 100 - H GLN 391 lone 1 63 - 2 - HB3 SER 111 - H GLN 91 lone 1 97 - 1 - HA ILE 100 - H GLN 91 lone 1 63 - 2 - QA GLY 127 - H GLN 391 lone 1 92 - 1 - QA GLY 127 - H GLN 91 lone 1 92 - 1 - HB3 SER 79 - H GLN 391 lone 1 93 - 1 - HB3 SER 79 - H GLN 91 lone 1 93 - 1 - Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 18 assignments used, low quality = 0.21: HA LEU 86 - H GLN 391 OK 11 93 - 12 - 3087/4.6=4, 3.0/1150=4...(4) HA LEU 86 - H GLN 91 OK 11 93 - 12 - 3087/4.6=4, 3.0/1150=4...(4) HA LEU 118 - H GLN 391 lone 8 96 - 8 - 3.0/531=2, 3.8/1159=1...(4) HA LEU 118 - H GLN 91 lone 8 96 - 8 - 3.0/531=2, 3.8/1159=1, 1857=1 HA ARG 103 - H GLN 391 lone 3 78 - 3 - 3.9/1156=1 HA ARG 103 - H GLN 91 lone 3 78 - 3 - 3.9/1156=1 HA GLU 67 - H GLN 91 lone 1 99 - 1 - HA GLU 67 - H GLN 391 lone 1 99 - 1 - HA GLU 60 - H GLN 91 lone 1 85 - 1 - HA GLU 60 - H GLN 391 lone 1 85 - 1 - HA2 GLY 57 - H GLN 391 lone 1 100 - 1 - HA2 GLY 57 - H GLN 91 lone 1 100 - 1 - HA GLU 76 - H GLN 391 lone 1 97 - 1 - HA GLU 76 - H GLN 91 lone 1 97 - 1 - HA3 GLY 39 - H GLN 391 lone 1 99 - 1 - HA3 GLY 39 - H GLN 91 lone 1 99 - 1 - HA GLU 53 - H GLN 91 lone 0 60 - 1 - HA GLU 53 - H GLN 391 lone 0 60 - 1 - Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 4 out of 6 assignments used, quality = 0.85: QD2 LEU 65 + H GLN 391 OK 58 100 - 58 - 2409/4.6=11, 3216/4.7=10...(16) QD2 LEU 65 + H GLN 91 OK 54 100 - 54 - 2409/4.6=11, 3217/3.1=10...(14) HG2 ARG 44 + H GLN 391 OK 14 98 - 14 - 3217/3.4=3, 3214/4.7=3...(4) HG2 ARG 44 + H GLN 91 OK 11 98 - 11 - 3217/3.1=2, 1171/4.6=2...(4) ?HB3 LEU 73 - H GLN 391 poor 9 83 - 10 - 3214/4.7=2, 3216/4.7=2...(4) ?HB3 LEU 73 - H GLN 91 lone 6 83 - 7 - 3217/3.1=2, 3214/5.1=1...(4) Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 10 out of 12 assignments used, quality = 0.92: QD1 LEU 65 + H GLN 391 OK 45 99 - 45 - 2.1/1153=11, 2401/4.6=10...(10) QD1 LEU 65 + H GLN 91 OK 42 99 - 43 - 2.1/1153=10, 2401/4.6=10...(10) QD2 LEU 89 + H GLN 91 OK 24 98 - 24 - 4.8/403=10, 2.1/1156=7...(5) QD2 LEU 89 + H GLN 391 OK 20 98 - 20 - 2.1/1156=8, 4.8/403=5...(5) ?HB3 LEU 73 + H GLN 391 OK 17 96 - 18 - 1170/4.6=3, 3219/2.9=3...(5) QD1 LEU 84 + H GLN 391 OK 14 99 - 14 - 2.3/1156=3, 8318/2.9=3...(5) ?HB3 LEU 73 + H GLN 91 OK 14 96 - 15 - 3219/3.0=3, 1170/4.6=3...(5) QD1 LEU 84 + H GLN 91 OK 13 99 - 14 - 2.3/1156=3, 8318/3.0=3 QD1 LEU 87 + H GLN 391 OK 12 99 - 12 - 3219/2.9=1, 3218/3.4=1 QD1 LEU 87 + H GLN 91 OK 11 99 - 11 - 3219/3.0=1, 3218/3.1=1 QD2 LEU 45 - H GLN 391 lone 3 89 - 3 - QD2 LEU 45 - H GLN 91 lone 3 89 - 3 - Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.21 A): 4 out of 8 assignments used, quality = 0.87: HG3 GLN 91 + H GLN 391 OK 58 95 - 61 - 3211/3.4=10, 3209/4.7=8...(18) HG3 GLN 91 + H GLN 91 OK 56 95 - 59 - 5.1=57, 3216/1153=1...(4) HB3 LEU 62 + H GLN 91 OK 16 78 - 21 - 1.8/1156=5, 3.1/2312=4...(5) HB3 LEU 62 + H GLN 391 OK 16 78 - 21 - 1.8/1156=5, 3.1/2312=4...(5) QG2 THR 56 - H GLN 391 lone 3 98 - 3 - QG2 THR 56 - H GLN 91 lone 3 98 - 3 - ?HB3 LEU 73 - H GLN 391 lone 2 89 - 2 - ?HB3 LEU 73 - H GLN 91 lone 2 89 - 2 - Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 24 assignments used, low quality = 0.25: HG LEU 89 - H GLN 391 OK 14 100 - 14 - 1145/4.6=5, 1167/4.6=3 HG LEU 89 - H GLN 91 OK 13 100 - 13 - 1145/4.6=4, 1167/4.6=3 HB2 LEU 62 - H GLN 91 poor 9 73 - 12 - 3.1/2312=3, 1.8/1155=2 HB2 LEU 62 - H GLN 391 poor 9 73 - 12 - 1.8/1155=2, 3.1/2312=2...(4) QB LEU 84 - H GLN 391 lone 5 65 - 7 - 2.3/1154=2 QB LEU 84 - H GLN 91 lone 5 65 - 7 - 2.3/1154=1 HG3 ARG 103 - H GLN 391 lone 2 92 - 3 - HG3 ARG 103 - H GLN 91 lone 2 92 - 3 - QD LYS 80 - H GLN 391 lone 2 95 - 2 - QD LYS 80 - H GLN 91 lone 2 95 - 2 - HB3 ARG 108 - H GLN 391 lone 2 85 - 2 - HB3 ARG 108 - H GLN 91 lone 2 85 - 2 - HB2 LEU 45 - H GLN 391 lone 2 65 - 2 - HB2 LEU 45 - H GLN 91 lone 2 65 - 2 - HG2 ARG 70 - H GLN 391 lone 1 90 - 1 - HG2 ARG 70 - H GLN 91 lone 1 90 - 1 - HB2 ARG 78 - H GLN 391 lone 1 68 - 1 - HG3 PRO 109 - H GLN 391 lone 1 83 - 1 - HG3 PRO 109 - H GLN 91 lone 1 83 - 1 - HB2 ARG 78 - H GLN 91 lone 1 68 - 1 - HG3 ARG 123 - H GLN 91 lone 0 73 - 1 - HG3 ARG 123 - H GLN 391 lone 0 73 - 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 = 0.82: QB GLU 90 + H GLN 91 OK 74 98 - 75 - 3.9=70, 3.4/403=11...(4) QB GLU 90 + H GLN 391 OK 30 98 - 31 - 374/3.6=7, 3.4/403=6...(7) HG3 GLN 64 - H GLN 91 lone 4 100 - 4 - 3201/4.4=1, 372/3.6=1 HG2 GLN 59 - H GLN 391 lone 4 78 - 5 - 3.5/1149=1 HG3 GLN 64 - H GLN 391 lone 4 100 - 4 - 372/3.6=1 HG2 GLN 59 - H GLN 91 lone 4 78 - 5 - 3.5/1149=1 HG2 GLU 113 - H GLN 391 lone 3 92 - 3 - HG2 GLU 113 - H GLN 91 lone 3 92 - 3 - HB3 CYS 69 - H GLN 391 lone 2 63 - 3 - 3.0/1158=2 HB3 CYS 69 - H GLN 91 lone 2 63 - 3 - 3.0/1158=2 Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.20 A): 2 out of 8 assignments used, quality = 0.56: HB2 PHE 92 + H GLN 391 OK 34 95 - 36 - 4.1/413=12, 3250/4.6=9...(9) HB2 PHE 92 + H GLN 91 OK 33 95 - 35 - 4.1/413=17, 2.5/1149=7...(8) HA CYS 69 - H GLN 391 lone 9 100 - 9 - 1142/4.6=1, 8233/1160=1...(4) HA CYS 69 - H GLN 91 lone 9 100 - 9 - 1142/4.6=1, 8233/1160=1...(4) HD2 ARG 66 - H GLN 391 lone 2 68 - 4 - HD2 ARG 66 - H GLN 91 lone 2 68 - 4 - HD3 ARG 108 - H GLN 391 lone 2 57 - 3 - 1142/4.6=1 HD3 ARG 108 - H GLN 91 lone 2 57 - 3 - Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 2 out of 20 assignments used, quality = 0.57: QG1 VAL 88 + H GLN 391 OK 35 100 - 35 - 2.1/1160=11, 3.2/3155=7...(9) QG1 VAL 88 + H GLN 91 OK 34 100 - 34 - 2.1/1160=11, 3.2/3155=7...(9) QD2 LEU 86 - H GLN 391 poor 8 81 - 10 - 4.0/1152=4, 4.3/1150=2 QD2 LEU 86 - H GLN 91 poor 8 81 - 10 - 4.0/1152=4, 4.3/1150=2 QD2 LEU 118 - H GLN 391 lone 8 100 - 8 - 3.8/1152=3, 4.8/531=1 QD2 LEU 118 - H GLN 91 lone 8 100 - 8 - 3.8/1152=3, 4.8/531=1 QG2 ILE 100 - H GLN 391 lone 6 97 - 7 - 1610/1160=1 QG2 ILE 100 - H GLN 91 lone 6 97 - 7 - 1610/1160=1 QD1 LEU 118 - H GLN 391 lone 6 81 - 7 - 3.8/1152=3, 4.8/531=1 HB3 LEU 96 - H GLN 391 lone 6 98 - 6 - 3.1/3351=1 QD1 LEU 118 - H GLN 91 lone 6 81 - 7 - 3.8/1152=3, 4.8/531=1 HB3 LEU 96 - H GLN 91 lone 6 98 - 6 - 3.1/3351=1 QD1 LEU 93 - H GLN 91 lone 6 73 - 8 - 3279/3.0=2, 1169/4.6=2, ~3278=2 QG1 VAL 77 - H GLN 391 lone 5 99 - 5 - 2769/4.6=2 QG1 VAL 77 - H GLN 91 lone 5 99 - 5 - 2769/4.6=2 QD1 LEU 93 - H GLN 391 lone 5 73 - 7 - 1169/4.6=2, 3279/2.9=1, ~3278=1 ?HB3 LEU 73 - H GLN 391 lone 2 100 - 2 - ?HB3 LEU 73 - H GLN 91 lone 2 100 - 2 - QG2 VAL 77 - H GLN 391 lone 2 71 - 2 - QG2 VAL 77 - H GLN 91 lone 2 71 - 2 - Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 4 out of 6 assignments used, quality = 0.54: QG2 VAL 88 + H GLN 391 OK 23 97 - 23 - 2.1/1159=7, 3.2/3155=7...(6) QG2 VAL 88 + H GLN 91 OK 22 97 - 23 - 2.1/1159=7, 3.2/3155=7...(6) QG1 VAL 119 + H GLN 391 OK 13 99 - 13 - 3969=3, 2.1/3967=2...(5) QG1 VAL 119 + H GLN 91 OK 13 99 - 13 - 3969=3, 2.1/3979=2...(5) ?HB3 LEU 73 - H GLN 391 lone 2 99 - 2 - ?HB3 LEU 73 - H GLN 91 lone 2 99 - 2 - 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 92 98 - 94 - 3223=22, 1.8/3226=20...(23) QG2 THR 56 - HE22 GLN 391 lone 7 100 - 7 - ~2110=2, 1063/1.7=1, 3209/3.5=1 QG2 THR 56 - HE22 GLN 91 lone 7 100 - 7 - ~2110=2, 1063/1.7=1, 3209/3.5=1 HB3 LEU 62 - HE22 GLN 91 poor 7 68 - 10 - 1155/6.7=2, 1063/1.7=1...(4) HB3 LEU 62 - HE22 GLN 391 poor 7 68 - 10 - 1155/6.7=2, ~3222=1...(4) ?HB3 LEU 73 - HE22 GLN 391 lone 2 89 - 2 - ?HB3 LEU 73 - HE22 GLN 91 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 391 OK 53 99 - 54 - 1719=25, 2.9/446=13...(8) QB ALA 95 + HE22 GLN 91 OK 53 99 - 53 - 1719=25, 2.9/446=13...(8) QG ARG 48 + HE22 GLN 391 OK 29 100 - 29 - 3.4/1995=11, ~1996=7...(5) QG ARG 48 + HE22 GLN 91 OK 29 100 - 29 - 3.4/1995=11, ~1996=7...(5) HG LEU 45 - HE22 GLN 391 lone 2 100 - 2 - QG ARG 66 - HE22 GLN 391 lone 2 63 - 4 - HG LEU 45 - HE22 GLN 91 lone 2 100 - 2 - QG ARG 66 - HE22 GLN 91 lone 2 63 - 4 - QB ALA 43 - HE22 GLN 91 lone 2 97 - 2 - QB ALA 43 - HE22 GLN 391 lone 2 97 - 2 - HG2 LYS 80 - HE22 GLN 391 lone 1 100 - 1 - HG2 LYS 80 - HE22 GLN 91 lone 1 100 - 1 - QG ARG 46 - HE22 GLN 391 lone 1 63 - 1 - QG ARG 46 - HE22 GLN 91 lone 1 63 - 1 - ?HB3 LEU 73 - HE22 GLN 391 lone 0 46 - 1 - ?HB3 LEU 73 - HE22 GLN 91 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 91 99 - 92 - 3226=22, 1.8/3223=18...(22) HG3 PRO 112 - HE22 GLN 91 OK 10 98 - 11 - 1065/1.7=2, ~414=2...(5) HG3 PRO 112 - HE22 GLN 391 OK 10 98 - 10 - ~414=2, 1065/1.7=2...(5) HG LEU 84 - HE22 GLN 391 lone 8 96 - 8 - ~3215=1, 382/3.9=1...(4) HG LEU 84 - HE22 GLN 91 lone 8 96 - 8 - ~3215=1, 382/4.0=1...(4) HG LEU 87 - HE22 GLN 391 lone 6 78 - 8 - ~3215=1, ~3213=1, 1065/1.7=1 HG LEU 87 - HE22 GLN 91 lone 6 78 - 7 - ~3215=1, ~3213=1 HB2 LEU 122 - HE22 GLN 91 lone 4 89 - 4 - HB2 LEU 122 - HE22 GLN 391 lone 4 89 - 4 - HG2 ARG 103 - HE22 GLN 91 lone 2 100 - 2 - HG2 ARG 103 - HE22 GLN 391 lone 2 100 - 2 - HB ILE 100 - HE22 GLN 91 lone 2 90 - 2 - HB ILE 100 - HE22 GLN 391 lone 2 90 - 2 - HG2 ARG 123 - HE22 GLN 91 lone 1 98 - 1 - HG2 ARG 123 - HE22 GLN 391 lone 1 98 - 1 - HG LEU 86 - HE22 GLN 91 lone 1 71 - 1 - HG LEU 86 - HE22 GLN 391 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 = 0.65: QB GLU 90 + H PHE 92 OK 43 100 - 43 - 3.9/413=23, 3.4/406=14...(5) QB GLU 90 + H PHE 392 OK 39 100 - 39 - 3.9/413=16, 3.4/406=15...(5) HG3 GLN 59 - H PHE 392 poor 10 73 - 13 - 3.5/426=4, 3.5/424=2...(5) HG3 GLN 59 - H PHE 92 poor 9 73 - 12 - 3.5/426=3, 3.5/424=2...(5) HG2 GLN 59 - H PHE 392 poor 8 60 - 14 - 3.5/426=4, 3.5/424=2...(6) HG3 GLN 64 - H PHE 392 lone 7 98 - 8 - 2351/4.6=2, 1157/4.6=1 HG2 GLN 59 - H PHE 92 poor 7 60 - 12 - 3.5/426=3, 3.5/424=2...(4) HG3 GLN 64 - H PHE 92 lone 7 98 - 7 - 2351/4.6=2, 1157/4.6=1 HG2 GLU 113 - H PHE 392 lone 7 99 - 7 - 3833/2317=2, 3833/2317=2 HG2 GLU 113 - H PHE 92 lone 7 99 - 7 - 3833/2317=2, 3833/2317=2 HG3 GLN 71 - H PHE 392 lone 4 73 - 5 - 3.9/2935=1 HG3 GLN 71 - H PHE 92 lone 4 73 - 5 - 3.9/2935=1 QG GLN 82 - H PHE 392 lone 2 63 - 4 - 3.4/2935=2 QG GLN 82 - H PHE 92 lone 2 63 - 4 - 3.4/2935=2 Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.12 A): 4 out of 14 assignments used, quality = 0.76: HB VAL 88 + H PHE 392 OK 38 100 - 38 - 2.1/2769=16, 3.0/3158=16...(6) HB VAL 88 + H PHE 92 OK 37 100 - 37 - 2.1/2769=16, 3.0/3158=16...(6) HB2 LEU 87 + H PHE 392 OK 22 100 - 22 - 1.8/1167=4, 142/4.5=4...(7) HB2 LEU 87 + H PHE 92 OK 21 100 - 21 - 142/4.5=4, 1.8/1167=3...(7) HB2 PRO 126 - H PHE 392 lone 5 97 - 5 - 142/4.5=1 HB2 PRO 126 - H PHE 92 lone 5 97 - 5 - 142/4.5=1 QG GLU 99 - H PHE 392 lone 4 92 - 5 - 4.7/425=2 QG GLU 99 - H PHE 92 lone 4 92 - 4 - 4.7/425=2 QG GLU 125 - H PHE 392 lone 3 85 - 4 - QG GLU 125 - H PHE 92 lone 3 85 - 4 - QB GLN 107 - H PHE 392 lone 2 73 - 3 - QB GLN 107 - H PHE 92 lone 2 73 - 3 - HG2 GLU 41 - H PHE 392 lone 2 99 - 2 - HG2 GLU 41 - H PHE 92 lone 2 99 - 2 - Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 4 out of 20 assignments used, quality = 0.78: QB ALA 61 + H PHE 392 OK 52 99 - 53 - 8145/4.5=28, 8146/6.5=14...(13) QB ALA 61 + H PHE 92 OK 28 99 - 29 - 8145/129=5, 3.7/419=4...(13) HB3 PRO 112 + H PHE 92 OK 21 98 - 22 - 8266/2317=5, 144/4.5=3...(6) HB3 PRO 112 + H PHE 392 OK 20 98 - 21 - 8266/2317=5, 144/4.5=2...(6) HG LEU 96 - H PHE 392 poor 7 71 - 10 - 3360/4.5=3, 3.0/1169=2 HG LEU 96 - H PHE 92 poor 7 71 - 10 - 3360/4.5=3, 3.0/1169=2 HB3 ARG 103 - H PHE 392 lone 4 89 - 4 - 3.0/1167=1 HB2 LYS 80 - H PHE 392 lone 4 68 - 6 - 3.3/1167=2 HB2 LYS 80 - H PHE 92 lone 4 68 - 6 - 3.3/1167=2 HB3 ARG 103 - H PHE 92 lone 4 89 - 4 - 3.0/1167=1 HB3 GLU 113 - H PHE 392 lone 3 85 - 4 - 3.0/1164=1 QB ARG 46 - H PHE 392 lone 3 71 - 4 - HB3 GLU 113 - H PHE 92 lone 3 85 - 4 - 3.0/1164=1 QB ARG 46 - H PHE 92 lone 3 71 - 4 - HB3 PRO 109 - H PHE 392 lone 3 95 - 3 - HB3 PRO 109 - H PHE 92 lone 3 95 - 3 - HB2 ARG 74 - H PHE 392 lone 1 78 - 1 - HB2 ARG 74 - H PHE 92 lone 1 78 - 1 - 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): 0 out of 14 assignments used, low quality = 0.36: HG LEU 89 - H PHE 392 OK 20 89 - 23 - 4.3/2935=7, 3.0/1168=4...(7) HG LEU 89 - H PHE 92 OK 20 89 - 23 - 4.3/2935=6, 3.0/1168=4...(7) HB3 LEU 87 - H PHE 392 lone 6 71 - 8 - 1.8/1165=3, 3.1/1170=1 HB3 LEU 87 - H PHE 92 lone 4 71 - 6 - 1.8/1165=3, 3.1/1170=1 QD LYS 80 - H PHE 392 lone 3 65 - 5 - 2.5/429=1 QD LYS 80 - H PHE 92 lone 3 65 - 5 - 2.5/429=1 HB3 ARG 108 - H PHE 392 lone 2 100 - 2 - HG3 ARG 103 - H PHE 392 lone 2 60 - 4 - HG3 ARG 103 - H PHE 92 lone 2 60 - 4 - HB3 ARG 108 - H PHE 92 lone 2 100 - 2 - HB2 ARG 78 - H PHE 392 lone 2 96 - 2 - HB2 ARG 78 - H PHE 92 lone 1 96 - 1 - ?HB3 LEU 73 - H PHE 392 lone 0 33 - 1 - ?HB3 LEU 73 - H PHE 92 lone 0 33 - 0 - Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 6 out of 10 assignments used, quality = 0.94: HB3 LEU 65 + H PHE 392 OK 45 90 - 50 - 3.1/2401=18, 3.1/2409=13...(9) HB3 LEU 65 + H PHE 92 OK 45 90 - 50 - 3.1/2401=17, 3.1/2409=13...(9) HB3 LEU 89 + H PHE 392 OK 37 100 - 37 - 3.0/2935=11, 4.3/406=11...(6) HB3 LEU 89 + H PHE 92 OK 36 100 - 36 - 3.0/2935=11, 3.0/1167=11...(6) HB3 LEU 62 + H PHE 392 OK 31 85 - 37 - 3.1/2317=15, ~3228=5...(11) HB3 LEU 62 + H PHE 92 OK 30 85 - 35 - 3.1/2317=15, ~3228=4...(11) HB3 LEU 86 - H PHE 392 lone 6 100 - 6 - HB3 LEU 86 - H PHE 92 lone 6 100 - 6 - ?HB3 LEU 73 - H PHE 392 lone 2 85 - 2 - ?HB3 LEU 73 - H PHE 92 lone 2 85 - 2 - Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 10 out of 20 assignments used, quality = 0.93: QG1 VAL 88 + H PHE 392 OK 44 100 - 44 - 2769=14, 3.2/3158=11...(9) QG1 VAL 88 + H PHE 92 OK 43 100 - 43 - 2769=14, 3.2/3158=11...(9) QD1 LEU 93 + H PHE 392 OK 28 73 - 39 - 4.8/421=11, 4.6/430=10...(10) QD1 LEU 93 + H PHE 92 OK 28 73 - 38 - 4.8/421=13, 4.6/430=10...(9) QG2 ILE 100 + H PHE 392 OK 16 97 - 16 - 1673/4.5=3, ~3231=2...(4) QG2 ILE 100 + H PHE 92 OK 16 97 - 16 - 1673/4.5=3, ~3231=2...(4) HB3 LEU 96 + H PHE 392 OK 15 98 - 15 - 3362/4.5=4, 766/4.6=3...(4) HB3 LEU 96 + H PHE 92 OK 15 98 - 15 - 3362/4.5=4, 766/4.6=3...(4) QG1 VAL 77 + H PHE 392 OK 12 99 - 12 - 2769=4, ~3231=2, ~1735=1 QG1 VAL 77 + H PHE 92 OK 12 99 - 12 - 2769=4, ~3231=2, ~1735=1 QD1 LEU 118 - H PHE 392 poor 9 81 - 11 - 3923/4.6=4, 3919/4.5=1 QD1 LEU 118 - H PHE 92 poor 8 81 - 10 - 3923/4.6=4, 3923/421=1 QD2 LEU 118 - H PHE 392 lone 8 100 - 8 - 3914/4.5=1, 1159/4.6=1 QD2 LEU 118 - H PHE 92 lone 7 100 - 7 - 1159/4.6=1, 3914/4.5=1 QD2 LEU 86 - H PHE 392 lone 5 81 - 7 - 1159/4.6=1 QG2 VAL 77 - H PHE 392 lone 5 71 - 7 - 2.1/2769=4, 1735/3.0=1 QG2 VAL 77 - H PHE 92 lone 5 71 - 7 - 2.1/2769=3, 1735/3.0=1 QD2 LEU 86 - H PHE 92 lone 5 81 - 6 - 1159/4.6=1 ?HB3 LEU 73 - H PHE 392 lone 4 100 - 4 - ?HB3 LEU 73 - H PHE 92 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 = 0.94: QD1 LEU 65 + H PHE 392 OK 64 99 - 65 - 2401=18, 2.1/1171=10...(16) QD1 LEU 65 + H PHE 92 OK 60 99 - 61 - 2401=18, 2.1/1171=9...(15) ?HB3 LEU 73 + H PHE 392 OK 28 96 - 29 - 3230/3.0=4, 149/4.5=3...(11) QD2 LEU 89 + H PHE 392 OK 25 76 - 34 - 2.1/1167=9, 4.8/406=6...(9) QD2 LEU 89 + H PHE 92 OK 24 76 - 32 - 2.1/1167=9, 3.9/2935=6...(9) ?HB3 LEU 73 - H PHE 92 OK 23 96 - 24 - 3230/3.0=3, 149/4.5=3...(9) QD1 LEU 87 - H PHE 392 OK 12 81 - 15 - 3.1/1165=2, 3.1/1167=2 QD1 LEU 87 - H PHE 92 poor 10 81 - 12 - 3.1/1165=2, 3.1/1167=2 QD1 LEU 84 - H PHE 392 poor 10 81 - 12 - 8318/3.6=2 QD1 LEU 84 - H PHE 92 lone 8 81 - 10 - 8318/3.6=2 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 80 100 - 80 - 2.1/2401=20, 2409=16...(27) QD2 LEU 65 + H PHE 92 OK 75 100 - 75 - 2.1/2401=20, 2409=16...(24) HG2 ARG 44 - H PHE 392 OK 19 100 - 19 - 3229/3.0=3, 3217/3.9=2...(7) HG2 ARG 44 - H PHE 92 OK 14 100 - 14 - 3229/3.0=2, 3.0/1172=2...(4) ?HB3 LEU 73 - H PHE 392 poor 10 84 - 12 - 3216/4.8=2, 3214/4.8=2...(5) ?HB3 LEU 73 - H PHE 92 lone 5 84 - 6 - 3217/3.9=1, 1153/4.6=1 Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 2 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + H PHE 392 OK 85 100 - 85 - 8215/4.5=34, 2317=25...(31) QD2 LEU 62 + H PHE 92 OK 74 100 - 74 - 2317=24, 8212/4.1=9...(28) QD1 LEU 73 - H PHE 392 OK 39 99 - 40 - 3228/3.0=5, 147/4.5=5...(12) QD1 LEU 73 - H PHE 92 OK 37 99 - 37 - 147/4.5=4, 3228/3.0=4...(12) HB3 ARG 44 - H PHE 392 OK 22 99 - 22 - 3.0/1171=3, 3228/3.0=2...(7) HB3 ARG 44 - H PHE 92 OK 20 99 - 20 - 3.0/1171=3, 3228/3.0=2...(7) ?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 79 100 - 79 - 8215/4.5=35, 2317/4.6=14...(19) QD2 LEU 62 + H LEU 93 OK 68 100 - 68 - 2317/4.6=14, 8212/4.6=9...(20) QD1 LEU 73 + H LEU 393 OK 41 100 - 41 - 147/4.5=5, 3228/3.6=5...(11) QD1 LEU 73 - H LEU 93 OK 39 100 - 39 - 147/4.6=5, 3228/3.6=4...(11) HB3 ARG 44 - H LEU 393 OK 20 93 - 21 - 3228/3.6=2, 1172/4.6=2...(8) HB3 ARG 44 - H LEU 93 OK 18 93 - 20 - 3228/3.6=2, 1172/4.6=2...(8) ?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): 4 out of 12 assignments used, quality = 0.50: HG2 GLN 101 + H GLY 94 OK 21 73 - 28 - 3.5/433=10, 3.5/431=7...(7) HG2 GLN 101 + H GLY 394 OK 18 73 - 25 - 3.5/433=10, 3.5/431=7...(5) HB2 LEU 87 + H GLY 94 OK 12 76 - 15 - 3.0/434=3, 3131/2.9=2...(9) HB2 LEU 87 + H GLY 394 OK 12 76 - 15 - 3.0/434=3, 3131/3.0=2...(9) HG3 GLU 60 - H GLY 94 lone 6 100 - 6 - 5.1/172=1 HG3 GLU 60 - H GLY 394 lone 4 100 - 4 - 5.1/172=1 HB VAL 88 - H GLY 94 lone 4 65 - 6 - 2.1/1179=2 HB VAL 88 - H GLY 394 lone 4 65 - 5 - 2.1/1179=2 HG2 GLU 67 - H GLY 94 lone 2 73 - 3 - HG2 GLU 67 - H GLY 394 lone 2 73 - 2 - QG GLU 99 - H GLY 94 lone 1 96 - 1 - QG GLU 99 - H GLY 394 lone 1 96 - 1 - Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 24 assignments used, low quality = 0.30: HB2 GLN 64 - H LEU 393 OK 17 92 - 18 - 4.3/201=3, 2343=2...(8) HB2 GLN 64 - H LEU 93 OK 16 92 - 18 - 4.3/201=3, 2343=2...(8) HB VAL 119 - H LEU 393 lone 7 100 - 7 - 3966/4.5=5 HB VAL 119 - H LEU 93 lone 7 100 - 7 - 3966/4.6=4 HB2 LEU 89 - H LEU 393 lone 7 100 - 7 - 3.1/3197=1 HB2 LEU 89 - H LEU 93 lone 7 100 - 7 - 3.1/3197=1 HG2 PRO 97 - H LEU 393 lone 6 90 - 7 - 3431/4.5=3 HG2 PRO 97 - H LEU 93 lone 6 90 - 7 - 3431/4.6=3 HG3 GLU 67 - H LEU 393 lone 5 93 - 5 - 5.0/441=2 HG3 GLU 67 - H LEU 93 lone 5 93 - 5 - 5.0/441=2 HG3 GLU 76 - H LEU 393 lone 3 90 - 3 - HG3 GLU 76 - H LEU 93 lone 3 90 - 3 - HG3 GLU 85 - H LEU 93 lone 3 98 - 3 - HG3 GLU 85 - H LEU 393 lone 3 98 - 3 - HG2 PRO 58 - H LEU 93 lone 3 99 - 3 - HG2 PRO 58 - H LEU 393 lone 3 99 - 3 - HG3 GLU 114 - H LEU 393 lone 2 100 - 2 - HG3 GLU 114 - H LEU 93 lone 2 100 - 2 - HB2 PRO 38 - H LEU 393 lone 2 100 - 2 - HB2 PRO 38 - H LEU 93 lone 2 100 - 2 - QG GLU 54 - H LEU 393 lone 2 100 - 2 - QG GLU 54 - 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 = 0.90: HB2 LEU 93 + H GLY 94 OK 64 89 - 72 - 4.6=47, 1.8/1178=13...(13) HB2 LEU 93 + H GLY 394 OK 47 89 - 54 - 1.8/1178=10, 3280=7...(17) HB2 LEU 65 + H GLY 94 OK 16 100 - 16 - 764/4.6=3, 1.8/1178=2...(5) HB3 GLN 101 + H GLY 94 OK 16 100 - 16 - 4.5/433=4, 3.0/1174=4, 4.5/431=3 HB3 GLN 101 + H GLY 394 OK 14 100 - 14 - 4.5/433=4, 3.0/1174=3, 4.5/431=3 HB2 LEU 65 + H GLY 394 OK 13 100 - 13 - 764/4.6=3, 1.8/1178=2...(4) HG LEU 118 - H GLY 94 lone 5 95 - 5 - 2.1/1179=1 HG LEU 118 - H GLY 394 lone 4 95 - 4 - QB ARG 46 - H GLY 94 lone 3 76 - 3 - HB VAL 104 - H GLY 94 lone 2 87 - 3 - HB VAL 104 - H GLY 394 lone 2 87 - 2 - QB ARG 46 - H GLY 394 lone 2 76 - 2 - HB3 GLU 125 - H GLY 94 lone 2 96 - 2 - HB3 GLU 125 - H GLY 394 lone 1 96 - 2 - HB2 ARG 74 - H GLY 94 lone 1 68 - 2 - HG LEU 122 - H GLY 94 lone 1 95 - 1 - HB3 GLU 81 - H GLY 94 lone 1 99 - 1 - HG LEU 122 - H GLY 394 lone 1 95 - 1 - HB2 ARG 74 - H GLY 394 lone 1 68 - 1 - HB3 GLU 81 - H GLY 394 lone 1 99 - 1 - HB3 GLU 113 - H GLY 94 lone 1 60 - 1 - HB3 GLU 113 - H GLY 394 lone 1 60 - 1 - HB2 GLU 53 - H GLY 94 lone 1 68 - 1 - HB2 GLU 53 - H GLY 394 lone 1 68 - 1 - QB ARG 123 - H GLY 94 lone 0 68 - 1 - QB ARG 123 - H GLY 394 lone 0 68 - 1 - Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 4 out of 18 assignments used, quality = 0.92: QB ALA 95 + H GLY 394 OK 66 99 - 67 - 1725=17, 2.9/423=15...(16) QB ALA 95 + H GLY 94 OK 65 99 - 65 - 2.9/423=20, 1725=16...(12) HG LEU 45 + H GLY 94 OK 20 98 - 20 - 3274/3.6=6, 2.1/1180=2...(6) HG LEU 45 + H GLY 394 OK 18 98 - 18 - 3274/3.6=5, 2.1/1180=2...(5) QG ARG 66 - H GLY 94 lone 4 92 - 5 - 2.5/437=1 QG ARG 66 - H GLY 394 lone 4 92 - 5 - 2.5/437=1 QB ALA 43 - H GLY 94 lone 4 100 - 4 - QB ALA 43 - H GLY 394 lone 3 100 - 3 - HG2 LYS 80 - H GLY 94 lone 3 90 - 4 - HG2 LYS 80 - H GLY 394 lone 3 90 - 4 - HG12 ILE 100 - H GLY 94 lone 2 60 - 4 - HG12 ILE 100 - H GLY 394 lone 2 60 - 4 - QG ARG 74 - H GLY 94 lone 2 83 - 3 - QG ARG 74 - H GLY 394 lone 2 83 - 3 - QG ARG 48 - H GLY 394 lone 1 96 - 1 - QG ARG 48 - H GLY 94 lone 1 96 - 1 - ?HB3 LEU 73 - H GLY 94 lone 0 47 - 1 - ?HB3 LEU 73 - H GLY 394 lone 0 47 - 1 - Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A): 5 out of 12 assignments used, quality = 0.95: HB3 LEU 93 + H GLY 94 OK 80 98 - 82 - 4.6=62, 1.8/1176=13...(14) HB3 LEU 93 + H GLY 394 OK 61 98 - 62 - 3283=12, 1.8/1176=10...(17) HB3 LEU 65 + H GLY 94 OK 15 97 - 16 - 1.8/1176=3, 2390/4.6=2...(5) HB3 LEU 65 + H GLY 394 OK 13 97 - 14 - 1.8/1176=3, 2390/4.6=2...(4) HB3 LEU 45 + H GLY 94 OK 10 57 - 18 - 3.0/1177=3, 875/3.6=2...(7) HB3 LEU 45 - H GLY 394 poor 9 57 - 16 - 875/3.6=2, 3.0/1177=2...(6) HB3 LEU 89 - H GLY 94 lone 4 65 - 5 - 3.0/3186=1 HB3 LEU 89 - H GLY 394 lone 4 65 - 5 - 3.0/3186=1, 1.8/1889=1 ?HB3 LEU 73 - H GLY 94 lone 1 82 - 1 - ?HB3 LEU 73 - H GLY 394 lone 1 82 - 1 - HB3 LEU 86 - H GLY 94 lone 1 78 - 1 - HB3 LEU 86 - H GLY 394 lone 1 78 - 1 - Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 4 out of 18 assignments used, quality = 0.97: QD1 LEU 93 + H GLY 94 OK 79 89 - 89 - 4.6=76, 2.1/1180=13...(13) QD1 LEU 93 + H GLY 394 OK 57 89 - 64 - 2.1/1180=10, 3.1/1178=9...(17) HB3 LEU 96 + H GLY 94 OK 38 100 - 38 - 3.1/1181=10, 3.0/3368=6...(11) HB3 LEU 96 + H GLY 394 OK 38 100 - 38 - 3.1/1181=10, 3.0/3368=7...(11) QD1 LEU 118 - H GLY 94 OK 11 93 - 12 - 3923/4.6=4, 390/3.6=1...(4) QD1 LEU 118 - H GLY 394 OK 11 93 - 12 - 3923/4.6=4, 390/3.6=1, 395/4.6=1 QG1 VAL 88 - H GLY 94 OK 10 97 - 11 - 2769/430=2, 2763=1...(4) QG1 VAL 88 - H GLY 394 OK 10 97 - 11 - 2769/430=2, 2763=1...(4) QG2 ILE 100 - H GLY 94 lone 8 87 - 9 - 1609/1181=2, 1675/4.6=1 QG2 ILE 100 - H GLY 394 lone 8 87 - 9 - 1609/1181=2 QD2 LEU 118 - H GLY 94 lone 7 100 - 7 - 2.1/1176=1 QD2 LEU 118 - H GLY 394 lone 6 100 - 6 - QG1 VAL 77 - H GLY 394 lone 5 92 - 5 - QG1 VAL 77 - H GLY 94 lone 5 92 - 5 - ?HB3 LEU 73 - H GLY 94 lone 3 100 - 3 - ?HB3 LEU 73 - H GLY 394 lone 3 100 - 3 - QD2 LEU 86 - H GLY 94 lone 1 63 - 2 - QD2 LEU 86 - H GLY 394 lone 1 63 - 2 - Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.24 A): 2 out of 10 assignments used, quality = 0.98: QD2 LEU 93 + H GLY 94 OK 92 100 - 92 - 4.6=80, 3.1/1178=13...(17) QD2 LEU 93 + H GLY 394 OK 71 100 - 71 - 3292=11, 391/3.6=10...(19) HG LEU 73 - H GLY 394 OK 13 100 - 13 - 3.0/1181=2, 391/3.6=2...(5) QD1 LEU 45 - H GLY 94 OK 12 71 - 18 - 2.1/1177=3, 391/3.6=3...(6) QD1 LEU 45 - H GLY 394 OK 12 71 - 17 - 2.1/1177=3, 391/3.6=2...(7) HG LEU 73 - H GLY 94 OK 12 100 - 12 - 3.0/1181=2, 391/3.6=2...(5) ?HB3 LEU 73 - H GLY 394 OK 11 98 - 11 - 767/4.6=3, 391/3.6=2...(4) ?HB3 LEU 73 - H GLY 94 poor 10 98 - 10 - 767/4.6=2, 391/3.6=2...(4) QD1 LEU 89 - H GLY 394 lone 6 81 - 7 - 2.1/3186=2 QD1 LEU 89 - H GLY 94 lone 6 81 - 7 - 2.1/3186=2 Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 4.87 A): 4 out of 4 assignments used, quality = 0.94: QD1 LEU 96 + H GLY 94 OK 72 99 - 72 - 3261/3.6=16, 3318/4.6=12...(24) QD1 LEU 96 + H GLY 394 OK 70 99 - 70 - 3261/3.6=16, 3258/4.6=11...(23) ?HB3 LEU 73 + H GLY 394 OK 16 77 - 21 - 768/4.6=4, 3261/3.6=3...(5) ?HB3 LEU 73 + H GLY 94 OK 14 77 - 18 - 768/4.6=3, 1113/4.6=3...(4) Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 10 assignments used, low quality = 0.36: HA ARG 44 - H LEU 396 OK 15 100 - 15 - 8173/3.5=11, 8173/1721=1 HA ARG 44 - H LEU 96 OK 15 100 - 15 - 8173/3.6=11, 8173/1721=1 HG2 GLN 64 - H LEU 96 OK 10 99 - 10 - 8173/3.6=5, 2326/3.8=2 HG2 GLN 64 - H LEU 396 lone 10 99 - 10 - 8173/3.5=4, 2326/4.1=2 QB PRO 40 - H LEU 396 lone 5 100 - 5 - 8173/3.5=1 QB PRO 40 - H LEU 96 lone 5 100 - 5 - 8173/3.6=1 HG2 GLN 71 - H LEU 396 lone 5 68 - 8 - 8173/3.5=2, 2614/4.1=2 HG2 GLN 71 - H LEU 96 lone 5 68 - 8 - 8173/3.6=2, 2614/3.8=2 HB3 ASP 120 - H LEU 396 lone 4 95 - 5 - 8173/3.5=2 HB3 ASP 120 - H LEU 96 lone 4 95 - 4 - 8173/3.6=2 Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 6 out of 18 assignments used, quality = 0.93: HG2 GLN 101 + H LEU 396 OK 62 100 - 62 - 3.9/462=14, 1.8/4101=11...(15) HG2 GLN 101 + H LEU 96 OK 61 100 - 61 - 3.9/462=14, 1.8/4101=11...(15) HB2 PRO 58 + H LEU 396 OK 23 78 - 29 - 1.8/8254=4, 3.0/2162=4...(11) HB2 PRO 58 + H LEU 96 OK 23 78 - 29 - 1.8/8254=4, 3.0/2162=4...(11) HG2 GLU 85 + H LEU 96 OK 10 85 - 12 - 3031/3.8=2, 1390/2.9=2...(5) HG2 GLU 85 + H LEU 396 OK 10 85 - 12 - 3031/4.1=2, 1390/3.0=2...(5) HG2 GLU 114 - H LEU 396 lone 8 85 - 9 - 3879/4.1=2 HG2 GLU 114 - H LEU 96 lone 8 85 - 9 - 3879/3.8=2 HG2 GLU 67 - H LEU 396 lone 6 100 - 6 - HG2 GLU 67 - H LEU 96 lone 6 100 - 6 - QG GLN 105 - H LEU 396 lone 5 60 - 8 - 3503/4.8=1, 3505/4.8=1 QG GLN 105 - H LEU 96 lone 5 60 - 8 - 3503/4.6=1, 3505/4.6=1 HG3 GLU 60 - H LEU 396 lone 4 89 - 5 - HG3 GLU 60 - H LEU 96 lone 4 89 - 5 - HB2 PRO 98 - H LEU 396 lone 2 63 - 4 - HG2 GLU 76 - H LEU 396 lone 2 90 - 2 - HG2 GLU 76 - H LEU 96 lone 2 90 - 2 - HB2 PRO 98 - H LEU 96 lone 2 63 - 3 - Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 8 out of 24 assignments used, quality = 0.95: HB3 PRO 97 + H LEU 396 OK 49 100 - 49 - 3373/4.8=8, 3.0/463=7...(13) HG3 GLN 101 + H LEU 396 OK 37 76 - 49 - 3.9/462=12, 1.8/1183=9...(14) HG3 GLN 101 + H LEU 96 OK 37 76 - 48 - 3.9/462=12, 1.8/1183=9...(13) HB2 GLN 101 + H LEU 396 OK 30 65 - 46 - 3.0/462=14, 3.0/4101=8...(12) HB2 GLN 101 + H LEU 96 OK 30 65 - 46 - 3.0/462=14, 3.0/4101=8...(10) HG LEU 68 + H LEU 96 OK 19 97 - 19 - 1528/3.6=5, 2.1/2509=3...(5) HG LEU 68 + H LEU 396 OK 18 97 - 19 - 1528/3.5=5, 2.1/2509=3...(5) HB3 PRO 97 + H LEU 96 OK 17 100 - 17 - 2.3/3431=4, ~3408=3...(5) QG PRO 38 - H LEU 396 lone 3 90 - 4 - QG PRO 38 - H LEU 96 lone 3 90 - 3 - QB GLU 54 - H LEU 96 lone 3 96 - 3 - 102/4.8=1 QB GLU 54 - H LEU 396 lone 3 96 - 3 - 102/4.8=1 HB2 GLU 125 - H LEU 396 lone 3 60 - 5 - 4060/4.8=1 HB2 GLU 125 - H LEU 96 lone 3 60 - 5 - 4060/4.6=1 QB GLU 99 - H LEU 396 lone 3 90 - 3 - QB GLU 99 - H LEU 96 lone 3 90 - 3 - HB2 GLU 113 - H LEU 96 lone 2 95 - 3 - HB2 GLU 113 - H LEU 396 lone 2 95 - 3 - HB2 GLU 41 - H LEU 396 lone 1 78 - 2 - HB2 GLU 41 - H LEU 96 lone 1 78 - 2 - HB3 GLU 60 - H LEU 396 lone 1 71 - 2 - HB3 GLU 60 - H LEU 96 lone 1 71 - 2 - 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): 2 out of 14 assignments used, quality = 0.87: HG LEU 96 + H LEU 396 OK 70 100 - 70 - 2.1/1189=14, 2.1/1188=11...(23) HG LEU 96 + H LEU 96 OK 58 100 - 58 - 5.3=26, 2.1/1189=14...(9) QB ALA 61 - H LEU 96 poor 10 81 - 12 - 3310/3.6=2, 3.7/186=2...(4) QB ALA 61 - H LEU 396 poor 10 81 - 12 - 3.7/186=2, 3310/3.5=1...(4) QB ARG 66 - H LEU 396 lone 9 97 - 9 - 2.1/1186=1 QB ARG 66 - H LEU 96 lone 8 97 - 9 - 2.1/1186=1 HB2 LYS 80 - H LEU 396 lone 3 100 - 3 - HB2 LYS 80 - H LEU 96 lone 3 100 - 3 - HB3 PRO 109 - H LEU 396 lone 3 93 - 3 - HB3 PRO 109 - H LEU 96 lone 3 93 - 3 - HB2 LEU 122 - H LEU 396 lone 3 73 - 3 - 1.8/1186=1 HB2 LEU 122 - H LEU 96 lone 2 73 - 3 - 1.8/1186=1 HB2 ARG 124 - H LEU 396 lone 1 71 - 2 - HB2 ARG 124 - H LEU 96 lone 1 71 - 2 - Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 4 out of 14 assignments used, quality = 0.88: HB2 LEU 96 + H LEU 96 OK 54 63 - 86 - 3.8=76, 3.1/1189=12...(8) HB2 LEU 96 + H LEU 396 OK 42 63 - 68 - 3.1/1189=12, 3.0/1185=11...(25) HG12 ILE 100 + H LEU 396 OK 33 100 - 34 - 3469/4.8=5, 3375/4.8=5...(10) HG12 ILE 100 + H LEU 96 OK 33 100 - 33 - 3469/4.6=6, 3468/4.6=5...(8) QG ARG 66 - H LEU 396 lone 6 85 - 7 - 2.1/1185=2 QG ARG 66 - H LEU 96 lone 6 85 - 7 - 2.1/1185=2 HB3 LEU 122 - H LEU 396 lone 6 100 - 6 - HB3 LEU 122 - H LEU 96 lone 6 100 - 6 - QB ALA 63 - H LEU 396 lone 2 76 - 2 - QB ALA 63 - H LEU 96 lone 2 76 - 2 - QG ARG 74 - H LEU 396 lone 1 93 - 1 - QG ARG 74 - H LEU 96 lone 1 93 - 1 - ?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 - 98 - 3.8=96, 3.1/1189=14...(10) HB3 LEU 96 + H LEU 396 OK 70 90 - 78 - 3.1/1189=14, 3.0/1185=12...(26) QG2 ILE 100 + H LEU 396 OK 48 100 - 48 - 3465/4.8=10, 1609/4.8=8...(13) QG2 ILE 100 + H LEU 96 OK 47 100 - 47 - 3465/4.6=10, 1609/4.6=9...(13) QD1 ILE 100 - H LEU 396 OK 23 73 - 32 - 2.1/1186=7, 3472/4.8=7...(8) QD1 ILE 100 - H LEU 96 OK 23 73 - 32 - 3472/4.6=8, 2.1/1186=6...(8) QG1 VAL 88 - H LEU 396 OK 21 100 - 21 - 8193/4.8=6, 2760=2...(8) QG1 VAL 88 - H LEU 96 OK 21 100 - 21 - 8193/4.6=7, 2760=2...(7) QG1 VAL 77 - H LEU 396 lone 7 100 - 7 - 8193/4.8=2 QG1 VAL 77 - H LEU 96 lone 7 100 - 7 - 8193/4.6=2 QD2 LEU 118 - H LEU 396 lone 4 97 - 4 - QD2 LEU 118 - H LEU 96 lone 4 97 - 4 - QG2 VAL 77 - H LEU 396 lone 3 87 - 4 - QG2 VAL 77 - H LEU 96 lone 3 87 - 4 - ?HB3 LEU 73 - H LEU 396 lone 3 100 - 3 - ?HB3 LEU 73 - H LEU 96 lone 3 100 - 2 - QD1 LEU 118 - H LEU 396 lone 2 63 - 4 - QD1 LEU 118 - H LEU 96 lone 2 63 - 3 - QD2 LEU 86 - H LEU 396 lone 2 93 - 2 - QD2 LEU 86 - H LEU 96 lone 2 93 - 2 - 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=17, 2.1/1185=15...(29) QD1 LEU 96 + H LEU 96 OK 81 100 - 81 - 4.6=56, 2.1/1189=17...(13) ?HB3 LEU 73 - H LEU 396 OK 21 76 - 28 - 911/4.1=3, 915/3.0=3...(8) ?HB3 LEU 73 - H LEU 96 OK 21 76 - 27 - 1742/4.6=3, 911/3.8=3...(8) 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 87 99 - 88 - 2.1/1185=15, 2.1/1188=14...(32) QD2 LEU 96 + H LEU 96 OK 86 99 - 87 - 4.6=57, 2.1/1188=14...(21) Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.53: HA PRO 97 + H GLU 399 OK 43 87 - 50 - 2.5/3444=15, 2.5/3445=12...(9) HA PRO 97 + H GLU 99 OK 17 87 - 20 - 2.5/3444=6, 2.5/3445=5...(6) HA HIS 51 - H GLU 399 lone 2 76 - 3 - 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 = 0.98: QB GLU 99 + H GLU 99 OK 96 98 - 98 - 3.3=97, 2.1/1192=9...(5) QB GLU 99 + H GLU 399 OK 46 98 - 47 - 3452=11, 2.5/2030=7...(17) HB3 PRO 97 - H GLU 399 OK 28 100 - 28 - 2.3/1190=14, 3.8/3444=7...(4) HG3 GLN 101 - H GLU 399 OK 17 90 - 18 - 1.8/1192=4, 4.9/453=4...(6) HB2 GLU 41 - H GLU 399 OK 16 92 - 17 - 2936=13, 415/3.0=1 HB2 GLU 41 - H GLU 99 OK 16 92 - 17 - 2936=13, 415/3.0=1 HG3 GLN 101 - H GLU 99 OK 15 90 - 17 - 4.9/453=4, 1.8/1192=4...(5) HB3 PRO 97 - H GLU 99 OK 13 100 - 13 - 2.3/1190=6, 3.8/3444=3...(4) HB2 GLN 101 - H GLU 399 OK 13 83 - 15 - 4.0/453=5, 3.0/1192=3...(4) HB2 GLN 101 - H GLU 99 OK 12 83 - 15 - 4.0/453=5, 3.0/1192=3...(4) HB2 GLU 125 - H GLU 399 lone 1 78 - 1 - HB2 GLU 125 - H GLU 99 lone 1 78 - 1 - HG LEU 68 - H GLU 399 lone 1 100 - 1 - HG LEU 68 - H GLU 99 lone 1 100 - 1 - QB GLU 54 - H GLU 399 lone 1 85 - 1 - HB2 GLU 113 - H GLU 99 lone 1 83 - 1 - HB2 GLU 113 - H GLU 399 lone 1 83 - 1 - QG PRO 38 - H GLU 399 lone 1 98 - 1 - QB GLU 54 - H GLU 99 lone 1 85 - 1 - QG PRO 38 - H GLU 99 lone 0 98 - 0 - 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 = 0.83: QG GLU 99 + H GLU 99 OK 58 68 - 85 - 4.3=77, 2.1/1191=15...(4) QG GLU 99 + H GLU 399 OK 31 68 - 46 - 2.1/3452=13, 3.4/2030=9...(10) HG2 GLN 101 + H GLU 399 OK 24 97 - 25 - 4.9/453=6, 4095/3.6=4...(9) HG2 GLN 101 + H GLU 99 OK 22 97 - 22 - 4.9/453=6, 4095/3.6=3...(8) HB2 PRO 58 - H GLU 399 lone 6 60 - 9 - 2137/3.6=4 HB2 PRO 58 - H GLU 99 lone 6 60 - 9 - 2137/3.6=4 HG3 GLU 60 - H GLU 399 lone 2 97 - 2 - HG3 GLU 60 - H GLU 99 lone 2 97 - 2 - HG2 GLU 67 - H GLU 399 lone 1 97 - 1 - HG2 GLU 67 - H GLU 99 lone 1 97 - 1 - HG2 GLU 76 - H GLU 399 lone 0 76 - 1 - HG2 GLU 76 - H GLU 99 lone 0 76 - 1 - HG2 GLU 114 - H GLU 399 lone 0 68 - 1 - HG2 GLU 114 - H GLU 99 lone 0 68 - 1 - HG2 GLU 85 - H GLU 399 lone 0 68 - 1 - HG2 GLU 85 - H GLU 99 lone 0 68 - 1 - Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 6 out of 24 assignments used, quality = 0.91: QG2 ILE 100 + H GLU 99 OK 46 98 - 47 - 4.0/224=18, 4.3/453=12...(13) QG2 ILE 100 + H GLU 399 OK 46 98 - 47 - 4.0/224=13, 4.3/453=12...(13) QD1 ILE 100 + H GLU 399 OK 34 97 - 35 - 5.0/224=10, 3488/4.6=7...(11) QD1 ILE 100 + H GLU 99 OK 33 97 - 34 - 5.0/224=15, ~2034=3...(11) QQG VAL 104 + H GLU 399 OK 19 85 - 23 - 3578/3.6=4, 3583/4.6=4...(7) QQG VAL 104 + H GLU 99 OK 19 85 - 23 - 3578/3.6=4, 3596/3.9=3...(7) QG1 VAL 88 - H GLU 399 poor 9 90 - 10 - 4.1/453=3, 2762/4.6=2 QG1 VAL 88 - H GLU 99 poor 9 90 - 10 - 4.1/453=3, 2762/4.6=1 HB3 LEU 96 - H GLU 399 poor 6 60 - 11 - 4.7/465=4, 3449/3.6=2 QG2 VAL 77 - H GLU 399 lone 5 100 - 5 - 2777/4.3=1 QG2 VAL 77 - H GLU 99 lone 5 100 - 5 - 2777/4.3=1 HB3 LEU 96 - H GLU 99 lone 5 60 - 9 - 4.7/465=2, 3449/3.6=1 QG1 VAL 77 - H GLU 399 lone 5 96 - 5 - QG1 VAL 77 - H GLU 99 lone 5 96 - 5 - QD1 LEU 122 - H GLU 399 lone 4 78 - 5 - 3994/4.6=3 QD1 LEU 122 - H GLU 99 lone 4 78 - 5 - 3994/4.6=3 QD2 LEU 86 - H GLU 399 lone 3 100 - 3 - QD2 LEU 86 - H GLU 99 lone 3 100 - 3 - ?HB3 LEU 73 - H GLU 399 lone 2 100 - 2 - ?HB3 LEU 73 - H GLU 99 lone 2 100 - 2 - QD2 LEU 118 - H GLU 399 lone 2 73 - 3 - QD2 LEU 118 - H GLU 99 lone 2 73 - 3 - QD2 LEU 122 - H GLU 399 lone 2 76 - 2 - QD2 LEU 122 - H GLU 99 lone 2 76 - 2 - Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.26 A): 2 out of 18 assignments used, quality = 0.95: HG2 GLN 101 + HE21 GLN 101 OK 88 100 - 88 - 3.5=80, 1.8/1196=9...(8) HG2 GLN 101 + HE21 GLN 401 OK 59 100 - 59 - 4107=9, 1203/1.7=8...(16) HB2 PRO 98 - HE21 GLN 401 poor 9 63 - 14 - 2.3/3436=5, ~478=3...(4) HB2 PRO 98 - HE21 GLN 101 poor 8 63 - 13 - 2.3/3436=5, ~478=3...(4) HB2 PRO 58 - HE21 GLN 401 lone 6 78 - 8 - 4.0/163=1 HB2 PRO 58 - HE21 GLN 101 lone 6 78 - 8 - 4.0/163=1 HG2 GLU 67 - HE21 GLN 401 lone 4 100 - 4 - 2471/1.7=1 HG2 GLU 67 - HE21 GLN 101 lone 4 100 - 4 - 2471/1.7=1 QG GLN 105 - HE21 GLN 401 lone 4 60 - 6 - QG GLN 105 - HE21 GLN 101 lone 3 60 - 5 - HG3 GLU 60 - HE21 GLN 401 lone 2 89 - 2 - HG3 GLU 60 - HE21 GLN 101 lone 2 89 - 2 - HG2 GLU 76 - HE21 GLN 401 lone 1 90 - 2 - HG2 GLU 76 - HE21 GLN 101 lone 1 90 - 1 - HG2 GLU 114 - HE21 GLN 401 lone 1 85 - 1 - HG2 GLU 114 - HE21 GLN 101 lone 1 85 - 1 - 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 = 0.23: HG2 GLN 59 - HE21 GLN 401 OK 13 100 - 13 - 2222=4, 1.8/2218=3...(5) HG2 GLN 59 - HE21 GLN 101 OK 12 100 - 12 - 2222=3, 1.8/2218=3...(4) HG3 GLN 64 - HE21 GLN 401 lone 2 87 - 3 - 3628=2 HG3 GLN 64 - HE21 GLN 101 lone 2 87 - 3 - 3628=2 HB3 CYS 69 - HE21 GLN 401 lone 1 99 - 1 - QB GLU 90 - HE21 GLN 101 lone 1 60 - 2 - 4.7/1860=1 HB3 CYS 69 - HE21 GLN 101 lone 1 99 - 1 - QB GLU 90 - HE21 GLN 401 lone 1 60 - 2 - Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 4 out of 24 assignments used, quality = 0.99: HG3 GLN 101 + HE21 GLN 101 OK 91 97 - 95 - 3.5=91, 1.8/1194=17...(7) HB2 GLN 101 + HE21 GLN 101 OK 68 99 - 69 - 4.5=44, 3.0/1194=12...(8) HG3 GLN 101 + HE21 GLN 401 OK 57 97 - 59 - 1.8/1194=11, 4103=9...(15) HB2 GLN 101 + HE21 GLN 401 OK 57 99 - 57 - 3.0/475=9, 3.0/1194=8...(17) HB3 PRO 58 - HE21 GLN 401 lone 7 97 - 8 - 4.0/163=1, 1.8/1194=1 HB3 PRO 58 - HE21 GLN 101 lone 7 97 - 7 - 4.0/163=1, 8256/3.5=1 QB GLU 99 - HE21 GLN 401 lone 6 87 - 7 - 2.5/476=2, ~478=2 QB GLU 99 - HE21 GLN 101 lone 5 87 - 6 - 2.5/476=2, ~478=2 HB2 GLU 125 - HE21 GLN 401 lone 4 100 - 4 - HB2 GLU 125 - HE21 GLN 101 lone 3 100 - 3 - HB3 PRO 97 - HE21 GLN 401 lone 2 60 - 4 - 3.0/3428=2 HB3 PRO 97 - HE21 GLN 101 lone 2 60 - 4 - 3.0/3428=2 HG LEU 68 - HE21 GLN 401 lone 1 73 - 2 - HG LEU 68 - HE21 GLN 101 lone 1 73 - 2 - QG PRO 126 - HE21 GLN 401 lone 1 100 - 1 - QG PRO 126 - HE21 GLN 101 lone 1 100 - 1 - HB2 GLU 41 - HE21 GLN 401 lone 1 96 - 1 - HB2 GLU 41 - HE21 GLN 101 lone 1 96 - 1 - QG PRO 38 - HE21 GLN 401 lone 0 87 - 1 - QB PRO 75 - HE21 GLN 401 lone 0 71 - 1 - QB PRO 75 - HE21 GLN 101 lone 0 71 - 1 - QG PRO 38 - HE21 GLN 101 lone 0 87 - 1 - HB3 PRO 38 - HE21 GLN 401 lone 0 90 - 0 - HB3 PRO 38 - HE21 GLN 101 lone 0 90 - 0 - Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 3.79 A): 6 out of 28 assignments used, quality = 0.93: HB3 GLN 101 + HE21 GLN 101 OK 71 87 - 81 - 4.5=61, 3.0/1194=15...(9) HB3 GLN 101 + HE21 GLN 401 OK 55 87 - 64 - 3.0/475=11, 3.0/1194=10...(16) HB3 PRO 98 + HE21 GLN 401 OK 17 83 - 20 - 2.3/3436=7, ~478=5...(6) HB3 PRO 98 + HE21 GLN 101 OK 15 83 - 18 - 2.3/3436=7, ~478=4...(6) HB VAL 104 + HE21 GLN 401 OK 12 100 - 12 - 3598/5.7=3, 4099/3.5=2...(4) HB VAL 104 + HE21 GLN 101 OK 11 100 - 11 - 3598/5.9=3, 4099/3.5=2...(4) HG LEU 93 - HE21 GLN 101 poor 8 63 - 13 - 3.0/1199=3, 4.3/1865=2...(5) HG LEU 93 - HE21 GLN 401 poor 8 63 - 13 - 3.0/1199=3, 4.3/455=2...(5) HB2 ARG 103 - HE21 GLN 401 lone 2 65 - 3 - 3.0/476=1 HB2 LEU 65 - HE21 GLN 401 lone 2 78 - 3 - HB2 LEU 65 - HE21 GLN 101 lone 2 78 - 2 - HB2 ARG 103 - HE21 GLN 101 lone 2 65 - 3 - QB GLU 76 - HE21 GLN 401 lone 2 78 - 2 - QB GLU 76 - HE21 GLN 101 lone 1 78 - 2 - QB ARG 123 - HE21 GLN 401 lone 1 100 - 1 - QB ARG 123 - HE21 GLN 101 lone 1 100 - 1 - HB2 PRO 109 - HE21 GLN 401 lone 1 78 - 2 - HB3 PRO 126 - HE21 GLN 401 lone 1 95 - 1 - HB2 PRO 109 - HE21 GLN 101 lone 1 78 - 2 - HB3 PRO 126 - HE21 GLN 101 lone 1 95 - 1 - QG PRO 75 - HE21 GLN 401 lone 1 87 - 1 - QG PRO 75 - HE21 GLN 101 lone 1 87 - 1 - QB ARG 70 - HE21 GLN 401 lone 1 97 - 1 - QB ARG 70 - HE21 GLN 101 lone 1 97 - 1 - 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 - 0 - HB3 GLU 81 - HE21 GLN 101 lone 0 60 - 0 - Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 5 out of 12 assignments used, quality = 0.92: HB2 LEU 96 + HE21 GLN 401 OK 59 93 - 63 - 3.1/1202=12, 3.1/1201=10...(16) HB2 LEU 96 + HE21 GLN 101 OK 57 93 - 61 - 3.1/1202=11, 3.1/1201=10...(15) HG12 ILE 100 + HE21 GLN 401 OK 29 85 - 34 - 1206/1.7=6, 4096/3.5=5...(10) HG12 ILE 100 + HE21 GLN 101 OK 27 85 - 32 - 1206/1.7=5, 4096/3.5=5...(10) HB3 LEU 122 + HE21 GLN 401 OK 10 97 - 11 - 1206/1.7=2, 4096/3.5=1...(4) HB3 LEU 122 - HE21 GLN 101 lone 10 97 - 10 - 1206/1.7=2, 4096/3.5=1...(4) QB ALA 63 - HE21 GLN 401 lone 2 98 - 2 - QB ALA 63 - HE21 GLN 101 lone 2 98 - 2 - QG ARG 74 - HE21 GLN 401 lone 2 63 - 2 - QG ARG 74 - HE21 GLN 101 lone 1 63 - 2 - ?HB3 LEU 73 - HE21 GLN 401 lone 1 54 - 1 - ?HB3 LEU 73 - HE21 GLN 101 lone 1 54 - 1 - Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 6 out of 10 assignments used, quality = 0.63: HB3 LEU 93 + HE21 GLN 101 OK 19 71 - 27 - 4.6/431=6, 2.9/1865=5...(7) HB3 LEU 93 + HE21 GLN 401 OK 18 71 - 26 - 4.6/431=5, 2.9/1865=5...(7) QB ALA 115 + HE21 GLN 401 OK 17 97 - 18 - 1207/1.7=8, 4.6/1658=3...(4) QB ALA 115 + HE21 GLN 101 OK 16 97 - 17 - 1207/1.7=7, 4.6/1658=3...(4) HG LEU 62 + HE21 GLN 401 OK 10 100 - 10 - 1207/1.7=5 HG LEU 62 + HE21 GLN 101 OK 10 100 - 10 - 1207/1.7=5 HB3 LEU 45 - HE21 GLN 401 lone 8 100 - 8 - 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 - 1207/1.7=1 ?HB3 LEU 73 - HE21 GLN 101 lone 2 77 - 2 - 1207/1.7=1 Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 6 out of 22 assignments used, quality = 0.95: HB3 LEU 96 + HE21 GLN 401 OK 47 78 - 61 - 3.1/1202=12, 1.8/1198=11...(15) HB3 LEU 96 + HE21 GLN 101 OK 46 78 - 59 - 3.1/1202=11, 1.8/1198=11...(14) QG2 ILE 100 + HE21 GLN 401 OK 43 100 - 43 - 1675=6, 4.3/481=5...(15) QG2 ILE 100 + HE21 GLN 101 OK 39 100 - 39 - 1675=6, 4.3/481=5...(14) QD1 ILE 100 + HE21 GLN 401 OK 32 87 - 37 - 2.1/1198=5, 3.0/1675=5...(12) QD1 ILE 100 + HE21 GLN 101 OK 30 87 - 35 - 2.1/1198=5, 3.0/1675=4...(12) QQG VAL 104 - HE21 GLN 401 OK 17 68 - 25 - 3596/3.5=5, 3597/5.7=4...(10) QQG VAL 104 - HE21 GLN 101 OK 16 68 - 23 - 3596/3.5=5, 3597/5.9=4...(8) QG2 VAL 77 - HE21 GLN 401 OK 12 96 - 13 - 2777/3.5=6, 4093/3.5=1 QG1 VAL 88 - HE21 GLN 401 OK 12 98 - 12 - 2779/3.5=2, 8193/1201=1...(4) QG1 VAL 88 - HE21 GLN 101 OK 11 98 - 11 - 2779/3.5=1, 8193/1201=1 QG2 VAL 77 - HE21 GLN 101 OK 11 96 - 11 - 2777/3.5=5 QG1 VAL 77 - HE21 GLN 401 lone 10 100 - 10 - 2779/3.5=2 QG1 VAL 77 - HE21 GLN 101 lone 9 100 - 9 - 2779/3.5=2 QD1 LEU 122 - HE21 GLN 401 lone 4 60 - 7 - 3.1/1198=2, ~1206=1 QD1 LEU 122 - HE21 GLN 101 lone 4 60 - 7 - 3.1/1198=2 ?HB3 LEU 73 - HE21 GLN 401 lone 4 100 - 4 - QD2 LEU 118 - HE21 GLN 401 lone 4 89 - 4 - ?HB3 LEU 73 - HE21 GLN 101 lone 3 100 - 3 - QD2 LEU 118 - HE21 GLN 101 lone 3 89 - 4 - QD2 LEU 86 - HE21 GLN 401 lone 2 99 - 2 - QD2 LEU 86 - HE21 GLN 101 lone 2 99 - 2 - Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 96 + HE21 GLN 401 OK 83 100 - 83 - 2.1/1202=17, 1209/1.7=13...(26) QD1 LEU 96 + HE21 GLN 101 OK 81 100 - 81 - 2.1/1202=17, 1209/1.7=13...(27) ?HB3 LEU 73 - HE21 GLN 401 OK 30 76 - 40 - 1209/1.7=6, 4092/3.5=6...(8) ?HB3 LEU 73 - HE21 GLN 101 OK 27 76 - 36 - 1209/1.7=6, 4092/3.5=5...(7) Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + HE21 GLN 401 OK 73 92 - 80 - 2.1/1201=16, 3505/3.5=13...(26) QD2 LEU 96 + HE21 GLN 101 OK 72 92 - 78 - 2.1/1201=16, 3505/3.5=13...(25) 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 - 3.5=100 HG2 GLN 101 + HE22 GLN 401 OK 63 100 - 63 - 1194/1.7=12, 4106=9...(16) HB2 PRO 98 - HE22 GLN 401 OK 15 78 - 19 - 2.3/478=5, ~3436=5...(5) HB2 PRO 98 - HE22 GLN 101 OK 13 78 - 17 - 2.3/478=5, ~3436=5...(5) HB2 PRO 58 - HE22 GLN 401 lone 6 90 - 7 - 1194/1.7=1 HB2 PRO 58 - HE22 GLN 101 lone 6 90 - 6 - 1194/1.7=1 HG2 GLU 67 - HE22 GLN 401 lone 5 100 - 5 - 2471=1 HG2 GLU 67 - HE22 GLN 101 lone 5 100 - 5 - 2471=1 QG GLN 105 - HE22 GLN 401 lone 4 76 - 6 - 4087/3.5=1 QG GLN 105 - HE22 GLN 101 lone 4 76 - 5 - HG2 GLU 76 - HE22 GLN 401 lone 2 97 - 2 - HG2 GLU 76 - HE22 GLN 101 lone 2 97 - 2 - HG3 GLU 60 - HE22 GLN 401 lone 1 76 - 2 - HG3 GLU 60 - HE22 GLN 101 lone 1 76 - 2 - HG2 GLU 114 - HE22 GLN 401 lone 1 95 - 1 - HG2 GLU 114 - HE22 GLN 101 lone 1 95 - 1 - 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 0 60 - 1 - HG2 GLU 60 - HE22 GLN 101 lone 0 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 - 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 77 95 - 81 - 4.5=58, 437/3.5=13...(11) HG3 GLN 101 + HE22 GLN 401 OK 63 98 - 65 - 1.8/1203=11, 4100=11...(15) HB2 GLN 101 + HE22 GLN 401 OK 60 95 - 64 - 3.0/477=9, 3.0/1203=8...(18) QB GLU 99 - HE22 GLN 401 lone 8 100 - 8 - 2.5/478=3, ~476=2 QB GLU 99 - HE22 GLN 101 lone 7 100 - 7 - 2.5/478=3, ~476=2 HB2 GLU 125 - HE22 GLN 401 lone 4 92 - 4 - HB3 PRO 97 - HE22 GLN 401 lone 4 98 - 4 - ~3428=2 HB2 GLU 125 - HE22 GLN 101 lone 3 92 - 3 - HB3 PRO 97 - HE22 GLN 101 lone 3 98 - 3 - ~3428=2 HG LEU 68 - HE22 GLN 401 lone 2 100 - 2 - HG LEU 68 - HE22 GLN 101 lone 2 100 - 2 - HB2 GLU 41 - HE22 GLN 401 lone 1 99 - 1 - HB2 GLU 41 - HE22 GLN 101 lone 1 99 - 1 - QG PRO 38 - HE22 GLN 401 lone 1 100 - 1 - QG PRO 126 - HE22 GLN 401 lone 1 73 - 1 - QG PRO 38 - HE22 GLN 101 lone 1 100 - 1 - QG PRO 126 - HE22 GLN 101 lone 1 73 - 1 - HB2 GLU 113 - HE22 GLN 401 lone 1 65 - 1 - HB2 GLU 113 - HE22 GLN 101 lone 1 65 - 1 - 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 88 90 - 97 - 4.5=92, 3511/3.5=15...(11) HB3 GLN 101 + HE22 GLN 401 OK 66 90 - 73 - 3.0/477=12, 3.0/4100=11...(18) HB2 LEU 93 - HE22 GLN 101 OK 24 100 - 24 - 4.6/433=6, ~1199=4...(7) HB2 LEU 93 - HE22 GLN 401 OK 23 100 - 23 - 4.6/433=6, ~1199=4...(7) HG LEU 122 - HE22 GLN 401 lone 6 100 - 6 - 3.0/1206=2, ~1198=1 HB3 GLU 125 - HE22 GLN 401 lone 6 100 - 6 - HG LEU 122 - HE22 GLN 101 lone 6 100 - 6 - 3.0/1206=1, ~1198=1 HB3 GLU 125 - HE22 GLN 101 lone 5 100 - 5 - HB3 ARG 103 - HE22 GLN 401 lone 3 87 - 3 - 3.0/478=1 HB3 ARG 103 - HE22 GLN 101 lone 3 87 - 3 - 3.0/478=1 HB2 LEU 65 - HE22 GLN 401 lone 3 96 - 3 - HB2 LEU 65 - HE22 GLN 101 lone 3 96 - 3 - HG LEU 118 - HE22 GLN 401 lone 2 100 - 2 - HG LEU 118 - HE22 GLN 101 lone 2 100 - 2 - HB2 ARG 74 - HE22 GLN 401 lone 1 95 - 1 - HB2 ARG 74 - HE22 GLN 101 lone 1 95 - 1 - HB3 GLU 113 - HE22 GLN 401 lone 1 90 - 1 - HB3 GLU 113 - HE22 GLN 101 lone 1 90 - 1 - QB ARG 46 - HE22 GLN 401 lone 1 97 - 1 - QB ARG 46 - HE22 GLN 101 lone 1 97 - 1 - HB3 GLU 81 - HE22 GLN 401 lone 1 100 - 1 - HB3 GLU 81 - HE22 GLN 101 lone 1 100 - 1 - HB3 PRO 112 - HE22 GLN 401 lone 1 68 - 1 - HB3 PRO 112 - HE22 GLN 101 lone 1 68 - 1 - Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 5 out of 14 assignments used, quality = 0.90: HB2 LEU 96 + HE22 GLN 401 OK 51 81 - 63 - 1198/1.7=12, ~1202=10...(17) HB2 LEU 96 + HE22 GLN 101 OK 49 81 - 61 - 1198/1.7=12, ~1202=10...(15) HG12 ILE 100 + HE22 GLN 401 OK 34 96 - 36 - 1198/1.7=6, 4096/3.5=6...(10) HG12 ILE 100 + HE22 GLN 101 OK 32 96 - 33 - 4096/3.5=6, 1198/1.7=6...(10) HB3 LEU 122 + HE22 GLN 401 OK 11 100 - 10 - 1198/1.7=2, 4096/3.5=2 HB3 LEU 122 - HE22 GLN 101 lone 10 100 - 10 - 1198/1.7=2, 4096/3.5=1 QG ARG 74 - HE22 GLN 401 lone 2 81 - 3 - QB ALA 63 - HE22 GLN 401 lone 2 90 - 2 - QB ALA 63 - HE22 GLN 101 lone 2 90 - 2 - QG ARG 74 - HE22 GLN 101 lone 2 81 - 3 - QG ARG 66 - HE22 GLN 401 lone 2 68 - 3 - QG ARG 66 - HE22 GLN 101 lone 2 68 - 2 - ?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 = 0.25: QB ALA 115 - HE22 GLN 401 OK 14 100 - 14 - 1199/1.7=7, 3.7/482=3 QB ALA 115 - HE22 GLN 101 OK 13 100 - 13 - 1199/1.7=7, 3.7/482=3 HG LEU 62 - HE22 GLN 401 lone 8 99 - 8 - 1199/1.7=4 HG LEU 62 - HE22 GLN 101 lone 8 99 - 8 - 1199/1.7=4 HB3 LEU 45 - HE22 GLN 401 lone 7 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): 4 out of 20 assignments used, quality = 0.95: HB3 LEU 96 + HE22 GLN 401 OK 62 90 - 68 - ~1202=11, 3.1/1209=11...(16) HB3 LEU 96 + HE22 GLN 101 OK 60 90 - 67 - ~1202=11, 3.1/1209=11...(15) QG2 ILE 100 + HE22 GLN 401 OK 43 100 - 43 - 1675/1.7=8, 4.3/482=6...(12) QG2 ILE 100 + HE22 GLN 101 OK 39 100 - 39 - 1675/1.7=8, 4.3/482=6...(11) QD1 ILE 100 - HE22 GLN 401 OK 28 73 - 38 - 2.1/1206=7, ~1675=5...(11) QD1 ILE 100 - HE22 GLN 101 OK 26 73 - 35 - 2.1/1206=6, ~1675=5...(11) QG2 VAL 77 - HE22 GLN 401 OK 12 87 - 14 - 2777/3.5=6, 1200/1.7=1 QG1 VAL 88 - HE22 GLN 401 OK 12 100 - 12 - 2779/3.5=2, 1200/1.7=1...(4) QG2 VAL 77 - HE22 GLN 101 OK 11 87 - 13 - 2777/3.5=6, 1200/1.7=1 QG1 VAL 77 - HE22 GLN 401 OK 11 100 - 11 - 2779/3.5=3, 1200/1.7=1...(5) QG1 VAL 88 - HE22 GLN 101 OK 11 100 - 11 - 2779/3.5=2, 1200/1.7=1...(4) QG1 VAL 77 - HE22 GLN 101 OK 10 100 - 10 - 2779/3.5=3, 1200/1.7=1 QD2 LEU 118 - HE22 GLN 401 lone 4 97 - 4 - ?HB3 LEU 73 - HE22 GLN 401 lone 4 100 - 4 - QD2 LEU 118 - HE22 GLN 101 lone 4 97 - 4 - ?HB3 LEU 73 - HE22 GLN 101 lone 4 100 - 3 - QD2 LEU 86 - HE22 GLN 401 lone 2 93 - 3 - QD2 LEU 86 - HE22 GLN 101 lone 2 93 - 2 - QD1 LEU 118 - HE22 GLN 401 lone 2 63 - 3 - QD1 LEU 118 - HE22 GLN 101 lone 2 63 - 3 - Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 96 + HE22 GLN 401 OK 82 99 - 83 - 1201/1.7=17, ~1202=15...(26) QD1 LEU 96 + HE22 GLN 101 OK 80 99 - 81 - 1201/1.7=16, ~1202=15...(24) ?HB3 LEU 73 - HE22 GLN 401 OK 30 77 - 39 - 1201/1.7=7, 4092/3.5=7...(8) ?HB3 LEU 73 - HE22 GLN 101 OK 27 77 - 34 - 1201/1.7=6, 4092/3.5=6...(8) Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 12 assignments used, quality = 0.95: QB ALA 102 + H ALA 102 OK 95 97 - 97 - 2.9=97, 1794/4.7=4, 1793/4.7=2 QB ALA 102 - H ALA 402 OK 31 97 - 32 - 1795=9, 2.1/1593=4...(12) HB3 LEU 118 - H ALA 402 lone 3 97 - 3 - QB ALA 42 - H ALA 402 lone 3 95 - 3 - QB ALA 42 - H ALA 102 lone 3 95 - 3 - HB3 LEU 118 - H ALA 102 lone 2 97 - 2 - QB ALA 55 - H ALA 402 lone 2 76 - 2 - QB ALA 55 - H ALA 102 lone 2 76 - 2 - HG3 ARG 78 - H ALA 402 lone 1 76 - 1 - ?HB3 LEU 73 - H ALA 402 lone 1 69 - 1 - ?HB3 LEU 73 - H ALA 102 lone 0 69 - 1 - HG3 ARG 78 - H ALA 102 lone 0 76 - 1 - Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.03 A): 8 out of 20 assignments used, quality = 0.94: QQG VAL 104 + H ALA 402 OK 40 96 - 42 - 3597/3.6=9, 3593/2.9=8...(14) QQG VAL 104 + H ALA 102 OK 37 96 - 39 - 3597/3.6=9, 3593/2.9=8...(12) QG2 ILE 100 + H ALA 402 OK 35 90 - 39 - 4.3/467=8, 3.2/3497=7...(12) QD1 ILE 100 + H ALA 402 OK 34 100 - 34 - 4.2/3497=6, 3489/4.6=5...(13) QG2 ILE 100 + H ALA 102 OK 31 90 - 35 - 4.3/467=9, 3.2/3497=6...(9) QD1 ILE 100 + H ALA 102 OK 31 100 - 31 - 4.2/3497=5, 3489/4.7=5...(12) QG2 VAL 77 + H ALA 402 OK 12 100 - 12 - 2777/4.9=4, 2.1/8206=3 QD1 LEU 122 + H ALA 402 OK 11 92 - 12 - 3994/4.5=3, 1586/3.0=2...(4) QD1 LEU 122 - H ALA 102 poor 10 92 - 11 - 3994/4.7=3, 1586/3.0=2...(4) QG1 VAL 88 - H ALA 402 poor 9 76 - 12 - 8206=3, 4.1/457=2 QG1 VAL 88 - H ALA 102 poor 8 76 - 10 - 8206=3, 4.1/457=1 QG1 VAL 77 - H ALA 402 lone 8 85 - 9 - 8206=3, 2779/4.9=1 QG2 VAL 77 - H ALA 102 lone 8 100 - 8 - 2.1/8206=2 QD2 LEU 122 - H ALA 402 lone 7 90 - 8 - ~4017=2, 2.1/1214=1, ~1586=1 QD2 LEU 122 - H ALA 102 lone 6 90 - 7 - ~4017=1, 2.1/1214=1 QG1 VAL 77 - H ALA 102 lone 6 85 - 7 - 8206=3 QD2 LEU 86 - H ALA 402 lone 4 99 - 4 - 3078/4.5=1 QD2 LEU 86 - H ALA 102 lone 4 99 - 4 - 3078/4.7=1 ?HB3 LEU 73 - H ALA 402 lone 3 100 - 3 - ?HB3 LEU 73 - H ALA 102 lone 3 100 - 3 - Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.17 A): 4 out of 4 assignments used, quality = 0.88: QD1 LEU 96 + H ALA 402 OK 58 93 - 62 - 3331/3.6=20, 4092/4.9=11...(14) QD1 LEU 96 + H ALA 102 OK 50 93 - 54 - 3331/3.6=20, 3513/4.4=10...(14) ?HB3 LEU 73 + H ALA 402 OK 27 78 - 35 - 4092/4.9=6, 3500/3.6=6...(8) ?HB3 LEU 73 + H ALA 102 OK 21 78 - 27 - 3500/3.6=5, 3513/4.4=5...(7) Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 4 out of 22 assignments used, quality = 0.95: HB2 GLN 101 + H ALA 102 OK 60 100 - 60 - 4.4=38, 1.8/3530=10...(11) HG3 GLN 101 + H ALA 402 OK 54 100 - 54 - 4089/3.6=8, 4104=7...(17) HG3 GLN 101 + H ALA 102 OK 51 100 - 51 - 4089/3.6=10, 3.0/3533=9...(14) HB2 GLN 101 + H ALA 402 OK 50 100 - 50 - 3533=9, 1.8/1214=8...(16) QB GLU 99 - H ALA 402 OK 13 97 - 14 - 4.0/458=4, 2.5/2033=4 QB GLU 99 - H ALA 102 OK 12 97 - 13 - 2.5/2033=3, 4.0/458=3 HB3 PRO 97 - H ALA 402 poor 9 78 - 12 - 2.3/483=10 HB3 PRO 97 - H ALA 102 lone 6 78 - 8 - 2.3/483=7 QG PRO 38 - H ALA 402 lone 5 97 - 5 - 1526/2.9=2, ~1517=1 QG PRO 38 - H ALA 102 lone 5 97 - 5 - 1526/2.9=2, ~1517=1 HB2 GLU 125 - H ALA 402 lone 5 100 - 4 - 435/3.6=1 HB2 GLU 125 - H ALA 102 lone 4 100 - 4 - HB3 PRO 58 - H ALA 402 lone 3 87 - 3 - HB3 PRO 38 - H ALA 402 lone 3 76 - 4 - ~1517=2, ~1526=1 HB3 PRO 38 - H ALA 102 lone 3 76 - 4 - ~1517=2, ~1526=1 HB3 PRO 58 - H ALA 102 lone 2 87 - 3 - HG LEU 68 - H ALA 402 lone 2 89 - 2 - HG LEU 68 - H ALA 102 lone 1 89 - 2 - HB2 GLU 41 - H ALA 402 lone 1 100 - 1 - HB2 GLU 41 - H ALA 102 lone 1 100 - 1 - QG PRO 126 - H ALA 402 lone 1 97 - 1 - QG PRO 126 - H ALA 102 lone 1 97 - 1 - Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 4 out of 24 assignments used, quality = 0.88: HB3 GLN 101 + H ALA 102 OK 66 97 - 68 - 4.4=46, 1.8/3533=13...(12) HB3 GLN 101 + H ALA 402 OK 55 97 - 56 - 3530=9, 1.8/3533=9...(17) HB VAL 104 + H ALA 402 OK 12 71 - 17 - 1.9/1211=4, ~3593=3...(5) HB VAL 104 + H ALA 102 OK 11 71 - 16 - ~3593=3, 1.9/1211=3...(5) HB2 LEU 65 - H ALA 402 lone 9 99 - 9 - 3.1/8291=6 HB2 LEU 65 - H ALA 102 lone 9 99 - 9 - 3.1/8291=6 HB3 ARG 103 - H ALA 102 lone 7 73 - 10 - 3.8/230=6, ~3558=2 HB3 ARG 103 - H ALA 402 lone 6 73 - 8 - 3.8/458=4, 3566/4.5=2, ~3558=2 HG LEU 122 - H ALA 402 lone 6 99 - 6 - 4017/2.9=2 HG LEU 122 - H ALA 102 lone 5 99 - 5 - 4017/2.9=2 HB3 GLU 125 - H ALA 402 lone 5 100 - 5 - HB2 ARG 74 - H ALA 402 lone 5 85 - 5 - ~1589=1, 3.0/2670=1 HB3 GLU 125 - H ALA 102 lone 4 100 - 4 - HB2 ARG 74 - H ALA 102 lone 4 85 - 5 - ~1589=1, 3.0/2670=1 HG LEU 118 - H ALA 402 lone 3 99 - 3 - HG LEU 118 - H ALA 102 lone 3 99 - 3 - HB2 LEU 93 - H ALA 402 lone 2 97 - 2 - HB2 LEU 93 - H ALA 102 lone 2 97 - 2 - QB ARG 46 - H ALA 402 lone 1 90 - 1 - QB ARG 46 - H ALA 102 lone 1 90 - 1 - HB3 GLU 81 - H ALA 402 lone 1 100 - 1 - HB3 GLU 81 - H ALA 102 lone 1 100 - 1 - HB3 GLU 113 - H ALA 402 lone 0 78 - 0 - HB3 GLU 113 - H ALA 102 lone 0 78 - 0 - Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.35 A): 6 out of 20 assignments used, quality = 0.88: QG GLN 105 + H GLN 105 OK 63 98 - 64 - 4.4=43, 2.1/3603=18...(6) QG GLN 105 + H GLN 405 OK 41 98 - 42 - 3605=8, 2.1/3603=8...(13) HB2 PRO 98 + H GLN 405 OK 14 99 - 14 - 1.8/1217=3, 2.3/513=2...(6) HB2 PRO 98 + H GLN 105 OK 14 99 - 14 - 1.8/1217=3, 2.3/513=2...(6) HG2 GLN 101 + H GLN 105 OK 14 89 - 16 - 3.9/516=4, 3596/3.5=3, 3605=2 HG2 GLN 101 + H GLN 405 OK 14 89 - 16 - 3.9/516=4, 3596/3.7=3, 3605=2 HG2 GLU 60 - H GLN 405 lone 9 92 - 9 - 2245=2, 3.0/1217=2, 1.8/2239=2 HB2 PRO 58 - H GLN 405 lone 8 100 - 8 - HB2 PRO 58 - H GLN 105 lone 8 100 - 8 - HG2 GLU 60 - H GLN 105 lone 8 92 - 8 - 2245=2, 3.0/1217=2, 1.8/2239=1 HG2 GLU 114 - H GLN 105 lone 4 100 - 4 - HG2 GLU 114 - H GLN 405 lone 4 100 - 4 - HG2 GLU 67 - H GLN 105 lone 3 89 - 3 - HG2 GLU 67 - H GLN 405 lone 3 89 - 3 - HG2 GLU 85 - H GLN 405 lone 2 100 - 2 - HG2 GLU 85 - H GLN 105 lone 2 100 - 2 - HG2 GLU 76 - H GLN 405 lone 2 100 - 2 - HG2 GLU 76 - H GLN 105 lone 2 100 - 2 - HG2 GLU 81 - H GLN 105 lone 1 68 - 1 - HG2 GLU 81 - H GLN 405 lone 1 68 - 1 - Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 4 out of 32 assignments used, quality = 0.88: QB GLN 105 + H GLN 105 OK 75 100 - 75 - 3.3=67, 2.1/3605=8...(7) QB GLN 105 + H GLN 405 OK 38 100 - 39 - 3603=8, 2.5/3602=5...(17) HG2 PRO 109 + H GLN 105 OK 11 99 - 11 - 2.3/4085=4, 2.3/516=3 HG2 PRO 109 + H GLN 405 OK 11 99 - 11 - 2.3/4085=4, 2.3/516=3 HG3 PRO 98 - H GLN 105 lone 8 100 - 9 - 2.3/1217=2, 2.3/1215=1 HG3 PRO 98 - H GLN 405 lone 8 100 - 9 - 2.3/1217=2, 2.3/1215=1 QB GLN 59 - H GLN 405 lone 7 96 - 8 - 2212=2, 2.5/2220=1 QB GLN 59 - H GLN 105 lone 7 96 - 7 - 2212=2 HB2 PRO 112 - H GLN 405 lone 7 100 - 7 - 3.0/513=1 HB2 PRO 112 - H GLN 105 lone 7 100 - 7 - 3.0/513=1 HB2 GLU 60 - H GLN 405 lone 4 63 - 7 - 1.8/1217=2, 3.0/2245=1 HB2 GLU 60 - H GLN 105 lone 4 63 - 6 - 1.8/1217=2 HB3 PRO 58 - H GLN 405 lone 4 76 - 5 - HB3 PRO 58 - H GLN 105 lone 3 76 - 5 - HG3 PRO 97 - H GLN 105 lone 3 100 - 3 - HG3 PRO 97 - H GLN 405 lone 3 100 - 3 - HB2 LEU 118 - H GLN 105 lone 3 76 - 4 - 3595/3.5=1 HB2 LEU 118 - H GLN 405 lone 3 76 - 4 - 3595/3.7=1 QB PRO 75 - H GLN 405 lone 3 98 - 3 - QB PRO 75 - H GLN 105 lone 3 98 - 3 - QB GLU 114 - H GLN 105 lone 3 90 - 3 - QB GLU 114 - H GLN 405 lone 3 90 - 3 - QB GLU 67 - H GLN 105 lone 2 73 - 3 - QB GLU 67 - H GLN 405 lone 2 73 - 3 - HG3 PRO 40 - H GLN 405 lone 1 95 - 1 - HG3 PRO 40 - H GLN 105 lone 1 95 - 1 - QG PRO 126 - H GLN 405 lone 1 57 - 2 - 2.2/4085=1 QG PRO 126 - H GLN 105 lone 1 57 - 2 - 2.2/4085=1 QB GLU 85 - H GLN 405 lone 1 71 - 1 - QB GLU 85 - H GLN 105 lone 1 71 - 1 - HB3 PRO 38 - H GLN 405 lone 1 87 - 1 - HB3 PRO 38 - H GLN 105 lone 1 87 - 1 - Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 8 out of 30 assignments used, quality = 0.66: HB2 PRO 109 + H GLN 105 OK 14 96 - 15 - 4085=5, 3.0/516=4...(4) HB2 PRO 109 + H GLN 405 OK 14 96 - 15 - 4085=5, 3.0/516=4...(4) HG LEU 93 + H GLN 105 OK 13 99 - 13 - 2.1/3295=4, 2.1/3301=3...(4) HG LEU 93 + H GLN 405 OK 13 99 - 13 - 2.1/3295=4, 2.1/3301=3...(4) HB2 ARG 103 + H GLN 405 OK 12 99 - 13 - 4.3/637=5, 3.8/495=3...(4) HB2 ARG 103 + H GLN 105 OK 12 99 - 12 - 4.3/637=6, 3.8/495=3, 3543/3.5=2 HB3 PRO 98 + H GLN 405 OK 10 93 - 11 - 2.3/513=2, 1.8/1215=2 HB3 PRO 98 + H GLN 105 OK 10 93 - 11 - 2.3/513=2, 1.8/1215=2 HB3 GLU 60 - H GLN 405 lone 10 100 - 9 - 2251=3, 3.0/2245=1...(5) HB3 GLU 60 - H GLN 105 lone 8 100 - 8 - 2251=2, 3.0/2245=1, 3.0/2239=1 HB3 PRO 126 - H GLN 105 lone 3 81 - 4 - 4085=1 HB3 PRO 126 - H GLN 405 lone 3 81 - 4 - 4085=1 QG PRO 75 - H GLN 405 lone 3 90 - 3 - QG PRO 75 - H GLN 105 lone 3 90 - 3 - QB ARG 70 - H GLN 405 lone 2 73 - 3 - 3.2/494=2 QB ARG 70 - H GLN 105 lone 2 73 - 3 - 3.2/494=2 QB GLU 76 - H GLN 405 lone 1 96 - 1 - QB GLU 76 - H GLN 105 lone 1 96 - 1 - QB GLN 82 - H GLN 105 lone 1 100 - 1 - QB GLN 82 - H GLN 405 lone 1 100 - 1 - HB2 GLU 113 - H GLN 105 lone 1 93 - 1 - HB2 GLU 113 - H GLN 405 lone 1 93 - 1 - HB2 GLU 81 - H GLN 405 lone 1 97 - 1 - HB2 GLU 81 - H GLN 105 lone 1 97 - 1 - QB GLU 54 - H GLN 405 lone 0 92 - 1 - QB GLU 54 - H GLN 105 lone 0 92 - 1 - QB ARG 123 - H GLN 105 lone 0 60 - 1 - QB ARG 123 - H GLN 405 lone 0 60 - 1 - HB2 GLU 53 - H GLN 105 lone 0 60 - 1 - HB2 GLU 53 - H GLN 405 lone 0 60 - 1 - Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 4.46 A): 2 out of 8 assignments used, quality = 0.64: QB ALA 102 + H GLN 105 OK 40 97 - 42 - 2.1/1594=13, 3593/3.5=8...(10) QB ALA 102 + H GLN 405 OK 40 97 - 41 - 2.1/1594=13, 3593/3.7=7...(10) QB ALA 55 - H GLN 405 lone 8 100 - 8 - 3593/3.7=1, 1709/4.4=1 QB ALA 55 - H GLN 105 lone 8 100 - 8 - 3593/3.5=1, 1709/4.4=1 QB ALA 42 - H GLN 105 lone 4 99 - 4 - QB ALA 42 - H GLN 405 lone 4 99 - 4 - ?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 = 0.94: QQG VAL 104 + H GLN 105 OK 88 100 - 88 - 3.5=79, 3601/3.0=11...(7) QQG VAL 104 + H GLN 405 OK 48 100 - 49 - 3581=9, 2.8/637=8...(13) QG2 ILE 100 - H GLN 405 lone 8 76 - 10 - 1676/4.7=2, 4.0/495=2, 452/3.6=1 QG2 ILE 100 - H GLN 105 lone 7 76 - 10 - 1676/4.7=2, 4.0/495=2, 452/3.6=1 QD1 ILE 100 - H GLN 405 lone 7 100 - 7 - 452/3.6=1, 5.0/495=1 QD1 ILE 100 - H GLN 105 lone 7 100 - 7 - 452/3.6=1, 5.0/495=1 QG2 VAL 77 - H GLN 405 lone 5 98 - 5 - 2.1/8195=1 QG2 VAL 77 - H GLN 105 lone 5 98 - 5 - 2.1/8195=1 QD1 LEU 122 - H GLN 405 lone 3 99 - 3 - QD1 LEU 122 - H GLN 105 lone 3 99 - 3 - QG1 VAL 77 - H GLN 405 lone 3 68 - 4 - QG1 VAL 77 - H GLN 105 lone 3 68 - 4 - ?HB3 LEU 73 - H GLN 405 lone 3 100 - 3 - ?HB3 LEU 73 - H GLN 105 lone 3 100 - 3 - QD2 LEU 122 - H GLN 405 lone 3 98 - 3 - QD2 LEU 122 - H GLN 105 lone 3 98 - 3 - QD2 LEU 86 - H GLN 405 lone 2 95 - 2 - QD2 LEU 86 - H GLN 105 lone 2 95 - 2 - Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 4.70 A): 4 out of 4 assignments used, quality = 0.86: QD1 LEU 96 + H GLN 105 OK 56 99 - 56 - 3591/3.5=16, 3359=13...(16) QD1 LEU 96 + H GLN 405 OK 55 99 - 56 - 3591/3.7=15, 3359=13...(16) ?HB3 LEU 73 + H GLN 405 OK 17 77 - 22 - 3591/3.7=6, 3590/3.6=4...(4) ?HB3 LEU 73 + H GLN 105 OK 17 77 - 22 - 3591/3.5=6, 725/4.7=4...(4) Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 2 out of 20 assignments used, quality = 0.94: QG GLN 105 + HE21 GLN 105 OK 90 90 - 100 - 2.3=100 QG GLN 105 + HE21 GLN 405 OK 35 90 - 40 - 2.3/635=7, 1228/1.7=6...(15) HG2 GLN 101 - HE21 GLN 405 OK 11 97 - 11 - ~1229=2, 1228/1.7=2, ~4100=1 HG2 GLN 101 - HE21 GLN 105 OK 11 97 - 11 - ~1229=2, 1228/1.7=2, ~4100=1 HB2 PRO 58 - HE21 GLN 405 lone 7 98 - 8 - ~1229=1, 1228/1.7=1 HB2 PRO 58 - HE21 GLN 105 lone 7 98 - 7 - ~1229=1, 1228/1.7=1 HB2 PRO 98 - HE21 GLN 405 lone 6 92 - 7 - 1228/1.7=1 HB2 PRO 98 - HE21 GLN 105 lone 6 92 - 7 - 1228/1.7=1 HG2 GLU 114 - HE21 GLN 405 lone 2 99 - 2 - HG2 GLU 114 - HE21 GLN 105 lone 2 99 - 2 - HG2 GLU 60 - HE21 GLN 405 lone 2 78 - 2 - HG2 GLU 60 - HE21 GLN 105 lone 1 78 - 2 - HG2 GLU 67 - HE21 GLN 405 lone 1 97 - 1 - HG2 GLU 67 - HE21 GLN 105 lone 1 97 - 1 - HG2 GLU 85 - HE21 GLN 405 lone 1 99 - 1 - HG2 GLU 85 - HE21 GLN 105 lone 1 99 - 1 - HG2 GLU 76 - HE21 GLN 405 lone 1 100 - 1 - HG2 GLU 76 - HE21 GLN 105 lone 1 100 - 1 - HG3 GLU 60 - HE21 GLN 405 lone 1 57 - 1 - HG3 GLU 60 - HE21 GLN 105 lone 1 57 - 1 - Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 2 out of 28 assignments used, quality = 0.99: QB GLN 105 + HE21 GLN 105 OK 97 97 - 100 - 4.0=100 QB GLN 105 + HE21 GLN 405 OK 45 97 - 47 - 2.1/1221=8, 463/2.3=8...(13) HB2 GLN 101 - HE21 GLN 405 poor 9 63 - 15 - 1229/1.7=3, ~1229=3...(6) HB2 GLN 101 - HE21 GLN 105 poor 9 63 - 15 - 1229/1.7=3, ~1229=3...(6) HB3 PRO 58 - HE21 GLN 405 lone 9 97 - 9 - 1.8/1221=2, 1229/1.7=2...(4) HB3 PRO 58 - HE21 GLN 105 lone 9 97 - 9 - 1.8/1221=2, 1229/1.7=2...(4) HB2 PRO 112 - HE21 GLN 405 lone 6 95 - 6 - 3.0/496=1, 2.3/517=1 HB2 PRO 112 - HE21 GLN 105 lone 6 95 - 6 - 3.0/496=1, 2.3/517=1 HG3 PRO 98 - HE21 GLN 405 lone 5 89 - 5 - 2.3/1221=1 HG3 PRO 98 - HE21 GLN 105 lone 5 89 - 5 - 2.3/1221=1 QB PRO 75 - HE21 GLN 405 lone 2 100 - 2 - QB PRO 75 - HE21 GLN 105 lone 2 100 - 2 - HG2 PRO 109 - HE21 GLN 405 lone 2 81 - 2 - HG2 PRO 109 - HE21 GLN 105 lone 2 81 - 2 - HG3 PRO 40 - HE21 GLN 405 lone 2 68 - 3 - 2.3/518=2 HG3 PRO 40 - HE21 GLN 105 lone 2 68 - 3 - 2.3/518=2 QB GLN 59 - HE21 GLN 405 lone 2 71 - 2 - QB GLN 59 - HE21 GLN 105 lone 2 71 - 2 - QB GLU 114 - HE21 GLN 405 lone 1 60 - 2 - QB GLU 114 - HE21 GLN 105 lone 1 60 - 2 - HB3 PRO 38 - HE21 GLN 405 lone 1 100 - 1 - HB3 PRO 38 - HE21 GLN 105 lone 1 100 - 1 - QG PRO 126 - HE21 GLN 405 lone 1 89 - 1 - QG PRO 126 - HE21 GLN 105 lone 1 89 - 1 - HG3 PRO 97 - HE21 GLN 405 lone 1 92 - 1 - HG3 PRO 97 - HE21 GLN 105 lone 1 92 - 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 = 0.56: QB ALA 102 + HE21 GLN 405 OK 34 87 - 39 - 2.1/1591=16, ~497=9...(8) QB ALA 102 + HE21 GLN 105 OK 33 87 - 39 - 2.1/1591=16, ~497=9...(8) QB ALA 55 - HE21 GLN 105 lone 3 100 - 3 - 1218/6.6=1 QB ALA 55 - HE21 GLN 405 lone 3 100 - 3 - 1218/6.7=1 QB ALA 42 - HE21 GLN 105 lone 2 92 - 2 - QB ALA 42 - HE21 GLN 405 lone 2 92 - 2 - QB ALA 115 - HE21 GLN 405 lone 2 76 - 2 - QB ALA 115 - HE21 GLN 105 lone 1 76 - 2 - ?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): 4 out of 18 assignments used, quality = 0.77: QD1 LEU 93 + HE21 GLN 105 OK 42 89 - 47 - 2.1/1342=14, 3297=11...(8) QD1 LEU 93 + HE21 GLN 405 OK 42 89 - 47 - 2.1/1342=14, 3297=11...(8) QG1 VAL 88 + HE21 GLN 405 OK 18 97 - 19 - 3.2/518=9, 1230/1.7=3...(5) QG1 VAL 88 + HE21 GLN 105 OK 18 97 - 19 - 3.2/518=9, 1230/1.7=3...(5) HB3 LEU 96 - HE21 GLN 405 lone 8 100 - 8 - 1230/1.7=2, 3600/3.9=2 HB3 LEU 96 - HE21 GLN 105 lone 7 100 - 7 - 1230/1.7=2, 3600/4.0=2 QD2 LEU 118 - HE21 GLN 405 lone 6 100 - 6 - 1230/1.7=1 QD2 LEU 118 - HE21 GLN 105 lone 5 100 - 5 - 1230/1.7=1 QG1 VAL 77 - HE21 GLN 405 lone 5 92 - 6 - 3600/3.9=1 QG1 VAL 77 - HE21 GLN 105 lone 5 92 - 5 - 3600/4.0=1 ?HB3 LEU 73 - HE21 GLN 405 lone 4 100 - 4 - QG2 ILE 100 - HE21 GLN 405 lone 4 87 - 5 - 3600/3.9=1 QD1 LEU 118 - HE21 GLN 405 lone 4 93 - 5 - QD1 LEU 118 - HE21 GLN 105 lone 4 93 - 5 - QG2 ILE 100 - HE21 GLN 105 lone 4 87 - 5 - ?HB3 LEU 73 - HE21 GLN 105 lone 4 100 - 4 - QD2 LEU 86 - HE21 GLN 405 lone 1 63 - 1 - QD2 LEU 86 - HE21 GLN 105 lone 1 63 - 1 - 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 - 3.7=100 QB GLN 105 - H GLY 406 OK 34 100 - 35 - 461/3.6=7, 3603/4.6=7...(11) HB2 PRO 112 - H GLY 406 OK 12 99 - 12 - 3.0/522=3, 3.0/524=2...(4) HB2 PRO 112 - H GLY 106 OK 12 99 - 12 - 3.0/522=2, 3.0/524=2...(4) HG3 PRO 98 - H GLY 406 poor 10 97 - 10 - 2.3/524=3, 3.8/522=2...(6) HG3 PRO 98 - H GLY 106 lone 9 97 - 10 - 2.3/524=2, 3.8/522=2...(5) QB GLN 59 - H GLY 406 lone 7 87 - 8 - 2212/4.6=2, 4.0/493=2, 459/3.6=2 QB GLN 59 - H GLY 106 lone 6 87 - 7 - 2212/4.7=2, 4.0/493=2, 459/3.6=1 HB3 PRO 58 - H GLY 406 lone 5 89 - 6 - 3.0/524=1 QB GLU 114 - H GLY 406 lone 5 78 - 6 - 3857/4.7=2, ~3606=1 HB3 PRO 58 - H GLY 106 lone 5 89 - 6 - 3.0/524=1 QB GLU 114 - H GLY 106 lone 5 78 - 6 - 3857/4.7=2, ~3606=1 QB PRO 75 - H GLY 406 lone 5 100 - 5 - 2.2/2714=2 QB PRO 75 - H GLY 106 lone 5 100 - 5 - 2.2/2714=2 HG2 PRO 109 - H GLY 406 lone 4 93 - 4 - 1216/4.6=1, 459/3.6=1 HG2 PRO 109 - H GLY 106 lone 4 93 - 4 - 1216/4.7=1, 459/3.6=1 HB2 LEU 118 - H GLY 406 lone 4 60 - 6 - ~3942=2, ~3937=2 HB2 LEU 118 - H GLY 106 lone 3 60 - 6 - ~3942=2, ~3937=2 HG3 PRO 97 - H GLY 406 lone 2 99 - 2 - HG3 PRO 97 - H GLY 106 lone 2 99 - 2 - HB3 PRO 38 - H GLY 406 lone 2 96 - 2 - HB3 PRO 38 - H GLY 106 lone 2 96 - 2 - QB GLU 67 - H GLY 406 lone 1 57 - 2 - QB GLU 67 - H GLY 106 lone 1 57 - 2 - QG PRO 126 - H GLY 406 lone 1 73 - 2 - QG PRO 126 - H GLY 106 lone 1 73 - 1 - HG3 PRO 40 - H GLY 406 lone 1 85 - 1 - HG3 PRO 40 - H GLY 106 lone 1 85 - 1 - Peak 1227 from n15no.peaks (2.38, 8.07, 106.66 ppm; 5.32 A): 6 out of 20 assignments used, quality = 0.92: QG GLN 105 + H GLY 106 OK 76 76 - 100 - 4.7=100 QG GLN 105 + H GLY 406 OK 28 76 - 38 - 460/3.6=7, 4.4/493=7...(9) HG2 GLN 101 + H GLY 406 OK 22 100 - 22 - 1.8/4104=3, 3.9/3525=3...(8) HG2 GLN 101 + H GLY 106 OK 21 100 - 21 - 1.8/4104=3, 3.9/3525=3...(7) HB2 PRO 98 + H GLY 406 OK 13 78 - 17 - 3.0/524=3, 3606/2.5=3...(7) HB2 PRO 98 + H GLY 106 OK 13 78 - 17 - 3.0/524=3, 3606/2.5=3...(7) HG2 GLU 114 - H GLY 406 lone 9 95 - 10 - 3868/4.7=3, 3606/2.5=2 HG2 GLU 114 - H GLY 106 lone 9 95 - 9 - 3868/4.7=3, 3606/2.5=2 HG2 GLU 85 - H GLY 406 lone 9 95 - 9 - 3039/4.7=3, 3606/2.5=2 HG2 GLU 85 - H GLY 106 lone 9 95 - 9 - 3039/4.7=3, 3606/2.5=2 HB2 PRO 58 - H GLY 406 lone 9 90 - 10 - 3.0/524=1, 1215/4.6=1...(6) HB2 PRO 58 - H GLY 106 lone 8 90 - 9 - 3.0/524=1, 460/3.6=1...(5) HG3 GLU 60 - H GLY 406 lone 4 76 - 6 - 5.1/493=2, 2239/4.6=2 HG2 GLU 60 - H GLY 406 lone 4 60 - 7 - 5.1/493=2, 2245/4.6=2, 460/3.6=1 HG3 GLU 60 - H GLY 106 lone 4 76 - 5 - 5.1/493=2, 2239/4.7=1 HG2 GLU 67 - H GLY 406 lone 4 100 - 4 - HG2 GLU 67 - H GLY 106 lone 4 100 - 4 - HG2 GLU 60 - H GLY 106 lone 4 60 - 6 - 5.1/493=2, 2245/4.7=1 HG2 GLU 76 - H GLY 406 lone 3 97 - 3 - HG2 GLU 76 - H GLY 106 lone 3 97 - 3 - Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 2 out of 20 assignments used, quality = 0.95: QG GLN 105 + HE22 GLN 105 OK 90 90 - 100 - 2.3=100 QG GLN 105 + HE22 GLN 405 OK 44 90 - 49 - 2.3/635=8, 1221/1.7=8...(16) HG2 GLN 101 - HE22 GLN 405 OK 17 97 - 18 - 1.8/1229=4, 3.0/1229=3...(4) HG2 GLN 101 - HE22 GLN 105 OK 17 97 - 17 - 1.8/1229=4, 3.0/1229=3...(4) HB2 PRO 58 - HE22 GLN 405 lone 9 98 - 9 - 1.8/1229=2, 1221/1.7=2 HB2 PRO 58 - HE22 GLN 105 lone 9 98 - 9 - 1.8/1229=2, 1221/1.7=2 HB2 PRO 98 - HE22 GLN 405 lone 8 92 - 9 - 1221/1.7=1, 2.3/497=1, 463/3.9=1 HB2 PRO 98 - HE22 GLN 105 lone 8 92 - 8 - 1221/1.7=1, 2.3/497=1, 463/4.0=1 HG2 GLU 114 - HE22 GLN 405 lone 2 99 - 2 - HG2 GLU 114 - HE22 GLN 105 lone 2 99 - 2 - HG2 GLU 60 - HE22 GLN 405 lone 2 78 - 3 - HG2 GLU 60 - HE22 GLN 105 lone 2 78 - 2 - HG2 GLU 85 - HE22 GLN 405 lone 1 99 - 1 - HG2 GLU 67 - HE22 GLN 105 lone 1 97 - 1 - HG2 GLU 85 - HE22 GLN 105 lone 1 99 - 1 - HG2 GLU 67 - HE22 GLN 405 lone 1 97 - 1 - HG2 GLU 76 - HE22 GLN 405 lone 1 100 - 1 - HG2 GLU 76 - HE22 GLN 105 lone 1 100 - 1 - 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): 0 out of 24 assignments used, low quality = 0.43: HG3 GLN 101 - HE22 GLN 405 OK 14 97 - 15 - 4100=4, 1.8/1228=3...(4) HG3 GLN 101 - HE22 GLN 105 OK 14 97 - 14 - 4100=4, 1.8/1228=3...(4) HB2 GLN 101 - HE22 GLN 405 OK 13 99 - 13 - 3.0/1228=3, 3.0/4100=3...(4) HB2 GLN 101 - HE22 GLN 105 OK 12 99 - 12 - 3.0/1228=3, 3.0/4100=3...(4) HB3 PRO 58 - HE22 GLN 405 lone 8 97 - 8 - 1.8/1228=2, ~1221=1...(4) HB3 PRO 58 - HE22 GLN 105 lone 8 97 - 8 - 1.8/1228=2, ~1221=1...(4) HG LEU 68 - HE22 GLN 105 lone 5 73 - 6 - ~2530=2, ~2523=1...(4) HG LEU 68 - HE22 GLN 405 lone 4 73 - 5 - ~2523=1, ~2530=1, ~2519=1 QB GLU 99 - HE22 GLN 405 lone 2 87 - 2 - QB GLU 99 - HE22 GLN 105 lone 2 87 - 2 - HB3 PRO 97 - HE22 GLN 405 lone 2 60 - 3 - ~3518=2 HB3 PRO 97 - HE22 GLN 105 lone 2 60 - 3 - ~3518=2 QB PRO 75 - HE22 GLN 405 lone 2 71 - 2 - QB PRO 75 - HE22 GLN 105 lone 2 71 - 2 - QG PRO 126 - HE22 GLN 405 lone 1 100 - 1 - QG PRO 126 - HE22 GLN 105 lone 1 100 - 1 - HB2 GLU 125 - HE22 GLN 405 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): 4 out of 18 assignments used, quality = 0.80: QD1 LEU 93 + HE22 GLN 105 OK 46 89 - 52 - 2.1/1231=14, 3297/1.7=12...(9) QD1 LEU 93 + HE22 GLN 405 OK 45 89 - 51 - 2.1/1231=14, 3297/1.7=12...(9) QG1 VAL 88 + HE22 GLN 405 OK 18 97 - 19 - ~518=8, 1224/1.7=4...(6) QG1 VAL 88 + HE22 GLN 105 OK 17 97 - 18 - ~518=7, 1224/1.7=4...(6) HB3 LEU 96 - HE22 GLN 405 lone 10 100 - 10 - 3600/3.9=2, 1224/1.7=2, ~3503=1 HB3 LEU 96 - HE22 GLN 105 lone 10 100 - 10 - 3600/4.0=2, 1224/1.7=2, ~3503=1 QD2 LEU 118 - HE22 GLN 405 lone 6 100 - 6 - 1224/1.7=1, 3600/3.9=1 QD2 LEU 118 - HE22 GLN 105 lone 6 100 - 6 - 1224/1.7=1, 3600/4.0=1 QG1 VAL 77 - HE22 GLN 405 lone 6 92 - 6 - 3600/3.9=1, 1224/1.7=1 QG1 VAL 77 - HE22 GLN 105 lone 5 92 - 6 - 3600/4.0=1, 1224/1.7=1 QG2 ILE 100 - HE22 GLN 405 lone 5 87 - 6 - 3600/3.9=1, 1224/1.7=1 QG2 ILE 100 - HE22 GLN 105 lone 5 87 - 6 - 3600/4.0=1, 1224/1.7=1 QD1 LEU 118 - HE22 GLN 405 lone 5 93 - 5 - 1224/1.7=1 QD1 LEU 118 - HE22 GLN 105 lone 5 93 - 5 - 1224/1.7=1 ?HB3 LEU 73 - HE22 GLN 405 lone 4 100 - 4 - 1224/1.7=1 ?HB3 LEU 73 - HE22 GLN 105 lone 4 100 - 4 - 1224/1.7=1 QD2 LEU 86 - HE22 GLN 405 lone 1 63 - 1 - QD2 LEU 86 - HE22 GLN 105 lone 1 63 - 1 - Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 2 out of 10 assignments used, quality = 0.83: QD2 LEU 93 + HE22 GLN 105 OK 60 100 - 60 - 1342/1.7=16, ~3297=12...(12) QD2 LEU 93 + HE22 GLN 405 OK 58 100 - 59 - 1342/1.7=16, ~3297=12...(12) HG LEU 73 - HE22 GLN 405 lone 6 97 - 6 - 1342/1.7=2 HG LEU 73 - HE22 GLN 105 lone 6 97 - 6 - 1342/1.7=2 ?HB3 LEU 73 - HE22 GLN 105 lone 2 98 - 2 - ?HB3 LEU 73 - HE22 GLN 405 lone 2 98 - 2 - QD1 LEU 45 - HE22 GLN 105 lone 2 87 - 2 - QD1 LEU 45 - HE22 GLN 405 lone 2 87 - 2 - QD1 LEU 89 - HE22 GLN 105 lone 1 93 - 1 - QD1 LEU 89 - HE22 GLN 405 lone 1 93 - 1 - Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.55 A): 6 out of 12 assignments used, quality = 0.92: QG GLN 107 + H GLN 107 OK 73 99 - 73 - 4.3=56, 2.1/1233=20...(9) QG GLN 107 + H GLN 407 OK 48 99 - 49 - 3624=8, 2.1/1233=8...(17) QG GLN 82 + H GLN 107 OK 14 95 - 15 - 2620/3.0=4, 2932=3...(5) QG GLN 82 + H GLN 407 OK 14 95 - 15 - 2620/3.0=4, 2932=3...(5) HG3 GLN 71 + H GLN 107 OK 13 89 - 15 - 2620/3.0=4, 2932=3, 470/3.3=2 HG3 GLN 71 + H GLN 407 OK 13 89 - 14 - 2620/3.0=4, 2932=3...(4) HG3 GLN 59 - H GLN 107 lone 4 89 - 4 - HG3 GLN 59 - H GLN 407 lone 3 89 - 4 - HG2 GLU 60 - H GLN 107 lone 2 68 - 2 - HG2 GLU 60 - H GLN 407 lone 2 68 - 2 - HG2 GLU 81 - H GLN 407 lone 1 92 - 1 - HG2 GLU 81 - H GLN 107 lone 1 92 - 1 - Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 2 out of 14 assignments used, quality = 0.79: QB GLN 107 + H GLN 107 OK 70 73 - 96 - 3.3=95, 2.1/1232=11...(4) QB GLN 107 + H GLN 407 OK 28 73 - 39 - 2.1/1232=7, 4.0/491=6...(17) HB VAL 88 - H GLN 107 lone 6 100 - 6 - 1246/4.6=1, 2.1/1235=1 HB VAL 88 - H GLN 407 lone 6 100 - 6 - 1246/4.6=1, 2.1/1235=1 HB2 PRO 126 - H GLN 107 lone 5 97 - 6 - 1.8/1234=1, 1241/6.6=1 HB2 PRO 126 - H GLN 407 lone 5 97 - 5 - 1.8/1234=1 HB2 LEU 87 - H GLN 407 lone 3 100 - 3 - 1246/4.6=2 HB2 LEU 87 - H GLN 107 lone 3 100 - 3 - 1246/4.6=2 QG GLU 99 - H GLN 107 lone 2 92 - 2 - QG GLU 99 - H GLN 407 lone 2 92 - 2 - HG2 GLU 41 - H GLN 407 lone 2 99 - 2 - HG2 GLU 41 - H GLN 107 lone 1 99 - 1 - QG GLU 125 - H GLN 107 lone 1 85 - 2 - QG GLU 125 - H GLN 407 lone 1 85 - 2 - Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 4 out of 30 assignments used, quality = 0.49: HB2 PRO 109 + H GLN 107 OK 19 92 - 20 - 3.0/529=7, 1.8/3700=2...(7) HB2 PRO 109 + H GLN 407 OK 18 92 - 19 - 3.0/529=7, 1.8/3700=2...(6) HB VAL 104 + H GLN 107 OK 14 97 - 14 - 4.4/509=4, 3.0/528=3, 1.9/3584=3 HB VAL 104 + H GLN 407 OK 12 97 - 13 - 4.4/509=3, 3.0/528=3, 1.9/3584=3 QB GLN 82 - H GLN 107 poor 8 76 - 10 - 2.1/1232=2, ~2620=2, 308/4.3=1 QB GLN 82 - H GLN 407 poor 8 76 - 10 - 2.1/1232=2, ~2620=2, 308/4.4=1 QB ARG 70 - H GLN 107 lone 7 100 - 7 - 2.5/529=2, 3.2/530=2, ~3616=1 QB ARG 70 - H GLN 407 lone 7 100 - 7 - 2.5/529=2, 3.2/530=2, ~3616=1 QG PRO 75 - H GLN 107 lone 6 97 - 7 - 2.2/527=1 QG PRO 75 - H GLN 407 lone 6 97 - 6 - 2.2/527=1 HB3 PRO 126 - H GLN 107 lone 5 99 - 5 - 1.8/1233=1 HB3 PRO 126 - H GLN 407 lone 5 99 - 5 - 1.8/1233=1 HB3 PRO 98 - H GLN 107 lone 3 95 - 3 - HB3 PRO 98 - H GLN 407 lone 3 95 - 3 - QB ARG 123 - H GLN 407 lone 2 100 - 2 - QB ARG 123 - H GLN 107 lone 2 100 - 2 - HB3 GLN 101 - H GLN 407 lone 2 71 - 3 - HB3 GLN 101 - H GLN 107 lone 2 71 - 3 - QB GLU 76 - H GLN 107 lone 1 92 - 1 - QB GLU 76 - H GLN 407 lone 1 92 - 1 - HB2 ARG 103 - H GLN 107 lone 1 83 - 1 - HB2 ARG 103 - H GLN 407 lone 1 83 - 1 - HB3 GLU 60 - H GLN 107 lone 1 60 - 2 - HB3 GLU 60 - H GLN 407 lone 1 60 - 2 - HG LEU 93 - H GLN 107 lone 1 81 - 1 - HG LEU 93 - H GLN 407 lone 1 81 - 1 - HB2 LEU 65 - H GLN 107 lone 0 60 - 1 - HB2 LEU 65 - H GLN 407 lone 0 60 - 1 - HB2 GLU 53 - H GLN 107 lone 0 100 - 0 - HB2 GLU 53 - H GLN 407 lone 0 100 - 0 - Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 6 out of 22 assignments used, quality = 0.78: QD2 LEU 118 + H GLN 407 OK 35 89 - 40 - 3933/3.3=9, ~3935=6...(11) QD2 LEU 118 + H GLN 107 OK 35 89 - 40 - 3933/3.3=9, ~3935=6...(11) QQG VAL 104 + H GLN 107 OK 20 68 - 30 - 3.5/509=8, 2.3/528=5...(10) QQG VAL 104 + H GLN 407 OK 18 68 - 26 - 3.5/509=6, 2.3/528=5...(9) QG1 VAL 88 + H GLN 107 OK 10 98 - 10 - 2.1/1233=2, 8206/4.7=1 QG1 VAL 88 + H GLN 407 OK 10 98 - 10 - 2.1/1233=2, 8206/4.7=1 QG1 VAL 77 - H GLN 407 lone 8 100 - 8 - 1251/4.6=1, 8206/4.7=1 QG1 VAL 77 - H GLN 107 lone 8 100 - 8 - 1251/4.6=1, 8206/4.7=1 QG2 ILE 100 - H GLN 107 lone 8 100 - 8 - QG2 ILE 100 - H GLN 407 lone 7 100 - 7 - QG2 VAL 77 - H GLN 407 lone 7 96 - 8 - 1738/4.6=2 QG2 VAL 77 - H GLN 107 lone 7 96 - 7 - 1738/4.6=2 HB3 LEU 96 - H GLN 107 lone 7 78 - 8 - 4.7/530=2 HB3 LEU 96 - H GLN 407 lone 6 78 - 8 - 4.7/530=2 QD1 ILE 100 - H GLN 107 lone 5 87 - 6 - QD1 ILE 100 - H GLN 407 lone 5 87 - 6 - QD2 LEU 86 - H GLN 107 lone 5 99 - 5 - 3079/4.6=1 QD2 LEU 86 - H GLN 407 lone 5 99 - 5 - 3079/4.6=1 ?HB3 LEU 73 - H GLN 407 lone 5 100 - 5 - ?HB3 LEU 73 - H GLN 107 lone 5 100 - 5 - QD1 LEU 122 - H GLN 107 lone 3 60 - 5 - QD1 LEU 122 - H GLN 407 lone 3 60 - 5 - 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=9...(17) QG GLN 82 - HE21 GLN 407 OK 23 95 - 25 - 2932=7, 2.1/1238=3...(10) QG GLN 82 - HE21 GLN 107 OK 23 95 - 25 - 2932=7, 2.1/1238=3...(10) HG3 GLN 71 - HE21 GLN 107 OK 19 89 - 21 - 2932=6, ~3625=3...(8) HG3 GLN 71 - HE21 GLN 407 OK 19 89 - 21 - 2932=6, ~3625=3...(8) HG3 GLN 59 - HE21 GLN 107 lone 4 89 - 4 - HG3 GLN 59 - HE21 GLN 407 lone 4 89 - 4 - HG2 GLU 60 - HE21 GLN 107 lone 2 68 - 3 - 1.8/1237=1 HG2 GLU 60 - HE21 GLN 407 lone 2 68 - 3 - 1.8/1237=1 HG2 GLU 81 - HE21 GLN 407 lone 1 92 - 1 - HG2 GLU 81 - HE21 GLN 107 lone 1 92 - 1 - Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A): 0 out of 14 assignments used, low quality = 0.40: HB2 PRO 126 - HE21 GLN 107 OK 13 87 - 15 - 1241/1.7=6, 1.8/1238=3...(5) HB2 PRO 126 - HE21 GLN 407 OK 13 87 - 15 - 1241/1.7=6, 1.8/1238=3...(5) HB VAL 88 - HE21 GLN 107 OK 11 99 - 12 - 1241/1.7=5, 2.1/1240=2, ~1244=1 HB VAL 88 - HE21 GLN 407 OK 11 99 - 12 - 1241/1.7=5, 2.1/1240=2, ~1244=1 QG GLU 99 - HE21 GLN 107 lone 3 99 - 3 - 1241/1.7=1 QG GLU 99 - HE21 GLN 407 lone 3 99 - 3 - 1241/1.7=1 HB2 LEU 87 - HE21 GLN 107 lone 3 100 - 3 - 1241/1.7=1 HB2 LEU 87 - HE21 GLN 407 lone 3 100 - 3 - 1241/1.7=1 HG3 GLU 60 - HE21 GLN 107 lone 2 73 - 3 - 1241/1.7=1 HG3 GLU 60 - HE21 GLN 407 lone 2 73 - 3 - 1241/1.7=1 QG GLU 125 - HE21 GLN 107 lone 2 68 - 3 - 4.5/489=1 QG GLU 125 - HE21 GLN 407 lone 2 68 - 3 - 4.5/489=1 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): 6 out of 30 assignments used, quality = 0.83: HB VAL 104 + HE21 GLN 107 OK 35 97 - 36 - 3.0/489=8, 1.9/3584=7...(8) HB VAL 104 + HE21 GLN 407 OK 34 97 - 35 - 3.0/489=8, 1.9/3584=7...(8) HB3 PRO 126 + HE21 GLN 107 OK 21 99 - 22 - 1.8/1237=8, ~1241=5...(5) HB3 PRO 126 + HE21 GLN 407 OK 21 99 - 22 - 1.8/1237=8, ~1241=5...(5) QB GLN 82 + HE21 GLN 107 OK 20 76 - 26 - 2.1/2932=6, 2.5/506=3...(10) QB GLN 82 + HE21 GLN 407 OK 20 76 - 26 - 2.1/2932=6, 2.5/506=3...(10) HB2 PRO 109 - HE21 GLN 107 poor 10 92 - 11 - 1234/6.6=2, 3.0/3708=2...(5) HB2 PRO 109 - HE21 GLN 407 poor 10 92 - 11 - 3.0/3708=2, 1234/6.8=2...(5) HB3 PRO 98 - HE21 GLN 107 lone 5 95 - 6 - ~3443=2, 2.3/507=1 HB3 PRO 98 - HE21 GLN 407 lone 5 95 - 6 - ~3443=2, 2.3/507=1 HB2 ARG 103 - HE21 GLN 107 lone 4 83 - 4 - 3.0/507=3 HB2 ARG 103 - HE21 GLN 407 lone 4 83 - 4 - 3.0/507=3 QB ARG 70 - HE21 GLN 107 lone 3 100 - 3 - 3.2/505=1 QB ARG 123 - HE21 GLN 407 lone 3 100 - 3 - QG PRO 75 - HE21 GLN 107 lone 3 97 - 4 - QB ARG 123 - HE21 GLN 107 lone 3 100 - 3 - QG PRO 75 - HE21 GLN 407 lone 3 97 - 4 - QB ARG 70 - HE21 GLN 407 lone 3 100 - 3 - 3.2/505=1 HB3 GLU 60 - HE21 GLN 107 lone 2 60 - 3 - 3.0/1237=1 HB3 GLU 60 - HE21 GLN 407 lone 2 60 - 3 - 3.0/1237=1 HB3 GLN 101 - HE21 GLN 107 lone 2 71 - 3 - HB3 GLN 101 - HE21 GLN 407 lone 2 71 - 3 - QB GLU 76 - HE21 GLN 107 lone 2 92 - 2 - QB GLU 76 - HE21 GLN 407 lone 2 92 - 2 - HB2 LEU 65 - HE21 GLN 107 lone 1 60 - 2 - HB2 LEU 65 - HE21 GLN 407 lone 1 60 - 2 - HG LEU 93 - HE21 GLN 107 lone 1 81 - 1 - HG LEU 93 - HE21 GLN 407 lone 1 81 - 1 - 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): 2 out of 12 assignments used, quality = 0.78: HB3 LEU 118 + HE21 GLN 407 OK 53 97 - 55 - 3.1/3915=10, 3.1/3920=10...(13) HB3 LEU 118 + HE21 GLN 107 OK 53 97 - 54 - 3.1/3915=10, 3.1/3920=10...(13) QB ALA 102 - HE21 GLN 107 lone 4 97 - 5 - QB ALA 102 - HE21 GLN 407 lone 4 97 - 5 - QB ALA 42 - HE21 GLN 407 lone 2 95 - 2 - QB ALA 42 - HE21 GLN 107 lone 2 95 - 2 - HG3 ARG 78 - HE21 GLN 407 lone 1 76 - 2 - HG3 ARG 78 - HE21 GLN 107 lone 1 76 - 2 - QB ALA 55 - HE21 GLN 407 lone 1 76 - 2 - QB ALA 55 - HE21 GLN 107 lone 1 76 - 2 - ?HB3 LEU 73 - HE21 GLN 407 lone 1 69 - 1 - ?HB3 LEU 73 - HE21 GLN 107 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 = 0.87: QD2 LEU 118 + HE21 GLN 407 OK 46 89 - 52 - 3934/2.3=8, 3.1/1239=8...(12) QD2 LEU 118 + HE21 GLN 107 OK 45 89 - 51 - 3.1/1239=8, 3934/2.3=8...(12) QQG VAL 104 + HE21 GLN 107 OK 24 68 - 35 - 2.3/489=8, ~3588=5...(11) QQG VAL 104 + HE21 GLN 407 OK 23 68 - 34 - 2.3/489=7, ~3588=5...(9) QG1 VAL 88 + HE21 GLN 107 OK 14 98 - 14 - 2.1/1237=6, ~1241=3, 1244/1.7=2 QG1 VAL 88 + HE21 GLN 407 OK 14 98 - 14 - 2.1/1237=6, ~1241=3, 1244/1.7=2 HB3 LEU 96 - HE21 GLN 107 poor 10 78 - 13 - ~3619=5, 1244/1.7=2...(4) HB3 LEU 96 - HE21 GLN 407 poor 10 78 - 13 - ~3619=5, 1244/1.7=2...(4) QG2 ILE 100 - HE21 GLN 107 lone 5 100 - 5 - QG2 ILE 100 - HE21 GLN 407 lone 5 100 - 5 - QD1 ILE 100 - HE21 GLN 107 lone 4 87 - 4 - QD1 ILE 100 - HE21 GLN 407 lone 3 87 - 4 - QG1 VAL 77 - HE21 GLN 107 lone 3 100 - 3 - QG1 VAL 77 - HE21 GLN 407 lone 3 100 - 3 - QG2 VAL 77 - HE21 GLN 407 lone 3 96 - 3 - QG2 VAL 77 - HE21 GLN 107 lone 3 96 - 3 - ?HB3 LEU 73 - HE21 GLN 107 lone 3 100 - 3 - ?HB3 LEU 73 - HE21 GLN 407 lone 3 100 - 3 - QD2 LEU 86 - HE21 GLN 107 lone 3 99 - 3 - QD2 LEU 86 - HE21 GLN 407 lone 3 99 - 3 - QD1 LEU 122 - HE21 GLN 107 lone 1 60 - 1 - QD1 LEU 122 - HE21 GLN 407 lone 1 60 - 1 - Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 4 out of 14 assignments used, quality = 0.48: HB2 PRO 126 + HE22 GLN 107 OK 16 87 - 19 - 1237/1.7=8, 1.8/1243=3...(6) HB2 PRO 126 + HE22 GLN 407 OK 16 87 - 19 - 1237/1.7=8, 1.8/1243=3...(6) HB VAL 88 + HE22 GLN 107 OK 14 99 - 14 - 1237/1.7=7, 2.1/1244=2, ~1240=2 HB VAL 88 + HE22 GLN 407 OK 14 99 - 14 - 1237/1.7=7, 2.1/1244=2, ~1240=2 QG GLU 99 - HE22 GLN 107 lone 3 99 - 3 - 1237/1.7=2 HG3 GLU 60 - HE22 GLN 107 lone 3 73 - 5 - 5.1/512=1, 1237/1.7=1 QG GLU 99 - HE22 GLN 407 lone 3 99 - 3 - 1237/1.7=2 HG3 GLU 60 - HE22 GLN 407 lone 3 73 - 4 - 5.1/512=1, 1237/1.7=1 HB2 LEU 87 - HE22 GLN 107 lone 3 100 - 3 - 1237/1.7=2 HB2 LEU 87 - HE22 GLN 407 lone 3 100 - 3 - 1237/1.7=2 QG GLU 125 - HE22 GLN 107 lone 3 68 - 4 - 4.5/488=2, 1237/1.7=1 QG GLU 125 - HE22 GLN 407 lone 2 68 - 4 - 4.5/488=2, 1237/1.7=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 48 92 - 52 - 2.3/510=9, 3624/1.7=7...(16) QG GLN 82 - HE22 GLN 407 OK 21 99 - 21 - 2932/1.7=5, 3.4/503=3...(8) QG GLN 82 - HE22 GLN 107 OK 21 99 - 21 - 2932/1.7=5, 3.4/503=3...(8) HG3 GLN 71 - HE22 GLN 407 OK 18 100 - 18 - 2932/1.7=5, ~3625=3...(6) HG3 GLN 71 - HE22 GLN 107 OK 18 100 - 18 - 2932/1.7=5, ~3625=3...(6) HG3 GLN 59 - HE22 GLN 107 lone 7 100 - 7 - 5.0/512=1, 2217=1 HG3 GLN 59 - HE22 GLN 407 lone 6 100 - 6 - 5.0/512=1 HG2 GLU 113 - HE22 GLN 107 lone 2 96 - 2 - HG2 GLU 113 - HE22 GLN 407 lone 2 96 - 2 - QB GLU 90 - HE22 GLN 407 lone 1 87 - 1 - QB GLU 90 - HE22 GLN 107 lone 1 87 - 1 - HG3 GLN 64 - HE22 GLN 107 lone 1 60 - 1 - HG3 GLN 64 - HE22 GLN 407 lone 1 60 - 1 - Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 4.55 A): 8 out of 30 assignments used, quality = 0.91: HB VAL 104 + HE22 GLN 107 OK 45 97 - 46 - 3.0/488=8, ~3584=7...(10) HB VAL 104 + HE22 GLN 407 OK 44 97 - 45 - 3.0/488=8, ~3584=7...(10) HB3 PRO 126 + HE22 GLN 107 OK 23 99 - 24 - 1.8/1241=8, ~1237=6...(5) HB3 PRO 126 + HE22 GLN 407 OK 23 99 - 24 - 1.8/1241=8, ~1237=6...(5) QB GLN 82 + HE22 GLN 407 OK 22 76 - 30 - ~2932=5, 2.5/503=4...(10) QB GLN 82 + HE22 GLN 107 OK 22 76 - 29 - ~2932=5, 2.5/503=4...(10) HB2 PRO 109 + HE22 GLN 107 OK 11 92 - 12 - 1234/6.6=2, 1238/1.7=2...(5) HB2 PRO 109 + HE22 GLN 407 OK 11 92 - 12 - 1234/6.8=2, 1238/1.7=2...(5) HB3 PRO 98 - HE22 GLN 107 lone 7 95 - 7 - 1.8/3443=3, ~507=1, 1238/1.7=1 HB3 PRO 98 - HE22 GLN 407 lone 7 95 - 7 - 1.8/3443=3, ~507=1, 1238/1.7=1 QB ARG 123 - HE22 GLN 407 lone 4 100 - 4 - QB ARG 123 - HE22 GLN 107 lone 4 100 - 4 - QG PRO 75 - HE22 GLN 107 lone 4 97 - 4 - QG PRO 75 - HE22 GLN 407 lone 4 97 - 4 - HB3 GLU 60 - HE22 GLN 107 lone 4 60 - 6 - 4.0/512=2, 3.0/1241=1 QB ARG 70 - HE22 GLN 107 lone 4 100 - 4 - ~505=1 HB3 GLU 60 - HE22 GLN 407 lone 4 60 - 6 - 4.0/512=2, 3.0/1241=1 QB ARG 70 - HE22 GLN 407 lone 3 100 - 3 - ~505=1 HB2 ARG 103 - HE22 GLN 107 lone 3 83 - 4 - ~507=2 HB2 ARG 103 - HE22 GLN 407 lone 3 83 - 4 - ~507=2 HB3 GLN 101 - HE22 GLN 107 lone 2 71 - 3 - HB3 GLN 101 - HE22 GLN 407 lone 2 71 - 3 - QB GLU 76 - HE22 GLN 107 lone 2 92 - 2 - QB GLU 76 - HE22 GLN 407 lone 2 92 - 2 - HG LEU 93 - HE22 GLN 107 lone 1 81 - 2 - HG LEU 93 - HE22 GLN 407 lone 1 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 = 0.92: QD2 LEU 118 + HE22 GLN 407 OK 47 97 - 49 - 3934/2.3=9, 3914=8...(10) QD2 LEU 118 + HE22 GLN 107 OK 46 97 - 48 - 3934/2.3=9, 3914=8...(10) QD1 LEU 118 + HE22 GLN 407 OK 28 63 - 44 - 2.1/3914=8, 3618/2.3=6...(10) QD1 LEU 118 + HE22 GLN 107 OK 27 63 - 44 - 2.1/3914=8, 3618/2.3=6...(10) QG1 VAL 88 + HE22 GLN 107 OK 15 100 - 15 - 2.1/1241=5, ~1237=4...(4) QG1 VAL 88 + HE22 GLN 407 OK 15 100 - 15 - 2.1/1241=5, ~1237=4...(4) HB3 LEU 96 + HE22 GLN 107 OK 12 90 - 13 - ~3619=5, 1240/1.7=2, 3618/2.3=2 HB3 LEU 96 + HE22 GLN 407 OK 12 90 - 13 - ~3619=5, 1240/1.7=2, 3618/2.3=1 QG2 ILE 100 - HE22 GLN 107 lone 6 100 - 6 - QG2 ILE 100 - HE22 GLN 407 lone 6 100 - 6 - QG1 VAL 77 - HE22 GLN 407 lone 4 100 - 4 - QG1 VAL 77 - HE22 GLN 107 lone 4 100 - 4 - QD1 ILE 100 - HE22 GLN 107 lone 3 73 - 4 - QD1 ILE 100 - HE22 GLN 407 lone 3 73 - 4 - ?HB3 LEU 73 - HE22 GLN 407 lone 3 100 - 3 - ?HB3 LEU 73 - HE22 GLN 107 lone 3 100 - 3 - QG2 VAL 77 - HE22 GLN 407 lone 3 87 - 3 - QG2 VAL 77 - HE22 GLN 107 lone 3 87 - 3 - QD2 LEU 86 - HE22 GLN 107 lone 3 93 - 3 - QD2 LEU 86 - HE22 GLN 407 lone 3 93 - 3 - 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 - 4.3=100 QG GLN 107 + H ARG 408 OK 45 95 - 47 - 4.3/491=11, 1424/3.6=9...(11) HG3 GLN 71 - H ARG 408 OK 11 73 - 15 - 2620/3.6=5, 470/3.9=3...(5) HG3 GLN 71 - H ARG 108 OK 11 73 - 15 - 2620/3.6=5, 470/4.0=3...(5) QG GLN 82 - H ARG 408 poor 10 83 - 12 - 2620/3.6=4, 470/3.9=2 QG GLN 82 - H ARG 108 poor 10 83 - 12 - 2620/3.6=4, 470/4.0=2...(4) HG2 GLU 60 - H ARG 408 lone 4 85 - 5 - 1.8/1246=2 HG2 GLU 60 - H ARG 108 lone 4 85 - 5 - 1.8/1246=2 HG2 GLU 81 - H ARG 408 lone 2 99 - 2 - HG2 GLU 81 - H ARG 108 lone 2 99 - 2 - HG3 GLN 59 - H ARG 108 lone 2 73 - 3 - HG3 GLN 59 - H ARG 408 lone 2 73 - 3 - HB2 PRO 98 - H ARG 408 lone 1 68 - 2 - HB2 PRO 98 - H ARG 108 lone 1 68 - 2 - QG GLN 105 - H ARG 108 lone 1 71 - 2 - QG GLN 105 - H ARG 408 lone 1 71 - 2 - Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 14 assignments used, low quality = 0.00: HB2 LEU 87 - H ARG 408 lone 8 100 - 8 - 3129/3.9=3, 3.1/3097=2 HB2 LEU 87 - H ARG 108 lone 8 100 - 8 - 3129/4.0=3, 3.1/3097=1 HB VAL 88 - H ARG 408 lone 5 99 - 5 - 1233/4.6=1, 2.1/1251=1 HB VAL 88 - H ARG 108 lone 5 99 - 5 - 1233/4.6=1, 2.1/1251=1 HB2 PRO 126 - H ARG 408 lone 3 87 - 3 - 1233/4.6=1 HB2 PRO 126 - H ARG 108 lone 3 87 - 3 - 1233/4.6=1 QG GLU 99 - H ARG 408 lone 2 99 - 2 - QG GLU 99 - H ARG 108 lone 2 99 - 2 - HG2 GLU 41 - H ARG 408 lone 2 93 - 3 - HG2 GLU 41 - H ARG 108 lone 2 93 - 2 - HG3 GLU 60 - H ARG 408 lone 2 73 - 3 - HG3 GLU 60 - H ARG 108 lone 2 73 - 3 - QG GLU 125 - H ARG 408 lone 2 68 - 2 - QG GLU 125 - H ARG 108 lone 2 68 - 2 - Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 6 out of 32 assignments used, quality = 0.65: HG2 PRO 109 + H ARG 408 OK 24 83 - 29 - 2.3/501=11, 2.3/3709=8...(6) HG2 PRO 109 + H ARG 108 OK 22 83 - 27 - 2.3/501=22, 1.8/1249=2 HB2 LEU 118 + H ARG 408 OK 14 100 - 14 - 3.1/1251=3, 3.1/1251=2...(6) HB2 LEU 118 + H ARG 108 OK 14 100 - 14 - 3.1/1251=3, 3.1/1251=2...(6) HG3 MET 83 + H ARG 408 OK 10 73 - 14 - 691/4.8=2, 2953/4.2=2...(5) HG3 MET 83 + H ARG 108 OK 10 73 - 14 - 691/4.8=2, 2953/4.2=2...(5) HB2 PRO 112 - H ARG 408 poor 10 63 - 16 - 3.0/499=5, 1.8/1248=3...(6) HB2 PRO 112 - H ARG 108 poor 10 63 - 15 - 3.0/499=4, 1.8/1248=3...(6) QB GLU 85 - H ARG 408 lone 8 100 - 8 - 3041/4.6=3 QB GLU 85 - H ARG 108 lone 8 100 - 8 - 3041/4.6=3 QB GLU 114 - H ARG 408 lone 8 96 - 8 - 3857/4.6=3 QB GLU 114 - H ARG 108 lone 7 96 - 8 - 3857/4.6=3 QB GLN 71 - H ARG 108 lone 7 92 - 8 - 2.5/1245=2, 2612/4.3=2...(4) QB GLN 71 - H ARG 408 lone 7 92 - 8 - 2.5/1245=2, 2612/4.5=1 HB3 GLN 64 - H ARG 108 lone 5 92 - 5 - ~2330=1 HB3 GLN 64 - H ARG 408 lone 5 92 - 5 - ~2330=1 HB2 GLU 60 - H ARG 408 lone 4 100 - 4 - 3.0/1246=2 HB2 GLU 60 - H ARG 108 lone 4 100 - 4 - 3.0/1246=2 QB GLU 67 - H ARG 108 lone 3 100 - 3 - QB GLU 67 - H ARG 408 lone 3 100 - 3 - QB GLN 59 - H ARG 108 lone 2 90 - 2 - QB GLN 59 - H ARG 408 lone 2 90 - 2 - HG3 PRO 98 - H ARG 408 lone 2 73 - 3 - HG3 PRO 98 - H ARG 108 lone 2 73 - 3 - HG3 PRO 97 - H ARG 408 lone 1 68 - 1 - HG3 PRO 97 - H ARG 108 lone 1 68 - 1 - HG3 PRO 40 - H ARG 408 lone 1 92 - 1 - HG3 PRO 40 - H ARG 108 lone 1 92 - 1 - QG GLU 53 - H ARG 408 lone 1 65 - 1 - QG GLU 53 - H ARG 108 lone 1 65 - 1 - QG GLU 90 - H ARG 408 lone 1 93 - 1 - QG GLU 90 - H ARG 108 lone 1 93 - 1 - Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 5 out of 26 assignments used, quality = 0.74: HB2 ARG 74 + H ARG 408 OK 41 100 - 41 - 2.5/1250=13, 3.0/499=9...(8) HB2 ARG 74 + H ARG 108 OK 40 100 - 40 - 2.5/1250=13, 3.0/499=9...(8) HB3 PRO 112 + H ARG 408 OK 10 96 - 11 - 3.0/499=4, 2.3/500=2, 1.8/1247=1 HG LEU 122 + H ARG 408 OK 10 93 - 11 - 3.0/1250=2, 2.1/3079=2 HB3 PRO 112 + H ARG 108 OK 10 96 - 11 - 3.0/499=3, 2.3/500=2, 1.8/1247=1 HG LEU 122 - H ARG 108 poor 10 93 - 11 - 3.0/1250=2, 2.1/3079=2 HG LEU 118 - H ARG 408 lone 8 93 - 8 - 2.1/1251=3, 2.1/1251=2...(4) HG LEU 118 - H ARG 108 lone 8 93 - 8 - 2.1/1251=3, 2.1/1251=2...(4) QB ALA 61 - H ARG 108 lone 3 65 - 4 - QB ALA 61 - H ARG 408 lone 3 65 - 4 - HB2 ARG 124 - H ARG 408 lone 2 76 - 3 - HB2 ARG 124 - H ARG 108 lone 2 76 - 3 - HB3 GLU 125 - H ARG 408 lone 2 92 - 2 - 2.5/1246=1 HB3 GLU 125 - H ARG 108 lone 2 92 - 2 - 2.5/1246=1 HB2 LEU 93 - H ARG 408 lone 1 97 - 1 - HB2 LEU 93 - H ARG 108 lone 1 97 - 1 - HB3 ARG 103 - H ARG 408 lone 1 100 - 1 - HB3 ARG 103 - H ARG 108 lone 1 100 - 1 - QB ARG 46 - H ARG 408 lone 1 100 - 1 - HB3 GLU 81 - H ARG 408 lone 1 85 - 1 - QB ARG 46 - H ARG 108 lone 1 100 - 1 - HB3 GLU 81 - H ARG 108 lone 1 85 - 1 - HB3 GLU 113 - H ARG 408 lone 1 100 - 1 - HB3 GLU 113 - H ARG 108 lone 1 100 - 1 - 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 - 4.0=100 HB2 ARG 108 + H ARG 408 OK 40 95 - 43 - 3648/2.9=5, 4.8/501=5...(13) HB3 ARG 74 - H ARG 408 OK 37 81 - 47 - 2.5/1250=13, 1.8/1248=9...(9) HB3 ARG 74 - H ARG 108 OK 37 81 - 46 - 2.5/1250=13, 1.8/1248=9...(9) HG2 ARG 78 - H ARG 408 OK 18 99 - 18 - 2829=2, 2816/3.9=2...(8) HG2 ARG 78 - H ARG 108 OK 18 99 - 18 - 2829=2, 2816/4.0=2...(8) HG3 PRO 109 - H ARG 408 OK 17 63 - 27 - 2.3/501=9, 2.3/3709=5...(6) QE MET 83 - H ARG 408 OK 17 100 - 17 - 1640/4.8=3, 1645/4.2=2...(5) QE MET 83 - H ARG 108 OK 17 100 - 16 - 1640/4.8=2, 1645/4.2=2...(5) HG3 PRO 109 - H ARG 108 OK 15 63 - 24 - 2.3/501=18, 1.8/1247=3 QB ARG 48 - H ARG 408 OK 14 99 - 14 - ~147=3, 1993=3...(5) QB ARG 48 - H ARG 108 OK 14 99 - 14 - ~147=3, 1993=3...(5) QB LEU 84 - H ARG 408 poor 9 81 - 11 - ~8317=4, ~3007=1 QB LEU 84 - H ARG 108 poor 9 81 - 11 - ~8317=4, ~3007=1 HB2 LEU 86 - H ARG 108 lone 7 96 - 7 - 3.1/3079=2 HB2 LEU 86 - H ARG 408 lone 7 96 - 7 - 3.1/3079=2 HG3 ARG 123 - H ARG 408 lone 4 73 - 6 - 4.0/4047=2 HG3 ARG 123 - H ARG 108 lone 4 73 - 5 - 4.0/4047=2 HG LEU 86 - H ARG 108 lone 3 60 - 5 - 2.1/3079=2 HG LEU 86 - H ARG 408 lone 3 60 - 5 - 2.1/3079=2 HB3 GLU 41 - H ARG 408 lone 3 85 - 3 - 3.0/1246=1 HB3 GLU 41 - H ARG 108 lone 3 85 - 3 - 3.0/1246=1 HB3 ARG 124 - H ARG 408 lone 3 78 - 3 - HB3 ARG 124 - H ARG 108 lone 3 78 - 3 - HB2 LEU 62 - H ARG 108 lone 2 73 - 3 - HB2 LEU 62 - H ARG 408 lone 2 73 - 3 - HB2 LEU 45 - H ARG 408 lone 1 81 - 2 - HB2 LEU 45 - H ARG 108 lone 1 81 - 2 - 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 = 0.70: QG ARG 74 + H ARG 408 OK 45 100 - 45 - 2673=9, 3.4/499=7...(12) QG ARG 74 + H ARG 108 OK 45 100 - 45 - 2673=9, 3.4/499=7...(12) HB3 LEU 122 - H ARG 408 lone 8 90 - 9 - 3.0/1248=2, 3.1/3079=2 HB3 LEU 122 - H ARG 108 lone 8 90 - 9 - 3.0/1248=2, 3.1/3079=2 HG12 ILE 100 - H ARG 408 lone 5 99 - 5 - HG12 ILE 100 - H ARG 108 lone 5 99 - 5 - QB ALA 95 - H ARG 408 lone 1 65 - 2 - QB ALA 95 - H ARG 108 lone 1 65 - 2 - QG ARG 66 - H ARG 408 lone 1 99 - 1 - QG ARG 66 - H ARG 108 lone 1 99 - 1 - QB ALA 43 - H ARG 108 lone 1 73 - 1 - QB ALA 43 - H ARG 408 lone 1 73 - 1 - ?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): 7 out of 20 assignments used, quality = 0.95: QD2 LEU 118 + H ARG 408 OK 40 100 - 41 - 3933/3.9=12, 3939/4.8=9...(9) QD2 LEU 118 + H ARG 108 OK 39 100 - 39 - 3933/4.0=11, 3939/4.8=9...(8) QG1 VAL 77 + H ARG 408 OK 37 99 - 38 - 8201/5.7=6, 2.1/1738=4...(15) QG1 VAL 77 + H ARG 108 OK 36 99 - 36 - 8201/6.2=5, 2.1/1738=3...(15) QG2 VAL 77 + H ARG 408 OK 30 71 - 42 - 1733/5.7=7, 1729/4.2=6...(15) QD1 LEU 118 + H ARG 408 OK 29 81 - 36 - 3935/3.9=10, 3940/4.8=9...(9) QG2 VAL 77 + H ARG 108 OK 29 71 - 41 - 1729/4.2=6, 1733/6.2=6...(15) QD1 LEU 118 - H ARG 108 OK 28 81 - 35 - 3935/4.0=10, 3940/4.8=9...(8) QG1 VAL 88 - H ARG 408 OK 15 100 - 15 - 2.1/1246=5, 1235/4.6=1 QG1 VAL 88 - H ARG 108 OK 14 100 - 14 - 2.1/1246=5, 1235/4.6=1 QG2 ILE 100 - H ARG 408 OK 14 97 - 15 - 3.2/1250=2, ~3484=1, 3.2/500=1 QG2 ILE 100 - H ARG 108 OK 14 97 - 14 - 3.2/1250=2, ~3484=1 QD2 LEU 86 - H ARG 408 OK 11 81 - 14 - 3079=2, 3675/4.8=1 QD2 LEU 86 - H ARG 108 OK 11 81 - 14 - 3079=2, 3675/4.8=1 ?HB3 LEU 73 - H ARG 408 lone 10 100 - 10 - 3670/4.8=1 ?HB3 LEU 73 - H ARG 108 lone 9 100 - 9 - HB3 LEU 96 - H ARG 408 lone 8 98 - 8 - 3615/3.9=1, 3618/4.5=1 HB3 LEU 96 - H ARG 108 lone 8 98 - 8 - 3618/4.3=2, 3615/4.0=1 QD1 LEU 93 - H ARG 408 lone 6 73 - 8 - 3275/4.8=3 QD1 LEU 93 - H ARG 108 lone 6 73 - 8 - 3275/4.8=3 Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 4 out of 20 assignments used, quality = 0.90: HG2 GLU 114 + H GLY 410 OK 51 95 - 54 - 3868/4.5=11, 2.5/3861=10...(14) HG2 GLU 114 + H GLY 110 OK 50 95 - 53 - 2.5/3861=10, 3868/4.6=10...(14) HG2 GLU 85 + H GLY 110 OK 35 95 - 37 - 2.5/3043=16, 3039/4.6=9...(5) HG2 GLU 85 + H GLY 410 OK 35 95 - 37 - 2.5/3043=15, 3039/4.5=9...(5) HB2 PRO 58 - H GLY 410 poor 10 90 - 11 - 1259/4.5=1, 2.3/1253=1 HB2 PRO 58 - H GLY 110 poor 10 90 - 11 - 1259/4.6=1, 2.3/1253=1 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 3 78 - 4 - 408/4.0=1 HB2 PRO 98 - H GLY 110 lone 3 78 - 4 - 408/4.1=1 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 - HG2 GLU 60 - H GLY 410 lone 2 60 - 4 - HG2 GLU 60 - H GLY 110 lone 2 60 - 4 - QG GLN 105 - H GLY 410 lone 2 76 - 3 - QG GLN 105 - H GLY 110 lone 2 76 - 3 - HG2 GLU 76 - H GLY 410 lone 1 97 - 1 - HG2 GLU 76 - H GLY 110 lone 1 97 - 1 - Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 6 out of 24 assignments used, quality = 0.80: HG3 GLU 85 + H GLY 110 OK 29 87 - 33 - 2.5/3043=13, 3036/4.6=8...(5) HG3 GLU 85 + H GLY 410 OK 29 87 - 33 - 2.5/3043=13, 3036/4.5=8...(5) HG3 GLU 114 + H GLY 410 OK 26 60 - 43 - 2.5/3861=9, 3866=8...(10) HG3 GLU 114 + H GLY 110 OK 25 60 - 42 - 2.5/3861=9, 1.8/1252=8...(10) HG3 GLU 113 + H GLY 110 OK 16 89 - 18 - 3820=3, 3.0/1255=3...(5) HG3 GLU 113 + H GLY 410 OK 16 89 - 18 - 3820=3, 3.0/1255=3...(5) HB2 LEU 89 - H GLY 410 lone 7 71 - 10 - 3.1/1258=4, ~3713=2, ~3715=2 HB2 LEU 89 - H GLY 110 lone 7 71 - 9 - 3.1/1258=4, ~3713=2, ~3715=2 HG2 PRO 58 - H GLY 410 lone 5 83 - 6 - 2.3/1252=1 HG2 PRO 58 - H GLY 110 lone 5 83 - 6 - 2.3/1252=1 HG3 GLU 81 - H GLY 110 lone 3 81 - 3 - 5.0/539=1 HG3 GLU 81 - H GLY 410 lone 3 81 - 3 - 5.0/539=1 HG3 GLU 67 - H GLY 410 lone 3 95 - 3 - HG3 GLU 67 - H GLY 110 lone 3 95 - 3 - QG GLU 54 - H GLY 410 lone 2 76 - 3 - QG GLU 54 - H GLY 110 lone 2 76 - 3 - HB2 MET 83 - H GLY 410 lone 2 81 - 2 - HB2 MET 83 - H GLY 110 lone 2 81 - 2 - HG2 PRO 40 - H GLY 410 lone 1 68 - 1 - HG2 PRO 40 - H GLY 110 lone 1 68 - 1 - HB VAL 119 - H GLY 410 lone 1 60 - 1 - HB VAL 119 - H GLY 110 lone 1 60 - 1 - HB2 PRO 38 - H GLY 410 lone 1 68 - 1 - HB2 PRO 38 - H GLY 110 lone 1 68 - 1 - Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 6 out of 32 assignments used, quality = 0.93: QB GLU 114 + H GLY 410 OK 46 100 - 46 - 3861=9, 3857/4.5=8...(11) QB GLU 114 + H GLY 110 OK 45 100 - 45 - 3861=9, 3857/4.6=8...(11) HB2 PRO 112 + H GLY 410 OK 32 93 - 34 - 1.8/1255=4, 3.0/562=4...(14) HG2 PRO 109 + H GLY 110 OK 32 99 - 32 - 3.8/560=15, 2.3/1255=7...(7) HG2 PRO 109 + H GLY 410 OK 31 99 - 32 - 3.8/560=8, 2.3/3695=5...(10) HB2 PRO 112 + H GLY 110 OK 30 93 - 32 - 1.8/1255=4, 3.0/562=4...(13) QB GLU 85 - H GLY 110 OK 25 97 - 26 - 3043=10, 3041/4.6=6...(6) QB GLU 85 - H GLY 410 OK 25 97 - 26 - 3043=9, 3041/4.5=6...(6) HB2 LEU 118 - H GLY 410 OK 12 98 - 13 - 3.1/1257=2, 3.1/1257=2...(5) HB2 LEU 118 - H GLY 110 OK 12 98 - 13 - 3.1/1257=2, 3.1/1257=2...(5) QB PRO 75 - H GLY 410 lone 7 76 - 9 - 2696/4.0=5, 477/4.0=2, 473/3.6=1 QB PRO 75 - H GLY 110 lone 7 76 - 9 - 2696/4.1=5, 477/4.1=2, 473/3.6=1 QB GLN 59 - H GLY 410 lone 2 100 - 2 - QB GLN 59 - H GLY 110 lone 2 100 - 2 - QB GLU 67 - H GLY 410 lone 2 97 - 2 - QB GLU 67 - H GLY 110 lone 2 97 - 2 - QB GLN 105 - H GLY 410 lone 2 89 - 3 - QB GLN 105 - H GLY 110 lone 2 89 - 3 - HG3 PRO 98 - H GLY 410 lone 2 97 - 2 - HG3 PRO 98 - H GLY 110 lone 2 97 - 2 - HG3 PRO 97 - H GLY 410 lone 2 96 - 2 - HG3 PRO 97 - H GLY 110 lone 2 96 - 2 - HB2 GLU 60 - H GLY 410 lone 2 93 - 2 - HB2 GLU 60 - H GLY 110 lone 2 93 - 2 - HG3 PRO 40 - H GLY 410 lone 1 100 - 1 - HG3 PRO 40 - H GLY 110 lone 1 100 - 1 - HB3 GLN 64 - H GLY 410 lone 1 60 - 1 - HB3 GLN 64 - H GLY 110 lone 1 60 - 1 - QG GLU 90 - H GLY 410 lone 0 63 - 1 - QG GLU 90 - H GLY 110 lone 0 63 - 1 - QB GLN 71 - H GLY 410 lone 0 60 - 0 - QB GLN 71 - H GLY 110 lone 0 60 - 0 - Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 6 out of 26 assignments used, quality = 0.94: HB3 PRO 109 + H GLY 110 OK 65 65 - 100 - 4.1=100 HB3 PRO 112 + H GLY 410 OK 36 100 - 36 - 3.0/562=5, 1.8/1254=4...(18) HB3 PRO 112 + H GLY 110 OK 34 100 - 35 - 3.0/562=4, 1.8/1254=4...(14) HB3 PRO 109 + H GLY 410 OK 29 65 - 45 - 2.3/560=13, ~3711=6...(11) HB3 GLU 113 + H GLY 410 OK 21 100 - 21 - 4.2/539=6, 3827=3...(6) HB3 GLU 113 + H GLY 110 OK 21 100 - 21 - 4.2/539=6, 3827=3...(6) HG LEU 118 - H GLY 410 poor 10 81 - 12 - 2.1/1257=3, 2.1/1257=2...(6) HG LEU 118 - H GLY 110 poor 10 81 - 12 - 2.1/1257=3, 2.1/1257=2...(6) HB2 LEU 93 - H GLY 410 lone 6 89 - 6 - 3.1/1258=2 HB2 LEU 93 - H GLY 110 lone 5 89 - 6 - 3.1/1258=2 QB ALA 61 - H GLY 410 lone 4 83 - 5 - QB ALA 61 - H GLY 110 lone 4 83 - 4 - HB3 GLU 81 - H GLY 110 lone 2 68 - 3 - HB3 GLU 81 - H GLY 410 lone 2 68 - 3 - HB2 ARG 74 - H GLY 410 lone 2 99 - 2 - HG LEU 122 - H GLY 410 lone 2 81 - 3 - HG LEU 122 - H GLY 110 lone 2 81 - 3 - HB2 ARG 74 - H GLY 110 lone 2 99 - 2 - HB3 ARG 103 - H GLY 410 lone 1 100 - 1 - HB3 ARG 103 - H GLY 110 lone 1 100 - 1 - HB2 ARG 124 - H GLY 410 lone 1 90 - 1 - HB2 ARG 124 - H GLY 110 lone 1 90 - 1 - QB ARG 46 - H GLY 410 lone 1 97 - 1 - QB ARG 46 - H GLY 110 lone 1 97 - 1 - HB3 GLU 125 - H GLY 410 lone 0 78 - 1 - HB3 GLU 125 - H GLY 110 lone 0 78 - 1 - Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 4 out of 36 assignments used, quality = 0.70: HG3 PRO 109 + H GLY 110 OK 37 81 - 45 - 3.8/560=23, 2.3/1255=11...(8) HG3 PRO 109 + H GLY 410 OK 36 81 - 45 - 3.8/560=11, 2.3/3695=9...(10) QB LEU 84 + H GLY 110 OK 14 93 - 15 - 4.7/3043=10, 1262/4.6=2 QB LEU 84 + H GLY 410 OK 14 93 - 15 - 4.7/3043=9, 1262/4.5=2 QE MET 83 - H GLY 410 lone 7 100 - 7 - 1644/3.6=3, 3690/4.0=2 HB2 ARG 108 - H GLY 410 lone 7 99 - 7 - 1262/4.5=2, 1017/3.6=1 QE MET 83 - H GLY 110 lone 7 100 - 7 - 1644/3.6=3, 3690/4.1=1 HB2 LEU 45 - H GLY 410 lone 7 93 - 7 - 3.1/1258=2, 1262/4.5=1 HB3 GLU 41 - H GLY 410 lone 7 68 - 10 - 3.0/560=3, 3690/4.0=2...(5) HB2 ARG 108 - H GLY 110 lone 6 99 - 7 - 3.0/561=2, 1262/4.6=2 HB3 GLU 41 - H GLY 110 lone 6 68 - 9 - 3.0/560=2, 3690/4.1=2...(5) HB2 LEU 62 - H GLY 410 lone 6 89 - 7 - 3.1/2316=1, 3.1/2307=1 HB2 LEU 45 - H GLY 110 lone 6 93 - 7 - 3.1/1258=2, 1262/4.6=1 HB2 LEU 62 - H GLY 110 lone 6 89 - 7 - 3.1/2316=1, 3.1/2307=1 HB2 LEU 86 - H GLY 410 lone 4 100 - 4 - 3690/4.0=1 HB2 LEU 86 - H GLY 110 lone 4 100 - 4 - 3690/4.1=1 HB3 ARG 74 - H GLY 410 lone 3 63 - 4 - 3690/4.0=2 HB3 ARG 74 - H GLY 110 lone 3 63 - 4 - 3690/4.1=2 HG2 ARG 70 - H GLY 410 lone 2 71 - 3 - 1017/3.6=1 QB ARG 48 - H GLY 410 lone 2 95 - 2 - HG2 ARG 70 - H GLY 110 lone 2 71 - 3 - 1017/3.6=1 QD LYS 80 - H GLY 410 lone 2 63 - 4 - 1017/3.6=1 QB ARG 48 - H GLY 110 lone 2 95 - 2 - QD LYS 80 - H GLY 110 lone 2 63 - 4 - 1017/3.6=1 HG2 ARG 78 - H GLY 410 lone 2 100 - 2 - HG2 ARG 78 - H GLY 110 lone 2 100 - 2 - HG3 ARG 123 - H GLY 410 lone 1 89 - 2 - HG3 ARG 123 - H GLY 110 lone 1 89 - 2 - HB3 GLU 53 - H GLY 410 lone 1 81 - 1 - HB3 GLU 53 - H GLY 110 lone 1 81 - 1 - HG3 ARG 103 - H GLY 410 lone 1 68 - 1 - HG3 ARG 103 - H GLY 110 lone 1 68 - 1 - HB3 ARG 124 - H GLY 410 lone 1 60 - 1 - HB3 ARG 124 - H GLY 110 lone 1 60 - 1 - ?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): 12 out of 20 assignments used, quality = 0.91: QD2 LEU 118 + H GLY 410 OK 32 100 - 32 - 3685/4.0=6, 3689/4.0=5...(9) QD2 LEU 118 + H GLY 110 OK 31 100 - 32 - 3685/4.1=6, 3689/4.1=4...(9) QD1 LEU 118 + H GLY 410 OK 28 81 - 35 - 3924/3.6=11, 3685/4.0=4...(11) QD1 LEU 118 + H GLY 110 OK 28 81 - 35 - 3924/3.6=11, 3685/4.1=4...(11) QG1 VAL 88 + H GLY 410 OK 15 100 - 15 - 1265/4.5=2, 3685/4.0=2 QG1 VAL 88 + H GLY 110 OK 15 100 - 15 - 1265/4.6=2, 3685/4.1=2 QG1 VAL 77 + H GLY 410 OK 11 99 - 11 - 3685/4.0=3, 3689/4.0=2 QG1 VAL 77 + H GLY 110 OK 11 99 - 11 - 3685/4.1=2, 3689/4.1=2 QD1 LEU 93 + H GLY 410 OK 11 73 - 15 - 2.1/1258=4, ~3713=2...(5) HB3 LEU 96 + H GLY 410 OK 11 98 - 11 - 1265/4.5=2, 909/4.0=2 HB3 LEU 96 + H GLY 110 OK 10 98 - 11 - 1265/4.6=2, 909/4.1=1 QD1 LEU 93 + H GLY 110 OK 10 73 - 14 - 2.1/1258=4, ~3713=2...(5) QG2 ILE 100 - H GLY 410 lone 8 97 - 9 - 1265/4.5=1 QG2 ILE 100 - H GLY 110 lone 8 97 - 9 - ?HB3 LEU 73 - H GLY 410 lone 8 100 - 8 - 1265/4.5=1, 3685/4.0=1 ?HB3 LEU 73 - H GLY 110 lone 8 100 - 8 - 1265/4.6=1 QD2 LEU 86 - H GLY 410 lone 6 81 - 7 - 3685/4.0=2, 3689/4.0=1 QD2 LEU 86 - H GLY 110 lone 6 81 - 7 - 3685/4.1=2, 3689/4.1=1 QG2 VAL 77 - H GLY 410 lone 5 71 - 8 - 1731/4.0=2, 3685/4.0=2 QG2 VAL 77 - H GLY 110 lone 5 71 - 7 - 1731/4.1=2, 3685/4.1=2 Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 8 out of 10 assignments used, quality = 0.80: QD1 LEU 89 + H GLY 410 OK 24 99 - 25 - 3194/4.5=10, 3713/3.0=5...(6) QD1 LEU 89 + H GLY 110 OK 23 99 - 23 - 3194/4.6=9, 3713/3.0=5...(6) ?HB3 LEU 73 + H GLY 410 OK 19 98 - 19 - 3713/3.0=6, 3715/3.0=5...(4) HG LEU 73 + H GLY 410 OK 18 89 - 20 - 3715/3.0=4, 3713/3.0=4...(5) ?HB3 LEU 73 + H GLY 110 OK 17 98 - 18 - 3713/3.0=5, 3715/3.0=5 HG LEU 73 + H GLY 110 OK 16 89 - 19 - 3715/3.0=4, 3713/3.0=4...(5) QD2 LEU 93 + H GLY 410 OK 14 97 - 14 - 3713/3.0=3, 3715/3.0=3...(5) QD2 LEU 93 + H GLY 110 OK 13 97 - 13 - 3713/3.0=2, 3715/3.0=2...(5) QD1 LEU 45 - H GLY 410 lone 9 97 - 9 - 3194/4.5=3, 3713/3.0=2...(4) QD1 LEU 45 - H GLY 110 lone 8 97 - 9 - 3194/4.6=2, 3713/3.0=2 Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 6 out of 20 assignments used, quality = 0.94: HG2 GLU 114 + H SER 411 OK 55 100 - 55 - 2.5/3857=16, 3868=15...(11) HG2 GLU 114 + H SER 111 OK 54 100 - 54 - 2.5/3857=16, 3868=15...(11) HG2 GLU 85 + H SER 111 OK 39 100 - 39 - 1.8/3036=12, 2.5/3041=12...(5) HG2 GLU 85 + H SER 411 OK 38 100 - 39 - 1.8/3036=12, 2.5/3041=12...(5) 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 4 98 - 4 - QG GLN 105 - H SER 111 lone 4 98 - 4 - HG2 GLU 60 - H SER 411 lone 4 92 - 4 - 2243/563=1, 2243/563=1 HG2 GLU 60 - H SER 111 lone 4 92 - 4 - 2243/563=1 HG2 GLU 81 - H SER 111 lone 3 68 - 4 - 5.0/541=1 HG2 GLU 81 - H SER 411 lone 2 68 - 4 - 5.0/541=1 HG2 GLU 67 - H SER 411 lone 2 89 - 3 - HG2 GLU 67 - H SER 111 lone 2 89 - 3 - HB2 PRO 98 - H SER 411 lone 2 99 - 2 - HB2 PRO 98 - H SER 111 lone 2 99 - 2 - HG2 GLN 101 - H SER 411 lone 1 89 - 1 - HG2 GLN 101 - H SER 111 lone 1 89 - 1 - HG2 GLU 76 - H SER 411 lone 1 100 - 1 - HG2 GLU 76 - H SER 111 lone 1 100 - 1 - Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 8 out of 32 assignments used, quality = 0.95: QB GLU 114 + H SER 411 OK 44 100 - 44 - 3857=14, 3.4/563=7...(9) QB GLU 114 + H SER 111 OK 43 100 - 43 - 3857=13, 3.4/563=7...(8) HB2 PRO 112 + H SER 411 OK 34 93 - 37 - 1.8/1261=5, ~3767=4...(16) HB2 PRO 112 + H SER 111 OK 28 93 - 30 - 1.8/1261=4, ~3767=4...(12) QB GLU 85 + H SER 111 OK 24 97 - 25 - 3041=7, 2.5/3036=5...(5) QB GLU 85 + H SER 411 OK 23 97 - 24 - 3041=7, 2.5/3036=5...(5) HG2 PRO 109 + H SER 411 OK 22 99 - 22 - 3.8/553=6, 2.3/1261=5...(7) HG2 PRO 109 + H SER 111 OK 21 99 - 21 - 3.8/553=5, 2.3/1261=5...(7) HB2 LEU 118 - H SER 411 lone 7 98 - 7 - 3.1/1265=2, 3.1/1265=1 HB2 LEU 118 - H SER 111 lone 7 98 - 7 - 3.1/1265=2, 3.1/1265=1 QB GLN 105 - H SER 411 lone 3 89 - 3 - QB GLN 105 - H SER 111 lone 3 89 - 3 - QB PRO 75 - H SER 411 lone 2 76 - 3 - QB PRO 75 - H SER 111 lone 2 76 - 3 - HG3 PRO 97 - H SER 411 lone 1 96 - 2 - HG3 PRO 97 - H SER 111 lone 1 96 - 1 - HB2 GLU 60 - H SER 411 lone 1 93 - 1 - HB2 GLU 60 - H SER 111 lone 1 93 - 1 - QB GLU 67 - H SER 411 lone 1 97 - 1 - QB GLU 67 - H SER 111 lone 1 97 - 1 - HG3 PRO 98 - H SER 411 lone 1 97 - 1 - QB GLN 59 - H SER 411 lone 1 100 - 1 - HG3 PRO 98 - H SER 111 lone 1 97 - 1 - QB GLN 59 - H SER 111 lone 1 100 - 1 - HG3 PRO 40 - H SER 411 lone 1 100 - 1 - HG3 PRO 40 - H SER 111 lone 1 100 - 1 - HB3 GLN 64 - H SER 411 lone 1 60 - 1 - HB3 GLN 64 - H SER 111 lone 1 60 - 1 - QB GLN 71 - H SER 411 lone 0 60 - 1 - QB GLN 71 - H SER 111 lone 0 60 - 1 - QG GLU 90 - H SER 411 lone 0 63 - 0 - QG GLU 90 - H SER 111 lone 0 63 - 0 - Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 4 out of 14 assignments used, quality = 0.90: HB3 PRO 109 + H SER 411 OK 51 100 - 51 - 2.3/553=13, 4.1/538=10...(14) HB3 PRO 109 + H SER 111 OK 49 100 - 49 - 2.3/553=12, 4.1/538=11...(13) HB3 PRO 112 + H SER 411 OK 42 78 - 53 - ~3767=7, ~3766=7...(16) HB3 PRO 112 + H SER 111 OK 35 78 - 44 - ~3767=6, ~3766=6...(12) QB ALA 61 - H SER 411 lone 8 99 - 9 - 3740/4.0=1 QB ALA 61 - H SER 111 lone 8 99 - 8 - 3740/3.8=1 HG LEU 96 - H SER 411 lone 4 96 - 4 - 3.0/1265=1 HG LEU 96 - H SER 111 lone 4 96 - 4 - 3.0/1265=1 HB2 LYS 80 - H SER 411 lone 3 95 - 3 - HB2 LYS 80 - H SER 111 lone 3 95 - 3 - HB2 ARG 124 - H SER 411 lone 1 97 - 1 - HB2 ARG 124 - H SER 111 lone 1 97 - 1 - QB ARG 66 - H SER 411 lone 1 71 - 2 - QB ARG 66 - H SER 111 lone 1 71 - 2 - Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A): 8 out of 36 assignments used, quality = 0.82: HG3 PRO 109 + H SER 411 OK 34 81 - 42 - 3.8/553=12, 2.3/1261=10...(7) HG3 PRO 109 + H SER 111 OK 33 81 - 41 - 3.8/553=11, 2.3/1261=10...(7) QB LEU 84 + H SER 111 OK 16 93 - 17 - 4.7/3041=9, 8248/4.8=3 QB LEU 84 + H SER 411 OK 16 93 - 17 - 4.7/3041=8, 8248/4.8=3 HB2 ARG 108 + H SER 411 OK 16 99 - 16 - 3.0/554=4, 4.8/3707=3...(4) HB2 ARG 108 + H SER 111 OK 15 99 - 15 - 3.0/554=4, 4.8/3707=3...(4) HB2 LEU 45 + H SER 411 OK 11 93 - 12 - 3.1/3199=3, 3.1/3194=3...(4) HB2 LEU 45 + H SER 111 OK 11 93 - 11 - 3.1/3199=3, 3.1/3194=3, ~3193=2 HB2 LEU 62 - H SER 411 lone 5 89 - 6 - 3.0/1263=2, 148/4.8=1 QE MET 83 - H SER 411 lone 5 100 - 5 - QE MET 83 - H SER 111 lone 5 100 - 5 - HB2 LEU 62 - H SER 111 lone 5 89 - 5 - 3.0/1263=2 HB3 GLU 41 - H SER 411 lone 4 68 - 6 - 3.0/553=3, 4.0/542=1 HB3 GLU 41 - H SER 111 lone 4 68 - 6 - 3.0/553=3, 4.0/542=1 HB3 ARG 74 - H SER 411 lone 3 63 - 5 - 2651/4.8=1 HB3 ARG 74 - H SER 111 lone 3 63 - 5 - 2651/4.8=1 HB2 LEU 86 - H SER 411 lone 3 100 - 3 - HB2 LEU 86 - H SER 111 lone 3 100 - 3 - HG2 ARG 70 - H SER 411 lone 2 71 - 3 - HG2 ARG 70 - H SER 111 lone 2 71 - 3 - QD LYS 80 - H SER 411 lone 2 63 - 3 - QD LYS 80 - H SER 111 lone 2 63 - 3 - QB ARG 48 - H SER 411 lone 2 95 - 2 - QB ARG 48 - H SER 111 lone 2 95 - 2 - HG3 ARG 123 - H SER 411 lone 2 89 - 2 - HG3 ARG 123 - H SER 111 lone 2 89 - 2 - HG2 ARG 78 - H SER 411 lone 1 100 - 1 - HG2 ARG 78 - H SER 111 lone 1 100 - 1 - HG3 ARG 103 - H SER 411 lone 1 68 - 1 - HG3 ARG 103 - H SER 111 lone 1 68 - 1 - HB3 GLU 53 - H SER 411 lone 1 81 - 1 - HB3 GLU 53 - H SER 111 lone 1 81 - 1 - HB3 ARG 124 - H SER 411 lone 1 60 - 1 - HB3 ARG 124 - H SER 111 lone 1 60 - 1 - ?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 = 0.53: QB ALA 115 + H SER 411 OK 32 90 - 35 - 2.9/566=15, 4.9/555=6...(8) QB ALA 115 + H SER 111 OK 31 90 - 35 - 2.9/566=15, 4.9/555=6...(8) HG LEU 62 - H SER 411 lone 5 63 - 7 - 777/4.8=1 HG LEU 62 - H SER 111 lone 4 63 - 7 - 777/4.8=1 QB ALA 55 - H SER 111 lone 3 96 - 3 - QB ALA 55 - H SER 411 lone 3 96 - 3 - QB ALA 42 - H SER 411 lone 3 78 - 4 - 5.0/553=2 QB ALA 42 - H SER 111 lone 3 78 - 4 - 5.0/553=2 QB ALA 102 - H SER 411 lone 1 71 - 1 - QB ALA 102 - H SER 111 lone 1 71 - 1 - ?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 = 0.80: QD1 LEU 89 + H SER 411 OK 26 81 - 32 - 3194=9, 3193/2.9=9...(9) QD1 LEU 89 + H SER 111 OK 24 81 - 30 - 3194=9, 3193/3.0=9...(8) ?HB3 LEU 73 + H SER 411 OK 20 98 - 21 - 3737/2.9=4, 3713/3.6=4...(6) ?HB3 LEU 73 + H SER 111 OK 19 98 - 19 - 3737/3.0=4, 3713/3.6=3...(6) HG LEU 73 + H SER 411 OK 18 100 - 18 - 3753/4.8=3, 3775/4.8=3...(7) HG LEU 73 + H SER 111 OK 17 100 - 17 - 3753/4.8=3, 3775/4.8=3...(7) QD2 LEU 93 + H SER 411 OK 12 100 - 11 - 3737/2.9=2, 3713/3.6=1...(7) QD2 LEU 93 + H SER 111 OK 11 100 - 11 - 3737/3.0=2, 3713/3.6=1...(6) QD1 LEU 45 - H SER 411 poor 9 71 - 12 - 2.1/3199=3, 3194=2...(4) QD1 LEU 45 - H SER 111 poor 8 71 - 12 - 2.1/3199=3, 3194=2...(4) Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 8 out of 18 assignments used, quality = 0.78: QD2 LEU 118 + H SER 411 OK 25 100 - 25 - 1257/4.5=2, 3938/4.8=2...(9) QD2 LEU 118 + H SER 111 OK 25 100 - 25 - 1257/4.6=2, 3938/4.8=2...(9) QD1 LEU 118 + H SER 411 OK 21 93 - 22 - 1257/4.5=2, 3941/4.8=2...(8) QD1 LEU 118 + H SER 111 OK 21 93 - 22 - 1257/4.6=2, 3941/4.8=2...(8) QG1 VAL 88 + H SER 411 OK 12 97 - 13 - 8202/4.8=2, 1257/4.5=1 QG1 VAL 88 + H SER 111 OK 12 97 - 12 - 8202/4.8=2, 1257/4.6=1 HB3 LEU 96 + H SER 411 OK 11 100 - 11 - HB3 LEU 96 + H SER 111 OK 10 100 - 10 - QD1 LEU 93 - H SER 411 poor 9 89 - 10 - 2.1/1264=3, ~3737=1 QD1 LEU 93 - H SER 111 poor 9 89 - 10 - 2.1/1264=3, ~3737=1 QG1 VAL 77 - H SER 411 lone 7 92 - 8 - ?HB3 LEU 73 - H SER 411 lone 7 100 - 7 - QG1 VAL 77 - H SER 111 lone 7 92 - 8 - ?HB3 LEU 73 - H SER 111 lone 7 100 - 7 - QG2 ILE 100 - H SER 411 lone 7 87 - 8 - 1616/4.8=1 QG2 ILE 100 - H SER 111 lone 7 87 - 8 - 1616/4.8=1 QD2 LEU 86 - H SER 411 lone 3 63 - 4 - QD2 LEU 86 - H SER 111 lone 3 63 - 4 - 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 72 92 - 79 - 4.9=47, 1.8/1267=17...(13) HG2 GLU 113 + H GLU 413 OK 65 92 - 70 - 1.8/1267=15, 3818=13...(18) HG2 GLN 59 - H GLU 413 lone 6 78 - 8 - 5.0/544=1 HG2 GLN 59 - H GLU 113 lone 6 78 - 8 - 5.0/544=1 QB GLU 90 - H GLU 113 lone 3 98 - 3 - QB GLU 90 - H GLU 413 lone 3 98 - 3 - HG3 GLN 64 - H GLU 413 lone 3 100 - 3 - HG3 GLN 64 - H GLU 113 lone 3 100 - 3 - HB3 CYS 69 - H GLU 113 lone 2 63 - 3 - HB3 CYS 69 - H GLU 413 lone 2 63 - 3 - Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.63 A): 4 out of 8 assignments used, quality = 0.93: HG3 GLU 113 + H GLU 113 OK 74 100 - 74 - 4.9=40, 1.8/1266=15...(12) HG3 GLU 113 + H GLU 413 OK 67 100 - 67 - 1.8/1266=13, 3820=13...(18) HG3 GLU 81 + H GLU 413 OK 11 99 - 11 - 491/2.9=2, 5.0/536=1...(4) HG3 GLU 81 + H GLU 113 OK 11 99 - 11 - 491/3.0=2, 5.0/536=1...(4) HB2 MET 83 - H GLU 413 lone 3 99 - 3 - HB2 MET 83 - H GLU 113 lone 3 99 - 3 - HG3 GLU 67 - H GLU 413 lone 1 65 - 2 - HG3 GLU 67 - H GLU 113 lone 1 65 - 2 - Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 2 out of 22 assignments used, quality = 0.63: HB2 GLU 113 + H GLU 113 OK 45 65 - 69 - 4.0=49, 1.8/3827=11...(9) HB2 GLU 113 + H GLU 413 OK 32 65 - 49 - 3.0/1267=8, 1.8/3827=8...(16) HB3 PRO 97 - H GLU 413 lone 2 98 - 2 - HB3 PRO 97 - H GLU 113 lone 2 98 - 2 - HB2 GLN 101 - H GLU 413 lone 1 95 - 1 - HB2 GLN 101 - H GLU 113 lone 1 95 - 1 - QG PRO 126 - H GLU 413 lone 1 73 - 2 - QG PRO 126 - H GLU 113 lone 1 73 - 2 - HG3 GLN 101 - H GLU 413 lone 1 98 - 1 - HG3 GLN 101 - H GLU 113 lone 1 98 - 1 - QB GLU 99 - H GLU 413 lone 1 100 - 1 - QB GLU 99 - H GLU 113 lone 1 100 - 1 - HG LEU 68 - H GLU 113 lone 1 100 - 1 - HG LEU 68 - H GLU 413 lone 1 100 - 1 - QG PRO 38 - H GLU 413 lone 1 100 - 1 - QG PRO 38 - H GLU 113 lone 1 100 - 1 - HB2 GLU 41 - H GLU 413 lone 1 99 - 1 - HB2 GLU 41 - H GLU 113 lone 1 99 - 1 - HB2 GLU 125 - H GLU 413 lone 0 92 - 1 - HB2 GLU 125 - H GLU 113 lone 0 92 - 1 - QB GLU 54 - H GLU 413 lone 0 68 - 1 - QB GLU 54 - H GLU 113 lone 0 68 - 1 - Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.12 A): 4 out of 24 assignments used, quality = 0.97: HB3 GLU 113 + H GLU 113 OK 67 96 - 70 - 4.0=46, 1.8/1268=16...(11) HB3 PRO 112 + H GLU 113 OK 64 100 - 64 - 3.9=50, 3.0/549=6...(9) HB3 GLU 113 + H GLU 413 OK 52 96 - 54 - 1.8/1268=11, 3827=8...(19) HB3 PRO 112 + H GLU 413 OK 42 100 - 42 - 3.0/549=8, 3798/3.9=4...(13) QB ALA 61 - H GLU 413 lone 9 95 - 10 - 1608/5.1=2, 1604/3.6=1 QB ALA 61 - H GLU 113 lone 9 95 - 10 - 1608/4.9=2, 1604/3.5=1 HB3 PRO 109 - H GLU 413 lone 8 83 - 10 - 2.3/3693=2, 3694=1 HB3 PRO 109 - H GLU 113 lone 8 83 - 10 - 2.3/3693=2, 3694=1 HB2 ARG 74 - H GLU 413 lone 5 92 - 5 - 3.0/549=1 HB2 ARG 74 - H GLU 113 lone 5 92 - 5 - 3.0/549=1 HG LEU 118 - H GLU 413 lone 3 63 - 5 - HG LEU 118 - H GLU 113 lone 3 63 - 5 - HG LEU 122 - H GLU 413 lone 3 63 - 4 - HG LEU 122 - H GLU 113 lone 3 63 - 4 - HB2 LEU 93 - H GLU 113 lone 1 73 - 2 - HB2 LEU 93 - H GLU 413 lone 1 73 - 2 - HB3 ARG 103 - H GLU 413 lone 1 97 - 1 - HB3 ARG 103 - H GLU 113 lone 1 97 - 1 - QB ARG 46 - H GLU 113 lone 1 87 - 1 - QB ARG 46 - H GLU 413 lone 1 87 - 1 - 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 0 60 - 1 - HB3 GLU 125 - H GLU 113 lone 0 60 - 1 - Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 4 out of 10 assignments used, quality = 0.98: HG LEU 62 + H GLU 413 OK 65 100 - 65 - 2.1/1274=16, 3742/3.6=15...(18) HG LEU 62 + H GLU 113 OK 62 100 - 62 - 2.1/1274=16, 2.1/1275=11...(19) QB ALA 115 + H GLU 413 OK 58 97 - 60 - 2.9/543=11, 1692=11...(15) QB ALA 115 + H GLU 113 OK 57 97 - 59 - 1692=11, 2.9/543=11...(17) HB3 LEU 45 - H GLU 113 lone 4 100 - 4 - HB3 LEU 45 - H GLU 413 lone 4 100 - 4 - HB3 LEU 93 - H GLU 113 lone 2 71 - 3 - HB3 LEU 93 - H GLU 413 lone 2 71 - 3 - ?HB3 LEU 73 - H GLU 113 lone 1 77 - 1 - ?HB3 LEU 73 - H GLU 413 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 = 0.92: QB ALA 116 + H GLU 113 OK 53 97 - 55 - 1663=17, 2.9/634=10...(17) QB ALA 116 + H GLU 413 OK 52 97 - 54 - 1663=17, 2.9/634=10...(17) HB2 LEU 73 + H GLU 113 OK 41 100 - 41 - 3842/3.0=7, 3839/4.9=5...(14) HB2 LEU 73 + H GLU 413 OK 41 100 - 41 - 3842/2.9=7, 3.1/1275=5...(14) ?HB3 LEU 73 - H GLU 113 lone 6 92 - 6 - 3842/3.0=1, 3839/4.9=1 ?HB3 LEU 73 - H GLU 413 lone 6 92 - 6 - 3842/2.9=1, 3839/5.1=1 HG3 GLN 91 - H GLU 413 lone 5 81 - 6 - HG3 GLN 91 - H GLU 113 lone 5 81 - 6 - QG2 THR 56 - H GLU 113 lone 4 71 - 6 - 1768/3.9=1 QG2 THR 56 - H GLU 413 lone 4 71 - 6 - 1768/3.9=1 Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 18 assignments used, low quality = 0.40: QD1 ILE 100 - H GLU 113 OK 13 100 - 13 - QD1 ILE 100 - H GLU 413 OK 13 100 - 13 - QG2 ILE 100 - H GLU 113 OK 12 76 - 15 - 3796/3.9=2, 3794/3.9=2...(4) QG2 ILE 100 - H GLU 413 OK 12 76 - 15 - 3796/3.9=2, 3743/3.6=1...(4) QD1 LEU 122 - H GLU 413 lone 8 99 - 8 - 3996/543=1, 3.9/550=1 QD1 LEU 122 - H GLU 113 lone 8 99 - 8 - 3996/543=1, 3996/564=1 QG2 VAL 77 - H GLU 113 lone 7 98 - 8 - 1735/3.5=1 QG2 VAL 77 - H GLU 413 lone 7 98 - 7 - 1735/3.6=1 QQG VAL 104 - H GLU 113 lone 7 100 - 7 - 2.8/543=1 QQG VAL 104 - H GLU 413 lone 7 100 - 7 - 2.8/543=1 QD2 LEU 122 - H GLU 413 lone 7 98 - 7 - 3992/4.6=2, 3.9/550=1 ?HB3 LEU 73 - H GLU 113 lone 7 100 - 6 - 1278/4.7=1 QD2 LEU 122 - H GLU 113 lone 6 98 - 7 - 3992/4.7=2, 3.9/550=1 ?HB3 LEU 73 - H GLU 413 lone 6 100 - 6 - 1278/4.6=1 QD2 LEU 86 - H GLU 113 lone 5 95 - 6 - QD2 LEU 86 - H GLU 413 lone 5 95 - 6 - QG1 VAL 77 - H GLU 113 lone 5 68 - 7 - QG1 VAL 77 - H GLU 413 lone 5 68 - 7 - Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 8 out of 10 assignments used, quality = 0.90: QD1 LEU 65 + H GLU 113 OK 31 93 - 33 - 3744/3.5=6, 3795/3.9=5...(7) QD1 LEU 65 + H GLU 413 OK 30 93 - 33 - 3744/3.6=6, 3795/3.9=5...(7) HG LEU 73 + H GLU 113 OK 27 73 - 36 - 3.0/1271=7, 2.1/1275=7...(9) HG LEU 73 + H GLU 413 OK 26 73 - 36 - 3.0/1271=7, 2.1/1275=7...(10) ?HB3 LEU 73 + H GLU 413 OK 26 97 - 27 - 1279/4.6=6, 3744/3.6=5...(5) ?HB3 LEU 73 + H GLU 113 OK 26 97 - 27 - 1279/4.7=5, 3744/3.5=4...(5) QD1 LEU 84 + H GLU 413 OK 17 63 - 27 - 3744/3.6=6, 3793/3.9=5...(5) QD1 LEU 84 + H GLU 113 OK 17 63 - 26 - 3744/3.5=6, 3795/3.9=5...(5) QD1 LEU 87 - H GLU 113 poor 9 63 - 15 - 3744/3.5=2, 3795/3.9=2...(4) QD1 LEU 87 - H GLU 413 poor 9 63 - 15 - 3744/3.6=2, 3795/3.9=2...(4) 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 - 3791/3.9=14, 3837/2.9=13...(28) QD1 LEU 62 + H GLU 113 OK 78 100 - 79 - 3837/3.0=13, 3791/3.9=12...(30) ?HB3 LEU 73 - H GLU 113 OK 15 69 - 21 - 3745/3.5=3, 3792/3.9=3...(6) ?HB3 LEU 73 - H GLU 413 OK 15 69 - 21 - 3745/3.6=3, 3792/3.9=3...(6) Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 3 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + H GLU 413 OK 75 98 - 77 - 2.1/1274=17, 2316=13...(23) QD2 LEU 62 + H GLU 113 OK 74 98 - 75 - 2.1/1274=17, 2316=12...(22) QD1 LEU 73 + H GLU 113 OK 44 93 - 47 - 3.1/1271=6, 3751/3.9=5...(11) QD1 LEU 73 - H GLU 413 OK 44 93 - 47 - 3.1/1271=6, 3752/3.9=5...(11) HB3 ARG 44 - H GLU 113 lone 7 100 - 7 - HB3 ARG 44 - H GLU 413 lone 7 100 - 7 - ?HB3 LEU 73 - H GLU 113 lone 2 41 - 4 - 8141/1663=1, 8141/1663=1 ?HB3 LEU 73 - H GLU 413 lone 2 41 - 4 - 8141/1663=1, 8141/1663=1 Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 8 out of 18 assignments used, quality = 0.87: HG2 GLU 114 + H GLU 114 OK 46 78 - 59 - 5.0=33, 1.8/3864=12...(8) HG2 GLU 114 + H GLU 414 OK 36 78 - 46 - 3869=10, 1.8/3864=8...(14) HG2 GLU 60 + H GLU 414 OK 17 99 - 18 - 2243=7, 1.8/2240=5...(4) HG2 GLU 60 + H GLU 114 OK 17 99 - 17 - 2243=7, 1.8/2240=5...(4) HB2 PRO 58 + H GLU 414 OK 16 85 - 19 - 3.0/570=2, 512/3.3=2...(6) HB2 PRO 58 + H GLU 114 OK 16 85 - 18 - 3.0/570=2, 512/3.4=2...(6) HG2 GLU 85 + H GLU 414 OK 11 78 - 14 - 2.5/3042=2, 1.8/3037=2...(5) HG2 GLU 85 + H GLU 114 OK 11 78 - 14 - 2.5/3042=2, 1.8/3037=2...(5) HG2 GLU 81 - H GLU 114 lone 4 100 - 4 - HG2 GLU 81 - H GLU 414 lone 4 100 - 4 - QG GLN 107 - H GLU 414 lone 2 68 - 3 - 4.3/563=1 QG GLN 107 - H GLU 114 lone 2 68 - 3 - 4.3/563=1 QG GLN 105 - H GLU 414 lone 2 96 - 2 - QG GLN 105 - H GLU 114 lone 2 96 - 2 - HB2 PRO 98 - H GLU 414 lone 1 95 - 2 - HB2 PRO 98 - H GLU 114 lone 1 95 - 2 - HG2 GLU 76 - H GLU 414 lone 1 71 - 1 - HG2 GLU 76 - H GLU 114 lone 1 71 - 1 - Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 4 out of 32 assignments used, quality = 0.87: QB GLU 114 + H GLU 114 OK 67 90 - 74 - 3.4=63, 2.5/3869=8...(10) QB GLU 114 + H GLU 414 OK 38 90 - 43 - 3858=7, 2.5/3869=6...(19) HB2 PRO 112 + H GLU 414 OK 21 100 - 21 - 3.9/536=4, 1.8/1280=3...(7) HB2 PRO 112 + H GLU 114 OK 21 100 - 21 - 3.9/536=5, 1.8/1280=3...(5) HB3 PRO 58 - H GLU 414 poor 10 76 - 13 - 1.8/1276=2, 3.0/570=2 HB3 PRO 58 - H GLU 114 poor 9 76 - 12 - 1.8/1276=2, 3.0/570=2 QB GLU 85 - H GLU 414 poor 8 71 - 12 - 2.5/1276=1, 3042=1, 2.5/3037=1 QB GLU 85 - H GLU 114 poor 8 71 - 12 - 2.5/1276=1, 3042=1 HB2 LEU 118 - H GLU 414 lone 6 76 - 8 - 3.1/3916=1, 3.0/3912=1...(4) HB2 LEU 118 - H GLU 114 lone 6 76 - 8 - 3.1/3916=1, 3.0/3912=1...(4) HB2 GLU 60 - H GLU 414 lone 6 63 - 10 - 3.0/2243=3, 3.0/2240=3 HB2 GLU 60 - H GLU 114 lone 6 63 - 10 - 3.0/2243=3, 3.0/2240=3 HG2 PRO 109 - H GLU 414 lone 5 99 - 5 - 1282/4.6=1 HG2 PRO 109 - H GLU 114 lone 5 99 - 5 - 1282/4.6=1 QB GLN 59 - H GLU 114 lone 3 96 - 3 - QB GLN 59 - H GLU 414 lone 3 96 - 3 - QB GLN 105 - H GLU 114 lone 2 100 - 2 - QB GLN 105 - H GLU 414 lone 2 100 - 2 - QB GLU 67 - H GLU 114 lone 2 73 - 2 - QB GLU 67 - H GLU 414 lone 2 73 - 2 - HG3 PRO 97 - H GLU 414 lone 1 100 - 1 - HG3 PRO 97 - 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 - HG3 PRO 98 - H GLU 114 lone 1 100 - 1 - HG3 PRO 98 - H GLU 414 lone 1 100 - 1 - QB PRO 75 - H GLU 414 lone 1 98 - 1 - QB PRO 75 - H GLU 114 lone 1 98 - 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 414 lone 0 57 - 0 - QG PRO 126 - H GLU 114 lone 0 57 - 0 - Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.61 A): 16 out of 22 assignments used, quality = 0.93: QD2 LEU 118 + H GLU 414 OK 29 89 - 33 - 3917/4.6=4, 3880/3.3=4...(12) QD2 LEU 118 + H GLU 114 OK 29 89 - 33 - 3917/4.6=4, 3916=3...(12) QG1 VAL 88 + H GLU 114 OK 22 98 - 23 - ~3881=4, 3882/3.0=2...(8) QG1 VAL 88 + H GLU 414 OK 21 98 - 21 - ~3881=4, 3880/3.3=2...(8) QG2 ILE 100 + H GLU 114 OK 14 100 - 14 - 3882/3.0=1, 3845/3.6=1...(6) QG2 ILE 100 + H GLU 414 OK 13 100 - 14 - 3880/3.3=1, 3845/3.6=1...(5) QD1 LEU 122 + H GLU 414 OK 13 60 - 21 - 3996/4.6=4, 2.1/3989=4...(7) HB3 LEU 96 + H GLU 414 OK 12 78 - 16 - 3880/3.3=2, 3879/5.0=1...(5) HB3 LEU 96 + H GLU 114 OK 12 78 - 16 - 3880/3.4=2, 3879/5.0=1...(5) QD1 LEU 122 + H GLU 114 OK 12 60 - 21 - 3996/4.6=4, 2.1/3989=4...(7) QG1 VAL 77 + H GLU 414 OK 11 100 - 12 - 3880/3.3=2, 3879/5.0=2 QG1 VAL 77 + H GLU 114 OK 11 100 - 11 - 3879/5.0=2, 3880/3.4=1...(4) ?HB3 LEU 73 + H GLU 114 OK 11 100 - 11 - 3882/3.0=1, 3879/5.0=1...(5) ?HB3 LEU 73 + H GLU 414 OK 11 100 - 11 - 3880/3.3=1, 3879/5.0=1...(5) QG2 VAL 77 + H GLU 114 OK 10 96 - 11 - 8159/5.0=2, 3879/5.0=1...(4) QG2 VAL 77 + H GLU 414 OK 10 96 - 11 - 8159/5.0=2, 3880/3.3=1...(4) QD1 ILE 100 - H GLU 114 lone 8 87 - 9 - 1272/4.7=1, 3882/3.0=1 QD1 ILE 100 - H GLU 414 lone 8 87 - 9 - 1272/4.6=1 QD2 LEU 86 - H GLU 114 lone 7 99 - 7 - QD2 LEU 86 - H GLU 414 lone 7 99 - 7 - QQG VAL 104 - H GLU 114 lone 5 68 - 7 - QQG VAL 104 - H GLU 414 lone 4 68 - 6 - Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.61 A): 4 out of 10 assignments used, quality = 0.49: QD1 LEU 65 + H GLU 414 OK 16 99 - 16 - 1287/4.6=5, 1273/4.6=3 QD1 LEU 65 + H GLU 114 OK 16 99 - 16 - 1287/4.6=4, 1273/4.7=3 ?HB3 LEU 73 + H GLU 414 OK 15 96 - 15 - 1287/4.6=5, 1273/4.6=4 ?HB3 LEU 73 + H GLU 114 OK 15 96 - 15 - 1287/4.6=4, 1273/4.7=4 QD1 LEU 84 - H GLU 414 poor 9 81 - 11 - 1287/4.6=2, 1273/4.6=2 QD1 LEU 84 - H GLU 114 poor 9 81 - 11 - 1287/4.6=2, 1273/4.7=2 QD1 LEU 87 - H GLU 414 lone 8 81 - 10 - 2.1/3101=5 QD1 LEU 87 - H GLU 114 lone 8 81 - 10 - 2.1/3101=5 QD2 LEU 89 - H GLU 414 lone 7 76 - 10 - 1287/4.6=3, 3199/563=1 QD2 LEU 89 - H GLU 114 lone 7 76 - 9 - 1287/4.6=3, 3199/563=1 Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 8 out of 26 assignments used, quality = 0.91: HB3 GLU 113 + H GLU 114 OK 62 100 - 62 - 4.2=50, 4.0/536=7...(5) HB3 GLU 113 + H GLU 414 OK 32 100 - 33 - 4.0/536=6, 3827/4.6=4...(9) HB3 PRO 112 + H GLU 414 OK 28 100 - 28 - 3.9/536=6, 2.3/3803=5...(8) HB3 PRO 112 + H GLU 114 OK 27 100 - 27 - 3.9/536=7, 2.3/3803=4...(7) HG LEU 118 + H GLU 414 OK 11 81 - 14 - 2.1/3916=2, 3912=2...(5) HG LEU 118 + H GLU 114 OK 11 81 - 14 - 2.1/3916=2, 3912=2...(4) HB3 PRO 109 + H GLU 414 OK 10 65 - 16 - 4.1/539=4, ~3856=3, 1283/4.6=2 HB3 PRO 109 + H GLU 114 OK 10 65 - 15 - 4.1/539=4, ~3856=3, 1283/4.6=2 HG LEU 122 - H GLU 414 poor 10 81 - 12 - 3990/4.6=3, 3989=2...(4) HG LEU 122 - H GLU 114 poor 10 81 - 12 - 3990/4.6=3, 3989=2...(4) QB ALA 61 - H GLU 414 lone 5 83 - 6 - QB ALA 61 - H GLU 114 lone 5 83 - 6 - HB3 GLU 81 - H GLU 114 lone 3 68 - 5 - HB3 GLU 81 - H GLU 414 lone 3 68 - 5 - HB2 LEU 93 - H GLU 114 lone 2 89 - 3 - HB2 LEU 93 - H GLU 414 lone 2 89 - 3 - HB2 ARG 74 - H GLU 114 lone 2 99 - 2 - HB2 ARG 74 - H GLU 414 lone 2 99 - 2 - HB3 ARG 103 - H GLU 114 lone 1 100 - 1 - HB3 ARG 103 - H GLU 414 lone 1 100 - 1 - HB2 ARG 124 - H GLU 414 lone 1 90 - 1 - QB ARG 46 - H GLU 114 lone 1 97 - 1 - QB ARG 46 - H GLU 414 lone 1 97 - 1 - HB2 ARG 124 - H GLU 114 lone 1 90 - 1 - HB3 GLU 125 - H GLU 114 lone 0 78 - 1 - HB3 GLU 125 - H GLU 414 lone 0 78 - 1 - Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.10 A): 7 out of 16 assignments used, quality = 0.90: HG2 GLU 114 + H ALA 415 OK 50 92 - 55 - 3870=14, 2.5/3859=11...(13) HG2 GLU 114 + H ALA 115 OK 50 92 - 55 - 2.5/3859=18, 3870=14...(10) HB2 PRO 58 + H ALA 415 OK 23 96 - 25 - 2172/4.6=3, 3.0/568=3...(10) HB2 PRO 58 + H ALA 115 OK 23 96 - 24 - 2172/4.6=3, 512/3.9=3...(11) HG2 GLU 85 + H ALA 415 OK 11 92 - 12 - 1390/3.6=2, 512/4.0=1...(5) HG2 GLU 85 + H ALA 115 OK 11 92 - 12 - 1390/3.6=2, 512/3.9=1...(5) HG2 GLU 60 + H ALA 415 OK 11 100 - 11 - 2243/4.6=4, 504/3.6=1 HG2 GLU 60 - H ALA 115 lone 9 100 - 9 - 2243/4.6=4, 504/3.6=1 QG GLN 105 - H ALA 415 lone 4 100 - 4 - QG GLN 105 - H ALA 115 lone 4 100 - 4 - HG2 GLU 81 - H ALA 415 lone 3 96 - 3 - HG2 GLU 81 - H ALA 115 lone 3 96 - 3 - HB2 PRO 98 - H ALA 415 lone 3 99 - 3 - HB2 PRO 98 - H ALA 115 lone 3 99 - 3 - HG2 GLU 76 - H ALA 415 lone 1 87 - 2 - HG2 GLU 76 - H ALA 115 lone 1 87 - 2 - Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 5 out of 28 assignments used, quality = 0.94: QB GLU 114 + H ALA 115 OK 65 98 - 67 - 3.9=52, 3.4/534=8...(9) QB GLU 114 + H ALA 415 OK 42 98 - 43 - 3859=9, 2.5/3870=6...(13) HG2 PRO 109 + H ALA 415 OK 35 100 - 35 - 2.3/1283=5, 3.8/573=5...(14) HG2 PRO 109 + H ALA 115 OK 35 100 - 35 - 2.3/1283=5, 3.8/573=5...(14) HB2 PRO 112 + H ALA 415 OK 29 99 - 29 - 2.3/3804=6, 1.8/1283=4...(9) HB2 PRO 112 - H ALA 115 OK 28 99 - 28 - 2.3/3804=6, 1.8/1283=4...(9) HB2 LEU 118 - H ALA 415 OK 22 90 - 25 - 3.0/1857=3, 3.1/3917=3...(9) HB2 LEU 118 - H ALA 115 OK 22 90 - 24 - 3.0/1857=3, 3.1/3917=3...(8) QB GLN 59 - H ALA 415 OK 12 100 - 12 - 2211/4.6=2, 2.5/569=1...(5) QB GLN 59 - H ALA 115 OK 12 100 - 12 - 2211/4.6=2, 3.3/565=1...(4) QB GLU 85 - H ALA 415 lone 8 87 - 9 - 331/3.6=1, 2.5/1281=1 QB GLU 85 - H ALA 115 lone 8 87 - 9 - 331/3.6=1 HB2 GLU 60 - H ALA 415 lone 3 81 - 4 - HB2 GLU 60 - H ALA 115 lone 3 81 - 4 - QB GLU 67 - H ALA 415 lone 3 89 - 3 - QB GLU 67 - H ALA 115 lone 3 89 - 3 - HG3 PRO 98 - H ALA 415 lone 3 100 - 3 - 1563/4.6=1 QB GLN 105 - H ALA 415 lone 3 97 - 3 - QB GLN 105 - H ALA 115 lone 3 97 - 3 - HG3 PRO 98 - H ALA 115 lone 3 100 - 3 - HG3 PRO 40 - H ALA 415 lone 3 99 - 3 - HG3 PRO 40 - H ALA 115 lone 3 99 - 2 - QB PRO 75 - H ALA 415 lone 2 90 - 2 - QB PRO 75 - H ALA 115 lone 2 90 - 2 - HG3 PRO 97 - H ALA 415 lone 2 100 - 2 - HG3 PRO 97 - H ALA 115 lone 2 100 - 2 - HB3 PRO 38 - H ALA 415 lone 1 71 - 1 - HB3 PRO 38 - H ALA 115 lone 1 71 - 1 - Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 8 out of 20 assignments used, quality = 0.92: HB3 PRO 109 + H ALA 415 OK 44 95 - 47 - 2.3/573=8, 3686/2.9=7...(15) HB3 PRO 109 + H ALA 115 OK 44 95 - 46 - 2.3/573=8, 3686/2.9=7...(14) HB3 PRO 112 + H ALA 415 OK 32 98 - 33 - 2.3/3804=7, 3.9/543=5...(11) HB3 PRO 112 + H ALA 115 OK 31 98 - 32 - 2.3/3804=7, 3.9/543=5...(12) HB3 GLU 113 + H ALA 415 OK 18 85 - 21 - 4.2/534=5, 4.0/543=5...(7) HB3 GLU 113 + H ALA 115 OK 17 85 - 20 - 4.2/534=7, 4.0/543=5...(6) QB ALA 61 + H ALA 115 OK 12 99 - 12 - 1601/2.9=4, 1596/1288=1 QB ALA 61 + H ALA 415 OK 11 99 - 11 - 1601/2.9=3, 1596/1288=1 HG LEU 96 - H ALA 415 poor 9 71 - 12 - ~1679=4, ~3320=2...(4) HG LEU 96 - H ALA 115 poor 9 71 - 12 - ~1679=4, ~3320=2...(4) HB3 ARG 103 - H ALA 415 lone 2 89 - 2 - HB3 ARG 103 - H ALA 115 lone 2 89 - 2 - HB2 ARG 74 - H ALA 415 lone 1 78 - 1 - HB2 ARG 74 - H ALA 115 lone 1 78 - 1 - HB2 LYS 80 - H ALA 415 lone 1 68 - 1 - HB2 LYS 80 - H ALA 115 lone 1 68 - 1 - QB ARG 46 - H ALA 415 lone 1 71 - 1 - QB ARG 46 - H ALA 115 lone 1 71 - 1 - 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 83 90 - 92 - 2.9=90, 3.7/630=6...(5) QB ALA 115 + H ALA 415 OK 28 90 - 31 - 1690=7, 3.7/630=4...(10) HG LEU 62 + H ALA 415 OK 13 63 - 20 - 2.1/8310=5, ~1678=2...(7) HG LEU 62 + H ALA 115 OK 13 63 - 20 - 2.1/8310=5, ~1678=2...(8) QB ALA 42 - H ALA 415 lone 1 78 - 1 - QB ALA 42 - H ALA 115 lone 1 78 - 1 - QB ALA 55 - H ALA 115 lone 1 96 - 1 - QB ALA 55 - H ALA 415 lone 1 96 - 1 - QB ALA 102 - H ALA 415 lone 1 71 - 1 - QB ALA 102 - H ALA 115 lone 1 71 - 1 - ?HB3 LEU 73 - H ALA 115 lone 0 74 - 0 - ?HB3 LEU 73 - H ALA 415 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 = 0.76: QB ALA 116 + H ALA 115 OK 44 89 - 49 - 4.6/1284=13, 2.9/630=13...(13) QB ALA 116 + H ALA 415 OK 32 89 - 37 - 2.9/630=8, 2.1/3896=5...(12) HB2 LEU 73 + H ALA 415 OK 20 99 - 21 - 1.8/1287=4, ~1679=3...(6) HB2 LEU 73 + H ALA 115 OK 19 99 - 20 - 1.8/1287=4, ~1679=3...(6) ?HB3 LEU 73 - H ALA 415 lone 2 91 - 2 - ?HB3 LEU 73 - H ALA 115 lone 2 91 - 2 - HG3 GLN 91 - H ALA 415 lone 2 92 - 2 - HG3 GLN 91 - H ALA 115 lone 2 92 - 2 - QG2 THR 56 - H ALA 415 lone 1 85 - 2 - QG2 THR 56 - H ALA 115 lone 1 85 - 2 - 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 415 OK 49 100 - 50 - 3917=8, 2.1/3922=5...(17) QD2 LEU 118 + H ALA 115 OK 48 100 - 48 - 3917=8, 2.1/3922=5...(16) QD1 LEU 118 + H ALA 415 OK 37 81 - 46 - 2.1/3917=6, 3922=5...(18) QD1 LEU 118 + H ALA 115 OK 36 81 - 44 - 2.1/3917=6, 3922=5...(16) QG1 VAL 88 + H ALA 415 OK 27 100 - 27 - 2.1/3152=3, 1681/2.9=3...(11) QG1 VAL 88 + H ALA 115 OK 27 100 - 27 - 2.1/3152=3, 1681/2.9=3...(11) HB3 LEU 96 - H ALA 415 OK 21 98 - 21 - ~1679=4, 3.1/3356=3...(8) HB3 LEU 96 - H ALA 115 OK 21 98 - 21 - ~1679=4, 3.1/3356=3...(8) QG2 ILE 100 - H ALA 415 OK 14 97 - 14 - 1681/2.9=2, 1677/4.6=1, 1676=1 QG2 ILE 100 - H ALA 115 OK 13 97 - 14 - 1681/2.9=2, 1677/4.6=1, 1676=1 QD1 LEU 93 - H ALA 415 poor 10 73 - 13 - 2.1/3293=3, 3299=2, 3287/3.6=1 QD1 LEU 93 - H ALA 115 poor 10 73 - 13 - 2.1/3293=3, 3299=2, 3287/3.6=1 QG1 VAL 77 - H ALA 415 lone 9 99 - 9 - 3880/4.0=1 QG1 VAL 77 - H ALA 115 lone 9 99 - 9 - 3880/3.9=1 ?HB3 LEU 73 - H ALA 415 lone 9 100 - 8 - 3880/4.0=1, 1278/4.6=1 ?HB3 LEU 73 - H ALA 115 lone 8 100 - 8 - 3880/3.9=1, 1278/4.6=1 QG2 VAL 77 - H ALA 415 lone 5 71 - 7 - QG2 VAL 77 - H ALA 115 lone 5 71 - 7 - QD2 LEU 86 - H ALA 415 lone 4 81 - 5 - QD2 LEU 86 - H ALA 115 lone 4 81 - 5 - Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 6 out of 10 assignments used, quality = 0.62: QD1 LEU 65 + H ALA 415 OK 19 99 - 19 - 1680/2.9=5, 1279/4.6=2...(4) QD1 LEU 65 + H ALA 115 OK 18 99 - 19 - 1680/2.9=5, 1279/4.6=2...(4) ?HB3 LEU 73 + H ALA 415 OK 13 96 - 14 - 1680/2.9=5, 1279/4.6=3 QD2 LEU 89 + H ALA 415 OK 13 76 - 18 - 1680/2.9=3, 979/4.6=2...(5) ?HB3 LEU 73 + H ALA 115 OK 13 96 - 13 - 1680/2.9=4, 1279/4.6=3 QD2 LEU 89 + H ALA 115 OK 13 76 - 17 - 1680/2.9=3, 979/4.6=2...(5) QD1 LEU 84 - H ALA 415 poor 10 81 - 12 - 1680/2.9=2, 8321=2...(4) QD1 LEU 84 - H ALA 115 poor 10 81 - 12 - 8321=2, 1680/2.9=2...(4) QD1 LEU 87 - H ALA 415 lone 4 81 - 5 - 1279/4.6=1 QD1 LEU 87 - H ALA 115 lone 4 81 - 5 - 1279/4.6=1 Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 4 out of 4 assignments used, quality = 0.90: QD1 LEU 62 + H ALA 415 OK 64 100 - 64 - 8310=18, 978/4.6=9...(23) QD1 LEU 62 + H ALA 115 OK 64 100 - 64 - 8310=18, 978/4.6=9...(23) ?HB3 LEU 73 + H ALA 415 OK 11 69 - 16 - 1679/2.9=6, 978/4.6=4 ?HB3 LEU 73 + H ALA 115 OK 10 69 - 15 - 1679/2.9=5, 978/4.6=3 Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 4 out of 10 assignments used, quality = 0.61: HB2 ASP 120 + H ALA 417 OK 28 73 - 38 - 1492/3.0=9, ~1485=8...(7) HB2 ASP 120 + H ALA 117 OK 27 73 - 37 - 1492/2.9=9, ~1485=8...(7) QB TYR 52 + H ALA 417 OK 14 100 - 14 - 3.9/57=5, 2.5/577=4 QB TYR 52 + H ALA 117 OK 14 100 - 14 - 3.9/57=5, 2.5/577=4 HD3 ARG 78 - H ALA 417 lone 5 99 - 5 - HD3 ARG 78 - H ALA 117 lone 5 99 - 5 - HB2 ASP 37 - H ALA 417 lone 2 96 - 2 - HB2 ASP 37 - H ALA 117 lone 1 96 - 2 - HB3 TRP 72 - H ALA 117 lone 1 89 - 1 - HB3 TRP 72 - H ALA 417 lone 1 89 - 1 - Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 8 out of 20 assignments used, quality = 0.87: HB2 PRO 58 + H ALA 417 OK 44 100 - 45 - 2132/3.6=13, 8259/3.6=8...(10) HB2 PRO 58 + H ALA 117 OK 43 100 - 44 - 2132/3.6=13, 8259/3.6=8...(10) HG2 GLU 114 + H ALA 117 OK 17 99 - 17 - 4.0/577=5, 5.0/574=4...(5) HG2 GLU 114 + H ALA 417 OK 17 99 - 17 - 4.0/577=4, 5.0/574=4...(5) HG2 GLU 60 + H ALA 417 OK 14 99 - 15 - 1622/3.6=3, 2243/4.6=2...(5) HG2 GLU 60 + H ALA 117 OK 14 99 - 14 - 1622/3.6=3, 2243/4.6=2...(5) HG2 GLU 67 + H ALA 417 OK 12 73 - 16 - 1.8/1291=3, 8138/3.6=3...(5) HG2 GLU 67 + H ALA 117 OK 11 73 - 15 - 1.8/1291=3, 8138/3.6=3...(5) HB2 PRO 98 - H ALA 417 lone 8 100 - 8 - 1622/3.6=2, 409/3.6=1, 3.0/575=1 HB2 PRO 98 - H ALA 117 lone 8 100 - 8 - 1622/3.6=2, 409/3.6=1, 3.0/575=1 HG2 GLU 81 - H ALA 417 lone 6 85 - 7 - 5.0/574=2, 3.0/1293=1...(4) HG2 GLU 81 - H ALA 117 lone 6 85 - 7 - 5.0/574=2, 3.0/1293=1...(4) HG2 GLN 101 - H ALA 417 lone 6 73 - 8 - 8138/3.6=2, 4109/4.6=2 HG2 GLN 101 - H ALA 117 lone 5 73 - 7 - 8138/3.6=2, 4109/4.6=2 HG2 GLU 85 - H ALA 417 lone 5 99 - 5 - 2.5/1292=1 HG2 GLU 85 - H ALA 117 lone 5 99 - 5 - 2.5/1292=1 QG GLN 105 - H ALA 417 lone 2 100 - 2 - QG GLN 105 - H ALA 117 lone 2 100 - 2 - HG2 GLU 76 - H ALA 417 lone 2 97 - 2 - HG2 GLU 76 - H ALA 117 lone 2 97 - 2 - Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 8 out of 24 assignments used, quality = 0.79: HG2 PRO 58 + H ALA 417 OK 25 83 - 31 - 2.3/577=6, 2.3/1290=6...(8) HG2 PRO 58 + H ALA 117 OK 25 83 - 30 - 2.3/577=6, 1621/3.6=6...(8) HG3 GLU 113 + H ALA 417 OK 16 89 - 18 - 3839/3.6=5, 3.0/1293=3...(5) HG3 GLU 113 + H ALA 117 OK 15 89 - 18 - 3839/3.6=5, 3.0/1293=3...(5) HB2 LEU 89 + H ALA 417 OK 15 71 - 22 - 1.8/1891=4, 4.0/533=3...(8) HB2 LEU 89 + H ALA 117 OK 15 71 - 21 - 1.8/1891=4, 4.0/533=3...(8) HG3 GLU 67 + H ALA 417 OK 15 95 - 16 - 2476/4.6=3, 1621/3.6=2...(6) HG3 GLU 67 + H ALA 117 OK 14 95 - 15 - 2476/4.6=2, 1621/3.6=2...(5) HG3 GLU 114 - H ALA 117 poor 9 60 - 16 - 4.0/577=4, 2.5/1292=3...(5) HG3 GLU 114 - H ALA 417 poor 9 60 - 16 - 4.0/577=4, 2.5/1292=3...(5) HB VAL 119 - H ALA 417 poor 8 60 - 13 - 2.1/1298=6, 3960/3.6=3 HB VAL 119 - H ALA 117 poor 7 60 - 12 - 2.1/1298=6, 3960/3.6=2 HG3 GLU 81 - H ALA 417 lone 5 81 - 6 - 5.0/574=1, 3.0/1293=1 HG3 GLU 81 - H ALA 117 lone 5 81 - 6 - 5.0/574=1, 3.0/1293=1 HG3 GLU 85 - H ALA 417 lone 4 87 - 5 - HG3 GLU 85 - H ALA 117 lone 4 87 - 5 - HG2 PRO 40 - H ALA 417 lone 3 68 - 5 - HG2 PRO 40 - H ALA 117 lone 3 68 - 5 - QG GLU 54 - H ALA 417 lone 3 76 - 4 - QG GLU 54 - H ALA 117 lone 3 76 - 4 - HB2 MET 83 - H ALA 417 lone 2 81 - 3 - HB2 MET 83 - H ALA 117 lone 2 81 - 3 - HB2 PRO 38 - H ALA 417 lone 2 68 - 3 - HB2 PRO 38 - H ALA 117 lone 2 68 - 3 - Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 8 out of 32 assignments used, quality = 0.82: HB2 LEU 118 + H ALA 117 OK 26 100 - 26 - 4.0/574=15, 3.0/1293=4...(5) QB GLU 114 + H ALA 417 OK 21 96 - 23 - 2.5/577=5, 3.4/574=4...(8) QB GLU 114 + H ALA 117 OK 21 96 - 22 - 2.5/577=5, 3.4/574=4...(8) HB2 LEU 118 + H ALA 417 OK 20 100 - 20 - 4.0/574=6, 1303/4.6=4...(6) QB GLN 59 + H ALA 417 OK 19 90 - 22 - 8137/3.6=4, 2.5/2216=4...(8) QB GLN 59 + H ALA 117 OK 18 90 - 20 - 8137/3.6=4, 2.5/2216=3...(7) QB GLU 67 + H ALA 417 OK 13 100 - 13 - 8137/3.6=2, 2.5/1291=2...(6) QB GLU 67 + H ALA 117 OK 13 100 - 13 - 8137/3.6=2, 2.5/1291=2...(6) HB2 GLU 60 - H ALA 417 lone 10 100 - 10 - 8137/3.6=2, 3.0/1290=1 HB2 GLU 60 - H ALA 117 lone 9 100 - 9 - 8137/3.6=1, 3.0/1290=1 HB2 PRO 112 - H ALA 417 poor 9 63 - 14 - 1.8/1293=3, 8137/3.6=2...(6) HB2 PRO 112 - H ALA 117 poor 9 63 - 14 - 1.8/1293=3, 8137/3.6=2...(6) QB GLU 85 - H ALA 417 lone 7 100 - 7 - 3042/4.6=1, ~3904=1 QG GLU 53 - H ALA 417 lone 7 65 - 10 - 3.4/3902=1 QG GLU 53 - H ALA 117 lone 7 65 - 10 - 3.4/3902=1 HB3 GLN 64 - H ALA 417 lone 6 92 - 7 - 3.0/577=2 QB GLU 85 - H ALA 117 lone 6 100 - 6 - 3042/4.6=1 HB3 GLN 64 - H ALA 117 lone 6 92 - 7 - 3.0/577=2 HG3 PRO 98 - H ALA 417 lone 5 73 - 7 - 1563/4.6=2 HG3 PRO 98 - H ALA 117 lone 5 73 - 7 - 1563/4.6=2 HG3 PRO 40 - H ALA 417 lone 5 92 - 5 - 1563/4.6=1 HG3 PRO 40 - H ALA 117 lone 5 92 - 5 - QG GLU 90 - H ALA 417 lone 3 93 - 3 - QG GLU 90 - H ALA 117 lone 3 93 - 3 - HG2 PRO 109 - H ALA 417 lone 3 83 - 3 - HG2 PRO 109 - H ALA 117 lone 2 83 - 3 - HG3 PRO 97 - H ALA 417 lone 2 68 - 3 - 2.3/575=1 HG3 PRO 97 - H ALA 117 lone 2 68 - 3 - 2.3/575=1 HG3 MET 83 - H ALA 417 lone 2 73 - 3 - HG3 MET 83 - H ALA 117 lone 2 73 - 3 - QB GLN 71 - H ALA 417 lone 2 92 - 2 - QB GLN 71 - H ALA 117 lone 2 92 - 2 - Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 6 out of 24 assignments used, quality = 0.64: HG LEU 118 + H ALA 117 OK 23 99 - 23 - 5.2/574=12, 2.1/1297=4...(4) HG LEU 118 + H ALA 417 OK 19 99 - 20 - 3912/4.6=6, 5.2/574=4...(6) HB3 GLU 113 + H ALA 417 OK 14 98 - 14 - 4.2/574=3, 3.0/575=2...(5) HB3 GLU 113 + H ALA 117 OK 14 98 - 14 - 4.2/574=3, 3.0/575=3...(5) HB3 PRO 112 + H ALA 417 OK 12 85 - 14 - 8267/2303=2, 3.0/575=2...(7) HB3 PRO 112 + H ALA 117 OK 12 85 - 14 - 8267/2303=2, 3.0/575=2...(7) HB2 LEU 93 - H ALA 117 lone 7 100 - 7 - 3280=1 HB2 LEU 93 - H ALA 417 lone 7 100 - 7 - 3280=1 HG LEU 122 - H ALA 417 lone 6 99 - 6 - 3989/4.6=4 HB2 LEU 65 - H ALA 417 lone 6 85 - 7 - 169/3.6=1, 3.9/202=1 HB2 LEU 65 - H ALA 117 lone 6 85 - 7 - 169/3.6=1, 3.9/202=1 HB3 GLU 81 - H ALA 417 lone 6 96 - 6 - 4.4/574=2, 3.0/575=1 HG LEU 122 - H ALA 117 lone 5 99 - 6 - 3989/4.6=4 HB3 GLU 81 - H ALA 117 lone 5 96 - 6 - 4.4/574=2, 3.0/575=1 HB3 GLN 101 - H ALA 417 lone 3 76 - 4 - 974/4.6=1 HB3 GLN 101 - H ALA 117 lone 3 76 - 4 - 974/4.6=1 HB3 ARG 103 - H ALA 117 lone 2 97 - 2 - HB3 ARG 103 - H ALA 417 lone 2 97 - 2 - HB3 GLU 125 - H ALA 417 lone 1 99 - 1 - HB3 GLU 125 - H ALA 117 lone 1 99 - 1 - HB2 ARG 74 - H ALA 417 lone 1 99 - 1 - HB2 ARG 74 - H ALA 117 lone 1 99 - 1 - QB ARG 46 - H ALA 417 lone 1 100 - 1 - QB ARG 46 - H ALA 117 lone 1 100 - 1 - Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 2 out of 8 assignments used, quality = 0.84: QB ALA 116 + H ALA 117 OK 76 100 - 76 - 3.6=65, 4.6/1695=9...(8) QB ALA 116 + H ALA 417 OK 35 100 - 36 - 1659=10, 2.9/631=5...(11) HB2 LEU 73 - H ALA 417 lone 7 99 - 7 - 518/3.6=2, 981/4.6=2 HB2 LEU 73 - H ALA 117 lone 7 99 - 7 - 518/3.6=2, 981/4.6=2 ?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 117 lone 1 63 - 1 - HG3 GLN 91 - H ALA 417 lone 0 63 - 1 - Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 4 out of 8 assignments used, quality = 0.74: QB ALA 115 + H ALA 117 OK 33 100 - 33 - 4.6/1294=12, 3.7/631=9...(6) HG LEU 62 + H ALA 417 OK 28 99 - 28 - 2.1/1299=8, 982/4.6=4...(8) HG LEU 62 + H ALA 117 OK 27 99 - 28 - 2.1/1299=8, 982/4.6=4...(8) QB ALA 115 + H ALA 417 OK 27 100 - 27 - 3.7/631=6, 4.6/1294=5...(7) 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 = 0.86: QB ALA 117 + H ALA 117 OK 80 100 - 80 - 2.9=75, 3.6/574=8...(6) QB ALA 117 + H ALA 417 OK 27 100 - 28 - 1695=10, 2.1/3902=4...(8) QB ALA 63 - H ALA 117 lone 3 71 - 4 - QB ALA 63 - H ALA 417 lone 3 71 - 4 - 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 - 2 - HB2 LEU 96 - H ALA 117 lone 2 83 - 2 - HG3 ARG 70 - H ALA 417 lone 2 100 - 2 - HG3 ARG 70 - H ALA 117 lone 2 100 - 2 - HB3 ARG 78 - H ALA 417 lone 2 100 - 2 - HB3 ARG 78 - 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 0 100 - 0 - QG ARG 108 - H ALA 117 lone 0 100 - 0 - HB3 LYS 80 - H ALA 417 lone 0 68 - 0 - HB3 LYS 80 - H ALA 117 lone 0 68 - 0 - ?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): 6 out of 20 assignments used, quality = 0.75: QG1 VAL 88 + H ALA 417 OK 26 100 - 27 - 2.1/1298=10, 4.1/533=3...(6) QG1 VAL 88 + H ALA 117 OK 26 100 - 26 - 2.1/1298=10, 4.1/533=3...(6) QD2 LEU 118 + H ALA 117 OK 24 97 - 25 - 4.8/574=14, 2.1/1293=5...(4) QD2 LEU 118 + H ALA 417 OK 21 97 - 21 - 3916/4.6=6, 4.8/574=5...(5) QD1 LEU 118 + H ALA 117 OK 15 63 - 24 - 4.8/574=14, 2.1/1293=5 QD1 LEU 118 + H ALA 417 OK 11 63 - 18 - 4.8/574=5, 2.1/1293=5...(5) QG2 ILE 100 - H ALA 417 lone 9 100 - 9 - 1610/1298=2, 1677/4.6=1 QG2 ILE 100 - H ALA 117 lone 9 100 - 9 - 1610/1298=2, 1677/4.6=1 HB3 LEU 96 - H ALA 417 lone 8 90 - 9 - 3884/3.6=1, 3.0/3368=1 HB3 LEU 96 - H ALA 117 lone 8 90 - 9 - 3884/3.6=1 QG1 VAL 77 - H ALA 417 lone 6 100 - 6 - QG1 VAL 77 - H ALA 117 lone 6 100 - 6 - QG2 VAL 77 - H ALA 417 lone 5 87 - 6 - QG2 VAL 77 - H ALA 117 lone 5 87 - 5 - QD1 ILE 100 - H ALA 417 lone 4 73 - 6 - 8114/57=2 QD1 ILE 100 - H ALA 117 lone 4 73 - 5 - 8114/57=2 QD2 LEU 86 - H ALA 417 lone 3 93 - 3 - QD2 LEU 86 - H ALA 117 lone 3 93 - 3 - ?HB3 LEU 73 - H ALA 417 lone 2 100 - 2 - ?HB3 LEU 73 - H ALA 117 lone 2 100 - 2 - Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.55 A): 4 out of 6 assignments used, quality = 0.45: QG2 VAL 88 + H ALA 417 OK 17 98 - 18 - 2.1/1297=5, 4.1/533=3...(4) QG2 VAL 88 + H ALA 117 OK 17 98 - 17 - 2.1/1297=5, 4.1/533=3...(4) QG1 VAL 119 + H ALA 417 OK 11 65 - 17 - 3883/3.6=6, 8239/4.6=4 QG1 VAL 119 + H ALA 117 OK 10 65 - 15 - 3883/3.6=6, 8239/4.6=4 ?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): 3 out of 4 assignments used, quality = 0.87: QD1 LEU 62 + H ALA 417 OK 62 100 - 62 - 1619/3.6=20, 2.1/1295=11...(14) QD1 LEU 62 + H ALA 117 OK 61 100 - 62 - 1619/3.6=19, 2.1/1295=11...(14) ?HB3 LEU 73 + H ALA 417 OK 10 69 - 15 - 8140/3.6=5, 978/4.6=4 ?HB3 LEU 73 - H ALA 117 poor 10 69 - 14 - 8140/3.6=4, 978/4.6=4 Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 4 out of 60 assignments used, quality = 0.91: QB ARG 123 + H ARG 123 OK 73 96 - 76 - 3.4=63, 4.0/591=7...(11) QB ARG 123 + H ARG 423 OK 51 96 - 54 - 4048=10, 1230/2.9=7...(21) HG LEU 122 + H ARG 123 OK 20 65 - 31 - 4.3/3985=7, 3.0/1884=5...(10) HG LEU 122 + H ARG 423 OK 20 65 - 31 - 3.0/1884=3, 4.3/3985=3...(13) HG LEU 118 - H LEU 118 poor 8 24 - 34 - 5.2=18, 888/3.0=4...(9) HG LEU 118 - H LEU 418 poor 8 24 - 31 - ~887=3, 528/2.9=3...(16) HG LEU 118 - H ARG 423 lone 5 65 - 7 - 3910/3.6=2, 3911/4.6=2 HG LEU 118 - H ARG 123 lone 4 65 - 7 - 3910/3.6=2, 3911/4.6=2 QG PRO 75 - H ARG 423 lone 3 71 - 4 - HG LEU 122 - H LEU 418 poor 3 24 - 12 - 4017/4.0=2, 4004/2.9=2...(6) HG LEU 122 - H LEU 118 poor 3 24 - 11 - 4017/4.0=2, 4004/3.0=2...(6) QG PRO 75 - H ARG 123 lone 3 71 - 4 - HB VAL 104 - H ARG 423 lone 2 100 - 2 - HB VAL 104 - H ARG 123 lone 2 100 - 2 - HB2 LEU 65 - H ARG 423 lone 1 92 - 1 - QB GLU 76 - H ARG 423 lone 1 60 - 2 - HB2 LEU 65 - H ARG 123 lone 1 92 - 1 - QB GLU 76 - H ARG 123 lone 1 60 - 2 - HB3 GLU 125 - H ARG 423 lone 1 68 - 2 - HB3 GLU 125 - H ARG 123 lone 1 68 - 2 - HB3 GLN 101 - H ARG 423 lone 1 97 - 1 - QB ARG 123 - H LEU 418 lone 1 41 - 3 - HB3 GLN 101 - H ARG 123 lone 1 97 - 1 - HB2 PRO 109 - H LEU 418 lone 1 22 - 5 - 3692/2.9=1 HB2 PRO 109 - H LEU 118 lone 1 22 - 5 - 3692/3.0=1 HB VAL 104 - H LEU 418 lone 1 46 - 2 - HB VAL 104 - H LEU 118 lone 1 46 - 2 - QB ARG 123 - H LEU 118 lone 1 41 - 2 - HB2 LEU 65 - H LEU 418 lone 1 38 - 2 - HB2 LEU 65 - H LEU 118 lone 1 38 - 2 - QB ARG 70 - H LEU 418 lone 1 36 - 2 - QB ARG 70 - H LEU 118 lone 1 36 - 2 - QB ARG 70 - H ARG 423 lone 1 89 - 1 - QB ARG 70 - H ARG 123 lone 1 89 - 1 - HB2 GLU 53 - H LEU 418 lone 0 41 - 1 - HB2 GLU 53 - H LEU 118 lone 0 41 - 1 - HB2 GLU 53 - H ARG 423 lone 0 96 - 0 - HB2 GLU 53 - H ARG 123 lone 0 96 - 0 - HB3 GLU 81 - H ARG 423 lone 0 78 - 0 - HB3 GLU 81 - H ARG 123 lone 0 78 - 0 - HB3 PRO 98 - H ARG 423 lone 0 65 - 0 - HB3 PRO 98 - H ARG 123 lone 0 65 - 0 - HB3 PRO 126 - H ARG 423 lone 0 83 - 0 - HB3 PRO 126 - H ARG 123 lone 0 83 - 0 - HB2 PRO 109 - H ARG 423 lone 0 60 - 1 - HB2 PRO 109 - H ARG 123 lone 0 60 - 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 LEU 418 lone 0 30 - 1 - HB3 GLU 81 - H LEU 118 lone 0 30 - 1 - HB3 PRO 126 - H LEU 418 lone 0 33 - 0 - HB3 PRO 126 - H LEU 118 lone 0 33 - 0 - HB3 GLU 125 - H LEU 418 lone 0 26 - 1 - HB3 GLU 125 - H LEU 118 lone 0 26 - 1 - 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 = 0.92: HG2 ARG 123 + H ARG 123 OK 58 100 - 58 - 4.9=27, 2.5/1300=10...(9) HG2 ARG 123 + H ARG 423 OK 53 100 - 54 - 2.5/4048=9, 3565=8...(16) HB2 LEU 122 + H ARG 123 OK 44 73 - 59 - 4.6=34, 3.0/3985=14...(9) HB2 LEU 122 + H ARG 423 OK 29 73 - 39 - 3.0/3985=6, 4.0/593=5...(12) HB ILE 100 - H ARG 123 lone 8 98 - 8 - 3.2/1302=1, ~3484=1 HB ILE 100 - H ARG 423 lone 8 98 - 8 - 3.2/1302=1, ~3484=1 HB3 ARG 124 - H ARG 123 lone 7 71 - 10 - 4.0/591=8 HB3 ARG 124 - H ARG 423 lone 6 71 - 9 - 4.0/591=5, 1338/4.6=3 HG2 ARG 103 - H ARG 423 lone 5 98 - 5 - HG2 ARG 103 - H ARG 123 lone 5 98 - 5 - HB2 LEU 122 - H LEU 418 poor 3 28 - 12 - 3.0/3989=2, 1.8/1881=2...(6) HG LEU 86 - H ARG 423 lone 3 87 - 4 - HB2 LEU 122 - H LEU 118 poor 3 28 - 12 - 3.0/3989=2, 1.8/1881=2...(6) HG LEU 86 - H ARG 123 lone 3 87 - 3 - HG2 ARG 103 - H LEU 418 lone 2 43 - 5 - HG LEU 87 - H ARG 423 lone 2 92 - 2 - HG2 ARG 103 - H LEU 118 lone 2 43 - 4 - HG LEU 87 - H ARG 123 lone 2 92 - 2 - HG LEU 84 - H ARG 423 lone 2 100 - 2 - HG LEU 84 - H ARG 123 lone 2 100 - 2 - HG2 ARG 123 - H LEU 418 lone 1 46 - 3 - HG3 PRO 112 - H ARG 423 lone 1 100 - 1 - HG3 PRO 112 - H ARG 123 lone 1 100 - 1 - HG3 PRO 112 - H LEU 118 lone 1 46 - 3 - HG3 PRO 112 - H LEU 418 lone 1 46 - 3 - HG2 ARG 123 - H LEU 118 lone 1 46 - 3 - HB3 ARG 74 - H ARG 423 lone 1 68 - 2 - HB3 ARG 74 - H ARG 123 lone 1 68 - 2 - HG LEU 86 - H LEU 418 lone 1 35 - 2 - HG LEU 86 - H LEU 118 lone 1 35 - 2 - HG2 GLN 91 - H ARG 423 lone 1 93 - 1 - HG2 GLN 91 - H ARG 123 lone 1 93 - 1 - HB ILE 100 - H LEU 418 lone 0 43 - 1 - HG LEU 84 - H LEU 118 lone 0 46 - 1 - HB ILE 100 - H LEU 118 lone 0 43 - 1 - HG LEU 84 - H LEU 418 lone 0 46 - 1 - HB3 GLU 41 - H ARG 423 lone 0 63 - 0 - HB3 GLU 41 - H ARG 123 lone 0 63 - 0 - HG LEU 87 - H LEU 418 lone 0 38 - 1 - HG LEU 87 - H LEU 118 lone 0 38 - 1 - HB3 ARG 124 - H LEU 418 lone 0 27 - 1 - HB3 ARG 124 - H LEU 118 lone 0 27 - 0 - HG2 GLN 91 - H LEU 418 lone 0 39 - 0 - HG2 GLN 91 - H LEU 118 lone 0 39 - 0 - 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 = 0.95: QD1 LEU 122 + H ARG 423 OK 55 99 - 56 - 4014/4.4=8, 3995/4.6=7...(20) QD2 LEU 122 + H ARG 423 OK 54 98 - 55 - 934/3.6=8, 4012/4.4=7...(20) QD1 LEU 122 + H ARG 123 OK 52 99 - 53 - 3.9/3985=14, 4014/4.6=10...(18) QD2 LEU 122 + H ARG 123 OK 51 98 - 52 - 3.9/3985=14, 3.1/1884=8...(19) QD1 ILE 100 - H ARG 123 OK 24 100 - 24 - 2729/5.2=7, 3484/3.0=3...(7) QD1 ILE 100 - H ARG 423 OK 24 100 - 24 - 2729/5.3=6, 3484/2.9=3...(8) QG2 VAL 77 - H ARG 423 OK 14 98 - 14 - 1737=2, 2.1/2774=1...(4) QG2 VAL 77 - H ARG 123 OK 13 98 - 13 - 1737=2, 2.1/2774=1...(4) QG2 ILE 100 - H ARG 123 poor 10 76 - 13 - 4039/3.4=2, ~3484=2, 2.1/1301=1 QG2 ILE 100 - H ARG 423 poor 10 76 - 13 - 4039/3.3=2, ~3484=2, 2.1/1301=1 QQG VAL 104 - H ARG 423 lone 9 100 - 9 - 3585/4.6=4 QQG VAL 104 - H ARG 123 lone 8 100 - 8 - 3585/4.6=4 QG1 VAL 77 - H ARG 423 poor 8 68 - 11 - 2.1/1737=2, 2.1/2774=1...(4) QD1 LEU 122 - H LEU 418 poor 8 44 - 17 - ~4004=3, 2.1/3989=3...(7) QD2 LEU 122 - H LEU 418 poor 8 43 - 17 - ~4004=3, 2.1/3989=3...(8) QG1 VAL 77 - H ARG 123 poor 7 68 - 11 - 2.1/1737=2, 2.1/2774=1...(4) QD1 LEU 122 - H LEU 118 poor 7 44 - 17 - ~4004=3, 2.1/3989=3...(7) QD2 LEU 122 - H LEU 118 poor 7 43 - 17 - ~4004=3, 2.1/3989=3...(8) QD2 LEU 86 - H ARG 423 lone 6 95 - 7 - QD2 LEU 86 - H ARG 123 lone 6 95 - 6 - QQG VAL 104 - H LEU 118 poor 6 46 - 12 - 3593/4.0=4, 3578/3.0=2...(6) QQG VAL 104 - H LEU 418 poor 6 46 - 12 - 3593/4.0=4, 3578/2.9=2...(6) ?HB3 LEU 73 - H ARG 423 lone 3 100 - 2 - ?HB3 LEU 73 - H ARG 123 lone 2 100 - 2 - QD2 LEU 86 - H LEU 418 lone 1 40 - 3 - QD2 LEU 86 - H LEU 118 lone 1 40 - 3 - QG2 VAL 77 - H LEU 418 lone 1 43 - 2 - QG2 VAL 77 - H LEU 118 lone 1 43 - 2 - QD1 ILE 100 - H LEU 418 lone 1 46 - 2 - QD1 ILE 100 - H LEU 118 lone 1 46 - 2 - ?HB3 LEU 73 - H LEU 418 lone 1 45 - 1 - ?HB3 LEU 73 - H LEU 118 lone 1 45 - 1 - QG2 ILE 100 - H LEU 418 lone 1 29 - 2 - QG2 ILE 100 - H LEU 118 lone 1 29 - 2 - QG1 VAL 77 - H LEU 418 lone 0 26 - 2 - QG1 VAL 77 - H LEU 118 lone 0 26 - 2 - Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 6 out of 64 assignments used, quality = 0.95: HB2 LEU 118 + H LEU 118 OK 78 100 - 78 - 4.0=63, 4.6/531=10...(12) HB2 LEU 118 + H LEU 418 OK 55 100 - 55 - 533/4.0=7, 531/2.9=6...(19) QB GLU 114 + H LEU 418 OK 20 100 - 21 - 3858=5, 3.9/534=3...(8) QB GLU 114 + H LEU 118 OK 20 100 - 20 - 3858=4, 3.9/534=3...(8) QB GLU 85 + H LEU 418 OK 11 100 - 11 - 3042=2, 3033/4.8=1, 3033/4.8=1 QB GLU 85 + H LEU 118 OK 10 100 - 10 - 3042=2, 3033/4.8=1, 3033/4.8=1 HG2 PRO 109 - H LEU 418 lone 8 95 - 9 - 3931/4.8=1, 538/4.0=1...(6) HG2 PRO 109 - H LEU 118 lone 8 95 - 9 - 3931/4.8=1, 538/4.0=1...(6) HB2 GLU 60 - H LEU 418 lone 8 99 - 8 - 3.0/2243=2, 3.0/2240=1...(4) HB2 GLU 60 - H LEU 118 lone 7 99 - 7 - 3.0/2243=2, 3.0/2240=1...(4) HB2 GLU 60 - H ARG 423 poor 7 45 - 16 - 3.0/2243=4, 3.0/2240=4...(5) HB2 GLU 60 - H ARG 123 poor 7 45 - 15 - 3.0/2243=4, 3.0/2240=3...(5) HB2 PRO 112 - H LEU 418 lone 5 81 - 7 - HB2 PRO 112 - H LEU 118 lone 5 81 - 7 - QB GLU 67 - H LEU 418 lone 5 100 - 5 - QB GLU 67 - H LEU 118 lone 5 100 - 4 - QB GLN 59 - H LEU 418 lone 4 98 - 4 - 2213/4.6=1, 2.5/586=1 QB GLN 59 - H LEU 118 lone 4 98 - 4 - 2213/4.6=1 QB GLN 71 - H LEU 418 lone 3 78 - 3 - QB GLN 71 - H LEU 118 lone 2 78 - 3 - QG GLU 90 - H LEU 418 lone 2 81 - 2 - QG GLU 90 - H LEU 118 lone 2 81 - 2 - QB GLN 105 - H LEU 418 lone 2 73 - 2 - QB GLN 105 - H LEU 118 lone 2 73 - 2 - HB3 GLN 64 - H LEU 418 lone 1 78 - 2 - HB3 GLN 64 - H LEU 118 lone 1 78 - 2 - HG3 PRO 40 - H LEU 418 lone 1 99 - 1 - HG3 PRO 40 - H LEU 118 lone 1 99 - 1 - HG3 PRO 97 - H LEU 418 lone 1 85 - 1 - HG3 PRO 97 - H LEU 118 lone 1 85 - 1 - QB PRO 75 - H ARG 423 lone 1 21 - 4 - QB PRO 75 - H ARG 123 lone 1 21 - 4 - HG3 PRO 98 - H LEU 418 lone 1 89 - 1 - HG3 PRO 98 - H LEU 118 lone 1 89 - 1 - QB GLU 114 - H ARG 423 lone 1 46 - 2 - QB GLU 114 - H ARG 123 lone 1 46 - 2 - HB3 GLN 64 - H ARG 423 lone 1 30 - 2 - HB3 GLN 64 - H ARG 123 lone 1 30 - 2 - QB GLN 59 - H ARG 423 lone 1 43 - 1 - QB GLN 59 - H ARG 123 lone 1 43 - 1 - QB GLU 67 - H ARG 423 lone 1 46 - 1 - QB GLU 67 - H ARG 123 lone 1 46 - 1 - HB2 LEU 118 - H ARG 423 lone 0 46 - 1 - HB2 LEU 118 - H ARG 123 lone 0 46 - 1 - HB2 PRO 112 - H ARG 423 lone 0 32 - 1 - HB2 PRO 112 - H ARG 123 lone 0 32 - 1 - QB GLU 85 - H ARG 423 lone 0 46 - 0 - QB GLU 85 - H ARG 123 lone 0 46 - 0 - QB PRO 75 - H LEU 118 lone 0 57 - 0 - QB PRO 75 - H LEU 418 lone 0 57 - 0 - HG3 PRO 98 - H ARG 423 lone 0 36 - 1 - HG2 PRO 109 - H ARG 423 lone 0 40 - 1 - HG2 PRO 109 - H ARG 123 lone 0 40 - 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 - QB GLN 105 - H ARG 423 lone 0 28 - 1 - QB GLN 105 - H ARG 123 lone 0 28 - 1 - QB GLN 71 - H ARG 423 lone 0 30 - 0 - QB GLN 71 - H ARG 123 lone 0 30 - 0 - HG3 PRO 40 - H ARG 123 lone 0 44 - 0 - HG3 PRO 40 - H ARG 423 lone 0 44 - 0 - 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 = 0.79: QB ALA 117 + H LEU 118 OK 75 100 - 75 - 3.6=71, 2.9/574=14 QB ALA 117 + H LEU 418 OK 18 100 - 19 - 1694=7, 2.9/574=5...(5) HB3 ARG 78 - H LEU 418 lone 2 97 - 2 - HB3 ARG 78 - H LEU 118 lone 2 97 - 2 - HG3 ARG 70 - H LEU 418 lone 2 97 - 2 - HG3 ARG 70 - H LEU 118 lone 2 97 - 2 - QG ARG 108 - H ARG 423 lone 2 42 - 4 - QG ARG 108 - H ARG 123 lone 2 42 - 4 - HB2 LEU 96 - H LEU 418 lone 1 65 - 2 - HB2 LEU 96 - H LEU 118 lone 1 65 - 2 - HB3 LEU 68 - H LEU 418 lone 1 100 - 1 - HB3 ARG 78 - H ARG 423 lone 1 42 - 2 - 1.8/2828=1 HB3 LEU 68 - H LEU 118 lone 1 100 - 1 - HB3 ARG 78 - H ARG 123 lone 1 42 - 2 - 1.8/2828=1 HB2 ARG 44 - H LEU 418 lone 1 92 - 1 - HB2 ARG 44 - H LEU 118 lone 1 92 - 1 - HB3 LYS 80 - H LEU 418 lone 0 85 - 1 - QG ARG 108 - H LEU 418 lone 0 97 - 0 - QG ARG 108 - H LEU 118 lone 0 97 - 0 - HB3 LYS 80 - H LEU 118 lone 0 85 - 1 - HG3 ARG 70 - H ARG 423 lone 0 42 - 1 - HG3 ARG 70 - H ARG 123 lone 0 42 - 1 - ?HB3 LEU 73 - H LEU 418 lone 0 60 - 0 - ?HB3 LEU 73 - H LEU 118 lone 0 60 - 0 - HB3 LEU 68 - H ARG 423 lone 0 46 - 0 - HB3 LEU 68 - H ARG 123 lone 0 46 - 0 - QB ALA 117 - H ARG 423 lone 0 46 - 0 - QB ALA 117 - H ARG 123 lone 0 46 - 0 - HB3 LYS 80 - H ARG 423 lone 0 34 - 0 - HB3 LYS 80 - H ARG 123 lone 0 34 - 0 - HB2 LEU 96 - H ARG 423 lone 0 24 - 0 - HB2 LEU 96 - H ARG 123 lone 0 24 - 0 - HB2 ARG 44 - H ARG 123 lone 0 38 - 0 - HB2 ARG 44 - H ARG 423 lone 0 38 - 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 = 0.96: QD2 LEU 118 + H LEU 118 OK 65 100 - 65 - 4.8=35, 887/3.0=11...(12) QD2 LEU 118 + H LEU 418 OK 61 100 - 61 - 887/2.9=12, 3916=11...(20) QD1 LEU 118 + H LEU 118 OK 51 81 - 63 - 4.8=35, 2.1/3912=8...(11) QD1 LEU 118 + H LEU 418 OK 45 81 - 56 - 2.1/3916=8, 3921=8...(19) HB3 LEU 96 - H LEU 418 lone 5 98 - 5 - 1313/4.6=1 QG1 VAL 88 - H LEU 418 lone 5 100 - 5 - 1297/4.6=2 HB3 LEU 96 - H LEU 118 lone 5 98 - 5 - 1313/4.6=1 QG1 VAL 88 - H LEU 118 lone 5 100 - 5 - 1297/4.6=2 QG2 ILE 100 - H ARG 123 lone 4 42 - 10 - 4039/3.4=1, ~3484=1, 1675/4.6=1 QG2 ILE 100 - H ARG 423 lone 4 42 - 9 - 4039/3.3=1, ~3484=1, 1675/4.6=1 QG2 ILE 100 - H LEU 418 lone 3 97 - 3 - QG2 ILE 100 - H LEU 118 lone 3 97 - 3 - QG1 VAL 77 - H LEU 418 lone 2 99 - 2 - ?HB3 LEU 73 - H LEU 418 lone 2 100 - 2 - QG1 VAL 77 - H LEU 118 lone 2 99 - 2 - ?HB3 LEU 73 - H LEU 118 lone 2 100 - 2 - QD2 LEU 86 - H LEU 418 lone 2 81 - 3 - QD2 LEU 86 - H LEU 118 lone 2 81 - 3 - QG1 VAL 77 - H ARG 423 lone 2 44 - 4 - QG1 VAL 77 - H ARG 123 lone 2 44 - 4 - QD1 LEU 93 - H LEU 418 lone 2 73 - 2 - QD1 LEU 93 - H LEU 118 lone 2 73 - 2 - QG2 VAL 77 - H LEU 418 lone 1 71 - 2 - QG2 VAL 77 - H LEU 118 lone 1 71 - 2 - QG2 VAL 77 - H ARG 423 lone 1 27 - 4 - QD2 LEU 86 - H ARG 423 lone 1 32 - 3 - QG2 VAL 77 - H ARG 123 lone 1 27 - 4 - QD2 LEU 86 - H ARG 123 lone 1 32 - 3 - QG1 VAL 88 - H ARG 423 lone 1 46 - 1 - QG1 VAL 88 - H ARG 123 lone 1 46 - 1 - QD2 LEU 118 - H ARG 423 lone 1 46 - 1 - QD2 LEU 118 - H ARG 123 lone 1 46 - 1 - ?HB3 LEU 73 - H ARG 423 lone 1 46 - 1 - ?HB3 LEU 73 - H ARG 123 lone 0 46 - 1 - HB3 LEU 96 - H ARG 423 lone 0 43 - 1 - HB3 LEU 96 - H ARG 123 lone 0 43 - 1 - QD1 LEU 118 - H ARG 423 lone 0 32 - 1 - QD1 LEU 118 - H ARG 123 lone 0 32 - 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 = 0.65: HB2 PHE 92 + H VAL 419 OK 21 81 - 26 - 4.4/582=13, 2.5/627=8...(5) HB2 PHE 92 + H VAL 119 OK 21 81 - 26 - 4.4/582=13, 2.5/627=7...(5) HB3 PHE 92 + H VAL 419 OK 14 57 - 25 - 4.4/582=13, 2.5/627=8...(4) HB3 PHE 92 + H VAL 119 OK 14 57 - 25 - 4.4/582=13, 2.5/627=7...(4) HD2 ARG 78 + H VAL 419 OK 14 87 - 16 - 1.8/1307=8, 3.0/1311=4 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 4 99 - 4 - ~3945=1 HD2 ARG 66 - H VAL 119 lone 4 99 - 4 - ~3945=1 HE2 LYS 80 - H VAL 419 lone 3 100 - 3 - HE2 LYS 80 - H VAL 119 lone 2 100 - 2 - HB2 CYS 49 - H VAL 419 lone 2 100 - 2 - HB2 CYS 49 - H VAL 119 lone 2 100 - 2 - Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 8 assignments used, low quality = 0.27: HD3 ARG 78 - H VAL 419 OK 10 100 - 10 - 1.8/1306=3, 3.0/1311=3 QB TYR 52 - H VAL 419 OK 10 97 - 10 - 3957/4.0=4, 2060/1315=2...(4) HB3 TRP 72 - H VAL 419 OK 10 97 - 10 - 3.9/104=5, 2643/4.6=3 QB TYR 52 - H VAL 119 poor 10 97 - 10 - 3957/4.0=4, 2060/1315=2...(4) HB3 TRP 72 - H VAL 119 poor 10 97 - 10 - 3.9/104=5, 2643/4.6=3 HD3 ARG 78 - H VAL 119 lone 9 100 - 9 - 1.8/1306=2, 3.0/1311=2 HB2 ASP 37 - H VAL 419 lone 4 85 - 5 - 4.3/584=2 HB2 ASP 37 - H VAL 119 lone 4 85 - 5 - 4.3/584=2 Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 14 assignments used, low quality = 0.14: QG GLN 107 - H VAL 419 OK 14 92 - 15 - 3936/4.9=6, 3934/4.9=5 HG3 GLN 71 - H VAL 419 lone 9 100 - 9 - 2617/4.9=3, 2617/4.9=3 HG3 GLN 59 - H VAL 419 lone 8 100 - 8 - 3.5/627=2, 3.8/584=1 HG2 GLU 113 - H VAL 419 lone 7 96 - 7 - 8251/1314=1, 3817/4.6=1 HG2 GLU 113 - H VAL 119 lone 6 96 - 6 - 8251/1314=1, 3817/4.6=1 HG3 GLN 59 - H VAL 119 lone 5 100 - 5 - 3.5/627=1, 2205/1660=1 QG GLN 82 - H VAL 419 lone 5 99 - 5 - 2617/4.9=1, 2617/4.9=1 QB GLU 90 - H VAL 419 lone 4 87 - 5 - 3207=1, 2.1/1310=1 QB GLU 90 - H VAL 119 lone 4 87 - 5 - 3207=1, 2.1/1310=1 QG GLN 107 - H VAL 119 lone 3 92 - 3 - HG3 GLN 71 - H VAL 119 lone 2 100 - 2 - QG GLN 82 - H VAL 119 lone 2 99 - 2 - HG3 GLN 64 - H VAL 419 lone 1 60 - 2 - HG3 GLN 64 - H VAL 119 lone 1 60 - 2 - Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.19 A): 4 out of 26 assignments used, quality = 0.89: HB VAL 119 + H VAL 119 OK 66 90 - 74 - 3.9=56, 2.1/1312=16...(9) HB VAL 119 + H VAL 419 OK 58 90 - 65 - 2.1/1312=15, 3967=15...(13) HG2 PRO 58 + H VAL 419 OK 11 99 - 11 - 2.3/2171=3, 544/3.0=2...(4) HG2 PRO 58 + H VAL 119 OK 11 99 - 11 - 2.3/2171=3, 1755/4.0=2...(4) HB2 PRO 38 - H VAL 419 poor 10 95 - 10 - 1518/4.0=3, 2.9/584=2...(5) HB2 PRO 38 - H VAL 119 lone 9 95 - 10 - 1518/4.0=3, 2.9/584=2...(4) HG3 GLU 67 - H VAL 419 lone 5 100 - 5 - 2451/4.0=1 HG3 GLU 67 - H VAL 119 lone 5 100 - 5 - 2451/4.0=1 HG3 GLU 85 - H VAL 419 lone 5 100 - 5 - 3030/4.9=1, 3030/4.9=1 HB2 LEU 89 - H VAL 419 lone 4 96 - 4 - 3.0/584=1 HB2 LEU 89 - H VAL 119 lone 4 96 - 4 - HG3 GLU 114 - H VAL 419 lone 4 90 - 4 - HG3 GLU 114 - H VAL 119 lone 3 90 - 3 - HG3 GLU 85 - H VAL 119 lone 2 100 - 2 - QG GLU 54 - H VAL 419 lone 2 97 - 2 - QG GLU 54 - H VAL 119 lone 2 97 - 2 - HG3 GLU 113 - H VAL 419 lone 2 57 - 4 - 1.8/1308=2 HG2 PRO 97 - H VAL 419 lone 2 57 - 4 - HG3 GLU 113 - H VAL 119 lone 2 57 - 4 - 1.8/1308=2 HG2 PRO 97 - H VAL 119 lone 2 57 - 3 - HG2 PRO 40 - H VAL 419 lone 1 95 - 1 - HG2 PRO 40 - H VAL 119 lone 1 95 - 1 - HB2 GLN 64 - H VAL 419 lone 1 60 - 2 - HB2 GLN 64 - H VAL 119 lone 1 60 - 2 - HG3 GLU 76 - H VAL 419 lone 0 57 - 1 - HG3 GLU 76 - H VAL 119 lone 0 57 - 1 - Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 2 out of 20 assignments used, quality = 0.60: HB2 LEU 118 + H VAL 119 OK 44 71 - 62 - 4.6=41, 1.8/1311=17...(6) HB2 LEU 118 + H VAL 419 OK 29 71 - 41 - 1.8/1311=11, 4.0/531=7...(11) QB GLN 71 - H VAL 419 lone 4 100 - 5 - 2.5/1308=3 QB GLU 85 - H VAL 419 lone 4 76 - 5 - QB GLU 67 - H VAL 419 lone 3 73 - 5 - QB GLU 67 - H VAL 119 lone 3 73 - 4 - QG GLU 90 - H VAL 419 lone 3 99 - 3 - 2.1/1308=1 QG GLU 90 - H VAL 119 lone 2 99 - 2 - 2.1/1308=1 QB GLU 85 - H VAL 119 lone 2 76 - 3 - QG GLU 53 - H VAL 419 lone 2 99 - 2 - HB3 GLN 64 - H VAL 419 lone 2 100 - 2 - HB2 GLU 60 - H VAL 419 lone 2 83 - 2 - QB GLN 71 - H VAL 119 lone 2 100 - 2 - HB2 GLU 60 - H VAL 119 lone 2 83 - 2 - HB3 GLN 64 - H VAL 119 lone 2 100 - 2 - QG GLU 53 - H VAL 119 lone 1 99 - 1 - HB2 LEU 68 - H VAL 419 lone 1 89 - 1 - HB2 LEU 68 - H VAL 119 lone 1 89 - 1 - HG3 MET 83 - H VAL 419 lone 1 100 - 1 - HG3 MET 83 - H VAL 119 lone 0 100 - 0 - Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.50 A): 2 out of 12 assignments used, quality = 0.64: HB3 LEU 118 + H VAL 119 OK 48 73 - 65 - 4.6=45, 1.8/1310=15...(6) HB3 LEU 118 + H VAL 419 OK 32 73 - 44 - 1.8/1310=10, 4.0/531=8...(10) HG3 ARG 78 - H VAL 419 lone 7 97 - 7 - 3.0/1307=3, 3.0/1306=2 HG3 ARG 78 - H VAL 119 lone 6 97 - 6 - 3.0/1307=3, 3.0/1306=1 HB3 LYS 80 - H VAL 419 lone 1 99 - 1 - HB3 LYS 80 - H VAL 119 lone 1 99 - 1 - HB3 LEU 68 - H VAL 419 lone 1 71 - 1 - HB3 LEU 68 - H VAL 119 lone 1 71 - 1 - ?HB3 LEU 73 - H VAL 419 lone 1 64 - 1 - ?HB3 LEU 73 - H VAL 119 lone 0 64 - 1 - HB2 ARG 44 - H VAL 419 lone 0 96 - 0 - HB2 ARG 44 - H VAL 119 lone 0 96 - 0 - Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 2 out of 6 assignments used, quality = 0.89: QG1 VAL 119 + H VAL 119 OK 69 99 - 69 - 4.0=44, 3958/3.0=13...(10) QG1 VAL 119 + H VAL 419 OK 64 99 - 65 - 3969=20, 2.1/3967=10...(14) QG2 VAL 88 - H VAL 419 lone 4 71 - 5 - QG2 VAL 88 - H VAL 119 lone 4 71 - 5 - ?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): 6 out of 16 assignments used, quality = 0.92: QD2 LEU 118 + H VAL 419 OK 39 97 - 40 - 887/3.6=9, 3.1/1311=7...(9) QD1 LEU 118 + H VAL 419 OK 38 99 - 39 - 3.1/1311=7, 886/3.6=6...(9) QD2 LEU 118 + H VAL 119 OK 37 97 - 38 - 3.1/1311=11, 3.1/1310=9...(6) QD1 LEU 118 + H VAL 119 OK 37 99 - 37 - 3.1/1311=11, 3.1/1310=9...(5) HB3 LEU 96 + H VAL 419 OK 25 100 - 25 - 3.1/1315=6, 3.1/1314=6...(8) HB3 LEU 96 + H VAL 119 OK 25 100 - 25 - 3.1/1315=6, 3.1/1314=6...(8) QG2 ILE 100 - H VAL 119 poor 8 71 - 12 - ~2730=4, 1610/4.0=2...(4) QG2 ILE 100 - H VAL 419 poor 8 71 - 12 - ~2730=4, 1610/4.0=1, 3465/1315=1 QG1 VAL 88 - H VAL 419 lone 6 87 - 6 - QG1 VAL 88 - H VAL 119 lone 5 87 - 6 - QD1 LEU 93 - H VAL 119 lone 3 97 - 3 - QD1 LEU 93 - H VAL 419 lone 3 97 - 3 - ?HB3 LEU 73 - H VAL 419 lone 2 100 - 2 - ?HB3 LEU 73 - H VAL 119 lone 2 100 - 2 - QG1 VAL 77 - H VAL 419 lone 2 78 - 2 - QG1 VAL 77 - H VAL 119 lone 2 78 - 2 - Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 4 out of 4 assignments used, quality = 0.90: QD1 LEU 96 + H VAL 419 OK 65 93 - 69 - 2.1/1315=17, 1754/4.0=16...(17) QD1 LEU 96 + H VAL 119 OK 64 93 - 69 - 2.1/1315=17, 1754/4.0=16...(17) ?HB3 LEU 73 + H VAL 419 OK 12 78 - 16 - 1754/4.0=3, 8238/4.0=3...(5) ?HB3 LEU 73 + H VAL 119 OK 12 78 - 15 - 8238/4.0=3, 1754/4.0=3...(5) 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 78 99 - 79 - 3949/4.0=20, 1753/4.0=19...(16) QD2 LEU 96 + H VAL 119 OK 77 99 - 78 - 3949/4.0=20, 1753/4.0=19...(16) Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 10 assignments used, low quality = 0.10: QB PRO 40 - H GLY 421 OK 10 73 - 14 - 2.9/1558=3, 2.2/1317=3...(5) QB PRO 40 - H GLY 121 poor 10 73 - 13 - 2.9/1558=3, 2.2/1317=3...(5) HB3 TRP 72 - H GLY 421 lone 6 100 - 6 - 2643/4.5=2, 4.2/136=2 HB3 TRP 72 - H GLY 121 lone 6 100 - 6 - 2643/4.6=2, 4.2/136=1 HD3 ARG 78 - H GLY 421 lone 2 96 - 2 - HD3 ARG 78 - H GLY 121 lone 2 96 - 2 - HA ARG 44 - H GLY 421 lone 1 65 - 2 - HA ARG 44 - H GLY 121 lone 1 65 - 2 - QB TYR 52 - H GLY 421 lone 1 73 - 2 - QB TYR 52 - H GLY 121 lone 1 73 - 2 - Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 4 out of 24 assignments used, quality = 0.86: HB VAL 119 + H GLY 421 OK 50 100 - 50 - 3.0/621=16, 4.4/597=13...(6) HB VAL 119 + H GLY 121 OK 44 100 - 44 - 3.0/621=14, 4.4/597=13...(7) HG2 PRO 40 + H GLY 421 OK 31 100 - 31 - 2.2/1316=11, 1566=6...(6) HG2 PRO 40 + H GLY 121 OK 30 100 - 30 - 2.2/1316=11, 1566=6...(5) HG3 GLU 67 - H GLY 421 lone 8 93 - 9 - 1486/4.4=2, 4.1/619=2 HG3 GLU 67 - H GLY 121 lone 8 93 - 9 - 1486/4.3=2, 4.1/619=2 HG2 PRO 58 - H GLY 421 lone 6 99 - 7 - 1566=1, 805/4.5=1 HG2 PRO 58 - H GLY 121 lone 6 99 - 6 - 1566=1, 805/4.6=1 HB2 PRO 38 - H GLY 421 lone 6 100 - 6 - 805/4.5=1 HB2 PRO 38 - H GLY 121 lone 5 100 - 5 - 805/4.6=1 HG3 GLU 114 - H GLY 421 lone 4 100 - 4 - HG3 GLU 114 - H GLY 121 lone 4 100 - 4 - QG GLU 54 - H GLY 421 lone 3 100 - 3 - QG GLU 54 - H GLY 121 lone 3 100 - 3 - HB2 GLN 64 - H GLY 421 lone 3 92 - 3 - HB2 GLN 64 - H GLY 121 lone 3 92 - 3 - HB2 LEU 89 - H GLY 421 lone 3 100 - 3 - HB2 LEU 89 - H GLY 121 lone 3 100 - 3 - HG2 PRO 97 - H GLY 421 lone 2 90 - 3 - HG2 PRO 97 - H GLY 121 lone 2 90 - 3 - HG3 GLU 85 - H GLY 421 lone 2 98 - 2 - HG3 GLU 85 - H GLY 121 lone 2 98 - 2 - HG3 GLU 76 - H GLY 421 lone 1 90 - 1 - HG3 GLU 76 - H GLY 121 lone 1 90 - 1 - Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.29 A): 5 out of 24 assignments used, quality = 0.87: HG LEU 122 + H GLY 421 OK 49 100 - 49 - 3.0/1319=12, 1324/4.5=9...(10) HG LEU 122 + H GLY 121 OK 44 100 - 44 - 3.0/1319=10, 5.3/617=9...(10) HG LEU 118 + H GLY 421 OK 31 100 - 31 - 3911/4.5=8, 4.3/619=5...(11) HG LEU 118 + H GLY 121 OK 30 100 - 30 - 3911/4.6=8, 4.3/619=5...(11) HB3 ARG 103 + H GLY 421 OK 10 87 - 12 - 3.0/619=3, 1.8/3569=2...(4) HB3 ARG 103 - H GLY 121 poor 9 87 - 11 - 3.0/619=3, 3567=1...(4) QB ARG 46 - H GLY 421 lone 6 97 - 6 - 4.0/617=2 QB ARG 46 - H GLY 121 lone 6 97 - 6 - 4.0/617=2 HB2 LEU 93 - H GLY 121 lone 5 100 - 5 - 3.1/3293=1 HB2 LEU 93 - H GLY 421 lone 5 100 - 5 - 3.1/3293=1 HB3 GLN 101 - H GLY 421 lone 4 90 - 5 - 3.0/3526=1 HB3 GLN 101 - H GLY 121 lone 4 90 - 5 - 3.0/3526=1 HB2 ARG 74 - H GLY 421 lone 2 95 - 3 - HB2 ARG 74 - H GLY 121 lone 2 95 - 2 - HB3 PRO 112 - H GLY 421 lone 2 68 - 3 - HB3 PRO 112 - H GLY 121 lone 2 68 - 3 - HB2 LEU 65 - H GLY 421 lone 2 96 - 2 - HB2 LEU 65 - H GLY 121 lone 2 96 - 2 - HB3 GLU 125 - H GLY 421 lone 1 100 - 1 - HB3 GLU 125 - H GLY 121 lone 1 100 - 1 - HB3 GLU 113 - H GLY 421 lone 1 90 - 1 - HB3 GLU 113 - H GLY 121 lone 1 90 - 1 - 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): 2 out of 14 assignments used, quality = 0.66: HB2 LEU 122 + H GLY 421 OK 44 89 - 50 - 4.0/617=12, 1326/4.5=12...(12) HB2 LEU 122 + H GLY 121 OK 39 89 - 45 - 4.0/617=14, 1885=7...(12) HG LEU 96 - H GLY 421 lone 7 98 - 7 - 2.1/3356=1, 3944/621=1 HG LEU 96 - H GLY 121 lone 7 98 - 7 - 2.1/3356=1, 3944/621=1 QB ARG 66 - H GLY 421 lone 4 100 - 4 - 1326/4.5=1 QB ARG 66 - H GLY 121 lone 3 100 - 3 - 1326/4.6=1 HB3 PRO 109 - H GLY 421 lone 2 81 - 3 - HB3 PRO 109 - H GLY 121 lone 2 81 - 3 - QB ALA 61 - H GLY 421 lone 1 63 - 2 - QB ALA 61 - H GLY 121 lone 1 63 - 2 - HG2 GLN 91 - H GLY 421 lone 1 65 - 2 - HG2 GLN 91 - H GLY 121 lone 1 65 - 2 - 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 = 0.71: QB ALA 117 + H GLY 421 OK 20 100 - 21 - 1487/4.4=7, 1490/4.4=6...(5) QB ALA 117 + H GLY 121 OK 20 100 - 20 - 1487/4.3=7, 1490/4.3=6...(5) HG3 ARG 70 + H GLY 421 OK 14 97 - 15 - 2603=3, 1.8/2607=2...(7) HG3 ARG 70 + H GLY 121 OK 14 97 - 14 - 2603=3, 1.8/2607=2...(4) HB3 LEU 68 + H GLY 121 OK 12 100 - 12 - 1490/4.3=4, 1487/4.3=3 HB3 LEU 68 + H GLY 421 OK 12 100 - 12 - 1490/4.4=4, 1487/4.4=3 QG ARG 108 + H GLY 421 OK 11 97 - 11 - 2.5/3656=2, 2.5/3653=2...(5) QG ARG 108 + H GLY 121 OK 10 97 - 11 - 2.5/3656=2, 2.5/3653=2...(4) HB2 LEU 96 - H GLY 421 lone 5 65 - 7 - 3.0/1319=2, 3.1/3356=2 HB2 LEU 96 - H GLY 121 lone 4 65 - 7 - 3.0/1319=2, 3.1/3356=2 HB2 ARG 44 - H GLY 121 lone 4 92 - 4 - 3.0/1316=1 HB2 ARG 44 - H GLY 421 lone 4 92 - 4 - 3.0/1316=1 HB3 ARG 78 - H GLY 421 lone 4 97 - 4 - 3.9/1316=2 HB3 ARG 78 - H GLY 121 lone 4 97 - 4 - 3.9/1316=2 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): 2 out of 6 assignments used, quality = 0.66: QG1 VAL 119 + H GLY 421 OK 44 83 - 53 - 3.2/621=20, 4.1/597=17...(7) QG1 VAL 119 + H GLY 121 OK 39 83 - 47 - 4.1/596=17, 3.2/621=17...(7) QG2 VAL 88 - H GLY 421 lone 10 100 - 10 - 2.1/3152=1, 2.1/1322=1 QG2 VAL 88 - H GLY 121 lone 10 100 - 10 - 2.1/3152=1, 2.1/1322=1 ?HB3 LEU 73 - H GLY 421 lone 4 99 - 3 - ?HB3 LEU 73 - H GLY 121 lone 3 99 - 3 - Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 8 out of 24 assignments used, quality = 0.90: QD1 LEU 122 + H GLY 421 OK 36 78 - 46 - 3.1/1319=11, 4.8/617=9...(10) QD2 LEU 122 + H GLY 421 OK 33 76 - 44 - 3.1/1319=11, 4.8/617=9...(10) QD1 LEU 122 + H GLY 121 OK 33 78 - 42 - 4.8/617=10, 3.1/1319=10...(10) QD2 LEU 122 + H GLY 121 OK 31 76 - 41 - 4.8/617=10, 3.1/1319=10...(10) QQG VAL 104 + H GLY 421 OK 16 85 - 19 - 3585/4.5=5, 3582=2...(7) QQG VAL 104 + H GLY 121 OK 15 85 - 18 - 3585/4.6=4, 3582=2...(6) QD2 LEU 118 + H GLY 421 OK 15 73 - 20 - 3.8/619=5, 2.1/1318=5...(8) QD2 LEU 118 + H GLY 121 OK 14 73 - 20 - 3.8/619=5, 2.1/1318=5...(8) QG2 ILE 100 - H GLY 421 lone 9 98 - 9 - 1676=2, 1675/4.5=2 QG2 ILE 100 - H GLY 121 lone 9 98 - 9 - 1676=2, 1675/4.6=2 QD1 ILE 100 - H GLY 421 lone 8 97 - 9 - 2730/621=3, 3.0/1676=1 QD1 ILE 100 - H GLY 121 lone 8 97 - 8 - 2730/621=2, 3.0/1676=1 QG1 VAL 88 - H GLY 421 lone 6 90 - 6 - 2.1/1321=2 QG1 VAL 88 - H GLY 121 lone 6 90 - 6 - 2.1/1321=2 HB3 LEU 96 - H GLY 421 lone 4 60 - 6 - 3.0/1319=2, 3.1/3356=1 HB3 LEU 96 - H GLY 121 lone 4 60 - 6 - 3.0/1319=2, 3.1/3356=1 QG2 VAL 77 - H GLY 421 lone 3 100 - 3 - QG2 VAL 77 - H GLY 121 lone 3 100 - 3 - QD2 LEU 86 - H GLY 421 lone 3 100 - 3 - QD2 LEU 86 - H GLY 121 lone 3 100 - 2 - QG1 VAL 77 - H GLY 421 lone 2 96 - 2 - QG1 VAL 77 - H GLY 121 lone 2 96 - 2 - ?HB3 LEU 73 - H GLY 421 lone 1 100 - 1 - ?HB3 LEU 73 - H GLY 121 lone 1 100 - 1 - Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 4.85 A): 4 out of 10 assignments used, quality = 0.81: HB3 ASP 120 + H LEU 422 OK 44 95 - 47 - 3.0/614=19, 4.1/594=14...(5) HB3 ASP 120 + H LEU 122 OK 39 95 - 41 - 3.0/614=16, 4.3/617=15...(5) HG2 GLN 64 + H LEU 422 OK 26 99 - 26 - 1.8/3628=5, 2329/2.9=4...(8) HG2 GLN 64 + H LEU 122 OK 25 99 - 25 - 1.8/3628=5, 2329/3.0=4...(8) QB PRO 40 - H LEU 422 lone 5 100 - 5 - 1316/4.5=3 QB PRO 40 - H LEU 122 lone 5 100 - 5 - 1316/4.6=3 HA ARG 44 - H LEU 422 lone 3 100 - 3 - 1846=1 HA ARG 44 - H LEU 122 lone 3 100 - 3 - 1846=1 HG2 GLN 71 - H LEU 422 lone 2 68 - 3 - 2614/3.7=1 HG2 GLN 71 - H LEU 122 lone 2 68 - 3 - Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 4 out of 24 assignments used, quality = 0.88: HG LEU 122 + H LEU 422 OK 60 99 - 61 - 3.0/1326=9, 2.1/3995=9...(25) HG LEU 122 + H LEU 122 OK 57 99 - 58 - 5.3=16, 3.0/1326=9...(15) HG LEU 118 + H LEU 422 OK 19 99 - 19 - 3911=6, 3910/2.9=4...(6) HG LEU 118 + H LEU 122 OK 18 99 - 18 - 3911=6, 3910/3.0=4...(4) HB3 ARG 103 - H LEU 422 lone 6 97 - 6 - HB3 ARG 103 - H LEU 122 lone 5 97 - 6 - HB2 ARG 74 - H LEU 422 lone 3 99 - 3 - QB ARG 46 - H LEU 422 lone 3 100 - 3 - HB2 ARG 74 - H LEU 122 lone 3 99 - 3 - QB ARG 46 - H LEU 122 lone 3 100 - 3 - HB3 GLN 101 - H LEU 422 lone 2 76 - 3 - HB2 LEU 65 - H LEU 422 lone 2 85 - 3 - HB2 LEU 93 - H LEU 122 lone 2 100 - 2 - HB2 LEU 93 - H LEU 422 lone 2 100 - 2 - HB3 GLN 101 - H LEU 122 lone 2 76 - 3 - 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 1 98 - 1 - HB3 PRO 112 - H LEU 422 lone 1 85 - 2 - HB3 PRO 112 - H LEU 122 lone 1 85 - 2 - HB3 GLU 125 - H LEU 422 lone 1 99 - 1 - HB3 GLU 125 - H LEU 122 lone 1 99 - 1 - 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 = 0.82: HB2 LEU 122 + H LEU 122 OK 59 89 - 67 - 4.0=37, 1.8/1327=11...(18) HB2 LEU 122 + H LEU 422 OK 56 89 - 64 - 1.8/1327=10, 3986=8...(26) QB ARG 66 - H LEU 422 lone 6 100 - 6 - HG LEU 96 - H LEU 422 lone 5 98 - 5 - HG LEU 96 - H LEU 122 lone 5 98 - 5 - QB ARG 66 - H LEU 122 lone 5 100 - 5 - QB ALA 61 - H LEU 422 lone 2 63 - 3 - QB ALA 61 - H LEU 122 lone 2 63 - 3 - HG2 GLN 91 - H LEU 422 lone 1 65 - 1 - HG2 GLN 91 - H LEU 122 lone 1 65 - 1 - HB2 LYS 80 - H LEU 422 lone 0 99 - 0 - HB3 PRO 109 - H LEU 422 lone 0 81 - 1 - HB2 LYS 80 - H LEU 122 lone 0 99 - 0 - HB3 PRO 109 - H LEU 122 lone 0 81 - 1 - Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.20 A): 4 out of 12 assignments used, quality = 0.95: HB3 LEU 122 + H LEU 122 OK 76 98 - 78 - 4.0=51, 1.8/1326=16...(19) HB3 LEU 122 + H LEU 422 OK 70 98 - 72 - 1.8/1326=15, 3.0/1324=8...(26) HG12 ILE 100 + H LEU 422 OK 14 100 - 14 - 4001/2.9=2, 2.1/1329=1...(5) HG12 ILE 100 + H LEU 122 OK 13 100 - 13 - 4001/3.0=1, 2.1/1329=1...(5) QG ARG 66 - H LEU 422 lone 7 95 - 7 - 2.1/1326=1, 2410/3.7=1 QG ARG 66 - H LEU 122 lone 6 95 - 7 - 2.1/1326=1 QG ARG 74 - H LEU 422 lone 5 99 - 5 - QG ARG 74 - H LEU 122 lone 4 99 - 4 - QB ALA 63 - H LEU 422 lone 1 60 - 1 - QB ALA 63 - H LEU 122 lone 1 60 - 1 - ?HB3 LEU 73 - H LEU 422 lone 0 51 - 0 - ?HB3 LEU 73 - H LEU 122 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 = 0.80: QG1 VAL 119 + H LEU 422 OK 57 100 - 57 - 3.2/616=20, 4.1/594=13...(10) QG1 VAL 119 + H LEU 122 OK 54 100 - 54 - 3.2/616=19, 4.1/594=12...(10) QG2 VAL 88 - H LEU 422 lone 6 87 - 6 - 1321/4.5=1 QG2 VAL 88 - H LEU 122 lone 5 87 - 6 - 1321/4.6=1 ?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 69 99 - 70 - 3995=14, 2.1/1324=10...(27) QD1 LEU 122 + H LEU 122 OK 67 99 - 68 - 4.8=27, 3.1/1326=10...(20) QD2 LEU 122 + H LEU 122 OK 67 98 - 68 - 4.8=27, 2.1/3995=10...(19) QD2 LEU 122 + H LEU 422 OK 66 98 - 68 - 2.1/1324=10, 2.1/3995=10...(26) QD1 ILE 100 - H LEU 422 OK 14 100 - 14 - 2.1/1327=2, 3484/2.9=2...(5) QD1 ILE 100 - H LEU 122 OK 14 100 - 14 - 2.1/1327=2, 3484/3.0=2...(5) QQG VAL 104 - H LEU 422 lone 10 100 - 10 - 3585=3, 2.8/592=2 QQG VAL 104 - H LEU 122 lone 9 100 - 9 - 3585=3, 2.8/592=1 QG2 ILE 100 - H LEU 422 lone 6 76 - 8 - 3.2/1327=2 QG2 ILE 100 - H LEU 122 lone 6 76 - 7 - 3.2/1327=1 QG2 VAL 77 - H LEU 422 lone 2 98 - 2 - QG2 VAL 77 - H LEU 122 lone 2 98 - 2 - QD2 LEU 86 - H LEU 422 lone 1 95 - 2 - QD2 LEU 86 - H LEU 122 lone 1 95 - 1 - ?HB3 LEU 73 - H LEU 422 lone 1 100 - 1 - ?HB3 LEU 73 - H LEU 122 lone 1 100 - 1 - QG1 VAL 77 - H LEU 422 lone 1 68 - 1 - QG1 VAL 77 - H LEU 122 lone 1 68 - 1 - Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 4 assignments used, low quality = 0.00: HA PRO 97 - H ARG 424 poor 9 87 - 10 - 1331/4.6=7, 1331/590=1 HA PRO 97 - H ARG 124 lone 8 87 - 10 - 1331/4.6=6, 1331/589=1 HA HIS 51 - H ARG 424 lone 4 76 - 5 - 1331/4.6=4 HA HIS 51 - H ARG 124 lone 4 76 - 5 - 1331/4.6=4 Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 4 assignments used, low quality = 0.20: HA PRO 97 - H GLU 425 OK 11 71 - 15 - 2.3/3417=6, 1330/4.6=5...(4) HA PRO 97 - H GLU 125 OK 11 71 - 15 - 2.3/3417=5, 1330/4.6=5...(4) HA HIS 51 - H GLU 425 lone 6 90 - 7 - 1330/4.6=2, 1718/8161=2 HA HIS 51 - H GLU 125 lone 6 90 - 7 - 1330/4.6=2, 1718/8161=2 Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 3 out of 14 assignments used, quality = 0.95: QG GLU 125 + H GLU 125 OK 86 96 - 90 - 4.4=87, 2.5/1334=19 QG GLU 125 + H GLU 425 OK 49 96 - 51 - 2.5/4071=10, 1462/2.9=10...(11) HB2 PRO 126 + H GLU 125 OK 31 100 - 31 - ~4082=11, ~4083=8...(7) HB2 PRO 126 - H GLU 425 OK 25 100 - 25 - ~4082=4, 1451/2.9=3...(10) HB VAL 88 - H GLU 125 lone 5 99 - 5 - 358/4.7=1 HB VAL 88 - H GLU 425 lone 5 99 - 5 - 358/4.8=1 HB2 LEU 87 - H GLU 425 lone 5 97 - 5 - 8172/8161=1, 8172/8161=1 HB2 LEU 87 - H GLU 125 lone 5 97 - 5 - 8172/8161=1, 8172/8161=1 HG2 GLU 41 - H GLU 125 lone 2 100 - 2 - HG2 GLU 41 - H GLU 425 lone 2 100 - 2 - QB GLN 107 - H GLU 125 lone 2 89 - 2 - QB GLN 107 - H GLU 425 lone 1 89 - 2 - QG GLU 99 - H GLU 125 lone 1 78 - 1 - QG GLU 99 - H GLU 425 lone 1 78 - 1 - Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 2 out of 24 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 - 100 - 3.6=100 HB2 GLU 125 + H GLU 425 OK 52 100 - 52 - 1.8/4071=10, 4072=10...(12) QG PRO 126 - H GLU 125 OK 31 100 - 31 - ~4082=13, ~4083=9...(7) QG PRO 126 - H GLU 425 OK 22 100 - 23 - ~4082=5, 1066/4.8=4...(8) HB3 PRO 58 - H GLU 425 OK 16 97 - 16 - 2.3/604=3, 123/2.9=3...(9) HB3 PRO 58 - H GLU 125 OK 15 97 - 16 - 2.3/604=3, 123/2.9=3...(8) HB3 PRO 97 - H GLU 425 OK 14 60 - 24 - 2.3/1331=13, 1.8/3417=8 HB3 PRO 97 - H GLU 125 OK 14 60 - 23 - 2.3/1331=12, 1.8/3417=8 HB2 GLN 101 - H GLU 425 lone 9 99 - 9 - 4072=2, 1457/2.9=2...(4) HB2 GLN 101 - H GLU 125 lone 9 99 - 9 - 4072=2, 1457/2.9=2...(4) HG3 GLN 101 - H GLU 425 lone 7 97 - 8 - 3.0/4072=1, 3.0/4071=1 HG3 GLN 101 - H GLU 125 lone 7 97 - 7 - 3.0/4072=1, 3.0/4071=1 QB PRO 75 - H GLU 425 lone 3 71 - 4 - 247/3.6=1, 2696/4.7=1 QB PRO 75 - H GLU 125 lone 3 71 - 4 - 247/3.6=1, 2696/4.3=1 HB2 GLU 41 - H GLU 425 lone 2 96 - 2 - HB2 GLU 41 - H GLU 125 lone 2 96 - 2 - HG LEU 68 - H GLU 425 lone 2 73 - 2 - HG LEU 68 - H GLU 125 lone 2 73 - 2 - QG PRO 38 - H GLU 425 lone 1 87 - 1 - QG PRO 38 - H GLU 125 lone 1 87 - 1 - QB GLU 99 - H GLU 425 lone 1 87 - 1 - QB GLU 99 - H GLU 125 lone 1 87 - 1 - HB3 PRO 38 - H GLU 425 lone 1 90 - 1 - HB3 PRO 38 - H GLU 125 lone 1 90 - 1 - Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 2 out of 24 assignments used, quality = 0.91: HB3 GLU 125 + H GLU 125 OK 85 99 - 86 - 3.6=85, 2.5/1332=9, 1337/4.6=2 HB3 GLU 125 + H GLU 425 OK 40 99 - 41 - 4071=7, 1.8/4072=6...(13) HB3 GLN 101 - H GLU 425 lone 5 76 - 7 - 1452/2.9=1, 4071=1, 1.8/4072=1 HB3 GLN 101 - H GLU 125 lone 5 76 - 7 - 1452/2.9=1, 4071=1, 1.8/4072=1 HB3 GLU 81 - H GLU 425 lone 5 96 - 5 - 3.0/2918=1, 3.7/336=1 HB2 ARG 74 - H GLU 425 lone 5 99 - 5 - 1337/4.6=2 HB2 ARG 74 - H GLU 125 lone 4 99 - 4 - 1337/4.6=2 HB3 GLU 81 - H GLU 125 lone 4 96 - 4 - 3.7/336=1, 3.0/2918=1 QB ARG 46 - H GLU 425 lone 4 100 - 4 - ~1459=2 QB ARG 46 - H GLU 125 lone 3 100 - 3 - ~1459=2 HG LEU 122 - H GLU 425 lone 3 99 - 3 - 1337/4.6=2 HG LEU 122 - H GLU 125 lone 3 99 - 3 - 1337/4.6=2 HB3 PRO 112 - H GLU 425 lone 2 85 - 2 - HB3 PRO 112 - H GLU 125 lone 2 85 - 2 - HB3 ARG 103 - H GLU 425 lone 1 97 - 1 - HB3 GLU 113 - H GLU 425 lone 1 98 - 1 - HB3 ARG 103 - H GLU 125 lone 1 97 - 1 - HB2 LEU 93 - H GLU 425 lone 1 100 - 1 - HB3 GLU 113 - H GLU 125 lone 1 98 - 1 - HB2 LEU 93 - H GLU 125 lone 1 100 - 1 - HG LEU 118 - H GLU 425 lone 1 99 - 1 - HG LEU 118 - H GLU 125 lone 1 99 - 1 - HB2 LEU 65 - H GLU 425 lone 1 85 - 1 - HB2 LEU 65 - H GLU 125 lone 1 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 - 4.3=100 QG ARG 124 + H GLU 425 OK 51 100 - 52 - 1244/3.6=14, 4055/4.7=12...(7) HB3 MET 83 - H GLU 425 OK 23 89 - 26 - 2986=5, 1.8/2988=4...(8) HB3 MET 83 - H GLU 125 OK 23 89 - 25 - 2986=5, 1.8/2988=4...(8) HB2 ARG 78 - H GLU 425 lone 7 78 - 9 - 4.1/589=3, 573/3.6=1...(4) HB2 ARG 78 - H GLU 125 lone 7 78 - 9 - 4.1/589=3, 573/3.6=1...(4) HB3 LEU 87 - H GLU 425 lone 3 98 - 3 - HB3 LEU 87 - H GLU 125 lone 3 98 - 3 - QB GLN 91 - H GLU 425 lone 2 100 - 2 - QB GLN 91 - H GLU 125 lone 2 100 - 1 - HB3 ARG 108 - H GLU 425 lone 1 60 - 2 - HB3 ARG 108 - H GLU 125 lone 1 60 - 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): 2 out of 24 assignments used, quality = 0.76: HB3 ARG 124 + H GLU 125 OK 68 71 - 96 - 4.3=93, 3.0/605=28, 4.0/590=14 HB3 ARG 124 + H GLU 425 OK 27 71 - 38 - 3.0/605=10, 1242/3.6=8...(6) HG2 ARG 123 - H GLU 425 lone 8 100 - 8 - 4035/2.9=2, 1338/4.6=2...(4) HG2 ARG 123 - H GLU 125 lone 8 100 - 8 - 4035/2.9=2, 1338/4.6=1...(4) HG LEU 84 - H GLU 425 lone 6 100 - 6 - 2.5/3014=2, 5.2/353=2 HB ILE 100 - H GLU 425 lone 6 98 - 6 - 3458/3417=1, 3458/3417=1 HG LEU 84 - H GLU 125 lone 6 100 - 6 - 2.5/3014=2, 5.2/353=1 HB ILE 100 - H GLU 125 lone 6 98 - 6 - 3458/3417=1, 3458/3417=1 HB3 ARG 74 - H GLU 425 lone 4 68 - 6 - 1.8/1334=1, 1338/4.6=1 HB3 ARG 74 - H GLU 125 lone 4 68 - 6 - 1.8/1334=1, 1338/4.6=1 HG3 PRO 112 - H GLU 425 lone 3 100 - 3 - HG3 PRO 112 - H GLU 125 lone 3 100 - 3 - HG LEU 87 - H GLU 425 lone 2 92 - 3 - HG LEU 87 - H GLU 125 lone 2 92 - 3 - HB3 GLU 41 - H GLU 125 lone 2 63 - 3 - HB3 GLU 41 - H GLU 425 lone 2 63 - 3 - HG2 ARG 103 - H GLU 425 lone 2 98 - 2 - HG2 ARG 103 - H GLU 125 lone 1 98 - 1 - HG LEU 86 - H GLU 425 lone 1 87 - 2 - HG LEU 86 - H GLU 125 lone 1 87 - 2 - HG2 GLN 91 - H GLU 425 lone 1 93 - 1 - HG2 GLN 91 - H GLU 125 lone 1 93 - 1 - HB2 LEU 122 - H GLU 425 lone 1 73 - 1 - HB2 LEU 122 - H GLU 125 lone 1 73 - 1 - Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 3.78 A): 6 out of 24 assignments used, quality = 0.54: HB3 GLU 125 + H ARG 124 OK 14 99 - 14 - 3.6/590=12 HB3 GLU 125 + H ARG 424 OK 13 99 - 13 - 3.6/590=7, 4071/4.6=5 HG LEU 122 + H ARG 424 OK 12 99 - 12 - 3989/4.6=3, 2.1/3079=3...(4) HB2 ARG 74 + H ARG 424 OK 12 99 - 12 - 1.8/1338=2, 4.8/2707=2...(4) HG LEU 122 + H ARG 124 OK 12 99 - 12 - 2.1/3079=3, 3989/4.6=3...(4) HB2 ARG 74 + H ARG 124 OK 12 99 - 11 - 1.8/1338=2, 4.8/2707=1...(4) HB3 ARG 103 - H ARG 424 lone 3 97 - 3 - HB3 ARG 103 - H ARG 124 lone 3 97 - 3 - HG LEU 118 - H ARG 424 lone 2 99 - 2 - HB3 PRO 112 - H ARG 424 lone 2 85 - 2 - HB3 PRO 112 - H ARG 124 lone 2 85 - 2 - HG LEU 118 - H ARG 124 lone 1 99 - 1 - HB3 GLN 101 - H ARG 424 lone 1 76 - 2 - HB3 GLN 101 - H ARG 124 lone 1 76 - 2 - HB3 GLU 113 - H ARG 424 lone 1 98 - 1 - QB ARG 46 - H ARG 424 lone 1 100 - 1 - HB3 GLU 81 - H ARG 424 lone 1 96 - 1 - QB ARG 46 - H ARG 124 lone 1 100 - 1 - HB3 GLU 81 - H ARG 124 lone 1 96 - 1 - HB3 GLU 113 - H ARG 124 lone 1 98 - 1 - HB2 LEU 93 - H ARG 424 lone 1 100 - 1 - HB2 LEU 93 - H ARG 124 lone 1 100 - 1 - HB2 LEU 65 - H ARG 424 lone 1 85 - 1 - HB2 LEU 65 - H ARG 124 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 = 0.92: HB3 ARG 124 + H ARG 124 OK 76 96 - 80 - 4.0=67, 2.5/1339=12...(8) HB3 ARG 124 + H ARG 424 OK 60 96 - 63 - 1242/3.0=10, 2.5/1339=9...(15) HG2 ARG 123 + H ARG 424 OK 19 97 - 20 - 1231/3.6=6, 4.9/591=5...(5) HG2 ARG 123 - H ARG 124 OK 17 97 - 17 - 4.9/591=8, 1231/3.6=7 HB3 ARG 74 - H ARG 424 OK 13 95 - 14 - 1.8/1337=4, 4.8/2707=1...(5) HB3 ARG 74 - H ARG 124 OK 13 95 - 13 - 1.8/1337=4, 4.8/2707=1...(5) HB ILE 100 - H ARG 424 lone 6 100 - 6 - 3.2/1340=1 HB ILE 100 - H ARG 124 lone 5 100 - 5 - 3.2/1340=1 HG LEU 87 - H ARG 424 lone 4 100 - 4 - 3101/4.6=1 HG LEU 86 - H ARG 424 lone 4 100 - 4 - 2.1/3079=1 HG LEU 87 - H ARG 124 lone 4 100 - 4 - HG LEU 86 - H ARG 124 lone 3 100 - 3 - 2.1/3079=1 HG LEU 84 - H ARG 424 lone 3 99 - 3 - HG LEU 84 - H ARG 124 lone 3 99 - 3 - HG2 ARG 103 - H ARG 424 lone 3 78 - 4 - HG2 ARG 103 - H ARG 124 lone 3 78 - 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 - HG2 GLN 91 - H ARG 424 lone 1 65 - 1 - HB3 GLU 41 - H ARG 124 lone 1 92 - 1 - HG2 GLN 91 - H ARG 124 lone 1 65 - 1 - HB3 GLU 53 - H ARG 424 lone 0 83 - 0 - HB3 GLU 53 - H ARG 124 lone 0 83 - 0 - QB ARG 48 - H ARG 424 lone 0 63 - 1 - QB ARG 48 - H ARG 124 lone 0 63 - 1 - Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 3.95 A): 2 out of 12 assignments used, quality = 0.87: QG ARG 124 + H ARG 124 OK 71 81 - 88 - 4.2=80, 573/3.0=13...(9) QG ARG 124 + H ARG 424 OK 54 81 - 67 - 573/3.0=10, 2.5/4057=10...(15) HB2 ARG 78 - H ARG 424 lone 6 100 - 6 - 2828/4.6=2, 573/3.0=1 HB2 ARG 78 - H ARG 124 lone 5 100 - 5 - 2828/4.6=2 HB3 ARG 108 - H ARG 424 lone 5 98 - 5 - HB3 ARG 108 - H ARG 124 lone 5 98 - 5 - 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): 7 out of 18 assignments used, quality = 0.81: QD2 LEU 122 + H ARG 424 OK 26 98 - 27 - 3992/4.6=7, 2.1/1337=6...(8) QD1 LEU 122 + H ARG 424 OK 25 99 - 26 - 2.1/1337=6, 4021/3.6=5...(7) QD2 LEU 122 + H ARG 124 OK 24 98 - 25 - 3992/4.6=6, 2.1/1337=6...(5) QD1 LEU 122 + H ARG 124 OK 24 99 - 24 - 2.1/1337=6, 4021/3.6=5...(5) QD1 ILE 100 + H ARG 424 OK 19 100 - 19 - 3484/3.6=6, 4039/4.0=4...(6) QD1 ILE 100 + H ARG 124 OK 16 100 - 16 - 3484/3.6=6, 4039/4.0=4 QG2 VAL 77 + H ARG 424 OK 10 98 - 10 - 1737/4.6=2, 4021/3.6=1 QG2 VAL 77 - H ARG 124 lone 9 98 - 9 - 1737/4.6=2, 4021/3.6=1 QG2 ILE 100 - H ARG 424 poor 9 76 - 12 - 4039/4.0=3, 3554/4.9=1...(5) QD2 LEU 86 - H ARG 424 lone 9 95 - 9 - 3079=1, 4039/4.0=1 QD2 LEU 86 - H ARG 124 lone 7 95 - 8 - 3079=1, 4039/4.0=1 QG2 ILE 100 - H ARG 124 lone 7 76 - 9 - 4039/4.0=3, 4021/3.6=1 QQG VAL 104 - H ARG 424 lone 5 100 - 5 - QQG VAL 104 - H ARG 124 lone 5 100 - 4 - QG1 VAL 77 - H ARG 424 lone 5 68 - 7 - 4039/4.0=1 QG1 VAL 77 - H ARG 124 lone 4 68 - 6 - 4039/4.0=1 ?HB3 LEU 73 - H ARG 424 lone 3 100 - 3 - ?HB3 LEU 73 - H ARG 124 lone 2 100 - 2 - Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 4.94 A): 6 out of 6 assignments used, quality = 0.91: QD2 LEU 73 + H TRP 372 OK 57 95 - 61 - 106/4.6=14, 4.5/315=11...(15) QD2 LEU 73 + H TRP 72 OK 53 95 - 56 - 106/4.7=15, 211/5.7=11...(15) QD2 LEU 73 + H ILE 400 OK 19 81 - 23 - ~3462=4, 4.1/1853=2...(9) QD2 LEU 73 + H ILE 100 OK 18 81 - 22 - ~3462=3, 3.1/234=2...(9) QD2 LEU 73 + H ARG 403 OK 16 87 - 19 - 4.5/315=2, 4.1/1853=2...(8) QD2 LEU 73 + H ARG 103 OK 16 87 - 18 - 4.5/315=2, 4.1/1853=2...(8) Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 4.77 A): 2 out of 10 assignments used, quality = 0.66: QD2 LEU 93 + HE21 GLN 105 OK 41 90 - 46 - 1231/1.7=14, 2.1/3297=14...(9) QD2 LEU 93 + HE21 GLN 405 OK 41 90 - 46 - 1231/1.7=14, 2.1/3297=14...(9) HG LEU 73 - HE21 GLN 405 lone 4 78 - 5 - 1231/1.7=1 HG LEU 73 - HE21 GLN 105 lone 4 78 - 5 - 1231/1.7=1 ?HB3 LEU 73 - HE21 GLN 105 lone 1 98 - 1 - ?HB3 LEU 73 - HE21 GLN 405 lone 1 98 - 1 - QD1 LEU 45 - HE21 GLN 105 lone 1 99 - 1 - QD1 LEU 45 - HE21 GLN 405 lone 1 99 - 1 - QD1 LEU 89 - HE21 GLN 105 lone 1 100 - 1 - QD1 LEU 89 - HE21 GLN 405 lone 1 100 - 1 - Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 7 out of 56 assignments used, quality = 0.89: HB3 GLU 53 + H GLU 54 OK 61 70 - 87 - 4.7=79, 3.0/721=14...(7) HB2 LEU 45 + H ARG 344 OK 27 83 - 33 - 4.0/124=10, 4.6/127=9...(6) HB2 LEU 45 + H ARG 44 OK 27 83 - 32 - 4.0/124=14, 4.6/127=8...(7) HB3 GLU 53 + H GLU 354 OK 23 70 - 33 - 1473/3.6=7, 2076/4.5=6...(9) HG2 ARG 78 + H ARG 344 OK 13 99 - 13 - 1.8/2834=7 HG2 ARG 78 + H ARG 44 OK 13 99 - 13 - 1.8/2834=7 HB3 GLU 41 + H ARG 44 OK 11 83 - 14 - 3.0/128=7, 4.6/579=6 QE MET 83 - H ARG 344 lone 9 100 - 9 - 1635/4.0=2, 8125/6.1=1 QE MET 83 - H ARG 44 lone 9 100 - 9 - 1635/4.0=2, 8125/6.0=1 HB3 GLU 41 - H ARG 344 poor 8 83 - 10 - 3.0/128=6, 4.6/579=4 HB2 LEU 62 - H ARG 344 lone 7 76 - 10 - 685/4.5=2, 4.0/122=1...(4) HB2 LEU 62 - H ARG 44 lone 7 76 - 9 - 685/4.6=2, 4.0/122=1, 3.1/708=1 QB LEU 84 - H ARG 344 lone 7 83 - 8 - 685/4.5=2 QB LEU 84 - H ARG 44 lone 6 83 - 8 - 685/4.6=2 QB ARG 48 - H ARG 344 lone 5 99 - 5 - ~745=3 QB ARG 48 - H ARG 44 lone 5 99 - 5 - ~745=3 HB2 LEU 86 - H ARG 344 lone 5 97 - 5 - 4.0/647=1 HB2 LEU 86 - H ARG 44 lone 5 97 - 5 - 4.0/647=2 QB ARG 48 - H GLU 354 lone 5 80 - 6 - 1992/4.6=3 QB ARG 48 - H GLU 54 lone 5 80 - 6 - 1992/4.6=3 HG2 ARG 78 - H GLU 354 lone 5 80 - 6 - 1.8/2834=2 HG2 ARG 78 - H GLU 54 lone 5 80 - 6 - 1.8/2834=2 HB3 GLU 53 - H ARG 44 lone 4 92 - 5 - 3.0/721=1 HB3 GLU 53 - H ARG 344 lone 4 92 - 5 - 3.0/721=1 HB3 GLU 41 - H GLU 54 lone 3 62 - 5 - 4.6/579=2, 3.0/160=2 HB3 GLU 41 - H GLU 354 lone 3 62 - 5 - 4.6/579=2, 3.0/160=2 HB3 ARG 74 - H ARG 344 lone 2 78 - 3 - HB3 ARG 74 - H ARG 44 lone 2 78 - 3 - HG3 PRO 109 - H ARG 344 lone 2 65 - 3 - 3.8/128=2 HB2 LEU 45 - H GLU 54 lone 2 62 - 3 - 4.0/124=2 HG3 PRO 109 - H ARG 44 lone 2 65 - 3 - 3.8/128=2 HB2 LEU 45 - H GLU 354 lone 2 62 - 3 - 4.0/124=1 QE MET 83 - H GLU 354 lone 2 82 - 2 - QE MET 83 - H GLU 54 lone 2 82 - 2 - HB2 ARG 108 - H ARG 344 lone 1 96 - 2 - HB2 ARG 108 - H ARG 44 lone 1 96 - 1 - HB2 LEU 86 - H GLU 354 lone 1 76 - 2 - HB2 LEU 86 - H GLU 54 lone 1 76 - 2 - QB LEU 84 - H GLU 54 lone 1 62 - 2 - QB LEU 84 - H GLU 354 lone 1 62 - 2 - HB2 LEU 62 - H GLU 354 lone 1 55 - 1 - HB2 LEU 62 - H GLU 54 lone 1 55 - 1 - HG3 PRO 109 - H GLU 354 lone 1 47 - 1 - HG3 PRO 109 - H GLU 54 lone 1 47 - 1 - HB3 ARG 74 - H GLU 354 lone 1 58 - 1 - HB3 ARG 74 - H GLU 54 lone 1 58 - 1 - HG3 ARG 123 - H ARG 344 lone 1 76 - 1 - HG3 ARG 123 - H ARG 44 lone 1 76 - 1 - HB2 ARG 108 - H GLU 354 lone 1 75 - 1 - HB2 ARG 108 - H GLU 54 lone 1 75 - 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 54 lone 0 55 - 0 - HG3 ARG 123 - H GLU 354 lone 0 55 - 0 - Peak 1344 from n15no.peaks (2.27, 8.43, 123.79 ppm; 3.94 A): 4 out of 48 assignments used, quality = 0.83: QG GLU 54 + H GLU 54 OK 63 82 - 77 - 4.4=70, 101/2.9=14...(4) QG GLU 54 + H GLU 354 OK 26 82 - 33 - 2192=6, 2.1/2194=6...(9) HG2 PRO 58 + H GLU 354 OK 21 81 - 26 - 1.8/2167=7, 2177=5...(7) HG2 PRO 58 + H GLU 54 OK 21 81 - 26 - 1.8/2167=7, 2177=5...(7) HG2 PRO 97 - H GLU 354 poor 9 63 - 14 - 101/2.9=2, 809/4.4=1...(7) HG2 PRO 97 - H GLU 54 poor 9 63 - 14 - 101/2.9=2, 809/4.6=1...(7) HG2 PRO 40 - H ARG 44 lone 8 100 - 8 - 2177=2, 2.2/703=2 HG2 PRO 40 - H ARG 344 lone 8 100 - 8 - 2177=2, 2.2/703=2 HG2 PRO 40 - H GLU 354 lone 7 82 - 8 - 2177=2, 101/2.9=1 HG2 PRO 40 - H GLU 54 lone 7 82 - 8 - 2177=2, 101/2.9=1 HB2 GLN 64 - H ARG 344 lone 6 87 - 6 - 162/3.0=1 HB2 GLN 64 - H ARG 44 lone 6 87 - 6 - 162/3.0=1 HB VAL 119 - H ARG 44 lone 4 100 - 4 - HB VAL 119 - H ARG 344 lone 4 100 - 4 - HB VAL 119 - H GLU 354 lone 4 81 - 5 - 3968/4.4=1, ~1758=1 HB VAL 119 - H GLU 54 lone 4 81 - 5 - 3968/4.6=1, ~1758=1 HG3 GLU 67 - H ARG 44 lone 4 97 - 4 - HG3 GLU 67 - H ARG 344 lone 4 97 - 4 - HG3 GLU 85 - H ARG 44 lone 4 99 - 4 - 3037/4.6=1 HG3 GLU 85 - H ARG 344 lone 4 99 - 4 - 3037/4.6=1 HG2 PRO 58 - H ARG 344 lone 3 100 - 3 - HG2 PRO 58 - H ARG 44 lone 3 100 - 3 - QG GLU 54 - H ARG 344 lone 3 100 - 3 - QG GLU 54 - H ARG 44 lone 3 100 - 3 - HG2 PRO 97 - H ARG 44 lone 3 85 - 3 - HG3 GLU 114 - H GLU 354 lone 3 81 - 3 - HG3 GLU 114 - H GLU 54 lone 3 81 - 3 - HG2 PRO 97 - H ARG 344 lone 3 85 - 3 - HG3 GLU 114 - H ARG 44 lone 2 100 - 2 - HB2 GLN 64 - H GLU 354 lone 2 65 - 3 - HB2 GLN 64 - H GLU 54 lone 2 65 - 3 - HG3 GLU 114 - H ARG 344 lone 2 100 - 2 - HB2 PRO 38 - H GLU 354 lone 2 82 - 2 - HB2 PRO 38 - H GLU 54 lone 2 82 - 2 - HG3 GLU 67 - H GLU 54 lone 2 76 - 2 - HG3 GLU 67 - H GLU 354 lone 2 76 - 2 - HB2 PRO 38 - H ARG 344 lone 1 100 - 1 - HB2 PRO 38 - H ARG 44 lone 1 100 - 1 - HB2 LEU 89 - H ARG 344 lone 1 100 - 1 - HG3 GLU 85 - H GLU 354 lone 1 80 - 1 - HG3 GLU 85 - H GLU 54 lone 1 80 - 1 - HB2 LEU 89 - H ARG 44 lone 1 100 - 1 - HB2 LEU 89 - H GLU 354 lone 1 82 - 1 - HB2 LEU 89 - H GLU 54 lone 1 82 - 1 - HG3 GLU 76 - H GLU 354 lone 1 63 - 1 - HG3 GLU 76 - H GLU 54 lone 1 63 - 1 - HG3 GLU 76 - H ARG 344 lone 0 85 - 1 - HG3 GLU 76 - H ARG 44 lone 0 85 - 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 40 100 - 40 - 134=25, 1982/2.5=5...(7) HH2 TRP 72 + HE ARG 48 OK 40 100 - 40 - 134=25, 1982/2.5=5...(7) QE PHE 47 + HE ARG 348 OK 27 71 - 38 - ~1981=11, 2.2/1346=9...(6) QE PHE 47 + HE ARG 48 OK 24 71 - 34 - ~1981=10, 2.2/1346=8...(6) HZ2 TRP 72 + HE ARG 348 OK 22 60 - 37 - 2.5/134=18, 5.0/1346=5...(8) HZ2 TRP 72 + HE ARG 48 OK 22 60 - 37 - 2.5/134=18, 5.0/1346=5...(8) H GLU 67 - HE ARG 348 lone 2 99 - 2 - H GLU 67 - HE ARG 48 lone 2 99 - 2 - Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 0 out of 6 assignments used, low quality = 0.40: HZ PHE 47 - HE ARG 348 OK 12 83 - 15 - 2.2/1345=6, ~1982=4...(4) HD1 TRP 72 - HE ARG 48 OK 12 76 - 16 - 6.6/134=8, 223/3.0=3...(4) HD1 TRP 72 - HE ARG 348 OK 12 76 - 16 - 6.6/134=8, 223/3.1=3...(4) HZ PHE 47 - HE ARG 48 OK 11 83 - 14 - 2.2/1345=5, ~1982=4...(4) 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 81 100 - 81 - 1986=21, 2.1/1348=14...(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 - 3.0=100 QG ARG 48 + HE ARG 348 OK 79 97 - 82 - 2.1/1347=16, 1990=16...(18) HG LEU 45 - HE ARG 348 lone 5 95 - 5 - HG LEU 45 - HE ARG 48 lone 5 95 - 5 - QB ALA 95 - HE ARG 348 lone 3 90 - 3 - QB ALA 95 - HE ARG 48 lone 3 90 - 3 - QB ALA 43 - HE ARG 48 lone 2 85 - 3 - QB ALA 43 - HE ARG 348 lone 2 85 - 3 - HG2 LYS 80 - HE ARG 348 lone 2 99 - 1 - HG2 LYS 80 - HE ARG 48 lone 1 99 - 1 - QG ARG 46 - HE ARG 48 lone 1 85 - 2 - QG ARG 46 - HE ARG 348 lone 1 85 - 2 - ?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 - 4.0=100 QB ARG 48 + HE ARG 348 OK 83 100 - 83 - 1980/2.5=19, 2.2/1347=18...(16) HB2 LEU 86 - HE ARG 348 lone 4 95 - 4 - HB2 LEU 86 - HE ARG 48 lone 4 95 - 4 - HB2 LEU 45 - HE ARG 348 lone 4 78 - 5 - HB2 LEU 45 - HE ARG 48 lone 4 78 - 5 - HB2 ARG 108 - HE ARG 348 lone 3 93 - 4 - 3659/7.4=1 HB2 ARG 108 - HE ARG 48 lone 3 93 - 3 - 3659/7.4=1 HG2 ARG 78 - HE ARG 348 lone 3 98 - 3 - HG2 ARG 78 - HE ARG 48 lone 3 98 - 3 - HG LEU 86 - HE ARG 348 lone 2 63 - 4 - HG LEU 86 - HE ARG 48 lone 2 63 - 4 - QE MET 83 - HE ARG 348 lone 2 100 - 2 - HB3 ARG 74 - HE ARG 348 lone 2 83 - 2 - QE MET 83 - HE ARG 48 lone 2 100 - 2 - HB3 ARG 74 - HE ARG 48 lone 2 83 - 2 - QB LEU 84 - HE ARG 348 lone 1 78 - 2 - HB3 GLU 53 - HE ARG 348 lone 1 95 - 1 - QB LEU 84 - HE ARG 48 lone 1 78 - 2 - HB3 GLU 53 - HE ARG 48 lone 1 95 - 1 - HB3 GLU 41 - HE ARG 348 lone 1 87 - 1 - HB3 GLU 41 - HE ARG 48 lone 1 87 - 1 - 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 ARG 123 - HE ARG 348 lone 0 71 - 1 - HG3 ARG 123 - HE ARG 48 lone 0 71 - 1 - HG3 PRO 109 - HE ARG 48 lone 0 60 - 1 - HG3 PRO 109 - HE ARG 348 lone 0 60 - 1 - Peak 1350 from n15no.peaks (3.83, 9.93, 118.12 ppm; 5.30 A): 2 out of 22 assignments used, quality = 0.99: HA ARG 48 + HE ARG 48 OK 88 100 - 88 - 5.8=76, 1173/2.5=24...(7) HA ARG 48 + HE ARG 348 OK 88 100 - 88 - 1173/2.5=24, 3.4/1990=17...(15) HD2 PRO 97 - HE ARG 348 lone 5 92 - 6 - ~3394=2 HD2 PRO 97 - HE ARG 48 lone 5 92 - 5 - ~3394=2 HA GLU 54 - HE ARG 348 lone 4 100 - 4 - HA GLU 54 - HE ARG 48 lone 4 100 - 4 - HA GLU 81 - HE ARG 348 lone 3 100 - 3 - HA GLU 81 - HE ARG 48 lone 3 100 - 3 - HD3 PRO 98 - HE ARG 348 lone 3 100 - 3 - HD3 PRO 98 - HE ARG 48 lone 3 100 - 3 - HD2 PRO 40 - HE ARG 348 lone 3 96 - 3 - HD2 PRO 40 - HE ARG 48 lone 3 96 - 3 - HD2 PRO 126 - HE ARG 348 lone 2 97 - 2 - HD2 PRO 126 - HE ARG 48 lone 2 97 - 2 - HA2 GLY 110 - HE ARG 348 lone 2 93 - 2 - HA2 GLY 110 - HE ARG 48 lone 2 93 - 2 - HD3 PRO 58 - HE ARG 348 lone 2 87 - 2 - HD3 PRO 58 - HE ARG 48 lone 2 87 - 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 62 100 - 62 - 5=13, 2.2/3=9...(23) HB VAL 119 - HA PRO 338 OK 24 100 - 24 - 3962=11, 3960/3.4=3...(7) HB VAL 119 - HA PRO 38 OK 23 100 - 23 - 3962=11, 3960/3.4=3...(7) HG2 PRO 58 - HA PRO 338 lone 5 99 - 5 - HG2 PRO 58 - HA PRO 38 lone 5 99 - 5 - HB2 LEU 89 - HA PRO 338 lone 5 100 - 5 - HB2 LEU 89 - HA PRO 38 lone 5 100 - 5 - HG2 PRO 40 - HA PRO 38 lone 4 100 - 4 - 644/3.5=2 HG2 PRO 40 - HA PRO 338 lone 4 100 - 4 - 644/3.5=2 HG2 PRO 97 - HA PRO 338 lone 4 89 - 4 - HG2 PRO 97 - HA PRO 38 lone 4 89 - 4 - QG GLU 54 - HA PRO 338 lone 1 100 - 1 - QG GLU 54 - HA PRO 38 lone 1 100 - 1 - HB2 GLN 64 - HA PRO 338 lone 1 90 - 1 - HB2 GLN 64 - HA PRO 38 lone 1 90 - 1 - HG3 GLU 67 - HA PRO 38 lone 1 95 - 1 - HG3 GLU 67 - HA PRO 338 lone 1 95 - 1 - HG3 GLU 114 - HA PRO 338 lone 0 100 - 0 - HG3 GLU 114 - HA PRO 38 lone 0 100 - 0 - HG3 GLU 85 - HA PRO 338 lone 0 99 - 0 - HG3 GLU 85 - HA PRO 38 lone 0 99 - 0 - 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...(5) QG PRO 38 + HA PRO 338 OK 67 100 - 67 - 2.2/5=11, 1523=11...(23) HG LEU 68 - HA PRO 38 lone 10 99 - 10 - 1523=2, ~1518=1, 7/2.3=1 HG LEU 68 - HA PRO 338 lone 9 99 - 10 - 1523=2, ~1518=1, 7/2.3=1 HB3 PRO 97 - HA PRO 338 lone 6 97 - 6 - 645/3.5=2 HB3 PRO 97 - HA PRO 38 lone 6 97 - 6 - 645/3.5=2 HB3 PRO 58 - HA PRO 338 lone 4 60 - 6 - HB3 PRO 58 - HA PRO 38 lone 3 60 - 6 - QB GLU 54 - HA PRO 38 lone 1 63 - 1 - QB GLU 54 - HA PRO 338 lone 1 63 - 1 - HG3 GLN 101 - HA PRO 338 lone 1 99 - 1 - HG3 GLN 101 - HA PRO 38 lone 1 99 - 1 - HB2 GLN 101 - HA PRO 338 lone 1 97 - 1 - HB2 GLN 101 - HA PRO 38 lone 0 97 - 1 - HB2 GLU 41 - HA PRO 38 lone 0 99 - 0 - HB2 GLU 125 - HA PRO 338 lone 0 95 - 0 - HB2 GLU 125 - HA PRO 38 lone 0 95 - 0 - QB GLU 99 - HA PRO 338 lone 0 100 - 0 - QB GLU 99 - HA PRO 38 lone 0 100 - 0 - HB2 GLU 41 - HA PRO 338 lone 0 99 - 0 - QG PRO 126 - HA PRO 338 lone 0 78 - 0 - QG PRO 126 - HA PRO 38 lone 0 78 - 0 - HB2 GLU 113 - HA PRO 38 lone 0 60 - 0 - HB2 GLU 113 - HA PRO 338 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 84 100 - 84 - 1520=18, 2.0/3=15...(28) HA LEU 89 - HA PRO 338 lone 8 99 - 8 - 8/2.3=2 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 3 97 - 3 - HA ALA 115 - HA PRO 338 lone 2 98 - 2 - HA ALA 115 - HA PRO 38 lone 2 98 - 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 - HA GLN 59 - HA PRO 338 lone 1 63 - 1 - HA GLN 59 - HA PRO 38 lone 1 63 - 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 - 2=12, 3/2.2=12...(23) HA CYS 49 - HB2 PRO 338 lone 2 99 - 2 - HA CYS 49 - HB2 PRO 38 lone 2 99 - 2 - HA ALA 95 - HB2 PRO 338 lone 1 73 - 2 - HA ALA 95 - HB2 PRO 38 lone 1 73 - 2 - HA LEU 87 - HB2 PRO 338 lone 1 68 - 1 - HA LEU 87 - HB2 PRO 38 lone 1 68 - 1 - 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 - 49 - 1525=8, 3/2.3=6...(21) HG LEU 68 - HB2 PRO 338 lone 6 99 - 6 - 1525=1, 2.1/1518=1 HG LEU 68 - HB2 PRO 38 lone 6 99 - 6 - 1525=1, 2.1/1518=1 HB3 PRO 97 - HB2 PRO 338 lone 4 97 - 4 - HB3 PRO 97 - HB2 PRO 38 lone 4 97 - 4 - HB3 PRO 58 - HB2 PRO 338 lone 3 60 - 4 - HB3 PRO 58 - HB2 PRO 38 lone 2 60 - 4 - QB GLU 54 - HB2 PRO 338 lone 1 63 - 1 - QB GLU 54 - HB2 PRO 38 lone 1 63 - 1 - HG3 GLN 101 - HB2 PRO 338 lone 0 99 - 0 - HG3 GLN 101 - HB2 PRO 38 lone 0 99 - 0 - HB2 GLN 101 - HB2 PRO 338 lone 0 97 - 0 - HB2 GLN 101 - HB2 PRO 38 lone 0 97 - 0 - HB2 GLU 41 - HB2 PRO 38 lone 0 99 - 0 - QB GLU 99 - HB2 PRO 338 lone 0 100 - 0 - QB GLU 99 - HB2 PRO 38 lone 0 100 - 0 - HB2 GLU 125 - HB2 PRO 338 lone 0 95 - 0 - HB2 GLU 125 - HB2 PRO 38 lone 0 95 - 0 - HB2 GLU 41 - HB2 PRO 338 lone 0 99 - 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 84 100 - 84 - 1532/2.2=14, 1520/2.3=13...(25) HA LEU 89 - HB2 PRO 338 OK 11 99 - 11 - 362=2, 4/2.3=1 HA LEU 89 - HB2 PRO 38 OK 11 99 - 11 - 362=2, 4/2.3=1 HA ALA 116 - HB2 PRO 338 lone 7 100 - 7 - HA ALA 116 - HB2 PRO 38 lone 7 100 - 7 - 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 3 98 - 3 - HA ALA 115 - HB2 PRO 38 lone 2 98 - 2 - HA GLN 82 - HB2 PRO 338 lone 1 71 - 1 - HA GLN 82 - HB2 PRO 38 lone 1 71 - 1 - QA GLY 106 - HB2 PRO 338 lone 1 73 - 1 - QA GLY 106 - HB2 PRO 38 lone 1 73 - 1 - HA GLN 59 - HB2 PRO 338 lone 1 63 - 1 - HA GLN 59 - HB2 PRO 38 lone 1 63 - 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 93 100 - 93 - 14=21, 2.2/1546=19...(21) HA ARG 44 - HA PRO 40 OK 22 100 - 22 - 4.9/1631=10, 730/3.6=2...(6) HA ARG 44 - HA PRO 340 OK 21 100 - 21 - 4.9/1631=10, 730/3.6=2...(6) HB3 TRP 72 - HA PRO 340 OK 20 65 - 31 - 3.9/51=18, 220/51=2...(11) HB3 TRP 72 - HA PRO 40 OK 20 65 - 30 - 3.9/51=17, 220/51=2...(10) HG2 GLN 64 - HA PRO 40 OK 11 97 - 11 - 1536/3.8=2, ~162=1...(6) HG2 GLN 64 - HA PRO 340 OK 11 97 - 11 - 1536/3.8=2, ~162=1...(6) HB3 ASP 120 - HA PRO 340 lone 5 89 - 6 - 1486/3.8=1 HB3 ASP 120 - HA PRO 40 lone 5 89 - 5 - 1486/3.8=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 91 100 - 91 - 2.2/14=21, 1.8/1546=20...(18) HG2 PRO 58 - HA PRO 340 OK 14 99 - 14 - 1542/3.6=2, 1536/2.2=2...(5) HG2 PRO 58 - HA PRO 40 OK 13 99 - 13 - 1542/3.6=2, 1536/2.2=2...(5) HG2 PRO 97 - HA PRO 340 OK 13 89 - 14 - 3408/4.8=3, 1508/4.8=2...(4) HB2 PRO 38 - HA PRO 340 OK 13 100 - 13 - 1508/4.8=4, 1502/4.8=4 HB2 GLN 64 - HA PRO 340 OK 13 90 - 14 - 162/2.2=2, 3.0/10=1...(6) HB2 GLN 64 - HA PRO 40 OK 12 90 - 14 - 162/2.2=2, 3.0/10=1...(6) HG2 PRO 97 - HA PRO 40 OK 12 89 - 14 - 3408/4.8=3, 1508/4.8=2...(4) HB2 PRO 38 - HA PRO 40 lone 10 100 - 10 - 1508/4.8=3, 1502/4.8=2 HG3 GLU 114 - HA PRO 340 lone 9 100 - 9 - 3865/3.6=3 HG3 GLU 114 - HA PRO 40 lone 9 100 - 9 - 3865/3.6=3 QG GLU 54 - HA PRO 340 lone 7 100 - 7 - QG GLU 54 - HA PRO 40 lone 7 100 - 7 - HG3 GLU 67 - HA PRO 340 lone 6 95 - 6 - HG3 GLU 67 - HA PRO 40 lone 6 95 - 6 - HB VAL 119 - HA PRO 340 lone 4 100 - 4 - HG3 GLU 85 - HA PRO 340 lone 4 99 - 4 - HG3 GLU 85 - HA PRO 40 lone 4 99 - 4 - HB VAL 119 - HA PRO 40 lone 4 100 - 4 - HB2 LEU 89 - HA PRO 340 lone 4 100 - 4 - HB2 LEU 89 - HA PRO 40 lone 4 100 - 3 - 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 82 100 - 82 - 2.3/1546=16, 2.9/14=16...(16) HD3 PRO 98 - HA PRO 340 OK 14 97 - 14 - 1557/4.8=2, 1556/4.8=2...(6) HD3 PRO 98 - HA PRO 40 OK 13 97 - 13 - 1557/4.8=2, 1556/4.8=2...(5) HA GLU 54 - HA PRO 340 lone 5 93 - 6 - 17/2.2=1, 101/3.8=1 HA GLU 54 - HA PRO 40 lone 5 93 - 5 - 17/2.2=1 HD2 PRO 97 - HA PRO 340 lone 3 65 - 4 - HD2 PRO 97 - HA PRO 40 lone 3 65 - 4 - HA ARG 48 - HA PRO 340 lone 2 97 - 2 - HA ARG 48 - HA PRO 40 lone 2 97 - 2 - HA GLU 81 - HA PRO 340 lone 2 96 - 2 - HA GLU 81 - HA PRO 40 lone 2 96 - 2 - HD2 PRO 126 - HA PRO 340 lone 2 76 - 2 - HD2 PRO 126 - HA PRO 40 lone 2 76 - 2 - QA GLY 128 - HA PRO 340 lone 1 99 - 1 - QA GLY 128 - HA PRO 40 lone 1 99 - 1 - HA2 GLY 110 - HA PRO 340 lone 1 68 - 1 - HA2 GLY 110 - HA PRO 40 lone 1 68 - 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=20...(16) HA VAL 88 - HA PRO 340 lone 6 85 - 7 - 18/2.2=1 HA VAL 88 - HA PRO 40 lone 6 85 - 7 - 18/2.2=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 72 100 - 72 - 1546/2.2=12, 1547/2.2=12...(20) 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 75 100 - 75 - 1536=9, 1.8/1538=8...(30) 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 40 lone 9 90 - 10 - 162=1 HB2 GLN 64 - QB PRO 340 lone 9 90 - 10 - 162=1 HG2 PRO 97 - QB PRO 340 lone 5 89 - 6 - HG2 PRO 97 - QB PRO 40 lone 5 89 - 5 - HG3 GLU 114 - QB PRO 340 lone 4 100 - 4 - 3862/4.8=1, 3865/3.6=1 HG3 GLU 114 - QB PRO 40 lone 4 100 - 4 - 3865/3.6=1, 3862/5.0=1 QG GLU 54 - QB PRO 340 lone 4 100 - 4 - QG GLU 54 - QB PRO 40 lone 4 100 - 4 - HB2 PRO 38 - QB PRO 340 lone 4 100 - 4 - HB2 PRO 38 - QB PRO 40 lone 3 100 - 3 - HG3 GLU 67 - QB PRO 340 lone 3 95 - 3 - HG3 GLU 67 - QB PRO 40 lone 3 95 - 3 - HB VAL 119 - QB PRO 340 lone 2 100 - 2 - HB VAL 119 - QB PRO 40 lone 2 100 - 2 - HG3 GLU 85 - QB PRO 340 lone 2 99 - 2 - HG3 GLU 85 - QB PRO 40 lone 2 99 - 2 - HB2 LEU 89 - QB PRO 340 lone 1 100 - 1 - HB2 LEU 89 - QB PRO 40 lone 1 100 - 1 - HG3 GLU 76 - QB PRO 340 lone 0 89 - 1 - HG3 GLU 76 - QB PRO 40 lone 0 89 - 0 - 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=17, 1548/2.9=17...(34) HD3 PRO 98 - QB PRO 340 OK 18 97 - 19 - 12/2.2=2, 1548/2.9=2...(6) HD3 PRO 98 - QB PRO 40 OK 17 97 - 18 - 1548/2.9=2, 12/2.2=2...(6) HA GLU 54 - QB PRO 340 OK 11 93 - 12 - 101/2.2=1, ~2177=1 HA GLU 54 - QB PRO 40 OK 11 93 - 11 - 101/2.2=1, ~2177=1 HD2 PRO 97 - QB PRO 340 poor 8 65 - 12 - 4.8/1182=1, 2.3/1535=1 HD2 PRO 97 - QB PRO 40 poor 7 65 - 11 - 4.8/1182=1, 2.3/1535=1 HA GLU 81 - QB PRO 40 lone 5 96 - 5 - 3.6/1055=3 HA GLU 81 - QB PRO 340 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 3 97 - 4 - HD2 PRO 126 - QB PRO 340 lone 3 76 - 4 - HD2 PRO 126 - QB PRO 40 lone 3 76 - 4 - HA2 GLY 110 - QB PRO 340 lone 2 68 - 2 - 3711/4.8=1 HA2 GLY 110 - QB PRO 40 lone 2 68 - 2 - 3711/5.0=1 QA GLY 128 - QB PRO 340 lone 2 99 - 2 - QA GLY 128 - QB PRO 40 lone 2 99 - 1 - 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...(35) HA VAL 88 - QB PRO 340 lone 6 85 - 6 - 13/2.2=1 HA VAL 88 - QB PRO 40 lone 5 85 - 6 - 13/2.2=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 68 100 - 68 - 23=15, 1.8/27=10...(21) QG PRO 126 - HA GLU 341 OK 19 90 - 21 - 2.2/22=3, 2.2/475=2...(10) QG PRO 126 - HA GLU 41 OK 18 90 - 20 - 2.2/22=3, 4081=2...(10) 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 HB2 GLU 125 - HA GLU 341 lone 5 99 - 4 - HB2 GLU 125 - HA GLU 41 lone 4 99 - 4 - HB2 GLN 101 - HA GLU 341 lone 3 100 - 3 - HB2 GLN 101 - HA GLU 41 lone 3 100 - 3 - HG LEU 68 - HA GLU 41 lone 3 96 - 3 - 1526/5.0=2 QG PRO 38 - HA GLU 41 lone 3 99 - 3 - 1526/5.0=2 HG3 GLN 101 - HA GLU 41 lone 2 100 - 2 - HB3 PRO 58 - HA GLU 341 lone 2 76 - 3 - HB3 PRO 58 - HA GLU 41 lone 2 76 - 3 - HG3 GLN 101 - HA GLU 341 lone 2 100 - 2 - HB3 PRO 97 - HA GLU 341 lone 2 89 - 2 - HB3 PRO 97 - HA GLU 41 lone 2 89 - 2 - HG LEU 68 - HA GLU 341 lone 1 96 - 1 - QG PRO 38 - HA GLU 341 lone 1 99 - 1 - HB3 PRO 38 - HA GLU 41 lone 0 63 - 1 - HB3 PRO 38 - HA GLU 341 lone 0 63 - 1 - 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=13, 1.8/23=11...(23) HB ILE 100 - HA GLU 341 OK 14 85 - 17 - 25/3.0=2, 1571/4.0=2...(5) HB ILE 100 - HA GLU 41 OK 14 85 - 17 - 25/3.0=2, 1571/4.0=2...(4) HB3 ARG 74 - HA GLU 341 lone 8 100 - 8 - 27=1, 25/3.0=1 HG LEU 87 - HA GLU 341 lone 8 95 - 8 - HB3 ARG 74 - HA GLU 41 lone 8 100 - 8 - 27=1, 25/3.0=1 HG LEU 87 - HA GLU 41 lone 8 95 - 8 - QE MET 83 - HA GLU 341 lone 5 78 - 6 - 1638/4.0=1, 1644=1, 8128/3.0=1 QE MET 83 - HA GLU 41 lone 5 78 - 6 - 1638/4.0=1, 1644=1, 8128/3.0=1 HB3 GLU 53 - HA GLU 41 lone 5 100 - 5 - 701/3.6=2, 4.7/160=1 HB3 GLU 53 - HA GLU 341 lone 5 100 - 5 - 701/3.6=2, 4.7/160=1 HG LEU 84 - HA GLU 341 lone 3 76 - 4 - 701/3.6=1 HG LEU 84 - HA GLU 41 lone 3 76 - 4 - 701/3.6=1 HG LEU 86 - HA GLU 341 lone 3 97 - 3 - HG LEU 86 - HA GLU 41 lone 3 97 - 3 - HG3 PRO 112 - HA GLU 341 lone 1 68 - 2 - HG3 PRO 112 - HA GLU 41 lone 1 68 - 2 - HB3 ARG 124 - HA GLU 341 lone 1 100 - 1 - HB3 ARG 124 - HA GLU 41 lone 1 100 - 1 - QB ARG 48 - HA GLU 341 lone 1 95 - 1 - QB ARG 48 - HA GLU 41 lone 1 95 - 1 - HG2 ARG 78 - HA GLU 341 lone 1 65 - 1 - HG2 ARG 78 - HA GLU 41 lone 1 65 - 1 - 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 60 100 - 61 - 1.8/1308=12, 1573=10...(14) HB2 PRO 126 - HA GLU 341 OK 23 100 - 23 - 3152/3.0=3, 26/3.0=3...(8) HB2 PRO 126 - HA GLU 41 OK 22 100 - 22 - 3152/3.0=3, 26/3.0=3...(7) HB2 LEU 87 - HA GLU 341 lone 9 97 - 9 - 26/3.0=1, 30/3.0=1 HB2 LEU 87 - HA GLU 41 lone 9 97 - 9 - 26/3.0=1, 30/3.0=1 QG GLU 99 - HA GLU 341 lone 7 78 - 9 - 26/3.0=2, 2.1/20=2, ~28=1 QG GLU 99 - HA GLU 41 lone 7 78 - 9 - 26/3.0=2, 2.1/20=2, ~28=1 QG GLU 125 - HA GLU 341 lone 5 96 - 5 - QG GLU 125 - HA GLU 41 lone 5 96 - 5 - HB VAL 88 - HA GLU 341 lone 3 99 - 3 - HB VAL 88 - HA GLU 41 lone 3 99 - 3 - QB GLN 107 - HA GLU 341 lone 2 89 - 3 - QB GLN 107 - HA GLU 41 lone 2 89 - 3 - 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 65 100 - 66 - 20=12, 27/1.8=10...(21) HA PRO 109 - HB2 GLU 341 OK 11 100 - 11 - 27/1.8=2, 118/3.9=2...(6) HA PRO 109 - HB2 GLU 41 OK 11 100 - 11 - 27/1.8=2, 118/4.0=2...(6) HA PRO 126 - HB2 GLU 341 poor 10 60 - 16 - 2.3/26=3, ~3690=2, ~30=2...(6) HA PRO 126 - HB2 GLU 41 poor 9 60 - 16 - 2.3/26=3, ~3690=2, ~30=1...(6) HA LEU 87 - HB2 GLU 341 lone 4 60 - 7 - 3.0/26=1 HA LEU 87 - HB2 GLU 41 lone 4 60 - 7 - HA SER 79 - HB2 GLU 341 lone 1 81 - 1 - HA SER 79 - HB2 GLU 41 lone 1 81 - 1 - HB2 SER 79 - HB2 GLU 341 lone 1 81 - 1 - HB2 SER 79 - HB2 GLU 41 lone 1 81 - 1 - 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): 2 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 46 100 - 46 - 28=9, 3.0/26=5, 3.0/23=5...(21) HB ILE 100 - HB2 GLU 341 OK 13 85 - 15 - ~8116=1, 1571/3.0=1...(4) HB ILE 100 - HB2 GLU 41 OK 13 85 - 15 - ~8116=1, 1571/3.0=1...(4) HB3 ARG 74 - HB2 GLU 341 lone 6 100 - 6 - 28=1 HB3 ARG 74 - HB2 GLU 41 lone 6 100 - 6 - 28=1 HG LEU 87 - HB2 GLU 341 lone 4 95 - 5 - HG LEU 87 - HB2 GLU 41 lone 4 95 - 4 - QE MET 83 - HB2 GLU 341 lone 2 78 - 2 - 1638/3.0=1 QE MET 83 - HB2 GLU 41 lone 2 78 - 2 - HG LEU 84 - HB2 GLU 341 lone 2 76 - 2 - HG LEU 84 - HB2 GLU 41 lone 2 76 - 2 - HB3 GLU 53 - HB2 GLU 341 lone 1 100 - 1 - HB3 GLU 53 - HB2 GLU 41 lone 1 100 - 1 - HG LEU 86 - HB2 GLU 341 lone 1 97 - 1 - HG LEU 86 - HB2 GLU 41 lone 1 97 - 1 - HG3 PRO 112 - HB2 GLU 341 lone 1 68 - 1 - HG3 PRO 112 - HB2 GLU 41 lone 1 68 - 1 - HB3 ARG 124 - HB2 GLU 341 lone 1 100 - 1 - HB3 ARG 124 - HB2 GLU 41 lone 1 100 - 1 - QB ARG 48 - HB2 GLU 341 lone 0 95 - 0 - QB ARG 48 - HB2 GLU 41 lone 0 95 - 0 - HG2 ARG 78 - HB2 GLU 341 lone 0 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 = 0.74: * HG2 GLU 41 + HB2 GLU 41 OK 65 100 - 65 - 3.0=64, 734/4.0=3 HG2 GLU 41 + HB2 GLU 341 OK 26 100 - 26 - 3.0/25=4, 30/1.8=3...(14) HB2 PRO 126 - HB2 GLU 341 lone 9 100 - 9 - 585=1, 30/1.8=1, ~3690=1 HB2 PRO 126 - HB2 GLU 41 lone 9 100 - 9 - 585=1, 30/1.8=1, ~3690=1 QG GLU 99 - HB2 GLU 341 lone 7 78 - 9 - 4.3/2936=4, 3454=2 QG GLU 99 - HB2 GLU 41 lone 7 78 - 9 - 4.3/2936=4, 3454=2 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 - 2 - 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...(23) HA PRO 109 - HB3 GLU 341 OK 13 100 - 13 - 2.3/3690=2, 23/1.8=2...(6) HA PRO 109 - HB3 GLU 41 OK 12 100 - 12 - 2.3/3690=2, 23/1.8=2...(6) HA PRO 126 - HB3 GLU 341 OK 10 60 - 17 - 2.3/3690=3, 2.3/30=2...(6) HA PRO 126 - HB3 GLU 41 OK 10 60 - 17 - 2.3/3690=3, 2.3/30=2...(6) HA GLU 41 - HB3 ARG 374 lone 7 93 - 8 - 21=1, 3.0/25=1 HA GLU 41 - HB3 ARG 74 lone 7 93 - 8 - 21=1, 3.0/25=1 HA LEU 87 - HB3 GLU 341 lone 5 60 - 8 - HA LEU 87 - HB3 GLU 41 lone 5 60 - 8 - HA PRO 109 - HB3 ARG 374 lone 4 92 - 5 - 2.3/3690=2 HA PRO 109 - HB3 ARG 74 lone 4 92 - 4 - 2.3/3690=2 HA LEU 87 - HB3 ARG 374 lone 4 51 - 7 - ~2668=2, ~2658=1 HA LEU 87 - HB3 ARG 74 lone 4 51 - 7 - ~2668=2 HA SER 79 - HB3 GLU 341 lone 1 81 - 1 - HA SER 79 - HB3 GLU 41 lone 1 81 - 1 - HB2 SER 79 - HB3 GLU 341 lone 1 81 - 1 - HB2 SER 79 - HB3 GLU 41 lone 1 81 - 1 - HA PRO 126 - HB3 ARG 374 lone 1 51 - 2 - HA PRO 126 - HB3 ARG 74 lone 1 51 - 2 - HA SER 79 - HB3 ARG 374 lone 0 70 - 1 - HB2 SER 79 - HB3 ARG 374 lone 0 70 - 1 - HA SER 79 - HB3 ARG 74 lone 0 70 - 1 - HB2 SER 79 - HB3 ARG 74 lone 0 70 - 1 - 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 - 49 - 25=11, 26/3.0=5...(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 poor 10 90 - 11 - 2.2/3690=2, 2.2/30=1...(4) QG PRO 126 - HB3 GLU 41 poor 10 90 - 11 - 2.2/3690=2, 2.2/30=1...(4) HB2 GLU 41 - HB3 ARG 374 lone 6 93 - 6 - 25=1 HB2 GLU 41 - HB3 ARG 74 lone 6 93 - 6 - 25=1 QB GLU 99 - HB3 ARG 374 lone 3 91 - 3 - QB GLU 99 - HB3 ARG 74 lone 2 91 - 3 - HB2 GLU 125 - HB3 GLU 341 lone 2 99 - 2 - HB2 GLU 125 - HB3 GLU 41 lone 2 99 - 2 - HB2 GLN 101 - HB3 GLU 341 lone 2 100 - 2 - HB2 GLN 101 - HB3 GLU 41 lone 2 100 - 2 - HB2 GLU 125 - HB3 ARG 374 lone 1 91 - 2 - HB2 GLU 125 - HB3 ARG 74 lone 1 91 - 1 - HG3 GLN 101 - HB3 GLU 341 lone 1 100 - 1 - HG3 GLN 101 - HB3 GLU 41 lone 1 100 - 1 - QG PRO 126 - HB3 ARG 374 lone 1 80 - 1 - HG3 GLN 101 - HB3 ARG 374 lone 1 93 - 1 - QG PRO 126 - HB3 ARG 74 lone 1 80 - 1 - HB3 PRO 97 - HB3 ARG 374 lone 1 78 - 1 - HB3 PRO 97 - HB3 ARG 74 lone 1 78 - 1 - HG3 GLN 101 - HB3 ARG 74 lone 1 93 - 1 - HB3 PRO 97 - HB3 GLU 341 lone 1 89 - 1 - HB3 PRO 97 - HB3 GLU 41 lone 1 89 - 1 - HB2 GLN 101 - HB3 ARG 374 lone 1 92 - 1 - HB2 GLN 101 - HB3 ARG 74 lone 1 92 - 1 - HG LEU 68 - HB3 ARG 374 lone 1 86 - 1 - HG LEU 68 - HB3 ARG 74 lone 1 86 - 1 - HB3 PRO 58 - HB3 GLU 341 lone 1 76 - 1 - HB3 PRO 58 - HB3 GLU 41 lone 1 76 - 1 - HG LEU 68 - HB3 GLU 41 lone 1 96 - 1 - QG PRO 38 - HB3 GLU 41 lone 0 99 - 0 - HG LEU 68 - HB3 GLU 341 lone 0 96 - 0 - QG PRO 38 - HB3 GLU 341 lone 0 99 - 0 - QG PRO 38 - HB3 ARG 374 lone 0 91 - 0 - QG PRO 38 - HB3 ARG 74 lone 0 91 - 0 - HB3 PRO 38 - HB3 GLU 41 lone 0 63 - 0 - HB3 PRO 58 - HB3 ARG 374 lone 0 66 - 0 - HB3 PRO 58 - HB3 ARG 74 lone 0 66 - 0 - HB3 PRO 38 - HB3 GLU 341 lone 0 63 - 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 48 100 - 49 - 26/1.8=9, 3.0/25=7...(17) HB2 PRO 126 - HB3 GLU 341 OK 18 100 - 18 - 1.8/3690=3, 26/1.8=3...(6) HB2 PRO 126 - HB3 GLU 41 OK 17 100 - 17 - 1.8/3690=3, 26/1.8=3...(6) QB GLN 107 - HB3 ARG 374 OK 12 78 - 15 - 2658/3.2=3, 4.0/2672=3...(6) QB GLN 107 - HB3 ARG 74 OK 11 78 - 15 - 2658/3.2=3, 4.0/2672=3...(5) HB2 LEU 87 - HB3 GLU 341 lone 8 97 - 8 - 26/1.8=1 HB2 LEU 87 - HB3 GLU 41 lone 8 97 - 8 - 26/1.8=1 HG2 GLU 41 - HB3 ARG 374 lone 7 93 - 7 - 2658/3.2=1, 2657/2.5=1 QG GLU 99 - HB3 GLU 341 lone 7 78 - 9 - 26/1.8=2, 2.1/28=2 HG2 GLU 41 - HB3 ARG 74 lone 7 93 - 7 - 2658/3.2=1, 2657/2.5=1 QG GLU 99 - HB3 GLU 41 lone 7 78 - 8 - 26/1.8=2, 2.1/28=2 HB2 LEU 87 - HB3 ARG 374 lone 6 87 - 7 - 2658/3.2=2, 2657/2.5=1 HB2 LEU 87 - HB3 ARG 74 lone 6 87 - 6 - 2658/3.2=2, 2657/2.5=1 HB VAL 88 - HB3 ARG 374 lone 3 91 - 4 - HB VAL 88 - HB3 ARG 74 lone 3 91 - 4 - QG GLU 125 - HB3 GLU 341 lone 3 96 - 3 - QG GLU 125 - HB3 GLU 41 lone 3 96 - 3 - HB VAL 88 - HB3 GLU 341 lone 3 99 - 3 - HB VAL 88 - HB3 GLU 41 lone 3 99 - 3 - QG GLU 99 - HB3 ARG 374 lone 3 68 - 4 - QG GLU 99 - HB3 ARG 74 lone 3 68 - 4 - QG GLU 125 - HB3 ARG 374 lone 2 86 - 3 - QG GLU 125 - HB3 ARG 74 lone 2 86 - 3 - HB2 PRO 126 - HB3 ARG 374 lone 2 92 - 2 - HB2 PRO 126 - HB3 ARG 74 lone 2 92 - 2 - QB GLN 107 - HB3 GLU 341 lone 1 89 - 2 - QB GLN 107 - HB3 GLU 41 lone 1 89 - 1 - 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, 698/3.0=9...(8) QB ALA 42 - HA ALA 342 poor 10 100 - 10 - 33=2, 700/3.0=2...(4) QB ALA 42 - HA ALA 343 lone 9 96 - 10 - 33=2, 698/3.0=1...(4) HB3 LEU 118 - HA ALA 43 lone 6 68 - 9 - 698/3.0=2, ~1628=2...(4) HB3 LEU 118 - HA ALA 343 lone 6 68 - 9 - 698/3.0=2, ~1628=2...(4) HB3 LEU 118 - HA ALA 42 lone 5 76 - 6 - 698/3.6=2, 700/2.9=1 HB3 LEU 118 - HA ALA 342 lone 5 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 102 - HA ALA 343 lone 1 95 - 1 - QB ALA 102 - HA ALA 43 lone 1 95 - 1 - QB ALA 55 - HA ALA 42 lone 0 97 - 0 - QB ALA 55 - HA ALA 342 lone 0 97 - 0 - QB ALA 55 - HA ALA 43 lone 0 91 - 0 - QB ALA 55 - HA ALA 343 lone 0 91 - 0 - ?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 - 29 - 4.9=14, 3.0/698=7...(8) HA ALA 42 - QB ALA 342 lone 9 100 - 9 - 32=2, 2.9/700=2 HA ALA 43 - QB ALA 342 lone 8 96 - 8 - 32=2, 3.0/698=1...(4) HA2 GLY 39 - QB ALA 342 lone 7 100 - 8 - 1504=2, 1.8/1510=2, 3.0/646=1 HA2 GLY 39 - QB ALA 42 lone 7 100 - 7 - 1504=2, 1.8/1510=2, 3.0/646=1 HA2 GLY 39 - QB ALA 402 lone 3 66 - 5 - 1504=1, 3.0/646=1, 1.8/1510=1 HA2 GLY 39 - QB ALA 102 lone 3 66 - 5 - 1504=1, 3.0/646=1, 1.8/1510=1 HA LEU 68 - QB ALA 42 lone 3 99 - 3 - 3.7/1526=1 HA LEU 68 - QB ALA 342 lone 3 99 - 3 - HA LEU 96 - QB ALA 342 lone 1 99 - 1 - HA LEU 96 - QB ALA 42 lone 1 99 - 1 - HA GLU 85 - QB ALA 42 lone 1 93 - 1 - HA GLU 85 - QB ALA 342 lone 1 93 - 1 - HA ALA 42 - QB ALA 402 lone 1 67 - 2 - HA ALA 42 - QB ALA 102 lone 1 67 - 2 - HA LEU 96 - QB ALA 402 lone 1 64 - 1 - HA LEU 68 - QB ALA 402 lone 1 64 - 1 - HA LEU 96 - QB ALA 102 lone 1 64 - 1 - HA LEU 68 - QB ALA 102 lone 1 64 - 1 - HA ALA 43 - QB ALA 402 lone 0 60 - 1 - HA ALA 43 - QB ALA 102 lone 0 60 - 1 - HA GLU 90 - QB ALA 342 lone 0 78 - 0 - HA GLU 90 - QB ALA 42 lone 0 78 - 0 - HA GLU 114 - QB ALA 42 lone 0 63 - 0 - HA GLU 114 - QB ALA 342 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 - 0 - HA GLU 114 - QB ALA 102 lone 0 35 - 0 - 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 41 96 - 43 - 5.0=22, 2.9/699=7...(9) HG LEU 45 - HA ALA 43 OK 27 99 - 27 - 2.1/1581=8, 3.0/1868=4...(10) HG LEU 45 - HA ALA 343 OK 27 99 - 27 - 2.1/1581=8, 3.0/1868=4...(10) QB ALA 43 - HA ALA 343 OK 22 100 - 22 - 37=5, 697/3.0=3...(8) QB ALA 43 - HA ALA 342 OK 13 96 - 14 - 37=3, 697/3.6=3...(5) HG LEU 45 - HA ALA 42 lone 7 94 - 7 - 2.1/1581=3, 697/3.6=2 QB ALA 95 - HA ALA 343 lone 6 100 - 6 - 1716=1, 722/3.6=1 QB ALA 95 - HA ALA 43 lone 6 100 - 6 - 1716=1, 722/3.6=1 HG LEU 45 - HA ALA 342 lone 6 94 - 6 - 2.1/1581=2, 697/3.6=2 HG2 LYS 80 - HA ALA 343 lone 5 95 - 5 - ~1626=2 HG2 LYS 80 - HA ALA 43 lone 5 95 - 5 - ~1626=2 QG ARG 66 - HA ALA 43 lone 2 87 - 3 - ~1626=1 QG ARG 66 - HA ALA 343 lone 2 87 - 3 - ~1626=1 QB ALA 95 - HA ALA 42 lone 2 95 - 2 - QB ALA 95 - HA ALA 342 lone 2 95 - 2 - QG ARG 48 - HA ALA 43 lone 2 98 - 2 - QG ARG 48 - HA ALA 343 lone 2 98 - 2 - QG ARG 74 - HA ALA 343 lone 1 76 - 1 - QG ARG 74 - HA ALA 43 lone 1 76 - 1 - HG2 LYS 80 - HA ALA 42 lone 1 87 - 1 - HG2 LYS 80 - HA ALA 342 lone 1 87 - 1 - QG ARG 48 - HA ALA 42 lone 0 92 - 1 - QG ARG 48 - HA ALA 342 lone 0 92 - 1 - QG ARG 66 - HA ALA 42 lone 0 79 - 1 - QG ARG 66 - HA ALA 342 lone 0 79 - 1 - QG ARG 74 - HA ALA 42 lone 0 68 - 1 - QG ARG 74 - HA ALA 342 lone 0 68 - 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 37 96 - 39 - 5.0=19, 699/2.9=6...(9) HA ALA 43 - QB ALA 343 OK 19 100 - 19 - 36=3, 3.0/697=3...(8) HA ALA 42 - QB ALA 343 OK 12 96 - 12 - 3.6/697=2, 36=2...(4) HA LEU 68 - QB ALA 43 lone 7 83 - 8 - 4.0/1633=3, 3.7/1528=2 HA2 GLY 39 - QB ALA 43 lone 6 92 - 7 - 4.8/1631=3, 1504/4.6=2 HA2 GLY 39 - QB ALA 343 lone 6 92 - 6 - 4.8/1631=3, 1504/4.7=2 HA LEU 68 - QB ALA 343 lone 6 83 - 7 - 4.0/1633=3, 3.7/1528=2 HA GLU 85 - QB ALA 43 lone 3 68 - 5 - 2.5/1628=1 HA GLU 85 - QB ALA 343 lone 3 68 - 4 - 2.5/1628=1 HA LEU 96 - QB ALA 43 lone 2 85 - 3 - 3.7/1626=1 HA LEU 96 - QB ALA 343 lone 2 85 - 3 - 3.7/1626=1 HA GLU 90 - QB ALA 43 lone 1 97 - 1 - HA GLU 90 - QB ALA 343 lone 1 97 - 1 - 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, 884/4.0=4...(8) HG LEU 62 + HB2 LEU 362 OK 67 100 - 68 - 2283/1.8=9, 2.1/151=6...(35) HB3 LEU 45 + HB2 LEU 345 OK 54 100 - 54 - 45=7, 1947/3.1=4...(25) HB3 LEU 45 - HB2 LEU 362 OK 29 100 - 29 - 45=4, 884/3.6=2...(10) HB3 LEU 45 - HB2 LEU 62 OK 29 100 - 29 - 45=4, 2263/3.1=2...(10) HG LEU 62 - HB2 LEU 345 OK 23 100 - 23 - 2.1/151=3, 3.0/2286=2...(10) HG LEU 62 - HB2 LEU 45 OK 23 100 - 23 - 2.1/151=3, 3.0/2286=2...(9) QB ALA 115 - HB2 LEU 362 OK 21 91 - 23 - 1678/3.1=3, 1682=3...(9) QB ALA 115 - HB2 LEU 62 OK 20 91 - 22 - 1678/3.1=3, 1682=3...(9) HB3 LEU 93 - HB2 LEU 345 OK 16 81 - 20 - 3.1/3270=3, 3.1/3266=2...(6) HB3 LEU 93 - HB2 LEU 45 OK 16 81 - 20 - 3.1/3270=3, 3.1/3266=2...(6) HB3 LEU 93 - HB2 LEU 362 lone 8 80 - 10 - 3.1/3270=1, 3.1/3266=1 HB3 LEU 93 - HB2 LEU 62 lone 8 80 - 9 - 3.1/3270=1, 3.1/3266=1 QB ALA 115 - HB2 LEU 345 lone 3 92 - 3 - QB ALA 115 - HB2 LEU 45 lone 3 92 - 3 - ?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 45 lone 0 78 - 0 - ?HB3 LEU 73 - HB2 LEU 345 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 61 100 - 61 - 47/1.8=7, 1938/3.1=5...(29) QB ALA 43 - HB2 LEU 45 OK 35 99 - 36 - 2.1/1583=6, ~1868=5...(13) QB ALA 43 - HB2 LEU 345 OK 35 99 - 35 - 2.1/1583=6, ~1868=5...(13) HG LEU 45 - HB2 LEU 362 OK 26 100 - 26 - 3.0/45=2, 1949/3.6=2...(9) HG LEU 45 - HB2 LEU 62 OK 26 100 - 26 - 3.0/45=2, 1949/4.0=2...(9) HG2 LYS 80 - HB2 LEU 345 OK 23 99 - 24 - 47/1.8=2, 1.8/2854=2...(10) HG2 LYS 80 - HB2 LEU 45 OK 23 99 - 23 - 47/1.8=2, 1.8/2854=2...(10) HG2 LYS 80 - HB2 LEU 362 OK 11 99 - 11 - 1.8/2854=1 HG2 LYS 80 - HB2 LEU 62 OK 10 99 - 10 - 1.8/2854=1 QG ARG 66 - HB2 LEU 62 poor 9 73 - 13 - ~8302=2, ~8212=1...(4) QG ARG 66 - HB2 LEU 362 poor 9 73 - 12 - ~8302=2, ~8212=1, ~8209=1 QB ALA 95 - HB2 LEU 345 lone 6 100 - 6 - QB ALA 95 - HB2 LEU 45 lone 5 100 - 5 - 686/4.0=1 QG ARG 48 - HB2 LEU 345 lone 5 100 - 5 - QG ARG 48 - HB2 LEU 45 lone 5 100 - 5 - QB ALA 43 - HB2 LEU 362 lone 3 99 - 3 - QB ALA 43 - HB2 LEU 62 lone 3 99 - 3 - QB ALA 95 - HB2 LEU 362 lone 3 100 - 3 - QB ALA 95 - HB2 LEU 62 lone 3 100 - 3 - QG ARG 66 - HB2 LEU 345 lone 1 73 - 2 - QG ARG 66 - HB2 LEU 45 lone 1 73 - 2 - QG ARG 74 - HB2 LEU 345 lone 1 60 - 1 - QG ARG 74 - HB2 LEU 45 lone 1 60 - 1 - QG ARG 48 - HB2 LEU 362 lone 1 100 - 1 - QG ARG 48 - HB2 LEU 62 lone 1 100 - 1 - QG ARG 74 - HB2 LEU 362 lone 1 60 - 1 - QG ARG 74 - HB2 LEU 62 lone 1 60 - 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...(29) HB2 LEU 62 - HB3 LEU 345 OK 31 100 - 31 - 150=3, 3.1/2272=2...(11) HB2 LEU 62 - HB3 LEU 45 OK 31 100 - 31 - 150=3, 3.1/2263=2...(11) QB LEU 84 - HB3 LEU 345 OK 19 100 - 19 - 8247/3.1=4, 2.3/1946=2...(5) QB LEU 84 - HB3 LEU 45 OK 18 100 - 18 - 8247/3.1=4, 319/3.0=2...(5) QD LYS 80 - HB3 LEU 345 OK 16 93 - 17 - 2853/3.1=2, 2.5/47=2 HG LEU 89 - HB3 LEU 345 OK 15 73 - 21 - 2.1/1947=3, 2.1/1946=3...(5) QD LYS 80 - HB3 LEU 45 OK 15 93 - 16 - 2853/3.1=2, 2.5/47=2 HG LEU 89 - HB3 LEU 45 OK 15 73 - 21 - 2.1/1947=3, 2.1/1946=2...(5) QB ARG 48 - HB3 LEU 345 lone 5 65 - 7 - ~1958=2, ~1954=1 QB ARG 48 - HB3 LEU 45 lone 4 65 - 7 - ~1958=1, ~1954=1 HB2 LEU 86 - HB3 LEU 345 lone 3 98 - 3 - HB2 LEU 86 - HB3 LEU 45 lone 3 98 - 3 - HG2 ARG 70 - HB3 LEU 345 lone 3 97 - 3 - HG2 ARG 70 - HB3 LEU 45 lone 3 97 - 3 - QE MET 83 - HB3 LEU 345 lone 3 87 - 3 - QE MET 83 - HB3 LEU 45 lone 3 87 - 3 - 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 - HG3 ARG 103 - HB3 LEU 345 lone 1 96 - 1 - HG3 ARG 103 - HB3 LEU 45 lone 1 96 - 1 - HG2 ARG 78 - HB3 LEU 345 lone 1 95 - 1 - HG2 ARG 78 - HB3 LEU 45 lone 1 95 - 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): 2 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 64 100 - 64 - 2.1/1947=8, 2.1/1942=7...(33) QB ALA 43 - HB3 LEU 45 OK 38 99 - 38 - 2.1/1868=8, 1653/4.6=5...(13) QB ALA 43 - HB3 LEU 345 OK 38 99 - 38 - 2.1/1868=8, 1653/4.2=5...(13) HG2 LYS 80 - HB3 LEU 345 OK 21 99 - 21 - 42/1.8=2, ~2853=2...(9) HG2 LYS 80 - HB3 LEU 45 OK 21 99 - 21 - 42/1.8=2, ~2853=1...(9) QB ALA 95 - HB3 LEU 345 lone 7 100 - 7 - 686/4.0=1 QB ALA 95 - HB3 LEU 45 lone 7 100 - 7 - 686/4.0=1 QG ARG 48 - HB3 LEU 345 lone 6 100 - 6 - QG ARG 48 - HB3 LEU 45 lone 5 100 - 5 - QG ARG 66 - HB3 LEU 345 lone 1 73 - 2 - QG ARG 66 - HB3 LEU 45 lone 1 73 - 2 - QG ARG 74 - HB3 LEU 345 lone 1 60 - 2 - QG ARG 74 - HB3 LEU 45 lone 1 60 - 2 - ?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 68 100 - 69 - 54=11, 2.1/52=11...(26) HB2 LEU 93 - HA ARG 46 lone 9 99 - 9 - 664/2.9=2 HB2 LEU 93 - HA ARG 346 lone 9 99 - 9 - 664/3.0=1 HB3 ARG 103 - HA ARG 346 lone 6 99 - 6 - HB3 ARG 103 - HA ARG 46 lone 5 99 - 5 - HG LEU 122 - HA ARG 346 lone 5 97 - 5 - 677/3.6=1 HG LEU 122 - HA ARG 46 lone 5 97 - 5 - 677/3.6=1 HB3 PRO 112 - HA GLN 59 poor 5 47 - 10 - HB3 PRO 112 - HA GLN 359 lone 5 47 - 10 - HB3 PRO 112 - HA ARG 46 lone 4 90 - 4 - HB3 PRO 112 - HA ARG 346 lone 4 90 - 4 - HB2 ARG 74 - HA ARG 346 lone 3 100 - 3 - ~2668=1 HB2 ARG 74 - HA ARG 46 lone 3 100 - 3 - ~2668=1 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 HB2 LEU 65 - HA ARG 346 lone 3 78 - 3 - HB2 LEU 65 - HA ARG 46 lone 3 78 - 3 - HB3 GLU 113 - HA GLN 359 lone 2 56 - 4 - ~836=1 HB3 GLU 113 - HA GLN 59 lone 2 56 - 4 - ~836=1 HB2 LEU 93 - HA GLN 59 lone 2 56 - 3 - HB2 LEU 93 - HA GLN 359 lone 2 56 - 3 - HG LEU 118 - HA GLN 359 lone 1 53 - 3 - HB3 GLU 125 - HA GLN 359 lone 1 53 - 2 - 4073/3.0=1 HB3 GLU 125 - HA ARG 346 lone 1 97 - 1 - HB3 GLU 125 - HA GLN 59 lone 1 53 - 2 - 4073/2.9=1 HB3 GLU 125 - HA ARG 46 lone 1 97 - 1 - HG LEU 118 - HA GLN 59 lone 1 53 - 2 - HB3 GLN 101 - HA GLN 359 lone 1 33 - 3 - HB3 GLN 101 - HA GLN 59 lone 1 33 - 3 - HB3 GLU 113 - HA ARG 346 lone 1 99 - 1 - HB3 GLU 113 - HA ARG 46 lone 1 99 - 1 - HB3 GLU 81 - HA ARG 346 lone 1 92 - 1 - HB3 GLU 81 - HA ARG 46 lone 1 92 - 1 - QB ARG 46 - HA GLN 359 lone 1 58 - 1 - QB ARG 46 - HA GLN 59 lone 1 58 - 1 - HB2 LEU 65 - HA GLN 359 lone 0 39 - 1 - HB2 LEU 65 - HA GLN 59 lone 0 39 - 1 - HB3 GLN 101 - HA ARG 346 lone 0 68 - 1 - HB3 GLN 101 - HA ARG 46 lone 0 68 - 1 - HG LEU 122 - HA GLN 359 lone 0 53 - 1 - HG LEU 122 - HA GLN 59 lone 0 53 - 1 - HB3 GLU 81 - HA GLN 359 lone 0 48 - 1 - HB3 GLU 81 - HA GLN 59 lone 0 48 - 1 - HB3 ARG 103 - HA GLN 359 lone 0 55 - 0 - HB3 ARG 103 - HA GLN 59 lone 0 55 - 0 - HB2 ARG 74 - HA GLN 359 lone 0 58 - 0 - HB2 ARG 74 - HA GLN 59 lone 0 58 - 0 - HB2 ARG 124 - HA ARG 346 lone 0 65 - 0 - HB2 ARG 124 - HA ARG 46 lone 0 65 - 0 - HB2 ARG 124 - HA GLN 359 lone 0 31 - 0 - HB2 ARG 124 - HA GLN 59 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 73 100 - 74 - 1167=16, 56/2.5=13...(24) QG ARG 48 - HA ARG 346 lone 2 60 - 3 - 678/3.6=1 QG ARG 48 - HA ARG 46 lone 2 60 - 3 - 678/3.6=1 HG2 LYS 80 - HA ARG 46 lone 1 71 - 2 - HG2 LYS 80 - HA ARG 346 lone 1 71 - 2 - QG ARG 48 - HA GLN 359 lone 1 28 - 3 - ~2001=1, ~1992=1 QG ARG 48 - HA GLN 59 lone 1 28 - 3 - ~1992=1, ~2001=1 HB3 MET 83 - HA ARG 346 lone 1 89 - 1 - HB3 MET 83 - HA ARG 46 lone 1 89 - 1 - HG2 LYS 80 - HA GLN 359 lone 1 34 - 2 - HG2 LYS 80 - HA GLN 59 lone 1 34 - 2 - HB3 MET 83 - HA GLN 359 lone 1 46 - 1 - HB3 MET 83 - HA GLN 59 lone 1 46 - 1 - QG ARG 46 - HA GLN 359 lone 1 58 - 1 - QG ARG 46 - HA GLN 59 lone 1 58 - 1 - ?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): 2 out of 32 assignments used, quality = 0.98: * QD ARG 46 + HA ARG 46 OK 92 100 - 92 - 4.4=88, 1962/2.9=11...(6) QD ARG 46 + HA ARG 346 OK 73 100 - 73 - 2.1/52=17, 1170=13...(13) HB2 PHE 47 - HA ARG 346 OK 25 85 - 30 - 1971/3.6=8, ~662=6...(8) HB2 PHE 47 - HA ARG 46 OK 24 85 - 28 - 674/3.6=8, ~662=6...(7) QD ARG 103 - HA ARG 346 OK 10 97 - 11 - 1962/3.0=2, 1170=1, 1968/3.4=1 QD ARG 103 - HA ARG 46 lone 10 97 - 10 - 1962/2.9=1, 1170=1, 1968/3.3=1 HB2 PHE 50 - HA ARG 346 lone 10 100 - 10 - 2.4/83=2, 661/3.0=1, ~277=1 HB2 PHE 50 - HA ARG 46 lone 9 100 - 9 - 2.4/83=2, 661/2.9=1, ~277=1 HA LEU 73 - HA ARG 46 lone 4 85 - 5 - 661/2.9=1, ~668=1 HD2 ARG 108 - HA ARG 346 lone 4 89 - 5 - HA LEU 73 - HA ARG 346 lone 4 85 - 5 - 661/3.0=1 HD2 ARG 108 - HA ARG 46 lone 4 89 - 4 - HA LEU 73 - HA GLN 359 lone 4 43 - 9 - ~840=2, 2.9/2197=1...(4) HA LEU 73 - HA GLN 59 lone 4 43 - 9 - ~840=2, 2.9/2197=1...(4) HB2 PHE 50 - HA GLN 359 lone 3 57 - 5 - 2.4/83=2 HB2 PHE 50 - HA GLN 59 lone 3 57 - 5 - 2.4/83=2 HD3 PRO 97 - HA ARG 346 lone 2 87 - 2 - HD3 PRO 97 - HA ARG 46 lone 2 87 - 2 - HD2 ARG 70 - HA ARG 46 lone 2 68 - 2 - HD2 ARG 70 - HA ARG 346 lone 2 68 - 2 - HD3 PRO 97 - HA GLN 359 lone 2 44 - 3 - ~834=1 HD3 PRO 97 - HA GLN 59 lone 1 44 - 3 - ~834=1 HB2 PHE 47 - HA GLN 359 lone 1 43 - 2 - HB2 PHE 47 - HA GLN 59 lone 1 43 - 2 - QD ARG 46 - HA GLN 359 lone 1 58 - 1 - QD ARG 46 - HA GLN 59 lone 1 58 - 1 - QD ARG 103 - HA GLN 359 lone 0 53 - 1 - QD ARG 103 - HA GLN 59 lone 0 53 - 1 - HD2 ARG 108 - HA GLN 359 lone 0 46 - 1 - HD2 ARG 108 - HA GLN 59 lone 0 46 - 1 - HD2 ARG 70 - HA GLN 359 lone 0 33 - 1 - HD2 ARG 70 - HA GLN 59 lone 0 33 - 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 73 100 - 73 - 51=13, 52/2.1=12...(26) HA ILE 100 - HB3 ARG 403 poor 7 29 - 25 - 3548/2.9=2, 3551/3.1=2...(11) HA ILE 100 - HB3 ARG 103 poor 7 29 - 23 - 3548/3.0=2, 3549/3.0=2...(10) HA PHE 92 - QB ARG 346 lone 5 96 - 6 - HA PHE 92 - QB ARG 46 lone 5 96 - 6 - HA ARG 46 - HB3 ARG 403 lone 4 62 - 7 - 51=1 QA GLY 121 - QB ARG 346 lone 4 100 - 4 - QA GLY 121 - HB3 ARG 403 lone 4 61 - 7 - 2.5/1324=1 QA GLY 121 - QB ARG 46 lone 4 100 - 4 - HA ARG 46 - HB3 ARG 103 lone 4 62 - 6 - 51=1 HA PRO 112 - QB ARG 46 lone 4 100 - 4 - HA PRO 112 - QB ARG 346 lone 4 100 - 4 - QA GLY 121 - HB3 ARG 103 lone 4 61 - 6 - HA GLN 105 - HB3 ARG 403 lone 3 59 - 6 - 3601/5.0=3, ~1217=1 HA GLN 71 - HB3 ARG 403 lone 3 62 - 5 - ~276=1 HA GLN 71 - HB3 ARG 103 lone 3 62 - 5 - HA PHE 92 - HB3 ARG 403 lone 2 55 - 4 - 3231/5.0=1 HD2 PRO 75 - QB ARG 346 lone 2 85 - 2 - HD2 PRO 75 - QB ARG 46 lone 2 85 - 2 - HA PRO 112 - HB3 ARG 403 lone 2 62 - 2 - HA PRO 112 - HB3 ARG 103 lone 2 62 - 2 - HA GLN 105 - HB3 ARG 103 lone 1 59 - 3 - ~1217=1 HB3 SER 79 - QB ARG 346 lone 1 90 - 1 - HA GLN 105 - QB ARG 346 lone 1 99 - 1 - HB3 SER 79 - QB ARG 46 lone 1 90 - 1 - HA GLN 105 - QB ARG 46 lone 1 99 - 1 - HA GLN 91 - QB ARG 346 lone 1 97 - 1 - HA GLN 91 - QB ARG 46 lone 1 97 - 1 - HA PHE 92 - HB3 ARG 103 lone 1 55 - 2 - HA ILE 100 - QB ARG 346 lone 1 57 - 2 - HD2 PRO 75 - HB3 ARG 403 lone 1 46 - 2 - HA ILE 100 - QB ARG 46 lone 1 57 - 2 - HD2 PRO 75 - HB3 ARG 103 lone 1 46 - 2 - HA GLN 91 - HB3 ARG 403 lone 1 56 - 2 - HA GLN 71 - QB ARG 346 lone 1 100 - 1 - HA GLN 71 - QB ARG 46 lone 1 100 - 1 - HA GLN 91 - HB3 ARG 103 lone 1 56 - 2 - HB3 SER 111 - QB ARG 346 lone 1 95 - 1 - HB3 SER 111 - QB ARG 46 lone 1 95 - 1 - HA GLN 59 - QB ARG 346 lone 1 71 - 1 - HA GLN 59 - QB ARG 46 lone 1 71 - 1 - QA GLY 106 - HB3 ARG 403 lone 1 30 - 2 - HA GLN 82 - QB ARG 346 lone 1 63 - 1 - HA GLN 82 - QB ARG 46 lone 1 63 - 1 - HB3 SER 111 - HB3 ARG 403 lone 1 54 - 1 - HB3 SER 111 - HB3 ARG 103 lone 1 54 - 1 - QA GLY 127 - QB ARG 346 lone 0 95 - 1 - QA GLY 127 - QB ARG 46 lone 0 95 - 1 - QA GLY 106 - QB ARG 346 lone 0 60 - 1 - QA GLY 106 - HB3 ARG 103 lone 1 30 - 2 - QA GLY 106 - QB ARG 46 lone 0 60 - 1 - HA GLN 59 - HB3 ARG 403 lone 0 37 - 1 - HB3 SER 79 - HB3 ARG 403 lone 0 50 - 0 - HA GLN 59 - HB3 ARG 103 lone 0 37 - 1 - HB3 SER 79 - HB3 ARG 103 lone 0 50 - 0 - HA GLN 82 - HB3 ARG 403 lone 0 32 - 1 - HA GLN 82 - HB3 ARG 103 lone 0 32 - 1 - QA GLY 127 - HB3 ARG 403 lone 0 54 - 0 - QA GLY 127 - HB3 ARG 103 lone 0 54 - 0 - 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 70 100 - 70 - 1965=14, 1968/2.2=10...(28) QG ARG 46 - HB3 ARG 403 lone 5 62 - 7 - 1965=1 QG ARG 46 - HB3 ARG 103 lone 4 62 - 7 - 1965=1 QG ARG 48 - QB ARG 346 lone 1 60 - 2 - QG ARG 48 - QB ARG 46 lone 1 60 - 2 - HG2 LYS 80 - QB ARG 46 lone 1 71 - 1 - HG2 LYS 80 - QB ARG 346 lone 1 71 - 1 - HB3 MET 83 - QB ARG 346 lone 1 89 - 1 - HB3 MET 83 - QB ARG 46 lone 1 89 - 1 - HB3 MET 83 - HB3 ARG 403 lone 0 49 - 0 - HB3 MET 83 - HB3 ARG 103 lone 0 49 - 0 - HG2 LYS 80 - HB3 ARG 403 lone 0 37 - 0 - ?HB3 LEU 73 - QB ARG 346 lone 0 42 - 0 - ?HB3 LEU 73 - QB ARG 46 lone 0 42 - 0 - HG2 LYS 80 - HB3 ARG 103 lone 0 37 - 0 - QG ARG 48 - HB3 ARG 103 lone 0 30 - 0 - QG ARG 48 - HB3 ARG 403 lone 0 30 - 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 - 2.3=100 QD ARG 46 + QB ARG 346 OK 69 100 - 70 - 2.1/56=14, 1968/2.1=12...(20) QD ARG 103 + HB3 ARG 103 OK 57 57 - 99 - 3.4=99 QD ARG 103 - HB3 ARG 403 OK 20 57 - 37 - 449/1.8=5, 3552/3.0=5...(17) HB2 PHE 47 - QB ARG 346 OK 17 85 - 20 - 1971/4.0=4, ~662=3...(7) HB2 PHE 47 - QB ARG 46 OK 17 85 - 20 - 4.1/677=6, ~662=3...(6) QD ARG 103 - QB ARG 346 lone 9 97 - 9 - 1968/2.1=1 QD ARG 103 - QB ARG 46 lone 8 97 - 8 - 1968/2.1=1 HB2 PHE 50 - QB ARG 346 lone 8 100 - 8 - 2.4/277=1 HB2 PHE 50 - QB ARG 46 lone 8 100 - 8 - 2.4/277=1 QD ARG 46 - HB3 ARG 403 lone 5 62 - 8 - 449/1.8=1 QD ARG 46 - HB3 ARG 103 lone 5 62 - 8 - HA LEU 73 - HB3 ARG 403 lone 4 46 - 10 - 449/1.8=2, 3550/2.9=1 HA LEU 73 - HB3 ARG 103 lone 4 46 - 9 - 449/1.8=2 HA LEU 73 - QB ARG 46 lone 3 85 - 4 - HA LEU 73 - QB ARG 346 lone 3 85 - 4 - HD3 PRO 97 - HB3 ARG 403 lone 3 47 - 6 - HD3 PRO 97 - HB3 ARG 103 lone 3 47 - 6 - HD2 ARG 70 - HB3 ARG 403 lone 2 35 - 7 - 449/1.8=1 HD2 ARG 108 - QB ARG 346 lone 2 89 - 3 - HD2 ARG 70 - HB3 ARG 103 lone 2 35 - 7 - 449/1.8=1 HD2 ARG 108 - QB ARG 46 lone 2 89 - 2 - 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 - 3 - HD2 ARG 108 - HB3 ARG 103 lone 1 49 - 3 - HB2 PHE 50 - HB3 ARG 403 lone 1 61 - 2 - HB2 PHE 50 - HB3 ARG 103 lone 1 61 - 2 - HD2 ARG 70 - QB ARG 46 lone 1 68 - 1 - HD2 ARG 70 - QB ARG 346 lone 1 68 - 1 - HB2 PHE 47 - HB3 ARG 403 lone 1 46 - 2 - HB2 PHE 47 - HB3 ARG 103 lone 1 46 - 2 - Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 2 out of 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 94 100 - 94 - 2.4/1973=19, 61=18...(25) QD ARG 46 - HA PHE 47 OK 31 85 - 36 - ~677=12, 5.3/658=10...(8) QD ARG 46 - HA PHE 347 OK 22 85 - 27 - 5.3/658=10, ~677=6...(8) HD2 ARG 108 - HA PHE 347 OK 22 100 - 22 - 3655/3.6=7, 3657/5.6=5...(6) HD2 ARG 108 - HA PHE 47 OK 21 100 - 21 - 3655/3.6=7, 3657/5.6=5...(6) HB2 PHE 50 - HA PHE 347 OK 18 93 - 19 - 2013/1975=2, 742/3.6=2...(10) HB2 PHE 50 - HA PHE 47 OK 18 93 - 19 - 2013/1975=2, 742/3.6=2...(10) QD ARG 103 - HA PHE 347 lone 2 60 - 3 - QD ARG 103 - HA PHE 47 lone 2 60 - 3 - 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 90 100 - 90 - 2.4/1973=18, 64=15...(26) HD3 ARG 66 - HA PHE 347 OK 24 100 - 24 - 2.5/1974=7, 298/3.7=3...(9) HD3 ARG 66 - HA PHE 47 OK 23 100 - 24 - 2.5/1974=7, 298/3.7=3...(9) HB3 PHE 92 - HA PHE 347 OK 12 90 - 13 - 675/2.9=2, 64=2...(6) HB3 PHE 92 - HA PHE 47 OK 12 90 - 13 - 675/2.9=2, 64=2...(5) HD2 ARG 78 - HA PHE 347 poor 10 63 - 15 - ~1976=5, ~676=3...(6) HD2 ARG 78 - HA PHE 47 poor 10 63 - 15 - ~1976=5, ~676=3...(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 - 1973/2.4=18, 2.9/674=15...(25) HA VAL 77 - HB2 PHE 347 OK 16 100 - 16 - 3.2/1734=3, 64/1.8=2...(5) HA VAL 77 - HB2 PHE 47 OK 16 100 - 16 - 3.2/1734=3, 64/1.8=2...(5) 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 HA SER 79 - HB2 PHE 347 lone 4 90 - 4 - HA SER 79 - HB2 PHE 47 lone 4 90 - 4 - HA3 GLY 57 - HB2 PHE 347 lone 4 99 - 4 - HA3 GLY 57 - HB2 PHE 47 lone 4 99 - 4 - HB2 SER 79 - HB2 PHE 347 lone 3 90 - 4 - HB2 SER 79 - HB2 PHE 47 lone 3 90 - 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 92 100 - 92 - 2.4/1972=18, 1969/2.4=17...(24) HD3 ARG 66 - HB2 PHE 347 OK 30 100 - 30 - ~307=8, ~1974=4...(10) HD3 ARG 66 - HB2 PHE 47 OK 30 100 - 30 - ~307=8, 298/2.4=4...(10) HD2 ARG 78 - HB2 PHE 347 OK 12 63 - 19 - 1.8/1976=9, ~299=3...(6) HD2 ARG 78 - HB2 PHE 47 OK 12 63 - 19 - 1.8/1976=9, ~299=3...(6) HB3 PHE 92 - HB2 PHE 347 OK 11 90 - 13 - 308/4.4=2, 298/2.4=2...(5) HB3 PHE 92 - HB2 PHE 47 OK 11 90 - 12 - 308/4.4=2, 298/2.4=2...(5) 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 89 100 - 89 - 1973/2.4=17, 60=15...(26) HA VAL 77 - HB3 PHE 347 OK 14 100 - 13 - 61/1.8=2, ~1734=2...(5) HA VAL 77 - HB3 PHE 47 OK 13 100 - 13 - 61/1.8=2, ~1734=2...(4) HA PHE 47 - HB3 PHE 392 poor 9 67 - 14 - 60=2, 2.9/675=2...(5) HA PHE 47 - HB3 PHE 92 poor 9 67 - 13 - 60=2, 2.9/675=2...(5) HA VAL 77 - HB3 PHE 392 poor 7 66 - 10 - 2771/4.4=4, ~3231=2...(4) HA VAL 77 - HB3 PHE 92 poor 7 66 - 10 - 2771/4.4=4, ~3231=2...(4) HA SER 79 - HB3 PHE 347 lone 4 90 - 4 - HA SER 79 - HB3 PHE 47 lone 4 90 - 4 - HA3 GLY 57 - HB3 PHE 347 lone 3 99 - 3 - HA3 GLY 57 - HB3 PHE 47 lone 3 99 - 3 - HB2 SER 79 - HB3 PHE 347 lone 3 90 - 3 - HB2 SER 79 - HB3 PHE 47 lone 3 90 - 3 - HA PRO 126 - HB3 PHE 347 lone 3 99 - 3 - HA3 GLY 57 - HB3 PHE 392 lone 3 65 - 5 - ~399=2 HA PRO 126 - HB3 PHE 47 lone 3 99 - 3 - HA SER 79 - HB3 PHE 392 lone 3 54 - 5 - 2843/3.0=1, ~325=1 HA SER 79 - HB3 PHE 92 lone 3 54 - 5 - 2843/3.0=1, ~325=1 HA3 GLY 57 - HB3 PHE 92 lone 3 65 - 4 - ~399=2 HB2 SER 79 - HB3 PHE 392 lone 2 54 - 4 - HB2 SER 79 - HB3 PHE 92 lone 2 54 - 4 - 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 84 100 - 84 - 1972/2.4=13, 2.4/1969=13...(22) HD2 ARG 108 - HB3 PHE 347 OK 16 100 - 16 - 3657/4.4=4, 3655/4.7=4...(6) HD2 ARG 108 - HB3 PHE 47 OK 16 100 - 16 - 3655/4.2=4, 3657/4.4=4...(6) QD ARG 46 - HB3 PHE 47 OK 11 85 - 13 - 5.3/662=5, 59/3.0=2...(4) HB2 PHE 50 - HB3 PHE 347 OK 11 93 - 12 - 297/2.4=2, ~273=1...(5) HB2 PHE 50 - HB3 PHE 47 OK 11 93 - 12 - 297/2.4=2, ~273=1...(5) QD ARG 46 - HB3 PHE 347 OK 11 85 - 13 - 5.3/662=5, 59/3.0=1...(4) HB2 PHE 50 - HB3 PHE 392 poor 7 57 - 12 - ~3240=8, 2021/2.4=1 HB2 PHE 50 - HB3 PHE 92 poor 7 57 - 12 - ~3240=8, 2021/2.5=1 HB2 PHE 47 - HB3 PHE 392 lone 7 67 - 10 - 2.4/298=2, 4.4/308=1...(5) HB2 PHE 47 - HB3 PHE 92 lone 7 67 - 10 - 2.4/298=2, 4.4/308=1...(5) QD ARG 46 - HB3 PHE 392 lone 2 50 - 4 - 5.3/662=1 QD ARG 46 - HB3 PHE 92 lone 2 50 - 4 - 5.3/662=1 HD2 ARG 108 - HB3 PHE 392 lone 2 66 - 3 - HD2 ARG 108 - HB3 PHE 92 lone 2 66 - 3 - QD ARG 103 - HB3 PHE 347 lone 1 60 - 2 - QD ARG 103 - HB3 PHE 47 lone 1 60 - 2 - QD ARG 103 - HB3 PHE 392 lone 1 33 - 2 - 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...(16) HB2 PHE 92 - HA CYS 349 OK 12 81 - 15 - ~2002=3, ~2003=3, ~757=2...(7) HB2 PHE 92 - HA CYS 49 OK 12 81 - 15 - ~2002=3, ~2003=3, ~757=2...(7) HB3 PHE 92 - HA CYS 349 poor 8 57 - 14 - ~2002=3, ~2003=3, ~757=2...(7) HB3 PHE 92 - HA CYS 49 poor 8 57 - 14 - ~2002=3, ~2003=3, ~757=2...(7) HD2 ARG 78 - HA CYS 349 lone 5 87 - 6 - 760/2.9=1, ~2837=1 HD2 ARG 78 - HA CYS 49 lone 5 87 - 6 - 760/3.0=1 HD2 ARG 66 - HA CYS 349 lone 3 99 - 3 - HD2 ARG 66 - HA CYS 49 lone 3 99 - 3 - HE2 LYS 80 - HA CYS 349 lone 2 100 - 2 - HE2 LYS 80 - HA CYS 49 lone 2 100 - 2 - 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 58 100 - 58 - 73=13, 1.8/70=12...(14) HB3 HIS 51 - HA CYS 349 OK 14 98 - 14 - 5.3/254=5, 2038/4.7=3...(5) HB3 HIS 51 - HA CYS 49 OK 10 98 - 11 - 5.3/254=5, 774/3.6=2, 72/3.0=1 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 63 100 - 63 - 73/1.8=14, 3.0/760=10...(16) HA PRO 38 - HB2 CYS 349 lone 3 99 - 3 - HA PRO 38 - HB2 CYS 49 lone 3 99 - 2 - 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, 69/3.0=7...(10) HB3 HIS 51 - HB2 CYS 349 lone 7 98 - 8 - 5.3/256=3, 69/3.0=2, 774/4.7=1 HB3 HIS 51 - HB2 CYS 49 lone 7 98 - 7 - 5.3/256=2, 69/3.0=1, 774/4.4=1 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 - 69 - 69=16, 70/1.8=15...(14) 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 84 100 - 84 - 772/3.0=13, 79=13...(24) HA LEU 73 - HA PHE 350 poor 10 73 - 13 - ~778=2, ~2013=2, ~2009=2 HA LEU 73 - HA PHE 50 poor 9 73 - 13 - ~778=2, ~2013=2, ~2009=2 HB2 PHE 47 - HA PHE 350 lone 7 93 - 7 - 273/3.7=1, 83/3.0=1 HB2 PHE 47 - HA PHE 50 lone 7 93 - 7 - 273/3.7=1, 83/3.0=1 HB2 PHE 50 - HA GLU 399 lone 6 86 - 6 - 79=1 HB2 PHE 50 - HA GLU 99 lone 6 86 - 6 - 79=1 HD3 PRO 97 - HA GLU 399 lone 5 58 - 8 - ~465=2, 240/3.6=2, ~1191=1 QD ARG 46 - HA PHE 350 lone 4 100 - 4 - QD ARG 46 - HA PHE 50 lone 4 100 - 4 - QD ARG 103 - HA GLU 399 lone 4 74 - 5 - 1963/3.6=3 QD ARG 103 - HA GLU 99 lone 3 74 - 5 - 1963/3.6=3 HD3 PRO 97 - HA GLU 99 lone 3 58 - 6 - 240/3.6=2, ~465=1 HD2 ARG 108 - HA PHE 50 lone 3 96 - 3 - HD2 ARG 108 - HA PHE 350 lone 3 96 - 3 - HD2 ARG 108 - HA GLU 399 lone 3 78 - 4 - 3657/3.6=3 HD2 ARG 108 - HA GLU 99 lone 3 78 - 3 - 3657/3.6=3 HD3 PRO 97 - HA PHE 350 lone 2 76 - 3 - HD3 PRO 97 - HA PHE 50 lone 2 76 - 3 - QD ARG 103 - HA PHE 350 lone 2 92 - 2 - QD ARG 103 - HA PHE 50 lone 2 92 - 2 - HA LEU 73 - HA GLU 399 lone 1 56 - 2 - 1853/3.6=1 HA LEU 73 - HA GLU 99 lone 1 56 - 2 - 1853/3.6=1 QD ARG 46 - HA GLU 399 lone 1 84 - 1 - QD ARG 46 - HA GLU 99 lone 1 84 - 1 - 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 87 100 - 87 - 82=14, 775/3.0=14...(24) HD3 ARG 44 - HA PHE 350 OK 26 99 - 27 - 81/3.0=4, 3.0/2035=3...(13) HD3 ARG 44 - HA PHE 50 OK 26 99 - 26 - 81/3.0=4, 3.0/2035=3...(13) HB3 PHE 50 - HA GLU 399 lone 7 86 - 7 - 82=1 HB3 PHE 50 - HA GLU 99 lone 6 86 - 7 - 82=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 PHE 50 lone 2 95 - 3 - HB2 CYS 69 - HA PHE 350 lone 2 95 - 3 - HB2 CYS 69 - HA GLU 399 lone 1 77 - 2 - HB2 CYS 69 - HA GLU 99 lone 1 77 - 2 - HD3 ARG 44 - HA GLU 399 lone 1 84 - 1 - HD3 ARG 44 - HA GLU 99 lone 1 84 - 1 - HB3 ASP 37 - HA PHE 350 lone 1 71 - 1 - HB3 ASP 37 - HA PHE 50 lone 1 71 - 1 - HG2 MET 83 - HA GLU 399 lone 1 67 - 1 - HG2 MET 83 - HA GLU 99 lone 1 67 - 1 - HB3 ASP 37 - HA GLU 399 lone 0 54 - 1 - HB3 ASP 37 - HA GLU 99 lone 0 54 - 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 - 77=15, 3.0/772=14...(24) HA GLN 64 - HB2 PHE 350 OK 13 81 - 16 - ~275=3, 81/2.4=2, ~80=2...(7) HA GLN 64 - HB2 PHE 50 OK 13 81 - 16 - ~275=3, 81/2.4=2, ~80=2...(7) HD2 PRO 112 - HB2 PHE 350 OK 13 99 - 13 - 81/2.4=2, ~277=2...(4) HD2 PRO 112 - HB2 PHE 50 OK 13 99 - 13 - 81/2.4=2, ~277=2...(4) HA ALA 102 - HB2 PHE 350 OK 10 98 - 11 - 2.1/1797=2, 81/2.4=2...(5) HA ALA 102 - HB2 PHE 50 OK 10 98 - 10 - 2.1/1797=2, 81/2.4=2...(5) HA GLU 99 - HB2 PHE 350 lone 7 97 - 7 - 77=1, 82/1.8=1 HA GLU 99 - HB2 PHE 50 lone 7 97 - 7 - 77=1, 82/1.8=1 HA ARG 74 - HB2 PHE 350 lone 5 98 - 5 - HA ARG 74 - HB2 PHE 50 lone 5 98 - 5 - HA PRO 98 - HB2 PHE 350 lone 2 83 - 2 - HA PRO 98 - HB2 PHE 50 lone 2 83 - 2 - 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 80 100 - 80 - 83=17, 274/2.4=11...(22) HD3 ARG 44 - HB2 PHE 350 OK 25 99 - 25 - 3.0/2014=3, ~2011=2...(14) HD3 ARG 44 - HB2 PHE 50 OK 24 99 - 24 - 3.0/2014=3, ~2011=2...(13) HG2 MET 83 - HB2 PHE 350 lone 3 85 - 4 - HG2 MET 83 - HB2 PHE 50 lone 3 85 - 4 - HB2 CYS 69 - HB2 PHE 50 lone 2 95 - 3 - HB2 CYS 69 - HB2 PHE 350 lone 2 95 - 2 - 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=16, 3.0/775=14...(24) HA GLN 64 - HB3 PHE 350 OK 14 81 - 17 - ~275=3, 81/2.4=3, ~80=2...(7) HA GLN 64 - HB3 PHE 50 OK 13 81 - 17 - ~275=3, 81/2.4=2, ~80=2...(7) HD2 PRO 112 - HB3 PHE 350 OK 13 99 - 13 - 81/2.4=2, ~277=2...(4) HD2 PRO 112 - HB3 PHE 50 OK 13 99 - 13 - 81/2.4=2, ~277=2...(4) HA ALA 102 - HB3 PHE 350 OK 11 98 - 11 - 81/2.4=2, 79/1.8=1...(5) HA ALA 102 - HB3 PHE 50 OK 10 98 - 10 - 81/2.4=2, 79/1.8=1...(5) HA GLU 99 - HB3 PHE 350 lone 8 97 - 8 - 78=1 HA GLU 99 - HB3 PHE 50 lone 8 97 - 8 - 78=1 HA ARG 74 - HB3 PHE 350 lone 5 98 - 5 - HA ARG 74 - HB3 PHE 50 lone 5 98 - 5 - HA PRO 98 - HB3 PHE 350 lone 2 83 - 2 - HA PRO 98 - HB3 PHE 50 lone 2 83 - 2 - 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 79 100 - 79 - 81=16, 2.4/274=11...(22) HA LEU 73 - HB3 PHE 350 poor 10 73 - 13 - 2.9/2009=3, ~2013=2, ~279=2 HA LEU 73 - HB3 PHE 50 poor 9 73 - 12 - 2.9/2009=3, ~2013=2, ~279=2 HB2 PHE 47 - HB3 PHE 350 lone 8 93 - 8 - 273/2.4=1 HB2 PHE 47 - HB3 PHE 50 lone 8 93 - 8 - 273/2.4=1 QD ARG 46 - HB3 PHE 350 lone 5 100 - 5 - QD ARG 46 - HB3 PHE 50 lone 5 100 - 5 - HD2 ARG 108 - HB3 PHE 350 lone 3 96 - 3 - HD2 ARG 108 - HB3 PHE 50 lone 3 96 - 3 - HD3 PRO 97 - HB3 PHE 350 lone 2 76 - 3 - HD3 PRO 97 - HB3 PHE 50 lone 2 76 - 3 - QD ARG 103 - HB3 PHE 350 lone 2 92 - 2 - QD ARG 103 - HB3 PHE 50 lone 1 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 92 100 - 92 - 782/3.0=20, 87=20...(18) HE3 LYS 80 - HA HIS 351 lone 2 76 - 3 - HE3 LYS 80 - HA HIS 51 lone 2 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 67 100 - 67 - 2039/1.8=15, 3.0/782=11...(16) 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 70 100 - 70 - 2.1/2069=11, 2066/3.0=10...(21) HD3 ARG 78 - HA TYR 352 lone 7 96 - 8 - 791/3.0=2 HD3 ARG 78 - HA TYR 52 lone 7 96 - 7 - 791/3.0=2 QB TYR 52 - HA GLN 364 lone 5 71 - 7 - QB TYR 52 - HA GLN 64 lone 5 71 - 7 - QB TYR 52 - HA GLU 114 lone 4 69 - 6 - QB TYR 52 - HA GLU 414 lone 4 69 - 6 - HB2 ASP 120 - HA TYR 352 lone 3 83 - 3 - HB2 ASP 120 - HA TYR 52 lone 3 83 - 3 - HB3 TRP 72 - HA TYR 352 lone 2 81 - 2 - HB3 TRP 72 - HA TYR 52 lone 2 81 - 2 - HB2 ASP 120 - HA GLU 114 lone 1 50 - 3 - 8154/4.8=1 HB2 ASP 37 - HA TYR 352 lone 1 99 - 1 - HB2 ASP 37 - HA TYR 52 lone 1 99 - 1 - HB2 ASP 120 - HA GLN 64 lone 1 51 - 2 - HB2 ASP 120 - HA GLN 364 lone 1 51 - 2 - HB2 ASP 120 - HA GLU 414 lone 1 50 - 2 - HD3 ARG 78 - HA GLN 64 lone 1 63 - 1 - HD3 ARG 78 - HA GLN 364 lone 1 63 - 1 - HD3 ARG 78 - HA GLU 114 lone 1 61 - 1 - HD3 ARG 78 - HA GLU 414 lone 1 61 - 1 - HB2 ASP 37 - HA GLN 364 lone 1 67 - 1 - HB2 ASP 37 - HA GLN 64 lone 1 67 - 1 - HB2 ASP 37 - HA GLU 114 lone 0 65 - 0 - HB2 ASP 37 - HA GLU 414 lone 0 65 - 0 - HB3 TRP 72 - HA GLU 114 lone 0 48 - 0 - HB3 TRP 72 - HA GLU 414 lone 0 48 - 0 - HB3 TRP 72 - HA GLN 64 lone 0 50 - 0 - HB3 TRP 72 - HA GLN 364 lone 0 50 - 0 - 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 77 100 - 77 - 90=16, 2069/2.1=13...(22) HD2 PRO 58 + QB TYR 352 OK 48 97 - 49 - ~2161=9, 41/2.1=8...(18) HD2 PRO 58 + QB TYR 52 OK 47 97 - 49 - ~2161=9, 41/2.1=8...(18) HA GLN 64 - QB TYR 52 lone 7 85 - 9 - 90=1 HA GLN 64 - QB TYR 352 lone 7 85 - 9 - 90=1 HA GLU 114 - QB TYR 52 lone 7 93 - 7 - 2069/2.1=1, 2068/3.9=1 HA GLU 114 - QB TYR 352 lone 7 93 - 7 - 2069/2.1=1, 2068/3.9=1 HA ALA 63 - QB TYR 352 lone 6 100 - 6 - ~63=1 HA ALA 63 - QB TYR 52 lone 6 100 - 6 - ~63=1 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 57 100 - 58 - 1.8/1473=8, 1472=8...(22) QB ARG 70 - HA GLU 53 lone 10 100 - 10 - 3.2/2593=1, 2.5/2596=1...(4) QB ARG 70 - HA GLU 353 lone 10 100 - 10 - 3.2/2593=1, 2.5/2596=1...(4) HB2 GLU 53 - HA ALA 417 lone 8 99 - 8 - 1.8/1473=1, 1472=1, 2.5/95=1 HB2 GLU 53 - HA ALA 117 lone 8 99 - 8 - 1.8/1473=1, 1472=1, 2.5/95=1 QB GLN 82 - HA ALA 417 lone 4 67 - 6 - ~3904=2, 3.2/3903=2, ~1060=1 QB ARG 70 - HA ALA 417 lone 4 98 - 4 - QB ARG 70 - HA ALA 117 lone 4 98 - 4 - QB GLN 82 - HA ALA 117 lone 4 67 - 6 - ~3904=2, 3.2/3903=2, ~1060=1 HB3 PRO 98 - HA ALA 417 lone 1 89 - 2 - HB3 PRO 98 - HA ALA 117 lone 1 89 - 2 - HG LEU 93 - HA ALA 117 lone 1 72 - 2 - HG LEU 93 - HA ALA 417 lone 1 72 - 2 - HB3 PRO 98 - HA GLU 353 lone 1 92 - 1 - HB3 PRO 98 - HA GLU 53 lone 1 92 - 1 - QG PRO 75 - HA GLU 353 lone 1 95 - 1 - HB2 PRO 109 - HA GLU 353 lone 1 89 - 1 - QG PRO 75 - HA GLU 53 lone 1 95 - 1 - HB3 PRO 126 - HA GLU 353 lone 1 99 - 1 - HB2 PRO 109 - HA GLU 53 lone 1 89 - 1 - HB3 PRO 126 - HA GLU 53 lone 1 99 - 1 - HG LEU 93 - HA GLU 353 lone 1 76 - 1 - HG LEU 93 - HA GLU 53 lone 1 76 - 1 - QB GLU 76 - HA ALA 417 lone 1 85 - 1 - QB GLU 76 - HA ALA 117 lone 1 85 - 1 - QG PRO 75 - HA ALA 417 lone 1 91 - 1 - QG PRO 75 - HA ALA 117 lone 1 91 - 1 - QB ARG 123 - HA GLU 353 lone 1 100 - 1 - QB ARG 123 - HA GLU 53 lone 1 100 - 1 - QB ARG 123 - HA ALA 417 lone 1 99 - 1 - QB GLN 82 - HA GLU 53 lone 1 71 - 1 - QB GLN 82 - HA GLU 353 lone 1 71 - 1 - QB GLU 76 - HA GLU 353 lone 1 89 - 1 - QB GLU 76 - HA GLU 53 lone 1 89 - 1 - QB ARG 123 - HA ALA 117 lone 1 99 - 1 - HB VAL 104 - HA GLU 353 lone 1 99 - 1 - HB VAL 104 - HA GLU 53 lone 1 99 - 1 - HB VAL 104 - HA ALA 117 lone 1 96 - 1 - HB VAL 104 - HA ALA 417 lone 1 96 - 1 - HB2 PRO 109 - HA ALA 417 lone 1 85 - 1 - HB3 GLN 101 - HA ALA 417 lone 1 72 - 1 - HB2 PRO 109 - HA ALA 117 lone 1 85 - 1 - HB2 LEU 65 - HA ALA 417 lone 1 62 - 1 - HB2 LEU 65 - HA ALA 117 lone 1 62 - 1 - HB3 GLN 101 - HA ALA 117 lone 1 72 - 1 - HB3 PRO 126 - HA ALA 417 lone 1 96 - 1 - HB3 PRO 126 - HA ALA 117 lone 0 96 - 1 - HB2 ARG 103 - HA GLU 53 lone 1 78 - 1 - HB2 ARG 103 - HA GLU 353 lone 1 78 - 1 - HB2 LEU 65 - HA GLU 353 lone 0 65 - 1 - HB2 LEU 65 - HA GLU 53 lone 0 65 - 1 - HB2 ARG 103 - HA ALA 117 lone 0 75 - 1 - HB2 ARG 103 - HA ALA 417 lone 0 75 - 1 - HB3 GLN 101 - HA GLU 353 lone 0 76 - 0 - HB3 GLN 101 - HA GLU 53 lone 0 76 - 0 - 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 - 3.4=100 QG GLU 53 + HA GLU 353 OK 60 100 - 61 - 96=10, 801/3.0=8...(24) QG GLU 53 - HA ALA 417 lone 9 98 - 9 - 96=1, 2.5/1473=1, 2.5/94=1 QG GLU 53 - HA ALA 117 lone 9 98 - 9 - 96=1, 2.5/1473=1, 2.5/94=1 HB2 GLU 60 - HA ALA 417 lone 4 67 - 7 - HB3 GLN 64 - HA GLU 353 lone 4 97 - 4 - HB3 GLN 64 - HA GLU 53 lone 4 97 - 4 - HB2 GLU 60 - HA ALA 117 lone 4 67 - 6 - HB2 LEU 118 - HA ALA 117 lone 4 54 - 8 - 1303/3.6=3, 1292/2.9=2...(4) HB3 GLN 64 - HA ALA 417 lone 4 95 - 4 - HB3 GLN 64 - HA ALA 117 lone 4 95 - 4 - QB GLU 67 - HA ALA 417 lone 4 57 - 6 - HB2 GLU 60 - HA GLU 353 lone 3 71 - 5 - QB GLU 67 - HA ALA 117 lone 3 57 - 6 - HB2 GLU 60 - HA GLU 53 lone 3 71 - 5 - HB2 LEU 118 - HA ALA 417 lone 3 54 - 6 - 1303/3.6=2, 1292/3.0=1, ~1293=1 HB2 LEU 68 - HA ALA 417 lone 3 93 - 3 - HB2 LEU 68 - HA ALA 117 lone 3 93 - 3 - QB GLU 85 - HA ALA 417 lone 3 60 - 4 - 3.4/3903=1 QB GLU 85 - HA ALA 117 lone 2 60 - 4 - 3.4/3903=1 HB2 LEU 68 - HA GLU 53 lone 2 96 - 2 - HB2 LEU 68 - HA GLU 353 lone 2 96 - 2 - HG3 MET 83 - HA ALA 417 lone 2 99 - 2 - HG3 MET 83 - HA ALA 117 lone 2 99 - 2 - HG3 MET 83 - HA GLU 353 lone 2 100 - 2 - HG3 MET 83 - HA GLU 53 lone 2 100 - 2 - QB GLN 71 - HA ALA 117 lone 1 95 - 1 - QB GLN 71 - HA ALA 417 lone 1 95 - 1 - QG GLU 90 - HA ALA 417 lone 1 94 - 1 - QG GLU 90 - HA ALA 117 lone 1 94 - 1 - QB GLN 71 - HA GLU 353 lone 1 97 - 1 - QB GLN 71 - HA GLU 53 lone 1 97 - 1 - QB GLU 67 - HA GLU 53 lone 1 60 - 1 - QB GLU 67 - HA GLU 353 lone 1 60 - 1 - QG GLU 90 - HA GLU 353 lone 1 97 - 1 - QG GLU 90 - HA GLU 53 lone 1 97 - 1 - HB2 LEU 118 - HA GLU 353 lone 1 57 - 1 - HB2 LEU 118 - HA GLU 53 lone 1 57 - 1 - QB GLU 85 - HA GLU 53 lone 1 63 - 1 - QB GLU 85 - HA GLU 353 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 = 0.96: * HA GLU 53 + QG GLU 53 OK 91 100 - 91 - 3.4=87, 3.0/801=10...(6) HA GLU 53 + QG GLU 353 OK 54 100 - 54 - 95=9, 3.0/801=7...(24) HA THR 56 - QG GLU 353 OK 43 83 - 52 - 3.2/2078=8, 3.0/814=7...(20) HA THR 56 - QG GLU 53 OK 43 83 - 52 - 3.2/2078=8, 3.0/814=6...(20) HA2 GLY 57 - QG GLU 353 poor 8 71 - 12 - 3.0/823=4, 3.7/2084=2...(5) HA2 GLY 57 - QG GLU 53 poor 8 71 - 12 - 3.0/823=3, 3.7/2084=2...(5) HA ALA 117 - QG GLU 353 lone 7 99 - 7 - 95=1 HA ALA 117 - QG GLU 53 lone 7 99 - 7 - 95=1 HA GLU 60 - QG GLU 353 lone 5 97 - 5 - 8132/4.5=1 HA GLU 60 - QG GLU 53 lone 4 97 - 4 - 8132/4.5=1 HA GLU 67 - QG GLU 53 lone 2 81 - 2 - HA GLU 67 - QG GLU 353 lone 2 81 - 2 - HA3 GLY 39 - QG GLU 353 lone 1 78 - 1 - HA3 GLY 39 - QG GLU 53 lone 1 78 - 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 30 100 - 30 - 1.8/2076=7, 3.8/801=3...(13) 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 - HG LEU 93 - QG GLU 353 lone 1 76 - 1 - HB3 PRO 98 - QG GLU 53 lone 1 92 - 1 - HG LEU 93 - QG GLU 53 lone 1 76 - 1 - HB3 PRO 126 - QG GLU 353 lone 1 99 - 1 - HB3 PRO 126 - QG GLU 53 lone 1 99 - 1 - HB2 LEU 65 - QG GLU 353 lone 1 65 - 1 - HB2 LEU 65 - QG GLU 53 lone 1 65 - 1 - QG PRO 75 - QG GLU 353 lone 1 95 - 1 - QG PRO 75 - QG GLU 53 lone 1 95 - 1 - HB2 PRO 109 - QG GLU 353 lone 1 89 - 1 - HB2 PRO 109 - QG GLU 53 lone 1 89 - 1 - QB ARG 123 - QG GLU 353 lone 0 100 - 0 - QB ARG 123 - QG GLU 53 lone 0 100 - 0 - HB VAL 104 - QG GLU 353 lone 0 99 - 0 - HB VAL 104 - QG GLU 53 lone 0 99 - 0 - QB GLU 76 - QG GLU 353 lone 0 89 - 0 - QB GLU 76 - QG GLU 53 lone 0 89 - 0 - HB2 ARG 103 - QG GLU 353 lone 0 78 - 0 - HB2 ARG 103 - QG GLU 53 lone 0 78 - 0 - QB GLN 82 - QG GLU 53 lone 0 71 - 0 - QB GLN 82 - QG GLU 353 lone 0 71 - 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): 1 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 33 100 - 34 - 102=7, 2.1/101=4...(17) HB3 PRO 97 - HA GLU 354 OK 10 89 - 12 - 2.3/101=1, 808/3.6=1 HB3 PRO 97 - HA GLU 54 OK 10 89 - 12 - 2.3/101=1, 808/3.6=1 HB3 GLU 60 - HA GLU 354 lone 6 95 - 7 - HB3 GLU 60 - HA GLU 54 lone 6 95 - 7 - HB2 GLU 81 - HA GLU 54 lone 3 100 - 3 - HB2 GLU 81 - HA GLU 354 lone 3 100 - 3 - HB3 PRO 98 - HA GLU 354 lone 2 60 - 3 - HB3 PRO 98 - HA GLU 54 lone 2 60 - 3 - HB2 GLU 113 - HA GLU 354 lone 1 100 - 1 - HB2 GLU 113 - HA GLU 54 lone 1 100 - 1 - QG PRO 38 - HA GLU 54 lone 1 63 - 1 - QG PRO 38 - HA GLU 354 lone 1 63 - 1 - HB2 PRO 109 - HA GLU 354 lone 1 65 - 1 - HB2 PRO 109 - HA GLU 54 lone 1 65 - 1 - HG LEU 68 - HA GLU 54 lone 1 78 - 1 - HG LEU 68 - HA GLU 354 lone 1 78 - 1 - HB2 ARG 103 - HA GLU 354 lone 1 78 - 1 - HB2 ARG 103 - HA GLU 54 lone 1 78 - 1 - QB GLN 82 - HA GLU 54 lone 1 85 - 1 - QB GLN 82 - HA GLU 354 lone 1 85 - 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 54 lone 0 65 - 1 - QB GLU 76 - HA GLU 354 lone 0 65 - 1 - QB GLU 99 - HA GLU 354 lone 0 63 - 1 - QB GLU 99 - HA GLU 54 lone 0 63 - 1 - Peak 101 from c13no.peaks (2.26, 3.83, 59.07 ppm; 3.17 A): 6 out of 24 assignments used, quality = 0.94: * QG GLU 54 + HA GLU 54 OK 83 100 - 83 - 3.4=80, 2192/2.9=7...(5) QG GLU 54 + HA GLU 354 OK 32 100 - 32 - 2.1/100=6, 2188=5...(14) HG2 PRO 58 + HA GLU 354 OK 21 100 - 21 - 2177/2.9=3, ~2167=2...(7) HG2 PRO 58 + HA GLU 54 OK 21 100 - 21 - 2177/2.9=3, ~2167=2...(7) HG2 PRO 97 + HA GLU 354 OK 12 83 - 14 - 2.3/100=2, 809/3.6=1...(5) HG2 PRO 97 + HA GLU 54 OK 12 83 - 14 - 2.3/100=2, 809/3.6=1...(5) 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 - 2.1/1758=1, 3968/3.6=1 HB VAL 119 - HA GLU 54 lone 6 99 - 6 - 2.1/1758=1, 3968/3.6=1 HG3 GLU 114 - HA GLU 354 lone 3 99 - 3 - HG3 GLU 114 - HA GLU 54 lone 3 99 - 3 - HB2 PRO 38 - HA GLU 54 lone 3 100 - 3 - HB2 PRO 38 - HA GLU 354 lone 3 100 - 3 - HB2 GLN 64 - HA GLU 54 lone 1 85 - 2 - HB2 GLN 64 - HA GLU 354 lone 1 85 - 2 - HG3 GLU 67 - HA GLU 54 lone 1 97 - 1 - HG3 GLU 67 - HA GLU 354 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 354 lone 1 100 - 1 - HG3 GLU 85 - HA GLU 54 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): 1 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 39 100 - 40 - 100=9, 101/2.1=5...(19) HD3 PRO 58 - QB GLU 54 OK 18 90 - 20 - 2.3/104=2, ~2167=2...(8) HD3 PRO 58 - QB GLU 354 OK 18 90 - 20 - 2.3/104=2, ~2167=2...(8) HD2 PRO 97 - QB GLU 354 OK 12 95 - 13 - 2.3/104=1, 2188/2.1=1 HD2 PRO 97 - QB GLU 54 OK 12 95 - 13 - 2.3/104=1, 2188/2.1=1 HD2 PRO 40 - QB GLU 354 lone 5 93 - 6 - HD3 PRO 98 - QB GLU 354 lone 5 100 - 5 - 600/4.0=1 HD3 PRO 98 - QB GLU 54 lone 5 100 - 5 - 600/4.0=1 HD2 PRO 40 - QB GLU 54 lone 5 93 - 6 - HA GLU 81 - QB GLU 54 lone 3 100 - 3 - HA GLU 81 - QB GLU 354 lone 3 100 - 3 - HA ARG 48 - QB GLU 354 lone 1 100 - 1 - HA ARG 48 - QB GLU 54 lone 1 100 - 1 - HA2 GLY 110 - QB GLU 354 lone 1 96 - 1 - HA2 GLY 110 - QB GLU 54 lone 1 96 - 1 - HD2 PRO 126 - QB GLU 54 lone 1 98 - 1 - HD2 PRO 126 - QB GLU 354 lone 1 98 - 1 - HD3 PRO 112 - QB GLU 54 lone 1 71 - 1 - HD3 PRO 112 - QB GLU 354 lone 1 71 - 1 - QA GLY 128 - QB GLU 354 lone 0 99 - 0 - QA GLY 128 - QB GLU 54 lone 0 99 - 0 - 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 21 100 - 22 - 2189=5, 101/2.5=3...(9) HG2 PRO 58 - QB GLU 54 OK 11 100 - 11 - 101/2.5=2, 2.3/102=1...(4) HG2 PRO 58 - QB GLU 354 OK 11 100 - 11 - 101/2.5=2, 2.3/102=1...(4) HG2 PRO 97 - QB GLU 354 lone 6 83 - 8 - HG2 PRO 97 - QB GLU 54 lone 6 83 - 8 - HG2 PRO 40 - QB GLU 354 lone 3 100 - 3 - HG2 PRO 40 - QB GLU 54 lone 3 100 - 3 - HB VAL 119 - QB GLU 354 lone 3 99 - 3 - HB VAL 119 - QB GLU 54 lone 3 99 - 3 - HG3 GLU 114 - QB GLU 354 lone 2 99 - 2 - HG3 GLU 114 - QB GLU 54 lone 2 99 - 2 - HB2 PRO 38 - QB GLU 54 lone 1 100 - 1 - HB2 PRO 38 - QB GLU 354 lone 1 100 - 1 - HB2 GLN 64 - QB GLU 54 lone 1 85 - 1 - HB2 GLN 64 - QB GLU 354 lone 1 85 - 1 - HG3 GLU 67 - QB GLU 54 lone 1 97 - 1 - HG3 GLU 67 - QB GLU 354 lone 1 97 - 1 - HB2 LEU 89 - QB GLU 354 lone 1 100 - 1 - HB2 LEU 89 - QB GLU 54 lone 1 100 - 1 - HG3 GLU 85 - QB GLU 354 lone 0 100 - 0 - HG3 GLU 85 - QB GLU 54 lone 0 100 - 0 - HG3 GLU 76 - QB GLU 54 lone 0 83 - 0 - HG3 GLU 76 - QB GLU 354 lone 0 83 - 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): 1 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 35 100 - 35 - 107=7, 811/3.0=6...(12) QB ALA 102 - HA ALA 355 lone 1 95 - 1 - QB ALA 102 - HA ALA 55 lone 1 95 - 1 - 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 - 0 - QB ALA 115 - HA ALA 55 lone 0 63 - 0 - 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 32 100 - 32 - 106=9, 3.0/811=5...(10) HA THR 56 - QB ALA 55 OK 29 68 - 42 - 4.6=18, 3.0/817=9...(11) HB THR 56 - QB ALA 55 OK 25 97 - 26 - 4.1/817=6, 3.0/2106=5...(7) HB THR 56 - QB ALA 355 OK 22 97 - 23 - 3.0/2106=4, 4.1/817=3...(7) HA THR 56 - QB ALA 355 OK 19 68 - 29 - 3.0/817=5, 3.6/826=4...(11) HA3 GLY 110 - QB ALA 55 lone 1 100 - 1 - HA3 GLY 110 - QB ALA 355 lone 1 100 - 1 - 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 = 0.84: * HB THR 56 + HA THR 56 OK 64 100 - 64 - 3.0=50, 2.1/111=11...(10) HB THR 56 + HA THR 356 OK 27 100 - 28 - 112=7, 2.1/111=5...(9) HA ALA 55 + HA THR 56 OK 24 97 - 25 - 2.1/2106=5, 155/3.0=4...(10) HA ALA 55 + HA THR 356 OK 21 97 - 22 - 2.1/2106=3, 2125/3.0=3...(11) HA ALA 61 - HA THR 56 lone 3 68 - 5 - HA ALA 61 - HA THR 356 lone 3 68 - 5 - ~1768=1 HA LEU 122 - HA THR 56 lone 1 83 - 2 - HA LEU 122 - HA THR 356 lone 1 83 - 2 - HA3 GLY 110 - HA THR 56 lone 1 97 - 1 - HA3 GLY 110 - HA THR 356 lone 1 97 - 1 - HB2 SER 111 - HA THR 56 lone 0 85 - 0 - HB2 SER 111 - HA THR 356 lone 0 85 - 0 - HA ARG 108 - HA THR 56 lone 0 71 - 0 - HA ARG 108 - HA THR 356 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=17...(9) QG2 THR 56 + HA THR 356 OK 44 100 - 44 - 704=9, 2.1/110=7...(15) ?HB3 LEU 73 - HA THR 356 lone 5 90 - 6 - 818/3.0=1, 827/3.6=1, 114/3.0=1 ?HB3 LEU 73 - HA THR 56 lone 5 90 - 6 - 818/3.0=1, 827/3.6=1, 114/3.0=1 HG3 GLN 91 - HA THR 356 lone 4 100 - 4 - 1.8/2110=1 HG3 GLN 91 - HA THR 56 lone 4 100 - 4 - 1.8/2110=1 HB2 LEU 73 - HA THR 356 lone 2 68 - 3 - HB2 LEU 73 - HA THR 56 lone 2 68 - 2 - Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.59 A): 6 out of 10 assignments used, quality = 0.92: * HA THR 56 + HB THR 56 OK 75 100 - 75 - 3.0=63, 111/2.1=13...(10) HA THR 56 + HB THR 356 OK 33 100 - 33 - 110=9, 111/2.1=6...(13) HA GLU 53 + HB THR 356 OK 21 83 - 25 - 3.0/2101=3, 704/2.1=3...(11) HA GLU 53 + HB THR 56 OK 21 83 - 25 - 3.0/2101=3, 704/2.1=3...(11) HA ALA 55 + HB THR 56 OK 13 68 - 20 - 3.6/2119=5, 2.1/8150=3...(6) HA ALA 55 + HB THR 356 OK 12 68 - 17 - 2.1/8150=3, 2114/2.1=3...(7) HA ALA 117 - HB THR 356 lone 1 96 - 1 - HA ALA 117 - HB THR 56 lone 1 96 - 1 - HA3 GLY 110 - HB THR 56 lone 1 65 - 1 - HA3 GLY 110 - HB THR 356 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 38 100 - 38 - 1763=8, 111/3.0=6...(12) ?HB3 LEU 73 - HB THR 356 lone 5 90 - 5 - 111/3.0=1, 818/4.0=1 ?HB3 LEU 73 - HB THR 56 lone 4 90 - 5 - 111/3.0=1, 818/4.1=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 - 3 - 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 88 100 - 88 - 119=17, 1.8/123=14...(37) HB2 PRO 98 - HA PRO 358 OK 33 99 - 33 - ~2137=6, 124/2.3=4...(16) HB2 PRO 98 - HA PRO 58 OK 32 99 - 33 - ~2137=6, 124/2.3=4...(16) HG2 GLU 114 - HA PRO 358 OK 20 100 - 20 - 1444/3.6=4, 124/2.3=2...(9) HG2 GLU 114 - HA PRO 58 OK 19 100 - 19 - 1444/3.6=3, 124/2.3=2...(9) QG GLN 105 - HA PRO 358 OK 12 99 - 12 - ~1229=2, 124/2.3=1 QG GLN 105 - HA PRO 58 OK 11 99 - 11 - ~1229=2, 124/2.3=1 HG2 GLU 67 - HA PRO 358 OK 11 85 - 13 - ~8261=2, ~2449=1, ~138=1...(5) HG2 GLU 67 - HA PRO 58 OK 11 85 - 13 - ~8261=2, ~2449=1, ~138=1 HG2 GLU 85 - HA PRO 358 lone 10 100 - 9 - ~334=2, 1390/3.6=1, ~8261=1 HG2 GLU 85 - HA PRO 58 lone 9 100 - 9 - ~334=2, 1390/3.6=1, ~8261=1 HG2 GLU 60 - HA PRO 358 lone 8 95 - 9 - ~8256=2 HG2 GLN 101 - HA PRO 358 lone 8 85 - 10 - 4109/3.6=1, ~4087=1 HG2 GLU 60 - HA PRO 58 lone 8 95 - 9 - ~8256=2 HG2 GLN 101 - HA PRO 58 lone 8 85 - 9 - HG2 GLU 76 - HA PRO 358 lone 4 99 - 4 - HG2 GLU 76 - HA PRO 58 lone 4 99 - 4 - HG2 GLU 81 - HA PRO 358 lone 2 73 - 2 - HG2 GLU 81 - HA PRO 58 lone 2 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 88 100 - 88 - 123=17, 1.8/119=14...(39) HB2 GLU 125 - HA PRO 358 OK 21 90 - 24 - 1.8/4066=3, 3.6/604=3...(12) HB2 GLU 125 - HA PRO 58 OK 21 90 - 23 - 1.8/4066=3, 3.6/604=3...(12) HG3 PRO 98 - HA PRO 358 OK 18 65 - 27 - 1.8/118=3, 2.3/4083=3...(13) HG3 PRO 98 - HA PRO 58 OK 17 65 - 27 - 1.8/118=3, 2.3/4083=3...(13) QG PRO 126 - HA PRO 358 OK 14 99 - 14 - 2.2/4082=3, 2.2/4083=3...(4) QG PRO 126 - HA PRO 58 OK 14 99 - 14 - 2.2/4082=3, 2.2/4083=3...(4) HG3 PRO 97 - HA PRO 358 OK 12 71 - 17 - 2.3/979=2, ~3379=2...(12) HG3 PRO 97 - HA PRO 58 OK 12 71 - 17 - 2.3/979=2, ~3379=2...(12) HB2 PRO 112 - HA PRO 358 OK 10 76 - 13 - ~2137=2, ~3759=2, 121/2.3=1 HB2 PRO 112 - HA PRO 58 OK 10 76 - 13 - ~2137=2, ~3759=2, 121/2.3=1 HB2 GLN 101 - HA PRO 358 poor 10 87 - 11 - ~8256=1, 4074/3.6=1 HB3 PRO 38 - HA PRO 358 lone 10 100 - 10 - HB2 GLN 101 - HA PRO 58 poor 10 87 - 11 - ~8256=1, 4074/3.6=1 HB3 PRO 38 - HA PRO 58 lone 10 100 - 9 - HG3 GLN 101 - HA PRO 358 poor 8 78 - 10 - ~8256=2, 4087/2.3=1 HG3 GLN 101 - HA PRO 58 lone 8 78 - 10 - ~8256=2, 4087/2.3=1 QB GLN 105 - HA PRO 358 lone 7 83 - 8 - 463/2.3=1, 2.1/116=1 QB GLN 105 - HA PRO 58 lone 7 83 - 8 - 463/2.3=1, 2.1/116=1 QG PRO 38 - HA PRO 358 lone 5 60 - 8 - ~8252=1 QG PRO 38 - HA PRO 58 lone 5 60 - 8 - QB GLU 99 - HA PRO 358 lone 2 60 - 3 - QB GLU 99 - HA PRO 58 lone 2 60 - 3 - QB PRO 75 - HA PRO 358 lone 1 93 - 2 - QB PRO 75 - HA PRO 58 lone 1 93 - 2 - HB2 GLU 41 - HA PRO 358 lone 1 76 - 1 - HB2 GLU 41 - HA PRO 58 lone 1 76 - 1 - 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 87 100 - 88 - 2.3/123=15, 2.3/119=15...(23) HG2 PRO 98 - HA PRO 358 OK 32 99 - 33 - 996/3.6=4, ~8252=4...(14) HG2 PRO 98 - HA PRO 58 OK 32 99 - 32 - 996/3.6=4, ~8252=4...(14) HB VAL 77 - HA PRO 358 lone 5 100 - 5 - 996/3.6=1, 4.5/298=1 HB VAL 77 - HA PRO 58 lone 5 100 - 5 - 996/3.6=1, 4.5/298=1 HG3 GLU 113 - HA PRO 358 lone 5 60 - 8 - 836/3.6=3 HG3 GLU 113 - HA PRO 58 lone 5 60 - 8 - 836/3.6=3 HG3 GLU 81 - HA PRO 358 lone 2 71 - 3 - HG3 GLU 81 - HA PRO 58 lone 2 71 - 3 - HB2 MET 83 - HA PRO 358 lone 2 71 - 2 - HB2 MET 83 - HA PRO 58 lone 2 71 - 2 - HG3 GLU 41 - HA PRO 358 lone 1 100 - 1 - HG3 GLU 41 - HA PRO 58 lone 1 100 - 1 - 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 84 100 - 84 - 123/1.8=13, 2159/2.3=10...(36) HA GLU 125 - HB2 PRO 358 OK 21 81 - 26 - 123/1.8=4, 2159/2.3=3...(13) HA GLU 125 - HB2 PRO 58 OK 21 81 - 26 - 123/1.8=4, 2159/2.3=3...(12) HA ARG 78 - HB2 PRO 358 lone 8 78 - 9 - 3.0/1023=2, 123/1.8=1 HA ARG 78 - HB2 PRO 58 lone 7 78 - 9 - 3.0/1023=2, 123/1.8=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 79 100 - 79 - 124=11, 123/2.3=8...(45) HG3 PRO 98 - HB2 PRO 358 OK 17 65 - 27 - 3.8/2137=4, 2.3/411=2...(10) HG3 PRO 98 - HB2 PRO 58 OK 17 65 - 27 - 3.8/2137=4, 2.3/411=2...(10) HB2 GLU 125 - HB2 PRO 358 OK 14 90 - 15 - 3.0/119=2, 1457/2.3=2...(5) HB2 GLU 125 - HB2 PRO 58 OK 13 90 - 15 - 3.0/119=2, 1457/2.3=2...(5) HG3 PRO 97 - HB2 PRO 358 OK 12 71 - 16 - 2.3/2134=1, ~3379=1, ~3387=1 QG PRO 126 - HB2 PRO 358 OK 11 99 - 11 - 1066/3.0=1, ~4082=1, ~4083=1 HG3 PRO 97 - HB2 PRO 58 OK 11 71 - 16 - 2.3/2134=1, ~3379=1, ~3387=1 QG PRO 126 - HB2 PRO 58 OK 11 99 - 11 - 1066/3.0=1, ~4082=1, ~4083=1 HB2 PRO 112 - HB2 PRO 358 poor 9 76 - 12 - 3.0/2137=2 HB2 PRO 112 - HB2 PRO 58 poor 9 76 - 12 - 3.0/2137=2 QB GLN 105 - HB2 PRO 358 lone 8 83 - 10 - 463=1, 2.5/460=1 HB3 PRO 38 - HB2 PRO 358 lone 8 100 - 8 - QB GLN 105 - HB2 PRO 58 lone 8 83 - 10 - 463=1 HB3 PRO 38 - HB2 PRO 58 lone 8 100 - 8 - HB2 GLN 101 - HB2 PRO 358 lone 8 87 - 9 - HG3 GLN 101 - HB2 PRO 358 lone 8 78 - 10 - ~8256=1, 4087=1 HB2 GLN 101 - HB2 PRO 58 lone 7 87 - 9 - HG3 GLN 101 - HB2 PRO 58 lone 7 78 - 9 - ~8256=1, 4087=1 QG PRO 38 - HB2 PRO 358 lone 4 60 - 7 - QG PRO 38 - HB2 PRO 58 lone 4 60 - 7 - QB GLU 99 - HB2 PRO 358 lone 2 60 - 3 - QB GLU 99 - HB2 PRO 58 lone 2 60 - 3 - QB PRO 75 - HB2 PRO 358 lone 1 93 - 1 - QB PRO 75 - HB2 PRO 58 lone 1 93 - 1 - 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 80 100 - 80 - 2.3/124=8, 2159/2.3=8...(41) HB VAL 119 - HB2 PRO 358 OK 41 98 - 42 - 2.1/2133=7, 2.1/2131=6...(16) HB VAL 119 - HB2 PRO 58 OK 41 98 - 42 - 2.1/2133=7, 2.1/2131=6...(16) HG3 GLU 114 - HB2 PRO 358 OK 24 98 - 24 - 2.5/512=3, 3877=3...(12) HG3 GLU 114 - HB2 PRO 58 OK 23 98 - 24 - 2.5/512=3, 3877=3...(12) HG2 PRO 97 - HB2 PRO 358 OK 15 76 - 20 - 3387/1.8=1, 3408/3.0=1...(7) QG GLU 54 - HB2 PRO 358 OK 15 100 - 15 - 3877=2, 1446/3.0=1...(8) HG2 PRO 97 - HB2 PRO 58 OK 15 76 - 19 - 3387/1.8=1, 3408/3.0=1...(7) QG GLU 54 - HB2 PRO 58 OK 15 100 - 15 - 3877=2, 1446/3.0=1...(8) HG3 GLU 67 - HB2 PRO 358 OK 14 99 - 14 - ~8256=2, 2.5/138=2...(4) HG3 GLU 67 - HB2 PRO 58 OK 14 99 - 14 - ~8256=2, 2.5/138=2...(4) HG3 GLU 85 - HB2 PRO 358 OK 12 100 - 12 - 2.5/334=2, 4.2/326=2...(4) HG3 GLU 85 - HB2 PRO 58 OK 12 100 - 12 - 2.5/334=2, 4.2/326=2...(4) HG2 PRO 40 - HB2 PRO 358 OK 11 99 - 11 - HG2 PRO 40 - HB2 PRO 58 OK 11 99 - 11 - HB2 PRO 38 - HB2 PRO 358 lone 9 99 - 9 - HB2 PRO 38 - HB2 PRO 58 lone 9 99 - 9 - HB2 LEU 89 - HB2 PRO 358 lone 7 100 - 7 - HB2 LEU 89 - HB2 PRO 58 lone 7 100 - 7 - HB2 GLN 64 - HB2 PRO 358 lone 4 78 - 5 - HB2 GLN 64 - HB2 PRO 58 lone 4 78 - 5 - HG3 GLU 76 - HB2 PRO 358 lone 2 76 - 3 - HG3 GLU 76 - HB2 PRO 58 lone 2 76 - 3 - 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 82 100 - 82 - 119/1.8=13, 2159/2.3=9...(35) HA GLU 125 - HB3 PRO 358 OK 22 81 - 27 - 119/1.8=3, 2159/2.3=3...(13) HA GLU 125 - HB3 PRO 58 OK 22 81 - 27 - 119/1.8=3, 2159/2.3=3...(13) HA ARG 78 - HB3 PRO 358 lone 6 78 - 8 - 119/1.8=1, ~1023=1 HA ARG 78 - HB3 PRO 58 lone 6 78 - 8 - 119/1.8=1, ~1023=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 77 100 - 77 - 121=10, 2.3/123=8...(44) HB2 PRO 98 - HB3 PRO 358 OK 28 99 - 28 - ~2137=4, 3.0/8252=2...(12) HB2 PRO 98 - HB3 PRO 58 OK 28 99 - 28 - ~2137=4, 3.0/8252=2...(12) HG2 GLU 114 - HB3 PRO 358 OK 18 100 - 18 - 1444/3.0=3, 3878/2.3=2...(7) HG2 GLU 114 - HB3 PRO 58 OK 18 100 - 18 - 1444/3.0=2, 3878/2.3=2...(7) QG GLN 105 - HB3 PRO 358 lone 9 99 - 9 - 2.3/1229=1 QG GLN 105 - HB3 PRO 58 lone 9 99 - 9 - 2.3/1229=1 HG2 GLU 67 - HB3 PRO 358 lone 8 85 - 10 - 1360/2.3=1 HG2 GLU 67 - HB3 PRO 58 lone 8 85 - 10 - 1360/2.3=1 HG2 GLU 85 - HB3 PRO 358 lone 8 100 - 8 - ~334=1 HG2 GLU 85 - HB3 PRO 58 lone 7 100 - 7 - ~334=1 HG2 GLN 101 - HB3 PRO 358 lone 7 85 - 8 - HG2 GLN 101 - HB3 PRO 58 lone 7 85 - 8 - HG2 GLU 60 - HB3 PRO 358 lone 4 95 - 5 - 1.8/8256=2 HG2 GLU 60 - HB3 PRO 58 lone 4 95 - 4 - 1.8/8256=2 HG2 GLU 76 - HB3 PRO 358 lone 2 99 - 2 - HG2 GLU 76 - HB3 PRO 58 lone 2 99 - 2 - HG2 GLU 81 - HB3 PRO 358 lone 1 73 - 2 - HG2 GLU 81 - HB3 PRO 58 lone 1 73 - 2 - 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 70 100 - 70 - 2.3/124=6, 2159/2.3=6...(40) HB VAL 119 - HB3 PRO 358 OK 31 98 - 32 - 2.1/2139=6, 2.1/2140=5...(14) HB VAL 119 - HB3 PRO 58 OK 31 98 - 32 - 2.1/2139=6, 2.1/2140=4...(14) HG3 GLU 114 - HB3 PRO 358 OK 16 98 - 16 - 3877/1.8=2, 1.8/124=2...(8) HG3 GLU 114 - HB3 PRO 58 OK 16 98 - 16 - 3877/1.8=2, 1.8/124=2...(7) HG2 PRO 97 - HB3 PRO 358 OK 13 76 - 17 - 2.3/3379=1, 3387=1...(5) HG2 PRO 97 - HB3 PRO 58 OK 13 76 - 17 - 2.3/3379=1, 3387=1...(5) QG GLU 54 - HB3 PRO 358 OK 10 100 - 10 - 3877/1.8=1, 2188/3.0=1 QG GLU 54 - HB3 PRO 58 OK 10 100 - 10 - 3877/1.8=1, 2188/3.0=1 HG3 GLU 67 - HB3 PRO 358 lone 9 99 - 9 - 1.8/8256=2, 2449/1.8=1 HG3 GLU 67 - HB3 PRO 58 lone 9 99 - 9 - 1.8/8256=2, 2449/1.8=1 HG2 PRO 40 - HB3 PRO 358 lone 8 99 - 8 - HG2 PRO 40 - HB3 PRO 58 lone 8 99 - 8 - HB2 PRO 38 - HB3 PRO 358 lone 7 99 - 7 - HB2 PRO 38 - HB3 PRO 58 lone 7 99 - 7 - HG3 GLU 85 - HB3 PRO 358 lone 7 100 - 7 - ~334=1 HG3 GLU 85 - HB3 PRO 58 lone 7 100 - 7 - ~334=1 HB2 LEU 89 - HB3 PRO 358 lone 6 100 - 6 - HB2 LEU 89 - HB3 PRO 58 lone 6 100 - 6 - HB2 GLN 64 - HB3 PRO 358 lone 2 78 - 3 - HB2 GLN 64 - HB3 PRO 58 lone 2 78 - 3 - HG3 GLU 76 - HB3 PRO 358 lone 1 76 - 2 - HG3 GLU 76 - HB3 PRO 58 lone 1 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 62 100 - 62 - 130=12, 2.5/129=8...(24) HB2 PRO 112 - HA GLN 59 OK 12 96 - 12 - HB2 PRO 112 - HA GLN 359 OK 12 96 - 12 - HB2 GLU 60 - HA GLN 59 poor 10 90 - 11 - 2250/3.6=6, 837/2.9=1, ~831=1 HB2 GLU 60 - HA GLN 359 poor 9 90 - 11 - 2250/3.6=3, 4.0/2210=3...(4) QB GLN 105 - HA GLN 359 lone 7 92 - 8 - 461=1 QB GLN 105 - HA GLN 59 lone 7 92 - 7 - QB GLU 114 - HA GLN 59 lone 6 100 - 6 - 3860/2.9=1 QB GLU 114 - HA GLN 359 lone 6 100 - 6 - 3860/3.0=1 HB2 LEU 118 - HA GLN 359 lone 6 97 - 6 - HB2 LEU 118 - HA GLN 59 lone 4 97 - 5 - QB GLU 67 - HA GLN 359 lone 4 96 - 4 - QB GLU 67 - HA GLN 59 lone 4 96 - 4 - QB GLU 85 - HA GLN 59 lone 3 95 - 3 - HG3 PRO 97 - HA GLN 359 lone 3 97 - 3 - QB GLU 85 - HA GLN 359 lone 3 95 - 3 - HG2 PRO 109 - HA GLN 359 lone 3 100 - 3 - HG2 PRO 109 - HA GLN 59 lone 3 100 - 3 - HG3 PRO 98 - HA GLN 359 lone 2 99 - 3 - HG3 PRO 97 - HA GLN 59 lone 2 97 - 3 - HG3 PRO 98 - HA GLN 59 lone 2 99 - 2 - QG GLU 90 - HA GLN 359 lone 2 57 - 4 - 4.4/2216=1 QG GLU 90 - HA GLN 59 lone 2 57 - 4 - 4.4/2216=1 HG3 PRO 40 - HA GLN 359 lone 2 100 - 2 - HG3 PRO 40 - HA GLN 59 lone 2 100 - 2 - HB2 PRO 112 - HA ARG 46 lone 2 52 - 3 - HB2 PRO 112 - HA ARG 346 lone 2 52 - 3 - QB GLN 59 - HA ARG 46 lone 1 58 - 1 - QB GLN 59 - HA ARG 346 lone 1 58 - 1 - QB PRO 75 - HA GLN 359 lone 1 81 - 1 - QB PRO 75 - HA GLN 59 lone 1 81 - 1 - HB2 LEU 118 - HA ARG 46 lone 1 53 - 1 - HB2 LEU 118 - HA ARG 346 lone 1 53 - 1 - HG3 PRO 97 - HA ARG 346 lone 1 53 - 1 - HG3 PRO 97 - HA ARG 46 lone 1 53 - 1 - QB GLN 105 - HA ARG 346 lone 0 48 - 1 - QB GLN 105 - HA ARG 46 lone 0 48 - 1 - HB3 PRO 38 - HA GLN 359 lone 0 57 - 1 - HB3 PRO 38 - HA GLN 59 lone 0 57 - 1 - QB GLU 85 - HA ARG 46 lone 0 50 - 1 - QB GLU 85 - HA ARG 346 lone 0 50 - 1 - HG3 PRO 40 - HA ARG 46 lone 0 58 - 0 - HG3 PRO 40 - HA ARG 346 lone 0 58 - 0 - HG2 PRO 109 - HA ARG 46 lone 0 57 - 0 - HG2 PRO 109 - HA ARG 346 lone 0 57 - 0 - HB2 GLU 60 - HA ARG 46 lone 0 47 - 0 - HB2 GLU 60 - HA ARG 346 lone 0 47 - 0 - QB GLU 114 - HA ARG 46 lone 0 57 - 0 - QB GLU 114 - HA ARG 346 lone 0 57 - 0 - QB PRO 75 - HA ARG 46 lone 0 40 - 0 - QB PRO 75 - HA ARG 346 lone 0 40 - 0 - QB GLU 67 - HA ARG 46 lone 0 52 - 0 - QB GLU 67 - HA ARG 346 lone 0 52 - 0 - HG3 PRO 98 - HA ARG 346 lone 0 55 - 0 - HG3 PRO 98 - HA ARG 46 lone 0 55 - 0 - QG GLU 90 - HA ARG 346 lone 0 27 - 0 - QG GLU 90 - HA ARG 46 lone 0 27 - 0 - HB3 PRO 38 - HA ARG 346 lone 0 27 - 0 - HB3 PRO 38 - HA ARG 46 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 = 0.99: * HG2 GLN 59 + HA GLN 59 OK 98 100 - 98 - 3.8=95, 1.8/1316=17...(9) HG2 GLN 59 + HA GLN 359 OK 66 100 - 66 - 132/2.5=13, 1.8/1316=12...(17) HG3 GLN 64 - HA GLN 59 lone 6 83 - 7 - 3628/5.5=1, 835/2.9=1, 132/2.5=1 HG3 GLN 64 - HA GLN 359 lone 6 83 - 7 - 3628/5.7=1, 835/3.0=1, 132/2.5=1 HB3 CYS 69 - HA GLN 359 lone 4 99 - 4 - HB3 CYS 69 - HA GLN 59 lone 4 99 - 4 - HG2 GLN 59 - HA ARG 46 lone 1 58 - 2 - HG2 GLN 59 - HA ARG 346 lone 1 58 - 2 - HG3 GLN 64 - HA ARG 46 lone 1 41 - 1 - HG3 GLN 64 - HA ARG 346 lone 1 41 - 1 - HB3 CYS 69 - HA ARG 46 lone 0 56 - 0 - HB3 CYS 69 - HA ARG 346 lone 0 56 - 0 - 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 61 100 - 61 - 128=10, 129/2.5=8...(24) HA ALA 115 - QB GLN 359 OK 11 85 - 13 - 3.6/2211=3, 2.1/1685=1, ~839=1 HA ALA 115 - QB GLN 59 OK 10 85 - 12 - 3.6/2211=2, 2.1/1685=1, ~839=1 HA GLN 105 - QB GLN 359 poor 10 87 - 11 - 3.0/2212=2, 459=2 HA GLN 105 - QB GLN 59 poor 9 87 - 10 - 3.0/2212=1, 459=1 HA PRO 112 - QB GLN 59 lone 7 73 - 10 - HA PRO 112 - QB GLN 359 lone 7 73 - 10 - HA LEU 89 - QB GLN 359 lone 7 83 - 8 - HA LEU 89 - QB GLN 59 lone 6 83 - 7 - HA GLN 91 - QB GLN 359 lone 5 93 - 6 - HA GLN 91 - QB GLN 59 lone 5 93 - 6 - 1860/3.9=1 QA GLY 106 - QB GLN 359 lone 4 100 - 4 - QA GLY 106 - QB GLN 59 lone 4 100 - 4 - HA GLN 82 - QB GLN 59 lone 3 100 - 3 - HA GLN 82 - QB GLN 359 lone 3 100 - 3 - QA GLY 127 - QB GLN 359 lone 2 96 - 2 - QA GLY 127 - QB GLN 59 lone 2 96 - 2 - QA GLY 121 - QB GLN 359 lone 1 81 - 1 - QA GLY 121 - QB GLN 59 lone 1 81 - 1 - HA GLN 71 - QB GLN 59 lone 1 76 - 1 - HA GLN 71 - QB GLN 359 lone 1 76 - 1 - HA ARG 46 - QB GLN 59 lone 1 71 - 1 - HA ARG 46 - QB GLN 359 lone 1 71 - 1 - QD PRO 38 - QB GLN 359 lone 0 63 - 1 - QD PRO 38 - QB GLN 59 lone 0 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 61 100 - 61 - 2201=13, 1.8/2200=11...(22) HG3 GLN 64 - QB GLN 359 lone 5 83 - 6 - 3628/3.9=2 HG3 GLN 64 - QB GLN 59 lone 5 83 - 6 - 3628/3.9=2 HB3 CYS 69 - QB GLN 359 lone 3 99 - 3 - HB3 CYS 69 - QB GLN 59 lone 3 99 - 3 - 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 92 100 - 92 - 3.0=88, 138/4.2=7...(14) QB GLU 67 + HA GLU 67 OK 90 90 - 100 - 2.5=100 HB2 GLU 60 - HA GLU 360 OK 33 100 - 34 - 1.8/1323=5, 136=4...(13) QB GLU 67 - HA GLU 367 OK 33 90 - 37 - 951/2.9=5, 136=4...(18) QB GLN 59 - HA GLU 60 OK 18 90 - 20 - 2212/3.0=8, ~2220=3...(5) QB GLN 59 - HA GLU 360 OK 16 90 - 18 - 2212/3.0=4, 4.0/830=2...(9) QB GLU 67 - HA GLU 360 lone 9 100 - 9 - 136=1 QB GLU 67 - HA GLU 60 lone 9 100 - 9 - 136=1 QB GLN 71 - HA GLU 67 poor 8 79 - 11 - 3.2/2481=3, ~2253=1, ~2482=1 HB2 GLU 60 - HA GLU 367 lone 7 91 - 8 - HB2 GLU 60 - HA GLU 67 lone 7 91 - 8 - QB GLN 71 - HA GLU 367 lone 7 79 - 8 - 3.2/2481=2, 2450/3.7=1 HB3 GLN 64 - HA GLU 367 lone 6 79 - 8 - HB3 GLN 64 - HA GLU 67 lone 6 79 - 7 - HB3 GLN 64 - HA GLU 360 lone 5 92 - 5 - 3.6/2247=1 HB3 GLN 64 - HA GLU 60 lone 4 92 - 5 - 3.6/2247=1 QB GLU 114 - HA GLU 360 lone 3 96 - 3 - QB GLU 114 - HA GLU 60 lone 3 96 - 3 - QB GLN 59 - HA GLU 367 lone 3 78 - 4 - QB GLN 59 - HA GLU 67 lone 3 78 - 4 - HG3 PRO 40 - HA GLU 360 lone 2 92 - 3 - QB GLU 114 - HA GLU 67 lone 2 84 - 3 - HB2 LEU 118 - HA GLU 367 lone 2 90 - 3 - QB GLN 71 - HA GLU 360 lone 2 92 - 3 - QB GLU 114 - HA GLU 367 lone 2 84 - 3 - HG3 PRO 40 - HA GLU 60 lone 2 92 - 3 - QB GLN 71 - HA GLU 60 lone 2 92 - 3 - QB GLU 85 - HA GLU 67 lone 2 91 - 3 - QB GLU 85 - HA GLU 367 lone 2 91 - 3 - QG GLU 53 - HA GLU 360 lone 2 65 - 4 - HB2 LEU 118 - HA GLU 67 lone 2 90 - 3 - QG GLU 53 - HA GLU 60 lone 2 65 - 4 - HG3 PRO 40 - HA GLU 367 lone 2 79 - 3 - HG3 PRO 40 - HA GLU 67 lone 2 79 - 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 60 lone 2 100 - 2 - QB GLU 85 - HA GLU 360 lone 1 100 - 1 - QG GLU 90 - HA GLU 67 lone 1 81 - 2 - QG GLU 90 - HA GLU 367 lone 1 81 - 2 - HB2 PRO 112 - HA GLU 60 lone 1 63 - 2 - HG3 PRO 98 - HA GLU 367 lone 1 61 - 2 - HB2 PRO 112 - HA GLU 360 lone 1 63 - 2 - HG3 PRO 98 - HA GLU 67 lone 1 61 - 2 - HB2 LEU 118 - HA GLU 360 lone 1 100 - 1 - HB2 LEU 118 - HA GLU 60 lone 1 100 - 1 - HG2 PRO 109 - HA GLU 360 lone 1 83 - 1 - HG2 PRO 109 - HA GLU 60 lone 1 83 - 1 - HB2 PRO 112 - HA GLU 367 lone 1 52 - 1 - HB2 PRO 112 - HA GLU 67 lone 1 52 - 1 - QG GLU 53 - HA GLU 67 lone 1 54 - 1 - QG GLU 53 - HA GLU 367 lone 1 54 - 1 - HG3 PRO 97 - HA GLU 367 lone 1 57 - 1 - HG3 PRO 97 - HA GLU 67 lone 1 57 - 1 - QG GLU 90 - HA GLU 60 lone 1 93 - 1 - HG2 PRO 109 - HA GLU 367 lone 1 70 - 1 - QG GLU 90 - HA GLU 360 lone 1 93 - 1 - HG2 PRO 109 - HA GLU 67 lone 1 70 - 1 - HG3 PRO 97 - HA GLU 360 lone 1 68 - 1 - HG3 PRO 97 - HA GLU 60 lone 1 68 - 1 - HG3 MET 83 - HA GLU 367 lone 0 61 - 1 - HG3 MET 83 - HA GLU 67 lone 0 61 - 1 - HG3 MET 83 - HA GLU 360 lone 0 73 - 0 - HG3 MET 83 - HA GLU 60 lone 0 73 - 0 - Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 3 out of 32 assignments used, quality = 0.90: * HG2 GLU 60 + HA GLU 60 OK 81 100 - 81 - 4.2=60, 138/3.0=15...(13) HG2 GLU 60 + HA GLU 360 OK 40 100 - 41 - 2227=9, 2245/3.0=6...(15) HB2 PRO 58 + HA GLU 360 OK 10 95 - 11 - 4.0/831=3, 890/3.6=2, 3.0/2147=1 HB2 PRO 58 - HA GLU 60 poor 10 95 - 10 - 4.0/831=3, 890/3.6=2, 3.0/2147=1 HG2 GLU 60 - HA GLU 367 lone 8 91 - 9 - 2227=2, 1.8/2226=1, 138/2.5=1 HB2 PRO 58 - HA GLU 367 lone 8 82 - 10 - 138/2.5=2, 3.0/2147=1 HB2 PRO 58 - HA GLU 67 lone 8 82 - 10 - 138/2.5=2, 3.0/2147=1 HG2 GLU 60 - HA GLU 67 lone 8 91 - 8 - 2227=2, 138/2.5=1 QG GLN 105 - HA GLU 360 lone 5 99 - 5 - 3605/3.0=1 QG GLN 105 - HA GLU 60 lone 5 99 - 5 - 3605/3.0=1 HB2 PRO 98 - HA GLU 360 lone 4 99 - 4 - HB2 PRO 98 - HA GLU 60 lone 4 99 - 4 - HG2 GLU 76 - HA GLU 360 lone 3 85 - 3 - HG2 GLU 76 - HA GLU 60 lone 3 85 - 3 - HB2 PRO 98 - HA GLU 367 lone 3 89 - 3 - HB2 PRO 98 - HA GLU 67 lone 3 89 - 3 - HG2 GLU 114 - HA GLU 360 lone 2 90 - 2 - HG2 GLU 114 - HA GLU 60 lone 2 90 - 2 - HG2 GLU 114 - HA GLU 67 lone 2 78 - 2 - HG2 GLU 114 - HA GLU 367 lone 2 78 - 2 - HG2 GLU 85 - HA GLU 67 lone 1 78 - 2 - HG2 GLU 85 - HA GLU 367 lone 1 78 - 2 - HG2 GLU 76 - HA GLU 367 lone 1 72 - 2 - HG2 GLU 76 - HA GLU 67 lone 1 72 - 2 - QG GLN 105 - HA GLU 67 lone 1 89 - 1 - QG GLN 105 - HA GLU 367 lone 1 89 - 1 - HG2 GLU 85 - HA GLU 60 lone 1 90 - 1 - HG2 GLU 85 - HA GLU 360 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 0 85 - 0 - HG2 GLU 81 - HA GLU 367 lone 0 85 - 0 - 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 98 100 - 98 - 3.0=96, 4.2/138=7...(14) HA GLU 67 + QB GLU 67 OK 93 93 - 100 - 2.5=100 HA GLU 60 - HB2 GLU 360 OK 35 100 - 35 - 1323/1.8=5, 134=4...(15) HA GLU 67 - QB GLU 367 OK 34 93 - 37 - 3.0/951=5, 1364/2.5=4...(19) HA GLU 60 - QB GLU 367 lone 9 98 - 9 - 134=1 HA GLU 60 - QB GLU 67 lone 9 98 - 9 - 134=1 HA2 GLY 57 - HB2 GLU 360 lone 8 92 - 9 - ~824=2, 3.0/823=2...(4) HA GLU 67 - HB2 GLU 360 lone 8 97 - 8 - HA GLU 67 - HB2 GLU 60 lone 8 97 - 8 - HA2 GLY 57 - HB2 GLU 60 lone 8 92 - 8 - ~824=2, 3.0/823=2, ~822=1 HA3 GLY 39 - HB2 GLU 360 lone 5 96 - 5 - HA ALA 117 - HB2 GLU 360 lone 5 87 - 5 - HA ALA 117 - HB2 GLU 60 lone 4 87 - 5 - HA GLU 67 - HB3 GLN 364 lone 4 51 - 8 - HA GLU 67 - HB3 GLN 64 lone 4 51 - 8 - HA ALA 117 - QB GLU 367 lone 4 82 - 5 - HA3 GLY 39 - HB2 GLU 60 lone 4 96 - 4 - HA ALA 117 - QB GLU 67 lone 4 82 - 5 - HA GLU 60 - HB3 GLN 364 lone 3 56 - 6 - 2247/4.0=1 HA GLU 53 - HB2 GLU 360 lone 3 97 - 3 - HA GLU 60 - HB3 GLN 64 lone 3 56 - 5 - 2247/3.6=1 HA GLU 53 - HB2 GLU 60 lone 3 97 - 3 - HA3 GLY 39 - QB GLU 67 lone 3 91 - 3 - HA2 GLY 57 - QB GLU 367 lone 2 87 - 3 - HA2 GLY 57 - QB GLU 67 lone 2 87 - 3 - HA3 GLY 39 - QB GLU 367 lone 2 91 - 2 - HA GLU 53 - HB3 GLN 364 lone 1 52 - 3 - HA GLU 53 - HB3 GLN 64 lone 1 52 - 3 - HA2 GLY 57 - HB3 GLN 364 lone 1 47 - 3 - HA2 GLY 57 - HB3 GLN 64 lone 1 47 - 3 - HA ALA 117 - HB3 GLN 64 lone 1 43 - 3 - HA ALA 117 - HB3 GLN 364 lone 1 43 - 3 - HA GLU 53 - QB GLU 67 lone 1 94 - 1 - HA GLU 53 - QB GLU 367 lone 1 94 - 1 - HA3 GLY 39 - HB3 GLN 364 lone 1 50 - 1 - HA3 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=8...(11) HG2 GLU 60 + HB2 GLU 360 OK 17 100 - 18 - 2227/3.0=3, 2245/4.0=3...(7) HB2 PRO 58 - QB GLU 67 lone 8 90 - 9 - HB2 PRO 58 - QB GLU 367 lone 8 90 - 9 - HB2 PRO 58 - HB2 GLU 360 lone 5 95 - 6 - HB2 PRO 58 - HB2 GLU 60 lone 5 95 - 5 - HG2 GLU 60 - QB GLU 367 lone 5 98 - 5 - HG2 GLU 60 - QB GLU 67 lone 5 98 - 5 - HG2 GLU 60 - HB3 GLN 364 lone 4 56 - 6 - 2242/4.6=3 HG2 GLU 60 - HB3 GLN 64 lone 3 56 - 6 - 2242/4.6=3 QG GLN 105 - HB2 GLU 360 lone 2 99 - 2 - HG2 GLU 114 - HB2 GLU 360 lone 2 90 - 3 - QG GLN 105 - HB2 GLU 60 lone 2 99 - 2 - HG2 GLU 114 - HB2 GLU 60 lone 2 90 - 2 - HG2 GLU 114 - QB GLU 67 lone 2 86 - 2 - HG2 GLU 114 - QB GLU 367 lone 2 86 - 2 - HG2 GLU 85 - QB GLU 67 lone 2 86 - 2 - HB2 PRO 98 - HB2 GLU 360 lone 2 99 - 2 - HB2 PRO 98 - HB2 GLU 60 lone 2 99 - 2 - HG2 GLU 85 - QB GLU 367 lone 2 86 - 2 - HB2 PRO 98 - QB GLU 367 lone 2 96 - 2 - HB2 PRO 98 - QB GLU 67 lone 2 96 - 2 - HB2 PRO 58 - HB3 GLN 364 lone 1 49 - 3 - HB2 PRO 58 - HB3 GLN 64 lone 1 49 - 3 - HG2 GLU 76 - HB2 GLU 360 lone 1 85 - 1 - HG2 GLU 76 - HB2 GLU 60 lone 1 85 - 1 - QG GLN 105 - QB GLU 67 lone 1 96 - 1 - QG GLN 105 - QB GLU 367 lone 1 96 - 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 60 lone 1 90 - 1 - HG2 GLU 85 - HB2 GLU 360 lone 1 90 - 1 - HG2 GLU 81 - HB2 GLU 360 lone 1 97 - 1 - HG2 GLU 81 - HB2 GLU 60 lone 1 97 - 1 - HG2 GLU 81 - QB GLU 67 lone 0 93 - 0 - HG2 GLU 81 - QB GLU 367 lone 0 93 - 0 - HG2 GLU 114 - HB3 GLN 364 lone 0 45 - 1 - HG2 GLU 114 - HB3 GLN 64 lone 0 45 - 1 - HG2 GLU 76 - HB3 GLN 64 lone 0 42 - 0 - HG2 GLU 76 - HB3 GLN 364 lone 0 42 - 0 - HG2 GLU 85 - HB3 GLN 64 lone 0 45 - 0 - HG2 GLU 85 - HB3 GLN 364 lone 0 45 - 0 - QG GLN 105 - HB3 GLN 364 lone 0 55 - 0 - QG GLN 105 - HB3 GLN 64 lone 0 55 - 0 - HB2 PRO 98 - HB3 GLN 364 lone 0 54 - 0 - HB2 PRO 98 - HB3 GLN 64 lone 0 54 - 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 30 100 - 30 - 141=7, 1669/3.0=5...(11) HB3 PRO 109 - HA GLN 107 OK 11 94 - 11 - ~529=2, ~3616=2...(7) HB3 PRO 109 - HA GLN 407 OK 10 94 - 11 - ~3616=2, ~529=2...(6) HB3 PRO 112 - HA ALA 361 lone 9 92 - 10 - 882/3.6=2, 892/3.0=1 HB2 ARG 74 - HA ARG 408 poor 8 40 - 21 - 4.0/312=4, ~1250=3...(11) HB2 ARG 74 - HA ARG 108 poor 8 40 - 21 - 4.0/312=3, ~1250=3...(11) HB3 PRO 112 - HA ALA 61 lone 8 92 - 9 - 882/3.6=2, 892/3.0=1 HB3 PRO 109 - HA ARG 408 lone 7 72 - 10 - 1018/4.8=2, ~501=1...(4) HB3 PRO 109 - HA ARG 108 lone 7 72 - 9 - ~501=3, ~3706=2 HB2 ARG 74 - HA GLN 107 lone 6 57 - 10 - 1248/3.6=2, ~2674=2...(6) HB2 ARG 74 - HA GLN 407 lone 6 57 - 10 - 1248/3.6=2, ~2674=2...(6) QB ALA 61 - HA GLN 107 lone 4 96 - 4 - 141=1 QB ALA 61 - HA GLN 407 lone 4 96 - 4 - 141=1 QB ALA 61 - HA ARG 108 lone 4 75 - 5 - 141=1 HB3 PRO 112 - HA GLN 407 lone 4 85 - 4 - HB3 PRO 112 - HA GLN 107 lone 4 85 - 4 - HB3 PRO 112 - HA ARG 408 lone 3 63 - 5 - HB3 PRO 112 - HA ARG 108 lone 3 63 - 5 - HG LEU 96 - HA ALA 361 lone 3 85 - 4 - ~1746=1 HG LEU 96 - HA ALA 61 lone 3 85 - 4 - ~1746=1 HG LEU 96 - HA GLN 107 lone 3 78 - 4 - ~3619=3 QB ALA 61 - HA ARG 408 lone 3 75 - 4 - 141=1 HG LEU 96 - HA GLN 407 lone 3 78 - 4 - ~3619=3 HB2 LYS 80 - HA ALA 361 lone 3 83 - 4 - ~8143=2 HB3 GLU 113 - HA ALA 361 lone 3 71 - 4 - ~1608=1 HB3 GLU 113 - HA ALA 61 lone 3 71 - 4 - ~1608=1 HB2 LYS 80 - HA ALA 61 lone 3 83 - 3 - ~8143=2 HB3 PRO 109 - HA ALA 361 lone 2 99 - 2 - HB3 PRO 109 - HA ALA 61 lone 2 99 - 2 - HB2 ARG 74 - HA ALA 361 lone 1 63 - 1 - HB2 ARG 74 - HA ALA 61 lone 1 63 - 1 - HB2 ARG 124 - HA ARG 408 lone 1 74 - 1 - HB2 ARG 124 - HA ARG 108 lone 1 74 - 1 - 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 - HB3 ARG 103 - HA ALA 361 lone 1 76 - 1 - HB3 ARG 103 - HA ALA 61 lone 1 76 - 1 - HB2 ARG 124 - HA ALA 61 lone 1 100 - 1 - HB3 ARG 103 - HA GLN 107 lone 1 69 - 1 - HB3 ARG 103 - HA GLN 407 lone 1 69 - 1 - HB3 GLU 113 - HA GLN 407 lone 1 64 - 1 - HB3 GLU 113 - HA GLN 107 lone 1 64 - 1 - HB2 LYS 80 - HA ARG 408 lone 0 55 - 1 - HB2 LYS 80 - HA ARG 108 lone 0 55 - 1 - HB3 ARG 103 - HA ARG 408 lone 0 49 - 1 - HG LEU 96 - HA ARG 408 lone 0 57 - 1 - HG LEU 96 - HA ARG 108 lone 0 57 - 1 - HB3 ARG 103 - HA ARG 108 lone 0 49 - 1 - HB3 GLU 113 - HA ARG 408 lone 0 46 - 1 - HB3 GLU 113 - HA ARG 108 lone 0 46 - 1 - HB2 LYS 80 - HA GLN 407 lone 0 76 - 0 - HB2 LYS 80 - HA GLN 107 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 29 100 - 29 - 140=5, 3.0/1669=5...(11) HB THR 56 - QB ALA 361 poor 9 68 - 13 - 2.1/1600=5, 873/2.9=2...(5) HB THR 56 - QB ALA 61 poor 8 68 - 12 - 2.1/1600=4, ~894=2...(5) HB2 SER 111 - QB ALA 361 lone 5 99 - 5 - HA ARG 108 - QB ALA 61 lone 5 100 - 4 - HB2 SER 111 - QB ALA 61 lone 4 99 - 4 - HA ARG 108 - QB ALA 361 lone 4 100 - 4 - HA GLN 107 - QB ALA 61 lone 4 97 - 4 - HA GLN 107 - QB ALA 361 lone 4 97 - 4 - HA ARG 123 - QB ALA 361 lone 4 97 - 4 - HA ARG 123 - 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 - 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 73 100 - 73 - 1.8/2287=8, 2286/2.9=7...(39) HB2 LEU 45 + HA LEU 345 OK 50 82 - 61 - 685/2.9=5, 1.8/755=5...(36) HB2 LEU 45 - HA LEU 362 OK 34 100 - 34 - 883/3.0=3, 2286/2.9=3...(14) HB2 LEU 45 - HA LEU 62 OK 33 100 - 33 - 883/2.9=3, 2286/3.0=3...(14) HB2 LEU 62 - HA LEU 345 OK 27 83 - 33 - 1.8/2287=3, 45/3.0=3...(14) HB2 LEU 62 - HA LEU 45 OK 27 83 - 32 - 1.8/2287=3, 45/3.0=3...(13) QB LEU 84 - HA LEU 345 OK 20 82 - 24 - 8247/4.0=5, 319=4...(8) QB LEU 84 - HA LEU 45 OK 20 82 - 24 - 8247/4.0=5, 319=3...(8) QB LEU 84 - HA LEU 362 OK 20 100 - 20 - 319=2, 2939/3.8=2...(9) QB LEU 84 - HA LEU 62 OK 19 100 - 19 - 319=2, 2939/4.0=2...(6) HG LEU 89 - HA LEU 345 OK 12 60 - 20 - 3181/4.0=2, 2.1/764=2...(9) HG LEU 89 - HA LEU 45 OK 12 60 - 20 - 3181/4.0=2, 2.1/764=2...(8) HG LEU 89 - HA LEU 362 OK 11 81 - 14 - 3.0/2287=1, 2.1/764=1 QD LYS 80 - HA LEU 362 OK 11 97 - 12 - QD LYS 80 - HA LEU 345 OK 11 76 - 15 - 2853/4.0=2, 45/3.0=1 QD LYS 80 - HA LEU 45 OK 11 76 - 15 - 2853/4.0=2, 45/3.0=1 QD LYS 80 - HA LEU 62 OK 11 97 - 11 - HG LEU 89 - HA LEU 62 OK 11 81 - 13 - 3.0/2287=1 QE MET 83 - HA LEU 362 poor 8 81 - 10 - 8127=2, 1635/3.8=2 QE MET 83 - HA LEU 62 lone 8 81 - 9 - 8127=2, 1635/4.0=1 HB2 LEU 86 - HA LEU 362 lone 7 96 - 7 - HG3 PRO 109 - HA LEU 362 lone 7 100 - 7 - HB2 LEU 86 - HA LEU 62 lone 6 96 - 7 - HG3 PRO 109 - HA LEU 62 lone 6 100 - 6 - QE MET 83 - HA LEU 345 lone 4 60 - 6 - 1639=1 QE MET 83 - HA LEU 45 lone 3 60 - 6 - 1639=1 HB2 LEU 86 - HA LEU 345 lone 3 75 - 5 - HB2 LEU 86 - HA LEU 45 lone 3 75 - 4 - HG2 ARG 70 - HA LEU 362 lone 3 99 - 3 - HG2 ARG 70 - HA LEU 345 lone 3 79 - 3 - HG2 ARG 70 - HA LEU 45 lone 3 79 - 3 - HG2 ARG 70 - HA LEU 62 lone 2 99 - 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 - HB2 ARG 108 - HA LEU 62 lone 1 97 - 2 - HG2 ARG 78 - HA LEU 362 lone 1 90 - 2 - HG2 ARG 78 - HA LEU 62 lone 1 90 - 2 - HG3 ARG 103 - HA LEU 345 lone 1 79 - 1 - HG3 ARG 103 - HA LEU 45 lone 1 79 - 1 - HG2 ARG 78 - HA LEU 345 lone 1 69 - 1 - HG3 ARG 123 - HA LEU 362 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 62 lone 1 100 - 1 - HB2 ARG 108 - HA LEU 345 lone 1 76 - 1 - HB2 ARG 108 - HA LEU 45 lone 1 76 - 1 - HG2 ARG 78 - HA LEU 45 lone 1 69 - 1 - HG3 ARG 123 - HA LEU 45 lone 0 83 - 0 - HG3 ARG 123 - HA LEU 345 lone 0 83 - 0 - ?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 45 lone 0 20 - 0 - ?HB3 LEU 73 - HA LEU 345 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 = 1.00: * HG LEU 62 + HA LEU 62 OK 88 100 - 88 - 3.7=79, 2.1/147=7...(14) HB3 LEU 45 + HA LEU 45 OK 82 82 - 100 - 3.0=100 HG LEU 62 + HA LEU 362 OK 72 100 - 72 - 2283/2.9=10, 2.1/146=8...(31) HB3 LEU 45 + HA LEU 345 OK 52 82 - 63 - 755=6, 667/3.6=5...(35) HB3 LEU 45 - HA LEU 362 OK 31 100 - 31 - 884/3.0=3, 45/2.9=3...(12) HB3 LEU 45 - HA LEU 62 OK 31 100 - 31 - 884/2.9=3, 45/3.0=3...(12) HG LEU 62 - HA LEU 345 OK 25 83 - 30 - 2.1/146=3, 2.1/147=2...(15) HG LEU 62 - HA LEU 45 OK 24 83 - 29 - 2.1/146=3, 2.1/147=2...(15) QB ALA 115 - HA LEU 362 OK 19 96 - 20 - 1678/3.8=5, 1682/2.9=3...(6) QB ALA 115 - HA LEU 62 OK 18 96 - 18 - 1678/4.0=4, 1682/3.0=3...(6) HB3 LEU 93 - HA LEU 45 OK 12 54 - 23 - ~684=2, 1.8/392=1, 871=1...(9) HB3 LEU 93 - HA LEU 345 OK 12 54 - 23 - ~684=2, 1.8/392=1, 871=1...(9) HB3 LEU 93 - HA LEU 362 OK 10 73 - 14 - 884/3.0=1, 4.0/2294=1, ~3281=1 HB3 LEU 93 - HA LEU 62 OK 10 73 - 14 - 884/2.9=1, ~3281=1, 4.0/2294=1 QB ALA 115 - HA LEU 45 lone 3 75 - 4 - QB ALA 115 - HA LEU 345 lone 3 75 - 4 - ?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 45 lone 0 57 - 1 - ?HB3 LEU 73 - HA LEU 345 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 89 100 - 89 - 770/2.9=15, 889/3.0=14...(31) QD1 LEU 62 - HA LEU 345 OK 32 83 - 39 - 151/3.0=5, 2272/3.0=3...(22) QD1 LEU 62 - HA LEU 45 OK 32 83 - 38 - 151/3.0=5, 2272/3.0=3...(22) ?HB3 LEU 73 - HA LEU 362 OK 11 68 - 15 - 889/3.0=3, 905/3.6=2...(7) ?HB3 LEU 73 - HA LEU 62 poor 9 68 - 13 - 889/2.9=2, 2260/4.0=2...(6) ?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 = 0.97: * QD2 LEU 62 + HA LEU 62 OK 85 100 - 85 - 4.0=68, 888/2.9=9...(17) QD2 LEU 62 + HA LEU 362 OK 79 100 - 79 - 2264/2.9=10, 2260/3.8=10...(32) QD1 LEU 73 - HA LEU 362 OK 35 100 - 35 - ~1781=5, 2284/2.9=4...(9) QD1 LEU 73 - HA LEU 62 OK 33 100 - 33 - ~1781=5, 2284/3.0=4...(8) QD2 LEU 62 - HA LEU 345 OK 26 83 - 31 - 2.1/146=3, 2263/3.0=3...(13) QD2 LEU 62 - HA LEU 45 OK 25 83 - 30 - 2.1/146=3, 2263/3.0=3...(13) HB3 ARG 44 - HA LEU 345 OK 18 79 - 22 - 1151/4.8=4, ~692=3...(9) HB3 ARG 44 - HA LEU 362 OK 15 98 - 15 - 888/3.0=2, 904/3.6=1...(5) HB3 ARG 44 - HA LEU 62 OK 13 98 - 13 - 888/2.9=2, ~879=1...(4) QD1 LEU 73 - HA LEU 345 OK 13 82 - 15 - ~691=5, 1927/3.6=1 QD1 LEU 73 - HA LEU 45 OK 11 82 - 14 - ~691=4, 1927/3.6=1 HB3 ARG 44 - HA LEU 45 lone 3 79 - 3 - ?HB3 LEU 73 - HA LEU 362 lone 0 40 - 1 - ?HB3 LEU 73 - HA LEU 62 lone 0 40 - 1 - ?HB3 LEU 73 - HA LEU 345 lone 0 28 - 1 - ?HB3 LEU 73 - HA LEU 45 lone 0 28 - 0 - Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 5 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 78 100 - 78 - 2287/1.8=9, 3.0/2286=7...(41) HA LEU 45 + HB2 LEU 345 OK 57 86 - 66 - 3.0/685=6, 3.0/45=5...(38) HD3 PRO 112 + HB2 LEU 362 OK 51 71 - 72 - ~8268=12, ~8264=10...(28) HA LEU 62 - HB2 LEU 345 OK 38 100 - 38 - 2.9/883=3, 3.0/2286=3...(18) HA LEU 62 - HB2 LEU 45 OK 37 100 - 37 - 2.9/883=3, 3.0/2286=3...(18) HD3 PRO 112 - HB2 LEU 62 OK 33 71 - 46 - ~3748=4, ~3750=4...(23) HA LEU 45 - HB2 LEU 362 OK 32 87 - 37 - 2287/1.8=3, 3.0/45=3...(16) HA LEU 45 - HB2 LEU 62 OK 31 87 - 36 - 2287/1.8=3, 3.0/45=3...(15) HA GLU 113 - HB2 LEU 362 OK 27 89 - 31 - 3837/3.1=7, 8156/3.1=4...(10) HA GLU 113 - HB2 LEU 62 OK 26 89 - 29 - 3837/3.1=7, 8156/3.1=4...(10) HA LYS 80 - HB2 LEU 345 OK 22 98 - 22 - 284=3, 283/2.9=2...(11) HA LYS 80 - HB2 LEU 45 OK 21 98 - 22 - 284=2, 283/3.0=2...(11) HA LEU 84 - HB2 LEU 345 OK 18 86 - 20 - ~8247=3, 316=2...(6) HA LEU 84 - HB2 LEU 45 OK 17 86 - 20 - ~8247=3, 316=2...(6) HA LEU 93 - HB2 LEU 345 OK 17 60 - 28 - 4.0/3270=3, 4.0/3266=3...(11) HA LEU 93 - HB2 LEU 45 OK 17 60 - 28 - 4.0/3270=3, 4.0/3266=3...(11) HA LEU 84 - HB2 LEU 362 OK 16 87 - 18 - 2940/3.1=2, ~2939=2...(7) HA ARG 66 - HB2 LEU 62 OK 16 85 - 19 - ~8302=2, 3837/3.1=2...(8) HA LEU 84 - HB2 LEU 62 OK 16 87 - 18 - 2940/3.1=2, ~2939=2...(6) HA ARG 66 - HB2 LEU 362 OK 15 85 - 18 - 3837/3.1=2, ~8302=2...(8) HA LYS 80 - HB2 LEU 362 OK 13 98 - 13 - 284=2, 3.0/289=1 HA LYS 80 - HB2 LEU 62 OK 13 98 - 13 - 284=2, 3.0/289=1 HA LEU 93 - HB2 LEU 362 OK 12 60 - 19 - ~1173=2, 4.0/3270=2...(7) HA LEU 93 - HB2 LEU 62 OK 11 60 - 18 - ~1173=2, 4.0/3270=2...(7) HA3 GLY 94 - HB2 LEU 362 OK 11 99 - 11 - 3309/3.6=1 HA3 GLY 94 - HB2 LEU 62 OK 10 99 - 10 - 3309/4.0=2 HA3 GLY 94 - HB2 LEU 45 lone 8 99 - 8 - HA3 GLY 94 - HB2 LEU 345 lone 8 99 - 8 - HA2 GLY 94 - HB2 LEU 362 lone 7 73 - 10 - HA2 GLY 94 - HB2 LEU 62 lone 7 73 - 10 - HA2 GLY 94 - HB2 LEU 45 lone 6 73 - 8 - HA2 GLY 94 - HB2 LEU 345 lone 6 73 - 8 - HD3 PRO 112 - HB2 LEU 345 lone 3 70 - 4 - HD3 PRO 112 - HB2 LEU 45 lone 3 70 - 4 - HA ARG 66 - HB2 LEU 345 lone 2 84 - 3 - HA ARG 66 - HB2 LEU 45 lone 2 84 - 3 - HA GLU 113 - HB2 LEU 45 lone 2 88 - 2 - HA GLU 113 - HB2 LEU 345 lone 2 88 - 2 - 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 0 90 - 1 - HA VAL 104 - HB2 LEU 345 lone 0 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, 884/4.0=4...(8) HG LEU 62 + HB2 LEU 362 OK 68 100 - 68 - 2283/1.8=9, 2.1/151=6...(35) HB3 LEU 45 + HB2 LEU 345 OK 54 100 - 54 - 45=7, 1947/3.1=4...(25) HB3 LEU 45 - HB2 LEU 362 OK 29 100 - 29 - 45=4, 884/3.6=2...(10) HB3 LEU 45 - HB2 LEU 62 OK 28 100 - 29 - 45=4, 2263/3.1=2...(10) HG LEU 62 - HB2 LEU 345 OK 23 100 - 23 - 2.1/151=3, 3.0/2286=2...(10) HG LEU 62 - HB2 LEU 45 OK 23 100 - 23 - 2.1/151=3, 3.0/2286=2...(10) QB ALA 115 - HB2 LEU 362 OK 22 96 - 23 - 1678/3.1=4, 1682=3...(9) QB ALA 115 - HB2 LEU 62 OK 21 96 - 22 - 1678/3.1=3, 1682=3...(9) HB3 LEU 93 - HB2 LEU 345 OK 15 73 - 20 - 3.1/3270=3, 3.1/3266=2...(5) HB3 LEU 93 - HB2 LEU 45 OK 15 73 - 20 - 3.1/3270=3, 3.1/3266=2...(5) HB3 LEU 93 - HB2 LEU 362 lone 7 73 - 10 - 3.1/3270=1, 3.1/3266=1 HB3 LEU 93 - HB2 LEU 62 lone 7 73 - 9 - 3.1/3270=1, 3.1/3266=1 QB ALA 115 - HB2 LEU 345 lone 3 95 - 3 - QB ALA 115 - HB2 LEU 45 lone 3 95 - 3 - ?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 45 lone 0 77 - 0 - ?HB3 LEU 73 - HB2 LEU 345 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 - 90 - 770/1.8=16, 2260/3.1=14...(41) QD1 LEU 62 - HB2 LEU 345 OK 39 100 - 39 - 2273=4, 2272/1.8=4...(16) QD1 LEU 62 - HB2 LEU 45 OK 39 100 - 39 - 2273=4, 2272/1.8=4...(16) ?HB3 LEU 73 - HB2 LEU 362 poor 9 68 - 13 - 770/1.8=2, 2260/3.1=2...(6) ?HB3 LEU 73 - HB2 LEU 62 poor 8 68 - 12 - 2260/3.1=2, 770/1.8=2...(6) ?HB3 LEU 73 - HB2 LEU 45 lone 1 68 - 1 - ?HB3 LEU 73 - HB2 LEU 345 lone 1 68 - 1 - Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 4 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 91 100 - 91 - 2264/1.8=15, 2260/3.1=15...(43) QD1 LEU 73 + HB2 LEU 362 OK 51 100 - 51 - ~1781=10, 2284/1.8=6...(18) QD1 LEU 73 + HB2 LEU 62 OK 50 100 - 50 - ~1781=10, 2284/1.8=6...(18) QD2 LEU 62 - HB2 LEU 345 OK 42 100 - 42 - 2.1/151=5, 2263/1.8=4...(18) QD2 LEU 62 - HB2 LEU 45 OK 41 100 - 41 - 2.1/151=5, 2263/1.8=4...(18) HB3 ARG 44 - HB2 LEU 362 OK 15 98 - 16 - 888/3.6=2, 2284/1.8=2...(7) QD1 LEU 73 - HB2 LEU 345 OK 15 99 - 15 - 1923/3.0=2, 1927/4.2=1 QD1 LEU 73 - HB2 LEU 45 OK 15 99 - 15 - 1923/3.0=2, 1927/4.6=1 HB3 ARG 44 - HB2 LEU 62 OK 14 98 - 14 - 4.6/685=2, 2284/1.8=2...(7) HB3 ARG 44 - HB2 LEU 345 OK 14 98 - 15 - 4.6/685=4, 1848/4.0=4...(5) HB3 ARG 44 - HB2 LEU 45 OK 12 98 - 12 - 4.6/685=6, 1825/3.0=1 ?HB3 LEU 73 - HB2 LEU 362 lone 0 40 - 1 - ?HB3 LEU 73 - HB2 LEU 62 lone 0 40 - 1 - ?HB3 LEU 73 - HB2 LEU 345 lone 0 40 - 0 - ?HB3 LEU 73 - HB2 LEU 45 lone 0 40 - 0 - 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 26 100 - 26 - 155=5, 900/2.9=4...(9) QB ALA 117 - HA ALA 363 lone 2 65 - 3 - QB ALA 117 - HA ALA 63 lone 2 65 - 3 - HB2 LEU 96 - HA ALA 363 lone 2 100 - 2 - HB2 LEU 96 - HA ALA 63 lone 2 100 - 2 - HB3 LEU 122 - HA ALA 363 lone 1 83 - 2 - HB3 LEU 122 - HA ALA 63 lone 1 83 - 2 - HG3 ARG 70 - HA ALA 363 lone 1 81 - 1 - HG12 ILE 100 - HA ALA 363 lone 1 63 - 1 - HG12 ILE 100 - HA ALA 63 lone 1 63 - 1 - HG3 ARG 70 - HA ALA 63 lone 1 81 - 1 - HB3 ARG 78 - HA ALA 363 lone 0 81 - 1 - HB3 ARG 78 - HA ALA 63 lone 0 81 - 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 - 4.8=16, 2.9/911=9...(7) HA ALA 63 - QB ALA 363 OK 22 100 - 22 - 154=6, 3.0/900=3...(8) HA GLN 64 - QB ALA 363 OK 19 85 - 22 - 2.9/911=4, 3.6/934=3...(7) HD2 PRO 58 - QB ALA 417 lone 4 59 - 6 - 577/2.9=2 HD2 PRO 58 - QB ALA 117 lone 4 59 - 6 - 577/2.9=2 HA GLU 114 - QB ALA 117 lone 3 55 - 5 - 577/2.9=2 HA GLU 114 - QB ALA 417 lone 3 55 - 5 - 577/2.9=2 HA TYR 52 - QB ALA 417 lone 2 64 - 3 - 577/2.9=1 HA TYR 52 - QB ALA 117 lone 2 64 - 3 - 577/2.9=1 HA ALA 63 - QB ALA 417 lone 2 64 - 3 - HA ALA 63 - QB ALA 117 lone 2 64 - 3 - HA TYR 52 - QB ALA 363 lone 2 100 - 2 - HA TYR 52 - QB ALA 63 lone 2 100 - 2 - HD2 PRO 58 - QB ALA 363 lone 1 97 - 1 - HD2 PRO 58 - QB ALA 63 lone 1 97 - 1 - HA GLN 64 - QB ALA 417 lone 1 48 - 3 - HA GLN 64 - QB ALA 117 lone 1 48 - 3 - HA GLU 114 - QB ALA 363 lone 1 93 - 1 - HA GLU 114 - QB ALA 63 lone 1 93 - 1 - HA GLU 85 - QB ALA 417 lone 0 33 - 1 - HA GLU 85 - QB ALA 117 lone 0 33 - 1 - HA GLU 85 - QB ALA 363 lone 0 63 - 0 - HA GLU 85 - QB ALA 63 lone 0 63 - 0 - 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 69 100 - 70 - 3.0/1339=8, 1.8/1340=8...(33) HG2 PRO 58 - HA TYR 352 poor 10 48 - 21 - ~795=3, 2179/5.7=3...(12) HG2 PRO 58 - HA TYR 52 poor 10 48 - 20 - ~795=3, 2179/5.7=3...(12) HG2 PRO 97 - HA TYR 352 poor 9 71 - 13 - 3429/5.7=3, ~3382=3...(4) HG2 PRO 97 - HA TYR 52 poor 9 71 - 12 - 3429/5.7=3, ~3382=3...(4) HG2 PRO 97 - HA GLN 64 lone 9 100 - 9 - 3430/5.1=4 HG3 GLU 67 - HA GLN 364 poor 8 60 - 14 - 1.8/2454=4, 2453=2...(4) HG3 GLU 67 - HA GLN 64 poor 8 60 - 14 - 1.8/2454=4, 2453=2...(4) HG2 PRO 40 - HA GLN 64 lone 8 90 - 9 - 1565/5.1=2 HG2 PRO 97 - HA GLN 364 lone 8 100 - 8 - 3430/5.9=3 HG2 PRO 40 - HA GLN 364 lone 7 90 - 8 - 1565/5.9=2 QG GLU 54 - HA TYR 52 poor 7 53 - 13 - 2191/3.7=5, 2190/5.7=3...(4) QG GLU 54 - HA TYR 352 poor 7 53 - 13 - 2191/3.7=5, 2190/5.7=3, ~794=1 HB VAL 119 - HA TYR 52 lone 4 62 - 7 - 243/3.7=2, ~3957=2 HB VAL 119 - HA TYR 352 lone 4 62 - 7 - 243/3.7=2, ~3957=2 HG2 PRO 58 - HA GLN 64 lone 4 78 - 5 - 1565/5.1=2 HG2 PRO 58 - HA GLN 364 lone 4 78 - 5 - 1565/5.9=1 HB2 GLN 64 - HA TYR 352 lone 3 71 - 5 - HB2 GLN 64 - HA TYR 52 lone 3 71 - 5 - HB2 LEU 89 - HA GLN 364 lone 3 89 - 3 - 931/3.6=1 HB2 LEU 89 - HA GLN 64 lone 3 89 - 3 - 931/3.6=1 QB GLN 107 - HA GLN 64 lone 2 90 - 2 - QB GLN 107 - HA GLN 364 lone 2 90 - 2 - HG3 GLU 114 - HA TYR 352 lone 2 62 - 3 - 2191/3.7=1 HG3 GLU 114 - HA TYR 52 lone 2 62 - 3 - 2191/3.7=1 HB VAL 119 - HA GLN 64 lone 2 95 - 2 - HB VAL 119 - HA GLN 364 lone 2 95 - 2 - HG2 PRO 40 - HA TYR 352 lone 2 58 - 3 - HG2 PRO 40 - HA TYR 52 lone 2 58 - 3 - HG3 GLU 114 - HA GLN 64 lone 1 95 - 1 - HG3 GLU 114 - HA GLN 364 lone 1 95 - 1 - QG GLU 54 - HA GLN 64 lone 1 85 - 1 - QG GLU 54 - HA GLN 364 lone 1 85 - 1 - HB2 PRO 38 - HA GLN 64 lone 1 90 - 1 - HB2 PRO 38 - HA GLN 364 lone 1 90 - 1 - HG3 GLU 67 - HA TYR 52 lone 1 35 - 2 - HG3 GLU 76 - HA GLN 64 lone 1 100 - 1 - HG3 GLU 76 - HA GLN 364 lone 1 100 - 1 - HG3 GLU 67 - HA TYR 352 lone 1 35 - 2 - HG3 GLU 85 - HA GLN 64 lone 0 73 - 1 - HG3 GLU 85 - HA GLN 364 lone 0 73 - 1 - HB2 PRO 38 - HA TYR 52 lone 0 58 - 1 - HB2 PRO 38 - HA TYR 352 lone 0 58 - 1 - QG GLU 125 - HA GLN 64 lone 0 81 - 0 - QG GLU 125 - HA GLN 364 lone 0 81 - 0 - QB GLN 107 - HA TYR 52 lone 0 58 - 1 - QB GLN 107 - HA TYR 352 lone 0 58 - 1 - HB2 LEU 89 - HA TYR 352 lone 0 56 - 1 - HB2 LEU 89 - HA TYR 52 lone 0 56 - 1 - HG3 GLU 76 - HA TYR 52 lone 0 71 - 0 - HG3 GLU 76 - HA TYR 352 lone 0 71 - 0 - HB2 PRO 126 - HA GLN 64 lone 0 60 - 0 - HB2 PRO 126 - HA GLN 364 lone 0 60 - 0 - QG GLU 125 - HA TYR 52 lone 0 50 - 0 - QG GLU 125 - HA TYR 352 lone 0 50 - 0 - HB2 PRO 126 - HA TYR 52 lone 0 35 - 1 - HB2 PRO 126 - HA TYR 352 lone 0 35 - 1 - HG3 GLU 85 - HA TYR 352 lone 0 44 - 0 - HG3 GLU 85 - HA TYR 52 lone 0 44 - 0 - Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 3.56 A): 2 out of 20 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 98 100 - 98 - 3.6=93, 1.8/1339=17...(17) HG2 GLN 64 + HA GLN 364 OK 79 100 - 79 - 1.8/1339=14, 1337=14...(26) HG2 GLN 71 - HA GLN 64 OK 15 83 - 19 - 2614/4.8=2, 907/2.9=2...(6) HG2 GLN 71 - HA GLN 364 OK 15 83 - 18 - 2614/4.9=2, 162/3.0=2...(6) HA ARG 44 - HA GLN 64 OK 11 99 - 11 - 907/2.9=2, 939/3.6=1...(4) HA ARG 44 - HA GLN 364 OK 11 99 - 11 - 907/3.0=2, 939/3.6=1, 162/3.0=1 QB PRO 40 - HA GLN 64 lone 9 97 - 9 - 162/3.0=1 QB PRO 40 - HA GLN 364 lone 9 97 - 9 - 162/3.0=1 HB3 ASP 120 - HA GLN 64 lone 4 99 - 3 - HB3 ASP 120 - HA GLN 364 lone 3 99 - 3 - HG2 GLN 64 - HA TYR 352 lone 3 71 - 5 - HG2 GLN 64 - HA TYR 52 lone 3 71 - 5 - HA ARG 44 - HA TYR 52 lone 2 68 - 3 - HA ARG 44 - HA TYR 352 lone 2 68 - 3 - QB PRO 40 - HA TYR 352 lone 2 65 - 2 - QB PRO 40 - HA TYR 52 lone 2 65 - 2 - HB3 ASP 120 - HA TYR 352 lone 1 68 - 2 - HB3 ASP 120 - HA TYR 52 lone 1 68 - 2 - 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): 2 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 83 100 - 83 - 1339/3.0=11, 158=11...(36) HA ALA 63 - HB2 GLN 64 OK 34 85 - 40 - 3.6/909=12, ~2321=4...(15) HA ALA 63 - HB2 GLN 364 OK 32 85 - 38 - 3.6/909=9, ~2321=4...(16) HA PHE 50 - HB2 GLN 364 OK 11 81 - 14 - 3.7/275=3, 3.6/786=2, 5.6/264=2 HA PHE 50 - HB2 GLN 64 OK 11 81 - 14 - 3.7/275=3, 3.6/786=2, 5.6/264=2 HD2 PRO 112 - HB2 GLN 364 lone 7 95 - 8 - HD2 PRO 112 - HB2 GLN 64 lone 7 95 - 8 - HA TYR 52 - HB2 GLN 364 lone 6 85 - 7 - HA TYR 52 - HB2 GLN 64 lone 6 85 - 7 - HA ALA 102 - HB2 GLN 364 lone 5 96 - 5 - HA ALA 102 - HB2 GLN 64 lone 5 96 - 5 - HA ARG 74 - HB2 GLN 364 lone 4 96 - 4 - HA ARG 74 - HB2 GLN 64 lone 4 96 - 4 - HD2 PRO 58 - HB2 GLN 364 lone 3 60 - 6 - 4.8/825=1 HD2 PRO 58 - HB2 GLN 64 lone 3 60 - 5 - 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=15, 1344=14...(33) HG2 GLN 71 - HB2 GLN 364 OK 19 83 - 23 - 2.5/2323=2, 2611/1.8=2...(9) HG2 GLN 71 - HB2 GLN 64 OK 19 83 - 23 - 2.5/2323=2, 2611/1.8=2...(9) QB PRO 40 - HB2 GLN 64 OK 15 97 - 15 - 16=1, 2325/3.0=1...(4) QB PRO 40 - HB2 GLN 364 OK 15 97 - 15 - 16=1, 2325/3.0=1, 921/4.6=1 HA ARG 44 - HB2 GLN 64 OK 12 99 - 12 - 907/3.6=2, 1846/4.6=1...(5) HA ARG 44 - HB2 GLN 364 OK 12 99 - 12 - 907/4.0=1, 1846/4.6=1...(4) HB3 ASP 120 - HB2 GLN 364 lone 4 99 - 4 - HB3 ASP 120 - HB2 GLN 64 lone 4 99 - 4 - 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 - 88 - 3.1/168=12, 930/2.9=11...(38) HB2 LEU 93 - HA LEU 65 OK 17 90 - 18 - 176/3.0=2, 1.8/165=2...(11) HB2 LEU 93 - HA LEU 365 OK 17 90 - 18 - 176/3.0=2, 1.8/165=2...(11) HG LEU 118 - HA LEU 365 lone 9 96 - 10 - ~2365=1, 176/3.0=1, ~2364=1 HG LEU 118 - HA LEU 65 lone 9 96 - 9 - ~2365=1, 176/3.0=1 HG LEU 122 - HA LEU 365 lone 7 96 - 7 - HG LEU 122 - HA LEU 65 lone 7 96 - 7 - HB3 GLU 113 - HA LEU 65 lone 4 63 - 6 - 3830/3.6=1, ~8158=1 HB3 GLU 113 - HA LEU 365 lone 4 63 - 6 - 3830/3.6=1, ~8158=1 HB3 GLU 81 - HA LEU 365 lone 3 99 - 3 - HB3 GLN 101 - HA LEU 365 lone 3 100 - 3 - HB3 GLU 81 - HA LEU 65 lone 3 99 - 3 - HB3 GLN 101 - HA LEU 65 lone 3 100 - 3 - HB VAL 104 - HA LEU 365 lone 3 85 - 3 - HB VAL 104 - HA LEU 65 lone 3 85 - 3 - QB ARG 46 - HA LEU 65 lone 2 78 - 2 - QB ARG 46 - HA LEU 365 lone 2 78 - 2 - HB3 GLU 125 - HA LEU 365 lone 1 97 - 1 - HB3 GLU 125 - HA LEU 65 lone 1 97 - 1 - HB2 ARG 74 - HA LEU 365 lone 1 71 - 1 - HB2 ARG 74 - HA LEU 65 lone 1 71 - 1 - QB ARG 123 - HA LEU 365 lone 1 65 - 1 - QB ARG 123 - HA LEU 65 lone 1 65 - 1 - HB2 GLU 53 - HA LEU 365 lone 1 65 - 1 - HB2 GLU 53 - 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=13, 1.8/164=12...(40) HB3 LEU 89 - HA LEU 365 OK 32 90 - 36 - 171/3.0=3, 933/2.9=3...(20) HB3 LEU 89 - HA LEU 65 OK 32 90 - 35 - 171/3.0=3, 2376/3.7=3...(20) HB3 LEU 93 - HA LEU 65 OK 16 83 - 20 - 171/3.0=2, 1.8/164=2...(12) HB3 LEU 93 - HA LEU 365 OK 16 83 - 20 - 171/3.0=2, 1.8/164=2...(11) HB3 LEU 86 - HA LEU 65 OK 11 97 - 12 - 2376/3.7=1, 2357/4.0=1...(4) HB3 LEU 86 - HA LEU 365 OK 11 97 - 12 - 2357/3.9=1, 171/3.0=1 ?HB3 LEU 73 - HA LEU 65 lone 3 83 - 3 - ?HB3 LEU 73 - HA LEU 365 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 = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 - 100 - 3.7=100 HG LEU 65 + HA LEU 365 OK 84 100 - 84 - 2.1/168=15, 2.1/167=10...(29) QD2 LEU 68 - HA LEU 365 OK 39 98 - 40 - 2.1/2378=18, 2505/3.0=9...(9) QD2 LEU 68 - HA LEU 65 OK 38 98 - 39 - 2.1/2378=18, 2505/3.0=9...(8) QG2 VAL 119 - HA LEU 365 OK 21 99 - 21 - 1759=5, 2.1/3959=3...(7) QG2 VAL 119 - HA LEU 65 OK 20 99 - 20 - 1759=5, 2.1/3959=3...(7) ?HB3 LEU 73 - HA LEU 365 OK 15 100 - 15 - 1933/3.9=4, 935/2.9=3...(5) ?HB3 LEU 73 - HA LEU 65 OK 15 100 - 15 - 1933/4.0=4, 935/3.0=3...(5) QD2 LEU 87 - HA LEU 365 poor 9 76 - 12 - 2362/3.9=2, 2372/3.9=1...(5) QD2 LEU 87 - HA LEU 65 poor 9 76 - 12 - 2362/4.0=2, 2.1/167=1...(5) Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.74 A): 2 out of 12 assignments used, quality = 0.99: * QD1 LEU 65 + HA LEU 65 OK 92 100 - 92 - 4.0=83, 2.1/168=15...(12) QD1 LEU 65 + HA LEU 365 OK 83 100 - 83 - 2.1/168=14, 8287=13...(31) QD2 LEU 89 - HA LEU 365 OK 23 90 - 25 - 3.1/165=3, 179/3.0=2...(15) QD2 LEU 89 - HA LEU 65 OK 22 90 - 25 - 3.1/165=3, 179/3.0=2...(15) QD1 LEU 84 - HA LEU 65 OK 17 93 - 18 - 3027/3.6=5, 8323/3.0=3...(8) QD1 LEU 84 - HA LEU 365 OK 16 93 - 18 - 3027/3.6=5, 8323/2.9=3...(8) QD1 LEU 87 - HA LEU 365 OK 11 93 - 12 - 179/3.0=2, 173/3.0=2...(4) QD1 LEU 87 - HA LEU 65 OK 11 93 - 12 - 2363/3.7=2, 179/3.0=2...(4) ?HB3 LEU 73 - HA LEU 65 OK 10 96 - 11 - 946/3.6=2, 936/3.0=2...(6) ?HB3 LEU 73 - HA LEU 365 OK 10 96 - 10 - 946/3.6=2, 936/2.9=2...(6) QD2 LEU 45 - HA LEU 365 lone 3 73 - 3 - QD2 LEU 45 - HA LEU 65 lone 3 73 - 3 - Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 2 out of 6 assignments used, quality = 0.97: * QD2 LEU 65 + HA LEU 65 OK 86 100 - 86 - 4.0=73, 937/3.0=10...(11) QD2 LEU 65 + HA LEU 365 OK 81 100 - 81 - 793=15, 937/2.9=9...(32) HG2 ARG 44 - HA LEU 65 OK 19 99 - 20 - 180/3.0=3, 174/3.0=3...(9) HG2 ARG 44 - HA LEU 365 OK 19 99 - 19 - 180/3.0=3, 174/3.0=3...(9) ?HB3 LEU 73 - HA LEU 65 lone 3 83 - 3 - ?HB3 LEU 73 - HA LEU 365 lone 3 83 - 3 - 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 - 168/3.0=15, 164=15...(38) HA LEU 89 - HB2 LEU 365 OK 36 87 - 41 - 175/1.8=5, 8287/3.0=4...(19) HA LEU 89 - HB2 LEU 65 OK 35 87 - 40 - 175/1.8=5, 8287/3.1=4...(19) HA ALA 116 - HB2 LEU 365 OK 22 99 - 23 - ~8139=3, 175/1.8=2...(10) HA ALA 116 - HB2 LEU 65 OK 22 99 - 22 - ~8139=3, 175/1.8=2...(10) HA ALA 115 - HB2 LEU 365 OK 17 85 - 20 - ~1680=4, ~1287=3...(7) HA ALA 115 - HB2 LEU 65 OK 16 85 - 19 - ~1680=4, ~1287=3...(7) QD PRO 38 - HB2 LEU 365 lone 6 97 - 6 - QD PRO 38 - HB2 LEU 65 lone 6 97 - 6 - HD2 PRO 98 - HB2 LEU 365 lone 1 83 - 1 - HD2 PRO 98 - HB2 LEU 65 lone 1 83 - 1 - 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 86 100 - 86 - 176=14, 180/3.0=8...(41) HB3 LEU 89 - HB2 LEU 365 OK 30 90 - 33 - 2357/3.0=3, 165/3.0=2...(17) HB3 LEU 89 - HB2 LEU 65 OK 29 90 - 32 - 2357/3.1=3, 2376/3.0=2...(15) HB3 LEU 93 - HB2 LEU 65 OK 23 83 - 27 - 4.0/764=5, 3.1/2365=3...(13) HB3 LEU 93 - HB2 LEU 365 OK 22 83 - 27 - 4.0/764=5, 3.1/2365=3...(12) HB3 LEU 86 - HB2 LEU 365 OK 12 97 - 12 - 2357/3.0=1, 2376/2.9=1, ~3070=1 HB3 LEU 86 - HB2 LEU 65 OK 12 97 - 12 - 2357/3.1=1, 2376/3.0=1, ~3070=1 ?HB3 LEU 73 - HB2 LEU 65 lone 2 83 - 3 - ?HB3 LEU 73 - HB2 LEU 365 lone 2 83 - 3 - 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 92 100 - 92 - 2.1/174=12, 2.1/2358=10...(38) QD2 LEU 68 - HB2 LEU 365 OK 41 98 - 42 - 2505=12, ~2378=10...(10) QD2 LEU 68 - HB2 LEU 65 OK 41 98 - 42 - 2505=12, ~2378=9...(10) QG2 VAL 119 - HB2 LEU 365 OK 18 99 - 18 - 1759/3.0=3, 3955=3...(8) ?HB3 LEU 73 - HB2 LEU 365 OK 18 100 - 18 - 1933/3.0=5, 935/4.0=3...(6) QG2 VAL 119 - HB2 LEU 65 OK 17 99 - 17 - 3955=3, 1759/3.0=3...(8) ?HB3 LEU 73 - HB2 LEU 65 OK 17 100 - 17 - 1933/3.1=5, 935/3.9=3...(6) QD2 LEU 87 - HB2 LEU 365 OK 17 76 - 22 - 2362/3.0=2, 2.1/173=2...(8) QD2 LEU 87 - HB2 LEU 65 OK 16 76 - 22 - 2362/3.1=2, 2.1/173=2...(7) 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 90 100 - 90 - 2358=12, 2357/1.8=11...(38) QD2 LEU 89 - HB2 LEU 365 OK 28 90 - 32 - 179/1.8=3, 3.1/171=3...(17) QD2 LEU 89 - HB2 LEU 65 OK 28 90 - 31 - 179/1.8=3, 3.1/171=3...(17) QD1 LEU 87 - HB2 LEU 365 OK 20 93 - 21 - 179/1.8=2, 2363/2.9=2...(8) QD1 LEU 87 - HB2 LEU 65 OK 19 93 - 21 - 179/1.8=2, 2363/3.0=2...(8) QD1 LEU 84 - HB2 LEU 65 OK 19 93 - 20 - 3027/4.2=4, 8323/3.9=3...(7) QD1 LEU 84 - HB2 LEU 365 OK 19 93 - 20 - 3027/4.4=4, 8323/4.0=3...(7) ?HB3 LEU 73 - HB2 LEU 65 OK 12 96 - 12 - 2373/3.1=2, 946/4.2=2...(6) ?HB3 LEU 73 - HB2 LEU 365 OK 12 96 - 12 - 2373/3.0=2, 179/1.8=2...(6) QD2 LEU 45 - HB2 LEU 365 lone 4 73 - 6 - QD2 LEU 45 - HB2 LEU 65 lone 4 73 - 6 - 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 92 100 - 92 - 180/1.8=14, 168/3.0=14...(37) HG2 ARG 44 - HB2 LEU 365 OK 36 99 - 36 - 180/1.8=5, 786/2.9=4...(16) HG2 ARG 44 - HB2 LEU 65 OK 36 99 - 36 - 180/1.8=5, 786/3.0=4...(16) ?HB3 LEU 73 - HB2 LEU 65 lone 4 83 - 4 - ?HB3 LEU 73 - HB2 LEU 365 lone 4 83 - 4 - 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=14, 168/3.0=14...(41) HA LEU 89 - HB3 LEU 365 OK 40 87 - 46 - 8287/3.0=4, 866=4...(22) HA LEU 89 - HB3 LEU 65 OK 39 87 - 45 - 8287/3.1=4, 866=4...(22) HA ALA 116 - HB3 LEU 365 OK 20 99 - 20 - 2.1/8139=3, 169/1.8=2...(9) HA ALA 116 - HB3 LEU 65 OK 19 99 - 20 - 2.1/8139=3, 169/1.8=2...(9) HA ALA 115 - HB3 LEU 365 OK 14 85 - 17 - ~1680=4, ~1287=3...(6) HA ALA 115 - HB3 LEU 65 OK 14 85 - 16 - ~1680=3, ~1287=2...(6) QD PRO 38 - HB3 LEU 365 lone 6 97 - 6 - QD PRO 38 - HB3 LEU 65 lone 6 97 - 6 - HD2 PRO 98 - HB3 LEU 365 lone 1 83 - 1 - HD2 PRO 98 - HB3 LEU 65 lone 1 83 - 1 - 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 85 100 - 85 - 171=13, 3.1/180=8...(41) HB2 LEU 93 - HB3 LEU 65 OK 22 90 - 24 - 3257=2, 3.1/2364=2...(13) HB2 LEU 93 - HB3 LEU 365 OK 22 90 - 24 - 3257=2, 3.1/2364=2...(13) HG LEU 118 - HB3 LEU 365 OK 10 96 - 11 - 2.1/2364=2, 2.1/2364=2, ~2365=1 HG LEU 118 - HB3 LEU 65 OK 10 96 - 11 - 2.1/2364=2, 2.1/2364=2, ~2365=1 HG LEU 122 - HB3 LEU 365 lone 8 96 - 9 - HG LEU 122 - HB3 LEU 65 lone 8 96 - 8 - HB3 GLU 81 - HB3 LEU 365 lone 4 99 - 4 - ~3028=1 HB3 GLU 81 - HB3 LEU 65 lone 4 99 - 4 - HB VAL 104 - HB3 LEU 365 lone 4 85 - 4 - HB3 GLU 113 - HB3 LEU 65 lone 4 63 - 6 - HB VAL 104 - HB3 LEU 65 lone 4 85 - 4 - HB3 GLU 113 - HB3 LEU 365 lone 3 63 - 6 - HB3 GLN 101 - HB3 LEU 365 lone 3 100 - 3 - HB3 GLN 101 - HB3 LEU 65 lone 3 100 - 3 - QB ARG 46 - HB3 LEU 365 lone 2 78 - 3 - QB ARG 46 - HB3 LEU 65 lone 2 78 - 3 - HB2 ARG 74 - HB3 LEU 365 lone 1 71 - 2 - HB2 ARG 74 - HB3 LEU 65 lone 1 71 - 2 - HB2 GLU 53 - HB3 LEU 365 lone 1 65 - 2 - HB2 GLU 53 - HB3 LEU 65 lone 1 65 - 2 - QB ARG 123 - HB3 LEU 365 lone 1 65 - 2 - QB ARG 123 - HB3 LEU 65 lone 1 65 - 2 - HB3 GLU 125 - HB3 LEU 365 lone 1 97 - 1 - HB3 GLU 125 - HB3 LEU 65 lone 1 97 - 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 92 100 - 92 - 2.1/180=13, 2.1/2357=11...(39) QD2 LEU 68 - HB3 LEU 365 OK 39 98 - 40 - 2505/1.8=12, ~2378=9...(11) QD2 LEU 68 - HB3 LEU 65 OK 39 98 - 40 - 2505/1.8=12, ~2378=9...(11) ?HB3 LEU 73 - HB3 LEU 365 OK 19 100 - 19 - 1933/3.0=5, 935/4.0=3...(6) QD2 LEU 87 - HB3 LEU 365 OK 19 76 - 24 - 2362/3.0=2, 2.1/179=2...(7) ?HB3 LEU 73 - HB3 LEU 65 OK 18 100 - 18 - 1933/3.1=5, 935/3.9=3...(6) QD2 LEU 87 - HB3 LEU 65 OK 18 76 - 24 - 2362/3.1=2, 2.1/179=2...(7) QG2 VAL 119 - HB3 LEU 365 OK 15 99 - 15 - 1759/3.0=3, 3955/1.8=3...(7) QG2 VAL 119 - HB3 LEU 65 OK 15 99 - 15 - 1759/3.0=3, 3955/1.8=3...(7) 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=13, 2.1/180=12...(41) QD2 LEU 89 - HB3 LEU 365 OK 33 90 - 37 - 173/1.8=3, 2.1/3173=3...(19) QD2 LEU 89 - HB3 LEU 65 OK 33 90 - 36 - 173/1.8=3, 2.1/3173=3...(19) QD1 LEU 84 - HB3 LEU 65 OK 25 93 - 27 - 3027/4.2=4, 2.3/2999=3...(11) QD1 LEU 84 - HB3 LEU 365 OK 25 93 - 26 - 3027/4.4=4, 2.3/2999=3...(11) QD1 LEU 87 - HB3 LEU 365 OK 22 93 - 23 - 173/1.8=2, 2363/2.9=2...(7) QD1 LEU 87 - HB3 LEU 65 OK 22 93 - 23 - 2363/3.0=2, 173/1.8=2...(6) ?HB3 LEU 73 - HB3 LEU 65 OK 13 96 - 14 - 2373/3.1=2, 946/4.2=2...(6) ?HB3 LEU 73 - HB3 LEU 365 OK 13 96 - 13 - 2373/3.0=2, 946/4.4=2...(6) QD2 LEU 45 - HB3 LEU 365 lone 5 73 - 6 - QD2 LEU 45 - HB3 LEU 65 lone 5 73 - 6 - 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=13, 174/1.8=12...(43) HG2 ARG 44 - HB3 LEU 365 OK 34 99 - 34 - 174/1.8=5, 786/2.9=4...(16) HG2 ARG 44 - HB3 LEU 65 OK 34 99 - 34 - 174/1.8=5, 786/3.0=4...(16) ?HB3 LEU 73 - HB3 LEU 65 lone 4 83 - 4 - ?HB3 LEU 73 - HB3 LEU 365 lone 3 83 - 4 - 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 70 100 - 70 - 2447/3.0=9, 185=8...(35) HB2 LYS 80 - HA ARG 366 OK 16 96 - 17 - 941/3.0=1, 2410/3.3=1...(5) HB2 LYS 80 - HA ARG 66 OK 15 96 - 16 - 941/3.0=1, 2410/3.4=1...(5) HG LEU 96 - HA ARG 366 OK 11 95 - 12 - 2.1/8155=1, 941/3.0=1 HG LEU 96 - HA ARG 66 OK 11 95 - 11 - 2.1/8155=1, 941/3.0=1 HB2 LEU 122 - HA ARG 366 lone 9 95 - 9 - 2410/3.3=1 HB2 LEU 122 - HA ARG 66 lone 8 95 - 9 - 2410/3.4=1 QB ARG 66 - HA GLU 113 lone 5 58 - 9 - 185=1, 3.3/211=1 QB ARG 66 - HA GLU 413 lone 5 58 - 9 - 185=1, 3.3/211=1 HG LEU 96 - HA GLU 113 lone 4 50 - 8 - 2.1/8155=4 HG LEU 96 - HA GLU 413 lone 4 50 - 8 - 2.1/8155=4 HG2 GLN 91 - HA ARG 366 lone 2 76 - 3 - HG2 GLN 91 - HA ARG 66 lone 2 76 - 3 - HB2 LYS 80 - HA GLU 413 lone 2 51 - 4 - HB2 LYS 80 - HA GLU 113 lone 2 51 - 4 - HB3 PRO 109 - HA GLU 413 lone 2 34 - 5 - HB3 PRO 109 - HA GLU 113 lone 2 34 - 5 - HB2 LEU 122 - HA GLU 413 lone 1 50 - 3 - HB2 LEU 122 - HA GLU 113 lone 1 50 - 3 - 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 0 37 - 1 - HG2 GLN 91 - HA GLU 113 lone 0 37 - 1 - HG2 ARG 103 - HA ARG 366 lone 0 63 - 1 - HG2 ARG 103 - HA ARG 66 lone 0 63 - 1 - HG2 ARG 103 - HA GLU 413 lone 0 29 - 0 - HG2 ARG 103 - HA GLU 113 lone 0 29 - 0 - 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 - 3.4=100 QG ARG 66 + HA ARG 366 OK 83 100 - 83 - 187/2.5=11, 2.1/182=11...(33) HG12 ILE 100 - HA ARG 366 OK 24 93 - 25 - 1.8/3480=3, 187/2.5=2...(9) HG12 ILE 100 - HA ARG 66 OK 23 93 - 25 - 1.8/3480=3, 187/2.5=2...(9) HB3 LEU 122 - HA ARG 366 OK 11 78 - 14 - 187/2.5=2, 1.8/182=1...(5) HB3 LEU 122 - HA ARG 66 OK 11 78 - 13 - 187/2.5=2, 1.8/182=1...(4) QB ALA 95 - HA ARG 366 lone 6 81 - 8 - 3310/2.5=1 QG ARG 66 - HA GLU 113 poor 6 58 - 11 - 2.1/185=2, 2417=2, 4.3/211=1 QB ALA 95 - HA ARG 66 lone 6 81 - 7 - 3310/2.5=1 QG ARG 66 - HA GLU 413 poor 6 58 - 10 - 2.1/185=2, 2417=1, 4.3/211=1 QB ALA 43 - HA ARG 66 lone 5 87 - 6 - 1626/2.5=2 QG ARG 74 - HA ARG 66 lone 5 100 - 5 - QB ALA 43 - HA ARG 366 lone 5 87 - 6 - 1626/2.5=2 QG ARG 74 - HA ARG 366 lone 5 100 - 5 - HG12 ILE 100 - HA GLU 113 lone 4 49 - 8 - ~1272=1, 1.8/3480=1 HG12 ILE 100 - HA GLU 413 lone 4 49 - 8 - ~1272=1, 1.8/3480=1 QG ARG 74 - HA GLU 413 lone 2 57 - 4 - QG ARG 74 - HA GLU 113 lone 2 57 - 4 - HG LEU 45 - HA ARG 366 lone 2 73 - 3 - HG LEU 45 - HA ARG 66 lone 2 73 - 3 - QG ARG 48 - HA ARG 366 lone 2 65 - 3 - QG ARG 48 - HA ARG 66 lone 2 65 - 3 - HB3 LEU 122 - HA GLU 413 lone 2 38 - 4 - 1881/3.6=1 HB3 LEU 122 - HA GLU 113 lone 2 38 - 4 - 1881/3.6=1 QB ALA 95 - HA GLU 113 lone 1 40 - 3 - QB ALA 95 - HA GLU 413 lone 1 40 - 3 - QB ALA 43 - HA GLU 113 lone 1 44 - 2 - QB ALA 43 - HA GLU 413 lone 1 44 - 2 - QG ARG 48 - HA GLU 413 lone 0 31 - 2 - QG ARG 48 - HA GLU 113 lone 0 31 - 1 - HG LEU 45 - HA GLU 113 lone 0 35 - 1 - HG LEU 45 - HA GLU 413 lone 0 35 - 1 - ?HB3 LEU 73 - HA ARG 66 lone 0 50 - 1 - ?HB3 LEU 73 - HA ARG 366 lone 0 50 - 1 - ?HB3 LEU 73 - HA GLU 113 lone 0 23 - 0 - ?HB3 LEU 73 - HA GLU 413 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 = 0.98: HD2 ARG 66 + HA ARG 366 OK 86 100 - 86 - 188/2.5=14, 940/3.0=12...(21) * HD2 ARG 66 + HA ARG 66 OK 83 100 - 83 - 5.5=66, 2441/3.0=11...(11) HE2 LYS 80 - HA ARG 66 OK 26 99 - 27 - 727=3, 188/2.5=3...(13) HE2 LYS 80 - HA ARG 366 OK 26 99 - 26 - 727=3, 188/2.5=3...(12) HB2 PHE 92 - HA ARG 366 OK 20 95 - 21 - 188/2.5=2, ~940=2...(10) HB2 PHE 92 - HA ARG 66 OK 19 95 - 20 - 188/2.5=2, 1.8/1292=2...(10) HA CYS 69 - HA ARG 66 OK 11 65 - 18 - 3.0/2541=4, 949/3.6=3...(7) HA CYS 69 - HA ARG 366 OK 11 65 - 17 - 3.0/2541=4, 949/3.6=3...(7) HD2 ARG 66 - HA GLU 113 poor 6 58 - 11 - 3.2/185=2, 2.5/2417=2...(5) HD2 ARG 66 - HA GLU 413 poor 6 58 - 10 - 3.2/185=2, 2.5/2417=2...(5) HE2 LYS 80 - HA GLU 413 lone 4 55 - 6 - HE2 LYS 80 - HA GLU 113 lone 4 55 - 6 - HB2 PHE 92 - HA GLU 113 lone 3 50 - 7 - HB2 PHE 92 - HA GLU 413 lone 3 50 - 7 - HB2 CYS 49 - HA ARG 366 lone 3 99 - 3 - HB2 CYS 49 - HA ARG 66 lone 3 99 - 3 - HD2 ARG 78 - HA ARG 66 lone 2 68 - 4 - HD2 ARG 78 - HA ARG 366 lone 2 68 - 4 - HA CYS 69 - HA GLU 113 lone 2 31 - 6 - 3.0/2541=2, 3.0/2546=1 HA CYS 69 - HA GLU 413 lone 2 31 - 6 - 3.0/2541=2, 3.0/2546=1 HB2 CYS 49 - HA GLU 113 lone 1 55 - 1 - HB2 CYS 49 - HA GLU 413 lone 1 55 - 1 - HD2 ARG 78 - HA GLU 113 lone 0 32 - 1 - HD2 ARG 78 - HA GLU 413 lone 0 32 - 1 - 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 81 100 - 81 - 182=13, 3.0/2447=11...(36) HA LYS 80 - QB ARG 366 OK 24 97 - 25 - 282=4, 3.0/2850=2...(7) HA LYS 80 - QB ARG 66 OK 24 97 - 25 - 282=4, 3.0/2850=2...(7) HA GLU 113 - QB ARG 366 OK 15 100 - 15 - 3825/3.1=3, 3823/4.0=1 HA GLU 113 - QB ARG 66 OK 14 100 - 14 - 3825/3.3=3, 3823/3.9=1 HA LEU 62 - QB ARG 66 OK 14 85 - 16 - 4.0/8302=5, 4.0/8209=2...(4) HA LEU 62 - QB ARG 366 OK 14 85 - 16 - 4.0/8302=4, 2293/3.1=3...(4) HD3 PRO 58 - QB ARG 366 lone 9 92 - 10 - ~2418=1 HD3 PRO 58 - QB ARG 66 lone 9 92 - 10 - ~2418=1 HD2 PRO 97 - QB ARG 366 lone 8 87 - 9 - HD2 PRO 97 - QB ARG 66 lone 8 87 - 9 - HD3 PRO 112 - QB ARG 366 lone 8 99 - 8 - HD3 PRO 112 - QB ARG 66 lone 8 99 - 8 - HA3 GLY 94 - QB ARG 366 lone 4 96 - 4 - HA3 GLY 94 - QB ARG 66 lone 4 96 - 4 - HA VAL 104 - QB ARG 366 lone 3 100 - 3 - HA VAL 104 - QB ARG 66 lone 3 100 - 3 - HA2 GLY 110 - QB ARG 366 lone 1 85 - 1 - HD2 PRO 126 - QB ARG 366 lone 1 78 - 1 - HD2 PRO 126 - QB ARG 66 lone 1 78 - 1 - HA2 GLY 110 - QB ARG 66 lone 1 85 - 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 76 100 - 76 - 2410=14, 2.5/2419=7...(36) HG12 ILE 100 - QB ARG 366 OK 17 93 - 18 - 942/3.1=2, 183/2.5=2...(6) HG12 ILE 100 - QB ARG 66 OK 16 93 - 18 - 183/2.5=2, 942/3.3=1...(6) HB3 LEU 122 - QB ARG 366 OK 12 78 - 16 - 3999=2, 3.1/4014=1...(4) HB3 LEU 122 - QB ARG 66 OK 12 78 - 15 - 3999=2, 3.1/4014=1...(4) QB ALA 95 - QB ARG 366 lone 5 81 - 6 - 3310=1 QB ALA 95 - QB ARG 66 lone 5 81 - 6 - 3310=1 QB ALA 43 - QB ARG 366 lone 4 87 - 5 - 1626=2 QB ALA 43 - QB ARG 66 lone 4 87 - 5 - 1626=2 QG ARG 74 - QB ARG 366 lone 4 100 - 4 - QG ARG 74 - QB ARG 66 lone 3 100 - 3 - HG LEU 45 - QB ARG 366 lone 1 73 - 2 - HG LEU 45 - QB ARG 66 lone 1 73 - 2 - QG ARG 48 - QB ARG 366 lone 1 65 - 1 - QG ARG 48 - QB ARG 66 lone 1 65 - 1 - ?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 - 3.2=100 HD2 ARG 66 + QB ARG 366 OK 78 100 - 78 - 2423=13, 1.8/2428=11...(29) HE2 LYS 80 - QB ARG 366 OK 16 99 - 16 - 2868=2, 184/2.5=2...(6) HE2 LYS 80 - QB ARG 66 OK 15 99 - 15 - 2868=2, 184/2.5=2...(6) HB2 PHE 92 - QB ARG 366 OK 14 95 - 14 - 1.8/2428=2, 2416/2.1=2...(6) HB2 PHE 92 - QB ARG 66 OK 13 95 - 14 - 1.8/2428=2, 2416/2.1=2...(6) HA CYS 69 - QB ARG 66 lone 6 65 - 9 - 949/3.9=2, ~2541=1...(4) HA CYS 69 - QB ARG 366 lone 6 65 - 9 - 949/4.0=2, ~2541=1, ~2546=1 HD2 ARG 78 - QB ARG 366 lone 3 68 - 4 - HD2 ARG 78 - QB ARG 66 lone 3 68 - 4 - HB2 CYS 49 - QB ARG 366 lone 2 99 - 2 - HB2 CYS 49 - QB ARG 66 lone 2 99 - 2 - 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): 4 out of 36 assignments used, quality = 0.93: * HG2 GLU 67 + HA GLU 67 OK 70 100 - 70 - 4.1=54, 1.8/1364=11...(7) HG3 GLU 60 + HA GLU 60 OK 52 70 - 74 - 4.2=51, 1.8/2227=11...(13) HG2 GLU 67 + HA GLU 367 OK 41 100 - 42 - 2472/2.9=8, 1363=7...(13) HG3 GLU 60 + HA GLU 360 OK 23 70 - 33 - 1.8/2227=6, 2226=5...(15) 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 HB2 PRO 58 - HA GLU 367 lone 7 85 - 8 - 950/2.9=1, 3.0/2147=1 HB2 PRO 58 - HA GLU 67 lone 7 85 - 8 - 950/3.0=1, 3.0/2147=1 HB2 PRO 58 - HA GLU 360 lone 7 72 - 10 - 4.0/831=2, 890/3.6=2, 860/3.0=1 HB2 PRO 58 - HA GLU 60 lone 6 72 - 9 - 890/3.6=2, 4.0/831=2 HG3 GLU 60 - HA GLU 367 lone 6 83 - 7 - 1.8/2227=1 HG3 GLU 60 - HA GLU 67 lone 6 83 - 7 - 1.8/2227=1 HG2 GLN 101 - HA GLU 367 lone 3 100 - 3 - HG2 GLN 101 - HA GLU 67 lone 3 100 - 3 - HG2 GLU 76 - HA GLU 360 lone 3 82 - 3 - HG2 GLU 76 - HA GLU 60 lone 3 82 - 3 - QG GLN 105 - HA GLU 360 lone 2 57 - 4 - QG GLN 105 - HA GLU 60 lone 2 57 - 4 - HG2 GLU 114 - HA GLU 67 lone 2 90 - 2 - HG2 GLU 114 - HA GLU 367 lone 2 90 - 2 - HG2 GLU 76 - HA GLU 367 lone 2 95 - 2 - HB2 PRO 98 - HA GLU 360 lone 2 59 - 3 - HB2 PRO 98 - HA GLU 60 lone 2 59 - 3 - HG2 GLU 76 - HA GLU 67 lone 2 95 - 2 - HG2 GLU 85 - HA GLU 67 lone 2 90 - 2 - HB2 PRO 98 - HA GLU 367 lone 2 71 - 2 - HG2 GLU 85 - HA GLU 367 lone 2 90 - 2 - HB2 PRO 98 - HA GLU 67 lone 2 71 - 2 - HG2 GLN 101 - HA GLU 360 lone 2 91 - 2 - HG2 GLN 101 - HA GLU 60 lone 2 91 - 2 - HG2 GLU 114 - HA GLU 360 lone 2 78 - 2 - HG2 GLU 114 - HA GLU 60 lone 2 78 - 2 - HG2 GLU 85 - HA GLU 60 lone 1 78 - 1 - HG2 GLU 85 - HA GLU 360 lone 1 78 - 1 - QG GLN 105 - HA GLU 67 lone 1 68 - 1 - QG GLN 105 - HA GLU 367 lone 1 68 - 1 - Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 2 out of 52 assignments used, quality = 0.91: * HG3 GLU 67 + HA GLU 67 OK 83 100 - 83 - 4.1=69, 1.8/1363=14...(8) HG3 GLU 67 + HA GLU 367 OK 50 100 - 50 - 1364=9, 2468/2.9=7...(14) HG2 PRO 58 - HA GLU 67 lone 10 99 - 10 - 2.3/2147=1, ~214=1 HG2 PRO 58 - HA GLU 367 lone 9 99 - 10 - 2.3/2147=1, ~214=1 HG3 GLU 67 - HA GLU 360 lone 9 91 - 9 - 1364=2, 1.8/1363=2 HG3 GLU 67 - HA GLU 60 lone 9 91 - 9 - 1364=2, 1.8/1363=2 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 58 - HA GLU 360 lone 6 89 - 7 - 2.3/2147=1, ~859=1, 2.3/135=1 HG2 PRO 58 - HA GLU 60 lone 6 89 - 7 - 2.3/2147=1, 2.3/135=1, ~859=1 HB2 GLN 64 - HA GLU 367 lone 6 60 - 10 - 1360/3.7=1, ~214=1, 3.6/2247=1 HB2 GLN 64 - HA GLU 67 lone 6 60 - 9 - ~214=1 QG GLU 54 - HA GLU 360 lone 6 86 - 7 - 4.3/8132=2, 4.4/8132=2 QG GLU 54 - HA GLU 60 lone 6 86 - 7 - 4.3/8132=2, 4.4/8132=2 HB2 LEU 89 - HA GLU 367 lone 5 96 - 5 - 1888=1 HB2 LEU 89 - HA GLU 67 lone 5 96 - 5 - 1888=1 HG2 PRO 40 - HA GLU 67 lone 4 95 - 4 - HG2 PRO 40 - HA GLU 360 lone 4 82 - 4 - HG2 PRO 40 - HA GLU 367 lone 4 95 - 4 - HG2 PRO 40 - HA GLU 60 lone 3 82 - 4 - QG GLU 54 - HA GLU 67 lone 3 97 - 3 - 4.3/8132=1 HG3 GLU 114 - HA GLU 67 lone 3 90 - 3 - HG3 GLU 85 - HA GLU 67 lone 2 100 - 2 - QG GLU 54 - HA GLU 367 lone 2 97 - 3 - 4.3/8132=1 HG3 GLU 114 - HA GLU 367 lone 2 90 - 3 - HG3 GLU 85 - HA GLU 367 lone 2 100 - 2 - HB2 GLN 64 - HA GLU 360 lone 2 49 - 5 - 3.6/2247=2 HB2 GLN 64 - HA GLU 60 lone 2 49 - 5 - 3.6/2247=2 HG3 GLU 114 - HA GLU 360 lone 2 78 - 3 - HG3 GLU 114 - HA GLU 60 lone 2 78 - 3 - HB2 PRO 38 - HA GLU 360 lone 2 82 - 2 - 4.0/638=1 HG3 GLU 76 - HA GLU 360 lone 2 47 - 3 - HB2 PRO 38 - HA GLU 60 lone 2 82 - 2 - 4.0/638=1 HG3 GLU 76 - HA GLU 60 lone 2 47 - 3 - HB2 PRO 38 - HA GLU 67 lone 1 95 - 2 - HB2 PRO 38 - HA GLU 367 lone 1 95 - 1 - HB VAL 119 - HA GLU 360 lone 1 78 - 2 - HB VAL 119 - HA GLU 60 lone 1 78 - 2 - HG2 PRO 97 - HA GLU 67 lone 1 57 - 2 - HG3 GLU 76 - HA GLU 367 lone 1 57 - 2 - HG2 PRO 97 - HA GLU 367 lone 1 57 - 2 - HG3 GLU 76 - HA GLU 67 lone 1 57 - 2 - HG3 GLU 85 - HA GLU 60 lone 1 90 - 1 - HG3 GLU 85 - HA GLU 360 lone 1 90 - 1 - HB2 LEU 89 - HA GLU 60 lone 1 84 - 1 - HB2 LEU 89 - HA GLU 360 lone 1 84 - 1 - HG2 PRO 97 - HA GLU 360 lone 1 47 - 1 - HG2 PRO 97 - HA GLU 60 lone 1 47 - 1 - HG3 GLU 113 - HA GLU 367 lone 1 57 - 1 - HG3 GLU 113 - HA GLU 67 lone 1 57 - 1 - HG3 GLU 113 - HA GLU 60 lone 1 47 - 1 - HG3 GLU 113 - HA GLU 360 lone 1 47 - 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 84 100 - 84 - 3.1/196=12, 3.1/195=11...(40) QB GLN 71 - HA LEU 68 OK 12 78 - 15 - 3.2/2516=10, 2.5/2488=4 QB GLN 71 - HA LEU 368 lone 7 78 - 9 - 3.2/2516=5, 2.5/2488=2 HG3 MET 83 - HA LEU 368 lone 5 95 - 6 - HG3 MET 83 - HA LEU 68 lone 5 95 - 6 - HB3 GLN 64 - HA LEU 68 lone 5 78 - 6 - 3.0/2488=2 HB3 GLN 64 - HA LEU 368 lone 4 78 - 6 - 3.0/2488=2 QG GLU 53 - HA LEU 68 lone 2 97 - 2 - QG GLU 53 - HA LEU 368 lone 2 97 - 2 - HB VAL 77 - HA LEU 368 lone 1 60 - 2 - HB VAL 77 - HA LEU 68 lone 1 60 - 2 - HG2 PRO 98 - HA LEU 368 lone 1 71 - 1 - HG2 PRO 98 - HA LEU 68 lone 1 71 - 1 - QG GLU 90 - HA LEU 368 lone 1 76 - 1 - QG GLU 90 - HA LEU 68 lone 1 76 - 1 - Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 2 out of 24 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 - 100 - 3.7=100 HG LEU 68 + HA LEU 368 OK 86 100 - 86 - 2.1/196=17, 2.1/195=16...(30) QG PRO 38 - HA LEU 368 OK 10 99 - 10 - 2492/3.0=2, 199/3.0=2...(6) QG PRO 38 - HA LEU 68 lone 10 99 - 10 - 2492/3.0=2, 199/3.0=2...(6) HB2 GLN 101 - HA LEU 368 lone 8 89 - 8 - ~974=1, 3535/3.0=1 HB2 GLN 101 - HA LEU 68 lone 7 89 - 8 - ~974=1, 3535/3.0=1 HG3 GLN 101 - HA LEU 368 lone 7 95 - 7 - 4105/3.0=1 HG3 GLN 101 - HA LEU 68 lone 7 95 - 7 - 4105/3.0=1 HB3 PRO 97 - HA LEU 368 lone 4 100 - 4 - HB3 PRO 97 - HA LEU 68 lone 4 100 - 4 - HB2 GLU 113 - HA LEU 68 lone 1 76 - 2 - HB2 GLU 113 - HA LEU 368 lone 1 76 - 1 - HB2 GLU 125 - HA LEU 368 lone 1 85 - 1 - HB2 GLU 125 - HA LEU 68 lone 1 85 - 1 - QB GLU 99 - HA LEU 368 lone 1 99 - 1 - QB GLU 99 - HA LEU 68 lone 1 99 - 1 - QB GLU 54 - HA LEU 68 lone 1 78 - 1 - QB GLU 54 - HA LEU 368 lone 1 78 - 1 - HB2 GLU 41 - HA LEU 68 lone 1 96 - 1 - HB2 GLU 41 - HA LEU 368 lone 1 96 - 1 - HB2 GLU 81 - HA LEU 68 lone 1 68 - 1 - HB2 GLU 81 - HA LEU 368 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 89 100 - 89 - 4.0=79, 2.1/196=16...(11) QD1 LEU 68 + HA LEU 368 OK 84 100 - 84 - 2.1/196=17, 2490/3.0=11...(29) ?HB3 LEU 73 - HA LEU 68 lone 10 100 - 9 - 971/3.0=3, 2464/4.9=3...(4) ?HB3 LEU 73 - HA LEU 368 lone 7 100 - 7 - 971/3.0=3, 200/3.0=2, 2490/3.0=1 Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 2 out of 8 assignments used, quality = 0.93: QD2 LEU 68 + HA LEU 368 OK 75 100 - 75 - 809=15, 2.1/195=12...(27) * QD2 LEU 68 + HA LEU 68 OK 72 100 - 72 - 4.0=55, 2.1/195=13...(10) ?HB3 LEU 73 - HA LEU 68 lone 7 100 - 7 - 1898/3.0=2, 970/3.0=1...(4) HG LEU 65 - HA LEU 68 lone 6 98 - 6 - 201/3.0=1, 2489/3.0=1 ?HB3 LEU 73 - HA LEU 368 lone 6 100 - 5 - 1898/3.0=1, 970/3.0=1 HG LEU 65 - HA LEU 368 lone 5 98 - 5 - 201/3.0=1, 2489/3.0=1 QG2 VAL 119 - HA LEU 68 lone 3 92 - 4 - QG2 VAL 119 - HA LEU 368 lone 3 92 - 3 - 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 97 100 - 97 - 193=18, 196/3.1=18...(40) HD2 PRO 58 - HB2 LEU 368 OK 28 73 - 39 - ~8263=8, ~8258=4...(14) HD2 PRO 58 - HB2 LEU 68 OK 28 73 - 38 - ~8263=8, ~8258=4...(14) HA ALA 43 - HB2 LEU 68 OK 20 83 - 24 - ~1633=6, 1582/3.1=4...(7) HA LEU 96 - HB2 LEU 368 OK 18 100 - 18 - 800/1.8=2, ~2509=2...(8) HA LEU 96 - HB2 LEU 68 OK 18 100 - 18 - 800/1.8=2, ~2509=2...(8) HA ALA 43 - HB2 LEU 368 OK 18 83 - 22 - ~1633=5, 1582/3.1=4...(7) HA2 GLY 39 - HB2 LEU 368 OK 17 100 - 17 - 3.0/2522=3, ~2526=2...(10) HA2 GLY 39 - HB2 LEU 68 OK 17 100 - 17 - 3.0/2522=3, 800/1.8=2...(10) HA ALA 42 - HB2 LEU 68 lone 9 99 - 9 - ~1526=3, 1582/3.1=2 HA ALA 42 - HB2 LEU 368 lone 8 99 - 8 - ~1526=2, 1582/3.1=1 HA GLU 114 - HB2 LEU 68 lone 3 83 - 3 - 3874/4.0=1 HA GLU 114 - HB2 LEU 368 lone 3 83 - 3 - HA GLU 85 - HB2 LEU 368 lone 2 99 - 2 - HA GLU 85 - HB2 LEU 68 lone 2 99 - 2 - 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 91 100 - 91 - 2.1/200=16, 2.1/201=14...(31) QG PRO 38 - HB2 LEU 368 OK 17 99 - 17 - 2492/1.8=3, ~1518=2...(7) QG PRO 38 - HB2 LEU 68 OK 17 99 - 17 - 2492/1.8=3, ~1518=2...(7) HB2 GLN 101 - HB2 LEU 368 lone 6 89 - 7 - 3535/4.0=1 HB2 GLN 101 - HB2 LEU 68 lone 6 89 - 7 - HG3 GLN 101 - HB2 LEU 368 lone 6 95 - 6 - 4105/4.0=1 HG3 GLN 101 - HB2 LEU 68 lone 6 95 - 6 - HB3 PRO 97 - HB2 LEU 368 lone 4 100 - 4 - HB3 PRO 97 - HB2 LEU 68 lone 4 100 - 4 - QB GLU 99 - HB2 LEU 368 lone 2 99 - 2 - QB GLU 99 - HB2 LEU 68 lone 2 99 - 2 - HB2 GLU 125 - HB2 LEU 368 lone 1 85 - 1 - QB GLU 54 - HB2 LEU 68 lone 1 78 - 2 - HB2 GLU 125 - HB2 LEU 68 lone 1 85 - 1 - QB GLU 54 - HB2 LEU 368 lone 1 78 - 2 - HB2 GLU 41 - HB2 LEU 68 lone 1 96 - 1 - HB2 GLU 41 - HB2 LEU 368 lone 1 96 - 1 - HB2 GLU 81 - HB2 LEU 68 lone 1 68 - 1 - HB2 GLU 81 - HB2 LEU 368 lone 1 68 - 1 - HB2 GLU 113 - HB2 LEU 68 lone 1 76 - 1 - HB2 GLU 113 - HB2 LEU 368 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 92 100 - 92 - 2490/1.8=17, 2500=16...(35) ?HB3 LEU 73 - HB2 LEU 68 lone 10 100 - 10 - 971/4.0=3, 195/3.0=2, 2490/1.8=2 ?HB3 LEU 73 - HB2 LEU 368 lone 10 100 - 10 - 971/4.0=3, 2490/1.8=2, 195/3.0=2 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 89 100 - 89 - 2506=14, 2.1/200=14...(34) HG LEU 65 - HB2 LEU 68 OK 15 98 - 16 - ~2505=3, 2489/1.8=2...(5) HG LEU 65 - HB2 LEU 368 OK 15 98 - 16 - ~2505=3, 2489/1.8=2...(6) ?HB3 LEU 73 - HB2 LEU 68 OK 10 100 - 10 - 1898=2, 196/3.0=2...(4) ?HB3 LEU 73 - HB2 LEU 368 lone 10 100 - 10 - 1898=2, 2489/1.8=1...(4) QG2 VAL 119 - HB2 LEU 68 lone 3 92 - 4 - QG2 VAL 119 - HB2 LEU 368 lone 3 92 - 4 - 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 73 100 - 73 - 205=17, 1.8/208=14...(18) HG2 MET 83 - HA CYS 69 lone 6 99 - 6 - 984/3.0=1 HG2 MET 83 - HA CYS 369 lone 5 99 - 5 - 984/3.0=1 HB2 PRO 97 - HA CYS 369 lone 5 85 - 6 - HB2 PRO 97 - HA CYS 69 lone 5 85 - 6 - HD3 ARG 44 - HA CYS 369 lone 5 99 - 5 - HD3 ARG 44 - HA CYS 69 lone 5 99 - 5 - HB3 PHE 50 - HA CYS 69 lone 3 95 - 3 - HB3 PHE 50 - HA CYS 369 lone 2 95 - 2 - 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 73 100 - 73 - 208=17, 1.8/205=14...(18) HG2 PRO 112 - HA CYS 369 poor 7 63 - 12 - 986/3.0=2, ~2541=1, 207/2.9=1 HG2 PRO 112 - HA CYS 69 poor 7 63 - 11 - 986/3.0=2, ~2541=1, 207/3.0=1 HG2 GLN 59 - HA CYS 69 lone 7 99 - 6 - 2224/3.0=2 HG2 GLN 59 - HA CYS 369 lone 6 99 - 6 - 2224/3.0=2 HG3 GLN 64 - HA CYS 69 lone 1 68 - 2 - HG3 GLN 64 - HA CYS 369 lone 1 68 - 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 77 100 - 77 - 203=18, 208/1.8=15...(17) HD2 ARG 66 - HB2 CYS 69 lone 3 65 - 5 - 5.5/2546=2 HD2 ARG 66 - HB2 CYS 369 lone 3 65 - 5 - 5.5/2546=2 HD3 ARG 108 - HB2 CYS 369 lone 3 60 - 4 - 3653/4.2=1 HD3 ARG 108 - HB2 CYS 69 lone 2 60 - 4 - 3653/4.6=1 HB2 PHE 92 - HB2 CYS 369 lone 2 93 - 3 - HB2 PHE 92 - HB2 CYS 69 lone 2 93 - 3 - 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 58 100 - 58 - 209=15, 208/2.9=8...(13) HG2 PRO 112 - HB2 CYS 369 lone 6 63 - 9 - 2.3/2546=1, ~2541=1 HG2 PRO 112 - HB2 CYS 69 lone 6 63 - 9 - 2.3/2546=1, ~2541=1 HG2 GLN 59 - HB2 CYS 69 lone 3 99 - 3 - 2224/4.0=1 HG2 GLN 59 - HB2 CYS 369 lone 3 99 - 3 - 2224/4.0=1 HG3 GLN 64 - HB2 CYS 69 lone 1 68 - 2 - HG3 GLN 64 - HB2 CYS 369 lone 1 68 - 2 - 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=18, 205/1.8=15...(17) HD2 ARG 66 - HB3 CYS 69 lone 4 65 - 6 - 5.5/2541=2 HD2 ARG 66 - HB3 CYS 369 lone 4 65 - 5 - 5.5/2541=2 HB2 PHE 92 - HB3 CYS 369 lone 3 93 - 3 - HB2 PHE 92 - HB3 CYS 69 lone 3 93 - 3 - HD3 ARG 108 - HB3 CYS 369 lone 2 60 - 4 - 3653/4.2=1 HD3 ARG 108 - HB3 CYS 69 lone 2 60 - 4 - 3653/4.6=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 58 100 - 58 - 207=16, 3.0/208=8...(13) HB2 PRO 97 - HB3 CYS 369 lone 5 85 - 6 - 3.0/2541=1 HB2 PRO 97 - HB3 CYS 69 lone 5 85 - 5 - 3.0/2541=1 HG2 MET 83 - HB3 CYS 69 lone 4 99 - 4 - HG2 MET 83 - HB3 CYS 369 lone 4 99 - 4 - HD3 ARG 44 - HB3 CYS 369 lone 4 99 - 4 - HD3 ARG 44 - HB3 CYS 69 lone 4 99 - 4 - HB3 PHE 50 - HB3 CYS 69 lone 2 95 - 2 - HB3 PHE 50 - HB3 CYS 369 lone 2 95 - 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 69 100 - 69 - 215=10, 2.5/1193=8...(30) QG PRO 75 - HA ARG 370 OK 24 99 - 25 - 2.2/2688=7, 2.2/2687=6...(10) QG PRO 75 - HA ARG 70 OK 24 99 - 24 - 2.2/2688=7, 2.2/2687=6...(10) HG LEU 93 - HA ARG 370 OK 23 87 - 27 - 2.1/3276=8, 2.1/3275=8...(6) HG LEU 93 - HA ARG 70 OK 23 87 - 26 - 2.1/3276=8, 2.1/3275=8...(6) HB2 PRO 109 - HA ARG 370 OK 16 96 - 17 - 2.3/3684=2, 3704/3.0=2...(4) HB2 PRO 109 - HA ARG 70 OK 16 96 - 17 - 2.3/3684=2, 3704/3.0=2...(4) HB2 ARG 103 - HA ARG 370 lone 8 89 - 9 - 3569/3.0=1, 276/3.6=1 HB2 ARG 103 - HA ARG 70 lone 7 89 - 8 - 3569/3.0=1 HB2 GLU 53 - HA ARG 370 lone 4 100 - 4 - HB2 GLU 53 - HA ARG 70 lone 4 100 - 4 - HB VAL 104 - HA ARG 370 lone 4 95 - 4 - HB VAL 104 - HA ARG 70 lone 4 95 - 4 - QB GLU 76 - HA ARG 370 lone 3 96 - 3 - QB GLU 76 - HA ARG 70 lone 3 96 - 3 - HB3 GLU 60 - HA ARG 370 lone 2 68 - 2 - HB3 GLU 60 - HA ARG 70 lone 2 68 - 2 - QB GLN 82 - HA ARG 370 lone 1 83 - 1 - QB GLN 82 - HA ARG 70 lone 1 83 - 1 - QB ARG 123 - HA ARG 370 lone 1 100 - 1 - QB ARG 123 - HA ARG 70 lone 1 100 - 1 - HB3 PRO 98 - HA ARG 370 lone 1 97 - 1 - HB3 PRO 98 - HA ARG 70 lone 1 97 - 1 - HB3 PRO 126 - HA ARG 370 lone 1 100 - 1 - HB3 PRO 126 - HA ARG 70 lone 1 100 - 1 - HB3 GLN 101 - HA ARG 370 lone 0 63 - 1 - HB3 GLN 101 - HA ARG 70 lone 0 63 - 1 - Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 2 out of 18 assignments used, quality = 0.98: * HG3 ARG 70 + HA ARG 70 OK 94 100 - 94 - 3.8=87, 1.8/1193=16...(16) HG3 ARG 70 + HA ARG 370 OK 74 100 - 74 - 1.8/1193=12, 2589=12...(26) QG ARG 108 - HA ARG 370 OK 20 100 - 20 - 217/2.5=2, 3630/4.9=2...(10) QG ARG 108 - HA ARG 70 OK 20 100 - 20 - 217/2.5=2, 2575/3.8=2...(10) HB2 LEU 96 - HA ARG 370 lone 4 90 - 4 - HB2 LEU 96 - HA ARG 70 lone 4 90 - 4 - QB ALA 117 - HA ARG 370 lone 3 99 - 3 - QB ALA 117 - HA ARG 70 lone 3 99 - 3 - HB3 LEU 68 - HA ARG 70 lone 3 95 - 3 - HB3 LEU 68 - HA ARG 370 lone 3 95 - 3 - HB3 ARG 78 - HA ARG 370 lone 2 100 - 2 - HB3 ARG 78 - HA ARG 70 lone 2 100 - 2 - HB2 ARG 44 - HA ARG 370 lone 2 68 - 3 - 3.6/1188=1 HB2 ARG 44 - HA ARG 70 lone 2 68 - 3 - 3.6/1188=1 QB ALA 63 - HA ARG 370 lone 1 81 - 1 - QB ALA 63 - HA ARG 70 lone 1 81 - 1 - ?HB3 LEU 73 - HA ARG 370 lone 0 59 - 0 - ?HB3 LEU 73 - HA ARG 70 lone 0 59 - 0 - Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 3.72 A): 3 out of 12 assignments used, quality = 0.95: * HD2 ARG 70 + HA ARG 70 OK 72 100 - 72 - 5.2=38, 3.0/1193=12...(16) HD2 ARG 70 + HA ARG 370 OK 71 100 - 72 - 3.0/1193=10, 1.8/1188=9...(24) HA LEU 73 + HA ARG 370 OK 39 99 - 40 - 3.6/2610=11, 3.0/319=7...(10) HA LEU 73 - HA ARG 70 OK 39 99 - 39 - 3.6/2610=11, 3.0/319=7...(9) QD ARG 103 - HA ARG 370 lone 8 90 - 9 - 274/3.6=1, 3561/3.0=1 QD ARG 103 - HA ARG 70 lone 8 90 - 9 - 274/3.6=1, 3561/3.0=1 HD3 PRO 97 - HA ARG 370 lone 3 99 - 3 - HD3 PRO 97 - HA ARG 70 lone 3 99 - 3 - QD ARG 124 - HA ARG 370 lone 1 99 - 1 - QD ARG 124 - HA ARG 70 lone 1 99 - 1 - QD ARG 46 - HA ARG 370 lone 1 68 - 1 - QD ARG 46 - HA ARG 70 lone 1 68 - 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 79 100 - 79 - 1193/2.5=11, 212=10...(31) HD3 PRO 109 - QB ARG 370 OK 31 89 - 34 - 1193/2.5=3, 2589/2.5=3...(15) HD3 PRO 109 - QB ARG 70 OK 31 89 - 34 - 1193/2.5=3, 2589/2.5=3...(15) HA ARG 70 - HB2 GLU 53 lone 4 87 - 5 - HA ARG 70 - HB2 GLU 353 lone 4 87 - 5 - 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 82 100 - 82 - 2580=10, 2575/2.5=10...(42) QG ARG 108 - QB ARG 370 OK 23 100 - 23 - 3630/3.3=3, 213/2.5=2...(6) QG ARG 108 - QB ARG 70 OK 23 100 - 23 - 3630/3.2=3, 2575/2.5=2...(6) HG3 ARG 70 - HB2 GLU 53 lone 7 87 - 8 - 2596/3.0=1 HG3 ARG 70 - HB2 GLU 353 lone 7 87 - 8 - 2596/3.0=1 HB2 LEU 96 - QB ARG 370 lone 6 90 - 7 - HB2 LEU 96 - QB ARG 70 lone 6 90 - 7 - 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 ARG 44 - QB ARG 370 lone 5 68 - 8 - 3.6/1819=5 HB2 ARG 44 - QB ARG 70 lone 5 68 - 8 - 3.6/1819=5 HB3 LEU 68 - QB ARG 70 lone 5 95 - 5 - QB ALA 117 - QB ARG 370 lone 5 99 - 5 - QB ALA 117 - QB ARG 70 lone 5 99 - 4 - HB3 LEU 68 - QB ARG 370 lone 4 95 - 5 - HB3 ARG 78 - HB2 GLU 353 lone 4 87 - 5 - HB3 ARG 78 - HB2 GLU 53 lone 4 87 - 5 - HB3 ARG 78 - QB ARG 370 lone 4 100 - 4 - HB3 ARG 78 - QB ARG 70 lone 4 100 - 3 - QB ALA 63 - HB2 GLU 353 lone 3 64 - 5 - QB ALA 63 - HB2 GLU 53 lone 3 64 - 5 - HB3 LEU 68 - HB2 GLU 53 lone 2 78 - 2 - HB3 LEU 68 - HB2 GLU 353 lone 2 78 - 2 - HB2 ARG 44 - HB2 GLU 53 lone 1 53 - 3 - HB2 ARG 44 - HB2 GLU 353 lone 1 53 - 3 - HB2 LEU 96 - HB2 GLU 353 lone 1 74 - 2 - ~2079=1 HB2 LEU 96 - HB2 GLU 53 lone 1 74 - 2 - ~2079=1 QB ALA 63 - QB ARG 370 lone 1 81 - 1 - QB ALA 63 - QB ARG 70 lone 1 81 - 1 - QG ARG 108 - HB2 GLU 353 lone 1 87 - 1 - QG ARG 108 - HB2 GLU 53 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 353 lone 0 45 - 0 - ?HB3 LEU 73 - HB2 GLU 53 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 54 100 - 54 - 222=9, 2.5/1355=7...(24) HB3 GLN 64 - HA GLN 371 OK 11 100 - 11 - 222=2, 3.0/221=1, 2629/2.9=1 HB3 GLN 64 - HA GLN 71 OK 10 100 - 10 - 222=2, 3.0/221=1, 2629/2.9=1 QB GLU 67 - HA GLN 71 OK 10 85 - 12 - 2253/2.9=3, ~2481=2...(4) QB GLU 67 - HA GLN 371 lone 8 85 - 10 - 2253/2.9=2, ~2481=1...(4) HG3 MET 83 - HA GLN 382 poor 6 56 - 10 - 2981/3.6=5, ~1061=2...(4) HG3 MET 83 - HA GLN 82 lone 5 56 - 9 - 2981/3.6=5, ~1061=2, ~2982=1 HB2 LEU 68 - HA GLN 71 lone 4 78 - 5 - ~2516=3, ~278=1 QB GLN 71 - HA GLN 382 lone 3 59 - 5 - QB GLN 71 - HA GLN 82 lone 3 59 - 5 - HB2 LEU 118 - HA GLN 371 lone 3 83 - 4 - HB2 LEU 118 - HA GLN 71 lone 3 83 - 4 - QB GLU 85 - HA GLN 82 lone 3 45 - 7 - 3042/2.9=1, 3.4/385=1 QB GLU 85 - HA GLN 382 lone 3 45 - 6 - 3042/3.0=1, 3.4/385=1 HB2 LEU 68 - HA GLN 371 lone 3 78 - 4 - ~2516=2 HB2 GLU 60 - HA GLN 371 lone 3 92 - 3 - HB2 GLU 60 - HA GLN 71 lone 3 92 - 3 - 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 371 lone 2 100 - 2 - QG GLU 90 - HA GLN 71 lone 2 100 - 1 - HG3 MET 83 - HA GLN 371 lone 1 98 - 1 - HG3 MET 83 - HA GLN 71 lone 1 98 - 1 - QB GLU 85 - HA GLN 71 lone 1 87 - 1 - QB GLU 85 - HA GLN 371 lone 1 87 - 1 - QB GLU 114 - HA GLN 82 lone 1 32 - 3 - QB GLU 114 - HA GLN 382 lone 1 32 - 3 - QB GLU 67 - HA GLN 82 lone 1 44 - 2 - QB GLU 67 - HA GLN 382 lone 1 44 - 2 - HB2 GLU 60 - HA GLN 82 lone 1 49 - 1 - HB2 GLU 60 - HA GLN 382 lone 1 49 - 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 82 lone 0 59 - 1 - HB3 GLN 64 - HA GLN 382 lone 0 59 - 1 - QB GLU 114 - HA GLN 371 lone 0 65 - 0 - QB GLU 114 - HA GLN 71 lone 0 65 - 0 - QG GLU 53 - HA GLN 82 lone 0 53 - 0 - QG GLU 53 - HA GLN 382 lone 0 53 - 0 - QG GLU 90 - HA GLN 382 lone 0 59 - 0 - QG GLU 90 - HA GLN 82 lone 0 59 - 0 - HB2 LEU 68 - HA GLN 382 lone 0 40 - 0 - HB2 LEU 68 - HA GLN 82 lone 0 40 - 0 - 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 87 100 - 87 - 3.9=75, 2624/2.9=14...(9) HG2 GLN 71 + HA GLN 371 OK 70 100 - 71 - 1355=17, 2624/2.9=13...(18) HG2 GLN 64 - HA GLN 371 OK 13 83 - 16 - 271/2.9=2, 2338/3.6=2...(6) HG2 GLN 64 - HA GLN 71 OK 13 83 - 15 - 271/2.9=2, 1345/2.5=2...(6) HG2 GLN 71 - HA GLN 382 lone 5 59 - 8 - 1355=1 HG2 GLN 71 - HA GLN 82 lone 5 59 - 7 - 1355=1 HB3 ASP 120 - HA GLN 371 lone 2 95 - 2 - HB3 ASP 120 - HA GLN 71 lone 2 95 - 2 - HA ARG 44 - HA GLN 71 lone 1 65 - 2 - HA ARG 44 - HA GLN 371 lone 1 65 - 2 - HB3 ASP 120 - HA GLN 82 lone 1 52 - 2 - 1055/2.9=1 HA ARG 44 - HA GLN 82 lone 1 32 - 3 - 1055/2.9=1 HA ARG 44 - HA GLN 382 lone 1 32 - 3 - 1055/3.0=1 HB3 ASP 120 - HA GLN 382 lone 1 52 - 1 - HG2 GLN 64 - HA GLN 82 lone 1 43 - 1 - HG2 GLN 64 - HA GLN 382 lone 1 43 - 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 62 100 - 63 - 220=11, 1355/2.5=9...(26) HA GLN 71 - HB3 GLN 364 OK 12 91 - 13 - 220=2, 221/3.0=1...(5) HA GLN 71 - HB3 GLN 64 OK 12 91 - 13 - 220=2, 221/3.0=1...(5) HD2 PRO 75 - QB GLN 371 lone 5 81 - 6 - 219/3.4=2, ~273=1 HD2 PRO 75 - QB GLN 71 lone 5 81 - 6 - 219/3.2=2, ~273=1 QA GLY 121 - HB3 GLN 364 lone 5 90 - 5 - ~3628=1, ~1323=1 QA GLY 121 - HB3 GLN 64 lone 5 90 - 5 - ~3628=1, ~1323=1 HA GLN 82 - QB GLN 371 lone 5 68 - 6 - HA GLN 82 - QB GLN 71 lone 5 68 - 6 - HB3 SER 111 - HB3 GLN 364 lone 3 79 - 3 - HB3 SER 111 - HB3 GLN 64 lone 3 79 - 3 - HA GLN 59 - HB3 GLN 64 lone 2 63 - 4 - HA GLN 59 - HB3 GLN 364 lone 2 63 - 4 - HA PHE 92 - QB GLN 371 lone 2 93 - 2 - HA PHE 92 - QB GLN 71 lone 2 93 - 2 - HA PRO 112 - HB3 GLN 364 lone 2 91 - 2 - QA GLY 106 - QB GLN 371 lone 2 65 - 3 - HA PRO 112 - HB3 GLN 64 lone 2 91 - 2 - HA GLN 91 - HB3 GLN 64 lone 2 87 - 2 - QA GLY 106 - QB GLN 71 lone 2 65 - 3 - HA GLN 91 - HB3 GLN 364 lone 2 87 - 2 - HA PHE 92 - HB3 GLN 64 lone 2 80 - 2 - HA PHE 92 - HB3 GLN 364 lone 2 80 - 2 - QA GLY 121 - QB GLN 371 lone 1 100 - 1 - QA GLY 121 - QB GLN 71 lone 1 100 - 1 - HB3 SER 79 - QB GLN 371 lone 1 87 - 1 - HB3 SER 79 - QB GLN 71 lone 1 87 - 1 - HA PRO 112 - QB GLN 371 lone 1 100 - 1 - HA PRO 112 - QB GLN 71 lone 1 100 - 1 - HB3 SER 111 - QB GLN 371 lone 1 92 - 1 - HA GLN 91 - QB GLN 371 lone 1 98 - 1 - HB3 SER 111 - QB GLN 71 lone 1 92 - 1 - HA GLN 91 - QB GLN 71 lone 1 98 - 1 - HA GLN 59 - QB GLN 371 lone 1 76 - 1 - HA GLN 59 - QB GLN 71 lone 1 76 - 1 - HA ARG 46 - HB3 GLN 64 lone 1 90 - 1 - HA ARG 46 - HB3 GLN 364 lone 1 90 - 1 - HA ARG 46 - QB GLN 371 lone 1 100 - 1 - HA ARG 46 - QB GLN 71 lone 1 100 - 1 - HA GLN 105 - QB GLN 371 lone 1 100 - 1 - HA GLN 105 - QB GLN 71 lone 1 100 - 1 - HA GLN 82 - HB3 GLN 64 lone 1 56 - 1 - HA GLN 82 - HB3 GLN 364 lone 1 56 - 1 - HD2 PRO 75 - HB3 GLN 364 lone 0 67 - 1 - HD2 PRO 75 - HB3 GLN 64 lone 0 67 - 1 - QA GLY 127 - QB GLN 371 lone 0 97 - 0 - QA GLY 127 - QB GLN 71 lone 0 97 - 0 - QA GLY 106 - HB3 GLN 64 lone 0 54 - 1 - QA GLY 106 - HB3 GLN 364 lone 0 54 - 1 - HA GLN 105 - HB3 GLN 364 lone 0 89 - 0 - HA GLN 105 - HB3 GLN 64 lone 0 89 - 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 79 100 - 79 - 2611=12, 2624/3.4=10...(34) HG2 GLN 64 + HB3 GLN 64 OK 70 70 - 100 - 3.0=100 HG2 GLN 64 + HB3 GLN 364 OK 54 70 - 77 - 1.8/2335=11, 1345=10...(30) HG2 GLN 64 - QB GLN 371 OK 20 83 - 24 - 1345=3, 1.8/2335=2...(9) HG2 GLN 64 - QB GLN 71 OK 20 83 - 24 - 1345=3, 1.8/2335=2...(10) HG2 GLN 71 - HB3 GLN 364 OK 19 91 - 21 - 2611=3, 1.8/2612=1...(5) HG2 GLN 71 - HB3 GLN 64 OK 19 91 - 21 - 2611=3, 1.8/2612=1...(6) HA ARG 44 - HB3 GLN 64 lone 4 54 - 8 - 907/3.6=1 HA ARG 44 - HB3 GLN 364 lone 4 54 - 8 - 939/4.1=1 HB3 ASP 120 - QB GLN 371 lone 3 95 - 3 - HB3 ASP 120 - QB GLN 71 lone 3 95 - 3 - HB3 ASP 120 - HB3 GLN 64 lone 2 82 - 3 - HB3 ASP 120 - HB3 GLN 364 lone 2 82 - 3 - HA ARG 44 - QB GLN 71 lone 2 65 - 3 - HA ARG 44 - QB GLN 371 lone 2 65 - 3 - 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 93 100 - 93 - 228=23, 1.8/231=22...(22) QD ARG 123 - HA TRP 372 lone 8 100 - 8 - 232/3.0=1 QD ARG 123 - HA TRP 72 lone 8 100 - 8 - 232/3.0=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 84 100 - 84 - 231=20, 1.8/228=15...(22) HA ARG 44 - HA TRP 72 OK 14 57 - 24 - 4.9/1632=11, 1842/4.6=2...(7) HA ARG 44 - HA TRP 372 OK 13 57 - 23 - 4.9/1632=10, 220/4.6=2...(6) QB PRO 40 - HA TRP 372 OK 11 65 - 17 - 1567/4.6=5, ~1550=2...(5) QB PRO 40 - HA TRP 72 OK 11 65 - 17 - 1567/4.6=5, ~1550=2...(5) HD3 ARG 78 - HA TRP 372 lone 6 98 - 6 - HD3 ARG 78 - HA TRP 72 lone 6 98 - 6 - QB TYR 52 - HA TRP 372 lone 3 81 - 3 - QB TYR 52 - HA TRP 72 lone 3 81 - 3 - HB2 ASP 37 - HA TRP 372 lone 0 60 - 1 - HB2 ASP 37 - HA TRP 72 lone 0 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 87 100 - 87 - 231/1.8=19, 3.0/232=16...(22) 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 80 100 - 81 - 232=21, 231/3.0=11...(23) QB PRO 40 - HB2 TRP 372 OK 11 65 - 16 - 1567/3.9=5, ~1550=3...(6) QB PRO 40 - HB2 TRP 72 OK 10 65 - 16 - 1567/3.9=5, ~1550=2...(6) HA ARG 44 - HB2 TRP 72 OK 10 57 - 18 - 4.9/2635=5, 220/3.9=3...(8) HA ARG 44 - HB2 TRP 372 OK 10 57 - 18 - 4.9/2635=5, 220/3.9=3...(8) HD3 ARG 78 - HB2 TRP 372 lone 6 98 - 6 - HD3 ARG 78 - HB2 TRP 72 lone 5 98 - 6 - QB TYR 52 - HB2 TRP 372 lone 2 81 - 3 - QB TYR 52 - HB2 TRP 72 lone 2 81 - 3 - HB2 ASP 37 - HB2 TRP 372 lone 0 60 - 1 - HB2 ASP 37 - HB2 TRP 72 lone 0 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 85 100 - 85 - 227=17, 228/1.8=17...(23) 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 78 100 - 79 - 230=16, 3.0/231=11...(24) QD ARG 123 - HB3 TRP 372 lone 6 100 - 6 - QD ARG 123 - HB3 TRP 72 lone 6 100 - 5 - 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 - 2.9=100 HB2 LEU 73 + HA LEU 373 OK 95 100 - 95 - 3.1/238=18, 1911/3.0=14...(40) QB ALA 116 - HA LEU 373 OK 39 97 - 40 - 8141/3.0=19, 1618/3.9=6...(8) QB ALA 116 - HA LEU 73 OK 38 97 - 39 - 8141/2.9=19, 1618/4.1=5...(8) HG3 GLN 91 - HA LEU 373 OK 13 78 - 17 - 1.8/1404=4, 3215/3.0=2...(6) HG3 GLN 91 - HA LEU 73 OK 11 78 - 13 - 1.8/1404=3, 3215/2.9=1...(5) ?HB3 LEU 73 - HA LEU 373 lone 6 92 - 6 - ?HB3 LEU 73 - HA LEU 73 lone 6 92 - 6 - QG2 THR 56 - HA LEU 373 lone 4 68 - 6 - QG2 THR 56 - HA LEU 73 lone 4 68 - 6 - 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...(23) HG LEU 73 + HA LEU 373 OK 93 100 - 93 - 2.1/238=21, 754/3.0=15...(30) QD2 LEU 93 - HA LEU 373 OK 18 99 - 18 - 241/3.0=2, 1896/3.0=2...(6) QD2 LEU 93 - HA LEU 73 OK 17 99 - 17 - 241/2.9=2, 1896/2.9=2...(5) ?HB3 LEU 73 - HA LEU 373 OK 12 98 - 12 - 754/3.0=3, 1003/3.6=3...(5) ?HB3 LEU 73 - HA LEU 73 OK 11 98 - 11 - 1003/3.6=3, 754/3.0=3...(5) QD1 LEU 45 - HA LEU 373 poor 7 63 - 10 - 4.7/682=3 QD1 LEU 45 - HA LEU 73 poor 6 63 - 10 - 4.7/682=3 QD1 LEU 89 - HA LEU 373 lone 6 73 - 8 - QD1 LEU 89 - HA LEU 73 lone 5 73 - 7 - 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 - 4.1=100 QD1 LEU 73 + HA LEU 373 OK 95 100 - 95 - 2.1/238=23, 1930/3.9=16...(30) QD2 LEU 62 - HA LEU 373 OK 39 100 - 39 - 8208/3.0=8, 1777/3.9=5...(11) QD2 LEU 62 - HA LEU 73 OK 38 100 - 38 - 8208/2.9=8, 2261/4.3=4...(9) HB3 ARG 44 - HA LEU 373 OK 15 93 - 16 - 4.6/682=3, 1777/3.9=2...(6) HB3 ARG 44 - HA LEU 73 OK 13 93 - 14 - 4.6/682=3, 1777/4.1=2...(5) ?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 - 4.1=61, 106/3.0=12...(23) QD2 LEU 73 + HA LEU 373 OK 85 99 - 86 - 1783=16, 106/3.0=12...(33) Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 28 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 - 100 - 2.9=100 HA LEU 73 + HB2 LEU 373 OK 97 100 - 97 - 238/3.1=20, 2.9/1911=16...(40) HD2 ARG 70 - HB2 LEU 373 OK 41 99 - 41 - 2606/4.6=9, 5.2/1905=6...(17) HD2 ARG 70 - HB2 LEU 73 OK 40 99 - 40 - 2606/4.6=9, 5.2/1905=6...(17) HD3 PRO 97 - HB2 LEU 373 OK 21 100 - 21 - 3376/1.8=3, ~3415=2...(10) HD3 PRO 97 - HB2 LEU 73 OK 20 100 - 20 - 3376/1.8=3, ~3415=2...(10) HB2 PHE 50 - HB2 LEU 373 OK 19 73 - 26 - ~279=5, 2013/1.8=5...(9) HB2 PHE 50 - HB2 LEU 73 OK 18 73 - 24 - ~279=5, 2013/1.8=5...(9) QD ARG 103 - HB2 LEU 373 OK 12 98 - 13 - 3561/4.0=2, 1783/3.1=1 QD ARG 103 - HB2 LEU 73 OK 12 98 - 12 - 3561/4.0=2, 1783/3.1=1 HA LEU 73 -?HB3 LEU 373 lone 6 92 - 7 - HA LEU 73 -?HB3 LEU 73 lone 6 92 - 7 - QD ARG 124 - HB2 LEU 373 lone 5 93 - 6 - QD ARG 124 - HB2 LEU 73 lone 5 93 - 5 - QD ARG 46 - HB2 LEU 73 lone 3 85 - 3 - QD ARG 46 - HB2 LEU 373 lone 3 85 - 3 - 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 373 lone 2 89 - 2 - HD2 ARG 70 -?HB3 LEU 73 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 73 lone 1 82 - 1 - QD ARG 124 -?HB3 LEU 373 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 373 lone 1 73 - 1 - QD ARG 46 -?HB3 LEU 73 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, 1896/1.8=15...(39) QD2 LEU 93 - HB2 LEU 373 OK 18 99 - 18 - 236/3.0=2, 1896/1.8=2...(7) QD2 LEU 93 - HB2 LEU 73 OK 17 99 - 17 - 1896/1.8=2, 236/2.9=2...(5) ?HB3 LEU 73 - HB2 LEU 373 OK 12 98 - 12 - 754/4.0=2, 1003/4.6=2...(5) ?HB3 LEU 73 - HB2 LEU 73 OK 11 98 - 11 - 754/4.0=2, 1003/4.6=2...(5) QD1 LEU 89 - HB2 LEU 373 poor 8 73 - 10 - 1931/3.1=1 QD1 LEU 89 - HB2 LEU 73 lone 7 73 - 10 - 1931/3.1=1 QD1 LEU 45 - HB2 LEU 373 lone 6 63 - 9 - QD1 LEU 45 - HB2 LEU 73 lone 6 63 - 9 - 1896/1.8=1 HG LEU 73 -?HB3 LEU 373 lone 5 92 - 5 - 2.1/243=1 HG LEU 73 -?HB3 LEU 73 lone 5 92 - 5 - 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 373 lone 0 62 - 1 - QD1 LEU 89 -?HB3 LEU 73 lone 0 62 - 1 - QD1 LEU 45 -?HB3 LEU 373 lone 0 52 - 0 - QD1 LEU 45 -?HB3 LEU 73 lone 0 52 - 0 - Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 4 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 96 100 - 96 - 1930/3.1=17, 2.1/243=15...(41) QD2 LEU 62 + HB2 LEU 373 OK 56 100 - 56 - 8208=8, 2.1/8301=7...(18) QD2 LEU 62 + HB2 LEU 73 OK 55 100 - 55 - 8208=8, 2.1/8301=7...(18) HB3 ARG 44 - HB2 LEU 373 OK 11 93 - 12 - 1777/3.1=2, 237/3.0=1...(4) HB3 ARG 44 - HB2 LEU 73 OK 10 93 - 11 - 1777/3.1=2, 1895/1.8=1 QD2 LEU 62 -?HB3 LEU 73 lone 8 90 - 9 - 8208=2, 2.1/8301=1 QD2 LEU 62 -?HB3 LEU 373 lone 8 90 - 9 - 8208=2, 2.1/8301=1 QD1 LEU 73 -?HB3 LEU 373 lone 6 92 - 6 - 2.1/243=1 QD1 LEU 73 -?HB3 LEU 73 lone 6 92 - 6 - 2.1/243=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 373 lone 0 39 - 1 - ?HB3 LEU 73 - HB2 LEU 73 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...(42) QD2 LEU 73 -?HB3 LEU 373 lone 5 89 - 5 - QD2 LEU 73 -?HB3 LEU 73 lone 5 89 - 5 - 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 61 100 - 61 - 247=12, 2.9/1006=8...(19) HG2 PRO 109 - HA PRO 375 OK 22 89 - 25 - 2.3/2692=8, ~2696=5...(10) HG2 PRO 109 - HA PRO 75 OK 22 89 - 25 - 2.3/2692=8, ~2696=5...(10) HB2 PRO 112 - HA PRO 375 OK 10 98 - 10 - 2686/3.6=2, 3802/4.8=1...(4) HB2 PRO 112 - HA PRO 75 poor 10 98 - 10 - 2686/3.6=2, 2.3/2693=1...(4) QB GLN 105 - HA PRO 375 lone 4 99 - 4 - 3.7/2714=1 QB GLN 105 - HA PRO 75 lone 4 99 - 4 - 3.7/2714=1 HG3 PRO 97 - HA PRO 375 lone 1 97 - 1 - HG3 PRO 97 - HA PRO 75 lone 1 97 - 1 - HG3 PRO 98 - HA PRO 375 lone 1 95 - 1 - HG3 PRO 98 - HA PRO 75 lone 1 95 - 1 - QG PRO 126 - HA PRO 375 lone 1 81 - 1 - QG PRO 126 - HA PRO 75 lone 1 81 - 1 - HB3 PRO 58 - HA PRO 375 lone 1 93 - 1 - HB3 PRO 58 - HA PRO 75 lone 1 93 - 1 - HB3 PRO 38 - HA PRO 375 lone 1 98 - 1 - QB GLU 114 - HA PRO 375 lone 1 71 - 1 - HB3 PRO 38 - HA PRO 75 lone 1 98 - 1 - QB GLU 114 - HA PRO 75 lone 1 71 - 1 - QB GLN 59 - HA PRO 375 lone 0 81 - 1 - QB GLN 59 - HA PRO 75 lone 0 81 - 1 - HG3 PRO 40 - HA PRO 375 lone 0 78 - 0 - HG3 PRO 40 - HA PRO 75 lone 0 78 - 0 - Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 2 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 68 100 - 68 - 2.0/247=11, 2698=11...(20) HB2 PRO 109 - HA PRO 375 OK 31 100 - 32 - 1.8/2692=10, ~2696=7...(10) HB2 PRO 109 - HA PRO 75 OK 31 100 - 31 - 1.8/2692=10, ~2696=7...(10) QB GLU 76 - HA PRO 375 OK 29 100 - 29 - 2738/3.6=12, 3.2/2717=8...(8) QB ARG 70 - HA PRO 375 OK 25 99 - 25 - 2.5/2676=6, 2583/3.6=4...(10) QB ARG 70 - HA PRO 75 OK 25 99 - 25 - 2.5/2676=6, 2583/3.6=3...(10) QB GLU 76 - HA PRO 75 OK 15 100 - 15 - ~2719=6, 2685/3.6=2...(6) HG LEU 93 - HA PRO 375 OK 11 97 - 11 - 2698=2, 2702/3.6=1...(5) HG LEU 93 - HA PRO 75 OK 11 97 - 11 - 2698=2, 2702/3.6=1...(4) QB ARG 123 - HA PRO 375 lone 8 95 - 8 - 4.0/608=1 QB ARG 123 - HA PRO 75 lone 7 95 - 8 - 4.0/608=1 HB2 ARG 103 - HA PRO 375 lone 3 98 - 3 - HB2 ARG 103 - HA PRO 75 lone 2 98 - 2 - HB3 PRO 126 - HA PRO 375 lone 2 100 - 2 - HB3 PRO 126 - HA PRO 75 lone 2 100 - 2 - HB3 PRO 98 - HA PRO 375 lone 2 100 - 1 - HB3 PRO 98 - HA PRO 75 lone 2 100 - 1 - HB VAL 104 - HA PRO 75 lone 1 81 - 2 - QB GLN 82 - HA PRO 375 lone 1 96 - 1 - QB GLN 82 - HA PRO 75 lone 1 96 - 1 - HB VAL 104 - HA PRO 375 lone 1 81 - 2 - HB3 GLU 60 - HA PRO 375 lone 1 87 - 1 - HB2 GLU 53 - HA PRO 375 lone 1 95 - 1 - HB2 GLU 53 - HA PRO 75 lone 1 95 - 1 - HB3 GLU 60 - HA PRO 75 lone 1 87 - 1 - HB2 GLU 81 - HA PRO 375 lone 0 65 - 1 - HB2 GLU 81 - HA PRO 75 lone 0 65 - 1 - 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 66 100 - 66 - 245=13, 1006/2.9=9...(19) HA ARG 124 - QB PRO 375 OK 18 89 - 20 - 3.0/2696=3, 2698/2.0=2...(10) HA ARG 124 - QB PRO 75 OK 17 89 - 19 - 3.0/2696=3, 2698/2.0=2...(10) HA GLN 107 - QB PRO 375 lone 7 78 - 9 - 1006/2.9=2, 1005/2.9=2 HA GLN 107 - QB PRO 75 lone 7 78 - 9 - 1006/2.9=2, 1005/2.9=2 HA ARG 123 - QB PRO 375 lone 6 76 - 8 - 1006/2.9=1, 1005/2.9=1 HA ARG 123 - QB PRO 75 lone 6 76 - 7 - 1006/2.9=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 34 100 - 34 - 2.2/2686=3, 3.5/247=3...(23) HB2 PRO 109 - QB PRO 375 OK 18 100 - 18 - 1.8/2696=5, 477=2, ~2692=2 HB2 PRO 109 - QB PRO 75 OK 18 100 - 18 - 1.8/2696=5, 477=2, ~2692=2 QB ARG 70 - QB PRO 375 OK 17 99 - 17 - 2583/2.9=1, ~2688=1...(7) QB ARG 70 - QB PRO 75 OK 17 99 - 17 - 2583/2.9=1, ~2688=1...(7) QB GLU 76 - QB PRO 375 OK 14 100 - 14 - 2738/3.8=3, ~2705=2...(6) QB GLU 76 - QB PRO 75 lone 9 100 - 9 - ~2719=3, ~2705=1 HG LEU 93 - QB PRO 375 lone 6 97 - 6 - HG LEU 93 - QB PRO 75 lone 6 97 - 6 - QB ARG 123 - QB PRO 375 lone 4 95 - 4 - QB ARG 123 - QB PRO 75 lone 3 95 - 4 - HB2 ARG 103 - QB PRO 375 lone 1 98 - 1 - HB2 ARG 103 - QB PRO 75 lone 1 98 - 1 - HB3 PRO 98 - QB PRO 375 lone 1 100 - 1 - HB3 PRO 98 - QB PRO 75 lone 1 100 - 1 - HB3 PRO 126 - QB PRO 375 lone 1 100 - 1 - HB3 PRO 126 - 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 0 87 - 0 - HB3 GLU 60 - QB PRO 75 lone 0 87 - 0 - QB GLN 82 - QB PRO 375 lone 0 96 - 0 - QB GLN 82 - QB PRO 75 lone 0 96 - 0 - HB2 GLU 53 - QB PRO 375 lone 0 95 - 0 - HB2 GLU 53 - QB PRO 75 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 53 100 - 54 - 258=9, 2.5/2743=7...(20) QG PRO 75 - HA GLU 376 OK 19 100 - 19 - 4.8/2736=4, 2719/2.9=3...(7) QG PRO 75 - HA GLU 76 OK 15 100 - 15 - 2719/3.0=6, ~2705=3...(5) HB2 PRO 109 - HA GLU 376 lone 5 100 - 5 - ~1014=2 HB2 PRO 109 - HA GLU 76 lone 5 100 - 5 - ~1014=2 QB ARG 70 - HA GLU 376 lone 4 96 - 4 - QB ARG 70 - HA GLU 76 lone 4 96 - 4 - HB2 ARG 103 - HA GLU 376 lone 2 100 - 2 - HB2 ARG 103 - HA GLU 76 lone 2 100 - 2 - HB3 GLU 60 - HA GLU 376 lone 2 93 - 2 - HB3 GLU 60 - HA GLU 76 lone 2 93 - 2 - HG LEU 93 - HA GLU 376 lone 2 99 - 2 - QB ARG 123 - HA GLU 376 lone 2 89 - 2 - HG LEU 93 - HA GLU 76 lone 2 99 - 2 - QB ARG 123 - HA GLU 76 lone 2 89 - 2 - HB3 PRO 126 - HA GLU 376 lone 1 98 - 1 - HB3 PRO 126 - HA GLU 76 lone 1 98 - 1 - HB3 PRO 98 - HA GLU 76 lone 1 100 - 1 - HB3 PRO 98 - HA GLU 376 lone 1 100 - 1 - HB VAL 104 - HA GLU 376 lone 0 71 - 1 - HB VAL 104 - HA GLU 76 lone 0 71 - 1 - QB GLN 82 - HA GLU 76 lone 0 99 - 0 - QB GLN 82 - HA GLU 376 lone 0 99 - 0 - HB2 GLU 53 - HA GLU 376 lone 0 89 - 0 - HB2 GLU 53 - HA GLU 76 lone 0 89 - 0 - QB GLU 54 - HA GLU 76 lone 0 65 - 0 - QB GLU 54 - HA GLU 376 lone 0 65 - 0 - HB2 GLU 81 - HA GLU 76 lone 0 76 - 0 - HB2 GLU 81 - HA GLU 376 lone 0 76 - 0 - HB2 GLU 113 - HA GLU 376 lone 0 68 - 0 - HB2 GLU 113 - HA GLU 76 lone 0 68 - 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 71 100 - 72 - 252=12, 2743/2.5=10...(20) HA LEU 86 - QB GLU 376 lone 8 100 - 8 - 3087/4.0=2, 309/3.3=1 HA LEU 86 - QB GLU 76 lone 8 100 - 8 - 3087/3.9=2, 309/3.2=1 HA ARG 103 - QB GLU 376 lone 4 97 - 4 - HA ARG 103 - QB GLU 76 lone 3 97 - 3 - HA2 GLY 57 - QB GLU 376 lone 3 92 - 3 - HA2 GLY 57 - QB GLU 76 lone 3 92 - 3 - HA GLU 67 - QB GLU 376 lone 2 85 - 3 - HA GLU 67 - QB GLU 76 lone 2 85 - 2 - HA LEU 118 - QB GLU 376 lone 2 100 - 2 - HA LEU 118 - QB GLU 76 lone 2 100 - 2 - HA3 GLY 39 - QB GLU 376 lone 1 87 - 1 - HA3 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 61 100 - 61 - 266=14, 2.1/670=8...(25) HG3 PRO 58 - HA VAL 377 lone 7 100 - 7 - 2.3/2148=1, 2.3/2151=1 HG3 PRO 58 - HA VAL 77 lone 7 100 - 7 - 2.3/2148=1, 2.3/2151=1 HB2 MET 83 - HA VAL 377 lone 4 60 - 7 - 4.1/1644=1 HB2 MET 83 - HA VAL 77 lone 4 60 - 6 - HB2 LEU 68 - HA VAL 377 lone 2 60 - 4 - HB2 LEU 68 - HA VAL 77 lone 2 60 - 4 - 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 - 1 - HG3 GLU 81 - HA VAL 77 lone 1 60 - 1 - Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 4 out of 20 assignments used, quality = 0.99: * QG1 VAL 77 + HA VAL 77 OK 88 100 - 88 - 3.2=84, 2763/3.0=6...(8) QG2 VAL 77 + HA VAL 77 OK 80 89 - 90 - 3.2=84, 2.1/672=11...(9) QG1 VAL 77 + HA VAL 377 OK 55 100 - 55 - 672=11, 2.1/263=9...(23) QG2 VAL 77 + HA VAL 377 OK 48 89 - 55 - 670=10, 2.1/263=9...(22) QG1 VAL 88 - HA VAL 377 lone 6 100 - 6 - 672=1 QG1 VAL 88 - HA VAL 77 lone 6 100 - 6 - 672=1 QD2 LEU 86 - HA VAL 377 lone 4 95 - 4 - 3079/3.6=2 QD2 LEU 86 - HA VAL 77 lone 4 95 - 4 - 3079/3.6=2 HB3 LEU 96 - HA VAL 377 lone 3 89 - 3 - HB3 LEU 96 - HA VAL 77 lone 3 89 - 3 - QG2 ILE 100 - HA VAL 377 lone 3 100 - 2 - QG2 ILE 100 - HA VAL 77 lone 3 100 - 2 - QD1 ILE 100 - HA VAL 377 lone 2 76 - 2 - QD1 ILE 100 - HA VAL 77 lone 2 76 - 2 - QD2 LEU 118 - HA VAL 377 lone 1 96 - 1 - 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 LEU 118 - HA VAL 377 lone 0 60 - 0 - QD1 LEU 118 - HA VAL 77 lone 0 60 - 0 - Peak 265 from c13no.peaks (0.88, 4.42, 62.23 ppm; 3.02 A): 4 out of 22 assignments used, quality = 0.99: * QG2 VAL 77 + HA VAL 77 OK 90 100 - 90 - 3.2=84, 2.1/672=11...(10) QG1 VAL 77 + HA VAL 77 OK 78 89 - 88 - 3.2=84, 1028/3.0=6...(8) QG2 VAL 77 + HA VAL 377 OK 56 100 - 56 - 670=11, 2.1/263=9...(22) QG1 VAL 77 + HA VAL 377 OK 48 89 - 54 - 672=10, 2.1/263=9...(23) QG1 VAL 88 - HA VAL 377 lone 5 81 - 6 - 672=1 QG1 VAL 88 - HA VAL 77 lone 5 81 - 6 - 672=1 QD2 LEU 86 - HA VAL 377 lone 5 100 - 5 - 3079/3.6=2 QD2 LEU 86 - HA VAL 77 lone 4 100 - 5 - 3079/3.6=2 QD1 ILE 100 - HA VAL 377 lone 3 99 - 3 - QD1 ILE 100 - HA VAL 77 lone 3 99 - 3 - 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 1 93 - 1 - QQG VAL 104 - HA VAL 77 lone 1 93 - 1 - QD2 LEU 122 - HA VAL 377 lone 1 87 - 1 - QD2 LEU 122 - HA VAL 77 lone 1 87 - 1 - QD1 LEU 122 - HA VAL 377 lone 1 89 - 1 - 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 0 60 - 1 - QD2 LEU 118 - HA VAL 77 lone 0 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=16, 670/2.1=8...(25) HA SER 79 - HB VAL 377 poor 9 83 - 11 - ~2766=3, 670/2.1=1...(5) HA SER 79 - HB VAL 77 poor 9 83 - 11 - ~2766=2, 670/2.1=1...(5) HA PHE 47 - HB VAL 377 lone 5 100 - 5 - HA PHE 47 - HB VAL 77 lone 5 100 - 5 - HB2 SER 79 - HB VAL 377 lone 4 83 - 5 - ~1735=1 HB2 SER 79 - HB VAL 77 lone 4 83 - 5 - ~1735=1 HA PRO 126 - HB VAL 377 lone 3 96 - 3 - HA PRO 126 - HB VAL 77 lone 3 96 - 3 - HA3 GLY 57 - HB VAL 377 lone 3 100 - 3 - HA3 GLY 57 - HB VAL 77 lone 3 100 - 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 38 100 - 39 - 2778=6, 2.1/1732=6...(17) QG2 VAL 77 - HB VAL 377 OK 35 89 - 40 - 1732=8, 3.2/263=5...(17) QG1 VAL 88 - HB VAL 377 lone 6 100 - 6 - ~2777=1 QG1 VAL 88 - HB VAL 77 lone 6 100 - 6 - ~2777=1 QD2 LEU 86 - HB VAL 77 lone 5 95 - 5 - QD2 LEU 86 - HB VAL 377 lone 5 95 - 5 - HB3 LEU 96 - HB VAL 377 lone 3 89 - 3 - HB3 LEU 96 - HB VAL 77 lone 3 89 - 3 - QG2 ILE 100 - HB VAL 377 lone 2 100 - 2 - QG2 ILE 100 - HB VAL 77 lone 2 100 - 2 - QD1 ILE 100 - HB VAL 77 lone 2 76 - 2 - QD1 ILE 100 - HB VAL 377 lone 2 76 - 2 - QD2 LEU 118 - HB VAL 377 lone 1 96 - 1 - QD2 LEU 118 - HB VAL 77 lone 1 96 - 1 - ?HB3 LEU 73 - HB VAL 377 lone 1 100 - 1 - ?HB3 LEU 73 - HB VAL 77 lone 1 100 - 1 - QD1 LEU 118 - HB VAL 377 lone 0 60 - 0 - QD1 LEU 118 - HB VAL 77 lone 0 60 - 0 - Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.67 A): 2 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 41 100 - 42 - 1732=9, 3.2/263=5...(17) QG1 VAL 77 - HB VAL 377 OK 33 89 - 38 - 2.1/1732=6, 2778=6...(17) QD2 LEU 86 - HB VAL 77 lone 5 100 - 6 - QD2 LEU 86 - HB VAL 377 lone 5 100 - 5 - QG1 VAL 88 - HB VAL 377 lone 5 81 - 6 - ~2777=1 QG1 VAL 88 - HB VAL 77 lone 5 81 - 6 - ~2777=1 QD1 ILE 100 - HB VAL 77 lone 2 99 - 2 - QD1 ILE 100 - HB VAL 377 lone 2 99 - 2 - QG2 ILE 100 - HB VAL 377 lone 2 93 - 2 - QG2 ILE 100 - HB VAL 77 lone 2 93 - 2 - 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 377 lone 1 100 - 1 - ?HB3 LEU 73 - HB VAL 77 lone 1 100 - 1 - QD2 LEU 118 - HB VAL 377 lone 0 60 - 1 - QD2 LEU 118 - HB VAL 77 lone 0 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 87 100 - 87 - 1.8/1201=12, 2.9/2787=12...(31) HB3 ARG 108 - HA ARG 378 OK 22 99 - 22 - 2782/3.0=3, 2.5/1201=3...(12) HB3 ARG 108 - HA ARG 78 OK 21 99 - 21 - 2782/3.0=3, 2.5/1201=2...(11) 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 4 95 - 4 - HB3 LEU 87 - HA ARG 78 lone 4 95 - 4 - QB GLN 91 - HA ARG 378 lone 1 87 - 1 - QB GLN 91 - HA ARG 78 lone 1 87 - 1 - 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 = 0.97: * HG2 ARG 78 + HA ARG 78 OK 85 100 - 85 - 4.1=66, 2816/3.0=16...(16) HG2 ARG 78 + HA ARG 378 OK 81 100 - 81 - 1.8/1209=12, 2816/3.0=11...(34) QE MET 83 - HA ARG 378 OK 36 100 - 37 - 1645/3.0=9, 1642/4.9=6...(14) QE MET 83 - HA ARG 78 OK 34 100 - 35 - 1645/3.0=8, 1642/5.4=5...(13) HB2 ARG 108 - HA ARG 378 OK 18 100 - 18 - 1.8/271=3, 2.5/1201=2...(10) HB2 ARG 108 - HA ARG 78 OK 17 100 - 17 - 1.8/271=3, 2.5/1201=2...(10) HB2 LEU 86 - HA ARG 378 lone 9 100 - 9 - 1034/3.6=1, ~300=1 HB2 LEU 86 - HA ARG 78 lone 9 100 - 9 - 1034/3.6=1, ~300=1 QD LYS 80 - HA ARG 378 poor 8 65 - 12 - 2878/3.0=2, 1034/3.6=1...(6) QD LYS 80 - HA ARG 78 poor 7 65 - 11 - 2878/3.0=1, 2.5/273=1...(4) QB LEU 84 - HA ARG 378 lone 6 95 - 6 - 3013/2.9=1 QB LEU 84 - HA ARG 78 lone 6 95 - 6 - 3013/3.0=1 HB3 GLU 53 - HA ARG 378 lone 4 78 - 5 - HB3 GLU 53 - HA ARG 78 lone 4 78 - 4 - QB ARG 48 - HA ARG 378 lone 3 93 - 4 - QB ARG 48 - HA ARG 78 lone 3 93 - 3 - HB2 LEU 62 - HA ARG 378 lone 3 90 - 3 - 4.0/875=2 HB2 LEU 62 - HA ARG 78 lone 3 90 - 3 - 4.0/875=2 HG2 ARG 70 - HA ARG 378 lone 3 73 - 3 - HG3 PRO 109 - HA ARG 378 lone 3 83 - 3 - HG2 ARG 70 - HA ARG 78 lone 2 73 - 3 - HG3 PRO 109 - HA ARG 78 lone 2 83 - 3 - HB3 ARG 74 - HA ARG 378 lone 1 60 - 2 - HB3 ARG 74 - HA ARG 78 lone 1 60 - 2 - HB2 LEU 45 - HA ARG 378 lone 1 95 - 1 - HB2 LEU 45 - HA ARG 78 lone 1 95 - 1 - HG3 ARG 123 - HA ARG 378 lone 1 90 - 1 - HG3 ARG 123 - HA ARG 78 lone 1 90 - 1 - HB3 GLU 41 - HA ARG 378 lone 1 65 - 1 - HB3 GLU 41 - HA ARG 78 lone 1 65 - 1 - HG3 ARG 103 - HA ARG 378 lone 1 71 - 1 - HG3 ARG 103 - HA ARG 78 lone 1 71 - 1 - ?HB3 LEU 73 - HA ARG 378 lone 0 27 - 0 - ?HB3 LEU 73 - HA ARG 78 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 = 0.99: * HD2 ARG 78 + HA ARG 78 OK 93 100 - 93 - 5.4=72, 3.0/1209=17...(18) HD2 ARG 78 + HA ARG 378 OK 93 100 - 93 - 3.0/2787=17, 3.0/2789=14...(27) HE2 LYS 80 - HA ARG 378 OK 21 87 - 24 - 1029/3.6=4, 2871/3.0=3...(10) HE2 LYS 80 - HA ARG 78 OK 19 87 - 22 - 1029/3.6=4, 2871/3.0=3...(9) HB3 PHE 92 - HA ARG 378 lone 8 96 - 8 - 4.4/110=2 HD2 ARG 66 - HA ARG 378 poor 8 68 - 11 - 1029/3.6=1, 2819/3.7=1 HB3 PHE 92 - HA ARG 78 lone 8 96 - 8 - 4.4/110=2 HD2 ARG 66 - HA ARG 78 poor 8 68 - 11 - 1029/3.6=1, 2819/4.1=1 HD3 ARG 66 - HA ARG 378 poor 7 71 - 10 - 2839/3.6=1, 2784/3.0=1 HD3 ARG 66 - HA ARG 78 lone 7 71 - 10 - 2839/3.6=1, 2784/3.0=1 HB2 CYS 49 - HA ARG 378 lone 5 87 - 6 - 2007/2.9=1 HB2 CYS 49 - HA ARG 78 lone 5 87 - 5 - 2007/3.0=1 HB3 PHE 47 - HA ARG 378 lone 1 63 - 1 - HB3 PHE 47 - HA ARG 78 lone 1 63 - 1 - 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 - 5.4=100 HD3 ARG 78 + HA ARG 378 OK 96 100 - 97 - 3.0/2787=20, 2798/3.0=17...(28) QB TYR 52 - HA ARG 378 OK 19 96 - 20 - 2.1/42=3, 3.9/46=2...(8) QB TYR 52 - HA ARG 78 OK 19 96 - 20 - 2.1/42=3, 3.9/46=2...(8) HB3 TRP 72 - HA ARG 378 OK 12 98 - 13 - 1021/2.9=2, 279/3.0=2...(6) HB3 TRP 72 - HA ARG 78 OK 12 98 - 12 - 1021/3.0=2, 1030/3.6=2...(6) 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 97 100 - 97 - 2785/1.8=19, 2787/2.9=18...(31) HA PRO 58 - HB2 ARG 378 lone 4 78 - 5 - 298/4.0=1 HA PRO 58 - HB2 ARG 78 lone 4 78 - 5 - 298/4.1=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 - 2.9=100 HG2 ARG 78 + HB2 ARG 378 OK 94 100 - 94 - 2816=17, 1.8/2821=14...(42) QE MET 83 + HB2 ARG 378 OK 47 100 - 48 - 1645/1.8=12, 1642/3.8=10...(13) QE MET 83 + HB2 ARG 78 OK 46 100 - 46 - 1645/1.8=12, 1642/3.9=9...(13) HB2 ARG 108 - HB2 ARG 378 OK 24 100 - 24 - 2.5/1286=4, ~2782=3...(13) HB2 ARG 108 - HB2 ARG 78 OK 23 100 - 23 - 2.5/1286=4, ~2782=2...(12) HB2 LEU 86 - HB2 ARG 78 OK 14 100 - 14 - ~2786=2, ~2817=2...(8) HB2 LEU 86 - HB2 ARG 378 OK 14 100 - 14 - ~2786=2, ~2817=2...(8) QD LYS 80 - HB2 ARG 378 OK 13 65 - 20 - 2878/1.8=2, ~2872=2...(8) QD LYS 80 - HB2 ARG 78 OK 12 65 - 18 - 2878/1.8=2, ~2872=2...(7) QB LEU 84 - HB2 ARG 378 lone 9 95 - 9 - 3013/4.0=1, ~2824=1 QB LEU 84 - HB2 ARG 78 lone 8 95 - 9 - 3013/4.1=1, ~2824=1 HB3 GLU 53 - HB2 ARG 378 lone 7 78 - 8 - 2814/2.9=1 HB3 GLU 53 - HB2 ARG 78 lone 6 78 - 8 - 2814/2.9=1 QB ARG 48 - HB2 ARG 378 lone 5 93 - 5 - QB ARG 48 - HB2 ARG 78 lone 5 93 - 5 - HG2 ARG 70 - HB2 ARG 378 lone 4 73 - 5 - HG2 ARG 70 - HB2 ARG 78 lone 3 73 - 5 - HG3 ARG 123 - HB2 ARG 378 lone 3 90 - 3 - 4.9/2828=2 HG3 ARG 123 - HB2 ARG 78 lone 2 90 - 3 - 4.9/2828=2 HG3 PRO 109 - HB2 ARG 378 lone 2 83 - 3 - HG3 PRO 109 - HB2 ARG 78 lone 2 83 - 3 - HB2 LEU 62 - HB2 ARG 378 lone 2 90 - 2 - HB2 LEU 62 - HB2 ARG 78 lone 2 90 - 2 - HB3 ARG 74 - HB2 ARG 378 lone 1 60 - 2 - HB3 ARG 74 - HB2 ARG 78 lone 1 60 - 2 - HB2 LEU 45 - HB2 ARG 378 lone 1 95 - 1 - HB2 LEU 45 - HB2 ARG 78 lone 1 95 - 1 - HB3 GLU 41 - HB2 ARG 378 lone 1 65 - 1 - HB3 GLU 41 - HB2 ARG 78 lone 1 65 - 1 - 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 - 3.9=100 HD2 ARG 78 + HB2 ARG 378 OK 97 100 - 97 - 1.8/2798=18, 3.0/2821=17...(30) HE2 LYS 80 - HB2 ARG 378 OK 26 87 - 30 - 1029/4.7=4, 2871/1.8=4...(11) HE2 LYS 80 - HB2 ARG 78 OK 24 87 - 27 - 2871/1.8=4, ~2872=4...(10) HD2 ARG 66 - HB2 ARG 378 OK 11 68 - 15 - 2839/4.7=1, 2819/2.9=1...(8) HD3 ARG 66 - HB2 ARG 378 OK 10 71 - 15 - 2784/1.8=2, 2839/4.7=1...(5) HD2 ARG 66 - HB2 ARG 78 OK 10 68 - 15 - 1029/4.7=2, 2819/2.9=1...(7) HD3 ARG 66 - HB2 ARG 78 OK 10 71 - 14 - 2784/1.8=2, 2839/4.7=1...(5) HB3 PHE 92 - HB2 ARG 378 lone 7 96 - 7 - 273/3.0=1 HB3 PHE 92 - HB2 ARG 78 lone 7 96 - 7 - 273/3.0=1 HB2 CYS 49 - HB2 ARG 378 lone 6 87 - 7 - 4.0/2826=1, 2007/4.0=1 HB2 CYS 49 - HB2 ARG 78 lone 6 87 - 7 - 4.0/2826=1, 2007/4.1=1 HB3 PHE 47 - HB2 ARG 378 lone 1 63 - 2 - HB3 PHE 47 - HB2 ARG 78 lone 1 63 - 2 - 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 - 3.9=100 HD3 ARG 78 + HB2 ARG 378 OK 97 100 - 97 - 2798=18, 3.0/2821=17...(29) QB TYR 52 - HB2 ARG 378 OK 15 96 - 16 - 274/3.0=2, ~42=2...(7) QB TYR 52 - HB2 ARG 78 OK 15 96 - 15 - 274/3.0=2, ~42=2...(8) HB3 TRP 72 - HB2 ARG 378 OK 11 98 - 12 - 1021/4.0=2, 2781/1.8=2...(6) HB3 TRP 72 - HB2 ARG 78 OK 11 98 - 11 - 2781/1.8=2, 1021/4.1=2...(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=13, 2886/3.0=11...(38) QB ARG 66 - HA LYS 380 OK 24 96 - 25 - 185=3, 2850/3.0=2...(7) QB ARG 66 - HA LYS 80 OK 23 96 - 25 - 185=3, 2850/3.0=2...(7) QB ALA 61 - HA LYS 380 poor 10 83 - 12 - 8143/3.9=3 QB ALA 61 - HA LYS 80 poor 9 83 - 11 - 8143/4.1=3 HB3 PRO 109 - HA LYS 380 lone 7 95 - 7 - HB3 PRO 109 - HA LYS 80 lone 6 95 - 7 - HG LEU 96 - HA LYS 380 lone 4 100 - 4 - HG LEU 96 - HA LYS 80 lone 4 100 - 4 - HB2 ARG 124 - HA LYS 380 lone 2 73 - 2 - 4.3/2903=1 HB2 ARG 124 - HA LYS 80 lone 1 73 - 2 - 4.3/2903=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 = 0.97: * HG2 LYS 80 + HA LYS 80 OK 85 100 - 85 - 4.1=75, 1.8/730=13...(8) HG2 LYS 80 + HA LYS 380 OK 82 100 - 82 - 1.8/730=13, 3.0/729=11...(28) HG LEU 45 - HA LYS 380 OK 22 99 - 22 - 2.1/2861=3, 2887/3.0=3...(8) HG LEU 45 - HA LYS 80 OK 21 99 - 21 - 2887/3.0=3, 288/3.0=3...(7) QB ALA 43 - HA LYS 380 poor 10 95 - 10 - 1626/3.0=5, 2.9/2905=1 QB ALA 43 - HA LYS 80 lone 9 95 - 10 - 1626/3.0=5, 2887/3.0=1 QB ALA 95 - HA LYS 380 lone 7 97 - 7 - 3310/3.0=1 QB ALA 95 - HA LYS 80 lone 6 97 - 6 - QG ARG 48 - HA LYS 380 lone 2 100 - 2 - QG ARG 48 - HA LYS 80 lone 2 100 - 2 - QG ARG 46 - HA LYS 380 lone 1 71 - 1 - QG ARG 46 - HA LYS 80 lone 1 71 - 1 - ?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 89 100 - 89 - 2.5/730=11, 2.5/283=10...(39) * QD LYS 80 + HA LYS 80 OK 86 100 - 86 - 4.4=61, 2.5/730=11...(17) QB LEU 84 - HA LYS 380 OK 24 93 - 26 - 3.2/2904=6, 8248=4...(9) QB LEU 84 - HA LYS 80 OK 22 93 - 23 - 3.2/2904=5, 8248=4...(7) HB2 LEU 45 - HA LYS 380 OK 20 93 - 22 - 3.0/283=2, 3.1/2861=2...(11) HB2 LEU 45 - HA LYS 80 OK 19 93 - 21 - 3.0/283=2, 3.1/2861=2...(11) HB2 LEU 62 - HA LYS 380 OK 13 97 - 13 - 289/3.0=1 HB2 LEU 62 - HA LYS 80 OK 12 97 - 12 - 289/3.0=1 HG2 ARG 78 - HA LYS 380 OK 10 65 - 16 - 1.8/729=2, 3.0/285=1...(6) HG2 ARG 78 - HA LYS 80 poor 9 65 - 14 - 1.8/729=2, 3.0/285=1...(4) HG3 PRO 109 - HA LYS 380 lone 6 99 - 6 - HG3 PRO 109 - HA LYS 80 lone 5 99 - 5 - HG LEU 89 - HA LYS 380 lone 5 97 - 5 - 2.1/2861=1 HG LEU 89 - HA LYS 80 lone 5 97 - 5 - 2.1/2861=1 HG2 ARG 70 - HA LYS 380 lone 2 100 - 2 - HG2 ARG 70 - HA LYS 80 lone 2 100 - 2 - HB2 LEU 86 - HA LYS 380 lone 2 76 - 2 - HB2 LEU 86 - HA LYS 80 lone 2 76 - 2 - HB2 ARG 108 - HA LYS 380 lone 1 78 - 1 - HB2 ARG 108 - HA LYS 80 lone 1 78 - 1 - HG3 ARG 103 - HA LYS 380 lone 1 100 - 1 - HG3 ARG 103 - HA LYS 80 lone 1 100 - 1 - HG3 ARG 123 - HA LYS 380 lone 1 97 - 1 - HG3 ARG 123 - HA LYS 80 lone 1 97 - 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 = 0.99: HE2 LYS 80 + HA LYS 380 OK 94 100 - 94 - 1.8/731=19, 2893/3.0=14...(27) * HE2 LYS 80 + HA LYS 80 OK 89 100 - 89 - 6.5=39, 1.8/731=18...(20) HD2 ARG 66 - HA LYS 380 OK 33 99 - 33 - 3.2/282=3, 290/3.0=3...(15) HD2 ARG 66 - HA LYS 80 OK 32 99 - 32 - 3.2/282=3, 290/3.0=3...(14) HD2 ARG 78 - HA LYS 380 OK 24 87 - 28 - 1039/3.0=2, 3.0/729=2...(16) HD2 ARG 78 - HA LYS 80 OK 22 87 - 25 - 1044/3.6=2, 1039/2.9=2...(13) HB2 PHE 92 - HA LYS 380 lone 7 81 - 9 - HB2 PHE 92 - HA LYS 80 lone 7 81 - 8 - HB2 CYS 49 - HA LYS 380 lone 5 100 - 5 - HB2 CYS 49 - HA LYS 80 lone 4 100 - 4 - 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 - 729/1.8=17, 282=15...(37) HA ARG 66 - HB2 LYS 380 OK 29 97 - 30 - 182=3, 739/1.8=2...(16) HA ARG 66 - HB2 LYS 80 OK 28 97 - 29 - 182=3, 739/1.8=2...(16) HA LEU 62 - HB2 LYS 380 OK 19 98 - 19 - 4.0/8302=2, 4.0/8209=2...(7) HA LEU 62 - HB2 LYS 80 OK 18 98 - 19 - 4.0/8302=2, 4.0/8209=2...(7) HA LEU 45 - HB2 LYS 380 OK 15 65 - 23 - 4.0/2860=3, 4.3/288=3...(10) HA LEU 45 - HB2 LYS 80 OK 15 65 - 23 - 4.0/2860=3, 4.3/288=3...(10) HA LEU 84 - HB2 LYS 380 OK 14 65 - 21 - ~2904=5, 4.0/2860=2...(9) HA LEU 84 - HB2 LYS 80 OK 13 65 - 19 - ~2904=4, 4.0/2860=2...(8) HD2 PRO 97 - HB2 LYS 380 OK 10 63 - 16 - ~3394=3, ~2882=2...(4) HD2 PRO 97 - HB2 LYS 80 poor 10 63 - 16 - ~3394=3, ~2882=2...(4) HA GLU 113 - HB2 LYS 380 lone 9 99 - 9 - 3825/4.7=2 HA GLU 113 - HB2 LYS 80 lone 9 99 - 9 - 3825/4.7=2 HD3 PRO 112 - HB2 LYS 380 lone 8 90 - 9 - HD3 PRO 112 - HB2 LYS 80 lone 8 90 - 9 - HA3 GLY 94 - HB2 LYS 380 lone 5 100 - 5 - HA3 GLY 94 - HB2 LYS 80 lone 5 100 - 5 - HA VAL 104 - HB2 LYS 380 lone 3 99 - 3 - HA VAL 104 - HB2 LYS 80 lone 3 99 - 3 - HD3 PRO 58 - HB2 LYS 380 lone 2 71 - 2 - HD3 PRO 58 - HB2 LYS 80 lone 2 71 - 2 - HA2 GLY 110 - HB2 LYS 380 lone 1 60 - 2 - HA2 GLY 110 - HB2 LYS 80 lone 1 60 - 2 - 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 - 3.0/2886=12, 2887/1.8=11...(34) HG LEU 45 - HB2 LYS 380 OK 31 99 - 32 - 2887/1.8=4, 2.1/2860=4...(12) HG LEU 45 - HB2 LYS 80 OK 31 99 - 31 - 2887/1.8=4, 2.1/2860=4...(12) QB ALA 43 - HB2 LYS 380 OK 14 95 - 15 - 1626=8, 2887/1.8=2...(4) QB ALA 43 - HB2 LYS 80 OK 14 95 - 15 - 1626=8, 2887/1.8=1, 283/3.0=1 QB ALA 95 - HB2 LYS 380 lone 7 97 - 7 - 3310=2 QB ALA 95 - HB2 LYS 80 lone 7 97 - 7 - 3310=2 QG ARG 48 - HB2 LYS 380 lone 2 100 - 2 - QG ARG 48 - HB2 LYS 80 lone 2 100 - 2 - QG ARG 46 - HB2 LYS 80 lone 1 71 - 1 - QG ARG 46 - HB2 LYS 380 lone 1 71 - 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 94 100 - 94 - 3.3=89, 2.5/2864=6...(16) QD LYS 80 + HB2 LYS 380 OK 86 100 - 86 - 2878/1.8=9, 3.3/2886=8...(54) HB2 LEU 45 - HB2 LYS 380 OK 20 93 - 21 - 3.0/288=2, 3.1/2860=2...(8) HB2 LEU 45 - HB2 LYS 80 OK 19 93 - 21 - 3.0/288=2, 3.1/2860=2...(8) QB LEU 84 - HB2 LYS 380 OK 13 93 - 14 - ~2904=2, 8248/3.0=2...(5) QB LEU 84 - HB2 LYS 80 OK 12 93 - 13 - ~2904=2, 8248/3.0=2, 2.3/2860=1 HB2 LEU 62 - HB2 LYS 380 OK 11 97 - 11 - 3.1/8302=1, 3.1/8209=1 HB2 LEU 62 - HB2 LYS 80 OK 11 97 - 11 - 3.1/8302=1, 3.1/8209=1 HG2 ARG 78 - HB2 LYS 380 OK 10 65 - 15 - 4.9/1033=3, 1.8/2886=2 HG2 ARG 78 - HB2 LYS 80 poor 9 65 - 13 - 1.8/2886=2, 2814/1.8=1 HG3 PRO 109 - HB2 LYS 380 lone 6 99 - 6 - ~2879=1 HG3 PRO 109 - HB2 LYS 80 lone 6 99 - 6 - ~2879=1 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 380 lone 2 100 - 2 - HG2 ARG 70 - HB2 LYS 80 lone 2 100 - 2 - HB2 ARG 108 - HB2 LYS 380 lone 1 78 - 1 - HB2 ARG 108 - HB2 LYS 80 lone 1 78 - 1 - HB2 LEU 86 - HB2 LYS 380 lone 1 76 - 1 - HB2 LEU 86 - HB2 LYS 80 lone 1 76 - 1 - 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 0 97 - 0 - HG3 ARG 123 - HB2 LYS 80 lone 0 97 - 0 - ?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=15, 2870/2.9=15...(32) HD2 ARG 66 - HB2 LYS 380 OK 39 99 - 40 - 2857/1.8=4, 285/3.0=4...(18) HD2 ARG 66 - HB2 LYS 80 OK 38 99 - 39 - 2857/1.8=4, 285/3.0=4...(18) HD2 ARG 78 - HB2 LYS 380 OK 28 87 - 32 - 2857/1.8=3, 3.0/2886=3...(15) HD2 ARG 78 - HB2 LYS 80 OK 26 87 - 30 - 2857/1.8=3, 3.0/2886=3...(16) HB2 PHE 92 - HB2 LYS 380 poor 8 81 - 10 - HB2 PHE 92 - HB2 LYS 80 lone 8 81 - 10 - HB2 CYS 49 - HB2 LYS 380 lone 5 100 - 5 - HB3 PHE 92 - HB2 LYS 380 lone 5 57 - 9 - HB2 CYS 49 - HB2 LYS 80 lone 5 100 - 5 - HB3 PHE 92 - HB2 LYS 80 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): 2 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 65 100 - 66 - 1.8/293=11, 295=9...(25) QB GLN 82 - HA GLU 381 OK 27 92 - 29 - 3.2/1053=6, 4.0/2918=5...(12) QB GLN 82 - HA GLU 81 OK 26 92 - 28 - ~339=4, 4.0/2918=4...(13) HB2 GLU 113 - HA GLU 81 OK 24 100 - 24 - 1.8/293=3, 3831/2.9=3...(9) HB2 GLU 113 - HA GLU 381 OK 24 100 - 24 - 1.8/293=3, 3831/3.0=3...(8) QB GLU 54 - HA GLU 81 lone 3 100 - 3 - QB GLU 54 - HA GLU 381 lone 3 100 - 3 - HB3 GLU 60 - HA GLU 381 lone 2 98 - 2 - HB3 GLU 60 - HA GLU 81 lone 2 98 - 2 - HB3 PRO 98 - HA GLU 81 lone 2 71 - 3 - HB3 PRO 98 - HA GLU 381 lone 2 71 - 3 - HB2 PRO 109 - HA GLU 381 lone 2 76 - 2 - HB2 PRO 109 - HA GLU 81 lone 2 76 - 2 - HG LEU 93 - HA GLU 81 lone 1 89 - 1 - HG LEU 93 - HA GLU 381 lone 1 89 - 1 - HB3 PRO 97 - HA GLU 381 lone 1 81 - 1 - HB3 PRO 97 - HA GLU 81 lone 1 81 - 1 - HB2 ARG 103 - HA GLU 381 lone 0 87 - 1 - HB2 ARG 103 - HA GLU 81 lone 0 87 - 1 - HG LEU 68 - HA GLU 81 lone 0 68 - 1 - HG LEU 68 - HA GLU 381 lone 0 68 - 1 - QB GLU 76 - HA GLU 81 lone 0 76 - 0 - QG PRO 75 - HA GLU 381 lone 0 65 - 1 - QB GLU 76 - HA GLU 381 lone 0 76 - 0 - 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 - 63 - 299=9, 3.0/2907=8...(25) HB3 GLU 113 - HA GLU 81 OK 18 81 - 22 - 1.8/292=3, 3830/2.9=3...(7) HB3 GLU 113 - HA GLU 381 OK 18 81 - 22 - 1.8/292=3, 3830/3.0=3...(7) HB2 LEU 65 - HA GLU 381 lone 3 99 - 3 - HG LEU 118 - HA GLU 381 lone 2 100 - 2 - HG LEU 118 - HA GLU 81 lone 2 100 - 2 - HB2 LEU 65 - HA GLU 81 lone 2 99 - 2 - HB3 GLU 125 - HA GLU 381 lone 2 100 - 2 - 3.6/2918=1 HB3 GLU 125 - HA GLU 81 lone 1 100 - 1 - HB2 ARG 74 - HA GLU 381 lone 1 87 - 2 - HB2 ARG 74 - HA GLU 81 lone 1 87 - 2 - HB2 LEU 93 - HA GLU 381 lone 1 98 - 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 - QB ARG 46 - HA GLU 381 lone 0 92 - 0 - QB ARG 46 - HA GLU 81 lone 0 92 - 0 - HB3 ARG 103 - HA GLU 381 lone 0 76 - 0 - HB3 ARG 103 - HA GLU 81 lone 0 76 - 0 - HB VAL 104 - HA GLU 381 lone 0 68 - 0 - HB VAL 104 - HA GLU 81 lone 0 68 - 0 - Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.73 A): 2 out of 20 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 - 100 - 3.6=100 HG2 GLU 81 + HA GLU 381 OK 70 100 - 70 - 2906=15, 1.8/2907=14...(21) QG GLN 82 - HA GLU 381 OK 15 63 - 24 - 4.5/2918=6, 4.2/1053=6...(6) QG GLN 82 - HA GLU 81 OK 13 63 - 21 - 4.5/2918=5, 2.1/292=4...(7) QG GLN 107 - HA GLU 381 lone 5 81 - 6 - 3625/3.6=3 QG GLN 107 - HA GLU 81 lone 4 81 - 5 - 3625/3.6=3 HB2 PRO 98 - HA GLU 381 lone 3 87 - 4 - HB2 PRO 98 - HA GLU 81 lone 3 87 - 4 - HG2 GLU 60 - HA GLU 381 lone 3 97 - 3 - HG2 GLU 60 - HA GLU 81 lone 3 97 - 3 - HG2 GLU 85 - HA GLU 381 lone 3 65 - 4 - 5.2/2916=2 HG2 GLU 85 - HA GLU 81 lone 3 65 - 4 - 5.2/2916=1 HB2 PRO 58 - HA GLU 381 lone 2 73 - 3 - HB2 PRO 58 - HA GLU 81 lone 2 73 - 3 - HG2 GLU 114 - HA GLU 381 lone 2 65 - 3 - 3869/3.6=1 HG2 GLU 114 - HA GLU 81 lone 2 65 - 2 - 3869/3.6=1 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 0 57 - 1 - HG2 GLU 76 - HA GLU 81 lone 0 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 68 100 - 68 - 292=11, 293/1.8=11...(25) HA GLU 81 - HB2 GLU 413 OK 16 67 - 25 - 292=4, 293/1.8=3...(8) HA GLU 81 - HB2 GLU 113 OK 16 67 - 25 - 292=4, 293/1.8=3...(8) HA GLU 54 - HB3 GLU 360 lone 9 97 - 9 - 100=2, 859/4.0=1 HA GLU 54 - HB3 GLU 60 lone 9 97 - 9 - 100=2, 859/4.0=1 HD3 PRO 58 - HB3 GLU 360 lone 7 81 - 9 - 4.8/822=2, 859/4.0=1 HD3 PRO 112 - HB2 GLU 413 poor 7 37 - 19 - 1.8/3771=2, 3816/4.0=2...(10) HD3 PRO 58 - HB3 GLU 60 lone 7 81 - 8 - 4.8/822=2, 859/4.0=1 HD3 PRO 112 - HB2 GLU 113 poor 6 37 - 17 - 1.8/3771=2, 3816/4.0=2...(7) HA2 GLY 110 - HB2 GLU 113 lone 6 57 - 10 - 3718/4.0=2, ~3827=1, ~1255=1 HA2 GLY 110 - HB2 GLU 413 lone 5 57 - 10 - 3718/4.0=2, ~1255=1, ~3827=1 QA GLY 128 - HB2 GLU 113 lone 5 66 - 7 - 3499/4.0=4, ~288=2 QA GLY 128 - HB2 GLU 413 lone 4 66 - 7 - 3499/4.0=4, ~288=2 HA GLU 54 - HB2 GLU 81 lone 4 100 - 4 - HA GLU 54 - HB2 GLU 381 lone 4 100 - 4 - HD3 PRO 98 - HB2 GLU 81 lone 3 100 - 3 - HD2 PRO 40 - HB3 GLU 360 lone 3 90 - 3 - HD3 PRO 98 - HB2 GLU 381 lone 3 100 - 3 - HD2 PRO 40 - HB3 GLU 60 lone 3 90 - 3 - HA GLU 81 - HB3 GLU 360 lone 3 97 - 3 - HA GLU 81 - HB3 GLU 60 lone 3 97 - 3 - HD3 PRO 98 - HB3 GLU 360 lone 3 97 - 3 - HD3 PRO 98 - HB3 GLU 60 lone 2 97 - 3 - HD3 PRO 58 - HB2 GLU 381 lone 2 87 - 2 - HD3 PRO 58 - HB2 GLU 81 lone 2 87 - 2 - HD2 PRO 97 - HB3 GLU 360 lone 2 86 - 2 - HD2 PRO 97 - HB3 GLU 60 lone 2 86 - 2 - HA ARG 48 - HB2 GLU 381 lone 2 100 - 2 - HA2 GLY 110 - HB2 GLU 81 lone 2 93 - 2 - HA2 GLY 110 - HB2 GLU 381 lone 2 93 - 2 - HD2 PRO 126 - HB2 GLU 381 lone 2 97 - 2 - HD2 PRO 126 - HB2 GLU 81 lone 2 97 - 2 - HA ARG 48 - HB2 GLU 81 lone 2 100 - 2 - HD3 PRO 58 - HB2 GLU 113 lone 2 52 - 3 - HD3 PRO 58 - HB2 GLU 413 lone 2 52 - 3 - HD2 PRO 40 - HB2 GLU 81 lone 1 96 - 2 - HD2 PRO 40 - HB2 GLU 381 lone 1 96 - 1 - HD2 PRO 97 - HB2 GLU 113 lone 1 56 - 2 - HD2 PRO 97 - HB2 GLU 413 lone 1 56 - 2 - HD2 PRO 97 - HB2 GLU 81 lone 1 92 - 1 - HD2 PRO 97 - HB2 GLU 381 lone 1 92 - 1 - HA GLU 54 - HB2 GLU 413 lone 1 67 - 1 - HD2 PRO 126 - HB3 GLU 360 lone 1 92 - 1 - HA GLU 54 - HB2 GLU 113 lone 1 67 - 1 - HD2 PRO 126 - HB3 GLU 60 lone 1 92 - 1 - QA GLY 128 - HB2 GLU 81 lone 1 100 - 1 - QA GLY 128 - HB2 GLU 381 lone 1 100 - 1 - HA ARG 48 - HB3 GLU 360 lone 1 97 - 1 - HA2 GLY 110 - HB3 GLU 360 lone 1 88 - 1 - HA2 GLY 110 - HB3 GLU 60 lone 1 88 - 1 - HA ARG 48 - HB3 GLU 60 lone 1 97 - 1 - HD3 PRO 112 - HB2 GLU 81 lone 1 65 - 1 - HD3 PRO 112 - HB2 GLU 381 lone 1 65 - 1 - HD3 PRO 112 - HB3 GLU 60 lone 1 60 - 1 - HD3 PRO 112 - HB3 GLU 360 lone 1 60 - 1 - HD3 PRO 98 - HB2 GLU 413 lone 0 67 - 1 - HD3 PRO 98 - 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 - HD2 PRO 126 - HB2 GLU 413 lone 0 61 - 1 - HD2 PRO 126 - HB2 GLU 113 lone 0 61 - 1 - HA ARG 48 - HB2 GLU 413 lone 0 67 - 0 - HA ARG 48 - HB2 GLU 113 lone 0 67 - 0 - HD2 PRO 40 - HB2 GLU 413 lone 0 60 - 0 - HD2 PRO 40 - HB2 GLU 113 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 33 100 - 33 - 300=6, 293/3.0=4...(16) HB3 GLU 113 - HB2 GLU 413 OK 19 47 - 40 - 3.0/3851=4, 3.0/3853=4...(25) HB3 GLU 113 - HB2 GLU 381 poor 9 81 - 12 - 3.0/3851=1, 293/3.0=1...(4) HB3 GLU 113 - HB2 GLU 81 poor 9 81 - 12 - 3.0/3851=1, 3830/3.7=1...(4) HB3 GLU 81 - HB2 GLU 413 poor 7 67 - 10 - 300=2, 3.0/292=1 HB3 GLU 81 - HB2 GLU 113 poor 7 67 - 10 - 300=2, 3.0/292=1 HG LEU 122 - HB3 GLU 360 lone 5 96 - 5 - 3.0/2234=2 HG LEU 122 - HB3 GLU 60 lone 5 96 - 5 - 3.0/2234=2 HB2 ARG 74 - HB3 GLU 360 lone 3 81 - 3 - HB2 ARG 74 - HB3 GLU 60 lone 2 81 - 3 - HG LEU 118 - HB2 GLU 413 lone 2 66 - 3 - HG LEU 118 - HB2 GLU 113 lone 2 66 - 3 - HB2 LEU 65 - HB2 GLU 381 lone 1 99 - 1 - HB2 LEU 93 - HB3 GLU 60 lone 1 94 - 1 - HB2 LEU 93 - HB3 GLU 360 lone 1 94 - 1 - HG LEU 118 - HB2 GLU 381 lone 1 100 - 1 - HB2 LEU 65 - HB2 GLU 81 lone 1 99 - 1 - HG LEU 118 - HB2 GLU 81 lone 1 100 - 1 - HB2 LEU 65 - HB2 GLU 113 lone 1 64 - 2 - HB2 ARG 74 - HB2 GLU 381 lone 1 87 - 1 - HB2 LEU 65 - HB2 GLU 413 lone 1 64 - 2 - HB2 ARG 74 - HB2 GLU 81 lone 1 87 - 1 - HB3 GLU 81 - HB3 GLU 360 lone 1 97 - 1 - HB3 GLU 81 - HB3 GLU 60 lone 1 97 - 1 - HB3 GLU 113 - HB3 GLU 360 lone 1 75 - 1 - HB3 GLU 113 - HB3 GLU 60 lone 1 75 - 1 - HB2 LEU 93 - HB2 GLU 81 lone 1 98 - 1 - HB2 LEU 93 - HB2 GLU 381 lone 1 98 - 1 - HG LEU 118 - HB3 GLU 360 lone 1 96 - 1 - HG LEU 118 - HB3 GLU 60 lone 1 96 - 1 - HG LEU 122 - HB2 GLU 113 lone 1 66 - 1 - HG LEU 122 - HB2 GLU 413 lone 1 66 - 1 - HB2 LEU 93 - HB2 GLU 113 lone 1 63 - 1 - HB2 LEU 93 - HB2 GLU 413 lone 1 63 - 1 - HB VAL 104 - HB3 GLU 360 lone 1 63 - 1 - HB VAL 104 - HB3 GLU 60 lone 1 63 - 1 - HB2 ARG 74 - HB2 GLU 413 lone 1 52 - 1 - HB2 ARG 74 - HB2 GLU 113 lone 1 52 - 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 - HB3 GLN 101 - HB3 GLU 60 lone 0 92 - 0 - HB3 GLU 125 - HB2 GLU 381 lone 0 100 - 0 - HB3 GLU 125 - HB2 GLU 81 lone 0 100 - 0 - QB ARG 46 - HB2 GLU 381 lone 0 92 - 0 - QB ARG 46 - HB2 GLU 81 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 - HB2 GLU 381 lone 0 97 - 0 - HB3 GLN 101 - HB2 GLU 81 lone 0 97 - 0 - HB VAL 104 - HB2 GLU 113 lone 0 38 - 1 - HB VAL 104 - HB2 GLU 413 lone 0 38 - 1 - HB3 ARG 103 - HB3 GLU 360 lone 0 70 - 0 - HB VAL 104 - HB2 GLU 381 lone 0 68 - 0 - HB3 ARG 103 - HB3 GLU 60 lone 0 70 - 0 - HB VAL 104 - HB2 GLU 81 lone 0 68 - 0 - HB3 GLU 125 - HB3 GLU 360 lone 0 96 - 0 - HB3 GLU 125 - HB3 GLU 60 lone 0 96 - 0 - HB3 ARG 103 - HB2 GLU 381 lone 0 76 - 0 - HB3 ARG 103 - HB2 GLU 81 lone 0 76 - 0 - HB3 GLU 125 - HB2 GLU 113 lone 0 66 - 0 - HB3 GLU 125 - HB2 GLU 413 lone 0 66 - 0 - QB ARG 46 - HB3 GLU 360 lone 0 86 - 0 - QB ARG 46 - HB3 GLU 60 lone 0 86 - 0 - QB ARG 46 - HB2 GLU 113 lone 0 56 - 0 - QB ARG 46 - HB2 GLU 413 lone 0 56 - 0 - HB3 ARG 103 - HB2 GLU 113 lone 0 43 - 0 - HB3 ARG 103 - HB2 GLU 413 lone 0 43 - 0 - HB3 GLN 101 - HB2 GLU 113 lone 0 61 - 0 - HB3 GLN 101 - HB2 GLU 413 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 88 100 - 88 - 3.0=83, 2906/3.0=8...(9) HG2 GLU 60 + HB3 GLU 60 OK 82 92 - 89 - 3.0=82, 138/1.8=14...(12) HG2 GLU 81 - HB2 GLU 381 OK 36 100 - 36 - 302/1.8=5, 2906/3.0=5...(17) HG2 GLU 60 - HB3 GLU 360 OK 19 92 - 22 - 2227/3.0=3, 138/1.8=3...(7) HG2 GLU 81 - HB2 GLU 413 poor 7 67 - 10 - 3.6/292=1 HG2 GLU 81 - HB2 GLU 113 poor 7 67 - 10 - 3.6/292=1 QG GLN 82 - HB2 GLU 81 lone 6 63 - 9 - 4.2/2922=3, 1052/3.7=1 QG GLN 82 - HB2 GLU 381 lone 5 63 - 8 - 4.2/2922=2, 1052/3.9=1...(4) HB2 PRO 58 - HB3 GLU 360 lone 3 68 - 5 - HB2 PRO 58 - HB3 GLU 60 lone 3 68 - 5 - QG GLN 105 - HB3 GLU 360 lone 2 83 - 3 - QG GLN 105 - HB3 GLU 60 lone 2 83 - 3 - QG GLN 107 - HB2 GLU 381 lone 2 81 - 3 - 3625/4.3=1 QG GLN 107 - HB2 GLU 81 lone 2 81 - 2 - 3625/4.4=1 HG2 GLU 114 - HB2 GLU 113 lone 2 37 - 5 - 3869/4.2=3, 3871/4.0=1 HB2 PRO 98 - HB2 GLU 81 lone 2 87 - 2 - HB2 PRO 98 - HB2 GLU 381 lone 2 87 - 2 - HG2 GLU 114 - HB2 GLU 413 lone 2 37 - 5 - 3869/4.7=2, 3871/4.0=1 HG2 GLU 60 - HB2 GLU 381 lone 2 97 - 2 - HB2 PRO 98 - HB3 GLU 360 lone 2 81 - 2 - HB2 PRO 98 - HB3 GLU 60 lone 2 81 - 2 - HG2 GLU 60 - HB2 GLU 81 lone 2 97 - 2 - HG2 GLU 60 - HB2 GLU 113 lone 2 61 - 3 - 2243/4.2=2 HG2 GLU 60 - HB2 GLU 413 lone 2 61 - 2 - 2243/4.7=2 HG2 GLU 114 - HB3 GLU 360 lone 2 60 - 3 - HG2 GLU 85 - HB2 GLU 381 lone 2 65 - 2 - HG2 GLU 114 - HB3 GLU 60 lone 1 60 - 2 - HG2 GLU 85 - HB2 GLU 81 lone 1 65 - 2 - HB2 PRO 58 - HB2 GLU 113 lone 1 42 - 3 - HB2 PRO 58 - HB2 GLU 381 lone 1 73 - 2 - HB2 PRO 58 - HB2 GLU 81 lone 1 73 - 2 - HB2 PRO 58 - HB2 GLU 413 lone 1 42 - 3 - QG GLN 82 - HB2 GLU 113 lone 1 35 - 3 - QG GLN 82 - HB2 GLU 413 lone 1 35 - 3 - HG2 GLU 114 - HB2 GLU 381 lone 1 65 - 2 - HG2 GLU 81 - HB3 GLU 360 lone 1 97 - 1 - HG2 GLU 81 - HB3 GLU 60 lone 1 97 - 1 - HG2 GLU 114 - HB2 GLU 81 lone 1 65 - 2 - HG2 GLU 76 - HB3 GLU 360 lone 1 52 - 2 - HG2 GLU 76 - HB3 GLU 60 lone 1 52 - 1 - QG GLN 107 - HB3 GLU 60 lone 1 75 - 1 - QG GLN 107 - HB3 GLU 360 lone 1 75 - 1 - HG2 GLU 85 - HB3 GLU 60 lone 1 60 - 1 - HG2 GLU 85 - HB3 GLU 360 lone 1 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 113 lone 0 37 - 1 - QG GLN 107 - HB2 GLU 113 lone 0 47 - 1 - QG GLN 107 - HB2 GLU 413 lone 0 47 - 1 - HG2 GLU 85 - HB2 GLU 413 lone 0 37 - 1 - QG GLN 82 - HB3 GLU 60 lone 0 58 - 0 - QG GLN 82 - HB3 GLU 360 lone 0 58 - 0 - HB2 PRO 98 - HB2 GLU 113 lone 0 52 - 1 - HB2 PRO 98 - HB2 GLU 413 lone 0 52 - 0 - QG GLN 105 - HB2 GLU 113 lone 0 53 - 0 - QG GLN 105 - HB2 GLU 413 lone 0 53 - 0 - 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 113 lone 0 31 - 0 - HG2 GLU 76 - HB2 GLU 413 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 72 100 - 72 - 293=14, 2.9/2920=9...(26) HA GLU 81 - HB3 GLU 113 OK 12 47 - 26 - 293=4, 292/1.8=3...(8) HA GLU 81 - HB3 GLU 413 OK 12 47 - 26 - 293=4, 292/1.8=3...(8) HD3 PRO 112 - HB2 ARG 374 OK 11 50 - 22 - 1.8/2652=2, ~2651=2...(10) HD3 PRO 112 - HB2 ARG 74 OK 10 50 - 21 - 1.8/2652=2, ~2651=2...(10) HD3 PRO 112 - HB3 GLU 413 poor 5 25 - 21 - ~3771=3, 3816/4.0=2...(8) HD3 PRO 112 - HB3 GLU 113 poor 5 25 - 19 - ~3771=2, 3816/4.0=2...(5) HA2 GLY 110 - HB3 GLU 113 lone 4 40 - 9 - 3718/4.0=2, 3.0/1255=1 HA2 GLY 110 - HB3 GLU 413 lone 4 40 - 9 - 3718/4.0=2, 3.0/1255=1 HA GLU 54 - HB3 GLU 81 lone 4 100 - 3 - HA GLU 54 - HB3 GLU 381 lone 3 100 - 3 - QA GLY 128 - HB3 GLU 113 lone 3 46 - 8 - 3499/4.0=4, ~288=2 QA GLY 128 - HB3 GLU 413 lone 3 46 - 7 - 3499/4.0=4, ~288=2 HD3 PRO 98 - HB3 GLU 81 lone 3 100 - 3 - HD3 PRO 98 - HB3 GLU 381 lone 3 100 - 3 - HD2 PRO 126 - HB3 GLU 381 lone 2 97 - 2 - HA ARG 48 - HB2 ARG 374 lone 2 86 - 3 - HD3 PRO 58 - HB3 GLU 381 lone 2 87 - 2 - HD2 PRO 126 - HB3 GLU 81 lone 2 97 - 2 - HD3 PRO 58 - HB3 GLU 81 lone 2 87 - 2 - HA ARG 48 - HB2 ARG 74 lone 2 86 - 2 - HA ARG 48 - HB3 GLU 381 lone 2 100 - 2 - HA GLU 81 - HB2 ARG 374 lone 2 86 - 2 - HA GLU 81 - HB2 ARG 74 lone 2 86 - 2 - HA ARG 48 - HB3 GLU 81 lone 2 100 - 2 - HA2 GLY 110 - HB3 GLU 81 lone 2 93 - 2 - HA2 GLY 110 - HB3 GLU 381 lone 2 93 - 2 - HD2 PRO 126 - HB2 ARG 374 lone 2 80 - 2 - HD2 PRO 126 - HB2 ARG 74 lone 2 80 - 2 - HD2 PRO 40 - HB3 GLU 81 lone 1 96 - 2 - HD2 PRO 40 - HB3 GLU 381 lone 1 96 - 1 - HD2 PRO 97 - HB2 ARG 374 lone 1 74 - 2 - HD2 PRO 97 - HB2 ARG 74 lone 1 74 - 2 - HD3 PRO 58 - HB3 GLU 113 lone 1 36 - 3 - HD3 PRO 58 - HB3 GLU 413 lone 1 36 - 3 - HD2 PRO 97 - HB3 GLU 381 lone 1 92 - 1 - HD2 PRO 97 - HB3 GLU 81 lone 1 92 - 1 - QA GLY 128 - HB3 GLU 81 lone 1 100 - 1 - QA GLY 128 - HB3 GLU 381 lone 1 100 - 1 - HD2 PRO 97 - HB3 GLU 113 lone 1 39 - 2 - HD2 PRO 97 - HB3 GLU 413 lone 1 39 - 2 - HD3 PRO 112 - HB3 GLU 381 lone 1 65 - 1 - HD3 PRO 112 - HB3 GLU 81 lone 1 65 - 1 - HA2 GLY 110 - HB2 ARG 374 lone 1 76 - 1 - HA2 GLY 110 - HB2 ARG 74 lone 1 76 - 1 - HA GLU 54 - HB2 ARG 374 lone 1 86 - 1 - HA GLU 54 - HB2 ARG 74 lone 1 86 - 1 - HA GLU 54 - HB3 GLU 413 lone 1 47 - 1 - HA GLU 54 - HB3 GLU 113 lone 1 47 - 1 - HD3 PRO 98 - HB2 ARG 374 lone 0 86 - 1 - HD3 PRO 98 - HB2 ARG 74 lone 0 86 - 0 - HD3 PRO 58 - HB2 ARG 374 lone 0 69 - 1 - HD3 PRO 58 - HB2 ARG 74 lone 0 69 - 1 - HD2 PRO 126 - HB3 GLU 413 lone 0 43 - 1 - HD2 PRO 126 - HB3 GLU 113 lone 0 43 - 1 - HD3 PRO 98 - HB3 GLU 113 lone 0 47 - 1 - HD3 PRO 98 - 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 - HA ARG 48 - 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 - HD2 PRO 40 - HB2 ARG 74 lone 0 79 - 0 - HD2 PRO 40 - HB3 GLU 413 lone 0 42 - 0 - HD2 PRO 40 - HB3 GLU 113 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 34 100 - 34 - 297=6, 3.0/293=4...(18) HB2 GLU 113 - HB3 GLU 413 OK 20 47 - 43 - 3855=6, 496/3.0=4...(25) HB2 GLU 113 - HB3 GLU 381 OK 12 100 - 12 - 3855=1, 292/3.0=1, 3831/3.9=1 HB2 GLU 113 - HB3 GLU 81 OK 12 100 - 12 - 3855=1, 3831/3.7=1, 292/3.0=1 QB GLN 82 - HB3 GLU 81 OK 11 92 - 12 - 3.2/1062=3, ~2922=1...(4) QB GLN 82 - HB3 GLU 381 OK 10 92 - 11 - 3.2/2919=2, 292/3.0=1 HB2 GLU 81 - HB3 GLU 113 poor 6 47 - 12 - 297=2, 3.0/293=1, 3851/3.0=1 HB2 GLU 81 - HB3 GLU 413 poor 6 47 - 12 - 297=2, 3.0/293=1, 3851/3.0=1 QG PRO 75 - HB2 ARG 74 lone 4 50 - 8 - ~2677=2, ~2684=1...(5) QG PRO 75 - HB2 ARG 374 lone 4 50 - 8 - QB GLN 82 - HB3 GLU 113 lone 3 39 - 8 - 3.2/1059=1 QB GLN 82 - HB3 GLU 413 lone 3 39 - 8 - 3.2/1059=1 HB3 GLU 60 - HB2 ARG 374 lone 3 82 - 3 - HB3 GLU 60 - HB2 ARG 74 lone 3 82 - 3 - HB2 PRO 109 - HB2 ARG 374 lone 2 59 - 4 - HB2 PRO 109 - HB2 ARG 74 lone 2 59 - 4 - HG LEU 93 - HB2 ARG 374 lone 1 71 - 2 - HG LEU 93 - HB2 ARG 74 lone 1 71 - 2 - QB GLU 76 - HB2 ARG 374 lone 1 59 - 2 - QB GLU 54 - HB3 GLU 81 lone 1 100 - 1 - QB GLU 54 - HB3 GLU 381 lone 1 100 - 1 - HB3 GLU 60 - HB3 GLU 381 lone 1 98 - 1 - QB GLU 76 - HB2 ARG 74 lone 1 59 - 2 - HB3 GLU 60 - HB3 GLU 81 lone 1 98 - 1 - HB2 GLU 81 - HB2 ARG 374 lone 1 86 - 1 - HB2 GLU 81 - HB2 ARG 74 lone 1 86 - 1 - HB2 GLU 113 - HB2 ARG 374 lone 1 86 - 1 - HB2 GLU 113 - HB2 ARG 74 lone 1 86 - 1 - HB3 PRO 98 - HB3 GLU 81 lone 1 71 - 1 - HB3 PRO 98 - HB3 GLU 381 lone 1 71 - 1 - HG LEU 93 - HB3 GLU 81 lone 1 89 - 1 - HG LEU 93 - HB3 GLU 381 lone 1 89 - 1 - HB3 GLU 60 - HB3 GLU 113 lone 1 44 - 1 - HB3 GLU 60 - HB3 GLU 413 lone 1 44 - 1 - HB2 PRO 109 - HB3 GLU 81 lone 0 76 - 1 - HB2 PRO 109 - HB3 GLU 381 lone 0 76 - 1 - HG LEU 93 - HB3 GLU 113 lone 0 37 - 1 - HG LEU 93 - HB3 GLU 413 lone 0 37 - 1 - HB2 ARG 103 - HB2 ARG 374 lone 0 69 - 1 - HB3 PRO 97 - HB3 GLU 81 lone 0 81 - 0 - HB3 PRO 97 - HB3 GLU 381 lone 0 81 - 0 - HB2 ARG 103 - HB2 ARG 74 lone 0 69 - 1 - HB3 PRO 97 - HB3 GLU 113 lone 0 32 - 1 - HB3 PRO 97 - HB3 GLU 413 lone 0 32 - 1 - HG LEU 68 - HB3 GLU 81 lone 0 68 - 0 - HB3 PRO 97 - HB2 ARG 374 lone 0 63 - 0 - HG LEU 68 - HB3 GLU 381 lone 0 68 - 0 - HB2 PRO 109 - HB3 GLU 413 lone 0 30 - 1 - HB2 PRO 109 - HB3 GLU 113 lone 0 30 - 1 - HB3 PRO 97 - HB2 ARG 74 lone 0 63 - 0 - HG LEU 68 - HB2 ARG 374 lone 0 52 - 1 - HG LEU 68 - HB2 ARG 74 lone 0 52 - 1 - HB2 ARG 103 - HB3 GLU 381 lone 0 87 - 0 - QB GLN 82 - HB2 ARG 374 lone 0 74 - 0 - HB2 ARG 103 - HB3 GLU 81 lone 0 87 - 0 - QB GLN 82 - HB2 ARG 74 lone 0 74 - 0 - QB GLU 54 - HB3 GLU 413 lone 0 47 - 0 - QB GLU 54 - HB3 GLU 113 lone 0 47 - 0 - QB GLU 76 - HB3 GLU 381 lone 0 76 - 0 - QB GLU 76 - HB3 GLU 81 lone 0 76 - 0 - QB GLU 54 - HB2 ARG 374 lone 0 85 - 0 - QB GLU 54 - HB2 ARG 74 lone 0 85 - 0 - HB3 PRO 98 - HB2 ARG 374 lone 0 55 - 0 - HB3 PRO 98 - HB2 ARG 74 lone 0 55 - 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 113 lone 0 36 - 0 - HB2 ARG 103 - HB3 GLU 413 lone 0 36 - 0 - HG LEU 68 - HB3 GLU 113 lone 0 26 - 0 - HG LEU 68 - HB3 GLU 413 lone 0 26 - 0 - HB3 PRO 98 - HB3 GLU 113 lone 0 27 - 0 - HB3 PRO 98 - HB3 GLU 413 lone 0 27 - 0 - QB GLU 76 - HB3 GLU 113 lone 0 30 - 0 - QB GLU 76 - HB3 GLU 413 lone 0 30 - 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=6, 2912/3.9=6...(17) QG GLN 82 - HB3 GLU 81 poor 7 63 - 11 - 4.2/1062=4, 1052/3.7=2...(4) QG GLN 107 - HB2 ARG 374 poor 7 63 - 11 - 4.3/1248=3, ~2658=2...(6) QG GLN 107 - HB2 ARG 74 poor 7 63 - 10 - 4.3/1248=3, ~2658=2...(6) QG GLN 82 - HB3 GLU 381 poor 7 63 - 10 - 4.2/2919=2, 1052/3.9=2...(4) HG2 GLU 81 - HB3 GLU 113 poor 6 47 - 13 - 3.6/293=2, 5.0/1059=1, 3.0/297=1 HG2 GLU 81 - HB3 GLU 413 poor 6 47 - 13 - 3.6/293=2, 5.0/1059=1, 3.0/297=1 HG2 GLU 60 - HB2 ARG 374 lone 4 80 - 5 - 2232/2.5=2 HG2 GLU 60 - HB2 ARG 74 lone 4 80 - 5 - 2232/2.5=2 QG GLN 107 - HB3 GLU 381 lone 3 81 - 3 - 3625/4.3=2 QG GLN 107 - HB3 GLU 81 lone 3 81 - 3 - 3625/4.4=1 HB2 PRO 98 - HB3 GLU 81 lone 2 87 - 2 - HB2 PRO 98 - HB3 GLU 381 lone 2 87 - 2 - HG2 GLU 60 - HB3 GLU 381 lone 2 97 - 2 - HG2 GLU 60 - HB3 GLU 81 lone 2 97 - 2 - HG2 GLU 114 - HB3 GLU 113 lone 2 25 - 7 - 3869/4.2=4, 3871/4.0=2 HG2 GLU 60 - HB3 GLU 113 lone 2 43 - 4 - 2243/4.2=3 HG2 GLU 114 - HB3 GLU 413 lone 2 25 - 6 - 3869/4.7=2, 3871/4.0=2 HB2 PRO 58 - HB3 GLU 381 lone 1 73 - 2 - HB2 PRO 58 - HB3 GLU 81 lone 1 73 - 2 - HG2 GLU 60 - HB3 GLU 413 lone 1 43 - 3 - 2243/4.7=2 HG2 GLU 85 - HB3 GLU 381 lone 1 65 - 2 - HG2 GLU 85 - HB3 GLU 81 lone 1 65 - 2 - QG GLN 82 - HB3 GLU 113 lone 1 23 - 6 - 4.2/1059=2 QG GLN 82 - HB3 GLU 413 lone 1 23 - 5 - 4.2/1059=2 HB2 PRO 58 - HB3 GLU 113 lone 1 28 - 4 - 1276/4.2=1 HB2 PRO 58 - HB3 GLU 413 lone 1 28 - 4 - 1276/4.7=1 HG2 GLU 114 - HB3 GLU 381 lone 1 65 - 2 - HG2 GLU 114 - HB3 GLU 81 lone 1 65 - 2 - HG2 GLU 81 - HB2 ARG 374 lone 1 86 - 1 - HG2 GLU 81 - HB2 ARG 74 lone 1 86 - 1 - QG GLN 105 - HB2 ARG 374 lone 1 71 - 1 - QG GLN 105 - HB2 ARG 74 lone 1 71 - 1 - QG GLN 105 - HB3 GLU 381 lone 0 89 - 0 - QG GLN 105 - HB3 GLU 81 lone 0 89 - 0 - QG GLN 107 - HB3 GLU 113 lone 0 32 - 1 - QG GLN 107 - HB3 GLU 413 lone 0 32 - 1 - HB2 PRO 98 - HB2 ARG 374 lone 0 69 - 0 - HB2 PRO 98 - HB2 ARG 74 lone 0 69 - 0 - HG2 GLU 85 - HB3 GLU 113 lone 0 25 - 1 - QG GLN 82 - HB2 ARG 74 lone 0 48 - 1 - QG GLN 82 - HB2 ARG 374 lone 0 48 - 1 - HG2 GLU 85 - HB3 GLU 413 lone 0 25 - 1 - HB2 PRO 58 - HB2 ARG 374 lone 0 57 - 0 - HB2 PRO 58 - HB2 ARG 74 lone 0 57 - 0 - HG2 GLU 76 - HB3 GLU 381 lone 0 57 - 0 - HG2 GLU 76 - HB3 GLU 81 lone 0 57 - 0 - HB2 PRO 98 - HB3 GLU 113 lone 0 36 - 1 - HB2 PRO 98 - HB3 GLU 413 lone 0 36 - 1 - HG2 GLU 76 - HB2 ARG 374 lone 0 43 - 0 - HG2 GLU 114 - HB2 ARG 74 lone 0 50 - 0 - HG2 GLU 114 - HB2 ARG 374 lone 0 50 - 0 - HG2 GLU 76 - HB2 ARG 74 lone 0 43 - 0 - QG GLN 105 - HB3 GLU 113 lone 0 37 - 0 - QG GLN 105 - HB3 GLU 413 lone 0 37 - 0 - HG2 GLU 85 - HB2 ARG 74 lone 0 50 - 0 - HG2 GLU 85 - HB2 ARG 374 lone 0 50 - 0 - HG2 GLU 76 - HB3 GLU 113 lone 0 21 - 0 - HG2 GLU 76 - HB3 GLU 413 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 28 92 - 31 - ~1062=7, 2922/2.9=5...(11) HB2 GLU 81 - HA GLN 382 OK 26 92 - 28 - ~1062=4, 2922/3.0=3...(12) QB GLN 82 - HA GLN 382 OK 21 100 - 21 - 3.2/341=4, 306=3...(10) HB2 GLU 113 - HA GLN 82 OK 17 87 - 20 - ~1059=4, 3828/2.9=2...(9) HB2 GLU 113 - HA GLN 382 OK 17 87 - 20 - ~1059=4, 3828/3.0=2...(9) QB ARG 70 - HA GLN 71 poor 7 43 - 17 - 276/2.9=9, ~222=3...(5) QB ARG 70 - HA GLN 371 poor 7 43 - 16 - 276/2.9=4, ~221=3...(7) QB GLN 82 - HA GLN 371 lone 4 59 - 6 - QB GLN 82 - HA GLN 71 lone 4 59 - 6 - HB2 ARG 103 - HA GLN 371 lone 3 59 - 6 - 276/2.9=2, ~220=1 HB2 PRO 109 - HA GLN 82 lone 3 99 - 3 - HB2 PRO 109 - HA GLN 382 lone 3 99 - 3 - HB2 ARG 103 - HA GLN 71 lone 3 59 - 5 - 276/2.9=2 HB3 GLU 60 - HA GLN 371 lone 3 58 - 5 - HB3 GLU 60 - HA GLN 71 lone 3 58 - 5 - QG PRO 75 - HA GLN 371 lone 2 53 - 5 - 276/2.9=1, ~273=1, ~219=1 HB3 GLU 60 - HA GLN 82 lone 2 99 - 2 - QG PRO 75 - HA GLN 71 lone 2 53 - 4 - 276/2.9=1, ~273=1, ~219=1 HB3 GLU 60 - HA GLN 382 lone 2 99 - 2 - HG LEU 93 - HA GLN 82 lone 2 100 - 2 - QB GLN 82 - HA LEU 389 lone 2 83 - 3 - HG LEU 93 - HA GLN 382 lone 2 100 - 2 - QB GLN 82 - HA LEU 89 lone 2 83 - 3 - QB ARG 70 - HA LEU 389 lone 2 62 - 3 - QB ARG 70 - HA LEU 89 lone 2 62 - 3 - QB GLU 76 - HA LEU 389 lone 2 79 - 2 - QB GLU 76 - HA LEU 89 lone 2 79 - 2 - HB2 ARG 103 - HA LEU 389 lone 2 82 - 2 - HB2 ARG 103 - HA LEU 89 lone 2 82 - 2 - HB3 PRO 98 - HA LEU 389 lone 2 77 - 2 - HB3 PRO 98 - HA LEU 89 lone 2 77 - 2 - HB2 PRO 109 - HA GLN 371 lone 2 56 - 3 - 276/2.9=1 HB2 PRO 109 - HA GLN 71 lone 2 56 - 3 - 276/2.9=1 HG LEU 93 - HA LEU 389 lone 2 82 - 2 - HG LEU 93 - HA LEU 89 lone 2 82 - 2 - HB3 PRO 126 - HA GLN 82 lone 1 89 - 2 - HB3 PRO 98 - HA GLN 82 lone 1 97 - 1 - HB3 PRO 126 - HA GLN 382 lone 1 89 - 2 - QB ARG 70 - HA GLN 382 lone 1 83 - 2 - QB ARG 70 - HA GLN 82 lone 1 83 - 2 - HB3 PRO 98 - HA GLN 382 lone 1 97 - 1 - HB3 PRO 126 - HA LEU 389 lone 1 67 - 2 - HB3 PRO 126 - HA LEU 89 lone 1 67 - 2 - HB2 GLU 113 - HA LEU 89 lone 1 66 - 2 - HB2 PRO 109 - HA LEU 389 lone 1 79 - 1 - HB2 PRO 109 - HA LEU 89 lone 1 79 - 1 - HB2 GLU 113 - HA LEU 389 lone 1 66 - 2 - HG LEU 93 - HA GLN 371 lone 1 59 - 1 - HB2 ARG 103 - HA GLN 382 lone 1 100 - 1 - HG LEU 93 - HA GLN 71 lone 1 59 - 1 - HB2 ARG 103 - HA GLN 82 lone 1 100 - 1 - QB GLU 76 - HA GLN 82 lone 1 99 - 1 - QB GLU 76 - HA GLN 382 lone 1 99 - 1 - QG PRO 75 - HA GLN 382 lone 1 96 - 1 - QG PRO 75 - HA GLN 82 lone 1 96 - 1 - QB GLU 54 - HA GLN 82 lone 1 85 - 1 - QB GLU 54 - HA GLN 382 lone 1 85 - 1 - HB2 GLU 81 - HA LEU 389 lone 1 71 - 1 - HB2 GLU 81 - HA LEU 89 lone 1 71 - 1 - QG PRO 75 - HA LEU 389 lone 1 75 - 1 - QG PRO 75 - HA LEU 89 lone 1 75 - 1 - HB2 GLU 53 - HA GLN 82 lone 1 71 - 1 - HB2 GLU 53 - HA GLN 382 lone 1 71 - 1 - QB GLU 76 - HA GLN 371 lone 1 56 - 1 - HB3 GLU 60 - HA LEU 89 lone 0 81 - 1 - HB3 GLU 60 - HA LEU 389 lone 0 81 - 1 - QB ARG 123 - HA GLN 82 lone 0 71 - 1 - QB ARG 123 - HA GLN 382 lone 0 71 - 1 - QB GLU 76 - HA GLN 71 lone 0 56 - 1 - HB2 GLU 81 - HA GLN 371 lone 0 49 - 1 - HB2 GLU 81 - HA GLN 71 lone 0 49 - 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 LEU 389 lone 0 52 - 1 - QB ARG 123 - HA LEU 89 lone 0 52 - 1 - HB3 PRO 98 - HA GLN 371 lone 0 55 - 1 - HB3 PRO 98 - HA GLN 71 lone 0 55 - 1 - HB2 GLU 53 - HA LEU 389 lone 0 52 - 1 - HB2 GLU 53 - HA LEU 89 lone 0 52 - 1 - HB2 GLU 113 - HA GLN 371 lone 0 45 - 1 - HB2 GLU 113 - HA GLN 71 lone 0 45 - 1 - HB3 PRO 126 - HA GLN 371 lone 0 47 - 1 - HB3 PRO 126 - HA GLN 71 lone 0 47 - 1 - HB2 GLU 53 - HA GLN 371 lone 0 35 - 1 - HB2 GLU 53 - HA GLN 71 lone 0 35 - 1 - QB GLU 54 - HA GLN 371 lone 0 44 - 0 - QB GLU 54 - HA GLN 71 lone 0 44 - 0 - QB ARG 123 - HA GLN 371 lone 0 35 - 0 - QB ARG 123 - HA GLN 71 lone 0 35 - 0 - Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 3 out of 42 assignments used, quality = 0.94: * QG GLN 82 + HA GLN 82 OK 85 100 - 85 - 3.4=83, 1056/2.9=7...(4) HG3 GLN 71 + HA GLN 71 OK 40 59 - 69 - 3.9=53, 2928/2.9=9...(8) HG3 GLN 71 + HA GLN 371 OK 32 59 - 55 - 2928/2.9=9, 1.8/1355=7...(20) QG GLN 107 - HA GLN 382 OK 16 99 - 17 - 3625/3.0=3, 308/2.5=2...(5) QG GLN 107 - HA GLN 82 OK 16 99 - 16 - 3625/2.9=3, 308/2.5=2...(5) QG GLN 82 - HA GLN 382 OK 16 100 - 16 - 2.1/306=2, 4.2/341=2...(7) HG2 GLU 81 - HA GLN 82 OK 15 63 - 23 - ~2914=4, 2911/2.9=3...(10) HG2 GLU 113 - HA GLN 82 OK 13 83 - 16 - 1056/2.9=4, ~3819=2...(6) HG2 GLU 113 - HA GLN 382 OK 13 83 - 15 - 1056/3.0=3, ~3819=2...(6) HG2 GLU 81 - HA GLN 382 OK 12 63 - 19 - ~2914=3, 2911/3.0=2...(10) QG GLN 107 - HA GLN 371 poor 8 57 - 14 - 3626/2.9=7, 3625/5.7=2...(4) QG GLN 107 - HA GLN 71 poor 8 57 - 14 - 3626/2.9=7, 3625/5.5=2...(4) HG3 GLN 59 - HA LEU 389 lone 7 82 - 9 - ~1129=1, 2203=1, 2219/2.9=1 QB GLU 90 - HA LEU 89 poor 7 49 - 14 - 1143/3.6=6, ~1144=2...(5) QB GLU 90 - HA LEU 389 poor 7 49 - 14 - 3206/3.6=4, 3.4/410=2...(8) HG3 GLN 59 - HA LEU 89 lone 6 82 - 8 - ~1129=1 HG3 GLN 71 - HA GLN 382 lone 6 100 - 6 - HG3 GLN 71 - HA GLN 82 lone 6 100 - 6 - HG3 GLN 59 - HA GLN 82 lone 4 100 - 4 - HG3 GLN 59 - HA GLN 382 lone 4 100 - 4 - QG GLN 82 - HA GLN 371 lone 3 59 - 6 - 2928/2.9=1 QG GLN 82 - HA GLN 71 lone 3 59 - 6 - 2928/2.9=1 QG GLN 82 - HA LEU 389 lone 1 83 - 2 - QG GLN 82 - HA LEU 89 lone 1 83 - 2 - HG3 GLN 59 - HA GLN 71 lone 1 59 - 1 - HG3 GLN 59 - HA GLN 371 lone 1 59 - 1 - HG2 GLU 113 - HA LEU 389 lone 1 62 - 1 - HG2 GLU 113 - HA LEU 89 lone 1 62 - 1 - QG GLN 107 - HA LEU 89 lone 1 80 - 1 - QG GLN 107 - HA LEU 389 lone 1 80 - 1 - 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 382 lone 0 68 - 1 - QB GLU 90 - HA GLN 82 lone 0 68 - 1 - HG2 GLU 81 - HA LEU 389 lone 0 45 - 1 - HG2 GLU 81 - HA LEU 89 lone 0 45 - 1 - QB GLU 90 - HA GLN 371 lone 0 33 - 1 - QB GLU 90 - HA GLN 71 lone 0 33 - 1 - HG2 GLU 81 - HA GLN 371 lone 0 30 - 1 - HG2 GLU 81 - HA GLN 71 lone 0 30 - 1 - HG2 GLU 113 - HA GLN 371 lone 0 43 - 1 - HG2 GLU 113 - HA GLN 71 lone 0 43 - 1 - Peak 306 from c13no.peaks (3.95, 2.00, 29.65 ppm; 4.42 A): 1 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 30 100 - 31 - 341/3.3=6, 352/4.0=4...(12) QA GLY 106 - QB GLN 82 lone 10 100 - 10 - ~2932=2, ~1232=2...(4) QA GLY 106 - QB GLN 382 lone 10 100 - 10 - ~2932=2, ~1232=2...(4) HA PRO 112 - QB GLN 382 poor 8 65 - 12 - 4.8/2924=9, ~1059=1 HA PRO 112 - QB GLN 82 poor 8 65 - 11 - 4.8/2924=8, ~1059=1 HA GLN 71 - QB GLN 382 lone 7 68 - 10 - 2.9/276=1, ~2928=1...(4) HA GLN 71 - QB GLN 82 lone 7 68 - 10 - 2.9/276=1, ~2928=1...(4) HA GLN 59 - QB GLN 82 lone 4 100 - 4 - HA GLN 59 - QB GLN 382 lone 4 100 - 4 - HA LEU 89 - QB GLN 382 lone 4 89 - 4 - HA LEU 89 - QB GLN 82 lone 4 89 - 4 - HA ALA 115 - QB GLN 382 lone 3 90 - 4 - HA ALA 115 - QB GLN 82 lone 3 90 - 4 - HA GLN 105 - QB GLN 82 lone 2 81 - 2 - HA GLN 105 - QB GLN 382 lone 2 81 - 2 - HA GLN 91 - QB GLN 382 lone 2 89 - 2 - HA GLN 91 - QB GLN 82 lone 2 89 - 2 - HA ALA 116 - QB GLN 382 lone 1 63 - 2 - HA ALA 116 - QB GLN 82 lone 1 63 - 2 - QA GLY 127 - QB GLN 82 lone 1 92 - 1 - QA GLY 127 - QB GLN 382 lone 1 92 - 1 - QD PRO 38 - QB GLN 82 lone 1 71 - 1 - QD PRO 38 - QB GLN 382 lone 1 71 - 1 - HA ARG 46 - QB GLN 82 lone 1 63 - 1 - HA ARG 46 - QB GLN 382 lone 1 63 - 1 - QA GLY 121 - QB GLN 382 lone 1 73 - 1 - QA GLY 121 - QB GLN 82 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 QG GLN 107 - QB GLN 82 OK 19 99 - 20 - 3625/3.2=3, ~2932=2...(12) QG GLN 107 - QB GLN 382 OK 19 99 - 20 - 3625/3.3=3, ~2932=2...(12) HG2 GLU 81 - QB GLN 82 OK 16 63 - 25 - ~2914=4, 2911/3.2=3...(11) HG2 GLU 113 - QB GLN 82 OK 14 83 - 17 - 1056/3.2=4, ~3819=2...(7) HG2 GLU 113 - QB GLN 382 OK 14 83 - 17 - 1056/3.3=3, ~3819=2...(7) HG2 GLU 81 - QB GLN 382 OK 13 63 - 21 - 2906/4.6=3, ~2914=3...(11) QG GLN 82 - QB GLN 382 OK 12 100 - 12 - 3.4/306=2, 1056/3.3=2...(4) HG3 GLN 71 - QB GLN 82 lone 7 100 - 7 - HG3 GLN 71 - QB GLN 382 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 0 68 - 1 - QB GLU 90 - QB GLN 82 lone 0 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 90 100 - 90 - 1.8/700=15, 312=13...(35) HB VAL 77 - HA MET 383 OK 11 60 - 18 - 1069/2.9=4, 2.1/2975=3...(6) HB VAL 77 - HA MET 83 OK 11 60 - 18 - 1069/3.0=4, 2.1/2975=3...(5) HG3 GLU 81 - HA MET 383 lone 8 100 - 8 - 1078/3.6=2, 2957/3.0=1 HG3 GLU 81 - HA MET 83 lone 7 100 - 8 - 1078/3.6=2, 2957/3.0=1 HG3 GLU 113 - HA MET 383 lone 3 100 - 3 - HG3 GLU 113 - HA MET 83 lone 3 100 - 3 - HG3 PRO 58 - HA MET 383 lone 3 71 - 4 - HG3 PRO 58 - HA MET 83 lone 3 71 - 4 - HG3 GLU 41 - HA MET 383 lone 2 68 - 2 - HG3 GLU 41 - HA MET 83 lone 2 68 - 2 - Peak 311 from c13no.peaks (2.60, 3.66, 60.59 ppm; 3.87 A): 2 out of 10 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 - 100 - 3.9=100 HG2 MET 83 + HA MET 383 OK 88 100 - 88 - 1.8/2971=15, 692=15...(28) HD3 ARG 44 - HA MET 383 OK 18 95 - 19 - 1820/3.0=5, 2959/3.0=2...(7) HD3 ARG 44 - HA MET 83 OK 17 95 - 18 - 1820/3.0=4, 2959/3.0=2...(7) HB2 PRO 97 - HA MET 383 lone 7 95 - 8 - 3417/2.9=2 HB2 PRO 97 - HA MET 83 lone 7 95 - 7 - 3417/3.0=2 HB2 CYS 69 - HA MET 383 lone 6 99 - 6 - HB2 CYS 69 - HA MET 83 lone 6 99 - 6 - 2563/8316=1 HB3 PHE 50 - HA MET 383 lone 5 85 - 6 - HB3 PHE 50 - HA MET 83 lone 5 85 - 6 - 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 95 100 - 95 - 310=19, 700/1.8=18...(35) HD2 PRO 109 - HB2 MET 383 OK 26 100 - 26 - 696/1.8=4, 692/3.0=3...(7) HD2 PRO 109 - HB2 MET 83 OK 25 100 - 25 - 696/1.8=4, 692/2.9=3...(6) 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 - 2.9=100 HG2 MET 83 + HB2 MET 383 OK 97 100 - 97 - 2943=21, 1.8/2967=17...(38) HD3 ARG 44 - HB2 MET 383 OK 25 95 - 26 - 1820=7, 2.9/653=3...(9) HD3 ARG 44 - HB2 MET 83 OK 24 95 - 25 - 1820=6, 2.9/653=3...(9) HB2 PRO 97 - HB2 MET 383 OK 11 95 - 11 - 3417/4.0=3, 2959/1.8=1...(4) HB2 PRO 97 - HB2 MET 83 poor 10 95 - 10 - 3417/4.0=3, 2959/1.8=1 HB2 CYS 69 - HB2 MET 383 lone 7 99 - 7 - HB2 CYS 69 - HB2 MET 83 lone 7 99 - 7 - HB3 PHE 50 - HB2 MET 383 lone 6 85 - 7 - 2025/4.6=1 HB3 PHE 50 - HB2 MET 83 lone 5 85 - 6 - 2025/4.6=1 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 57 100 - 57 - 319=10, 2.3/816=8...(22) HB2 LEU 86 - HA LEU 84 OK 26 98 - 27 - 4.3/3017=6, ~2999=4...(11) HB2 LEU 86 - HA LEU 384 OK 26 98 - 27 - 4.3/3017=6, ~2999=4...(11) QE MET 83 - HA LEU 384 OK 26 87 - 30 - 1639=7, 1647/3.0=5...(9) QE MET 83 - HA LEU 84 OK 25 87 - 28 - 1639=6, 1647/3.0=5...(9) HB2 LEU 45 - HA LEU 384 OK 16 100 - 16 - ~8247=2, 1.8/755=1...(4) HB2 LEU 45 - HA LEU 84 OK 16 100 - 16 - ~8247=2, 3.1/318=1...(4) HB2 LEU 62 - HA LEU 384 OK 14 100 - 14 - 3.1/2940=2, ~2939=1 HB2 LEU 62 - HA LEU 84 OK 14 100 - 14 - 3.1/2940=2, ~2939=1 HG2 ARG 70 - HA LEU 384 lone 8 97 - 8 - 2574/4.0=4, ~2579=1 HG2 ARG 70 - HA LEU 84 lone 8 97 - 8 - 2574/4.0=4, ~2579=1 HG LEU 89 - HA LEU 384 lone 7 73 - 9 - ~8247=2, 2.1/318=1, ~2999=1 HG LEU 89 - HA LEU 84 lone 7 73 - 9 - ~8247=2, 2.1/318=1, ~2999=1 QD LYS 80 - HA LEU 384 lone 5 93 - 6 - QD LYS 80 - HA LEU 84 lone 5 93 - 6 - HG2 ARG 78 - HA LEU 384 lone 5 95 - 5 - HG2 ARG 78 - HA LEU 84 lone 5 95 - 5 - HG3 PRO 109 - HA LEU 384 lone 2 99 - 2 - HG3 PRO 109 - HA LEU 84 lone 2 99 - 2 - QB ARG 48 - HA LEU 384 lone 2 65 - 3 - 4.0/759=2 QB ARG 48 - HA LEU 84 lone 2 65 - 3 - 4.0/759=2 HB2 ARG 108 - HA LEU 84 lone 1 99 - 1 - HB2 ARG 108 - HA LEU 384 lone 1 99 - 1 - HG3 ARG 123 - HA LEU 84 lone 1 100 - 1 - HG3 ARG 123 - HA LEU 384 lone 1 100 - 1 - HG3 ARG 103 - HA LEU 84 lone 1 96 - 1 - HG3 ARG 103 - HA LEU 384 lone 1 96 - 1 - ?HB3 LEU 73 - HA LEU 384 lone 0 28 - 0 - ?HB3 LEU 73 - HA LEU 84 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 86 100 - 86 - 3.7=71, 321/2.5=14...(9) HG LEU 84 + HA LEU 384 OK 52 100 - 52 - 812=11, 2.1/816=9...(14) HG LEU 87 + HA LEU 384 OK 43 97 - 44 - 2.1/3123=8, 2.1/3124=6...(16) HG LEU 87 - HA LEU 84 OK 42 97 - 44 - 2.1/3123=8, 2.1/3124=6...(16) HG LEU 86 - HA LEU 84 OK 18 95 - 19 - 5.3/3016=3, ~2999=3...(7) HG LEU 86 - HA LEU 384 OK 18 95 - 19 - 5.3/3016=3, ~2999=3...(7) HG3 PRO 112 - HA LEU 384 lone 10 100 - 10 - 3776/4.0=3, 321/2.5=2, ~8248=2 HG3 PRO 112 - HA LEU 84 lone 10 100 - 10 - 3776/4.0=3, 321/2.5=2, ~8248=2 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 3 85 - 3 - HB3 ARG 74 - HA LEU 384 lone 2 81 - 3 - HB3 ARG 74 - HA LEU 84 lone 2 81 - 3 - HG2 GLN 91 - HA LEU 84 lone 2 85 - 3 - 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 1 100 - 1 - HG2 ARG 123 - HA LEU 84 lone 1 100 - 1 - HG2 ARG 103 - HA LEU 384 lone 1 93 - 1 - HG2 ARG 103 - HA LEU 84 lone 1 93 - 1 - HB3 ARG 124 - HA LEU 384 lone 0 83 - 1 - HB3 ARG 124 - HA LEU 84 lone 0 83 - 1 - HB3 GLU 53 - HA LEU 84 lone 0 63 - 0 - HB2 LEU 122 - HA LEU 384 lone 0 60 - 0 - HB3 GLU 53 - HA LEU 384 lone 0 63 - 0 - HB2 LEU 122 - HA LEU 84 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 = 0.95: * QD1 LEU 84 + HA LEU 84 OK 69 100 - 69 - 4.0=46, 2.1/812=11...(9) QD1 LEU 84 + HA LEU 384 OK 50 100 - 50 - 816=12, 3025/3.0=8...(14) QD1 LEU 87 + HA LEU 384 OK 42 100 - 42 - 3123=10, 2.1/3124=5...(13) QD1 LEU 87 + HA LEU 84 OK 42 100 - 42 - 3123=10, 2.1/3124=5...(13) QD2 LEU 45 - HA LEU 84 OK 17 97 - 17 - ~8247=3, 764=2...(6) QD2 LEU 45 - HA LEU 384 OK 17 97 - 17 - ~8247=3, 764=2...(7) QD2 LEU 89 - HA LEU 84 OK 12 100 - 12 - ~8247=2, 764=2, 322/2.5=1 QD2 LEU 89 - HA LEU 384 OK 12 100 - 12 - ~8247=2, 764=2, 322/2.5=1 QD1 LEU 65 - HA LEU 84 lone 7 93 - 7 - QD1 LEU 65 - HA LEU 384 lone 7 93 - 7 - ?HB3 LEU 73 - HA LEU 384 lone 5 95 - 5 - 1080/3.0=1 ?HB3 LEU 73 - HA LEU 84 lone 5 95 - 5 - 1080/3.0=1 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 58 100 - 59 - 816/2.3=8, 3.0/3013=8...(23) HA LEU 45 - QB LEU 384 OK 22 100 - 22 - 4.0/8247=4, 816/2.3=3...(8) HA LEU 45 - QB LEU 84 OK 22 100 - 22 - 4.0/8247=4, 816/2.3=3...(8) HA LEU 62 - QB LEU 384 OK 15 87 - 17 - 4.0/2939=2, 816/2.3=2...(8) HA LEU 62 - QB LEU 84 OK 14 87 - 16 - 4.0/2939=2, 816/2.3=2...(6) HA LYS 80 - QB LEU 384 OK 11 65 - 16 - 2904/3.3=3, 816/2.3=2...(6) HA LYS 80 - QB LEU 84 poor 10 65 - 15 - 2904/3.2=2, 816/2.3=1...(4) HA LEU 93 - QB LEU 384 lone 4 97 - 5 - HA LEU 93 - QB LEU 84 lone 4 97 - 5 - HA2 GLY 94 - QB LEU 384 lone 3 99 - 3 - HA2 GLY 94 - QB LEU 84 lone 3 99 - 3 - HA3 GLY 94 - QB LEU 384 lone 2 71 - 3 - HA3 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...(9) HG LEU 84 + QB LEU 384 OK 29 100 - 29 - 3022/3.3=4, 812/2.5=4...(12) HG LEU 87 - QB LEU 384 OK 27 97 - 28 - 2.1/3114=3, 2.1/3117=3...(10) HG LEU 87 - QB LEU 84 OK 27 97 - 27 - 2.1/3114=3, 2.1/3117=3...(10) HG LEU 86 - QB LEU 384 OK 16 95 - 17 - 3.0/2999=4, 4.3/3008=2...(7) HG LEU 86 - QB LEU 84 OK 16 95 - 17 - 3.0/2999=4, 4.3/3008=2...(7) HG3 PRO 112 - QB LEU 384 OK 14 100 - 14 - ~8314=4, 3776/2.3=3, 2.3/8248=1 HG3 PRO 112 - QB LEU 84 OK 14 100 - 14 - ~8314=4, 3776/2.3=3, 2.3/8248=1 HB ILE 100 - QB LEU 384 lone 3 100 - 3 - HB ILE 100 - QB LEU 84 lone 3 100 - 3 - HB3 ARG 74 - QB LEU 384 lone 2 81 - 2 - HB3 ARG 74 - QB LEU 84 lone 2 81 - 2 - HG2 GLN 91 - QB LEU 384 lone 2 85 - 2 - HG2 GLN 91 - QB LEU 84 lone 2 85 - 2 - HB3 GLU 41 - QB LEU 384 lone 1 76 - 2 - HB3 GLU 41 - QB LEU 84 lone 1 76 - 2 - HG2 ARG 123 - QB LEU 384 lone 1 100 - 1 - HG2 ARG 123 - QB LEU 84 lone 1 100 - 1 - HG2 ARG 103 - QB LEU 384 lone 1 93 - 1 - HG2 ARG 103 - QB LEU 84 lone 1 93 - 1 - HB3 ARG 124 - QB LEU 384 lone 1 83 - 1 - HB3 ARG 124 - QB LEU 84 lone 1 83 - 1 - HB2 LEU 122 - QB LEU 384 lone 0 60 - 1 - HB2 LEU 122 - QB LEU 84 lone 0 60 - 1 - HB3 GLU 53 - QB LEU 384 lone 0 63 - 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 52 100 - 52 - 3025/3.3=6, 816/2.5=6...(22) QD1 LEU 87 + QB LEU 384 OK 48 100 - 49 - 3117=7, 3123/2.5=6...(20) QD1 LEU 87 + QB LEU 84 OK 48 100 - 48 - 3117=7, 3123/2.5=6...(20) QD2 LEU 45 - QB LEU 384 OK 19 97 - 19 - 2.1/8247=5, 1944=2...(6) QD2 LEU 45 - QB LEU 84 OK 18 97 - 19 - 2.1/8247=5, 1944=2...(5) QD2 LEU 89 - QB LEU 384 OK 15 100 - 15 - 2.1/8247=3, 3.1/2999=2...(4) QD2 LEU 89 - QB LEU 84 OK 14 100 - 14 - 2.1/8247=3, 3.1/2999=2...(4) QD1 LEU 65 - QB LEU 384 poor 10 93 - 10 - 3.1/2999=1 QD1 LEU 65 - QB LEU 84 poor 10 93 - 10 - 3.1/2999=1 ?HB3 LEU 73 - QB LEU 384 lone 6 95 - 6 - 1080/3.3=1 ?HB3 LEU 73 - QB LEU 84 lone 6 95 - 6 - 1080/3.2=1 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 26 100 - 27 - 331=4, 2.5/325=4...(13) QB GLU 114 - HA GLU 385 OK 13 98 - 14 - 509=2, 2.5/326=2...(4) QB GLU 114 - HA GLU 85 OK 13 98 - 14 - 509=2, 2.5/326=2...(4) HB2 LEU 118 - HA GLU 385 OK 10 100 - 10 - 3.1/3032=2, 3906/3.0=2 HB2 LEU 118 - HA GLU 85 lone 10 100 - 10 - 3.1/3032=2, 3906/3.0=2 QB GLU 67 - HA GLU 85 lone 6 100 - 6 - 2.5/325=1, 2.5/326=1 QB GLU 67 - HA GLU 385 lone 6 100 - 6 - 2.5/325=1, 2.5/326=1 HG3 MET 83 - HA GLU 385 lone 5 65 - 7 - ~2982=2, ~1646=2, ~1083=1 HG3 MET 83 - HA GLU 85 lone 5 65 - 7 - ~2982=2, ~1646=2, ~1083=1 HB2 GLU 60 - HA GLU 85 lone 3 100 - 3 - HG3 PRO 98 - HA GLU 85 lone 2 81 - 3 - HG3 PRO 98 - HA GLU 385 lone 2 81 - 3 - HB2 GLU 60 - HA GLU 385 lone 2 100 - 2 - HG2 PRO 109 - HA GLU 385 lone 2 89 - 2 - HG2 PRO 109 - HA GLU 85 lone 2 89 - 2 - QB GLN 59 - HA GLU 85 lone 1 95 - 2 - QB GLN 59 - HA GLU 385 lone 1 95 - 2 - HG3 PRO 40 - HA GLU 385 lone 1 96 - 1 - HG3 PRO 40 - HA GLU 85 lone 1 96 - 1 - QB GLN 71 - HA GLU 385 lone 1 87 - 1 - QB GLN 71 - HA GLU 85 lone 1 87 - 1 - HB2 PRO 112 - HA GLU 385 lone 1 71 - 2 - HB2 PRO 112 - HA GLU 85 lone 1 71 - 2 - HG3 PRO 97 - HA GLU 385 lone 1 76 - 1 - HG3 PRO 97 - HA GLU 85 lone 1 76 - 1 - 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 85 lone 1 87 - 1 - HB3 GLN 64 - HA GLU 385 lone 1 87 - 1 - QG GLU 90 - HA GLU 385 lone 0 89 - 1 - QG GLU 90 - HA GLU 85 lone 0 89 - 1 - Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.27 A): 4 out of 24 assignments used, quality = 0.76: * HG3 GLU 85 + HA GLU 85 OK 62 100 - 62 - 4.2=49, 1.8/326=13...(6) HG3 GLU 85 + HA GLU 385 OK 20 100 - 20 - 1389=4, 1.8/326=4...(8) HG2 PRO 58 + HA GLU 385 OK 12 100 - 12 - 2.3/326=2, ~1083=1, ~2171=1 HG2 PRO 58 + HA GLU 85 OK 12 100 - 12 - 2.3/326=2, ~1083=1, ~2171=1 HG3 GLU 114 - HA GLU 385 lone 8 97 - 9 - 1.8/326=2, 2.5/324=2, 1446=1 HG3 GLU 114 - HA GLU 85 lone 8 97 - 9 - 1.8/326=2, 2.5/324=2, 1446=1 HG3 GLU 67 - HA GLU 85 lone 7 100 - 7 - 1.8/326=1, 2469/3.0=1 HG3 GLU 67 - HA GLU 385 lone 7 100 - 6 - 1.8/326=1, 2469/3.0=1 HB2 LEU 89 - HA GLU 85 lone 4 99 - 5 - ~1088=1, ~385=1 HB2 LEU 89 - HA GLU 385 lone 4 99 - 4 - ~1088=1 HB VAL 119 - HA GLU 385 lone 2 97 - 2 - HB VAL 119 - HA GLU 85 lone 2 97 - 2 - HG2 PRO 40 - HA GLU 385 lone 1 99 - 1 - HG2 PRO 40 - HA GLU 85 lone 1 99 - 1 - HG2 PRO 97 - HA GLU 385 lone 1 71 - 1 - HG2 PRO 97 - HA GLU 85 lone 1 71 - 1 - QG GLU 54 - HA GLU 385 lone 1 100 - 1 - QG GLU 54 - HA GLU 85 lone 1 100 - 1 - HB2 PRO 38 - HA GLU 85 lone 1 99 - 1 - HB2 PRO 38 - HA GLU 385 lone 1 99 - 1 - HG3 GLU 76 - HA GLU 385 lone 1 71 - 1 - HG3 GLU 76 - HA GLU 85 lone 1 71 - 1 - HB2 GLN 64 - HA GLU 85 lone 0 73 - 1 - HB2 GLN 64 - HA GLU 385 lone 0 73 - 1 - Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 6 out of 20 assignments used, quality = 0.81: * HG2 GLU 85 + HA GLU 85 OK 61 100 - 61 - 4.2=49, 1.8/325=14...(4) HG2 GLU 85 + HA GLU 385 OK 19 100 - 19 - 1.8/325=4, 1390=4...(7) HB2 PRO 58 + HA GLU 385 OK 13 100 - 13 - 2.3/325=2, 334/2.5=2...(4) HB2 PRO 58 + HA GLU 85 OK 13 100 - 13 - 2.3/325=2, 334/2.5=2...(4) HG2 GLU 114 + HA GLU 385 OK 11 100 - 11 - 1444=2, 1.8/325=2...(4) HG2 GLU 114 + HA GLU 85 OK 10 100 - 11 - 1444=2, 1.8/325=2...(4) HG2 GLU 81 - HA GLU 85 lone 6 65 - 10 - 1085/3.0=2, 1390=1...(5) HG2 GLU 81 - HA GLU 385 lone 6 65 - 10 - 1085/3.0=2, 1390=1...(5) HG2 GLU 67 - HA GLU 85 lone 6 90 - 7 - 1.8/325=2, 2473/3.0=1 HG2 GLU 67 - HA GLU 385 lone 6 90 - 7 - 1.8/325=1, 2473/3.0=1 HB2 PRO 98 - HA GLU 85 lone 3 98 - 3 - HB2 PRO 98 - HA GLU 385 lone 3 98 - 3 - HG2 GLU 60 - HA GLU 85 lone 3 90 - 3 - HG2 GLU 60 - HA GLU 385 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 GLU 76 - HA GLU 385 lone 1 100 - 1 - HG2 GLU 76 - HA GLU 85 lone 1 100 - 1 - HG2 GLN 101 - HA GLU 385 lone 1 90 - 1 - HG2 GLN 101 - HA GLU 85 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 33 100 - 34 - 324=6, 325/2.5=5...(15) HA GLU 114 - QB GLU 385 OK 19 93 - 20 - 1389/2.5=3, 3.0/3042=2...(8) HA GLU 114 - QB GLU 85 OK 19 93 - 20 - 1389/2.5=3, 3.0/3042=2...(8) HD2 PRO 58 - QB GLU 385 OK 17 87 - 19 - 3.0/334=2, 384/3.3=2...(8) HD2 PRO 58 - QB GLU 85 OK 17 87 - 19 - 3.0/334=2, 384/3.4=2...(8) HA LEU 96 - QB GLU 385 OK 13 99 - 13 - 1389/2.5=2, 3.0/3033=2...(6) HA LEU 96 - QB GLU 85 OK 13 99 - 13 - 1389/2.5=2, 3.0/3033=2...(6) HA ALA 43 - QB GLU 85 poor 7 68 - 11 - 2.1/1628=3, 3.0/3042=1, ~696=1 HA ALA 42 - QB GLU 85 lone 7 93 - 7 - 3.6/3042=1, 5.0/1628=1 HA ALA 43 - QB GLU 385 lone 7 68 - 9 - 2.1/1628=2, 3.0/3042=1, ~696=1 HA ALA 42 - QB GLU 385 lone 6 93 - 6 - 3.6/3042=1, 5.0/1628=1 HA LEU 68 - QB GLU 385 lone 2 99 - 2 - HA LEU 68 - QB GLU 85 lone 2 99 - 2 - HA2 GLY 39 - QB GLU 385 lone 2 97 - 2 - HA2 GLY 39 - QB GLU 85 lone 2 97 - 2 - HA ALA 63 - QB GLU 385 lone 1 63 - 2 - HA ALA 63 - QB GLU 85 lone 1 63 - 1 - 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 19 100 - 19 - 326/2.5=3, ~325=2...(9) HB2 PRO 58 - QB GLU 385 OK 16 100 - 16 - 326/2.5=2, 2171/3.3=2...(6) HB2 PRO 58 - QB GLU 85 OK 16 100 - 16 - 326/2.5=2, 2171/3.4=2...(6) HG2 GLU 114 - QB GLU 385 OK 13 100 - 13 - 326/2.5=2, 4.0/331=1...(4) HG2 GLU 114 - QB GLU 85 OK 13 100 - 13 - 326/2.5=2, 4.0/331=1...(4) HG2 GLU 67 - QB GLU 85 lone 8 90 - 9 - 2473/3.4=1, 326/2.5=1, 1361=1 HG2 GLU 67 - QB GLU 385 lone 8 90 - 9 - 2473/3.3=1, 326/2.5=1, 1361=1 HG2 GLU 81 - QB GLU 385 lone 6 65 - 9 - 1085/3.3=2, ~1083=1...(6) HG2 GLU 81 - QB GLU 85 lone 6 65 - 9 - 1085/3.4=2, ~1083=1...(5) HB2 PRO 98 - QB GLU 85 lone 3 98 - 3 - HB2 PRO 98 - QB GLU 385 lone 3 98 - 3 - HG2 GLU 60 - QB GLU 85 lone 3 90 - 3 - HG2 GLU 60 - QB GLU 385 lone 3 90 - 3 - QG GLN 105 - QB GLU 85 lone 2 97 - 2 - QG GLN 105 - QB GLU 385 lone 2 97 - 2 - HG2 GLU 76 - QB GLU 385 lone 1 100 - 1 - HG2 GLU 76 - QB GLU 85 lone 1 100 - 1 - 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): 2 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 74 100 - 74 - 3070/3.0=8, 1.8/821=7...(37) QB LEU 84 - HA LEU 86 OK 40 98 - 41 - 3008=7, 3009/3.0=7...(11) QB LEU 84 - HA LEU 386 OK 40 98 - 41 - 3009/3.0=7, 3011/3.6=7...(11) HG3 ARG 103 - HA ARG 103 OK 35 49 - 73 - 3.9=54, 2.5/3552=8...(15) HG3 ARG 103 - HA ARG 403 OK 16 49 - 34 - 3544=6, 3.0/446=5...(15) HB2 LEU 86 - HA ARG 403 OK 13 69 - 19 - 1.8/821=2, 340=2...(6) HB2 LEU 86 - HA ARG 103 OK 13 69 - 18 - 1.8/821=2, 340=2...(6) HG3 ARG 103 - HA LEU 386 OK 11 81 - 14 - 3544=2, 3.0/446=2...(5) HG3 ARG 103 - HA LEU 86 OK 10 81 - 13 - 3544=2, 3.0/446=2...(5) HG2 ARG 78 - HA LEU 86 lone 10 100 - 10 - 2817/4.0=2, 3063/2.9=1...(4) HG2 ARG 78 - HA LEU 386 lone 10 100 - 10 - 2817/4.0=2, 3063/3.0=1...(4) HG3 PRO 109 - HA LEU 86 lone 8 90 - 8 - 2.3/3692=2, ~382=1, ~1094=1 HG3 PRO 109 - HA LEU 386 lone 7 90 - 8 - 2.3/3692=2, ~382=1, ~1094=1 HB2 LEU 62 - HA LEU 386 lone 6 96 - 6 - HB2 LEU 62 - HA LEU 86 lone 6 96 - 6 - QE MET 83 - HA LEU 86 lone 6 98 - 6 - 1095/3.0=1 QE MET 83 - HA LEU 386 lone 5 98 - 6 - 1095/3.0=1 HG3 ARG 123 - HA LEU 386 lone 4 96 - 4 - HG3 ARG 123 - HA LEU 86 lone 4 96 - 4 - HB2 LEU 45 - HA LEU 86 lone 3 98 - 3 - 1872/3.6=1 HB2 LEU 45 - HA LEU 386 lone 3 98 - 3 - 1872/3.6=1 HG2 ARG 70 - HA ARG 403 lone 3 50 - 6 - 5.0/220=1 HG2 ARG 70 - HA LEU 386 lone 3 83 - 4 - HG2 ARG 70 - HA LEU 86 lone 3 83 - 4 - HG2 ARG 70 - HA ARG 103 lone 3 50 - 6 - 5.0/220=1 QB LEU 84 - HA ARG 403 lone 3 65 - 4 - QB LEU 84 - HA ARG 103 lone 3 65 - 4 - HG3 PRO 109 - HA ARG 103 lone 3 57 - 4 - 2.3/3692=1, 3698/3.6=1 HG3 PRO 109 - HA ARG 403 lone 3 57 - 4 - 2.3/3692=1 HB2 ARG 108 - HA LEU 386 lone 2 100 - 2 - HB2 ARG 108 - HA LEU 86 lone 2 100 - 2 - HG3 ARG 123 - HA ARG 403 lone 2 62 - 3 - HG3 ARG 123 - HA ARG 103 lone 2 62 - 3 - 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 - QB ARG 48 - HA LEU 86 lone 1 87 - 1 - QB ARG 48 - HA LEU 386 lone 1 87 - 1 - QE MET 83 - HA ARG 403 lone 1 65 - 1 - QE MET 83 - HA ARG 103 lone 1 65 - 1 - HB2 ARG 108 - HA ARG 403 lone 1 69 - 1 - HB2 ARG 108 - HA ARG 103 lone 1 69 - 1 - HB2 LEU 62 - HA ARG 103 lone 1 62 - 1 - HB2 LEU 62 - HA ARG 403 lone 1 62 - 1 - QD LYS 80 - HA LEU 86 lone 0 76 - 0 - QD LYS 80 - HA LEU 386 lone 0 76 - 0 - QD LYS 80 - HA ARG 403 lone 0 45 - 1 - QD LYS 80 - HA ARG 103 lone 0 45 - 1 - HB2 LEU 45 - HA ARG 403 lone 0 65 - 0 - HB2 LEU 45 - HA ARG 103 lone 0 65 - 0 - QB ARG 48 - HA ARG 403 lone 0 54 - 0 - QB ARG 48 - HA ARG 103 lone 0 54 - 0 - 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 403 lone 0 15 - 0 - ?HB3 LEU 73 - HA ARG 103 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 = 0.95: * HG LEU 86 + HA LEU 86 OK 74 100 - 74 - 4.3=45, 2.1/827=10...(15) HG LEU 86 + HA LEU 386 OK 72 100 - 72 - 2.1/827=10, 830=8...(29) HG LEU 87 + HA LEU 386 OK 33 100 - 34 - 3100/3.6=9, 3099/3.0=5...(14) HG LEU 87 - HA LEU 86 OK 31 100 - 31 - 3100/3.6=9, 3099/3.0=4...(12) HG2 ARG 103 - HA ARG 103 OK 29 38 - 76 - 3.9=58, 1.8/3544=13...(14) HG LEU 84 - HA LEU 86 OK 22 95 - 23 - 2.5/3008=7, ~3009=3...(7) HG LEU 84 - HA LEU 386 OK 21 95 - 23 - 2.5/3008=7, ~3009=4...(7) HG2 ARG 103 - HA ARG 403 OK 13 38 - 35 - 1.8/3544=6, 3.0/446=5...(15) HG LEU 86 - HA ARG 403 OK 13 69 - 18 - 2.1/827=3, 2.1/825=2...(5) HG LEU 86 - HA ARG 103 OK 12 69 - 18 - 2.1/827=3, 2.1/825=2...(5) HB ILE 100 - HA ARG 403 OK 12 65 - 19 - 3495/3.0=2, 733/3.6=2...(6) HB ILE 100 - HA ARG 103 OK 12 65 - 18 - 3495/3.0=2, 733/3.6=2...(6) HG2 ARG 103 - HA LEU 386 OK 10 65 - 16 - 1.8/3544=2, 3.0/446=2...(7) HG2 ARG 103 - HA LEU 86 poor 10 65 - 15 - 1.8/3544=2, 3.0/446=2...(7) HG3 PRO 112 - HA LEU 86 lone 5 90 - 6 - ~3787=1 HG3 PRO 112 - HA LEU 386 lone 5 90 - 6 - ~3787=1 HB ILE 100 - HA LEU 86 lone 5 98 - 5 - HG2 ARG 123 - HA LEU 386 lone 5 90 - 5 - HB ILE 100 - HA LEU 386 lone 5 98 - 5 - HG2 ARG 123 - HA LEU 86 lone 5 90 - 5 - HG LEU 87 - HA ARG 403 lone 2 69 - 3 - HG LEU 87 - HA ARG 103 lone 2 69 - 3 - HG2 ARG 123 - HA ARG 403 lone 2 57 - 3 - HB3 GLU 41 - HA LEU 386 lone 2 97 - 2 - HB3 GLU 41 - HA LEU 86 lone 2 97 - 2 - HG2 ARG 123 - HA ARG 103 lone 2 57 - 3 - HB3 GLU 53 - HA LEU 86 lone 1 92 - 2 - HB3 GLU 53 - HA LEU 386 lone 1 92 - 1 - HB3 ARG 74 - HA LEU 386 lone 1 99 - 1 - HB3 ARG 74 - HA LEU 86 lone 1 99 - 1 - HB3 ARG 74 - HA ARG 403 lone 1 66 - 2 - HB3 ARG 74 - HA ARG 103 lone 1 66 - 2 - HG LEU 84 - HA ARG 403 lone 1 61 - 2 - HG LEU 84 - HA ARG 103 lone 1 61 - 2 - 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 - 1 - HB3 ARG 124 - HA ARG 103 lone 1 67 - 1 - HB3 GLU 41 - HA ARG 403 lone 1 64 - 1 - HB3 GLU 41 - HA ARG 103 lone 1 64 - 1 - HB3 GLU 53 - HA ARG 403 lone 0 58 - 0 - HB3 GLU 53 - HA ARG 103 lone 0 58 - 0 - QB ARG 48 - HA ARG 403 lone 0 45 - 0 - QB ARG 48 - HA ARG 103 lone 0 45 - 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 - 4.0=100 QD1 LEU 86 + HA LEU 386 OK 88 100 - 88 - 343/3.0=15, 1099/3.0=15...(28) QD1 LEU 86 - HA ARG 403 OK 23 69 - 34 - 825=5, 2.1/827=3...(13) QD1 LEU 86 - HA ARG 103 OK 23 69 - 33 - 825=5, 2.1/827=3...(13) ?HB3 LEU 73 - HA LEU 386 lone 5 90 - 5 - 1099/3.0=1 ?HB3 LEU 73 - HA LEU 86 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 = 0.92: * QD2 LEU 86 + HA LEU 86 OK 69 100 - 69 - 4.0=46, 2.1/825=7...(14) QD2 LEU 86 + HA LEU 386 OK 65 100 - 65 - 827=13, 2.1/338=7...(26) QQG VAL 104 + HA ARG 103 OK 25 54 - 47 - 4.9=26, 726/3.6=7...(11) QQG VAL 104 - HA ARG 403 OK 14 54 - 26 - 3582/3.6=4, 2.8/739=3...(11) QD2 LEU 86 - HA ARG 403 OK 14 69 - 20 - 827=4, 2.1/825=2...(7) QG2 ILE 100 - HA ARG 403 OK 14 64 - 21 - 1676/3.6=3, 3543/3.0=2...(7) QD2 LEU 86 - HA ARG 103 OK 13 69 - 19 - 827=4, 2.1/825=2...(7) QG2 ILE 100 - HA ARG 103 OK 13 64 - 20 - 1676/3.6=3, 3543/3.0=2...(7) QG2 VAL 77 - HA LEU 86 OK 13 100 - 13 - 1736=2, 4.0/3087=2...(4) QG2 VAL 77 - HA LEU 386 OK 13 100 - 13 - 1736=2, 4.0/3087=2...(4) QG1 VAL 88 - HA LEU 386 OK 12 89 - 13 - 8203/3.0=2, 4.1/3088=2...(5) QG1 VAL 77 - HA LEU 86 OK 12 95 - 12 - 2.1/1736=2, 4.0/3087=2...(5) QG1 VAL 77 - HA LEU 386 OK 12 95 - 12 - 2.1/1736=2, 4.0/3087=2...(5) QG1 VAL 88 - HA LEU 86 OK 11 89 - 13 - 4.1/3088=2, 8203/3.0=2...(4) QD1 ILE 100 - HA ARG 403 OK 11 64 - 17 - 3488/3.0=2, 3543/3.0=2...(5) QD1 ILE 100 - HA ARG 103 OK 10 64 - 16 - 3488/3.0=2, 2728/4.4=1...(5) QD1 LEU 122 - HA ARG 403 poor 8 49 - 17 - 4007/4.3=3, 2.1/4004=2...(6) QD1 LEU 122 - HA ARG 103 poor 8 49 - 16 - 4007/4.4=3, 2.1/4004=2...(6) QD2 LEU 122 - HA ARG 403 poor 7 47 - 15 - 2.1/4004=2, 827=2...(6) QD2 LEU 122 - HA ARG 103 poor 7 47 - 14 - 2.1/4004=2, 827=2...(6) QD2 LEU 118 - HA ARG 403 poor 6 42 - 15 - 887=3, 2.1/886=2...(6) QG2 ILE 100 - HA LEU 86 lone 6 97 - 6 - QG2 ILE 100 - HA LEU 386 lone 6 97 - 6 - QD2 LEU 118 - HA ARG 103 poor 6 42 - 14 - 887=2, 2.1/886=2...(6) QD1 ILE 100 - HA LEU 86 lone 5 97 - 5 - QD1 ILE 100 - HA LEU 386 lone 5 97 - 5 - QG2 VAL 77 - HA ARG 403 lone 4 68 - 6 - QG2 VAL 77 - HA ARG 103 lone 4 68 - 5 - QQG VAL 104 - HA LEU 386 lone 4 87 - 4 - QQG VAL 104 - HA LEU 86 lone 4 87 - 4 - QG1 VAL 77 - HA ARG 403 lone 3 61 - 5 - QG1 VAL 77 - HA ARG 103 lone 3 61 - 5 - QD2 LEU 118 - HA LEU 386 lone 3 71 - 4 - QD2 LEU 118 - HA LEU 86 lone 3 71 - 4 - QD1 LEU 122 - HA LEU 86 lone 3 81 - 3 - QD1 LEU 122 - HA LEU 386 lone 3 81 - 3 - QD2 LEU 122 - HA LEU 86 lone 2 78 - 3 - QD2 LEU 122 - HA LEU 386 lone 2 78 - 3 - ?HB3 LEU 73 - HA LEU 386 lone 2 100 - 2 - ?HB3 LEU 73 - HA LEU 86 lone 2 100 - 2 - QG1 VAL 88 - HA ARG 403 lone 2 55 - 3 - QG1 VAL 88 - HA ARG 103 lone 2 55 - 3 - ?HB3 LEU 73 - HA ARG 403 lone 1 68 - 1 - ?HB3 LEU 73 - HA ARG 103 lone 1 68 - 1 - 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 91 100 - 91 - 2.9/3070=13, 821/1.8=12...(38) HA ARG 103 - HB2 LEU 386 OK 29 99 - 30 - 3557/1.8=4, 825/3.1=3...(12) HA ARG 103 - HB2 LEU 86 OK 28 99 - 28 - 3557/1.8=4, 825/3.1=3...(12) HA GLU 76 - HB2 LEU 386 lone 10 100 - 10 - 3.6/1018=1, 821/1.8=1 HA GLU 76 - HB2 LEU 86 lone 9 100 - 9 - 3.6/1018=1, 821/1.8=1 HA LEU 118 - HB2 LEU 386 lone 7 100 - 7 - HA LEU 118 - HB2 LEU 86 lone 7 100 - 7 - HA GLU 67 - HB2 LEU 386 lone 6 78 - 8 - ~954=1 HA GLU 67 - HB2 LEU 86 lone 6 78 - 7 - ~954=1 HA3 GLY 39 - HB2 LEU 386 lone 2 81 - 2 - HA3 GLY 39 - HB2 LEU 86 lone 2 81 - 2 - HA2 GLY 57 - HB2 LEU 386 lone 1 87 - 1 - HA2 GLY 57 - HB2 LEU 86 lone 1 87 - 1 - HA PRO 98 - HB2 LEU 386 lone 1 60 - 1 - HA PRO 98 - HB2 LEU 86 lone 1 60 - 1 - 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 = 0.95: * HG LEU 86 + HB2 LEU 86 OK 87 100 - 87 - 3.0=82, 2.1/3055=7...(9) HG LEU 86 + HB2 LEU 386 OK 61 100 - 61 - 2.1/343=8, 3.0/3070=6...(30) HG LEU 87 - HB2 LEU 386 OK 23 100 - 23 - 3100/4.6=4, 2.1/3114=3...(10) HG LEU 87 - HB2 LEU 86 OK 20 100 - 20 - 3100/4.3=5, 2.1/3114=2...(9) HG LEU 84 - HB2 LEU 86 OK 17 95 - 18 - ~2999=3, ~3008=2...(7) HG LEU 84 - HB2 LEU 386 OK 17 95 - 18 - ~2999=3, ~3008=2...(6) HG2 ARG 103 - HB2 LEU 386 poor 8 65 - 12 - 3064/1.8=1 HG2 ARG 103 - HB2 LEU 86 poor 8 65 - 12 - HG3 PRO 112 - HB2 LEU 386 lone 6 90 - 6 - HG3 PRO 112 - HB2 LEU 86 lone 5 90 - 6 - HG2 ARG 123 - HB2 LEU 386 lone 5 90 - 5 - HG2 ARG 123 - HB2 LEU 86 lone 5 90 - 5 - HB ILE 100 - HB2 LEU 386 lone 4 98 - 4 - HB ILE 100 - HB2 LEU 86 lone 4 98 - 4 - HB3 GLU 53 - HB2 LEU 386 lone 2 92 - 2 - HB3 GLU 53 - HB2 LEU 86 lone 2 92 - 2 - HB3 ARG 74 - HB2 LEU 386 lone 1 99 - 1 - HB3 ARG 74 - HB2 LEU 86 lone 1 99 - 1 - HB3 GLU 41 - HB2 LEU 386 lone 1 97 - 1 - HB3 GLU 41 - HB2 LEU 86 lone 1 97 - 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 386 lone 1 76 - 1 - QB ARG 48 - HB2 LEU 86 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=14, 3.1/3070=11...(38) ?HB3 LEU 73 - HB2 LEU 386 lone 4 90 - 4 - ?HB3 LEU 73 - HB2 LEU 86 lone 4 90 - 4 - 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 84 100 - 84 - 2.1/343=15, 3051/1.8=12...(34) QG2 VAL 77 - HB2 LEU 386 OK 14 100 - 14 - 1736/3.0=2, 1730=2...(5) QG2 VAL 77 - HB2 LEU 86 OK 14 100 - 14 - 1736/2.9=2, 1730=2...(5) QG1 VAL 77 - HB2 LEU 386 OK 13 95 - 14 - ~1736=1, 8203/4.0=1...(5) QG1 VAL 77 - HB2 LEU 86 OK 13 95 - 14 - ~1736=1, 8203/4.0=1...(5) QG1 VAL 88 - HB2 LEU 386 OK 11 89 - 13 - 8203/4.0=3, 1105/4.6=2 QG1 VAL 88 - HB2 LEU 86 OK 11 89 - 12 - 8203/4.0=2, 1105/4.3=2 QG2 ILE 100 - HB2 LEU 386 lone 10 97 - 10 - 3048/1.8=1 QG2 ILE 100 - HB2 LEU 86 lone 10 97 - 10 - 3048/1.8=1 QD1 ILE 100 - HB2 LEU 386 lone 8 97 - 9 - 3048/1.8=1 QD1 ILE 100 - HB2 LEU 86 lone 8 97 - 9 - 3048/1.8=1 QQG VAL 104 - HB2 LEU 386 lone 5 87 - 6 - 4.9/340=1 QQG VAL 104 - HB2 LEU 86 lone 5 87 - 6 - 4.9/340=1 QD2 LEU 118 - HB2 LEU 386 lone 3 71 - 4 - QD2 LEU 118 - HB2 LEU 86 lone 3 71 - 4 - QD1 LEU 122 - HB2 LEU 86 lone 3 81 - 3 - QD1 LEU 122 - HB2 LEU 386 lone 3 81 - 3 - QD2 LEU 122 - HB2 LEU 386 lone 3 78 - 3 - QD2 LEU 122 - HB2 LEU 86 lone 3 78 - 3 - ?HB3 LEU 73 - HB2 LEU 386 lone 2 100 - 2 - ?HB3 LEU 73 - HB2 LEU 86 lone 2 100 - 2 - 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 96 100 - 96 - 3106/3.0=19, 1.8/838=19...(31) HB VAL 88 + HA LEU 387 OK 57 100 - 57 - 3160/3.6=14, 3.9/371=12...(12) HB VAL 88 + HA LEU 87 OK 52 100 - 52 - 3160/3.6=19, ~1107=10...(12) HG2 GLU 41 - HA LEU 387 lone 9 97 - 9 - HG2 GLU 41 - HA LEU 87 lone 8 97 - 8 - HB2 PRO 126 - HA LEU 387 lone 6 92 - 7 - 3160/3.6=3 HB2 PRO 126 - HA LEU 87 lone 6 92 - 6 - 3160/3.6=3 QG GLU 99 - HA LEU 387 lone 3 97 - 3 - QG GLU 99 - HA LEU 87 lone 3 97 - 3 - HG3 GLU 60 - HA LEU 387 lone 2 65 - 2 - HG3 GLU 60 - HA LEU 87 lone 2 65 - 2 - QG GLU 125 - HA LEU 387 lone 2 76 - 2 - QG GLU 125 - HA LEU 87 lone 2 76 - 2 - QB GLN 107 - HA LEU 387 lone 1 63 - 2 - QB GLN 107 - HA LEU 87 lone 1 63 - 2 - Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.51 A): 2 out of 26 assignments used, quality = 0.99: * HG LEU 87 + HA LEU 87 OK 94 100 - 94 - 3.7=86, 2.1/847=15...(13) HG LEU 87 + HA LEU 387 OK 77 100 - 77 - 2.1/847=15, 3100/3.0=12...(24) HG LEU 86 - HA LEU 387 OK 37 100 - 37 - 3076/3.0=8, ~3082=5...(14) HG LEU 86 - HA LEU 87 OK 35 100 - 35 - 3076/2.9=7, ~3084=5...(13) HG LEU 84 - HA LEU 387 OK 26 97 - 27 - ~3011=5, ~8320=3...(11) HG LEU 84 - HA LEU 87 OK 26 97 - 27 - ~3011=5, ~8320=3...(11) HG3 PRO 112 - HA LEU 87 lone 7 95 - 7 - 3814/3.6=3, 3776/4.0=1 HG3 PRO 112 - HA LEU 387 lone 7 95 - 7 - 3814/3.6=3, 3776/4.1=1 HB3 GLU 41 - HA LEU 387 lone 6 95 - 6 - HB3 GLU 41 - HA LEU 87 lone 6 95 - 6 - HB3 ARG 74 - HA LEU 387 lone 5 97 - 6 - ~2668=2 HB3 ARG 74 - HA LEU 87 lone 5 97 - 6 - ~2668=2 HB ILE 100 - HA LEU 387 lone 5 99 - 5 - HB ILE 100 - HA LEU 87 lone 5 99 - 5 - HG2 GLN 91 - HA LEU 387 lone 3 60 - 4 - HG2 GLN 91 - HA LEU 87 lone 2 60 - 4 - HG2 ARG 103 - HA LEU 387 lone 2 73 - 3 - HG2 ARG 103 - HA LEU 87 lone 2 73 - 3 - HG2 ARG 123 - HA LEU 387 lone 2 95 - 2 - HG2 ARG 123 - HA LEU 87 lone 2 95 - 2 - 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 387 lone 1 87 - 1 - HB3 GLU 53 - HA LEU 87 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 = 0.99: * QD1 LEU 87 + HA LEU 87 OK 94 100 - 94 - 4.0=84, 2.1/847=17...(16) QD1 LEU 87 + HA LEU 387 OK 84 100 - 84 - 2.1/847=17, 3096/3.0=14...(25) QD1 LEU 84 - HA LEU 87 OK 37 100 - 38 - ~3011=7, 8320/2.9=7...(11) QD1 LEU 84 - HA LEU 387 OK 37 100 - 37 - ~3011=7, 8320/3.0=7...(11) QD2 LEU 89 - HA LEU 387 OK 19 100 - 20 - 4.8/407=5, ~3129=4...(8) QD2 LEU 89 - HA LEU 87 OK 19 100 - 19 - 4.8/407=5, ~3129=3...(8) QD1 LEU 65 - HA LEU 87 OK 13 93 - 14 - 353/3.0=1, 2362/4.0=1...(6) QD1 LEU 65 - HA LEU 387 OK 13 93 - 14 - 353/3.0=2, 2362/4.1=1...(6) QD2 LEU 45 - HA LEU 387 OK 10 97 - 10 - 4.7/130=1, 1104/3.0=1 QD2 LEU 45 - HA LEU 87 OK 10 97 - 10 - 4.7/130=1, 1104/2.9=1 ?HB3 LEU 73 - HA LEU 387 lone 5 95 - 5 - ?HB3 LEU 73 - HA LEU 87 lone 5 95 - 5 - 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 99 100 - 99 - 4.0=96, 3091/2.9=16...(19) QD2 LEU 87 + HA LEU 387 OK 87 100 - 87 - 847=20, 3091/3.0=17...(27) ?HB3 LEU 73 - HA LEU 87 OK 19 100 - 19 - 1106/2.9=4, 1933/4.0=4...(4) ?HB3 LEU 73 - HA LEU 387 OK 19 100 - 19 - 1106/3.0=4, 1933/4.1=4...(4) HG LEU 65 - HA LEU 87 poor 9 76 - 12 - 354/3.0=2, 2.1/348=1...(5) HG LEU 65 - HA LEU 387 poor 9 76 - 12 - 354/3.0=2, 2.1/348=1...(5) QG2 VAL 119 - HA LEU 387 lone 3 89 - 3 - QG2 VAL 119 - HA LEU 87 lone 3 89 - 3 - 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 93 100 - 93 - 838/1.8=17, 2.9/3106=17...(31) HA ALA 95 - HB2 LEU 387 OK 33 100 - 33 - 2.1/8172=9, 835/1.8=4...(10) HA ALA 95 - HB2 LEU 87 OK 32 100 - 32 - 2.1/8172=9, 835/1.8=4...(10) HA GLU 41 - HB2 LEU 387 poor 7 60 - 11 - 3.0/30=1, 3.0/26=1, 22=1 HA GLU 41 - HB2 LEU 87 poor 7 60 - 10 - 3.0/30=1, 3.0/26=1, 22=1 HA PRO 38 - HB2 LEU 387 lone 2 68 - 3 - HA PRO 38 - HB2 LEU 87 lone 2 68 - 2 - Peak 351 from c13no.peaks (2.33, 2.33, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 Peak 352 from c13no.peaks (1.81, 2.33, 42.26 ppm; 3.77 A): 2 out of 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 82 100 - 82 - 2.1/3122=12, 2.1/3113=12...(30) HG LEU 84 - HB2 LEU 387 OK 41 97 - 42 - 2.5/3001=7, 2.1/353=4...(18) HG LEU 84 - HB2 LEU 87 OK 40 97 - 42 - 2.5/3001=6, 2.1/353=4...(18) HG LEU 86 - HB2 LEU 387 OK 35 100 - 35 - 3076/4.0=8, 2.1/3052=5...(16) HG LEU 86 - HB2 LEU 87 OK 33 100 - 33 - 3076/3.9=7, 2.1/3052=5...(12) HG3 PRO 112 - HB2 LEU 87 OK 16 95 - 17 - 3814/4.2=3, 3776/3.1=2...(4) HG3 PRO 112 - HB2 LEU 387 OK 16 95 - 17 - 3814/4.6=2, 3776/3.1=2...(4) HB ILE 100 - HB2 LEU 387 OK 12 99 - 12 - 2.1/1613=2, 3457=1, 2.9/3477=1 HB ILE 100 - HB2 LEU 87 OK 12 99 - 12 - 2.1/1613=2, 3457=1, 2.9/3477=1 HB3 GLU 41 - HB2 LEU 387 poor 10 95 - 10 - 30=1, 1.8/26=1 HB3 GLU 41 - HB2 LEU 87 lone 10 95 - 10 - 30=1, 1.8/26=1 HB3 ARG 74 - HB2 LEU 387 lone 8 97 - 8 - 3.2/2658=2, 2.5/2657=1 HB3 ARG 74 - HB2 LEU 87 lone 8 97 - 8 - 3.2/2658=2, 2.5/2657=1 HG2 GLN 91 - HB2 LEU 387 lone 4 60 - 7 - ~3211=1 HG2 GLN 91 - HB2 LEU 87 lone 4 60 - 6 - HG2 ARG 123 - HB2 LEU 387 lone 3 95 - 3 - HG2 ARG 123 - HB2 LEU 87 lone 3 95 - 3 - HG2 ARG 103 - HB2 LEU 387 lone 3 73 - 4 - HG2 ARG 103 - HB2 LEU 87 lone 3 73 - 4 - HB3 ARG 124 - HB2 LEU 387 lone 2 97 - 2 - HB3 ARG 124 - HB2 LEU 87 lone 2 97 - 2 - QB ARG 48 - HB2 LEU 387 lone 2 68 - 2 - QB ARG 48 - HB2 LEU 87 lone 1 68 - 2 - HB3 GLU 53 - HB2 LEU 387 lone 1 87 - 1 - HB3 GLU 53 - HB2 LEU 87 lone 1 87 - 1 - Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 4 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 82 100 - 82 - 3122=16, 2.1/3113=11...(32) QD1 LEU 84 + HB2 LEU 387 OK 46 100 - 46 - 2.3/3001=6, 8320/4.0=4...(20) QD1 LEU 84 + HB2 LEU 87 OK 45 100 - 46 - 2.3/3001=6, 8320/3.9=5...(20) QD2 LEU 89 - HB2 LEU 387 OK 21 100 - 21 - 2.1/3129=7, 4.7/1130=2...(8) QD2 LEU 89 - HB2 LEU 87 OK 20 100 - 20 - 2.1/3129=7, 4.7/1130=2...(8) QD1 LEU 65 - HB2 LEU 387 OK 19 93 - 20 - 2362/3.1=2, 837/1.8=2...(4) QD1 LEU 65 - HB2 LEU 87 OK 18 93 - 20 - 2362/3.1=2, 837/1.8=2...(5) 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 6 95 - 6 - ?HB3 LEU 73 - HB2 LEU 87 lone 6 95 - 6 - 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 88 100 - 88 - 3113=16, 847/3.0=15...(32) ?HB3 LEU 73 - HB2 LEU 387 OK 19 100 - 19 - 1933/3.1=5, 1106/4.0=4...(5) ?HB3 LEU 73 - HB2 LEU 87 OK 19 100 - 19 - 1933/3.1=5, 1106/3.9=4...(5) HG LEU 65 - HB2 LEU 387 OK 14 76 - 19 - 2.1/353=2, 3116/3.1=2...(7) HG LEU 65 - HB2 LEU 87 OK 14 76 - 18 - 2.1/353=2, 3116/3.1=2...(7) QG2 VAL 119 - HB2 LEU 387 lone 3 89 - 3 - QG2 VAL 119 - HB2 LEU 87 lone 3 89 - 3 - 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 87 100 - 87 - 2.1/357=16, 2.1/677=13...(30) HB2 LEU 87 + HA VAL 388 OK 66 100 - 66 - 3107/3.0=13, 3.9/376=11...(20) HB2 LEU 87 + HA VAL 88 OK 53 100 - 53 - 1117/3.0=9, 3.9/376=9...(18) HB2 PRO 126 - HA VAL 388 OK 29 97 - 30 - 1.8/4078=4, 360/3.2=3...(11) HB2 PRO 126 - HA VAL 88 OK 29 97 - 30 - 1.8/4078=4, 360/3.2=3...(11) QG GLU 99 - HA VAL 388 lone 5 92 - 5 - 4.7/3154=1 QG GLU 99 - HA VAL 88 lone 5 92 - 5 - 4.7/3154=1 QB GLN 107 - HA VAL 88 lone 3 73 - 4 - QB GLN 107 - HA VAL 388 lone 3 73 - 4 - QG GLU 125 - HA VAL 388 lone 3 85 - 3 - QG GLU 125 - HA VAL 88 lone 3 85 - 3 - HG2 GLU 41 - HA VAL 388 lone 3 99 - 3 - HG2 GLU 41 - HA VAL 88 lone 3 99 - 3 - 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 77 100 - 77 - 676=18, 3161/3.0=13...(34) ?HB3 LEU 73 - HA VAL 388 lone 8 99 - 8 - 1121/3.0=2, 3136/3.2=1...(4) ?HB3 LEU 73 - HA VAL 88 lone 8 99 - 7 - 1121/3.0=2, 3136/3.2=1...(4) QG1 VAL 119 - HA VAL 388 lone 6 87 - 7 - QG1 VAL 119 - HA VAL 88 lone 6 87 - 6 - 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 85 100 - 86 - 357/2.1=16, 677/2.1=13...(30) 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...(25) HA VAL 88 - HB2 PRO 426 OK 26 94 - 28 - 356=3, 4078/1.8=3...(11) HA VAL 88 - HB2 PRO 126 OK 26 94 - 28 - 356=3, 4078/1.8=3...(11) HD3 PRO 126 - HB VAL 388 OK 24 90 - 26 - 676/2.1=3, 677/2.1=3...(13) HD3 PRO 126 - HB VAL 88 OK 24 90 - 26 - 676/2.1=3, 677/2.1=3...(13) HD3 PRO 40 - HB VAL 388 lone 3 85 - 3 - HD3 PRO 40 - HB VAL 88 lone 3 85 - 3 - HD3 PRO 40 - HB2 PRO 426 lone 1 75 - 1 - HD3 PRO 40 - HB2 PRO 126 lone 1 75 - 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 71 100 - 71 - 3136/2.1=11, 3142=11...(21) QG2 VAL 88 - HB2 PRO 426 OK 23 94 - 25 - 3142=3, 2.1/3143=2...(12) QG2 VAL 88 - HB2 PRO 126 OK 23 94 - 24 - 3142=3, 2.1/3143=2...(12) ?HB3 LEU 73 - HB VAL 388 lone 7 99 - 7 - 3136/2.1=2, 357/3.0=2 ?HB3 LEU 73 - HB VAL 88 lone 7 99 - 7 - 3136/2.1=2, 357/3.0=1 QG1 VAL 119 - HB VAL 388 lone 7 87 - 8 - 3136/2.1=1 QG1 VAL 119 - HB VAL 88 lone 7 87 - 8 - 3136/2.1=1 QG1 VAL 119 - HB2 PRO 426 lone 1 77 - 1 - QG1 VAL 119 - HB2 PRO 126 lone 1 77 - 1 - ?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 - 3.0=100 HB2 LEU 89 + HA LEU 389 OK 72 100 - 72 - 3.1/364=8, 1.8/866=7...(37) HB VAL 119 - HA LEU 389 OK 11 100 - 11 - 3960=2, 2.1/3959=1 HB2 PRO 38 - HA LEU 389 OK 11 100 - 11 - 8=2, 2.3/4=1 HB VAL 119 - HA LEU 89 OK 10 100 - 10 - 3960=2, 2.1/3959=1 HG2 PRO 58 - HA LEU 389 OK 10 100 - 10 - 2178/2.9=1, 2.3/2136=1 HB2 PRO 38 - HA LEU 89 OK 10 100 - 10 - 8=2 HG2 PRO 58 - HA LEU 89 OK 10 100 - 10 - 2178/3.0=1, 2.3/2136=1 HG3 GLU 85 - HA GLN 82 lone 7 80 - 9 - 5.2/385=3, ~1057=2, 3037/2.9=2 HG3 GLU 85 - HA GLN 382 lone 7 80 - 9 - 5.2/385=3, ~1057=2, 3037/3.0=2 HB2 GLN 64 - HA LEU 389 lone 5 89 - 6 - 1144/3.6=2, 4.3/206=1 HB2 GLN 64 - HA LEU 89 lone 5 89 - 5 - 1144/3.6=1, 4.3/206=1 HG3 GLU 114 - HA GLN 82 lone 5 82 - 6 - ~1057=2, 3864/2.9=1, ~3869=1 HG3 GLU 114 - HA GLN 382 lone 5 82 - 6 - ~1057=2, 3864/3.0=1, ~3869=1 HG3 GLU 67 - HA LEU 389 lone 3 96 - 4 - HG3 GLU 67 - HA LEU 89 lone 3 96 - 3 - HG3 GLU 85 - HA LEU 89 lone 3 99 - 3 - 5.2/385=2 HG3 GLU 85 - HA LEU 389 lone 3 99 - 3 - 5.2/385=2 HG3 GLU 67 - HA GLN 82 lone 3 75 - 4 - ~1057=2 HG3 GLU 67 - HA GLN 382 lone 3 75 - 4 - ~1057=2 HG3 GLU 114 - HA LEU 389 lone 3 100 - 3 - HG3 GLU 114 - HA LEU 89 lone 3 100 - 3 - HG2 PRO 40 - HA LEU 389 lone 2 100 - 2 - HB2 LEU 89 - HA GLN 382 lone 2 83 - 3 - HG2 PRO 40 - HA LEU 89 lone 2 100 - 2 - HB2 LEU 89 - HA GLN 82 lone 2 83 - 3 - HB VAL 119 - HA GLN 382 lone 1 82 - 2 - HG2 PRO 40 - HA GLN 82 lone 1 83 - 2 - ~1055=1 HG3 GLU 76 - HA LEU 389 lone 1 87 - 2 - HG2 PRO 40 - HA GLN 382 lone 1 83 - 2 - ~1055=1 HG3 GLU 76 - HA LEU 89 lone 1 87 - 2 - HG2 PRO 97 - HA LEU 389 lone 1 87 - 1 - HG2 PRO 97 - HA LEU 89 lone 1 87 - 1 - HB VAL 119 - HA GLN 82 lone 1 82 - 1 - QG GLU 54 - HA LEU 389 lone 1 100 - 1 - QG GLU 54 - HA LEU 89 lone 1 100 - 1 - HB2 PRO 38 - HA GLN 382 lone 1 83 - 1 - HB2 PRO 38 - HA GLN 82 lone 1 83 - 1 - HG2 PRO 58 - HA GLN 82 lone 1 81 - 1 - HB2 GLN 64 - HA GLN 82 lone 1 67 - 1 - HB2 GLN 64 - HA GLN 382 lone 1 67 - 1 - HG2 PRO 58 - HA GLN 382 lone 1 81 - 1 - QG GLU 54 - HA GLN 82 lone 1 82 - 1 - QG GLU 54 - HA GLN 382 lone 1 82 - 1 - HG3 GLU 76 - HA GLN 82 lone 0 66 - 1 - HG3 GLU 76 - HA GLN 382 lone 0 66 - 1 - HG2 PRO 97 - HA GLN 82 lone 0 66 - 0 - HG2 PRO 97 - HA GLN 382 lone 0 66 - 0 - Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 2 out of 48 assignments used, quality = 0.96: * HG LEU 89 + HA LEU 89 OK 86 100 - 86 - 4.3=73, 2.1/364=14...(9) HG LEU 89 + HA LEU 389 OK 76 100 - 76 - 2.1/364=11, 1145/3.6=9...(27) HB2 LEU 62 - HA LEU 389 OK 22 81 - 27 - 3.1/3177=5, ~1133=3...(13) HB2 LEU 62 - HA LEU 89 OK 20 81 - 25 - 3.1/3177=5, 1.8/866=2...(13) HB2 LEU 45 - HA LEU 389 OK 17 73 - 23 - 3.1/364=3, 368/3.0=2...(9) HB2 LEU 45 - HA LEU 89 OK 16 73 - 22 - 3.1/364=3, 368/3.0=2...(9) QB LEU 84 - HA LEU 89 OK 15 73 - 20 - 2.3/8318=5, 3.9/385=3...(5) QB LEU 84 - HA LEU 389 OK 14 73 - 20 - 2.3/8318=4, 8247/3.9=3...(5) QB LEU 84 - HA GLN 82 poor 9 54 - 17 - 3014/3.6=6, 3.9/385=5...(5) QB LEU 84 - HA GLN 382 poor 9 54 - 17 - 3014/3.6=6, 3.9/385=4...(5) QD LYS 80 - HA GLN 382 poor 8 77 - 11 - ~1054=4, ~1060=2...(4) QD LYS 80 - HA GLN 82 poor 8 77 - 10 - ~1054=4, ~1060=2...(4) QD LYS 80 - HA LEU 389 lone 7 97 - 7 - 2853/3.9=1, 2.5/3168=1, ~2891=1 QD LYS 80 - HA LEU 89 lone 7 97 - 7 - 2853/3.9=1, 2.5/3168=1, ~2891=1 HG2 ARG 70 - HA LEU 389 lone 6 95 - 6 - 2574/3.9=2, 1145/3.6=1 HG2 ARG 70 - HA LEU 89 lone 6 95 - 6 - 2574/3.9=1, 1145/3.6=1 HB2 ARG 78 - HA GLN 382 lone 3 43 - 8 - 4.7/2933=6, ~1060=2 HB2 ARG 78 - HA GLN 82 lone 3 43 - 8 - 4.7/2933=6, ~1060=2 HG3 ARG 103 - HA LEU 389 lone 2 96 - 2 - HG LEU 89 - HA GLN 382 lone 2 83 - 2 - HG3 ARG 103 - HA LEU 89 lone 2 96 - 2 - HG LEU 89 - HA GLN 82 lone 2 83 - 2 - HG3 PRO 109 - HA GLN 82 lone 2 67 - 3 - HG3 PRO 109 - HA GLN 382 lone 2 67 - 3 - HB2 LEU 62 - HA GLN 382 lone 2 60 - 3 - HB2 LEU 62 - HA GLN 82 lone 2 60 - 3 - HG2 ARG 70 - HA GLN 382 lone 2 74 - 2 - HG2 ARG 70 - HA GLN 82 lone 2 74 - 2 - HB3 ARG 108 - HA LEU 389 lone 2 78 - 2 - HB3 ARG 108 - HA LEU 89 lone 1 78 - 2 - HG3 PRO 109 - HA LEU 389 lone 1 89 - 2 - HG3 PRO 109 - HA LEU 89 lone 1 89 - 2 - HG3 ARG 123 - HA LEU 389 lone 1 81 - 1 - HG3 ARG 123 - HA LEU 89 lone 1 81 - 1 - HB2 LEU 45 - HA GLN 382 lone 1 54 - 1 - HB2 LEU 45 - HA GLN 82 lone 1 54 - 1 - HB3 ARG 108 - HA GLN 82 lone 1 58 - 1 - HB3 ARG 108 - HA GLN 382 lone 1 58 - 1 - HG3 ARG 103 - HA GLN 382 lone 1 75 - 1 - HG3 ARG 103 - HA GLN 82 lone 1 75 - 1 - HB2 ARG 78 - HA LEU 389 lone 0 60 - 1 - HB2 ARG 78 - HA LEU 89 lone 0 60 - 1 - HG3 ARG 123 - HA GLN 82 lone 0 60 - 1 - HG3 ARG 123 - HA GLN 382 lone 0 60 - 1 - ?HB3 LEU 73 - HA LEU 389 lone 0 31 - 0 - ?HB3 LEU 73 - HA LEU 89 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 = 0.95: * QD1 LEU 89 + HA LEU 89 OK 78 100 - 78 - 3.9=67, 2.1/856=9...(8) QD1 LEU 89 + HA LEU 389 OK 64 100 - 64 - 859=9, 2.1/856=8...(26) QD1 LEU 45 + HA LEU 389 OK 21 100 - 21 - 853/3.0=3, 369/3.0=3...(9) QD1 LEU 45 + HA LEU 89 OK 20 100 - 20 - 853/3.0=3, 369/3.0=3...(9) HG LEU 73 - HA LEU 389 lone 7 73 - 9 - 2.1/3177=2, ~1133=1 HG LEU 73 - HA LEU 89 lone 7 73 - 9 - 2.1/3177=2, ~1133=1 ?HB3 LEU 73 - HA LEU 389 lone 3 98 - 3 - 1147/3.6=1 QD2 LEU 93 - HA LEU 389 lone 3 87 - 3 - QD2 LEU 93 - HA LEU 89 lone 3 87 - 3 - ?HB3 LEU 73 - HA LEU 89 lone 3 98 - 3 - 1147/3.6=1 QD1 LEU 89 - HA GLN 382 lone 2 83 - 2 - QD1 LEU 89 - HA GLN 82 lone 2 83 - 2 - QD2 LEU 93 - HA GLN 82 lone 1 66 - 2 - QD2 LEU 93 - HA GLN 382 lone 1 66 - 2 - HG LEU 73 - HA GLN 382 lone 1 54 - 2 - 2.1/3177=1 HG LEU 73 - HA GLN 82 lone 1 54 - 2 - 2.1/3177=1 QD1 LEU 45 - HA GLN 382 lone 1 82 - 1 - QD1 LEU 45 - HA GLN 82 lone 1 82 - 1 - ?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 = 0.94: * QD2 LEU 89 + HA LEU 89 OK 72 100 - 72 - 3.9=58, 2.1/364=11...(8) QD2 LEU 89 + HA LEU 389 OK 61 100 - 61 - 856=10, 2.1/364=9...(26) QD1 LEU 65 + HA LEU 389 OK 23 90 - 26 - 8287=4, 2.1/793=2...(12) QD1 LEU 65 + HA LEU 89 OK 23 90 - 25 - 8287=4, 2.1/793=2...(12) QD2 LEU 45 - HA LEU 389 OK 19 99 - 19 - 856=3, 2.1/364=3...(8) QD2 LEU 45 - HA LEU 89 OK 18 99 - 19 - 856=3, 2.1/364=3...(8) QD1 LEU 84 - HA LEU 89 OK 16 100 - 16 - 8318=5, 4.9/385=2...(5) QD1 LEU 84 - HA LEU 389 OK 15 100 - 15 - 8318=5, 4.9/385=1...(5) QD1 LEU 84 - HA GLN 82 poor 9 82 - 12 - 8318=4, 1074/3.6=3, 4.9/385=2 QD1 LEU 84 - HA GLN 382 poor 9 82 - 11 - 1074/3.6=3, 8318=3, 4.9/385=2 QD1 LEU 87 - HA LEU 389 lone 6 100 - 6 - QD1 LEU 87 - HA LEU 89 lone 6 100 - 6 - ?HB3 LEU 73 - HA LEU 389 lone 4 95 - 4 - 1132/2.9=1 ?HB3 LEU 73 - HA LEU 89 lone 4 95 - 4 - 1132/3.0=1 ?HB3 LEU 73 - HA GLN 382 lone 2 74 - 3 - 1074/3.6=2 QD2 LEU 89 - HA GLN 382 lone 2 83 - 2 - QD1 LEU 87 - HA GLN 382 lone 2 82 - 2 - 1074/3.6=1 QD2 LEU 89 - HA GLN 82 lone 2 83 - 2 - ?HB3 LEU 73 - HA GLN 82 lone 2 74 - 3 - 1074/3.6=2 QD1 LEU 87 - HA GLN 82 lone 2 82 - 2 - 1074/3.6=1 QD1 LEU 65 - HA GLN 382 lone 2 69 - 3 - 1074/3.6=1 QD1 LEU 65 - HA GLN 82 lone 2 69 - 3 - 1074/3.6=1 QD2 LEU 45 - HA GLN 382 lone 1 79 - 2 - QD2 LEU 45 - HA GLN 82 lone 1 79 - 2 - 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 - 3.0=100 HA LEU 89 + HB2 LEU 389 OK 88 100 - 88 - 364/3.1=11, 362=11...(37) HA ALA 116 - HB2 LEU 389 OK 39 97 - 41 - ~8139=6, 3.0/3189=4...(20) HA ALA 116 - HB2 LEU 89 OK 38 97 - 39 - ~8139=5, 3.0/3189=4...(19) HA LEU 65 - HB2 LEU 389 OK 29 87 - 33 - 165/1.8=4, 3.0/3172=4...(20) HA LEU 65 - HB2 LEU 89 OK 28 87 - 33 - 165/1.8=4, 3.0/3172=4...(20) HA ALA 115 - HB2 LEU 389 OK 24 100 - 24 - 3.6/3189=4, ~1680=2...(13) HA ALA 115 - HB2 LEU 89 OK 23 100 - 23 - 3.6/3189=4, ~1680=2...(12) 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 - 14 - 1531=1, 852/1.8=1 HA GLN 59 - HB2 LEU 389 OK 12 83 - 14 - 2216/4.6=2, 451/3.9=1...(4) HA GLN 59 - HB2 LEU 89 OK 11 83 - 14 - 2216/4.3=2, 451/4.0=1...(4) QA GLY 106 - HB2 LEU 389 lone 5 90 - 5 - ~3199=1 QA GLY 106 - HB2 LEU 89 lone 5 90 - 5 - ~3199=1 HA GLN 82 - HB2 LEU 389 lone 4 89 - 4 - HA GLN 82 - HB2 LEU 89 lone 4 89 - 4 - 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 86 100 - 86 - 3176=11, 2.1/369=11...(38) HB2 LEU 45 - HB2 LEU 389 OK 28 73 - 38 - 3.1/369=4, 3.1/370=3...(20) HB2 LEU 45 - HB2 LEU 89 OK 27 73 - 37 - 3.1/369=4, 3.1/370=3...(19) HB2 LEU 62 - HB2 LEU 389 OK 20 81 - 25 - ~3177=3, 1.8/3172=2...(11) HB2 LEU 62 - HB2 LEU 89 OK 19 81 - 23 - ~3177=2, 1.8/3172=2...(10) QB LEU 84 - HB2 LEU 89 OK 15 73 - 21 - 8247/3.1=4, 2999/1.8=4...(7) QB LEU 84 - HB2 LEU 389 OK 15 73 - 21 - 8247/3.1=4, 2999/1.8=4...(7) HG2 ARG 70 - HB2 LEU 389 poor 10 95 - 11 - 2574/3.1=2, ~2572=1 HG2 ARG 70 - HB2 LEU 89 poor 10 95 - 10 - 2574/3.1=2, ~2572=1 QD LYS 80 - HB2 LEU 389 lone 8 97 - 8 - 2853/3.1=1 QD LYS 80 - HB2 LEU 89 lone 8 97 - 8 - 2853/3.1=1 HG3 ARG 103 - HB2 LEU 89 lone 3 96 - 3 - HG3 ARG 103 - HB2 LEU 389 lone 3 96 - 3 - HB3 ARG 108 - HB2 LEU 89 lone 1 78 - 2 - HB3 ARG 108 - HB2 LEU 389 lone 1 78 - 2 - HG3 PRO 109 - HB2 LEU 89 lone 1 89 - 1 - HG3 PRO 109 - HB2 LEU 389 lone 1 89 - 1 - 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 89 lone 0 60 - 1 - HB2 ARG 78 - HB2 LEU 389 lone 0 60 - 1 - ?HB3 LEU 73 - HB2 LEU 89 lone 0 31 - 0 - ?HB3 LEU 73 - HB2 LEU 389 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 81 100 - 81 - 3180=12, 853/1.8=10...(37) QD1 LEU 45 - HB2 LEU 389 OK 35 100 - 36 - 853/1.8=5, 3181/3.0=4...(18) QD1 LEU 45 - HB2 LEU 89 OK 35 100 - 35 - 853/1.8=5, 3181/3.0=4...(18) HG LEU 73 - HB2 LEU 389 poor 8 73 - 11 - ~3177=2, 853/1.8=1 HG LEU 73 - HB2 LEU 89 poor 8 73 - 11 - ~3177=2, 853/1.8=1 QD2 LEU 93 - HB2 LEU 89 lone 5 87 - 6 - QD2 LEU 93 - HB2 LEU 389 lone 5 87 - 6 - ?HB3 LEU 73 - HB2 LEU 389 lone 4 98 - 4 - 1147/4.6=1 ?HB3 LEU 73 - HB2 LEU 89 lone 4 98 - 4 - 1147/4.3=1 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 82 100 - 82 - 3182=10, 2.1/369=10...(37) QD2 LEU 45 - HB2 LEU 389 OK 37 99 - 37 - 2.1/369=4, 3182=4...(18) QD2 LEU 45 - HB2 LEU 89 OK 36 99 - 37 - 2.1/369=4, 3182=4...(18) QD1 LEU 65 - HB2 LEU 389 OK 30 90 - 33 - 2357/1.8=4, 8287/3.0=3...(18) QD1 LEU 65 - HB2 LEU 89 OK 30 90 - 33 - 2357/1.8=4, 8287/3.0=3...(18) QD1 LEU 84 - HB2 LEU 89 OK 20 100 - 20 - 8318/3.0=4, ~2999=3...(7) QD1 LEU 84 - HB2 LEU 389 OK 19 100 - 19 - 8318/3.0=4, ~2999=3...(7) QD1 LEU 87 - HB2 LEU 389 OK 12 100 - 12 - ~3129=2, 3174/3.0=1...(5) QD1 LEU 87 - HB2 LEU 89 OK 11 100 - 11 - ~3129=2, 3174/3.0=1...(4) ?HB3 LEU 73 - HB2 LEU 389 lone 4 95 - 4 - 1132/3.9=1 ?HB3 LEU 73 - HB2 LEU 89 lone 4 95 - 4 - 1132/4.0=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 56 100 - 56 - 374=12, 2.1/3202=9...(15) HG3 GLN 64 - HA GLU 90 lone 9 97 - 10 - 3201/3.4=2, 1143/3.0=1 HG3 GLN 64 - HA GLU 390 lone 9 97 - 10 - 3201/3.4=2, 1143/3.0=2 HG3 GLN 71 - HA GLU 390 lone 4 78 - 5 - 3.5/192=1, 3.5/190=1 HG3 GLN 71 - HA GLU 90 lone 4 78 - 5 - 3.5/192=1, 3.5/190=1 HG2 GLU 113 - HA GLU 390 lone 4 99 - 4 - HG2 GLU 113 - HA GLU 90 lone 4 99 - 4 - HG3 GLN 59 - HA GLU 390 lone 3 78 - 3 - HG3 GLN 59 - HA GLU 90 lone 3 78 - 3 - QG GLN 82 - HA GLU 390 lone 0 68 - 1 - QG GLN 82 - HA GLU 90 lone 0 68 - 1 - Peak 373 from c13no.peaks (2.14, 4.04, 59.81 ppm; 3.55 A): 2 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 46 100 - 46 - 2.1/374=10, 3202=9...(13) HB3 GLN 64 - HA GLU 90 lone 9 100 - 9 - 376/2.5=2, 3.0/372=1...(4) HB3 GLN 64 - HA GLU 390 lone 9 100 - 9 - 376/2.5=2, 3.0/372=1...(4) QB GLN 71 - HA GLU 390 lone 5 100 - 5 - 3.9/192=1, 3.9/190=1 QB GLN 71 - HA GLU 90 lone 5 100 - 4 - 3.9/192=1, 3.9/190=1 QB GLN 59 - HA GLU 390 lone 3 57 - 5 - ~2216=1 QB GLN 59 - HA GLU 90 lone 3 57 - 5 - ~2216=1 QB GLU 67 - HA GLU 390 lone 3 87 - 3 - QB GLU 67 - HA GLU 90 lone 2 87 - 3 - HB2 LEU 118 - HA GLU 390 lone 2 85 - 2 - HB2 LEU 118 - HA GLU 90 lone 2 85 - 2 - HB2 LEU 68 - HA GLU 390 lone 1 76 - 2 - HB2 LEU 68 - HA GLU 90 lone 1 76 - 2 - QG GLU 53 - HA GLU 390 lone 1 95 - 1 - QG GLU 53 - HA GLU 90 lone 1 95 - 1 - QB GLU 85 - HA GLU 390 lone 1 89 - 1 - QB GLU 85 - HA GLU 90 lone 1 89 - 1 - HB2 GLU 60 - HA GLU 90 lone 1 93 - 1 - HB2 GLU 60 - HA GLU 390 lone 1 93 - 1 - HG3 MET 83 - HA GLU 390 lone 1 97 - 1 - HG3 MET 83 - HA GLU 90 lone 1 97 - 1 - QB GLU 114 - HA GLU 390 lone 0 68 - 1 - HG3 PRO 40 - HA GLU 390 lone 0 60 - 1 - QB GLU 114 - HA GLU 90 lone 0 68 - 1 - HG3 PRO 40 - HA GLU 90 lone 0 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 68 100 - 69 - 372=14, 3202/2.1=12...(15) HA ALA 43 - QB GLU 390 lone 2 97 - 2 - HA ALA 43 - QB GLU 90 lone 2 97 - 2 - HA ILE 100 - QB GLU 390 lone 1 65 - 2 - HA ILE 100 - QB GLU 90 lone 1 65 - 2 - HA LEU 96 - QB GLU 390 lone 1 60 - 2 - HA LEU 96 - QB GLU 90 lone 1 60 - 2 - HA ALA 42 - QB GLU 390 lone 1 78 - 1 - HA ALA 42 - QB GLU 90 lone 1 78 - 1 - HA2 GLY 39 - QB GLU 390 lone 1 71 - 1 - HA2 GLY 39 - QB GLU 90 lone 1 71 - 1 - 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 62 100 - 63 - 3201=14, 3202/2.5=10...(14) HB3 GLN 64 - QB GLU 90 OK 18 100 - 18 - 1.8/2324=3, 373/2.5=2...(7) HB3 GLN 64 - QB GLU 390 OK 18 100 - 18 - 1.8/2324=3, 373/2.5=2...(7) QB GLN 59 - QB GLU 390 lone 5 57 - 9 - ~2216=2, 3.3/835=1 QB GLN 59 - QB GLU 90 lone 5 57 - 9 - ~2216=1, 3.3/835=1 QB GLU 67 - QB GLU 390 lone 4 87 - 5 - 3.3/3205=1 QB GLU 67 - QB GLU 90 lone 4 87 - 5 - 3.3/3205=1 QB GLN 71 - QB GLU 90 lone 4 100 - 4 - QB GLN 71 - QB GLU 390 lone 4 100 - 4 - HB2 LEU 118 - QB GLU 390 lone 4 85 - 4 - 4.6/1308=1, ~408=1 HB2 LEU 118 - QB GLU 90 lone 4 85 - 4 - 4.6/1308=1 HB2 LEU 68 - QB GLU 390 lone 2 76 - 3 - HB2 LEU 68 - QB GLU 90 lone 2 76 - 3 - QG GLU 53 - QB GLU 390 lone 2 95 - 2 - QG GLU 53 - QB GLU 90 lone 2 95 - 2 - HB2 GLU 60 - QB GLU 90 lone 1 93 - 2 - HB2 GLU 60 - QB GLU 390 lone 1 93 - 1 - QB GLU 85 - QB GLU 390 lone 1 89 - 1 - QB GLU 85 - QB GLU 90 lone 1 89 - 1 - HG3 MET 83 - QB GLU 390 lone 1 97 - 1 - HG3 MET 83 - QB GLU 90 lone 1 97 - 1 - QB GLU 114 - QB GLU 390 lone 1 68 - 1 - QB GLU 114 - QB GLU 90 lone 1 68 - 1 - HG3 PRO 40 - QB GLU 390 lone 1 60 - 1 - HG3 PRO 40 - QB GLU 90 lone 1 60 - 1 - 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 63 100 - 63 - 3212/3.7=10, 3211/3.7=9...(16) HB3 LEU 87 - HA GLN 391 lone 9 100 - 9 - 3211/3.7=1, 3.1/3219=1...(4) HB3 LEU 87 - HA GLN 91 lone 8 100 - 8 - 3.1/3219=1, 3211/3.6=1 HB3 MET 83 - HA GLN 391 lone 2 81 - 2 - HB3 MET 83 - HA GLN 91 lone 2 81 - 2 - HB3 ARG 108 - HA GLN 391 lone 2 71 - 2 - HB2 ARG 78 - HA GLN 391 lone 2 87 - 2 - HB3 ARG 108 - HA GLN 91 lone 2 71 - 2 - HB2 ARG 78 - HA GLN 91 lone 1 87 - 2 - QG ARG 124 - HA GLN 391 lone 1 100 - 1 - QG ARG 124 - HA GLN 91 lone 1 100 - 1 - ?HB3 LEU 73 - HA GLN 391 lone 0 37 - 0 - ?HB3 LEU 73 - HA GLN 91 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 - 3.6=100 HG2 GLN 91 + HA GLN 391 OK 63 100 - 64 - 3212/2.5=13, 2.5/378=11...(12) HG LEU 84 - HA GLN 391 poor 9 85 - 11 - 2.1/8318=2, 3.7/3220=1...(5) HG3 PRO 112 - HA GLN 91 lone 9 90 - 10 - 382/2.5=1 HG LEU 84 - HA GLN 91 poor 9 85 - 11 - 2.1/8318=2, 3.7/3220=1...(5) HG3 PRO 112 - HA GLN 391 lone 9 90 - 10 - 382/2.5=1 HB2 LEU 122 - HA GLN 391 lone 7 97 - 7 - ~3996=1, ~3990=1 HB2 LEU 122 - HA GLN 91 lone 7 97 - 7 - ~3996=1, ~3990=1 HG LEU 87 - HA GLN 391 lone 5 60 - 8 - 2.1/3219=2, 3.0/378=1 HG LEU 87 - HA GLN 91 lone 4 60 - 7 - 2.1/3219=1, 3.0/378=1 HG2 ARG 103 - HA GLN 391 lone 3 100 - 2 - HG2 ARG 103 - HA GLN 91 lone 3 100 - 2 - QB ARG 66 - HA GLN 391 lone 2 76 - 3 - QB ARG 66 - HA GLN 91 lone 2 76 - 3 - HB ILE 100 - HA GLN 391 lone 2 76 - 2 - HB ILE 100 - HA GLN 91 lone 2 76 - 2 - HG2 ARG 123 - HA GLN 91 lone 1 90 - 1 - HG2 ARG 123 - HA GLN 391 lone 1 90 - 1 - Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 3 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 82 100 - 82 - 378=16, 3.6/3212=15...(16) HA PHE 92 + QB GLN 91 OK 76 76 - 100 - 4.6=100 HA PHE 92 - QB GLN 391 OK 32 76 - 43 - 3243/3.9=10, ~413=8...(12) HA PRO 112 - QB GLN 391 OK 11 97 - 11 - 1405/2.5=2, 427/3.9=1...(4) HA PRO 112 - QB GLN 91 OK 10 97 - 11 - 1405/2.5=1, 427/3.9=1...(4) HA GLN 59 - QB GLN 391 lone 6 93 - 6 - 2197/2.5=1 HA GLN 59 - QB GLN 91 lone 6 93 - 6 - 2197/2.5=1 QA GLY 121 - QB GLN 391 lone 4 99 - 4 - QA GLY 121 - QB GLN 91 lone 4 99 - 4 - HA GLN 105 - QB GLN 391 lone 4 100 - 4 - HA GLN 82 - QB GLN 391 lone 4 89 - 4 - 2935/3.9=2 HA GLN 105 - QB GLN 91 lone 3 100 - 3 - HA GLN 71 - QB GLN 391 lone 3 98 - 3 - HA GLN 82 - QB GLN 91 lone 3 89 - 4 - 2935/3.9=2 HA GLN 71 - QB GLN 91 lone 3 98 - 3 - HA ARG 46 - QB GLN 391 lone 3 97 - 3 - HA ARG 46 - QB GLN 91 lone 3 97 - 3 - QA GLY 127 - QB GLN 391 lone 3 100 - 2 - QA GLY 127 - QB GLN 91 lone 2 100 - 2 - HB3 SER 111 - QB GLN 391 lone 2 73 - 2 - HB3 SER 111 - QB GLN 91 lone 2 73 - 2 - QA GLY 106 - QB GLN 391 lone 1 87 - 2 - QA GLY 106 - QB GLN 91 lone 1 87 - 2 - HB3 SER 79 - QB GLN 391 lone 1 65 - 2 - HB3 SER 79 - QB GLN 91 lone 1 65 - 1 - 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 81 100 - 81 - 3212=18, 1.8/3211=12...(27) HG LEU 84 - QB GLN 391 poor 9 85 - 11 - ~8318=1, 2.1/3218=1...(5) HG LEU 84 - QB GLN 91 poor 9 85 - 10 - ~8318=1, 2.1/3218=1...(4) HG3 PRO 112 - QB GLN 91 lone 8 90 - 9 - 379/2.5=1 HG3 PRO 112 - QB GLN 391 lone 8 90 - 9 - 379/2.5=1, 3210/2.5=1 HG LEU 87 - QB GLN 391 lone 6 60 - 10 - 2.1/3218=1, ~3215=1 HB2 LEU 122 - QB GLN 91 lone 6 97 - 6 - ~3996=1, ~3990=1 HB2 LEU 122 - QB GLN 391 lone 5 97 - 5 - ~3996=1, ~3990=1 HG LEU 87 - QB GLN 91 lone 5 60 - 9 - 2.1/3218=1 QB ARG 66 - QB GLN 391 lone 3 76 - 4 - QB ARG 66 - QB GLN 91 lone 3 76 - 4 - HG2 ARG 103 - QB GLN 91 lone 2 100 - 2 - HG2 ARG 103 - QB GLN 391 lone 2 100 - 2 - HB ILE 100 - QB GLN 91 lone 2 76 - 3 - HB ILE 100 - QB GLN 391 lone 2 76 - 3 - HG2 ARG 123 - QB GLN 91 lone 1 90 - 1 - HG2 ARG 123 - QB GLN 391 lone 1 90 - 1 - 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 64 100 - 65 - 3250/3.0=11, 4.1/3243=8...(20) HB2 CYS 49 - HA PHE 392 OK 13 81 - 16 - 1.8/2003=3, 2002=3...(5) HB2 CYS 49 - HA PHE 92 OK 12 81 - 15 - 1.8/2003=3, 2002=3...(5) HD2 ARG 66 - HA PHE 392 OK 10 95 - 11 - 2.5/3232=2, 429/3.0=1...(4) HD2 ARG 66 - HA PHE 92 OK 10 95 - 11 - 2.5/3232=2, 429/3.0=1...(4) HE2 LYS 80 - HA PHE 392 lone 4 81 - 5 - HE2 LYS 80 - HA PHE 92 lone 4 81 - 5 - HA CYS 69 - HA PHE 392 lone 2 93 - 2 - HA CYS 69 - HA PHE 92 lone 2 93 - 2 - Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 2 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 76 100 - 76 - 384=14, 3.0/3250=13...(22) HA GLN 91 - HB2 PHE 92 OK 30 76 - 40 - 3.6/3250=16, 3.0/1158=10...(8) HA GLN 91 - HB2 PHE 392 OK 29 76 - 39 - 3.6/3250=12, 3.0/1158=10...(10) HA PRO 112 - HB2 PHE 92 OK 18 95 - 19 - 108/2.5=3, ~144=3...(5) HA PRO 112 - HB2 PHE 392 OK 17 95 - 18 - 108/2.4=3, ~144=2...(6) HA ILE 100 - HB2 PHE 92 poor 9 87 - 11 - ~1673=2, 3.0/247=1...(4) HA ILE 100 - HB2 PHE 392 poor 9 87 - 11 - ~1673=2, 3.0/247=1...(4) HA ARG 46 - HB2 PHE 392 lone 7 96 - 8 - ~662=2 HA ARG 46 - HB2 PHE 92 lone 7 96 - 7 - ~662=2 HA GLN 105 - HB2 PHE 392 lone 5 85 - 6 - 108/2.4=1 HA GLN 105 - HB2 PHE 92 lone 5 85 - 6 - 108/2.5=1 HD2 PRO 75 - HB2 PHE 392 lone 4 99 - 4 - HD2 PRO 75 - HB2 PHE 92 lone 4 99 - 4 - HB3 SER 79 - HB2 PHE 392 lone 3 100 - 3 - HB3 SER 79 - HB2 PHE 92 lone 3 100 - 3 - HA GLN 71 - HB2 PHE 392 lone 3 93 - 3 - HA GLN 71 - HB2 PHE 92 lone 3 93 - 3 - QA GLY 121 - HB2 PHE 392 lone 2 90 - 2 - QA GLY 121 - HB2 PHE 92 lone 2 90 - 2 - 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 83 100 - 83 - 1.8/875=9, 3.1/391=9...(41) HB2 LEU 65 - HA LEU 93 OK 25 90 - 28 - 764/3.0=3, 1.8/875=3...(14) HB2 LEU 65 - HA LEU 393 OK 25 90 - 27 - 764/2.9=3, 1.8/875=3...(14) 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 93 poor 9 83 - 11 - 4.5/1865=2, 1176/3.6=2 HB3 GLN 101 - HA LEU 393 poor 9 83 - 11 - 4.5/1865=2, 1176/3.6=2 QB ARG 46 - HA LEU 93 lone 7 99 - 8 - 3.4/660=1 QB ARG 46 - HA LEU 393 lone 7 99 - 7 - 3.4/660=1 HB3 PRO 112 - HA LEU 93 lone 4 78 - 6 - HB3 PRO 112 - HA LEU 393 lone 4 78 - 6 - HB2 ARG 74 - HA LEU 93 lone 2 98 - 2 - HB2 ARG 74 - HA LEU 393 lone 2 98 - 2 - HB3 GLU 113 - HA LEU 93 lone 2 96 - 2 - HB3 GLU 113 - HA LEU 393 lone 2 96 - 2 - HB3 GLU 125 - HA LEU 93 lone 2 100 - 2 - HB3 GLU 81 - HA LEU 93 lone 2 98 - 2 - HB3 GLU 125 - HA LEU 393 lone 2 100 - 2 - HB3 GLU 81 - HA LEU 393 lone 2 98 - 2 - HB3 ARG 103 - HA LEU 393 lone 2 93 - 2 - HB3 ARG 103 - HA LEU 93 lone 2 93 - 2 - HG LEU 122 - HA LEU 93 lone 2 100 - 2 - HG LEU 122 - HA LEU 393 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 89 100 - 89 - 4.3=71, 2.1/391=14...(17) HG LEU 93 + HA LEU 393 OK 82 100 - 82 - 2.1/391=12, 3285/2.9=9...(31) QG PRO 75 - HA LEU 93 OK 12 97 - 13 - ~3277=2, 3256/2.9=2...(7) QG PRO 75 - HA LEU 393 OK 12 97 - 13 - ~3277=2, 3256/3.0=2...(7) QB ARG 70 - HA LEU 393 lone 7 87 - 9 - 3256/3.0=2, 394/3.0=2...(4) QB ARG 70 - HA LEU 93 lone 7 87 - 8 - 3256/2.9=2, 394/2.9=2...(4) HB2 PRO 109 - HA LEU 393 lone 5 99 - 5 - HB2 PRO 109 - HA LEU 93 lone 5 99 - 5 - QB GLU 76 - HA LEU 393 lone 4 99 - 4 - QB GLU 76 - HA LEU 93 lone 4 99 - 4 - HB3 GLU 60 - HA LEU 93 lone 4 99 - 4 - HB3 GLU 60 - HA LEU 393 lone 3 99 - 3 - HB3 PRO 98 - HA LEU 393 lone 3 99 - 3 - HB3 PRO 98 - HA LEU 93 lone 3 99 - 3 - HB2 ARG 103 - HA LEU 393 lone 2 100 - 2 - HB2 ARG 103 - HA LEU 93 lone 2 100 - 2 - HB2 GLU 113 - HA LEU 93 lone 2 83 - 2 - HB2 GLU 113 - HA LEU 393 lone 2 83 - 2 - QB GLN 82 - HA LEU 93 lone 2 100 - 2 - QB GLN 82 - HA LEU 393 lone 2 100 - 2 - HB2 GLU 81 - HA LEU 93 lone 2 89 - 2 - HB3 PRO 126 - HA LEU 93 lone 1 92 - 2 - HB2 GLU 81 - HA LEU 393 lone 1 89 - 2 - HB3 PRO 126 - HA LEU 393 lone 1 92 - 2 - HB2 GLU 53 - HA LEU 393 lone 1 76 - 1 - HB2 GLU 53 - 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 - QB ARG 123 - HA LEU 393 lone 1 76 - 1 - QB ARG 123 - HA LEU 93 lone 1 76 - 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 - 4.0=100 QD1 LEU 93 + HA LEU 393 OK 84 100 - 84 - 2.1/391=13, 2.1/389=12...(28) HB3 LEU 96 + HA LEU 93 OK 48 92 - 52 - 3.1/3261=13, 3.1/3260=11...(14) HB3 LEU 96 + HA LEU 393 OK 47 92 - 52 - 3.1/3261=13, 3.1/3260=11...(14) QD1 LEU 118 - HA LEU 93 OK 16 100 - 16 - 3923/3.0=6, 395/2.9=2...(4) QD1 LEU 118 - HA LEU 393 OK 16 100 - 16 - 3923/2.9=6, 395/3.0=2...(4) QD2 LEU 118 - HA LEU 93 OK 12 83 - 14 - ~3923=4, 2.1/388=1...(4) QD2 LEU 118 - HA LEU 393 OK 12 83 - 14 - ~3923=4, 2.1/388=1...(4) ?HB3 LEU 73 - HA LEU 393 lone 5 100 - 5 - ?HB3 LEU 73 - HA LEU 93 lone 5 100 - 5 - QG1 VAL 88 - HA LEU 93 lone 5 63 - 8 - 8193/3261=1, 766/3.0=1 QG1 VAL 88 - HA LEU 393 lone 5 63 - 7 - 766/2.9=1, 8193/3261=1 Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 2 out of 10 assignments used, quality = 0.94: * QD2 LEU 93 + HA LEU 93 OK 79 100 - 79 - 4.0=56, 3253/2.9=10...(17) QD2 LEU 93 + HA LEU 393 OK 71 100 - 71 - 881=12, 2.1/389=8...(30) QD1 LEU 45 - HA LEU 93 OK 17 78 - 22 - 2.1/3274=4, 3.1/875=2...(7) QD1 LEU 45 - HA LEU 393 OK 17 78 - 22 - 2.1/3274=4, 3.1/875=2...(7) HG LEU 73 - HA LEU 393 OK 14 99 - 14 - 3.0/3261=2, 2.1/1923=2...(6) HG LEU 73 - HA LEU 93 OK 13 99 - 13 - 2.1/1923=1, 3.0/3261=1...(6) ?HB3 LEU 73 - HA LEU 393 lone 9 98 - 9 - 767/2.9=3, 3251/3.0=1...(4) ?HB3 LEU 73 - HA LEU 93 lone 8 98 - 8 - 767/3.0=2, 3251/2.9=1...(4) QD1 LEU 89 - HA LEU 93 lone 4 87 - 4 - QD1 LEU 89 - HA LEU 393 lone 4 87 - 4 - 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=13, 875/1.8=11...(40) HA2 GLY 94 + HB2 LEU 393 OK 58 100 - 58 - 2.9/3280=8, 3305/3.9=6...(19) HA2 GLY 94 + HB2 LEU 93 OK 53 100 - 53 - 2.9/3280=11, ~1178=8...(14) HA LEU 45 - HB2 LEU 393 OK 36 97 - 37 - 3.0/684=4, 871/1.8=3...(19) HA LEU 45 - HB2 LEU 93 OK 35 97 - 37 - 3.0/684=4, 871/1.8=3...(18) HA LEU 62 - HB2 LEU 393 OK 13 60 - 22 - 2.9/3281=2, ~3282=2...(12) HA LEU 62 - HB2 LEU 93 OK 13 60 - 21 - 2.9/3281=2, ~3282=2...(12) HA LEU 84 - HB2 LEU 393 lone 5 97 - 5 - HA LEU 84 - HB2 LEU 93 lone 5 97 - 5 - 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 80 100 - 80 - 3256/1.8=10, 2.1/3271=9...(34) QB ARG 70 - HB2 LEU 393 OK 19 87 - 22 - ~3276=4, ~3275=4...(10) QB ARG 70 - HB2 LEU 93 OK 19 87 - 22 - ~3276=4, ~3275=4...(9) QG PRO 75 - HB2 LEU 393 OK 15 97 - 16 - 2.2/3277=3, ~2681=2...(6) QG PRO 75 - HB2 LEU 93 OK 15 97 - 16 - 2.2/3277=3, ~2681=2...(6) HB2 PRO 109 - HB2 LEU 393 poor 10 99 - 10 - ~3275=1, ~3276=1...(5) HB2 PRO 109 - HB2 LEU 93 lone 10 99 - 10 - ~3275=1, ~3276=1...(5) QB GLU 76 - HB2 LEU 393 lone 4 99 - 4 - QB GLU 76 - HB2 LEU 93 lone 4 99 - 4 - HB3 PRO 98 - HB2 LEU 393 lone 4 99 - 4 - HB3 PRO 98 - HB2 LEU 93 lone 4 99 - 4 - HB3 GLU 60 - HB2 LEU 93 lone 4 99 - 4 - HB3 GLU 60 - HB2 LEU 393 lone 4 99 - 4 - HB2 GLU 113 - HB2 LEU 93 lone 3 83 - 3 - HB2 GLU 113 - HB2 LEU 393 lone 3 83 - 3 - HB2 ARG 103 - HB2 LEU 393 lone 3 100 - 3 - HB2 ARG 103 - HB2 LEU 93 lone 3 100 - 3 - QB GLN 82 - HB2 LEU 93 lone 2 100 - 2 - QB GLN 82 - HB2 LEU 393 lone 2 100 - 2 - HB2 GLU 81 - HB2 LEU 93 lone 2 89 - 2 - HB2 GLU 81 - HB2 LEU 393 lone 2 89 - 2 - HB3 PRO 126 - HB2 LEU 393 lone 1 92 - 1 - HB3 PRO 126 - HB2 LEU 93 lone 1 92 - 1 - HB2 GLU 53 - HB2 LEU 393 lone 1 76 - 1 - HB2 GLU 53 - HB2 LEU 93 lone 1 76 - 1 - QB ARG 123 - HB2 LEU 393 lone 1 76 - 1 - QB ARG 123 - HB2 LEU 93 lone 1 76 - 1 - 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=12, 3254/1.8=11...(35) HB3 LEU 96 - HB2 LEU 393 OK 36 92 - 39 - 3.1/3258=7, ~3260=4...(14) HB3 LEU 96 - HB2 LEU 93 OK 36 92 - 39 - 3.1/3258=7, ~3260=4...(14) QD1 LEU 118 - HB2 LEU 393 OK 16 100 - 16 - 3923/3.9=4, 3254/1.8=2...(5) QD1 LEU 118 - HB2 LEU 93 OK 15 100 - 15 - 3923/4.0=4, 3254/1.8=2...(5) QD2 LEU 118 - HB2 LEU 393 poor 10 83 - 12 - 2.1/3930=1, 3929=1 QD2 LEU 118 - HB2 LEU 93 poor 10 83 - 11 - 2.1/3930=1, 3929=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 2 63 - 3 - QG1 VAL 88 - HB2 LEU 93 lone 2 63 - 3 - 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 86 100 - 86 - 3267=13, 3251/1.8=12...(36) QD1 LEU 45 - HB2 LEU 393 OK 23 78 - 30 - ~3274=3, 3.1/3257=3...(14) QD1 LEU 45 - HB2 LEU 93 OK 23 78 - 30 - ~3274=3, 3.1/3257=3...(14) HG LEU 73 - HB2 LEU 393 OK 17 99 - 17 - 3251/1.8=2, 391/3.0=2...(6) HG LEU 73 - HB2 LEU 93 OK 16 99 - 16 - 3251/1.8=2, 391/2.9=2...(6) ?HB3 LEU 73 - HB2 LEU 393 lone 10 98 - 10 - 767/3.9=3, 391/3.0=2...(5) ?HB3 LEU 73 - HB2 LEU 93 lone 9 98 - 9 - 767/4.0=2, 391/2.9=1...(4) QD1 LEU 89 - HB2 LEU 393 lone 4 87 - 5 - QD1 LEU 89 - HB2 LEU 93 lone 4 87 - 4 - Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 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 36 100 - 37 - 400=10, 1111/3.0=6...(10) QB ALA 43 - HA ALA 395 lone 6 100 - 6 - 2.9/129=1, 3.6/128=1 QB ALA 43 - HA ALA 95 lone 6 100 - 6 - 2.9/129=1, 3.6/128=1 HG LEU 45 - HA ALA 395 lone 3 100 - 3 - HG LEU 45 - HA ALA 95 lone 3 100 - 3 - QG ARG 66 - HA ALA 395 lone 2 81 - 3 - QG ARG 48 - HA ALA 395 lone 2 99 - 2 - QG ARG 48 - HA ALA 95 lone 2 99 - 2 - QG ARG 66 - HA ALA 95 lone 2 81 - 3 - 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 95 lone 1 68 - 1 - QG ARG 74 - HA ALA 395 lone 1 68 - 1 - ?HB3 LEU 73 - HA ALA 395 lone 0 47 - 0 - ?HB3 LEU 73 - HA ALA 95 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 32 100 - 32 - 399=9, 3.0/1111=5...(10) HA LEU 87 - QB ALA 395 lone 9 100 - 9 - 3.0/8172=3, 4.0/1712=1 HA LEU 87 - QB ALA 95 lone 9 100 - 9 - 3.0/8172=3, 4.0/1712=1 HA PRO 38 - QB ALA 395 lone 1 73 - 1 - HA PRO 38 - QB ALA 95 lone 1 73 - 1 - 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 67 100 - 67 - 406=13, 408/2.3=9...(19) HB2 PRO 58 - HA PRO 398 OK 22 99 - 22 - 2137=6, 411/2.3=2...(8) HB2 PRO 58 - HA PRO 98 OK 22 99 - 22 - 2137=6, 411/2.3=2...(8) HG2 GLN 101 - HA PRO 398 OK 20 71 - 29 - 3.9/3433=5, 3518/4.5=4...(8) HG2 GLN 101 - HA PRO 98 OK 18 71 - 25 - 3.9/3433=4, 3.5/3436=4...(8) QG GLN 105 - HA PRO 398 lone 10 100 - 10 - 2.1/1082=2, 4.4/513=1 QG GLN 105 - HA PRO 98 lone 10 100 - 10 - 2.1/1082=2, 4.4/513=1 HG2 GLU 60 - HA PRO 398 lone 2 99 - 2 - HG2 GLU 60 - HA PRO 98 lone 2 99 - 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 98 lone 1 87 - 1 - HG2 GLU 81 - HA PRO 398 lone 1 87 - 1 - HG2 GLU 67 - HA PRO 398 lone 1 71 - 2 - HG2 GLU 114 - HA PRO 398 lone 1 98 - 1 - HG2 GLU 114 - HA PRO 98 lone 1 98 - 1 - HG2 GLU 67 - HA PRO 98 lone 1 71 - 1 - HG2 GLU 76 - HA PRO 398 lone 1 96 - 1 - HG2 GLU 76 - HA PRO 98 lone 1 96 - 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 63 100 - 63 - 1.8/406=9, 408/2.3=9...(18) HB2 PRO 109 - HA PRO 398 OK 12 100 - 12 - 3692=3, 3.0/3433=2...(5) HB2 PRO 109 - HA PRO 98 OK 12 100 - 12 - 3692=3, 3.0/3433=2...(5) HB VAL 104 - HA PRO 398 OK 11 76 - 15 - 1.9/3578=3, 410=2...(6) HB VAL 104 - HA PRO 98 OK 11 76 - 15 - 1.9/3578=3, 410=2...(7) HB2 ARG 103 - HA PRO 398 lone 8 99 - 8 - 3.8/3435=2 HB2 ARG 103 - HA PRO 98 lone 7 99 - 7 - 3.8/3435=2 HG LEU 93 - HA PRO 398 lone 3 99 - 3 - 2.1/3449=1 HG LEU 93 - HA PRO 98 lone 3 99 - 3 - 2.1/3449=1 HB3 PRO 126 - HA PRO 398 lone 2 99 - 2 - HB3 GLU 60 - HA PRO 398 lone 2 90 - 2 - HB3 PRO 126 - HA PRO 98 lone 2 99 - 2 - HB3 GLU 60 - HA PRO 98 lone 2 90 - 2 - QB GLU 76 - HA PRO 398 lone 1 100 - 1 - QB GLU 76 - HA PRO 98 lone 1 100 - 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 98 lone 1 97 - 1 - QG PRO 75 - HA PRO 398 lone 1 100 - 1 - QG PRO 75 - HA PRO 98 lone 1 100 - 1 - QB GLU 54 - HA PRO 398 lone 1 60 - 1 - QB ARG 70 - HA PRO 398 lone 1 97 - 1 - QB ARG 70 - HA PRO 98 lone 1 97 - 1 - QB GLN 82 - HA PRO 398 lone 1 97 - 1 - QB GLU 54 - HA PRO 98 lone 1 60 - 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 398 lone 1 92 - 1 - HB2 GLU 53 - HA PRO 98 lone 1 92 - 1 - HB2 GLU 113 - HA PRO 398 lone 0 63 - 0 - HB2 GLU 113 - HA PRO 98 lone 0 63 - 0 - 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, 3444/3.6=14...(12) HA ALA 116 - HA PRO 398 lone 6 65 - 9 - 3.0/3438=2, ~1622=2...(4) HA ALA 116 - HA PRO 98 lone 6 65 - 9 - 3.0/3438=2, ~1622=2...(4) HA LEU 65 - HA PRO 398 lone 1 83 - 1 - HA LEU 65 - HA PRO 98 lone 1 83 - 1 - 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 67 100 - 67 - 403=12, 2.3/408=9...(19) HA GLU 99 - HB2 PRO 398 OK 31 97 - 32 - 3.0/3440=6, 2030/4.0=5...(10) HA ALA 102 - HB2 PRO 398 poor 8 60 - 13 - ~3437=4, ~3448=4...(4) HA ALA 102 - HB2 PRO 98 poor 7 60 - 12 - ~3448=3, ~3437=3, 2.1/1796=1 HA GLU 99 - HB2 PRO 98 lone 7 97 - 7 - ~3444=2, ~3445=2, ~465=1 HA ARG 103 - HB2 PRO 398 lone 6 81 - 7 - ~3435=2 HA ARG 103 - HB2 PRO 98 lone 5 81 - 7 - ~3435=2 HA PHE 50 - HB2 PRO 398 lone 2 83 - 3 - HA PHE 50 - HB2 PRO 98 lone 2 83 - 2 - HD2 PRO 112 - HB2 PRO 398 lone 1 63 - 2 - HD2 PRO 112 - HB2 PRO 98 lone 1 63 - 2 - HA LEU 86 - HB2 PRO 98 lone 0 60 - 1 - HA LEU 86 - HB2 PRO 398 lone 0 60 - 1 - HA ARG 74 - HB2 PRO 398 lone 0 60 - 1 - HA ARG 74 - HB2 PRO 98 lone 0 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 50 100 - 50 - 411=9, 2.3/406=6...(19) HB VAL 104 - HB2 PRO 398 lone 7 76 - 9 - 411=1, ~3578=1 HB VAL 104 - HB2 PRO 98 lone 7 76 - 9 - 411=1, ~3578=1 HB2 PRO 109 - HB2 PRO 398 lone 7 100 - 6 - 3692/2.3=2 HB2 PRO 109 - HB2 PRO 98 lone 6 100 - 6 - 3692/2.3=2 HB2 ARG 103 - 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 - HB2 ARG 103 - HB2 PRO 98 lone 2 99 - 2 - HB3 GLU 60 - HB2 PRO 398 lone 2 90 - 2 - HB3 GLU 60 - HB2 PRO 98 lone 2 90 - 2 - HB3 PRO 126 - HB2 PRO 398 lone 1 99 - 1 - HB2 GLU 81 - HB2 PRO 98 lone 1 71 - 2 - HB2 GLU 81 - HB2 PRO 398 lone 1 71 - 2 - HB3 PRO 126 - HB2 PRO 98 lone 1 99 - 1 - QB GLU 76 - HB2 PRO 98 lone 1 100 - 1 - QB GLU 76 - HB2 PRO 398 lone 1 100 - 1 - QB GLU 54 - HB2 PRO 398 lone 1 60 - 2 - QB GLU 54 - HB2 PRO 98 lone 1 60 - 2 - QB GLN 82 - HB2 PRO 98 lone 1 97 - 1 - QB GLN 82 - HB2 PRO 398 lone 1 97 - 1 - QG PRO 75 - HB2 PRO 398 lone 1 100 - 1 - QG PRO 75 - HB2 PRO 98 lone 1 100 - 1 - QB ARG 70 - HB2 PRO 398 lone 1 97 - 1 - QB ARG 70 - HB2 PRO 98 lone 1 97 - 1 - HB2 GLU 53 - HB2 PRO 398 lone 0 92 - 0 - HB2 GLU 53 - HB2 PRO 98 lone 0 92 - 0 - QB ARG 123 - HB2 PRO 398 lone 0 92 - 0 - QB ARG 123 - HB2 PRO 98 lone 0 92 - 0 - HB2 GLU 113 - HB2 PRO 98 lone 0 63 - 0 - HB2 GLU 113 - HB2 PRO 398 lone 0 63 - 0 - 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 76 100 - 76 - 413/1.8=14, 405/2.3=11...(25) HA ALA 116 - HB2 PRO 398 poor 7 65 - 11 - 2.1/1622=2, ~1563=1, 413/1.8=1 HA ALA 116 - HB2 PRO 98 poor 7 65 - 11 - 2.1/1622=2, ~1563=1, 413/1.8=1 HA LEU 65 - HB2 PRO 398 lone 1 83 - 1 - HA LEU 65 - HB2 PRO 98 lone 1 83 - 1 - 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 71 100 - 71 - 1083=12, 406/1.8=11...(19) HA GLU 99 - HB3 PRO 398 OK 36 97 - 37 - 3.0/3441=7, 2030/4.0=6...(11) HA PRO 98 - HB VAL 104 OK 13 74 - 18 - 3578/1.9=3, 404=2...(8) HA PRO 98 - HB VAL 404 OK 13 74 - 17 - 3578/1.9=3, 404=2...(8) HA ARG 103 - HB VAL 104 OK 12 53 - 23 - 3578/1.9=8, 3.6/3576=5...(8) HA ARG 103 - HB VAL 404 OK 11 53 - 21 - 3578/1.9=5, 3570/3.0=3...(10) HA GLU 99 - HB3 PRO 98 poor 10 97 - 10 - ~3444=2, ~3445=2...(5) HA ALA 102 - HB3 PRO 398 poor 9 60 - 14 - ~3437=4, ~3448=4, ~484=1...(5) HA ALA 102 - HB3 PRO 98 poor 8 60 - 13 - ~3448=4, ~3437=4...(4) HA ARG 103 - HB3 PRO 398 lone 8 81 - 10 - ~3435=2, 3.0/3442=1, 443=1 HA ARG 103 - HB3 PRO 98 lone 7 81 - 9 - ~3435=2 HA ALA 102 - HB VAL 104 poor 6 37 - 15 - ~3593=4, 1586/1.9=3...(6) HA ALA 102 - HB VAL 404 poor 6 37 - 15 - ~3593=4, 1586/1.9=3...(6) HA GLU 99 - HB VAL 404 lone 5 69 - 7 - 3578/1.9=1, 3.6/3442=1 HA GLU 99 - HB VAL 104 lone 5 69 - 7 - 3578/1.9=1, 3.6/3442=1 HA PHE 50 - HB3 PRO 398 lone 2 83 - 3 - HA PHE 50 - HB3 PRO 98 lone 2 83 - 3 - HD2 PRO 112 - HB3 PRO 398 lone 1 63 - 2 - HD2 PRO 112 - HB3 PRO 98 lone 1 63 - 2 - HA LEU 86 - HB VAL 404 lone 1 37 - 3 - HA LEU 86 - HB VAL 104 lone 1 37 - 3 - HD2 PRO 112 - HB VAL 404 lone 1 39 - 3 - HD2 PRO 112 - HB VAL 104 lone 1 39 - 3 - HA LEU 86 - HB3 PRO 98 lone 1 60 - 1 - HA LEU 86 - HB3 PRO 398 lone 1 60 - 1 - HA ARG 74 - HB3 PRO 398 lone 1 60 - 1 - HA ARG 74 - HB3 PRO 98 lone 1 60 - 1 - HA ARG 74 - HB VAL 404 lone 1 37 - 1 - HA ARG 74 - HB VAL 104 lone 1 37 - 1 - HA PHE 50 - HB VAL 404 lone 1 55 - 1 - HA PHE 50 - HB VAL 104 lone 0 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 54 100 - 54 - 408=12, 406/2.3=6...(19) HB2 PRO 58 - HB3 PRO 398 OK 19 99 - 19 - 2137/2.3=4, 8259/3.0=1, ~124=1 HB2 PRO 58 - HB3 PRO 98 OK 18 99 - 19 - 2137/2.3=4, 8259/3.0=1, ~124=1 QG GLN 105 - HB VAL 104 poor 9 74 - 13 - 3605/4.4=3, ~3600=3...(4) HG2 GLN 101 - HB3 PRO 398 poor 7 71 - 10 - 3518/5.0=3, 4095/2.3=2, ~4094=1 HB2 PRO 98 - HB VAL 104 lone 7 74 - 9 - 408=2, ~3578=1, 2.3/1083=1 HB2 PRO 98 - HB VAL 404 lone 7 74 - 9 - 408=2, ~3578=1, 2.3/1083=1 QG GLN 105 - HB VAL 404 lone 6 74 - 9 - 3605/4.4=2, ~3601=2...(4) HG2 GLN 101 - HB3 PRO 98 lone 6 71 - 8 - 4095/2.3=2, 3518/5.0=1, ~4094=1 QG GLN 105 - HB3 PRO 398 lone 6 100 - 6 - QG GLN 105 - HB3 PRO 98 lone 5 100 - 5 - HG2 GLN 101 - HB VAL 404 lone 4 45 - 9 - 3504/1.9=1, 1.8/4099=1 HG2 GLN 101 - HB VAL 104 lone 4 45 - 8 - 3504/1.9=1, 1.8/4099=1 HG2 GLU 60 - HB3 PRO 398 lone 1 99 - 1 - HB2 PRO 58 - HB VAL 104 lone 1 72 - 2 - HG2 GLU 60 - HB3 PRO 98 lone 1 99 - 1 - HB2 PRO 58 - HB VAL 404 lone 1 72 - 2 - HG2 GLU 81 - HB3 PRO 98 lone 1 87 - 1 - HG2 GLU 60 - HB VAL 404 lone 1 72 - 2 - HG2 GLU 81 - HB3 PRO 398 lone 1 87 - 1 - HG2 GLU 60 - HB VAL 104 lone 1 72 - 1 - HG2 GLU 85 - HB3 PRO 98 lone 1 98 - 1 - HG2 GLU 85 - HB3 PRO 398 lone 1 98 - 1 - HG2 GLU 76 - HB3 PRO 98 lone 1 96 - 1 - HG2 GLU 76 - HB3 PRO 398 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 114 - HB VAL 104 lone 1 70 - 1 - HG2 GLU 67 - HB3 PRO 398 lone 1 71 - 1 - HG2 GLU 114 - HB VAL 404 lone 1 70 - 1 - HG2 GLU 67 - HB3 PRO 98 lone 1 71 - 1 - HG2 GLU 76 - HB VAL 404 lone 1 67 - 1 - HG2 GLU 76 - HB VAL 104 lone 1 67 - 1 - HG2 GLU 85 - HB VAL 404 lone 0 70 - 0 - HG2 GLU 85 - HB VAL 104 lone 0 70 - 0 - 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 75 100 - 76 - 409/1.8=14, 405/2.3=11...(25) HD2 PRO 98 - HB VAL 104 lone 7 74 - 10 - ~3596=2, ~3595=1...(5) HD2 PRO 98 - HB VAL 404 lone 7 74 - 10 - ~3596=2, 3.6/1083=1...(5) HA ALA 116 - HB3 PRO 398 poor 7 65 - 10 - ~1622=2, 409/1.8=1, ~1563=1 HA ALA 116 - HB3 PRO 98 lone 6 65 - 10 - ~1622=2, 409/1.8=1, ~1563=1 HA LEU 65 - HB VAL 404 lone 1 55 - 2 - HA LEU 65 - HB VAL 104 lone 1 55 - 2 - HA LEU 65 - HB3 PRO 398 lone 1 83 - 1 - HA LEU 65 - HB3 PRO 98 lone 1 83 - 1 - HA ALA 116 - HB VAL 404 lone 0 41 - 1 - HA ALA 116 - HB VAL 104 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 40 100 - 40 - 417=8, 2.1/416=6...(17) HB2 GLN 101 - HA GLU 399 OK 14 97 - 15 - 4.0/2032=3, 3532/3.6=2...(6) HG3 GLN 101 - HA GLU 399 OK 14 99 - 14 - 4.9/2032=2, 4102/3.6=2...(8) HB2 GLN 101 - HA GLU 99 OK 13 97 - 13 - 4.0/2032=2, 3532/3.6=2...(5) HG3 GLN 101 - HA GLU 99 OK 13 99 - 13 - 4.9/2032=2, 4102/3.6=2...(7) HB2 GLU 41 - HA GLU 399 OK 12 99 - 12 - 2936/3.0=7, 26/3.4=1 HB2 GLU 41 - HA GLU 99 OK 11 99 - 11 - 2936/3.0=7, 26/3.4=1 HG LEU 68 - HA PHE 350 OK 10 84 - 12 - ~2013=2, ~2009=2, ~778=2...(7) HG LEU 68 - HA PHE 50 OK 10 84 - 12 - ~2013=2, ~2009=2, ~778=2...(7) HB3 PRO 97 - HA GLU 399 lone 8 97 - 9 - ~1190=4, 1191/3.0=2 HB3 PRO 97 - HA GLU 99 lone 4 97 - 4 - ~1190=2 QB GLU 99 - HA PHE 350 lone 3 86 - 3 - QB GLU 99 - HA PHE 50 lone 3 86 - 3 - HB2 GLN 101 - HA PHE 350 lone 2 79 - 2 - HB2 GLN 101 - HA PHE 50 lone 2 79 - 2 - HG3 GLN 101 - HA PHE 350 lone 2 83 - 2 - HG3 GLN 101 - HA PHE 50 lone 1 83 - 2 - HB3 PRO 58 - HA GLU 399 lone 1 60 - 2 - HB3 PRO 58 - HA GLU 99 lone 1 60 - 2 - HB3 PRO 97 - HA PHE 350 lone 1 79 - 1 - HB3 PRO 97 - HA PHE 50 lone 1 79 - 1 - QG PRO 126 - HA GLU 399 lone 1 78 - 1 - QG PRO 126 - HA GLU 99 lone 1 78 - 1 - HB2 GLU 125 - HA GLU 399 lone 1 95 - 1 - HB2 GLU 125 - HA GLU 99 lone 1 95 - 1 - HG LEU 68 - HA GLU 399 lone 1 99 - 1 - HG LEU 68 - HA GLU 99 lone 1 99 - 1 - QG PRO 38 - HA PHE 350 lone 1 86 - 1 - HB3 PRO 58 - HA PHE 350 lone 0 45 - 1 - HB3 PRO 58 - HA PHE 50 lone 0 45 - 1 - QG PRO 38 - HA GLU 399 lone 0 100 - 0 - QG PRO 38 - HA PHE 50 lone 0 86 - 0 - QG PRO 38 - HA GLU 99 lone 0 100 - 0 - HB2 GLU 125 - HA PHE 50 lone 0 77 - 1 - HB2 GLU 125 - HA PHE 350 lone 0 77 - 1 - HB2 GLU 113 - HA GLU 399 lone 0 60 - 1 - HB2 GLU 113 - HA GLU 99 lone 0 60 - 1 - HB2 GLU 41 - HA PHE 350 lone 0 84 - 0 - HB2 GLU 41 - HA PHE 50 lone 0 84 - 0 - QB GLU 54 - HA PHE 350 lone 0 47 - 1 - QB GLU 54 - HA PHE 50 lone 0 47 - 1 - HB2 GLU 113 - HA PHE 50 lone 0 45 - 1 - HB2 GLU 113 - HA PHE 350 lone 0 45 - 1 - QB GLU 54 - HA GLU 399 lone 0 63 - 0 - QB GLU 54 - HA GLU 99 lone 0 63 - 0 - QG PRO 126 - HA PHE 350 lone 0 61 - 0 - QG PRO 126 - HA PHE 50 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 47 100 - 47 - 1411=10, 419/2.5=7...(16) HG2 GLU 41 - HA GLU 399 lone 8 78 - 10 - ~2936=4, 3.0/415=1...(4) HG2 GLU 41 - HA GLU 99 lone 8 78 - 10 - ~2936=4, 3.0/415=1...(4) HB VAL 88 - HA GLU 399 lone 4 92 - 4 - QG GLU 99 - HA PHE 350 lone 4 86 - 4 - HB VAL 88 - HA GLU 99 lone 3 92 - 4 - QG GLU 99 - HA PHE 50 lone 3 86 - 4 - HG3 GLU 60 - HA GLU 399 lone 2 90 - 2 - HG3 GLU 60 - HA GLU 99 lone 2 90 - 2 - HB2 LEU 87 - HA GLU 399 lone 1 97 - 1 - HB2 LEU 87 - HA GLU 99 lone 1 97 - 1 - HB2 PRO 126 - HA GLU 399 lone 1 68 - 2 - HB2 PRO 126 - HA GLU 99 lone 1 68 - 2 - HB2 LEU 87 - HA PHE 350 lone 1 79 - 1 - HB2 LEU 87 - HA PHE 50 lone 1 79 - 1 - HB VAL 88 - HA PHE 350 lone 1 74 - 1 - HB VAL 88 - HA PHE 50 lone 1 74 - 1 - HG3 GLU 60 - HA PHE 350 lone 1 72 - 1 - HG3 GLU 60 - HA PHE 50 lone 1 72 - 1 - HB2 PRO 126 - HA PHE 350 lone 0 52 - 1 - HB2 PRO 126 - HA PHE 50 lone 0 52 - 1 - HG2 GLU 41 - HA PHE 350 lone 0 61 - 0 - HG2 GLU 41 - HA PHE 50 lone 0 61 - 0 - Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 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 42 100 - 42 - 415=7, 416/2.1=6...(17) HA PRO 98 - QB GLU 399 OK 19 97 - 20 - 3.6/3452=5, 3439/3.4=4...(8) HA PRO 98 - QB GLU 99 OK 10 97 - 11 - 3.6/1191=6, 3435/4.0=2 HD2 PRO 112 - HB2 GLU 413 poor 8 45 - 18 - 549/4.0=3, 3771=2...(5) HD2 PRO 112 - HB2 GLU 113 poor 7 45 - 16 - 549/4.0=3, 3771=2...(5) HA ALA 102 - QB GLU 399 lone 6 85 - 7 - ~2033=1, 1592/4.0=1 HA ALA 102 - QB GLU 99 lone 6 85 - 7 - ~2033=1, 1592/4.0=1 HA PHE 50 - QB GLU 399 lone 3 97 - 3 - HA PHE 50 - QB GLU 99 lone 3 97 - 3 - HA ARG 74 - QB GLU 399 lone 3 85 - 3 - HA ARG 74 - QB GLU 99 lone 2 85 - 3 - HD2 PRO 112 - QB GLU 399 lone 2 87 - 2 - HD2 PRO 112 - QB GLU 99 lone 2 87 - 2 - HA ARG 74 - HB2 GLU 413 lone 1 43 - 2 - HA ARG 74 - HB2 GLU 113 lone 1 43 - 1 - HA GLU 99 - HB2 GLU 113 lone 0 59 - 1 - HA GLU 99 - HB2 GLU 413 lone 0 59 - 1 - HA PHE 50 - HB2 GLU 113 lone 0 54 - 1 - HA PHE 50 - HB2 GLU 413 lone 0 54 - 1 - HA ALA 102 - HB2 GLU 413 lone 0 43 - 0 - HA ALA 102 - HB2 GLU 113 lone 0 43 - 0 - HA PRO 98 - HB2 GLU 113 lone 0 54 - 0 - HA PRO 98 - HB2 GLU 413 lone 0 54 - 0 - 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 30 100 - 30 - 3454=7, 416/2.5=4...(14) HG2 GLU 41 - QB GLU 99 lone 4 78 - 5 - ~2936=2 HG2 GLU 41 - QB GLU 399 lone 4 78 - 5 - ~2936=2 HB VAL 88 - QB GLU 399 lone 2 92 - 2 - HB VAL 88 - QB GLU 99 lone 2 92 - 2 - HB VAL 88 - HB2 GLU 113 lone 1 49 - 2 - HB VAL 88 - HB2 GLU 413 lone 1 49 - 2 - HG3 GLU 60 - QB GLU 399 lone 1 90 - 1 - HB2 LEU 87 - QB GLU 399 lone 1 97 - 1 - HG3 GLU 60 - QB GLU 99 lone 1 90 - 1 - HB2 LEU 87 - QB GLU 99 lone 1 97 - 1 - HG3 GLU 60 - HB2 GLU 113 lone 1 48 - 2 - 2240/4.2=1 HG3 GLU 60 - HB2 GLU 413 lone 1 48 - 2 - 2240/4.7=1 HB2 PRO 126 - QB GLU 399 lone 1 68 - 1 - HB2 PRO 126 - QB GLU 99 lone 1 68 - 1 - HB2 LEU 87 - HB2 GLU 113 lone 0 53 - 1 - HB2 LEU 87 - HB2 GLU 413 lone 0 53 - 1 - QG GLU 99 - HB2 GLU 113 lone 0 59 - 0 - QG GLU 99 - HB2 GLU 413 lone 0 59 - 0 - HB2 PRO 126 - HB2 GLU 413 lone 0 33 - 0 - HB2 PRO 126 - HB2 GLU 113 lone 0 33 - 0 - HG2 GLU 41 - HB2 GLU 113 lone 0 39 - 0 - HG2 GLU 41 - HB2 GLU 413 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 84 100 - 84 - 426=15, 2.1/1617=13...(37) HG2 ARG 103 - HA ILE 400 OK 38 87 - 44 - 1.8/3549=7, 2.5/3551=7...(21) HG2 ARG 103 - HA ILE 100 OK 37 87 - 42 - 1.8/3549=7, 2.5/3551=6...(20) HG2 ARG 123 - HA ILE 100 OK 20 99 - 21 - 1.8/3549=3, 3548=3...(10) HG2 ARG 123 - HA ILE 400 OK 20 99 - 20 - 1.8/3549=3, 3548=3...(9) HG3 PRO 112 - HA ILE 100 OK 19 99 - 19 - 3777/3.2=3, ~3789=1...(6) HG3 PRO 112 - HA ILE 400 OK 19 99 - 19 - 3777/3.2=2, ~3789=1...(6) HB3 GLU 41 - HA ILE 100 OK 12 85 - 14 - 2665/3.9=1, 4.0/737=1...(7) HB3 GLU 41 - HA ILE 400 OK 12 85 - 14 - 4.0/737=2, 2665/3.9=1...(7) HB3 ARG 74 - HA ILE 400 OK 10 89 - 11 - 2.5/423=1, 4.0/313=1, ~2671=1 HB3 ARG 74 - HA ILE 100 OK 10 89 - 11 - 2.5/423=1, 4.0/313=1, ~2671=1 HG LEU 86 - HA ILE 100 lone 9 98 - 9 - HG LEU 86 - HA ILE 400 lone 9 98 - 9 - HG LEU 87 - HA ILE 100 lone 7 99 - 7 - HG LEU 87 - HA ILE 400 lone 7 99 - 7 - HG LEU 84 - HA ILE 100 lone 6 100 - 6 - 2.1/3006=1 HG LEU 84 - HA ILE 400 lone 6 100 - 6 - 2.1/3006=1 HB3 ARG 124 - HA ILE 400 lone 2 90 - 2 - HB3 ARG 124 - HA ILE 100 lone 2 90 - 2 - HG2 GLN 91 - HA ILE 100 lone 1 76 - 2 - HG2 GLN 91 - HA ILE 400 lone 1 76 - 2 - HB3 GLU 53 - HA ILE 400 lone 1 73 - 2 - HB3 GLU 53 - HA ILE 100 lone 1 73 - 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, 3.0/2732=9...(19) QG2 ILE 100 + HA ILE 400 OK 66 100 - 66 - 1617=15, 3.0/2732=8...(33) QD1 ILE 100 + HA ILE 100 OK 56 83 - 68 - 4.2=41, 3.0/1617=11...(14) QD1 ILE 100 + HA ILE 400 OK 52 83 - 63 - 2732=10, 2.1/424=9...(25) HB3 LEU 96 - HA ILE 100 OK 19 83 - 23 - ~3464=3, ~3465=3...(10) HB3 LEU 96 - HA ILE 400 OK 19 83 - 23 - ~3464=3, ~3465=3...(10) QG1 VAL 88 - HA ILE 400 OK 18 99 - 18 - ~1610=4, 8198/3.9=2...(6) QG1 VAL 88 - HA ILE 100 OK 17 99 - 18 - ~1610=4, 8198/3.9=2...(6) QQG VAL 104 - HA ILE 400 OK 11 63 - 17 - 2.8/737=5, 1.9/3455=1...(5) QQG VAL 104 - HA ILE 100 OK 11 63 - 17 - 2.8/737=5, 1.9/3455=1...(5) QG1 VAL 77 - HA ILE 400 lone 5 100 - 5 - QG1 VAL 77 - HA ILE 100 lone 5 100 - 5 - QG2 VAL 77 - HA ILE 400 lone 5 93 - 5 - QG2 VAL 77 - HA ILE 100 lone 5 93 - 5 - QD2 LEU 86 - HA ILE 100 lone 5 97 - 5 - QD2 LEU 86 - HA ILE 400 lone 5 97 - 5 - QD2 LEU 118 - HA ILE 100 lone 1 92 - 2 - QD2 LEU 118 - HA ILE 400 lone 1 92 - 2 - ?HB3 LEU 73 - HA ILE 400 lone 1 100 - 1 - ?HB3 LEU 73 - HA ILE 100 lone 1 100 - 1 - 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 85 100 - 85 - 3482=18, 1.8/424=16...(26) HB3 LEU 122 - HA ILE 400 OK 16 99 - 17 - 3.1/4005=2, 429/3.0=2...(7) HB3 LEU 122 - HA ILE 100 OK 16 99 - 17 - 3.1/4005=2, 429/3.0=2...(7) QG ARG 66 - HA ILE 400 OK 14 93 - 15 - 2412/3.2=2, 429/3.0=2...(5) QG ARG 66 - HA ILE 100 OK 14 93 - 15 - 2412/3.2=2, 429/3.0=2...(5) QG ARG 74 - HA ILE 400 OK 13 98 - 13 - 429/3.0=2, 4.2/313=1...(5) QG ARG 74 - HA ILE 100 OK 13 98 - 13 - 429/3.0=2, 4.2/313=1...(5) QB ALA 63 - HA ILE 400 lone 1 63 - 1 - QB ALA 63 - HA ILE 100 lone 1 63 - 1 - ?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=87, 2.1/2732=15...(19) HG13 ILE 100 + HA ILE 400 OK 81 100 - 81 - 2734=17, 2.1/2732=13...(27) HG3 LYS 80 - HA ILE 400 OK 16 100 - 16 - 2890/3.0=6, 2891/3.6=3...(5) HG3 LYS 80 - HA ILE 100 OK 16 100 - 16 - 2890/3.0=6, 2891/3.6=3...(5) ?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 78 83 - 94 - 3.2=90, 3.0/2732=9...(19) * QD1 ILE 100 + HA ILE 100 OK 69 100 - 69 - 4.2=41, 3.0/1617=11...(15) QD1 ILE 100 + HA ILE 400 OK 66 100 - 66 - 2732=13, 2.1/424=9...(25) QG2 ILE 100 + HA ILE 400 OK 53 83 - 64 - 1617=12, 3.0/2732=8...(33) QQG VAL 104 - HA ILE 400 OK 18 99 - 19 - 2.8/737=5, 3583/3.0=2...(5) QQG VAL 104 - HA ILE 100 OK 18 99 - 18 - 2.8/737=5, 3583/3.0=2...(5) QG1 VAL 88 - HA ILE 400 OK 11 65 - 16 - ~1610=4, 8198/3.9=2...(5) QG1 VAL 88 - HA ILE 100 OK 11 65 - 16 - ~1610=4, 8198/3.9=2...(5) QD1 LEU 122 - HA ILE 400 OK 10 97 - 11 - 4005=2, 3994/3.0=2...(4) QD1 LEU 122 - HA ILE 100 OK 10 97 - 11 - 4005=2, 3994/3.0=2...(4) QD2 LEU 122 - HA ILE 400 lone 9 96 - 9 - 2.1/4005=2, 3.1/423=1, ~3994=1 QD2 LEU 122 - HA ILE 100 lone 8 96 - 9 - 2.1/4005=2, 3.1/423=1 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 100 lone 5 97 - 5 - QD2 LEU 86 - HA ILE 400 lone 5 97 - 5 - QG1 VAL 77 - HA ILE 400 lone 4 76 - 5 - QG1 VAL 77 - HA ILE 100 lone 4 76 - 5 - ?HB3 LEU 73 - HA ILE 400 lone 1 100 - 1 - ?HB3 LEU 73 - HA ILE 100 lone 1 100 - 1 - 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 84 100 - 84 - 1617/2.1=13, 424/3.0=12...(37) HD2 PRO 75 - HB ILE 400 OK 15 97 - 16 - 2684=2, 1.8/2677=2...(6) HD2 PRO 75 - HB ILE 100 OK 15 97 - 16 - 2684=2, 1.8/2677=2...(6) HA PHE 92 - HB ILE 100 poor 9 87 - 11 - 3231/3.2=3, 3231/2.1=2 HA PHE 92 - HB ILE 400 poor 9 87 - 11 - 3231/3.2=3, 3231/2.1=2 HB3 SER 111 - HB ILE 100 lone 4 89 - 5 - 4.9/3483=1 HB3 SER 111 - HB ILE 400 lone 4 89 - 5 - 4.9/3483=1 HB3 SER 79 - HB ILE 400 lone 2 93 - 2 - HB3 SER 79 - HB ILE 100 lone 2 93 - 2 - HA GLU 90 - HB ILE 400 lone 1 65 - 2 - HA GLU 90 - HB ILE 100 lone 1 65 - 2 - 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 70 83 - 85 - 3.2=78, 2732/3.0=7...(13) QG2 ILE 100 + HB ILE 400 OK 67 100 - 67 - 625=9, 1617/3.0=7...(37) QD1 ILE 100 + HB ILE 400 OK 55 83 - 66 - 2.1/430=8, 2.1/429=8...(31) HB3 LEU 96 - HB ILE 100 OK 33 83 - 40 - 3.1/3464=6, 3.1/3463=5...(16) HB3 LEU 96 - HB ILE 400 OK 33 83 - 39 - 3.1/3464=6, 3.1/3463=5...(16) QG1 VAL 88 - HB ILE 400 OK 26 99 - 26 - ~1610=5, 8198/3.0=2...(12) QG1 VAL 88 - HB ILE 100 OK 26 99 - 26 - ~1610=5, 8198/2.9=2...(12) QQG VAL 104 - HB ILE 400 poor 9 63 - 15 - 2.8/733=2, ~1676=2, ~737=2 QQG VAL 104 - HB ILE 100 poor 9 63 - 15 - 2.8/733=2, ~1676=2, ~737=2 QD2 LEU 86 - HB ILE 100 lone 7 97 - 7 - QD2 LEU 86 - HB ILE 400 lone 7 97 - 7 - QG1 VAL 77 - HB ILE 400 lone 4 100 - 4 - QG1 VAL 77 - HB ILE 100 lone 4 100 - 4 - QG2 VAL 77 - HB ILE 400 lone 4 93 - 4 - QG2 VAL 77 - HB ILE 100 lone 4 93 - 4 - QD2 LEU 118 - HB ILE 100 lone 1 92 - 1 - QD2 LEU 118 - HB ILE 400 lone 1 92 - 1 - ?HB3 LEU 73 - HB ILE 400 lone 1 100 - 1 - ?HB3 LEU 73 - HB ILE 100 lone 1 100 - 1 - 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 81 100 - 81 - 1.8/430=11, 3466/3.0=11...(36) HB3 LEU 122 - HB ILE 400 OK 17 99 - 17 - 2722/3.2=2, 1611/2.1=2...(4) HB3 LEU 122 - HB ILE 100 OK 16 99 - 17 - 2722/3.2=2, 1611/2.1=2...(4) QG ARG 66 - HB ILE 400 OK 14 93 - 16 - 2412/2.1=2, 3473/3.0=1...(5) QG ARG 66 - HB ILE 100 OK 14 93 - 15 - 2412/2.1=2, 3473/2.9=1...(5) QG ARG 74 - HB ILE 400 OK 13 98 - 13 - 2660=2, 1611/2.1=1, 423/3.0=1 QG ARG 74 - HB ILE 100 OK 13 98 - 13 - 2660=1, 1611/2.1=1...(4) QB ALA 63 - HB ILE 400 lone 1 63 - 1 - QB ALA 63 - HB ILE 100 lone 1 63 - 1 - ?HB3 LEU 73 - HB ILE 400 lone 0 52 - 1 - ?HB3 LEU 73 - HB ILE 100 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 88 100 - 88 - 3466/3.0=13, 1.8/429=13...(36) HG3 LYS 80 - HB ILE 400 OK 19 100 - 19 - 2890/3.9=5, 2891/4.2=3...(6) HG3 LYS 80 - HB ILE 100 OK 18 100 - 18 - 2890/3.9=5, 2891/4.5=3...(6) ?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...(13) QG2 ILE 100 + HB ILE 100 OK 83 83 - 100 - 2.1=100 QD1 ILE 100 + HB ILE 400 OK 69 100 - 69 - 631=8, 2723/3.0=8...(31) QG2 ILE 100 + HB ILE 400 OK 54 83 - 65 - 625=8, 3.2/430=6...(36) QQG VAL 104 - HB ILE 400 OK 16 99 - 17 - 2.8/733=2, ~1676=2...(6) QG1 VAL 88 - HB ILE 100 OK 16 65 - 25 - ~1610=5, 2.1/8231=2...(13) QG1 VAL 88 - HB ILE 400 OK 16 65 - 25 - ~1610=5, 2.1/8231=2...(12) QQG VAL 104 - HB ILE 100 OK 16 99 - 16 - 2.8/733=2, ~1676=2...(6) QD1 LEU 122 - HB ILE 400 OK 11 97 - 12 - 4013/3.0=1, 4005/3.0=1...(4) QD1 LEU 122 - HB ILE 100 OK 11 97 - 11 - 4013/2.9=1, 4005/3.0=1...(4) QD2 LEU 122 - HB ILE 400 poor 10 96 - 10 - 3.1/429=1, 4010/3.0=1 QD2 LEU 122 - HB ILE 100 poor 10 96 - 10 - 3.1/429=1, 4010/2.9=1 QD2 LEU 86 - HB ILE 100 lone 7 97 - 7 - QD2 LEU 86 - HB ILE 400 lone 7 97 - 7 - QG2 VAL 77 - HB ILE 400 lone 4 99 - 4 - QG2 VAL 77 - HB ILE 100 lone 4 99 - 4 - QG1 VAL 77 - HB ILE 400 lone 3 76 - 4 - QG1 VAL 77 - HB ILE 100 lone 3 76 - 4 - ?HB3 LEU 73 - HB ILE 400 lone 1 100 - 1 - ?HB3 LEU 73 - HB ILE 100 lone 1 100 - 1 - 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 82 100 - 82 - 3.9=56, 1.8/656=14...(20) HB2 GLN 101 + HA GLN 401 OK 72 100 - 72 - 435=12, 1.8/3516=10...(32) HG3 GLN 101 + HA GLN 401 OK 70 100 - 70 - 4089=14, 1.8/656=12...(25) QB GLU 99 - HA GLN 401 OK 18 97 - 18 - 4.0/244=4, ~453=3...(7) QB GLU 99 - HA GLN 101 OK 17 97 - 18 - 4.0/244=3, ~453=3...(7) HB2 GLU 125 - HA GLN 401 OK 11 100 - 11 - 435=2, 1.8/3508=1, 4074/3.0=1 HB2 GLU 125 - HA GLN 101 OK 11 100 - 10 - 435=2, 1.8/3508=1, 4074/3.0=1 HB3 PRO 58 - HA GLN 401 lone 7 87 - 8 - HB3 PRO 58 - HA GLN 101 lone 7 87 - 8 - HB3 PRO 97 - HA GLN 401 lone 4 78 - 5 - HB3 PRO 97 - HA GLN 101 lone 4 78 - 5 - HG LEU 68 - HA GLN 401 lone 3 89 - 3 - HG LEU 68 - HA GLN 101 lone 3 89 - 3 - HB2 GLU 41 - HA GLN 401 lone 2 100 - 2 - HB2 GLU 41 - HA GLN 101 lone 2 100 - 2 - QG PRO 126 - HA GLN 401 lone 1 97 - 1 - QG PRO 126 - HA GLN 101 lone 1 97 - 1 - QG PRO 38 - HA GLN 401 lone 1 97 - 1 - QG PRO 38 - HA GLN 101 lone 1 97 - 1 - 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 = 0.98: * HG2 GLN 101 + HA GLN 101 OK 93 98 - 94 - 3.9=80, 1.8/4089=19...(24) HG2 GLN 101 + HA GLN 401 OK 79 98 - 81 - 656=20, 1.8/4089=15...(27) QG GLU 99 - HA GLN 401 poor 9 65 - 14 - 4.7/244=4, ~2032=2...(5) QG GLU 99 - HA GLN 101 poor 9 65 - 14 - 4.7/244=3, ~2032=2...(5) HB2 PRO 58 - HA GLN 401 poor 8 63 - 12 - HB2 PRO 58 - HA GLN 101 poor 7 63 - 12 - HG2 GLU 67 - HA GLN 401 lone 4 98 - 4 - HG2 GLU 67 - HA GLN 101 lone 4 98 - 4 - HG3 GLU 60 - HA GLN 401 lone 3 97 - 3 - HG3 GLU 60 - HA GLN 101 lone 3 97 - 3 - HG2 GLU 114 - HA GLN 401 lone 2 71 - 3 - HG2 GLU 76 - HA GLN 401 lone 2 78 - 2 - HG2 GLU 114 - HA GLN 101 lone 2 71 - 2 - HG2 GLU 76 - HA GLN 101 lone 2 78 - 2 - 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 83 100 - 83 - 3516/1.8=15, 4089/2.9=13...(32) HA GLN 101 - HB2 GLU 425 OK 12 84 - 14 - 3516/1.8=2, 433=1, 3.0/4074=1 HA GLN 101 - HB2 GLU 125 OK 12 84 - 13 - 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 = 0.96: * HG2 GLN 101 + HB2 GLN 101 OK 91 98 - 92 - 3.0=87, 3511/1.8=14...(12) HG2 GLN 101 + HB2 GLN 401 OK 53 98 - 55 - 3511/1.8=8, 656/3.0=7...(23) QG GLU 99 - HB2 GLN 401 lone 6 65 - 9 - 4.7/3532=2 HG2 GLN 101 - HB2 GLU 425 lone 5 80 - 6 - QG GLU 99 - HB2 GLN 101 lone 5 65 - 8 - 4.7/3532=2 HG2 GLN 101 - HB2 GLU 125 lone 5 80 - 6 - HB2 PRO 58 - HB2 GLU 425 poor 5 46 - 10 - HB2 PRO 58 - HB2 GLU 125 lone 5 46 - 10 - HB2 PRO 58 - HB2 GLN 401 lone 4 63 - 7 - HB2 PRO 58 - HB2 GLN 101 lone 4 63 - 7 - HG2 GLU 67 - HB2 GLN 401 lone 3 98 - 3 - HG2 GLU 67 - HB2 GLN 101 lone 3 98 - 3 - 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 1 78 - 2 - HG2 GLU 76 - HB2 GLN 101 lone 1 78 - 2 - HG2 GLU 114 - HB2 GLN 401 lone 1 71 - 1 - HG2 GLU 114 - HB2 GLN 101 lone 1 71 - 1 - HG2 GLU 85 - HB2 GLN 401 lone 1 71 - 1 - HG2 GLU 85 - HB2 GLN 101 lone 1 71 - 1 - HG2 GLU 76 - HB2 GLU 425 lone 1 59 - 1 - HG2 GLU 76 - HB2 GLU 125 lone 1 59 - 1 - QG GLU 99 - HB2 GLU 425 lone 0 49 - 1 - QG GLU 99 - HB2 GLU 125 lone 0 49 - 1 - HG2 GLU 67 - HB2 GLU 425 lone 0 80 - 0 - HG2 GLU 67 - HB2 GLU 125 lone 0 80 - 0 - HG3 GLU 60 - HB2 GLU 425 lone 0 78 - 0 - HG3 GLU 60 - HB2 GLU 125 lone 0 78 - 0 - HG2 GLU 114 - HB2 GLU 425 lone 0 53 - 0 - HG2 GLU 114 - HB2 GLU 125 lone 0 53 - 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 26 100 - 26 - 440=7, 1210/3.0=5...(10) QB ALA 42 - HA ALA 402 lone 2 100 - 2 - QB ALA 42 - HA ALA 102 lone 2 100 - 2 - HB3 LEU 118 - HA ALA 402 lone 2 83 - 2 - HB3 LEU 118 - HA ALA 102 lone 2 83 - 2 - QB ALA 55 - HA ALA 402 lone 2 95 - 2 - QB ALA 55 - HA ALA 102 lone 2 95 - 2 - ?HB3 LEU 73 - HA ALA 402 lone 1 71 - 1 - ?HB3 LEU 73 - HA ALA 102 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 23 100 - 23 - 439=7, 3.0/1210=4...(9) HA GLU 99 - QB ALA 402 lone 4 85 - 5 - 2033/2.9=2, 3.6/1794=1 HA GLU 99 - QB ALA 102 lone 4 85 - 5 - 2033/2.9=2, 3.6/1794=1 HA PRO 98 - QB ALA 402 lone 4 60 - 7 - 3437/2.9=2, 3448=2 HA PRO 98 - QB ALA 102 lone 4 60 - 6 - 3437/2.9=2, 3448=1 HA PHE 50 - QB ALA 402 lone 3 98 - 3 - HA PHE 50 - QB ALA 102 lone 3 98 - 3 - HA ARG 74 - QB ALA 402 lone 3 100 - 3 - HA ARG 74 - QB ALA 102 lone 2 100 - 2 - HD2 PRO 112 - QB ALA 402 lone 2 100 - 2 - HD2 PRO 112 - QB ALA 102 lone 2 100 - 2 - HA GLN 64 - QB ALA 402 lone 2 96 - 2 - HA GLN 64 - QB ALA 102 lone 2 96 - 2 - HA ALA 102 - QB ALA 342 lone 2 67 - 2 - HA ALA 102 - QB ALA 42 lone 1 67 - 2 - HA PHE 50 - QB ALA 42 lone 1 63 - 1 - HA PHE 50 - QB ALA 342 lone 1 63 - 1 - HA GLN 64 - QB ALA 42 lone 0 60 - 0 - HA GLN 64 - QB ALA 342 lone 0 60 - 0 - HD2 PRO 112 - QB ALA 342 lone 0 67 - 0 - HD2 PRO 112 - QB ALA 42 lone 0 67 - 0 - HA ARG 74 - QB ALA 42 lone 0 67 - 0 - HA ARG 74 - QB ALA 342 lone 0 67 - 0 - HA GLU 99 - QB ALA 42 lone 0 50 - 0 - HA GLU 99 - QB ALA 342 lone 0 50 - 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 = 0.99: * HB2 ARG 103 + HA ARG 103 OK 99 100 - 99 - 3.0=98, 448/3.9=8...(13) HB2 ARG 103 - HA ARG 403 OK 39 100 - 40 - 446=6, 1.8/3541=5...(14) HB2 ARG 103 - HA LEU 386 OK 11 69 - 16 - 446=3, 1.8/3541=2...(6) HB2 ARG 103 - HA LEU 86 OK 11 69 - 16 - 446=2, 1.8/3541=2...(6) HB2 PRO 109 - HA LEU 86 poor 7 68 - 10 - 3692=2, 1094/3.0=2 HB2 PRO 109 - HA LEU 386 poor 7 68 - 10 - 3692=2, 1094/3.0=2 HB3 PRO 98 - HA ARG 403 lone 7 99 - 7 - ~3435=1 HB3 PRO 98 - HA ARG 103 lone 6 99 - 6 - ~3435=1 QB ARG 70 - HA ARG 403 lone 6 89 - 7 - 4.0/220=1 QB ARG 70 - HA ARG 103 lone 6 89 - 6 - 4.0/220=1 HB2 PRO 109 - HA ARG 103 lone 5 100 - 5 - 3692=1, 3704/3.6=1 HB2 PRO 109 - HA ARG 403 lone 5 100 - 5 - 3692=1, 3704/3.6=1 QG PRO 75 - HA LEU 386 lone 4 65 - 6 - 3264/4.0=4 QG PRO 75 - HA LEU 86 lone 4 65 - 6 - 3264/4.0=4 QB GLU 76 - HA LEU 386 lone 4 68 - 5 - 258=1 QB GLU 76 - HA LEU 86 lone 4 68 - 5 - 258=1 HG LEU 93 - HA LEU 386 lone 3 69 - 4 - 3264/4.0=2 HG LEU 93 - HA LEU 86 lone 3 69 - 4 - 3264/4.0=2 QB GLU 76 - HA ARG 403 lone 3 100 - 2 - QB GLU 76 - HA ARG 103 lone 2 100 - 2 - QB ARG 70 - HA LEU 386 lone 2 55 - 3 - QB ARG 70 - HA LEU 86 lone 2 55 - 3 - QB ARG 123 - HA ARG 403 lone 2 78 - 2 - QB ARG 123 - HA ARG 103 lone 2 78 - 2 - HB3 PRO 126 - HA ARG 103 lone 1 93 - 1 - QG PRO 75 - HA ARG 403 lone 1 98 - 1 - HB3 PRO 126 - HA ARG 403 lone 1 93 - 1 - QG PRO 75 - HA ARG 103 lone 1 98 - 1 - QB ARG 123 - HA LEU 86 lone 1 47 - 3 - QB ARG 123 - HA LEU 386 lone 1 47 - 3 - HG LEU 93 - HA ARG 403 lone 1 100 - 1 - HG LEU 93 - HA ARG 103 lone 1 100 - 1 - QB GLN 82 - HA LEU 86 lone 1 69 - 2 - QB GLN 82 - HA LEU 386 lone 1 69 - 1 - HB3 PRO 126 - HA LEU 386 lone 1 60 - 2 - HB3 PRO 126 - HA LEU 86 lone 1 60 - 2 - HB3 PRO 98 - HA LEU 86 lone 1 67 - 1 - HB3 PRO 98 - HA LEU 386 lone 1 67 - 1 - HB3 GLU 60 - HA ARG 403 lone 1 98 - 1 - HB3 GLU 60 - HA ARG 103 lone 1 98 - 1 - QB GLN 82 - HA ARG 403 lone 0 100 - 0 - QB GLN 82 - HA ARG 103 lone 0 100 - 0 - HB2 GLU 53 - HA LEU 86 lone 0 47 - 1 - HB2 GLU 53 - HA LEU 386 lone 0 47 - 1 - HB2 GLU 113 - HA ARG 103 lone 0 81 - 0 - HB2 GLU 113 - HA ARG 403 lone 0 81 - 0 - HB3 GLU 60 - HA LEU 86 lone 0 65 - 1 - HB3 GLU 60 - HA LEU 386 lone 0 65 - 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 - QB GLU 54 - HA ARG 403 lone 0 78 - 0 - QB GLU 54 - HA ARG 103 lone 0 78 - 0 - HB2 GLU 81 - HA LEU 86 lone 0 54 - 0 - HB2 GLU 81 - HA LEU 386 lone 0 54 - 0 - HB2 GLU 113 - HA LEU 86 lone 0 49 - 0 - HB2 GLU 113 - HA LEU 386 lone 0 49 - 0 - 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 - 43 - 3541=7, 1.8/446=6...(19) HG LEU 118 - HA ARG 403 OK 14 85 - 16 - 3.0/3558=4, 2.1/887=3...(6) HG LEU 118 - HA ARG 103 OK 13 85 - 16 - 3.0/3558=3, 2.1/887=3...(6) HB3 ARG 103 - HA LEU 386 OK 12 69 - 18 - 3541=3, 1.8/446=3...(7) HB3 ARG 103 - HA LEU 86 OK 12 69 - 17 - 3541=3, 1.8/446=3...(7) HG LEU 122 - HA ARG 403 OK 11 85 - 13 - 4004=2, ~3994=2...(4) HG LEU 122 - HA ARG 103 OK 10 85 - 12 - 4004=2, ~3994=2...(4) QB ARG 46 - HA ARG 403 lone 5 98 - 5 - QB ARG 46 - HA ARG 103 lone 5 98 - 5 - HB3 PRO 109 - HA LEU 86 lone 3 34 - 9 - 1.8/3692=3, ~1094=1, ~382=1 HB3 PRO 109 - HA LEU 386 lone 3 34 - 9 - 1.8/3692=3, ~1094=1, ~382=1 HB3 PRO 112 - HA LEU 86 lone 3 67 - 4 - HB3 PRO 112 - HA LEU 386 lone 3 67 - 4 - HB3 PRO 109 - HA ARG 103 lone 3 60 - 4 - 1.8/3692=2 HB3 PRO 109 - HA ARG 403 lone 2 60 - 4 - 1.8/3692=1 HG LEU 118 - HA LEU 386 lone 2 52 - 3 - HG LEU 118 - HA LEU 86 lone 2 52 - 3 - QB ALA 61 - HA ARG 103 lone 2 78 - 2 - 1668/3.0=1 QB ALA 61 - HA ARG 403 lone 2 78 - 2 - 1668/3.0=1 HB2 LEU 93 - HA ARG 403 lone 1 92 - 2 - HB2 LEU 93 - HA ARG 103 lone 1 92 - 2 - HB2 ARG 74 - HA ARG 403 lone 1 99 - 1 - QB ARG 46 - HA LEU 86 lone 1 65 - 2 - QB ARG 46 - HA LEU 386 lone 1 65 - 2 - HB2 ARG 74 - HA ARG 103 lone 1 99 - 1 - HB3 PRO 112 - HA ARG 403 lone 1 99 - 1 - HB3 PRO 112 - HA ARG 103 lone 1 99 - 1 - HG LEU 122 - HA LEU 86 lone 1 52 - 2 - HG LEU 122 - HA LEU 386 lone 1 52 - 2 - HB2 LEU 93 - HA LEU 86 lone 1 58 - 2 - HB2 LEU 93 - HA LEU 386 lone 1 58 - 2 - HB2 ARG 124 - HA ARG 403 lone 1 87 - 1 - HB2 ARG 124 - HA ARG 103 lone 1 87 - 1 - HB3 GLU 113 - HA ARG 103 lone 1 100 - 1 - HB3 GLU 113 - HA ARG 403 lone 1 100 - 1 - HB3 GLU 125 - HA ARG 403 lone 1 83 - 1 - HB3 GLU 125 - HA ARG 103 lone 1 83 - 1 - HB2 ARG 74 - HA LEU 386 lone 0 67 - 1 - HB2 ARG 74 - HA LEU 86 lone 0 67 - 1 - HB3 GLU 113 - HA LEU 86 lone 0 69 - 1 - HB3 GLU 113 - HA LEU 386 lone 0 69 - 1 - HB3 GLU 81 - HA ARG 403 lone 0 73 - 0 - HB3 GLU 81 - HA ARG 103 lone 0 73 - 0 - HB2 ARG 124 - HA LEU 386 lone 0 54 - 1 - HB2 ARG 124 - HA LEU 86 lone 0 54 - 1 - QB ALA 61 - HA LEU 86 lone 0 47 - 1 - QB ALA 61 - HA LEU 386 lone 0 47 - 1 - HB3 GLU 81 - HA LEU 86 lone 0 43 - 1 - HB3 GLU 81 - HA LEU 386 lone 0 43 - 1 - HB3 GLU 125 - HA LEU 386 lone 0 50 - 0 - HB3 GLU 125 - HA LEU 86 lone 0 50 - 0 - Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.92 A): 2 out of 36 assignments used, quality = 0.94: * QD ARG 103 + HA ARG 103 OK 89 100 - 89 - 4.4=72, 2.5/3544=15...(14) QD ARG 103 + HA ARG 403 OK 51 100 - 52 - 3552=10, 2.5/3544=7...(17) HA LEU 73 - HA LEU 386 OK 17 65 - 25 - 2650/4.0=11, 4.1/1785=3...(7) HA LEU 73 - HA LEU 86 OK 16 65 - 25 - 2650/4.0=11, 4.1/1785=3...(7) QD ARG 103 - HA LEU 386 OK 16 69 - 23 - 3552=4, 3061/4.0=3...(8) QD ARG 103 - HA LEU 86 OK 15 69 - 22 - 3552=4, 3061/4.0=3...(8) HA LEU 73 - HA ARG 403 OK 15 98 - 15 - 449/3.0=2, 729/3.6=1...(5) HA LEU 73 - HA ARG 103 OK 14 98 - 14 - 449/3.0=2, 729/3.6=1...(4) HD3 PRO 97 - HA ARG 403 lone 9 99 - 9 - 729/3.6=2 HD3 PRO 97 - HA ARG 103 lone 9 99 - 9 - 729/3.6=2 HD2 ARG 70 - HA ARG 403 lone 9 90 - 10 - 449/3.0=1, 729/3.6=1, 2601/3.0=1 QD ARG 46 - HA ARG 403 lone 9 97 - 9 - 3552=2, 449/3.0=1 HD2 ARG 70 - HA ARG 103 lone 9 90 - 10 - 729/3.6=1, 449/3.0=1, 2601/3.0=1 QD ARG 46 - HA ARG 103 lone 8 97 - 8 - 3552=2, 449/3.0=1 HD2 ARG 70 - HA LEU 386 lone 4 57 - 6 - HD2 ARG 70 - HA LEU 86 lone 4 57 - 6 - HD2 ARG 108 - HA ARG 403 lone 3 65 - 4 - HD2 ARG 108 - HA ARG 103 lone 3 65 - 4 - HD3 PRO 97 - HA LEU 386 lone 2 66 - 4 - 3061/4.0=1 HD3 PRO 97 - HA LEU 86 lone 2 66 - 4 - 3061/4.0=1 HB2 PHE 50 - HA ARG 403 lone 2 92 - 2 - HB2 PHE 50 - HA ARG 103 lone 2 92 - 2 - QD ARG 124 - HA ARG 403 lone 1 76 - 2 - QD ARG 46 - HA LEU 386 lone 1 64 - 2 - QD ARG 46 - HA LEU 86 lone 1 64 - 2 - QD ARG 124 - HA ARG 103 lone 1 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 - 3 - ~302=1 HB2 PHE 47 - HA LEU 386 lone 1 34 - 3 - ~302=1 HD2 ARG 108 - HA LEU 386 lone 1 38 - 2 - HD2 ARG 108 - HA LEU 86 lone 1 38 - 2 - HB2 PHE 50 - HA LEU 386 lone 1 58 - 1 - HB2 PHE 50 - HA LEU 86 lone 1 58 - 1 - QD ARG 124 - HA LEU 386 lone 1 45 - 1 - QD ARG 124 - HA LEU 86 lone 1 45 - 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=7...(23) HA LEU 86 - HB2 ARG 403 OK 22 99 - 22 - 3541/1.8=3, 3.0/1094=2...(11) HA LEU 86 - HB2 ARG 103 OK 21 99 - 21 - 3541/1.8=3, 3.0/1094=2...(11) HA LEU 118 - HB2 ARG 403 OK 15 97 - 15 - 3541/1.8=2, 1857/4.7=2...(4) HA LEU 118 - HB2 ARG 103 OK 13 97 - 13 - 3541/1.8=2, 1857/4.3=2...(4) HA PRO 98 - HB2 ARG 403 poor 9 81 - 11 - 3435/4.1=2, 3578/5.0=1...(5) HA PRO 98 - HB2 ARG 103 lone 7 81 - 9 - 3435/3.8=2, 739/4.3=1, 1083=1 HA GLU 76 - HB2 ARG 403 lone 4 97 - 4 - HA GLU 76 - HB2 ARG 103 lone 3 97 - 3 - HA GLU 67 - HB2 ARG 403 lone 1 57 - 2 - HA GLU 67 - HB2 ARG 103 lone 1 57 - 2 - HA2 GLY 57 - HB2 ARG 403 lone 1 68 - 1 - HA2 GLY 57 - HB2 ARG 103 lone 1 68 - 1 - HA3 GLY 39 - HB2 ARG 403 lone 0 60 - 1 - HA3 GLY 39 - HB2 ARG 103 lone 0 60 - 1 - 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 72 100 - 72 - 3.0=66, 3.9/443=4...(9) HG2 ARG 103 + HB2 ARG 403 OK 19 100 - 19 - 2.5/449=3, 3.9/446=2...(7) HB ILE 100 + HB2 ARG 403 OK 14 87 - 16 - 2.1/3543=2, 3.9/3568=1 HB ILE 100 + HB2 ARG 103 OK 13 87 - 15 - 2.1/3543=2, 3.9/3568=1 HG LEU 86 - HB2 ARG 403 poor 8 65 - 13 - 2.1/3543=1 HB2 LEU 122 - HB2 ARG 403 lone 8 92 - 9 - ~4007=1 HG LEU 86 - HB2 ARG 103 poor 8 65 - 12 - 2.1/3543=1 HB2 LEU 122 - HB2 ARG 103 lone 7 92 - 8 - HG2 ARG 123 - HB2 ARG 403 lone 2 97 - 2 - HG2 ARG 123 - HB2 ARG 103 lone 2 97 - 2 - 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 - 3.4=100 QD ARG 103 - HB2 ARG 403 OK 41 100 - 42 - 3552/3.0=5, 2.5/448=5...(18) HA LEU 73 - HB2 ARG 403 OK 13 98 - 13 - 3.0/3569=2, 445/3.0=1 HA LEU 73 - HB2 ARG 103 OK 11 98 - 12 - 3.0/3569=1, 445/3.0=1...(4) HD2 ARG 70 - HB2 ARG 403 poor 9 90 - 10 - 2576=1 HD2 ARG 70 - HB2 ARG 103 lone 9 90 - 10 - 2576=1 QD ARG 46 - HB2 ARG 403 lone 8 97 - 8 - 3550/2.9=1 QD ARG 46 - HB2 ARG 103 lone 7 97 - 7 - HD3 PRO 97 - HB2 ARG 403 lone 7 99 - 7 - 729/4.7=1 HD3 PRO 97 - HB2 ARG 103 lone 7 99 - 7 - 729/4.3=1 HD2 ARG 108 - HB2 ARG 403 lone 2 65 - 3 - HD2 ARG 108 - HB2 ARG 103 lone 2 65 - 3 - HB2 PHE 50 - HB2 ARG 403 lone 2 92 - 2 - HB2 PHE 50 - HB2 ARG 103 lone 2 92 - 2 - QD ARG 124 - HB2 ARG 403 lone 1 76 - 2 - QD ARG 124 - HB2 ARG 103 lone 1 76 - 2 - HB2 PHE 47 - HB2 ARG 403 lone 1 60 - 2 - HB2 PHE 47 - HB2 ARG 103 lone 1 60 - 1 - 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 - 51 - 1.9/452=9, 454=8...(16) HB3 GLN 101 - HA VAL 104 OK 30 92 - 33 - ~3534=5, ~3597=4...(13) HB3 GLN 101 - HA VAL 404 OK 30 92 - 33 - ~3534=5, ~3597=4...(13) HB3 PRO 98 - HA VAL 104 OK 16 76 - 22 - 454=2, 456/2.3=2...(7) HB3 PRO 98 - HA VAL 404 OK 16 76 - 21 - 454=2, 456/2.4=2...(7) HB2 PRO 109 - HA VAL 104 OK 15 71 - 21 - 4085/3.6=4, ~3597=2...(12) HB2 PRO 109 - HA VAL 404 OK 14 71 - 20 - 4085/3.6=4, ~3597=2...(10) HB3 PRO 126 - HA VAL 104 OK 10 90 - 11 - 1.8/3587=3, 4085/3.6=1 HB3 PRO 126 - HA VAL 404 OK 10 90 - 11 - 1.8/3587=3, 4085/3.6=1 QB ARG 70 - HA VAL 404 lone 8 95 - 8 - 3.2/3574=1 QB ARG 70 - HA VAL 104 lone 8 95 - 8 - 3.2/3574=1 HB2 LEU 65 - HA VAL 404 lone 5 85 - 6 - HB2 LEU 65 - HA VAL 104 lone 5 85 - 6 - QB ARG 123 - HA VAL 404 lone 3 99 - 3 - QB ARG 123 - HA VAL 104 lone 3 99 - 3 - QG PRO 75 - HA VAL 104 lone 2 81 - 2 - QG PRO 75 - HA VAL 404 lone 2 81 - 2 - QB GLU 76 - HA VAL 404 lone 2 71 - 2 - QB GLU 76 - HA VAL 104 lone 2 71 - 2 - HB2 GLU 53 - HA VAL 104 lone 1 99 - 1 - HB2 GLU 53 - HA VAL 404 lone 1 99 - 1 - HB3 GLU 81 - HA VAL 104 lone 0 68 - 1 - HB3 GLU 81 - HA VAL 404 lone 0 68 - 1 - Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 1 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 44 100 - 44 - 681=9, 3582/3.0=5...(19) QD1 ILE 100 - HA VAL 104 OK 12 99 - 13 - 2.1/3480=1, 726/3.0=1...(5) QD1 ILE 100 - HA VAL 404 OK 12 99 - 13 - 2.1/3480=1, 726/3.0=1...(5) QG2 ILE 100 - HA VAL 404 poor 9 63 - 14 - 1676/3.0=2, ~737=1...(4) QG2 ILE 100 - HA VAL 104 poor 9 63 - 14 - 1676/3.0=2, ~737=1...(4) QD1 LEU 122 - HA VAL 404 lone 3 100 - 3 - QD1 LEU 122 - HA VAL 104 lone 3 100 - 3 - QD2 LEU 122 - HA VAL 404 lone 3 100 - 3 - QD2 LEU 122 - HA VAL 104 lone 3 100 - 3 - QD2 LEU 86 - HA VAL 404 lone 2 87 - 2 - QD2 LEU 86 - HA VAL 104 lone 2 87 - 2 - QG2 VAL 77 - HA VAL 404 lone 2 93 - 2 - QG2 VAL 77 - HA VAL 104 lone 2 93 - 2 - ?HB3 LEU 73 - HA VAL 404 lone 1 100 - 1 - ?HB3 LEU 73 - HA VAL 104 lone 1 100 - 1 - 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 - 47 - 452/1.9=8, 451=6...(16) HA VAL 104 - HB3 PRO 98 OK 14 74 - 19 - 2.3/456=2, 451=2...(7) HA VAL 104 - HB3 PRO 398 OK 14 74 - 19 - 2.3/456=2, 451=2...(7) HD3 PRO 58 - HB3 PRO 398 OK 13 58 - 23 - ~2137=3, 2155/1.8=2...(9) HD3 PRO 58 - HB3 PRO 98 OK 13 58 - 23 - ~2137=3, 2155/1.8=2...(9) HD2 PRO 97 - HB3 PRO 398 OK 10 53 - 20 - 3384/5.0=5, ~1108=2...(11) HD2 PRO 97 - HB VAL 404 poor 9 81 - 11 - 4.7/3589=5, 681/1.9=2 HD2 PRO 97 - HB VAL 104 poor 9 81 - 11 - 4.7/3589=5, 681/1.9=2 HD2 PRO 97 - HB3 PRO 98 lone 5 53 - 10 - ~3399=1, ~3398=1 HA GLU 113 - HB VAL 404 lone 4 100 - 4 - HA GLU 113 - HB VAL 104 lone 4 100 - 4 - HD3 PRO 112 - HB VAL 404 lone 4 98 - 4 - HD3 PRO 112 - HB VAL 104 lone 4 98 - 4 - HD3 PRO 58 - HB VAL 104 lone 3 87 - 4 - HD3 PRO 58 - HB VAL 404 lone 3 87 - 4 - HD2 PRO 126 - HB VAL 104 lone 3 71 - 4 - HD2 PRO 126 - HB VAL 404 lone 3 71 - 4 - HA ARG 66 - HB VAL 404 lone 2 100 - 2 - HA ARG 66 - HB VAL 104 lone 2 100 - 2 - HA3 GLY 94 - HB VAL 104 lone 1 98 - 1 - HD3 PRO 112 - HB3 PRO 398 lone 1 70 - 2 - HA3 GLY 94 - HB VAL 404 lone 1 98 - 1 - HD3 PRO 112 - HB3 PRO 98 lone 1 70 - 2 - HA LEU 62 - HB VAL 404 lone 1 90 - 1 - HA LEU 62 - HB VAL 104 lone 1 90 - 1 - HA LYS 80 - HB VAL 404 lone 1 99 - 1 - HA LYS 80 - HB VAL 104 lone 1 99 - 1 - HA2 GLY 110 - HB VAL 404 lone 1 78 - 1 - HA2 GLY 110 - HB VAL 104 lone 1 78 - 1 - HD2 PRO 126 - HB3 PRO 398 lone 1 45 - 2 - HD2 PRO 126 - HB3 PRO 98 lone 1 45 - 2 - HA GLU 113 - HB3 PRO 398 lone 1 74 - 1 - HA GLU 113 - HB3 PRO 98 lone 1 74 - 1 - HA ARG 66 - HB3 PRO 398 lone 1 74 - 1 - HA ARG 66 - HB3 PRO 98 lone 1 74 - 1 - HA3 GLY 94 - HB3 PRO 398 lone 0 70 - 1 - HA3 GLY 94 - HB3 PRO 98 lone 0 70 - 1 - HA LYS 80 - HB3 PRO 98 lone 0 72 - 1 - HA LYS 80 - HB3 PRO 398 lone 0 72 - 1 - HA2 GLY 110 - HB3 PRO 398 lone 0 51 - 1 - HA2 GLY 110 - HB3 PRO 98 lone 0 51 - 1 - HA LEU 62 - HB3 PRO 398 lone 0 61 - 1 - HA LEU 62 - HB3 PRO 98 lone 0 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 37 100 - 38 - 3594=6, 452/3.0=5...(16) QQG VAL 104 - HB3 PRO 98 OK 13 74 - 17 - 3594=2, 3578/2.3=2...(6) QQG VAL 104 - HB3 PRO 398 OK 13 74 - 17 - 3594=2, 3578/2.3=2...(6) QD1 ILE 100 - HB VAL 404 lone 7 99 - 8 - 452/3.0=1 QD1 ILE 100 - HB VAL 104 lone 7 99 - 7 - 452/3.0=1 QG2 ILE 100 - HB VAL 404 lone 6 63 - 10 - 1676/4.0=1 QG2 ILE 100 - HB VAL 104 lone 6 63 - 9 - 1676/4.0=1 QD1 ILE 100 - HB3 PRO 398 lone 3 71 - 5 - QD1 ILE 100 - HB3 PRO 98 lone 3 71 - 5 - QD1 LEU 122 - HB VAL 404 lone 3 100 - 3 - QD1 LEU 122 - HB VAL 104 lone 3 100 - 3 - QD2 LEU 122 - HB VAL 404 lone 2 100 - 2 - QD2 LEU 122 - HB VAL 104 lone 2 100 - 2 - QG2 ILE 100 - HB3 PRO 398 lone 2 39 - 5 - 1193/4.0=1 QG2 ILE 100 - HB3 PRO 98 lone 2 39 - 4 - 1193/3.9=1 QG2 VAL 77 - HB VAL 404 lone 2 93 - 2 - QG2 VAL 77 - HB VAL 104 lone 1 93 - 2 - QD2 LEU 86 - HB VAL 404 lone 1 87 - 2 - QD2 LEU 86 - HB VAL 104 lone 1 87 - 2 - ?HB3 LEU 73 - HB VAL 404 lone 1 100 - 1 - QG2 VAL 77 - HB3 PRO 398 lone 1 64 - 2 - QG2 VAL 77 - HB3 PRO 98 lone 1 64 - 2 - ?HB3 LEU 73 - HB VAL 104 lone 1 100 - 1 - QD2 LEU 86 - HB3 PRO 398 lone 0 58 - 1 - QD2 LEU 86 - HB3 PRO 98 lone 0 58 - 1 - QD1 LEU 122 - HB3 PRO 398 lone 0 74 - 0 - QD1 LEU 122 - HB3 PRO 98 lone 0 74 - 0 - ?HB3 LEU 73 - HB3 PRO 398 lone 0 73 - 0 - ?HB3 LEU 73 - HB3 PRO 98 lone 0 73 - 0 - QD2 LEU 122 - HB3 PRO 398 lone 0 73 - 0 - QD2 LEU 122 - HB3 PRO 98 lone 0 73 - 0 - 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 41 100 - 42 - 461=8, 2.1/460=6...(22) QB GLN 59 - HA GLN 405 lone 9 92 - 9 - 2212/2.9=1, 130=1 QB GLN 59 - HA GLN 105 lone 8 92 - 9 - 2212/3.0=1, 130=1 HB2 PRO 112 - HA GLN 405 lone 7 100 - 7 - HG2 PRO 109 - HA GLN 105 lone 7 97 - 7 - ~4085=2, ~516=2, 1216/3.0=1 HB2 PRO 112 - HA GLN 105 lone 7 100 - 7 - HG2 PRO 109 - HA GLN 405 lone 7 97 - 7 - ~4085=2, ~516=2, 1216/2.9=1 HG3 PRO 98 - HA GLN 405 lone 6 99 - 6 - 2.3/460=1 HG3 PRO 98 - HA GLN 105 lone 6 99 - 6 - 2.3/460=1 HB3 PRO 58 - HA GLN 405 lone 5 83 - 6 - 1.8/460=1 HB3 PRO 58 - HA GLN 105 lone 5 83 - 6 - QB PRO 75 - HA GLN 405 lone 2 99 - 2 - QB PRO 75 - HA GLN 105 lone 2 99 - 2 - QB GLU 114 - HA GLN 405 lone 2 85 - 2 - QB GLU 114 - HA GLN 105 lone 2 85 - 2 - HG3 PRO 97 - HA GLN 405 lone 2 100 - 2 - HB2 LEU 118 - HA GLN 405 lone 2 68 - 3 - HG3 PRO 97 - HA GLN 105 lone 2 100 - 2 - HB2 LEU 118 - HA GLN 105 lone 2 68 - 2 - QB GLU 67 - HA GLN 105 lone 1 65 - 2 - QB GLU 67 - HA GLN 405 lone 1 65 - 2 - QG PRO 126 - HA GLN 105 lone 1 65 - 1 - QG PRO 126 - HA GLN 405 lone 1 65 - 1 - HB3 PRO 38 - HA GLN 405 lone 1 92 - 1 - HB3 PRO 38 - HA GLN 105 lone 1 92 - 1 - HG3 PRO 40 - HA GLN 405 lone 1 90 - 1 - HG3 PRO 40 - HA GLN 105 lone 1 90 - 1 - QB GLU 85 - HA GLN 405 lone 1 63 - 1 - QB GLU 85 - HA GLN 105 lone 1 63 - 1 - Peak 460 from c13no.peaks (2.40, 3.97, 59.38 ppm; 3.22 A): 4 out of 20 assignments used, quality = 0.95: * QG GLN 105 + HA GLN 105 OK 88 100 - 88 - 3.4=84, 3605/3.0=8...(8) QG GLN 105 + HA GLN 405 OK 45 100 - 46 - 1418=8, 2.1/459=6...(21) HB2 PRO 98 + HA GLN 405 OK 10 100 - 11 - 1215/2.9=2, 463/2.5=1 HB2 PRO 98 + HA GLN 105 OK 10 100 - 10 - 1215/3.0=2, 463/2.5=1 HB2 PRO 58 - HA GLN 405 lone 7 99 - 7 - 463/2.5=1 HB2 PRO 58 - HA GLN 105 lone 7 99 - 7 - 463/2.5=1 HG2 GLU 60 - HA GLN 405 lone 6 99 - 6 - 2245/2.9=1 HG2 GLU 60 - HA GLN 105 lone 5 99 - 5 - 2245/3.0=1 HG2 GLN 101 - HA GLN 405 lone 5 68 - 8 - 1215/2.9=2, 1418=1 HG2 GLN 101 - HA GLN 105 lone 5 68 - 8 - 1215/3.0=2, 1418=1 HG2 GLU 114 - HA GLN 105 lone 3 97 - 3 - HG2 GLU 114 - HA GLN 405 lone 3 97 - 3 - HG2 GLU 85 - HA GLN 105 lone 2 97 - 2 - HG2 GLU 85 - HA GLN 405 lone 2 97 - 2 - 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 105 lone 1 68 - 2 - HG2 GLU 67 - HA GLN 405 lone 1 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): 2 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 46 100 - 47 - 459=9, 460/2.1=6...(22) QA GLY 106 - QB GLN 105 OK 29 78 - 37 - 4.5=31, ~509=2, ~4108=2...(5) QA GLY 106 - QB GLN 405 OK 11 78 - 14 - 4.4/459=3, 2.5/1226=2...(6) HA GLN 59 - QB GLN 405 lone 6 87 - 7 - HA PRO 112 - QB GLN 405 lone 6 99 - 6 - HA PRO 112 - QB GLN 105 lone 6 99 - 6 - HA GLN 59 - QB GLN 105 lone 6 87 - 7 - QA GLY 121 - QB GLN 405 lone 4 100 - 4 - 2.5/3604=1 QA GLY 121 - QB GLN 105 lone 4 100 - 4 - HA PHE 92 - QB GLN 405 lone 3 85 - 4 - 3231/4.4=1 HA PHE 92 - QB GLN 105 lone 3 85 - 4 - 3231/4.5=1 HD2 PRO 75 - QB GLN 405 lone 2 68 - 3 - HD2 PRO 75 - QB GLN 105 lone 2 68 - 3 - HA GLN 91 - QB GLN 405 lone 2 100 - 2 - HA GLN 91 - QB GLN 105 lone 2 100 - 2 - HB3 SER 111 - QB GLN 405 lone 2 83 - 2 - HB3 SER 111 - QB GLN 105 lone 2 83 - 2 - HA ARG 46 - QB GLN 405 lone 1 99 - 1 - HA ARG 46 - QB GLN 105 lone 1 99 - 1 - QA GLY 127 - QB GLN 405 lone 1 99 - 1 - QA GLY 127 - QB GLN 105 lone 1 99 - 1 - HA GLN 82 - QB GLN 405 lone 1 81 - 1 - HA GLN 82 - QB GLN 105 lone 1 81 - 1 - HA GLN 71 - QB GLN 405 lone 1 100 - 1 - HA GLN 71 - QB GLN 105 lone 1 100 - 1 - HB3 SER 79 - QB GLN 405 lone 0 76 - 0 - HB3 SER 79 - QB GLN 105 lone 0 76 - 0 - 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 36 100 - 36 - 460/2.5=5, 3605/3.1=4...(20) HB2 PRO 98 - QB GLN 405 lone 9 100 - 9 - 2.3/1082=1, 1215/3.1=1 HB2 PRO 98 - QB GLN 105 lone 9 100 - 9 - 2.3/1082=1, 460/2.5=1 HB2 PRO 58 - QB GLN 405 lone 7 99 - 7 - HB2 PRO 58 - QB GLN 105 lone 6 99 - 6 - HG2 GLN 101 - QB GLN 405 lone 5 68 - 7 - 1215/3.1=1 HG2 GLU 60 - QB GLN 405 lone 4 99 - 4 - 2245/3.1=1 HG2 GLN 101 - QB GLN 105 lone 4 68 - 6 - 1215/3.3=1 HG2 GLU 60 - QB GLN 105 lone 4 99 - 4 - HG2 GLU 114 - QB GLN 405 lone 2 97 - 2 - HG2 GLU 114 - QB GLN 105 lone 2 97 - 2 - 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 1 95 - 1 - HG2 GLU 76 - QB GLN 105 lone 1 95 - 1 - HG2 GLU 67 - QB GLN 105 lone 1 68 - 2 - HG2 GLU 67 - QB GLN 405 lone 1 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 40 100 - 40 - 2.1/1424=6, 468=6...(19) QB GLN 107 - HA ARG 108 OK 25 61 - 41 - 4.7=29, 3616/3.8=4...(7) QB GLN 107 - HA ARG 408 OK 14 61 - 23 - 3616/3.8=4, 468=3...(9) HB2 GLN 64 - HA ALA 361 lone 8 84 - 10 - ~1607=1, 2330=1...(4) HB2 GLN 64 - HA ALA 61 lone 8 84 - 9 - ~1607=1, 2330=1...(4) HB2 PRO 126 - HA GLN 107 lone 4 95 - 4 - HB2 PRO 126 - HA GLN 407 lone 4 95 - 4 - HB VAL 88 - HA GLN 107 lone 4 73 - 5 - HB VAL 88 - HA GLN 407 lone 4 73 - 5 - QB GLN 107 - HA ALA 61 lone 4 96 - 4 - QB GLN 107 - HA ALA 361 lone 4 96 - 4 - HB2 LEU 87 - HA ALA 361 lone 3 57 - 6 - ~3101=2, 1606/2.1=1, ~1599=1 HB2 LEU 87 - HA ALA 61 lone 3 57 - 5 - ~3101=1, 1606/2.1=1 HG3 GLU 76 - HA ALA 361 lone 3 85 - 3 - HG3 GLU 76 - HA ALA 61 lone 3 85 - 3 - HB VAL 119 - HA ALA 61 lone 2 54 - 4 - ~1599=2, ~8144=2 HG3 GLU 114 - HA GLN 407 lone 2 60 - 4 - ~3868=1 HB2 GLN 64 - HA GLN 107 lone 2 90 - 2 - HG3 GLU 114 - HA GLN 107 lone 2 60 - 3 - ~3868=1 HB VAL 119 - HA ALA 361 lone 2 54 - 4 - ~1599=1, ~8144=1 HG2 PRO 97 - HA GLN 107 lone 2 92 - 2 - HB VAL 88 - HA ALA 61 lone 2 67 - 3 - HG2 PRO 97 - HA GLN 407 lone 2 92 - 2 - HB VAL 88 - HA ALA 361 lone 2 67 - 3 - HB2 GLN 64 - HA GLN 407 lone 2 90 - 2 - HB2 GLN 64 - HA ARG 108 lone 2 49 - 3 - HB2 GLN 64 - HA ARG 408 lone 2 49 - 3 - HB2 LEU 87 - HA GLN 407 lone 2 63 - 2 - 1246/3.6=1 HB2 LEU 87 - HA GLN 107 lone 2 63 - 2 - 1246/3.6=1 HB2 LEU 87 - HA ARG 408 lone 1 31 - 4 - 1246/2.9=1, 3129/3.0=1 HB2 LEU 87 - HA ARG 108 lone 1 31 - 4 - 1246/2.9=1, 3129/3.0=1 QG GLU 125 - HA GLN 107 lone 1 100 - 1 - QG GLU 125 - HA GLN 407 lone 1 100 - 1 - HG2 PRO 97 - HA ALA 61 lone 1 85 - 1 - HG2 PRO 97 - HA ALA 361 lone 1 85 - 1 - HG2 GLU 41 - HA GLN 407 lone 1 89 - 1 - HG2 GLU 41 - HA GLN 107 lone 1 89 - 1 - HB VAL 88 - HA ARG 408 lone 1 37 - 3 - HB VAL 88 - HA ARG 108 lone 1 37 - 3 - HB2 PRO 126 - HA ALA 61 lone 1 88 - 1 - HG3 GLU 76 - HA GLN 407 lone 1 92 - 1 - HG3 GLU 76 - HA GLN 107 lone 1 92 - 1 - HB2 PRO 126 - HA ALA 361 lone 1 88 - 1 - QG GLU 125 - HA ALA 61 lone 1 95 - 1 - QG GLU 125 - HA ALA 361 lone 1 95 - 1 - HG2 GLU 41 - HA ARG 408 lone 1 48 - 1 - HB2 PRO 126 - HA ARG 408 lone 1 53 - 1 - HG2 GLU 41 - HA ARG 108 lone 1 48 - 1 - HB2 PRO 126 - HA ARG 108 lone 1 53 - 1 - HG3 GLU 114 - HA ARG 408 lone 1 30 - 2 - 3862/4.8=1 HG3 GLU 114 - HA ARG 108 lone 1 30 - 2 - 3862/4.8=1 HG3 GLU 76 - HA ARG 408 lone 1 51 - 1 - HG3 GLU 76 - HA ARG 108 lone 1 51 - 1 - HG3 GLU 114 - HA ALA 361 lone 1 54 - 1 - HG3 GLU 114 - HA ALA 61 lone 0 54 - 1 - HG2 GLU 41 - HA ALA 61 lone 0 82 - 1 - HG2 GLU 41 - HA ALA 361 lone 0 82 - 1 - QG GLU 125 - HA ARG 408 lone 0 60 - 1 - QG GLU 125 - HA ARG 108 lone 0 60 - 1 - HG2 PRO 97 - HA ARG 108 lone 0 51 - 1 - HG2 PRO 97 - HA ARG 408 lone 0 51 - 1 - HB VAL 119 - HA GLN 407 lone 0 60 - 0 - HB VAL 119 - HA GLN 107 lone 0 60 - 0 - 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 55 100 - 55 - 1424=12, 470/2.5=7...(22) HG3 GLN 71 - HA GLN 107 OK 20 97 - 20 - 2620=7, 470/2.5=3...(6) HG3 GLN 71 - HA GLN 407 OK 19 97 - 20 - 2620=7, 470/2.5=3...(6) QG GLN 82 - HA GLN 107 OK 17 99 - 17 - 2620=6, 2932/3.0=2...(5) QG GLN 82 - HA GLN 407 OK 16 99 - 16 - 2620=6, 2932/3.0=2...(5) QG GLN 107 - HA ARG 408 OK 15 61 - 24 - 1424=5, 2.1/468=4...(8) QG GLN 107 - HA ARG 108 OK 11 61 - 19 - 2.1/468=7, 1424=3...(5) HG3 GLN 59 - HA ALA 361 lone 8 91 - 9 - 880/3.6=3, ~2213=2...(4) HG3 GLN 59 - HA ALA 61 lone 8 91 - 8 - 880/3.6=2, ~2213=2...(4) QG GLN 107 - HA ALA 61 lone 5 96 - 5 - 1424=1 QG GLN 107 - HA ALA 361 lone 5 96 - 5 - HG2 GLU 113 - HA ALA 361 lone 5 59 - 8 - ~1608=3, 880/3.6=2 HG3 GLN 71 - HA ARG 108 lone 4 55 - 8 - 2620/4.8=3, 2620=2, 470/4.7=1 HG2 GLU 113 - HA ALA 61 lone 4 59 - 7 - ~1608=3, 880/3.6=2 QG GLN 82 - HA ARG 108 lone 4 58 - 6 - 2620/4.8=2, 2620=1, 470/4.7=1 HG3 GLN 59 - HA GLN 107 lone 3 97 - 3 - HG3 GLN 59 - HA GLN 407 lone 3 97 - 3 - HG3 GLN 71 - HA ALA 361 lone 2 91 - 3 - HG3 GLN 71 - HA ALA 61 lone 2 91 - 2 - HG3 GLN 71 - HA ARG 408 lone 2 55 - 4 - 2620=1 QG GLN 82 - HA ARG 408 lone 2 58 - 3 - 2620=1 HG2 GLU 81 - HA ALA 61 lone 2 74 - 2 - ~1608=1 HG2 GLU 81 - HA ALA 361 lone 1 74 - 2 - ~1608=1 HG2 GLU 81 - HA GLN 407 lone 1 81 - 1 - HG2 GLU 81 - HA GLN 107 lone 1 81 - 1 - QG GLN 82 - HA ALA 61 lone 1 94 - 1 - QG GLN 82 - HA ALA 361 lone 1 94 - 1 - HG3 GLN 59 - HA ARG 108 lone 1 55 - 1 - HG2 GLU 113 - HA GLN 107 lone 1 65 - 1 - HG2 GLU 113 - HA GLN 407 lone 1 65 - 1 - HG3 GLN 59 - HA ARG 408 lone 0 55 - 1 - HG2 GLU 81 - HA ARG 108 lone 0 42 - 1 - HG2 GLU 81 - HA ARG 408 lone 0 42 - 1 - HG2 GLU 113 - HA ARG 108 lone 0 33 - 1 - HG2 GLU 113 - HA ARG 408 lone 0 33 - 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 ARG 108 + QB GLN 107 OK 58 96 - 61 - 4.7=48, 3.8/3616=6...(8) HA GLN 107 + QB GLN 407 OK 53 100 - 53 - 1424/2.1=9, 466=7...(19) HA ARG 108 - QB GLN 407 OK 32 96 - 33 - 3.8/3616=6, 1424/2.1=4...(13) HA ALA 61 - QB GLN 107 lone 5 97 - 5 - HA ALA 61 - QB GLN 407 lone 5 97 - 5 - HA PRO 75 - QB GLN 407 lone 5 78 - 6 - 498/3.9=1, 525/3.3=1 HB2 SER 111 - QB GLN 407 lone 5 87 - 6 - 3735/3.3=1 HB2 SER 111 - QB GLN 107 lone 5 87 - 6 - HA PRO 75 - QB GLN 107 lone 5 78 - 6 - 498/4.0=1, 525/3.3=1 HA ARG 123 - QB GLN 407 lone 5 100 - 4 - 4047/3.9=1 HA ARG 123 - QB GLN 107 lone 4 100 - 4 - 4047/4.0=1 HA LEU 122 - QB GLN 407 lone 2 89 - 2 - HA LEU 122 - QB GLN 107 lone 2 89 - 2 - 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 47 100 - 47 - 1424/2.5=6, 1232/3.3=5...(21) HG3 GLN 71 - QB GLN 107 OK 18 97 - 19 - 2620/2.5=4, ~3625=2...(8) HG3 GLN 71 - QB GLN 407 OK 17 97 - 18 - 2620/2.5=4, ~3625=2...(8) QG GLN 82 - QB GLN 107 OK 15 99 - 15 - 2620/2.5=4, 2932/3.8=3...(6) QG GLN 82 - QB GLN 407 OK 14 99 - 15 - 2620/2.5=4, 2932/3.9=2...(6) HG3 GLN 59 - QB GLN 107 lone 3 97 - 3 - HG3 GLN 59 - QB GLN 407 lone 3 97 - 3 - HG2 GLU 81 - QB GLN 407 lone 2 81 - 2 - 5.0/3622=1 HG2 GLU 81 - QB GLN 107 lone 2 81 - 2 - 5.0/3622=1 HG2 GLU 113 - QB GLN 107 lone 1 65 - 1 - HG2 GLU 113 - QB GLN 407 lone 1 65 - 1 - 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 55 100 - 55 - 1.8/1018=9, 475=7...(16) QG PRO 75 - HA PRO 409 OK 16 100 - 16 - ~2696=5, ~2692=2...(8) QG PRO 75 - HA PRO 109 OK 16 100 - 16 - ~2696=5, ~3688=2...(8) QB ARG 70 - HA PRO 409 OK 13 96 - 13 - 215/3.6=2, ~3688=1...(4) QB ARG 70 - HA PRO 109 OK 13 96 - 13 - 215/3.6=2, ~3688=1...(4) HB3 PRO 98 - HA PRO 409 lone 8 100 - 7 - ~3692=2, ~3691=1 HB3 PRO 98 - HA PRO 109 lone 7 100 - 7 - ~3692=2, ~3691=1 QB GLU 76 - HA PRO 409 lone 5 100 - 5 - ~1014=2 QB GLU 76 - HA PRO 109 lone 5 100 - 5 - ~1014=2 HB3 PRO 126 - HA PRO 409 lone 4 98 - 4 - HB3 PRO 126 - HA PRO 109 lone 4 98 - 4 - HB VAL 104 - HA PRO 109 lone 3 71 - 5 - 3598/3.6=1 HB VAL 104 - HA PRO 409 lone 3 71 - 4 - 3598/3.6=1 HB2 ARG 103 - HA PRO 109 lone 3 100 - 3 - HB2 ARG 103 - HA PRO 409 lone 3 100 - 3 - HG LEU 93 - HA PRO 409 lone 3 99 - 3 - HG LEU 93 - HA PRO 109 lone 3 99 - 3 - QB GLN 82 - HA PRO 109 lone 2 99 - 2 - QB GLN 82 - HA PRO 409 lone 2 99 - 2 - HB2 GLU 113 - HA PRO 409 lone 2 68 - 3 - 4.0/3693=2 HB2 GLU 113 - HA PRO 109 lone 2 68 - 3 - 4.0/3693=2 HB2 GLU 81 - HA PRO 109 lone 2 76 - 3 - HB2 GLU 81 - HA PRO 409 lone 2 76 - 2 - HB2 GLU 53 - HA PRO 409 lone 1 89 - 1 - HB2 GLU 53 - HA PRO 109 lone 1 89 - 1 - QB GLU 54 - HA PRO 409 lone 1 65 - 1 - QB GLU 54 - HA PRO 109 lone 1 65 - 1 - QB ARG 123 - HA PRO 409 lone 1 89 - 1 - QB ARG 123 - HA PRO 109 lone 1 89 - 1 - HB3 GLU 60 - HA PRO 409 lone 1 93 - 1 - HB3 GLU 60 - HA PRO 109 lone 1 93 - 1 - Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.70 A): 3 out of 28 assignments used, quality = 0.97: * HG2 PRO 109 + HA PRO 109 OK 89 100 - 89 - 3.8=89, 1254/3.6=2 HG2 PRO 109 + HA PRO 409 OK 48 100 - 49 - 2.3/1018=9, 2.3/474=7...(11) QB GLU 114 + HA PRO 409 OK 36 99 - 37 - 3856=10, 3.9/573=7...(8) QB GLU 114 - HA PRO 109 OK 36 99 - 36 - 3856=9, 3.9/573=7...(8) QB PRO 75 - HA PRO 409 OK 23 89 - 27 - 2696/2.3=8, ~2692=4...(9) QB PRO 75 - HA PRO 109 OK 23 89 - 26 - 2696/2.3=8, ~2692=4...(9) HB2 LEU 118 - HA PRO 409 OK 22 92 - 24 - 3.1/3924=8, 477/2.3=2...(9) HB2 LEU 118 - HA PRO 109 OK 21 92 - 24 - 3.1/3924=8, 477/2.3=2...(9) QB GLU 85 - HA PRO 109 OK 20 89 - 23 - 3043/3.6=6, 2.5/3035=6...(6) QB GLU 85 - HA PRO 409 OK 20 89 - 23 - 3043/3.6=6, 2.5/3035=6...(6) HB2 PRO 112 - HA PRO 409 OK 17 99 - 17 - 1254/3.6=2, 1.8/1018=2...(6) HB2 PRO 112 - HA PRO 109 OK 17 99 - 17 - 1254/3.6=2, 1.8/1018=2...(6) QB GLN 105 - HA PRO 109 lone 8 97 - 8 - ~4085=3, ~1217=1 QB GLN 105 - HA PRO 409 lone 8 97 - 8 - ~4085=3, ~1217=1 HG3 PRO 98 - HA PRO 409 lone 4 100 - 4 - HG3 PRO 98 - HA PRO 109 lone 4 100 - 4 - QB GLN 59 - HA PRO 409 lone 2 100 - 2 - QB GLN 59 - HA PRO 109 lone 2 100 - 2 - HG3 PRO 97 - HA PRO 409 lone 2 99 - 2 - HG3 PRO 97 - HA PRO 109 lone 2 99 - 2 - QB GLU 67 - HA PRO 409 lone 2 90 - 2 - QB GLU 67 - HA PRO 109 lone 2 90 - 2 - HG3 PRO 40 - HA PRO 409 lone 1 100 - 1 - HG3 PRO 40 - HA PRO 109 lone 1 100 - 1 - HB2 GLU 60 - HA PRO 409 lone 1 83 - 1 - HB2 GLU 60 - HA PRO 109 lone 1 83 - 1 - HB3 PRO 38 - HA PRO 409 lone 0 68 - 1 - HB3 PRO 38 - HA PRO 109 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 74 100 - 74 - 478/2.3=16, 3677/3.6=14...(14) HA MET 83 - HA PRO 409 OK 11 100 - 11 - 478/2.3=3, 3683/3.8=2...(4) HA MET 83 - HA PRO 109 OK 11 100 - 10 - 478/2.3=3, 3683/3.8=2...(4) 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 58 100 - 58 - 472=10, 1018/1.8=9...(15) HA PRO 126 - HB3 PRO 426 OK 35 66 - 54 - 1058=10, 580/1.8=6...(21) HA GLU 41 - HB2 PRO 409 OK 20 100 - 20 - 3687/1.8=3, 3682/2.3=2...(9) HA GLU 41 - HB2 PRO 109 OK 19 100 - 19 - 3687/1.8=3, 3682/2.3=2...(9) HA GLU 41 - HB3 PRO 426 OK 17 97 - 18 - 3.0/3690=3, 22/1.8=3...(8) HA GLU 41 - HB3 PRO 126 OK 17 97 - 17 - 22/1.8=2, 3.0/3690=2...(8) HA SER 79 - HB2 PRO 409 lone 5 89 - 5 - HA SER 79 - HB2 PRO 109 lone 4 89 - 5 - HA PRO 109 - HB3 PRO 426 lone 4 98 - 4 - HB2 SER 79 - HB2 PRO 409 lone 4 89 - 4 - HA PRO 109 - HB3 PRO 126 lone 4 98 - 4 - HB2 SER 79 - HB2 PRO 109 lone 4 89 - 4 - HA SER 79 - HB3 PRO 426 lone 3 84 - 4 - HA SER 79 - HB3 PRO 126 lone 3 84 - 4 - HB2 SER 79 - HB3 PRO 426 lone 3 84 - 3 - HB2 SER 79 - HB3 PRO 126 lone 2 84 - 3 - HA PRO 126 - HB2 PRO 409 lone 2 71 - 3 - HA PRO 126 - HB2 PRO 109 lone 2 71 - 3 - 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...(25) QB PRO 75 - HB2 PRO 409 OK 18 89 - 20 - 2696/1.8=5, 249=3...(4) QB PRO 75 - HB2 PRO 109 OK 17 89 - 20 - 2696/1.8=5, 249=3...(4) HB2 LEU 118 - HB2 PRO 409 OK 15 92 - 17 - ~3924=2, 3.1/3689=2...(7) HB2 LEU 118 - HB2 PRO 109 OK 15 92 - 17 - ~3924=2, 3.1/3689=2...(7) QB GLU 114 - HB2 PRO 409 OK 12 99 - 12 - 3856/2.3=3, 3861/4.0=2...(5) QB GLU 114 - HB2 PRO 109 OK 11 99 - 12 - 3856/2.3=3, 3861/4.1=2...(5) HB2 PRO 112 - HB2 PRO 409 lone 9 99 - 9 - HB2 PRO 112 - HB2 PRO 109 lone 8 99 - 9 - QB GLU 85 - HB2 PRO 409 lone 7 89 - 8 - 3043/4.0=2, ~3035=1, ~3034=1 QB GLU 85 - HB2 PRO 109 lone 7 89 - 8 - 3043/4.1=2, ~3035=1, ~3034=1 QB GLN 105 - HB2 PRO 109 lone 6 97 - 6 - 3.3/4085=2 QB GLN 105 - HB2 PRO 409 lone 5 97 - 6 - 3.3/4085=2 HG3 PRO 98 - HB2 PRO 409 lone 4 100 - 4 - 3.8/3692=1 HG3 PRO 98 - HB2 PRO 109 lone 4 100 - 4 - HG3 PRO 97 - HB3 PRO 426 lone 2 97 - 2 - HG3 PRO 97 - HB3 PRO 126 lone 2 97 - 2 - QB GLN 59 - HB2 PRO 409 lone 2 100 - 2 - QB GLN 59 - HB2 PRO 109 lone 2 100 - 2 - HB2 PRO 112 - HB3 PRO 426 lone 1 95 - 1 - HB2 PRO 112 - HB3 PRO 126 lone 1 95 - 1 - HB2 LEU 118 - HB3 PRO 426 lone 1 88 - 1 - HB2 LEU 118 - HB3 PRO 126 lone 1 88 - 1 - HG2 PRO 109 - HB3 PRO 426 lone 1 98 - 1 - HG2 PRO 109 - HB3 PRO 126 lone 1 98 - 1 - HG3 PRO 97 - HB2 PRO 409 lone 1 99 - 1 - QB GLN 105 - HB3 PRO 126 lone 1 93 - 1 - QB GLN 105 - HB3 PRO 426 lone 1 93 - 1 - HG3 PRO 97 - HB2 PRO 109 lone 1 99 - 1 - HG3 PRO 98 - HB3 PRO 426 lone 1 97 - 1 - HG3 PRO 98 - HB3 PRO 126 lone 1 97 - 1 - QB GLN 59 - HB3 PRO 426 lone 1 97 - 1 - QB GLN 59 - HB3 PRO 126 lone 1 97 - 1 - QB GLU 114 - HB3 PRO 426 lone 1 95 - 1 - QB GLU 114 - HB3 PRO 126 lone 1 95 - 1 - QB GLU 67 - HB2 PRO 409 lone 1 90 - 1 - QB GLU 67 - HB2 PRO 109 lone 1 90 - 1 - HB2 GLU 60 - HB2 PRO 409 lone 1 83 - 1 - HB2 GLU 60 - HB2 PRO 109 lone 1 83 - 1 - QB GLU 85 - HB3 PRO 426 lone 1 84 - 1 - QB GLU 85 - HB3 PRO 126 lone 1 84 - 1 - HG3 PRO 40 - HB2 PRO 409 lone 1 100 - 1 - HG3 PRO 40 - HB2 PRO 109 lone 0 100 - 0 - HG3 PRO 40 - HB3 PRO 426 lone 0 97 - 0 - HG3 PRO 40 - HB3 PRO 126 lone 0 97 - 0 - QB PRO 75 - HB3 PRO 426 lone 0 84 - 1 - QB PRO 75 - HB3 PRO 126 lone 0 84 - 1 - HB2 GLU 60 - HB3 PRO 426 lone 0 78 - 0 - HB2 GLU 60 - HB3 PRO 126 lone 0 78 - 0 - HB3 PRO 38 - HB3 PRO 426 lone 0 64 - 0 - HB3 PRO 38 - HB3 PRO 126 lone 0 64 - 0 - HB3 PRO 38 - HB2 PRO 409 lone 0 68 - 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 83 100 - 83 - 3683/2.3=15, 3678/3.0=14...(28) HA MET 83 - HB2 PRO 409 OK 14 100 - 14 - 3683/2.3=3, 3678/3.0=2...(7) HA MET 83 - HB2 PRO 109 OK 14 100 - 13 - 3683/2.3=3, 3678/3.0=2...(6) HD2 PRO 109 - HB3 PRO 426 lone 4 98 - 4 - HD2 PRO 109 - HB3 PRO 126 lone 4 98 - 4 - HA MET 83 - HB3 PRO 426 lone 1 98 - 1 - HA MET 83 - HB3 PRO 126 lone 1 98 - 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: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 - 100 - 1.8=100 HA2 GLY 110 - HA3 GLY 410 OK 32 100 - 32 - 481=9, 3718/3.0=5...(10) HD3 PRO 112 - HA3 GLY 410 OK 19 95 - 20 - 4.8/3719=3, 562/3.0=2...(7) HD3 PRO 112 - HA3 GLY 110 OK 16 95 - 17 - 558/3.6=3, 562/3.0=2...(4) HA GLU 113 - HA3 GLY 410 lone 6 81 - 8 - 3.0/3720=2, ~3718=1, 562/3.0=1 HA GLU 113 - HA3 GLY 110 lone 6 81 - 8 - 3.0/3720=1, ~3718=1, 562/3.0=1 HD3 PRO 58 - HA3 GLY 410 lone 2 100 - 2 - HD3 PRO 58 - HA3 GLY 110 lone 2 100 - 2 - QA GLY 128 - HA3 GLY 410 lone 1 85 - 2 - QA GLY 128 - HA3 GLY 110 lone 1 85 - 2 - HA GLU 54 - HA3 GLY 410 lone 1 96 - 1 - HA GLU 54 - HA3 GLY 110 lone 1 96 - 1 - HD2 PRO 97 - HA3 GLY 410 lone 1 100 - 1 - HD2 PRO 97 - HA3 GLY 110 lone 1 100 - 1 - HD2 PRO 126 - HA3 GLY 410 lone 1 100 - 1 - HD2 PRO 126 - HA3 GLY 110 lone 1 100 - 1 - HA GLU 81 - HA3 GLY 410 lone 1 93 - 1 - HA GLU 81 - HA3 GLY 110 lone 1 93 - 1 - HA ARG 48 - HA3 GLY 410 lone 1 92 - 1 - HA ARG 48 - HA3 GLY 110 lone 1 92 - 1 - HD3 PRO 98 - HA3 GLY 410 lone 1 90 - 1 - HD3 PRO 98 - HA3 GLY 110 lone 1 90 - 1 - HA VAL 104 - HA3 GLY 410 lone 0 78 - 1 - HA VAL 104 - HA3 GLY 110 lone 0 78 - 1 - HA ARG 66 - HA3 GLY 410 lone 0 85 - 0 - HA ARG 66 - HA3 GLY 110 lone 0 85 - 0 - HD2 PRO 40 - HA3 GLY 410 lone 0 68 - 0 - HD2 PRO 40 - HA3 GLY 110 lone 0 68 - 0 - HA LYS 80 - HA3 GLY 410 lone 0 60 - 0 - HA LYS 80 - HA3 GLY 110 lone 0 60 - 0 - Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 12 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 31 100 - 31 - 480=8, 3.0/3718=5...(10) HB2 SER 111 - HA2 GLY 410 OK 15 60 - 25 - 1.8/3722=6, 3.8/3717=4...(10) HB2 SER 111 - HA2 GLY 110 OK 12 60 - 19 - 1.8/3722=4, 554/3.6=3...(8) HA ALA 55 - HA2 GLY 110 lone 1 100 - 1 - HA ALA 55 - HA2 GLY 410 lone 1 100 - 1 - HB THR 56 - HA2 GLY 110 lone 1 97 - 1 - HB THR 56 - HA2 GLY 410 lone 1 97 - 1 - HA THR 56 - HA2 GLY 110 lone 1 65 - 1 - HA THR 56 - HA2 GLY 410 lone 1 65 - 1 - HA LEU 122 - HA2 GLY 410 lone 0 57 - 0 - HA LEU 122 - HA2 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: * HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 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 77 100 - 77 - 2.3/485=10, 488/3.8=10...(31) QB GLU 114 - HA PRO 412 OK 24 90 - 27 - 3.9/3804=6, 3.4/3803=5...(8) QB GLU 114 - HA PRO 112 OK 23 90 - 26 - 3.9/3804=6, 3.4/3803=5...(8) HG3 PRO 97 - HA PRO 412 OK 13 100 - 13 - 1041/2.3=2, 1.8/3741=2...(5) HG3 PRO 97 - HA PRO 112 OK 12 100 - 13 - 1041/2.3=2, 1.8/3741=2...(5) QB GLN 59 - HA PRO 112 OK 12 96 - 13 - 1041/2.3=1, 2.5/2204=1 QB GLN 59 - HA PRO 412 OK 12 96 - 13 - 2.5/2204=1 QB GLN 105 - HA PRO 412 lone 9 100 - 9 - 461=1, 3.3/514=1 HG2 PRO 109 - HA PRO 412 lone 9 99 - 9 - 1041/2.3=1, 2.3/1037=1 QB GLN 105 - HA PRO 112 lone 9 100 - 9 - 461=1, 3.3/514=1 HG2 PRO 109 - HA PRO 112 lone 9 99 - 9 - 1041/2.3=1, 2.3/1037=1 QB PRO 75 - HA PRO 412 lone 8 98 - 9 - QB PRO 75 - HA PRO 112 lone 8 98 - 8 - HB2 LEU 118 - HA PRO 412 lone 7 76 - 9 - 3.1/3743=1 HB2 LEU 118 - HA PRO 112 lone 7 76 - 9 - 3.1/3743=1 HB3 PRO 58 - HA PRO 412 lone 7 76 - 9 - 2.3/3741=1 HB3 PRO 58 - HA PRO 112 lone 7 76 - 9 - 2.3/3741=1 HB3 PRO 38 - HA PRO 412 lone 4 87 - 4 - HB3 PRO 38 - HA PRO 112 lone 4 87 - 4 - QB GLU 85 - HA PRO 412 lone 3 71 - 4 - 3043/3.6=1 QB GLU 85 - HA PRO 112 lone 3 71 - 4 - 3043/3.5=1 QB GLU 67 - HA PRO 412 lone 3 73 - 3 - QB GLU 67 - HA PRO 112 lone 3 73 - 3 - HB2 GLU 60 - HA PRO 112 lone 2 63 - 3 - HB2 GLU 60 - HA PRO 412 lone 2 63 - 3 - HG3 PRO 98 - HA PRO 412 lone 2 100 - 2 - HG3 PRO 98 - HA PRO 112 lone 2 100 - 2 - HG3 PRO 40 - HA PRO 412 lone 1 95 - 1 - HG3 PRO 40 - HA PRO 112 lone 1 95 - 1 - 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 89 100 - 89 - 488/2.3=20, 1050/3.8=16...(26) HB3 CYS 69 - HA PRO 412 lone 5 63 - 7 - 3757/3.6=1 HB3 CYS 69 - HA PRO 112 lone 5 63 - 7 - 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 75 100 - 75 - 484=9, 485/2.3=9...(29) HB3 SER 111 + HB2 PRO 412 OK 54 93 - 58 - 3733/3.0=8, ~3767=5...(22) HB3 SER 111 + HB2 PRO 112 OK 49 93 - 53 - 3733/3.0=9, ~3734=6...(18) HD2 PRO 75 - HB2 PRO 412 OK 14 83 - 17 - 2686=2, 3.8/3802=2...(5) HD2 PRO 75 - HB2 PRO 112 OK 13 83 - 16 - 2686=2, 3.8/3802=2...(5) HA GLN 59 - HB2 PRO 112 OK 13 73 - 17 - 2196/8265=2, 2195/8264=2, 128=1 HA PHE 92 - HB2 PRO 112 OK 12 95 - 13 - ~1166=2, 3.7/152=2...(5) HA GLN 105 - HB2 PRO 412 OK 11 99 - 11 - 459=2 HA GLN 105 - HB2 PRO 112 OK 11 99 - 11 - 459=2 HA GLN 59 - HB2 PRO 412 OK 11 73 - 15 - 128=1 HA PHE 92 - HB2 PRO 412 OK 11 95 - 11 - ~1166=2, 3.7/152=1, 1042/1.8=1 HA GLN 91 - HB2 PRO 112 lone 6 97 - 7 - HA GLN 91 - HB2 PRO 412 lone 6 97 - 6 - QA GLY 106 - HB2 PRO 412 lone 5 63 - 9 - ~526=2, 2.5/1226=1 QA GLY 127 - HB2 PRO 112 lone 5 96 - 6 - QA GLY 106 - HB2 PRO 112 lone 5 63 - 8 - ~526=2 QA GLY 127 - HB2 PRO 412 lone 5 96 - 5 - HA ARG 46 - HB2 PRO 112 lone 5 100 - 5 - HA ARG 46 - HB2 PRO 412 lone 4 100 - 4 - HA PRO 112 - HB3 PRO 338 lone 3 87 - 4 - HA PRO 112 - HB3 PRO 38 lone 3 87 - 4 - QA GLY 121 - HB2 PRO 412 lone 2 100 - 2 - HA GLN 82 - HB2 PRO 112 lone 2 65 - 4 - QA GLY 121 - HB2 PRO 112 lone 2 100 - 2 - HA GLN 82 - HB2 PRO 412 lone 2 65 - 4 - HA GLN 71 - HB2 PRO 112 lone 1 100 - 1 - HA GLN 105 - HB3 PRO 338 lone 1 85 - 2 - HA GLN 71 - HB2 PRO 412 lone 1 100 - 1 - HA GLN 105 - HB3 PRO 38 lone 1 85 - 2 - HB3 SER 79 - HB2 PRO 112 lone 1 89 - 1 - HB3 SER 79 - HB2 PRO 412 lone 1 89 - 1 - HB3 SER 111 - HB3 PRO 338 lone 1 76 - 1 - HB3 SER 111 - HB3 PRO 38 lone 1 76 - 1 - QA GLY 121 - HB3 PRO 338 lone 1 86 - 1 - HA PHE 92 - HB3 PRO 338 lone 1 78 - 1 - HA PHE 92 - HB3 PRO 38 lone 1 78 - 1 - QA GLY 121 - HB3 PRO 38 lone 1 86 - 1 - HA GLN 59 - HB3 PRO 338 lone 0 57 - 1 - HD2 PRO 75 - HB3 PRO 338 lone 0 66 - 1 - HD2 PRO 75 - HB3 PRO 38 lone 0 66 - 1 - HA GLN 59 - HB3 PRO 38 lone 0 57 - 1 - HA GLN 91 - HB3 PRO 338 lone 0 81 - 0 - HA GLN 91 - HB3 PRO 38 lone 0 81 - 0 - HA ARG 46 - HB3 PRO 338 lone 0 87 - 0 - HA ARG 46 - HB3 PRO 38 lone 0 87 - 0 - HA GLN 71 - HB3 PRO 338 lone 0 87 - 0 - HA GLN 71 - HB3 PRO 38 lone 0 87 - 0 - QA GLY 127 - HB3 PRO 338 lone 0 79 - 0 - QA GLY 127 - HB3 PRO 38 lone 0 79 - 0 - QA GLY 106 - HB3 PRO 338 lone 0 48 - 1 - QA GLY 106 - HB3 PRO 38 lone 0 48 - 1 - HA GLN 82 - HB3 PRO 338 lone 0 50 - 1 - HA GLN 82 - HB3 PRO 38 lone 0 50 - 1 - HB3 SER 79 - HB3 PRO 338 lone 0 71 - 0 - HB3 SER 79 - HB3 PRO 38 lone 0 71 - 0 - 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, 3784=11...(46) HG2 PRO 112 - HB3 PRO 338 lone 5 87 - 5 - HG2 PRO 112 - HB3 PRO 38 lone 5 87 - 5 - HB3 CYS 69 - HB2 PRO 412 lone 4 63 - 6 - 3757/3.0=1 HB3 CYS 69 - HB2 PRO 112 lone 4 63 - 6 - 3757/3.0=1 HB3 CYS 69 - HB3 PRO 338 lone 0 48 - 1 - HB3 CYS 69 - HB3 PRO 38 lone 0 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 70 100 - 70 - 493=9, 3.0/491=8...(33) HB2 GLU 81 - HA GLU 113 OK 18 100 - 18 - 3851/3.9=2, 493=2...(8) HB2 GLU 81 - HA GLU 413 OK 18 100 - 18 - 493=2, 3.7/3825=2...(8) QB GLN 82 - HA GLU 113 OK 11 87 - 12 - 3.2/3822=2, ~1059=2, 308/3.9=1 QB GLN 82 - HA GLU 413 OK 11 87 - 12 - 3.2/3822=2, ~1059=2 HB2 GLU 113 - HA ARG 66 poor 6 58 - 11 - 3831/3.0=2, 493=1...(4) HB2 GLU 113 - HA ARG 366 poor 6 58 - 10 - 3831/3.0=2, 493=1, ~3830=1 HB2 PRO 109 - HA GLU 113 lone 4 68 - 6 - 4.1/3821=1, ~3694=1 HB2 PRO 109 - HA GLU 413 lone 4 68 - 6 - ~3694=1, 4.1/3821=1 HB3 GLU 60 - HA GLU 413 lone 3 96 - 3 - 2252/3.6=2 HB3 GLU 60 - HA GLU 113 lone 3 96 - 3 - 2252/3.6=2 HB3 PRO 97 - HA GLU 413 lone 3 87 - 3 - HB3 PRO 97 - HA GLU 113 lone 3 87 - 3 - HG LEU 93 - HA GLU 113 lone 2 83 - 3 - HG LEU 93 - HA GLU 413 lone 2 83 - 2 - HG LEU 68 - HA ARG 66 lone 1 37 - 4 - HB3 PRO 97 - HA ARG 366 lone 1 44 - 3 - HB3 PRO 97 - HA ARG 66 lone 1 44 - 3 - HG LEU 68 - HA ARG 366 lone 1 37 - 3 - HG LEU 68 - HA GLU 113 lone 1 76 - 1 - HB2 GLU 81 - HA ARG 366 lone 1 57 - 2 - HB2 GLU 81 - HA ARG 66 lone 1 57 - 2 - HG LEU 68 - HA GLU 413 lone 1 76 - 1 - HB2 ARG 103 - HA GLU 113 lone 1 81 - 1 - HB2 ARG 103 - HA GLU 413 lone 1 81 - 1 - QB GLU 54 - HA GLU 413 lone 1 100 - 1 - HB3 GLU 60 - HA ARG 66 lone 1 51 - 2 - QB GLU 54 - HA GLU 113 lone 1 100 - 1 - HB3 GLU 60 - HA ARG 366 lone 1 51 - 2 - QB GLU 99 - HA GLU 413 lone 1 60 - 1 - QB GLU 99 - HA GLU 113 lone 1 60 - 1 - HG LEU 93 - HA ARG 66 lone 1 41 - 2 - HG LEU 93 - HA ARG 366 lone 1 41 - 2 - QG PRO 38 - HA GLU 113 lone 1 60 - 1 - QG PRO 38 - HA GLU 413 lone 1 60 - 1 - HB2 ARG 103 - HA ARG 366 lone 0 40 - 1 - HB2 ARG 103 - HA ARG 66 lone 0 40 - 1 - HB3 PRO 98 - HA GLU 413 lone 0 63 - 1 - HB3 PRO 98 - HA GLU 113 lone 0 63 - 1 - QB GLN 82 - HA ARG 366 lone 0 44 - 1 - QB GLN 82 - HA ARG 66 lone 0 44 - 1 - HB2 PRO 109 - HA ARG 66 lone 0 32 - 1 - QB GLU 54 - HA ARG 366 lone 0 58 - 0 - QB GLU 54 - HA ARG 66 lone 0 58 - 0 - HB2 PRO 109 - HA ARG 366 lone 0 32 - 1 - QB GLU 99 - HA ARG 366 lone 0 28 - 1 - QB GLU 99 - HA ARG 66 lone 0 28 - 1 - QB GLU 76 - HA GLU 113 lone 0 68 - 0 - QB GLU 76 - HA GLU 413 lone 0 68 - 0 - QG PRO 38 - HA ARG 66 lone 0 28 - 1 - QG PRO 38 - HA ARG 366 lone 0 28 - 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 - 0 - QB GLU 76 - HA ARG 66 lone 0 32 - 0 - Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.39 A): 2 out of 20 assignments used, quality = 0.96: * HG3 GLU 113 + HA GLU 113 OK 86 100 - 86 - 3.9=67, 3851/3.0=13...(13) HG3 GLU 113 + HA GLU 413 OK 71 100 - 71 - 1431=13, 1.8/492=10...(22) HG3 GLU 81 - HA GLU 413 OK 14 100 - 14 - 3.0/490=2, 1267/2.9=2...(7) HG3 GLU 81 - HA GLU 113 OK 14 100 - 14 - 3.0/490=2, 1267/3.0=2...(7) HB2 MET 83 - HA GLU 413 lone 5 100 - 5 - HB2 MET 83 - HA GLU 113 lone 5 100 - 5 - HG3 GLU 113 - HA ARG 66 lone 4 58 - 7 - 1431=1 HG3 GLU 113 - HA ARG 366 lone 4 58 - 7 - 1431=1 HG3 GLU 67 - HA ARG 366 poor 3 26 - 10 - 2468/3.6=3, 5.0/3823=2...(4) HG3 GLU 67 - HA ARG 66 lone 3 26 - 10 - 2468/3.6=5, ~2456=2, 2459/3.4=1 HG3 PRO 58 - HA GLU 113 lone 2 60 - 4 - HG3 PRO 58 - HA GLU 413 lone 2 60 - 3 - HB2 MET 83 - HA ARG 66 lone 1 57 - 2 - HB2 MET 83 - HA ARG 366 lone 1 57 - 2 - HG3 PRO 58 - HA ARG 66 lone 1 28 - 5 - HG3 GLU 67 - HA GLU 113 lone 1 57 - 2 - HG3 PRO 58 - HA ARG 366 lone 1 28 - 5 - HG3 GLU 67 - HA GLU 413 lone 1 57 - 2 - HG3 GLU 81 - HA ARG 366 lone 1 57 - 2 - HG3 GLU 81 - HA ARG 66 lone 1 57 - 2 - Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 2 out of 28 assignments used, quality = 0.99: * HG2 GLU 113 + HA GLU 113 OK 95 100 - 95 - 3.9=87, 1.8/491=16...(16) HG2 GLU 113 + HA GLU 413 OK 76 100 - 76 - 1.8/491=13, 1429=11...(22) HG3 GLN 59 - HA GLU 413 lone 7 90 - 8 - 3.5/843=1 HG3 GLN 59 - HA GLU 113 lone 7 90 - 8 - 3.5/843=1 QG GLN 82 - HA GLU 113 lone 6 83 - 7 - 4.2/3822=2, 2.1/490=1 QG GLN 82 - HA GLU 413 lone 6 83 - 7 - 4.2/3822=2, 2.1/490=1 HG2 GLU 113 - HA ARG 66 lone 5 58 - 9 - 1429=1 HG2 GLU 113 - HA ARG 366 lone 5 58 - 9 - 1429=1 QB GLU 90 - HA GLU 413 lone 3 99 - 3 - QB GLU 90 - HA GLU 113 lone 3 99 - 3 - HG3 GLN 64 - HA GLU 413 lone 2 89 - 2 - HG3 GLN 64 - HA GLU 113 lone 2 89 - 2 - QG GLN 107 - HA GLU 113 lone 2 65 - 3 - QG GLN 107 - HA GLU 413 lone 2 65 - 3 - QB GLU 90 - HA ARG 66 lone 2 56 - 3 - 3205/3.6=1 HG3 GLN 71 - HA GLU 413 lone 2 90 - 2 - HG3 GLN 71 - HA GLU 113 lone 2 90 - 2 - QB GLU 90 - HA ARG 366 lone 1 56 - 3 - 3205/3.6=1 HG3 GLN 59 - HA ARG 66 lone 1 47 - 3 - HG3 GLN 59 - HA ARG 366 lone 1 47 - 3 - HG3 GLN 64 - HA ARG 66 lone 1 46 - 2 - HG3 GLN 64 - HA ARG 366 lone 1 46 - 2 - HG3 GLN 71 - HA ARG 66 lone 1 47 - 1 - HG3 GLN 71 - HA ARG 366 lone 1 47 - 1 - QG GLN 107 - HA ARG 66 lone 0 31 - 2 - QG GLN 107 - HA ARG 366 lone 0 31 - 2 - QG GLN 82 - HA ARG 366 lone 0 41 - 1 - QG GLN 82 - HA ARG 66 lone 0 41 - 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 69 100 - 69 - 490=11, 491/3.0=8...(33) HD3 PRO 112 - HB2 GLU 413 OK 23 99 - 24 - 3816/4.0=3, 1437/1.8=2...(12) HD3 PRO 112 - HB2 GLU 113 OK 22 99 - 22 - 3816/4.0=2, 1437/1.8=2...(10) HA GLU 113 - HB2 GLU 381 OK 12 67 - 19 - 490=3, 3.9/3851=2...(7) HA GLU 113 - HB2 GLU 81 OK 12 67 - 18 - 490=3, 3.9/3851=2...(7) HA ARG 66 - HB2 GLU 113 lone 10 100 - 10 - 3.0/3831=2, 490=1, ~3830=1 HA ARG 66 - HB2 GLU 413 lone 10 100 - 10 - 3.0/3831=2 HA2 GLY 110 - HB2 GLU 113 poor 9 81 - 11 - 3718/4.0=2, 3.0/3829=1 HA2 GLY 110 - HB2 GLU 413 poor 9 81 - 11 - 3718/4.0=2, 3.0/3829=1 HA LYS 80 - HB2 GLU 381 poor 8 64 - 13 - 2900/3.9=5, 3.6/1050=4 HA LEU 62 - HB2 GLU 413 lone 7 89 - 8 - 1429/3.0=1, 1431/3.0=1, ~880=1 HA LEU 62 - HB2 GLU 113 lone 7 89 - 8 - 1429/3.0=1, 1431/3.0=1 HA LYS 80 - HB2 GLU 81 lone 6 64 - 9 - 3.6/1050=6, 2905/4.4=2 HA LYS 80 - HB2 GLU 413 lone 5 99 - 5 - 3.6/3831=2 HA LYS 80 - HB2 GLU 113 lone 5 99 - 5 - 3.6/3831=2 HA VAL 104 - QB GLU 399 lone 4 59 - 8 - 3587/2.1=2, 3572/4.0=2 HA VAL 104 - QB GLU 99 lone 4 59 - 8 - 3587/2.1=2, 3572/4.0=2 HD3 PRO 58 - HB2 GLU 413 lone 4 89 - 4 - HD3 PRO 58 - HB2 GLU 113 lone 4 89 - 4 - HD2 PRO 97 - HB2 GLU 113 lone 3 83 - 3 - HD2 PRO 97 - HB2 GLU 413 lone 3 83 - 3 - HA VAL 104 - HB2 GLU 113 lone 2 100 - 2 - HA VAL 104 - HB2 GLU 413 lone 2 100 - 2 - HD2 PRO 97 - QB GLU 399 lone 2 42 - 6 - HD2 PRO 97 - QB GLU 99 lone 2 42 - 4 - HD3 PRO 112 - QB GLU 399 lone 2 56 - 3 - HD3 PRO 112 - QB GLU 99 lone 2 56 - 3 - HA ARG 66 - HB2 GLU 381 lone 1 67 - 2 - HA ARG 66 - HB2 GLU 81 lone 1 67 - 2 - HD3 PRO 58 - HB2 GLU 381 lone 1 53 - 2 - HD3 PRO 58 - HB2 GLU 81 lone 1 53 - 2 - HA3 GLY 94 - HB2 GLU 113 lone 1 97 - 1 - HA3 GLY 94 - HB2 GLU 413 lone 1 97 - 1 - HD3 PRO 58 - QB GLU 399 lone 1 46 - 2 - HD3 PRO 58 - QB GLU 99 lone 1 46 - 2 - HD3 PRO 112 - HB2 GLU 81 lone 1 64 - 1 - HD3 PRO 112 - HB2 GLU 381 lone 1 64 - 1 - HA GLU 113 - QB GLU 99 lone 1 59 - 1 - HA GLU 113 - QB GLU 399 lone 1 59 - 1 - HD2 PRO 126 - HB2 GLU 413 lone 0 73 - 1 - HA ARG 66 - QB GLU 399 lone 1 58 - 1 - HD2 PRO 126 - HB2 GLU 113 lone 0 73 - 1 - HA ARG 66 - QB GLU 99 lone 1 58 - 1 - HA VAL 104 - HB2 GLU 381 lone 0 67 - 1 - HA VAL 104 - HB2 GLU 81 lone 0 67 - 1 - HA2 GLY 110 - HB2 GLU 81 lone 0 47 - 1 - HA2 GLY 110 - HB2 GLU 381 lone 0 47 - 1 - HD2 PRO 97 - HB2 GLU 81 lone 0 49 - 1 - HD2 PRO 97 - HB2 GLU 381 lone 0 49 - 1 - HD2 PRO 126 - QB GLU 399 lone 0 36 - 1 - HD2 PRO 126 - QB GLU 99 lone 0 36 - 1 - HA LEU 62 - HB2 GLU 381 lone 0 53 - 1 - HA LEU 62 - HB2 GLU 81 lone 0 53 - 1 - HA3 GLY 94 - HB2 GLU 81 lone 0 62 - 0 - HA LEU 62 - QB GLU 99 lone 0 46 - 1 - HA LEU 62 - QB GLU 399 lone 0 46 - 1 - HA3 GLY 94 - HB2 GLU 381 lone 0 62 - 0 - HA3 GLY 94 - QB GLU 99 lone 0 54 - 0 - HA3 GLY 94 - QB GLU 399 lone 0 54 - 0 - HD2 PRO 126 - HB2 GLU 81 lone 0 42 - 1 - HD2 PRO 126 - HB2 GLU 381 lone 0 42 - 1 - HA LYS 80 - QB GLU 99 lone 0 56 - 0 - HA LYS 80 - QB GLU 399 lone 0 56 - 0 - HA2 GLY 110 - QB GLU 399 lone 0 41 - 0 - HA2 GLY 110 - QB GLU 99 lone 0 41 - 0 - 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=83, 3850/1.8=12...(10) HG3 GLU 113 + HB2 GLU 413 OK 60 100 - 60 - 3851=12, 1.8/496=8...(23) HG3 GLU 81 + HB2 GLU 81 OK 59 66 - 89 - 3.0=84, 2907/3.0=10...(8) HG3 GLU 81 - HB2 GLU 381 OK 23 66 - 35 - 2907/3.0=6, 2913/3.9=5...(17) HG3 GLU 81 - HB2 GLU 413 OK 13 100 - 13 - 3849/1.8=2, 3.6/292=1...(5) HG3 GLU 81 - HB2 GLU 113 OK 13 100 - 13 - 3849/1.8=2, 3.6/292=1...(5) HG3 GLU 113 - HB2 GLU 81 OK 11 67 - 17 - 3851=3, 1.8/3853=2...(5) HG3 GLU 113 - HB2 GLU 381 OK 11 67 - 17 - 3851=3, 1.8/3853=2...(5) HB2 MET 83 - HB2 GLU 381 lone 3 66 - 5 - 1375/3.0=1, 1058/4.3=1 HB2 MET 83 - HB2 GLU 81 lone 3 66 - 5 - 1058/4.4=1, 1375/3.0=1 HB2 MET 83 - HB2 GLU 413 lone 2 100 - 2 - HB2 MET 83 - HB2 GLU 113 lone 2 100 - 2 - HG3 PRO 58 - HB2 GLU 413 lone 1 60 - 2 - HG3 PRO 58 - HB2 GLU 113 lone 1 60 - 2 - HG3 PRO 58 - HB2 GLU 81 lone 1 33 - 2 - HG3 PRO 58 - HB2 GLU 381 lone 1 33 - 2 - HG3 GLU 113 - QB GLU 99 lone 0 59 - 1 - HG3 GLU 113 - QB GLU 399 lone 0 59 - 1 - HG3 PRO 58 - QB GLU 99 lone 0 28 - 1 - HG3 PRO 58 - QB GLU 399 lone 0 28 - 1 - HG3 GLU 67 - HB2 GLU 413 lone 0 57 - 1 - HG3 GLU 67 - HB2 GLU 113 lone 0 57 - 1 - HG3 GLU 67 - HB2 GLU 381 lone 0 31 - 0 - HG3 GLU 67 - HB2 GLU 81 lone 0 31 - 0 - HG3 GLU 81 - QB GLU 99 lone 0 58 - 0 - HG3 GLU 81 - QB GLU 399 lone 0 58 - 0 - HB2 MET 83 - QB GLU 399 lone 0 58 - 0 - HB2 MET 83 - QB GLU 99 lone 0 58 - 0 - HG3 GLU 67 - QB GLU 99 lone 0 27 - 0 - HG3 GLU 67 - QB GLU 399 lone 0 27 - 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 67 100 - 67 - 3853=12, 1.8/3851=10...(26) HG2 GLU 113 - HB2 GLU 381 OK 13 67 - 20 - 3853=4, 1.8/3851=3...(8) HG2 GLU 113 - HB2 GLU 81 OK 13 67 - 19 - 3853=4, 1.8/3851=3...(8) QG GLN 82 - HB2 GLU 113 lone 5 83 - 7 - 4.2/3828=1 QG GLN 82 - HB2 GLU 413 lone 5 83 - 7 - 4.2/3828=1 QG GLN 82 - HB2 GLU 81 lone 5 49 - 10 - 1056/4.4=5, 3.4/304=1 QG GLN 82 - HB2 GLU 381 lone 3 49 - 7 - 4.2/3828=1, 1056/4.3=1 QB GLU 90 - HB2 GLU 413 lone 2 99 - 2 - QB GLU 90 - HB2 GLU 113 lone 2 99 - 2 - HG3 GLN 59 - HB2 GLU 413 lone 2 90 - 2 - HG3 GLN 59 - HB2 GLU 113 lone 2 90 - 2 - HG3 GLN 64 - HB2 GLU 413 lone 2 89 - 2 - HG3 GLN 64 - HB2 GLU 113 lone 2 89 - 2 - HG3 GLN 71 - HB2 GLU 413 lone 1 90 - 1 - HG3 GLN 71 - HB2 GLU 381 lone 1 55 - 1 - HG3 GLN 71 - HB2 GLU 113 lone 1 90 - 1 - HG3 GLN 71 - HB2 GLU 81 lone 1 55 - 1 - QG GLN 107 - HB2 GLU 381 lone 1 37 - 2 - 3625/4.3=1 HG3 GLN 71 - QB GLU 399 lone 1 48 - 1 - 2626/4.0=1 QG GLN 107 - HB2 GLU 81 lone 1 37 - 2 - 3625/4.4=1 QG GLN 107 - HB2 GLU 113 lone 1 65 - 1 - QG GLN 107 - HB2 GLU 413 lone 1 65 - 1 - HG3 GLN 71 - QB GLU 99 lone 1 48 - 1 - 2626/4.0=1 HG2 GLU 113 - QB GLU 99 lone 0 59 - 1 - HG2 GLU 113 - QB GLU 399 lone 0 59 - 1 - HG3 GLN 59 - HB2 GLU 381 lone 0 55 - 1 - QG GLN 107 - QB GLU 99 lone 0 31 - 1 - HG3 GLN 64 - HB2 GLU 381 lone 0 53 - 1 - QG GLN 107 - QB GLU 399 lone 0 31 - 1 - HG3 GLN 59 - HB2 GLU 81 lone 0 55 - 1 - HG3 GLN 64 - QB GLU 399 lone 0 46 - 1 - HG3 GLN 64 - HB2 GLU 81 lone 0 53 - 1 - HG3 GLN 64 - QB GLU 99 lone 0 46 - 1 - QB GLU 90 - QB GLU 399 lone 0 57 - 1 - QB GLU 90 - QB GLU 99 lone 0 57 - 1 - QB GLU 90 - HB2 GLU 381 lone 0 65 - 0 - QB GLU 90 - HB2 GLU 81 lone 0 65 - 0 - QG GLN 82 - QB GLU 399 lone 0 42 - 0 - QG GLN 82 - QB GLU 99 lone 0 42 - 0 - HG3 GLN 59 - QB GLU 399 lone 0 48 - 0 - HG3 GLN 59 - QB GLU 99 lone 0 48 - 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): 10 out of 52 assignments used, quality = 0.95: * HG3 GLU 114 + HA GLU 114 OK 67 100 - 67 - 4.0=51, 1.8/1444=11...(7) HG3 GLU 114 + HA GLU 414 OK 42 100 - 43 - 1.8/1444=7, 1446=6...(13) HG2 PRO 58 + HA GLU 414 OK 20 98 - 20 - 510/2.5=3, 2.3/504=2...(10) HG2 PRO 58 + HA GLU 114 OK 20 98 - 20 - 510/2.5=2, 2.3/504=2...(10) HG2 PRO 58 + HA TYR 352 OK 16 65 - 25 - ~795=3, 2179/5.7=3...(13) HG2 PRO 58 + HA TYR 52 OK 16 65 - 25 - ~795=3, 2179/5.7=3...(13) HG3 GLU 85 + HA GLU 414 OK 14 97 - 14 - 1389=2, 1.8/1390=2...(5) HG3 GLU 85 + HA GLU 114 OK 14 97 - 14 - 1389=2, 1.8/1390=2...(5) QG GLU 54 + HA TYR 52 OK 11 67 - 17 - 2191/3.7=6, 2190/5.7=3...(5) QG GLU 54 + HA TYR 352 OK 11 67 - 16 - 2191/3.7=6, 2190/5.7=3...(5) HG2 PRO 97 - HA TYR 352 poor 8 59 - 14 - 3429/5.7=3, ~3382=3...(4) HG2 PRO 97 - HA TYR 52 poor 8 59 - 13 - 3429/5.7=3, ~3382=3...(4) HB VAL 119 - HA GLU 114 lone 7 100 - 7 - 2.1/3881=3, 2.1/1760=1, ~8239=1 HB VAL 119 - HA GLU 414 lone 7 100 - 7 - 2.1/3881=3, 2.1/1760=1, ~8239=1 HB VAL 119 - HA TYR 52 poor 7 69 - 10 - 2.1/3881=3, 2.1/1760=2...(4) HB VAL 119 - HA TYR 352 poor 7 69 - 10 - 2.1/3881=3, 2.1/1760=2...(4) HG3 GLU 114 - HA TYR 352 lone 4 69 - 5 - 2191/3.7=1 HG3 GLU 114 - HA TYR 52 lone 4 69 - 5 - 2191/3.7=1 HG3 GLU 67 - HA GLU 114 lone 3 90 - 3 - HG3 GLU 67 - HA GLU 414 lone 3 90 - 3 - HB2 LEU 89 - HA GLU 114 lone 3 100 - 3 - 4.0/3874=1 HB2 LEU 89 - HA GLU 414 lone 3 100 - 3 - 4.0/3874=1 HG2 PRO 97 - HA GLU 114 lone 2 93 - 3 - HG2 PRO 40 - HA GLU 414 lone 2 100 - 2 - QG GLU 54 - HA GLU 414 lone 2 99 - 2 - HG2 PRO 40 - HA GLU 114 lone 2 100 - 2 - QG GLU 54 - HA GLU 114 lone 2 99 - 2 - HG2 PRO 97 - HA GLU 414 lone 2 93 - 2 - HB2 GLN 64 - HA TYR 352 lone 2 60 - 4 - HB2 GLN 64 - HA TYR 52 lone 2 60 - 4 - HG2 PRO 40 - HA TYR 352 lone 2 68 - 3 - HG2 PRO 40 - HA TYR 52 lone 2 68 - 3 - QB GLN 107 - HA GLU 414 lone 2 60 - 3 - QB GLN 107 - HA GLU 114 lone 2 60 - 3 - HG3 GLU 76 - HA GLU 414 lone 1 93 - 1 - HG3 GLU 76 - HA GLU 114 lone 1 93 - 1 - HG3 GLU 67 - HA TYR 52 lone 1 56 - 2 - HG3 GLU 67 - HA TYR 352 lone 1 56 - 2 - HB2 PRO 38 - HA GLU 414 lone 1 100 - 1 - HB2 PRO 38 - HA GLU 114 lone 1 100 - 1 - HB2 GLN 64 - HA GLU 114 lone 1 95 - 1 - HB2 GLN 64 - HA GLU 414 lone 1 95 - 1 - HB2 PRO 38 - HA TYR 52 lone 1 68 - 1 - HB2 PRO 38 - HA TYR 352 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 0 63 - 1 - HG3 GLU 85 - HA TYR 52 lone 0 63 - 1 - HG3 GLU 76 - HA TYR 352 lone 0 59 - 0 - HG3 GLU 76 - HA TYR 52 lone 0 59 - 0 - 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 47 100 - 47 - 509=8, 3858/3.0=6...(19) QB GLU 85 - HA GLU 114 OK 14 98 - 14 - 331=2, 2.5/1389=2...(4) QB GLU 85 - HA GLU 414 OK 14 98 - 14 - 331=2, 2.5/1389=2...(4) HB2 PRO 112 - HA GLU 114 OK 13 90 - 15 - 3.9/3875=3, 3807/3.0=3...(5) HB2 PRO 112 - HA GLU 414 OK 13 90 - 14 - 3.9/3875=3, 3807/3.0=3...(5) HB2 LEU 118 - HA GLU 114 OK 10 99 - 11 - 3907/3.6=2, 4.0/3872=1 HB2 LEU 118 - HA GLU 414 lone 10 99 - 10 - 3907/3.6=2, 4.0/3872=1 HB2 GLU 60 - HA GLU 414 lone 7 96 - 8 - ~2243=1, 2249/3.0=1, ~2240=1 HB2 GLU 60 - HA GLU 114 lone 7 96 - 8 - ~2243=1, 2249/3.0=1, ~2240=1 HG2 PRO 109 - HA GLU 114 lone 6 99 - 7 - 1282/3.6=2, 1685/4.9=1 HG3 PRO 97 - HA TYR 352 poor 6 59 - 11 - 3432/3.7=4, ~3382=3, ~2061=1 HG3 PRO 97 - HA TYR 52 poor 6 59 - 11 - 3432/3.7=4, ~3382=3, ~2061=1 QB GLN 59 - HA GLU 114 lone 6 100 - 6 - 3.3/3874=2 HG2 PRO 109 - HA GLU 414 lone 5 99 - 5 - 1282/3.6=2 QB GLN 59 - HA GLU 414 lone 5 100 - 5 - 3.3/832=2 QB GLU 67 - HA GLU 114 lone 4 99 - 4 - QB GLU 67 - HA GLU 414 lone 4 99 - 4 - QB GLU 114 - HA TYR 352 lone 3 69 - 4 - QB GLU 114 - HA TYR 52 lone 3 69 - 4 - HG3 PRO 40 - HA GLU 114 lone 2 100 - 2 - HG3 PRO 40 - HA GLU 414 lone 2 100 - 2 - QB GLU 67 - HA TYR 52 lone 2 65 - 3 - QB GLN 105 - HA GLU 114 lone 2 85 - 2 - HG3 PRO 97 - HA GLU 114 lone 2 93 - 2 - QB GLN 105 - HA GLU 414 lone 2 85 - 2 - HG3 PRO 97 - HA GLU 414 lone 2 93 - 2 - QB GLU 67 - HA TYR 352 lone 2 65 - 2 - HG3 PRO 98 - HA GLU 114 lone 1 96 - 1 - HG3 PRO 40 - HA TYR 352 lone 1 68 - 2 - HG3 PRO 40 - HA TYR 52 lone 1 68 - 2 - QB GLN 59 - HA TYR 352 lone 1 68 - 2 - QB GLN 59 - HA TYR 52 lone 1 68 - 2 - HG3 PRO 98 - HA GLU 414 lone 1 96 - 1 - HG3 PRO 98 - HA TYR 352 lone 1 61 - 2 - HB3 GLN 64 - HA TYR 352 lone 1 38 - 2 - HB3 GLN 64 - HA TYR 52 lone 1 38 - 2 - HG3 PRO 98 - HA TYR 52 lone 1 61 - 1 - HB2 GLU 60 - HA TYR 52 lone 1 61 - 1 - HB2 GLU 60 - HA TYR 352 lone 1 61 - 1 - HB2 PRO 112 - HA TYR 352 lone 1 56 - 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 - HB3 GLN 64 - HA GLU 114 lone 0 65 - 1 - HB3 GLN 64 - HA GLU 414 lone 0 65 - 1 - QB PRO 75 - HA GLU 114 lone 0 71 - 1 - QB PRO 75 - HA GLU 414 lone 0 71 - 1 - QB GLN 71 - HA TYR 352 lone 0 38 - 1 - QB GLN 71 - HA TYR 52 lone 0 38 - 1 - HB2 LEU 118 - HA TYR 352 lone 0 66 - 1 - HB2 LEU 118 - HA TYR 52 lone 0 66 - 1 - HG2 PRO 109 - HA TYR 52 lone 0 65 - 0 - HG2 PRO 109 - HA TYR 352 lone 0 65 - 0 - QG GLU 90 - HA GLU 114 lone 0 68 - 0 - QG GLU 90 - HA GLU 414 lone 0 68 - 0 - QB GLN 105 - HA TYR 52 lone 0 52 - 1 - QB GLN 105 - HA TYR 352 lone 0 52 - 0 - QB GLN 71 - HA GLU 114 lone 0 65 - 0 - QB GLN 71 - HA GLU 414 lone 0 65 - 0 - QB PRO 75 - HA TYR 52 lone 0 41 - 0 - QB PRO 75 - HA TYR 352 lone 0 41 - 0 - QG GLU 90 - HA TYR 52 lone 0 39 - 0 - QG GLU 90 - HA TYR 352 lone 0 39 - 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 70 100 - 70 - 4.0=56, 3869/3.0=10...(6) HG2 GLU 114 + HA GLU 414 OK 45 100 - 45 - 1444=10, 3869/3.0=7...(12) HB2 PRO 58 + HA GLU 414 OK 23 100 - 23 - 512/2.5=3, 2.3/502=2...(12) HB2 PRO 58 + HA GLU 114 OK 23 100 - 23 - 512/2.5=3, 2.3/502=2...(12) HB2 PRO 58 - HA TYR 352 OK 16 68 - 23 - 2168/5.7=4, ~795=3...(12) HB2 PRO 58 - HA TYR 52 OK 16 68 - 23 - 2168/5.7=4, ~795=3...(12) HG2 GLU 85 - HA GLU 414 OK 15 100 - 16 - 1390=3, 1.8/1389=2...(5) HG2 GLU 85 - HA GLU 114 OK 15 100 - 15 - 1390=3, 1.8/1389=2...(5) HG2 GLU 60 - HA GLU 414 OK 10 90 - 11 - 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 HG2 GLU 67 - HA GLU 114 lone 3 90 - 4 - HG2 GLU 67 - HA GLU 414 lone 3 90 - 3 - QG GLN 105 - HA GLU 114 lone 2 97 - 2 - QG GLN 105 - HA GLU 414 lone 2 97 - 2 - HG2 GLU 114 - HA TYR 352 lone 2 69 - 3 - HG2 GLU 114 - HA TYR 52 lone 2 69 - 3 - HG2 GLU 81 - HA GLU 114 lone 2 65 - 3 - HG2 GLU 81 - HA GLU 414 lone 2 65 - 3 - HB2 PRO 98 - HA GLU 114 lone 2 98 - 2 - HB2 PRO 98 - HA GLU 414 lone 2 98 - 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 GLN 101 - HA GLU 414 lone 2 90 - 2 - HG2 GLU 67 - HA TYR 52 lone 1 56 - 2 - HG2 GLU 67 - HA TYR 352 lone 1 56 - 2 - HB2 PRO 98 - HA TYR 352 lone 1 65 - 2 - HB2 PRO 98 - HA TYR 52 lone 1 65 - 2 - HG2 GLU 60 - HA TYR 52 lone 1 56 - 1 - HG2 GLU 60 - HA TYR 352 lone 1 56 - 1 - HG2 GLU 85 - HA TYR 352 lone 1 69 - 1 - HG2 GLU 85 - HA TYR 52 lone 1 69 - 1 - QG GLN 105 - HA TYR 352 lone 0 64 - 1 - QG GLN 105 - HA TYR 52 lone 0 64 - 1 - HG2 GLN 101 - HA TYR 352 lone 0 56 - 1 - HG2 GLN 101 - HA TYR 52 lone 0 56 - 1 - HG2 GLU 76 - HA TYR 352 lone 0 68 - 0 - HG2 GLU 81 - HA TYR 52 lone 0 38 - 1 - HG2 GLU 76 - HA TYR 52 lone 0 68 - 0 - HG2 GLU 81 - HA TYR 352 lone 0 38 - 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 52 100 - 52 - 503=7, 3.0/3858=6...(20) HD2 PRO 58 - QB GLU 414 OK 26 100 - 26 - 1444/2.5=3, 2.3/510=3...(7) HD2 PRO 58 - QB GLU 114 OK 25 100 - 25 - 1444/2.5=3, 2.3/510=3...(6) HA GLU 85 - QB GLU 414 OK 13 93 - 14 - 324=3, 326/2.5=2...(4) HA GLU 85 - QB GLU 114 OK 12 93 - 13 - 324=3, 326/2.5=2, 325/2.5=1 HA LEU 96 - QB GLU 414 lone 6 81 - 7 - 3.0/3880=1 HA LEU 96 - QB GLU 114 lone 6 81 - 7 - 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 114 lone 2 83 - 3 - HA LEU 68 - QB GLU 414 lone 2 83 - 3 - HA ALA 63 - QB GLU 414 lone 1 93 - 2 - HA ALA 63 - QB GLU 114 lone 1 93 - 1 - HA2 GLY 39 - QB GLU 414 lone 1 71 - 1 - HA2 GLY 39 - QB GLU 114 lone 1 71 - 1 - HA ALA 42 - QB GLU 114 lone 1 63 - 1 - HA ALA 42 - QB GLU 414 lone 1 63 - 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 41 100 - 41 - 1.8/512=5, 3864/3.3=4...(18) HG2 PRO 58 - QB GLU 414 OK 22 98 - 23 - 2.3/509=3, 2.3/512=3...(5) HG2 PRO 58 - QB GLU 114 OK 21 98 - 22 - 2.3/509=3, 2.3/512=3...(5) HG3 GLU 85 - QB GLU 414 OK 13 97 - 14 - 1.8/512=2, 1389/2.5=2 HG3 GLU 85 - QB GLU 114 OK 13 97 - 14 - 1.8/512=2, 1389/2.5=2 HB VAL 119 - QB GLU 414 lone 6 100 - 6 - ~3881=1 HB VAL 119 - QB GLU 114 lone 5 100 - 5 - ~3881=1 HG3 GLU 67 - QB GLU 414 lone 4 90 - 4 - HG3 GLU 67 - QB GLU 114 lone 3 90 - 4 - QB GLN 107 - QB GLU 414 lone 3 60 - 6 - 3.3/3857=2 QB GLN 107 - QB GLU 114 lone 3 60 - 5 - 3.3/3857=2 HB2 LEU 89 - QB GLU 414 lone 3 100 - 3 - HG2 PRO 40 - QB GLU 414 lone 3 100 - 3 - HG2 PRO 40 - QB GLU 114 lone 3 100 - 3 - HB2 LEU 89 - QB GLU 114 lone 3 100 - 3 - HG2 PRO 97 - QB GLU 414 lone 2 93 - 2 - HG2 PRO 97 - QB GLU 114 lone 2 93 - 2 - QG GLU 54 - QB GLU 414 lone 2 99 - 2 - HG3 GLU 76 - QB GLU 414 lone 2 93 - 2 - 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 1 100 - 1 - HB2 GLN 64 - QB GLU 414 lone 1 95 - 1 - HB2 GLN 64 - QB GLU 114 lone 1 95 - 1 - 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 45 100 - 46 - 3869/3.3=6, 1.8/510=6...(18) HB2 PRO 58 - QB GLU 414 OK 27 100 - 27 - 2.3/510=3, 3.0/509=3...(8) HB2 PRO 58 - QB GLU 114 OK 26 100 - 26 - 2.3/510=3, 3.0/509=2...(8) HG2 GLU 85 - QB GLU 414 OK 15 100 - 15 - 1.8/510=2, 1390/2.5=2...(4) HG2 GLU 85 - QB GLU 114 OK 14 100 - 15 - 1.8/510=2, 1390/2.5=2, ~1389=1 HG2 GLU 60 - QB GLU 414 poor 10 90 - 11 - 2243/3.3=3, ~2240=2, 504/2.5=1 HG2 GLU 60 - QB GLU 114 lone 9 90 - 10 - 2243/3.4=3, ~2240=2 HG2 GLU 67 - QB GLU 114 lone 4 90 - 4 - HG2 GLU 67 - QB GLU 414 lone 4 90 - 4 - QG GLN 105 - QB GLU 414 lone 3 97 - 3 - QG GLN 105 - QB GLU 114 lone 3 97 - 3 - 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 2 98 - 2 - HB2 PRO 98 - QB GLU 114 lone 2 98 - 2 - HG2 GLU 81 - QB GLU 414 lone 2 65 - 3 - HG2 GLU 81 - QB GLU 114 lone 2 65 - 3 - HG2 GLN 101 - QB GLU 414 lone 2 90 - 2 - HG2 GLN 101 - QB GLU 114 lone 2 90 - 2 - Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 115 + HA ALA 115 OK 100 100 - 100 HA ALA 116 + HA ALA 116 OK 88 88 - 100 Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A): 1 out of 20 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 - 100 - 2.1=100 HG LEU 62 - HA ALA 416 OK 36 88 - 41 - ~1619=7, ~8301=5...(16) QB ALA 115 - HA ALA 116 OK 36 95 - 37 - 1691/3.0=9, 515=7...(12) HG LEU 62 - HA ALA 116 OK 36 88 - 40 - ~1619=7, ~8301=5...(16) QB ALA 115 - HA ALA 415 OK 29 100 - 29 - 1690/3.0=5, 515=5...(13) QB ALA 115 - HA ALA 416 OK 29 95 - 31 - 515=5, 1691/3.0=4...(13) HG LEU 62 - HA ALA 415 OK 27 96 - 29 - 982/3.6=4, ~1288=3...(13) HG LEU 62 - HA ALA 115 OK 27 96 - 28 - 982/3.6=4, ~1288=3...(13) 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 - 3 - 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 416 lone 0 68 - 0 - ?HB3 LEU 73 - HA ALA 115 lone 0 76 - 0 - ?HB3 LEU 73 - HA ALA 116 lone 0 68 - 0 - QB ALA 55 - HA ALA 416 lone 0 56 - 1 - 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 31 96 - 32 - 3.0/1691=8, 514=4...(12) HA ALA 116 - QB ALA 415 OK 24 96 - 25 - 514=4, 3.0/1691=3...(12) HA ALA 115 - QB ALA 415 OK 23 100 - 23 - 3.0/1690=5, 514=4...(10) HA LEU 89 - QB ALA 415 OK 11 100 - 11 - 3.9/1680=1, 3191/3.6=1 HA GLN 59 - QB ALA 415 OK 10 85 - 12 - 2.9/1691=2, 2209/3.6=1...(5) HA LEU 89 - QB ALA 115 OK 10 100 - 10 - 3191/3.7=1, 3.9/1680=1 HA GLN 59 - QB ALA 115 poor 10 85 - 12 - 2.9/1691=2, 2209/3.7=1...(5) HA LEU 65 - QB ALA 415 lone 4 85 - 5 - 4.0/1680=2 HA LEU 65 - QB ALA 115 lone 4 85 - 5 - 4.0/1680=2 HA GLN 82 - QB ALA 415 lone 2 90 - 2 - HA GLN 82 - QB ALA 115 lone 2 90 - 2 - QA GLY 106 - QB ALA 415 lone 1 92 - 2 - QA GLY 106 - QB ALA 115 lone 1 92 - 1 - 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): 1 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 36 95 - 38 - 1662/3.6=8, 519=7...(12) QB ALA 116 - HA ALA 416 OK 34 100 - 34 - 519=6, 1294/3.6=5...(12) QB ALA 116 - HA ALA 415 OK 29 95 - 31 - 519=5, 1285/3.0=4...(14) HB2 LEU 73 - HA ALA 416 OK 27 97 - 27 - ~8141=8, ~8140=3...(10) HB2 LEU 73 - HA ALA 116 OK 26 97 - 26 - ~8141=8, ~8140=3...(9) HB2 LEU 73 - HA ALA 415 OK 15 91 - 16 - 1285/3.0=3, ~1679=3...(6) HB2 LEU 73 - HA ALA 115 OK 14 91 - 15 - 1285/3.0=3, ~1679=2...(6) ?HB3 LEU 73 - HA ALA 416 lone 2 93 - 2 - ?HB3 LEU 73 - HA ALA 116 lone 2 93 - 2 - ?HB3 LEU 73 - HA ALA 415 lone 1 85 - 2 - ?HB3 LEU 73 - HA ALA 115 lone 1 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 31 96 - 33 - 3.6/1662=7, 518=5...(11) HA ALA 116 - QB ALA 416 OK 28 100 - 28 - 518=5, 3.6/1294=5...(10) HA ALA 115 - QB ALA 416 OK 24 96 - 25 - 518=4, 3.0/1285=4...(12) HA LEU 89 - QB ALA 416 OK 14 97 - 15 - 3.0/8139=3, 3191/2.9=2...(4) HA LEU 89 - QB ALA 116 OK 14 97 - 14 - 3.0/8139=3, 3191/2.9=2...(4) HA LEU 65 - QB ALA 416 lone 5 99 - 5 - 3.0/8139=1 HA LEU 65 - QB ALA 116 lone 5 99 - 5 - 3.0/8139=1 HD2 PRO 98 - QB ALA 416 lone 4 65 - 6 - 3.0/1622=1 HD2 PRO 98 - QB ALA 116 lone 4 65 - 6 - 3.0/1622=1 QD PRO 38 - QB ALA 416 lone 3 100 - 3 - QD PRO 38 - QB ALA 116 lone 3 100 - 3 - 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 0 65 - 1 - QA GLY 106 - QB ALA 116 lone 0 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 26 100 - 27 - 523=6, 1695/3.0=5...(10) QB ALA 117 - HA GLU 353 lone 6 99 - 6 - 523=2 QB ALA 117 - HA GLU 53 lone 6 99 - 6 - 523=2 HG3 ARG 70 - HA GLU 353 lone 5 97 - 5 - HG3 ARG 70 - HA GLU 53 lone 5 97 - 5 - HB3 ARG 78 - HA GLU 353 lone 4 97 - 4 - HB3 ARG 78 - HA GLU 53 lone 4 97 - 4 - HG3 ARG 70 - HA ALA 417 lone 3 99 - 3 - HG3 ARG 70 - HA ALA 117 lone 3 99 - 3 - HB3 LEU 68 - HA ALA 417 lone 3 99 - 3 - HB3 LEU 68 - HA ALA 117 lone 3 99 - 3 - QB ALA 63 - HA GLU 353 lone 3 62 - 4 - 2.9/389=1 QB ALA 63 - HA GLU 53 lone 3 62 - 4 - 2.9/389=1 HB2 ARG 44 - HA GLU 53 lone 2 79 - 3 - QB ALA 63 - HA ALA 417 lone 2 65 - 4 - QB ALA 63 - HA ALA 117 lone 2 65 - 4 - HB2 ARG 44 - HA GLU 353 lone 2 79 - 3 - HB2 ARG 44 - HA ALA 417 lone 2 83 - 2 - HB2 ARG 44 - HA ALA 117 lone 2 83 - 2 - 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 - 2 - HB2 LEU 96 - HA ALA 117 lone 2 78 - 2 - HB3 LEU 68 - HA GLU 53 lone 1 97 - 1 - HB3 LEU 68 - HA GLU 353 lone 1 97 - 1 - HB2 LEU 96 - HA GLU 353 lone 1 75 - 1 - HB2 LEU 96 - HA GLU 53 lone 1 75 - 1 - 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 - QG ARG 108 - HA GLU 353 lone 0 97 - 0 - QG ARG 108 - HA GLU 53 lone 0 97 - 0 - HB3 LYS 80 - HA ALA 117 lone 0 73 - 1 - 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 21 100 - 21 - 522=5, 2.9/1695=4...(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 363 lone 3 49 - 6 - 389/2.9=3 HA GLU 60 - QB ALA 63 lone 3 49 - 6 - 389/2.9=3 HA THR 56 - QB ALA 63 lone 2 57 - 4 - 389/2.9=1, 392/3.5=1 HA THR 56 - QB ALA 363 lone 2 57 - 4 - 389/2.9=1, 392/3.6=1 HA GLU 53 - QB ALA 363 lone 2 61 - 3 - 389/2.9=1 HA GLU 53 - QB ALA 63 lone 2 61 - 3 - 389/2.9=1 HA GLU 60 - QB ALA 417 lone 2 87 - 2 - HA ALA 117 - QB ALA 63 lone 2 64 - 3 - HA ALA 117 - QB ALA 363 lone 2 64 - 3 - HA GLU 60 - QB ALA 117 lone 2 87 - 2 - HA GLU 67 - QB ALA 417 lone 2 60 - 3 - HA GLU 67 - QB ALA 117 lone 2 60 - 3 - HA GLU 67 - QB ALA 363 lone 1 31 - 4 - 389/2.9=1 HA GLU 67 - QB ALA 63 lone 1 31 - 4 - 389/2.9=1 HA THR 56 - QB ALA 417 lone 1 96 - 1 - HA THR 56 - QB ALA 117 lone 1 96 - 1 - HA3 GLY 39 - QB ALA 417 lone 0 57 - 0 - HA3 GLY 39 - QB ALA 117 lone 0 57 - 0 - HA3 GLY 39 - QB ALA 363 lone 0 30 - 0 - HA3 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 81 100 - 82 - 1.8/527=14, 3.1/887=13...(34) QB GLU 114 - HA LEU 418 OK 15 99 - 16 - 3.9/1857=3, 3858/2.9=3...(6) QB GLU 114 - HA LEU 118 OK 15 99 - 15 - 3.9/1857=3, 3858/3.0=3...(7) HG2 PRO 109 - HA LEU 418 OK 15 92 - 16 - 2.3/3692=3, 3931/4.0=2...(8) HG2 PRO 109 - HA LEU 118 OK 15 92 - 16 - 2.3/3692=3, 3931/3.8=2...(8) QB GLU 85 - HA LEU 418 OK 13 100 - 13 - 3033/4.0=2, 3033/4.0=2...(5) QB GLU 85 - HA LEU 118 OK 13 100 - 13 - 3033/3.8=2, 3033/3.8=2...(5) QB GLN 71 - HA LEU 418 lone 6 83 - 7 - 3.9/1856=1, 3.2/220=1 QB GLU 67 - HA LEU 418 lone 6 100 - 6 - QB GLU 67 - HA LEU 118 lone 6 100 - 6 - QB GLN 71 - HA LEU 118 lone 6 83 - 7 - 3.9/1856=1, 3.2/220=1 HB2 PRO 112 - HA LEU 418 lone 5 76 - 7 - HB2 PRO 112 - HA LEU 118 lone 5 76 - 7 - HB2 GLU 60 - HA LEU 418 lone 5 100 - 5 - 2249/2.9=1 HB2 GLU 60 - HA LEU 118 lone 5 100 - 5 - 2249/3.0=1 QG GLU 90 - HA LEU 418 lone 4 85 - 5 - 4.4/1152=2, 4.4/408=1 QG GLU 90 - HA LEU 118 lone 4 85 - 5 - 4.4/1152=2, 4.4/408=1 QB GLN 59 - HA LEU 418 lone 4 97 - 4 - QB GLN 59 - HA LEU 118 lone 3 97 - 3 - QB GLN 105 - HA LEU 418 lone 3 68 - 4 - QB GLN 105 - HA LEU 118 lone 3 68 - 4 - HB3 GLN 64 - HA LEU 418 lone 2 83 - 2 - HB3 GLN 64 - HA LEU 118 lone 2 83 - 2 - HG3 PRO 40 - HA LEU 418 lone 2 97 - 2 - HG3 PRO 40 - HA LEU 118 lone 2 97 - 2 - HG3 PRO 97 - HA LEU 118 lone 1 81 - 1 - HG3 PRO 97 - HA LEU 418 lone 1 81 - 1 - HG3 PRO 98 - HA LEU 418 lone 1 85 - 1 - HG3 PRO 98 - HA LEU 118 lone 1 85 - 1 - HG3 MET 83 - HA LEU 418 lone 1 60 - 1 - HG3 MET 83 - HA LEU 118 lone 1 60 - 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 81 100 - 81 - 3.1/887=12, 537=10...(34) HG3 ARG 78 - HA LEU 418 lone 9 95 - 9 - 1311/3.6=1, 533/3.0=1 HG3 ARG 78 - HA LEU 118 lone 8 95 - 9 - 1311/3.6=1, 533/3.0=1 QB ALA 42 - HA LEU 118 lone 7 76 - 9 - 3.6/1856=2, 533/3.0=1 QB ALA 42 - HA LEU 418 lone 7 76 - 9 - 3.6/1856=2, 533/3.0=1 QB ALA 102 - HA LEU 418 lone 3 83 - 3 - QB ALA 102 - HA LEU 118 lone 3 83 - 3 - ?HB3 LEU 73 - HA LEU 418 lone 1 68 - 2 - ?HB3 LEU 73 - HA LEU 118 lone 1 68 - 2 - Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.46 A): 2 out of 24 assignments used, quality = 0.93: HG LEU 118 + HA LEU 418 OK 75 100 - 75 - 2.1/887=15, 888=11...(26) * HG LEU 118 + HA LEU 118 OK 74 100 - 74 - 4.3=53, 2.1/887=15...(10) HG LEU 122 - HA LEU 418 OK 24 100 - 24 - 4017/3.0=6, 4004=5...(8) HG LEU 122 - HA LEU 118 OK 23 100 - 23 - 4017/3.0=6, 4004=5...(8) HB3 ARG 103 - HA LEU 418 OK 15 87 - 17 - 3541=2, 1.8/446=2...(7) HB3 ARG 103 - HA LEU 118 OK 14 87 - 16 - 3541=2, 4.3/1857=2...(6) HB3 GLU 113 - HA LEU 118 lone 5 90 - 5 - HB3 GLU 113 - HA LEU 418 lone 5 90 - 5 - HB2 LEU 65 - HA LEU 118 lone 5 96 - 5 - 2365/3.8=1, 2365/3.8=1 HB2 LEU 65 - HA LEU 418 lone 5 96 - 5 - 2365/4.0=1, 2365/4.0=1 HB2 LEU 93 - HA LEU 118 lone 4 100 - 4 - 395/3.8=1 HB2 LEU 93 - HA LEU 418 lone 4 100 - 4 - HB3 PRO 112 - HA LEU 118 lone 4 68 - 6 - HB3 PRO 112 - HA LEU 418 lone 4 68 - 6 - HB3 GLU 81 - HA LEU 418 lone 3 100 - 3 - HB3 GLU 81 - HA LEU 118 lone 3 100 - 3 - HB3 GLN 101 - HA LEU 418 lone 3 90 - 3 - HB3 GLN 101 - HA LEU 118 lone 2 90 - 3 - HB3 GLU 125 - HA LEU 118 lone 2 100 - 1 - HB3 GLU 125 - HA LEU 418 lone 2 100 - 1 - QB ARG 46 - HA LEU 118 lone 1 97 - 1 - QB ARG 46 - HA LEU 418 lone 1 97 - 1 - 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 67 100 - 67 - 3.8=47, 2.1/887=12...(10) QD1 LEU 118 + HA LEU 418 OK 63 100 - 63 - 2.1/887=12, 886=9...(26) QD2 LEU 118 + HA LEU 118 OK 57 89 - 64 - 3.8=47, 2.1/886=9...(10) QD2 LEU 118 + HA LEU 418 OK 56 89 - 63 - 887=16, 2.1/886=8...(26) HB3 LEU 96 - HA LEU 418 lone 4 96 - 4 - 1313/3.6=2 HB3 LEU 96 - HA LEU 118 lone 4 96 - 4 - 1313/3.6=2 QD1 LEU 93 - HA LEU 418 lone 3 100 - 3 - QD1 LEU 93 - HA LEU 118 lone 3 100 - 3 - ?HB3 LEU 73 - HA LEU 418 lone 2 100 - 2 - ?HB3 LEU 73 - HA LEU 118 lone 2 100 - 2 - QG1 VAL 88 - HA LEU 418 lone 1 71 - 2 - QG1 VAL 88 - HA LEU 118 lone 1 71 - 2 - QG1 VAL 77 - HA LEU 418 lone 1 60 - 2 - QG1 VAL 77 - HA LEU 118 lone 1 60 - 2 - 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 418 OK 65 100 - 65 - 887=18, 890/3.0=8...(26) * QD2 LEU 118 + HA LEU 118 OK 65 100 - 65 - 3.8=47, 2.1/886=9...(10) QD1 LEU 118 + HA LEU 118 OK 59 89 - 67 - 3.8=47, 2.1/887=12...(10) QD1 LEU 118 + HA LEU 418 OK 55 89 - 62 - 2.1/887=12, 886=8...(26) HB3 LEU 96 - HA LEU 418 lone 4 100 - 4 - 1313/3.6=2 HB3 LEU 96 - HA LEU 118 lone 4 100 - 4 - 1313/3.6=2 QG1 VAL 88 - HA LEU 418 lone 3 99 - 3 - QG1 VAL 88 - HA LEU 118 lone 3 99 - 3 - QD2 LEU 86 - HA LEU 418 lone 3 71 - 4 - QD2 LEU 86 - HA LEU 118 lone 3 71 - 4 - QG1 VAL 77 - HA LEU 418 lone 2 96 - 2 - QG1 VAL 77 - HA LEU 118 lone 2 96 - 2 - QG2 ILE 100 - HA LEU 418 lone 2 92 - 2 - QG2 ILE 100 - HA LEU 118 lone 2 92 - 2 - QD1 LEU 93 - HA LEU 418 lone 2 83 - 2 - QD1 LEU 93 - HA LEU 118 lone 2 83 - 2 - ?HB3 LEU 73 - HA LEU 418 lone 2 100 - 2 - ?HB3 LEU 73 - HA LEU 118 lone 2 100 - 2 - QG2 VAL 77 - HA LEU 418 lone 1 60 - 2 - QG2 VAL 77 - HA LEU 118 lone 1 60 - 2 - 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 88 100 - 88 - 527/1.8=16, 887/3.1=15...(34) HA ARG 103 - HB2 LEU 418 OK 26 97 - 27 - 3558/1.8=7, 3.6/3907=3...(9) HA ARG 103 - HB2 LEU 118 OK 25 97 - 26 - 3558/1.8=7, 3.6/3907=3...(9) HA3 GLY 39 - HB2 LEU 418 lone 8 85 - 9 - 1510/1.8=2, ~1504=2, ~646=2 HA3 GLY 39 - HB2 LEU 118 lone 8 85 - 9 - 1510/1.8=2, ~1504=2, ~646=1 HA LEU 86 - HB2 LEU 418 lone 6 100 - 6 - HA LEU 86 - HB2 LEU 118 lone 6 100 - 6 - HA GLU 67 - HB2 LEU 418 lone 5 83 - 7 - HA GLU 67 - HB2 LEU 118 lone 5 83 - 6 - HA GLU 76 - HB2 LEU 418 lone 3 100 - 3 - HA GLU 76 - HB2 LEU 118 lone 3 100 - 3 - HA2 GLY 57 - HB2 LEU 418 lone 2 90 - 3 - HA2 GLY 57 - HB2 LEU 118 lone 2 90 - 2 - 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 84 100 - 84 - 538=11, 890/3.1=11...(38) QB ALA 42 - HB2 LEU 418 OK 11 76 - 14 - 3.6/3906=3, 4.6/1628=2...(6) QB ALA 42 - HB2 LEU 118 OK 11 76 - 14 - 3.6/3906=3, 4.6/1628=2...(6) HG3 ARG 78 - HB2 LEU 418 lone 9 95 - 9 - 527/3.0=1, 890/3.1=1 HG3 ARG 78 - HB2 LEU 118 lone 8 95 - 8 - 527/3.0=1 QB ALA 102 - HB2 LEU 418 lone 3 83 - 3 - QB ALA 102 - HB2 LEU 118 lone 3 83 - 3 - ?HB3 LEU 73 - HB2 LEU 418 lone 1 68 - 2 - ?HB3 LEU 73 - HB2 LEU 118 lone 1 68 - 2 - 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=16, 3.0/533=12...(35) HG LEU 122 - HB2 LEU 418 OK 28 100 - 29 - 4017/1.8=11, 4004/3.0=6...(9) HG LEU 122 - HB2 LEU 118 OK 28 100 - 28 - 4017/1.8=10, 4004/3.0=5...(9) HB3 ARG 103 - HB2 LEU 418 OK 20 87 - 23 - ~3558=3, 3.0/531=3...(10) HB3 ARG 103 - HB2 LEU 118 OK 19 87 - 22 - ~3558=3, 3.0/531=2...(9) HB2 LEU 65 - HB2 LEU 418 OK 11 96 - 11 - 2365/3.1=2, 2365/3.1=2, ~2364=1 HB2 LEU 65 - HB2 LEU 118 OK 10 96 - 11 - 2365/3.1=2, 2365/3.1=2, ~2364=1 HB2 LEU 93 - HB2 LEU 418 lone 10 100 - 10 - 395/3.1=2, 3929/3.1=1 HB2 LEU 93 - HB2 LEU 118 lone 10 100 - 10 - 395/3.1=2, 3929/3.1=1 HB3 PRO 112 - HB2 LEU 418 poor 9 68 - 14 - ~3938=1, 3796/3.1=1 HB3 PRO 112 - HB2 LEU 118 poor 9 68 - 14 - 3796/3.1=1, ~3938=1 HB3 GLU 113 - HB2 LEU 418 lone 8 90 - 9 - HB3 GLU 113 - HB2 LEU 118 lone 8 90 - 8 - HB3 GLU 81 - HB2 LEU 418 lone 5 100 - 5 - 4.4/3906=2 HB3 GLU 81 - HB2 LEU 118 lone 5 100 - 5 - 4.4/3906=1 HB3 GLN 101 - HB2 LEU 418 lone 4 90 - 5 - HB3 GLN 101 - HB2 LEU 118 lone 4 90 - 4 - HB3 GLU 125 - HB2 LEU 418 lone 3 100 - 3 - HB3 GLU 125 - HB2 LEU 118 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 81 100 - 81 - 3928/1.8=14, 3931=10...(35) QD2 LEU 118 + HB2 LEU 418 OK 71 89 - 81 - 890/1.8=13, 887/3.0=11...(35) 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 118 lone 5 96 - 5 - 1313/4.6=2 HB3 LEU 96 - HB2 LEU 418 lone 5 96 - 5 - 1313/4.6=2 QG1 VAL 88 - HB2 LEU 418 lone 3 71 - 4 - QG1 VAL 88 - HB2 LEU 118 lone 3 71 - 4 - ?HB3 LEU 73 - HB2 LEU 418 lone 2 100 - 2 - ?HB3 LEU 73 - HB2 LEU 118 lone 2 100 - 2 - QG1 VAL 77 - HB2 LEU 418 lone 1 60 - 2 - QG1 VAL 77 - HB2 LEU 118 lone 1 60 - 2 - 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 82 100 - 82 - 890/1.8=14, 887/3.0=12...(35) QD1 LEU 118 + HB2 LEU 418 OK 71 89 - 80 - 3928/1.8=13, 3.1/533=9...(35) HB3 LEU 96 - HB2 LEU 118 lone 5 100 - 5 - 1313/4.6=2 HB3 LEU 96 - HB2 LEU 418 lone 5 100 - 5 - 1313/4.6=2 QD1 LEU 93 - HB2 LEU 418 lone 5 83 - 6 - QG1 VAL 88 - HB2 LEU 418 lone 5 99 - 5 - QD1 LEU 93 - HB2 LEU 118 lone 5 83 - 5 - QG1 VAL 88 - HB2 LEU 118 lone 5 99 - 5 - QG2 ILE 100 - HB2 LEU 118 lone 2 92 - 3 - QG2 ILE 100 - HB2 LEU 418 lone 2 92 - 3 - QG1 VAL 77 - HB2 LEU 418 lone 2 96 - 2 - QG1 VAL 77 - HB2 LEU 118 lone 2 96 - 2 - QD2 LEU 86 - HB2 LEU 418 lone 2 71 - 3 - QD2 LEU 86 - HB2 LEU 118 lone 2 71 - 3 - ?HB3 LEU 73 - HB2 LEU 418 lone 2 100 - 2 - ?HB3 LEU 73 - HB2 LEU 118 lone 2 100 - 2 - QG2 VAL 77 - HB2 LEU 418 lone 1 60 - 2 - QG2 VAL 77 - HB2 LEU 118 lone 1 60 - 2 - 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 88 100 - 89 - 527=18, 887/3.1=14...(34) HA ARG 103 - HB3 LEU 418 OK 31 97 - 32 - 3558=7, 4.9/3593=4...(9) HA ARG 103 - HB3 LEU 118 OK 31 97 - 32 - 3558=7, 4.9/3593=4...(9) HA3 GLY 39 - HB3 LEU 418 lone 8 85 - 10 - 3.0/646=2, 1.8/1504=1, 1510=1 HA3 GLY 39 - HB3 LEU 118 lone 8 85 - 9 - 3.0/646=2, 1.8/1504=1, 1510=1 HA LEU 86 - HB3 LEU 418 lone 7 100 - 7 - HA LEU 86 - HB3 LEU 118 lone 7 100 - 6 - HA GLU 67 - HB3 LEU 418 lone 5 83 - 5 - HA GLU 67 - HB3 LEU 118 lone 4 83 - 5 - HA GLU 76 - HB3 LEU 418 lone 3 100 - 3 - HA GLU 76 - HB3 LEU 118 lone 3 100 - 3 - HA2 GLY 57 - HB3 LEU 418 lone 2 90 - 3 - HA2 GLY 57 - HB3 LEU 118 lone 2 90 - 2 - HA ARG 103 -?HB3 LEU 373 lone 1 51 - 2 - HA ARG 103 -?HB3 LEU 73 lone 1 51 - 2 - HA3 GLY 39 -?HB3 LEU 373 lone 1 41 - 3 - HA3 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 - HA2 GLY 57 -?HB3 LEU 373 lone 0 44 - 1 - HA LEU 86 -?HB3 LEU 73 lone 0 55 - 1 - HA LEU 86 -?HB3 LEU 373 lone 0 55 - 1 - HA2 GLY 57 -?HB3 LEU 73 lone 0 44 - 1 - HA GLU 76 -?HB3 LEU 73 lone 0 55 - 0 - HA GLU 76 -?HB3 LEU 373 lone 0 55 - 0 - 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 82 100 - 82 - 533=15, 3.1/890=9...(38) HG2 PRO 109 - HB3 LEU 418 OK 23 92 - 26 - ~3940=4, ~3939=3...(15) HG2 PRO 109 - HB3 LEU 118 OK 23 92 - 25 - ~3940=4, ~3939=3...(15) QB GLU 114 - HB3 LEU 418 OK 13 99 - 14 - 3880/3.1=2, 3.9/3909=2...(5) QB GLU 114 - HB3 LEU 118 OK 13 99 - 13 - 3.9/3909=2, 3880/3.1=2...(4) QB GLU 85 - HB3 LEU 418 OK 12 100 - 12 - 3033/3.1=2, 3033/3.1=2 QB GLU 85 - HB3 LEU 118 OK 12 100 - 12 - 3033/3.1=2, 3033/3.1=2 QB GLN 71 - HB3 LEU 418 poor 9 83 - 11 - 3.9/3908=2, ~2618=1...(5) QB GLN 71 - HB3 LEU 118 poor 9 83 - 11 - 3.9/3908=2, ~2618=1...(5) HB2 PRO 112 - HB3 LEU 118 lone 7 76 - 9 - HB2 PRO 112 - HB3 LEU 418 lone 7 76 - 9 - QB GLN 59 - HB3 LEU 418 lone 5 97 - 6 - QB GLU 67 - HB3 LEU 418 lone 4 100 - 4 - QB GLU 67 - HB3 LEU 118 lone 4 100 - 4 - QB GLN 59 - HB3 LEU 118 lone 4 97 - 4 - QB GLN 105 - HB3 LEU 118 lone 4 68 - 6 - 4.5/3593=3 QB GLN 105 - HB3 LEU 418 lone 4 68 - 6 - 4.5/3593=3 HB3 GLN 64 - HB3 LEU 418 lone 3 83 - 4 - HB3 GLN 64 - HB3 LEU 118 lone 3 83 - 4 - HG3 PRO 97 - HB3 LEU 418 lone 3 81 - 3 - HG3 PRO 97 - HB3 LEU 118 lone 3 81 - 3 - HB2 GLU 60 - HB3 LEU 418 lone 2 100 - 2 - HB2 GLU 60 - HB3 LEU 118 lone 2 100 - 2 - QG GLU 90 - HB3 LEU 418 lone 1 85 - 2 - QG GLU 90 - HB3 LEU 118 lone 1 85 - 2 - HG3 PRO 98 - HB3 LEU 418 lone 1 85 - 2 - HG3 PRO 98 - HB3 LEU 118 lone 1 85 - 2 - HG3 PRO 40 - HB3 LEU 418 lone 1 97 - 1 - HG3 PRO 40 - HB3 LEU 118 lone 1 97 - 1 - HB2 LEU 118 -?HB3 LEU 373 lone 1 55 - 2 - HB2 LEU 118 -?HB3 LEU 73 lone 1 55 - 2 - HG3 MET 83 - HB3 LEU 418 lone 0 60 - 1 - QB GLN 105 -?HB3 LEU 373 lone 0 31 - 1 - HG3 MET 83 - HB3 LEU 118 lone 0 60 - 1 - QB GLN 105 -?HB3 LEU 73 lone 0 31 - 1 - HB2 GLU 60 -?HB3 LEU 73 lone 0 54 - 1 - HB2 GLU 60 -?HB3 LEU 373 lone 0 54 - 1 - QB GLN 59 -?HB3 LEU 73 lone 0 50 - 1 - QB GLN 59 -?HB3 LEU 373 lone 0 50 - 1 - HB3 GLN 64 -?HB3 LEU 373 lone 0 39 - 1 - HB3 GLN 64 -?HB3 LEU 73 lone 0 39 - 1 - QB GLU 85 -?HB3 LEU 73 lone 0 55 - 0 - QB GLU 85 -?HB3 LEU 373 lone 0 55 - 0 - QB GLU 67 -?HB3 LEU 373 lone 0 55 - 0 - QB GLU 67 -?HB3 LEU 73 lone 0 55 - 0 - HG3 PRO 98 -?HB3 LEU 373 lone 0 41 - 0 - HG3 PRO 98 -?HB3 LEU 73 lone 0 41 - 0 - QB GLU 114 -?HB3 LEU 73 lone 0 53 - 0 - QB GLU 114 -?HB3 LEU 373 lone 0 53 - 0 - HG2 PRO 109 -?HB3 LEU 73 lone 0 46 - 0 - HG2 PRO 109 -?HB3 LEU 373 lone 0 46 - 0 - HG3 PRO 40 -?HB3 LEU 73 lone 0 51 - 0 - HG3 PRO 40 -?HB3 LEU 373 lone 0 51 - 0 - QB GLN 71 -?HB3 LEU 73 lone 0 39 - 0 - QB GLN 71 -?HB3 LEU 373 lone 0 39 - 0 - HG3 PRO 97 -?HB3 LEU 73 lone 0 38 - 0 - HG3 PRO 97 -?HB3 LEU 373 lone 0 38 - 0 - HB2 PRO 112 -?HB3 LEU 373 lone 0 35 - 0 - HB2 PRO 112 -?HB3 LEU 73 lone 0 35 - 0 - QG GLU 90 -?HB3 LEU 73 lone 0 41 - 0 - QG GLU 90 -?HB3 LEU 373 lone 0 41 - 0 - HG3 MET 83 -?HB3 LEU 73 lone 0 26 - 0 - HG3 MET 83 -?HB3 LEU 373 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 - 91 - 3927=18, 2.1/890=16...(35) HG LEU 122 - HB3 LEU 418 OK 28 100 - 29 - 4017=9, 4004/3.0=5...(10) HG LEU 122 - HB3 LEU 118 OK 28 100 - 28 - 4017=9, 4004/3.0=5...(8) HB3 ARG 103 - HB3 LEU 418 OK 20 87 - 23 - 3.0/3558=4, 4.3/727=3...(9) HB3 ARG 103 - HB3 LEU 118 OK 19 87 - 22 - 3.0/3558=4, 4.3/727=3...(9) HB2 LEU 65 - HB3 LEU 418 poor 10 96 - 10 - 2365/3.1=2, 2365/3.1=2, ~2364=1 HB2 LEU 65 - HB3 LEU 118 poor 10 96 - 10 - 2365/3.1=2, 2365/3.1=2, ~2364=1 HB2 LEU 93 - HB3 LEU 418 lone 10 100 - 9 - 395/3.1=2 HB2 LEU 93 - HB3 LEU 118 lone 9 100 - 9 - 395/3.1=2 HB3 PRO 112 - HB3 LEU 118 poor 9 68 - 13 - 3796/3.1=1 HB3 PRO 112 - HB3 LEU 418 poor 8 68 - 12 - HB3 GLU 113 - HB3 LEU 418 lone 7 90 - 7 - HB3 GLU 113 - HB3 LEU 118 lone 7 90 - 7 - HB3 GLN 101 - HB3 LEU 418 lone 6 90 - 6 - 3.0/4091=1, 3.0/4097=1 HB3 GLN 101 - HB3 LEU 118 lone 5 90 - 6 - 3.0/4091=1 HB3 GLU 81 - HB3 LEU 418 lone 5 100 - 5 - 4.4/3908=1 HB3 GLU 81 - HB3 LEU 118 lone 5 100 - 5 - 4.4/3908=1 HB3 GLU 125 - HB3 LEU 418 lone 3 100 - 3 - HB3 GLU 125 - HB3 LEU 118 lone 3 100 - 3 - QB ARG 46 - HB3 LEU 418 lone 2 97 - 2 - QB ARG 46 - HB3 LEU 118 lone 2 97 - 2 - HB2 ARG 74 - HB3 LEU 418 lone 1 95 - 1 - HB2 ARG 74 - HB3 LEU 118 lone 1 95 - 1 - 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 373 lone 1 44 - 1 - HG LEU 122 -?HB3 LEU 373 lone 1 55 - 1 - HG LEU 122 -?HB3 LEU 73 lone 1 55 - 1 - HB3 GLN 101 -?HB3 LEU 73 lone 1 44 - 1 - HB2 LEU 93 -?HB3 LEU 73 lone 0 54 - 0 - HB2 LEU 93 -?HB3 LEU 373 lone 0 54 - 0 - HB3 GLU 81 -?HB3 LEU 73 lone 0 54 - 0 - HB3 GLU 81 -?HB3 LEU 373 lone 0 54 - 0 - HB3 GLU 125 -?HB3 LEU 73 lone 0 55 - 0 - HB3 GLU 125 -?HB3 LEU 373 lone 0 55 - 0 - HB2 LEU 65 -?HB3 LEU 73 lone 0 49 - 0 - HB2 LEU 65 -?HB3 LEU 373 lone 0 49 - 0 - QB ARG 46 -?HB3 LEU 73 lone 0 51 - 0 - QB ARG 46 -?HB3 LEU 373 lone 0 51 - 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 73 lone 0 44 - 0 - HB3 GLU 113 -?HB3 LEU 373 lone 0 44 - 0 - HB3 PRO 112 -?HB3 LEU 373 lone 0 31 - 0 - HB3 PRO 112 -?HB3 LEU 73 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 80 100 - 80 - 3928=18, 2.1/890=12...(34) QD2 LEU 118 + HB3 LEU 418 OK 70 89 - 79 - 890=16, 2.1/3928=12...(34) QD1 LEU 93 - HB3 LEU 118 lone 5 100 - 5 - QD1 LEU 93 - HB3 LEU 418 lone 5 100 - 5 - HB3 LEU 96 - HB3 LEU 118 lone 5 96 - 5 - 1313/4.6=2 HB3 LEU 96 - HB3 LEU 418 lone 5 96 - 5 - 1313/4.6=1 QG1 VAL 88 - HB3 LEU 418 lone 2 71 - 3 - QG1 VAL 88 - HB3 LEU 118 lone 2 71 - 3 - ?HB3 LEU 73 - HB3 LEU 418 lone 2 100 - 2 - ?HB3 LEU 73 - HB3 LEU 118 lone 2 100 - 2 - QD1 LEU 118 -?HB3 LEU 373 lone 1 55 - 2 - QG1 VAL 77 - HB3 LEU 418 lone 1 60 - 1 - QG1 VAL 77 - HB3 LEU 118 lone 1 60 - 1 - QD1 LEU 118 -?HB3 LEU 73 lone 1 55 - 1 - QD2 LEU 118 -?HB3 LEU 373 lone 1 43 - 2 - QD2 LEU 118 -?HB3 LEU 73 lone 1 43 - 1 - QD1 LEU 93 -?HB3 LEU 373 lone 0 55 - 0 - QD1 LEU 93 -?HB3 LEU 73 lone 0 55 - 0 - HB3 LEU 96 -?HB3 LEU 73 lone 0 49 - 0 - HB3 LEU 96 -?HB3 LEU 373 lone 0 49 - 0 - QG1 VAL 88 -?HB3 LEU 73 lone 0 32 - 0 - QG1 VAL 88 -?HB3 LEU 373 lone 0 32 - 0 - QG1 VAL 77 -?HB3 LEU 73 lone 0 26 - 0 - QG1 VAL 77 -?HB3 LEU 373 lone 0 26 - 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...(34) QD1 LEU 118 + HB3 LEU 418 OK 70 89 - 79 - 3928=16, 2.1/890=12...(34) HB3 LEU 96 - HB3 LEU 118 lone 5 100 - 5 - 1313/4.6=1 HB3 LEU 96 - HB3 LEU 418 lone 5 100 - 5 - 1313/4.6=1 QD1 LEU 93 - HB3 LEU 118 lone 4 83 - 5 - QD1 LEU 93 - HB3 LEU 418 lone 4 83 - 5 - QG1 VAL 88 - HB3 LEU 418 lone 4 99 - 4 - QG1 VAL 88 - HB3 LEU 118 lone 4 99 - 4 - QG2 ILE 100 - HB3 LEU 118 lone 3 92 - 3 - QG2 ILE 100 - HB3 LEU 418 lone 3 92 - 3 - QD2 LEU 86 - HB3 LEU 418 lone 2 71 - 3 - QD2 LEU 86 - HB3 LEU 118 lone 2 71 - 3 - QG1 VAL 77 - HB3 LEU 418 lone 2 96 - 2 - ?HB3 LEU 73 - HB3 LEU 418 lone 2 100 - 2 - QG1 VAL 77 - HB3 LEU 118 lone 2 96 - 2 - ?HB3 LEU 73 - HB3 LEU 118 lone 2 100 - 2 - QD2 LEU 118 -?HB3 LEU 373 lone 1 55 - 2 - QG2 VAL 77 - HB3 LEU 418 lone 1 60 - 1 - QG2 VAL 77 - HB3 LEU 118 lone 1 60 - 1 - QD2 LEU 118 -?HB3 LEU 73 lone 1 55 - 1 - QD1 LEU 118 -?HB3 LEU 373 lone 1 43 - 2 - QD1 LEU 118 -?HB3 LEU 73 lone 1 43 - 1 - HB3 LEU 96 -?HB3 LEU 373 lone 0 54 - 0 - HB3 LEU 96 -?HB3 LEU 73 lone 0 54 - 0 - QG2 ILE 100 -?HB3 LEU 73 lone 0 46 - 0 - QG2 ILE 100 -?HB3 LEU 373 lone 0 46 - 0 - QG1 VAL 88 -?HB3 LEU 73 lone 0 52 - 0 - QG1 VAL 88 -?HB3 LEU 373 lone 0 52 - 0 - QG1 VAL 77 -?HB3 LEU 73 lone 0 49 - 0 - QG1 VAL 77 -?HB3 LEU 373 lone 0 49 - 0 - QD1 LEU 93 -?HB3 LEU 373 lone 0 39 - 0 - QD1 LEU 93 -?HB3 LEU 73 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 73 lone 0 26 - 0 - QG2 VAL 77 -?HB3 LEU 373 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...(24) HG2 PRO 58 - HA VAL 419 OK 40 98 - 41 - ~2133=5, ~2139=5...(18) HG2 PRO 58 - HA VAL 119 OK 39 98 - 40 - ~2133=5, ~2139=5...(18) HB2 PRO 38 - HA VAL 419 OK 31 100 - 31 - ~3962=8, 1518/3.2=6...(13) HB2 PRO 38 - HA VAL 119 OK 30 100 - 30 - ~3962=8, 1518/3.2=6...(13) HG2 PRO 97 - HA VAL 419 poor 10 93 - 10 - ~1758=2, 3411/3948=1...(5) HG2 PRO 97 - HA VAL 119 poor 10 93 - 10 - ~1758=2, 3411/3948=1...(5) HG3 GLU 67 - HA VAL 419 lone 8 90 - 9 - 2451/3.2=2, ~2457=1 HG3 GLU 67 - HA VAL 119 lone 8 90 - 9 - 2451/3.2=2, ~2457=1 HB2 LEU 89 - HA VAL 419 lone 7 100 - 7 - HB2 LEU 89 - HA VAL 119 lone 7 100 - 7 - QG GLU 54 - HA VAL 419 lone 5 99 - 5 - QG GLU 54 - HA VAL 119 lone 5 99 - 5 - HG2 PRO 40 - HA VAL 419 lone 4 100 - 4 - HG2 PRO 40 - HA VAL 119 lone 4 100 - 4 - HG3 GLU 114 - HA VAL 419 lone 4 100 - 4 - HG3 GLU 114 - HA VAL 119 lone 4 100 - 4 - HB2 GLN 64 - HA VAL 419 lone 3 95 - 4 - HB2 GLN 64 - HA VAL 119 lone 3 95 - 3 - HG3 GLU 85 - HA VAL 419 lone 3 97 - 3 - QB GLN 107 - HA VAL 419 lone 2 60 - 4 - ~1308=3 HG3 GLU 85 - HA VAL 119 lone 2 97 - 2 - HG3 GLU 76 - HA VAL 419 lone 1 93 - 1 - HG3 GLU 76 - HA VAL 119 lone 1 93 - 1 - QB GLN 107 - HA VAL 119 lone 1 60 - 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 79 100 - 79 - 3958=22, 2.1/546=13...(27) 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 78 100 - 78 - 1757=19, 2.1/3958=15...(26) HG LEU 65 - HA VAL 419 lone 4 99 - 4 - HG LEU 65 - HA VAL 119 lone 4 99 - 4 - QD2 LEU 68 - HA VAL 119 lone 2 92 - 3 - QD2 LEU 68 - HA VAL 419 lone 2 92 - 3 - ?HB3 LEU 73 - HA VAL 419 lone 2 100 - 2 - ?HB3 LEU 73 - HA VAL 119 lone 2 100 - 2 - QD2 LEU 87 - HA VAL 419 lone 1 89 - 1 - QD2 LEU 87 - HA VAL 119 lone 1 89 - 1 - 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 91 100 - 91 - 3958/2.1=20, 546/2.1=18...(26) 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=12...(18) QG2 VAL 88 - HB VAL 419 lone 5 87 - 6 - QG2 VAL 88 - HB VAL 119 lone 5 87 - 6 - ?HB3 LEU 73 - HB VAL 419 lone 4 99 - 3 - ?HB3 LEU 73 - HB VAL 119 lone 3 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 - 70 - 2.1/549=12, 1757/3.0=11...(18) HG LEU 65 - HB VAL 419 lone 8 99 - 7 - 3.7/3960=1 HG LEU 65 - HB VAL 119 lone 7 99 - 7 - 3.7/3960=1 QD2 LEU 68 - HB VAL 419 lone 4 92 - 4 - QD2 LEU 68 - HB VAL 119 lone 4 92 - 4 - ?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 66 100 - 67 - 554=19, 1.8/557=14...(15) QB TYR 52 - HA ASP 420 lone 3 83 - 3 - QB TYR 52 - HA ASP 120 lone 3 83 - 3 - HB2 ASP 37 - HA ASP 420 lone 1 96 - 1 - HB2 ASP 37 - HA ASP 120 lone 1 96 - 1 - 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 73 100 - 74 - 557=20, 1.8/554=16...(15) QB PRO 40 - HA ASP 420 lone 5 89 - 5 - 1568/3.6=2 QB PRO 40 - HA ASP 120 lone 4 89 - 5 - 1316/3.6=2 HA ARG 44 - HA ASP 120 lone 2 93 - 2 - HA ARG 44 - HA ASP 420 lone 2 93 - 2 - HG2 GLN 64 - HA ASP 120 lone 2 99 - 2 - HG2 GLN 64 - HA ASP 420 lone 2 99 - 2 - HG2 GLN 71 - HA ASP 420 lone 1 95 - 1 - HG2 GLN 71 - HA ASP 120 lone 1 95 - 1 - 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 66 100 - 67 - 552=19, 557/1.8=14...(15) HA GLU 125 - HB2 ASP 420 lone 0 68 - 0 - HA GLU 125 - HB2 ASP 120 lone 0 68 - 0 - 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 41 100 - 41 - 558=14, 3.0/554=5...(12) QB PRO 40 - HB2 ASP 420 lone 2 89 - 2 - QB PRO 40 - HB2 ASP 120 lone 2 89 - 2 - HA ARG 44 - HB2 ASP 120 lone 1 93 - 1 - HA ARG 44 - HB2 ASP 420 lone 1 93 - 1 - HG2 GLN 64 - HB2 ASP 420 lone 1 99 - 1 - HG2 GLN 64 - HB2 ASP 120 lone 1 99 - 1 - HG2 GLN 71 - HB2 ASP 420 lone 1 95 - 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 65 100 - 65 - 553=14, 554/1.8=14...(15) HA GLU 125 - HB3 ASP 420 lone 0 68 - 0 - HA GLU 125 - HB3 ASP 120 lone 0 68 - 0 - 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...(12) QB TYR 52 - HB3 ASP 420 lone 1 83 - 1 - QB TYR 52 - HB3 ASP 120 lone 1 83 - 1 - 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 75 100 - 75 - 1.8/4001=11, 1326/2.9=9...(37) HG2 ARG 123 - HA LEU 422 OK 10 68 - 16 - 3565/3.6=4, 4.9/3985=3...(6) HG2 ARG 123 - HA LEU 122 OK 10 68 - 15 - 4.9/3985=7, 2.5/1222=3...(5) QB ARG 66 - HA LEU 422 lone 8 95 - 8 - 3999/3.0=1, 2.1/4001=1 QB ARG 66 - HA LEU 122 lone 8 95 - 8 - 3999/3.0=1, 2.1/4001=1 HG2 ARG 103 - HA LEU 422 lone 6 92 - 6 - HG2 ARG 103 - HA LEU 122 lone 5 92 - 6 - HG LEU 96 - HA LEU 422 lone 3 68 - 4 - HG LEU 96 - HA LEU 122 lone 3 68 - 4 - HG2 GLN 91 - HA LEU 422 lone 1 97 - 1 - HG2 GLN 91 - HA LEU 122 lone 1 97 - 1 - HG3 PRO 112 - HA LEU 422 lone 1 68 - 1 - HG3 PRO 112 - HA LEU 122 lone 1 68 - 1 - HG LEU 84 - HA LEU 422 lone 1 60 - 1 - 2.1/8317=1 HG LEU 84 - HA LEU 122 lone 1 60 - 1 - 2.1/8317=1 HB2 LYS 80 - HA LEU 422 lone 0 71 - 1 - HB2 LYS 80 - HA LEU 122 lone 0 71 - 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 74 100 - 74 - 4.3=42, 2.1/934=11...(19) HG LEU 122 + HA LEU 422 OK 73 100 - 73 - 2.1/934=10, 1324/2.9=8...(29) HG LEU 118 - HA LEU 422 OK 19 100 - 19 - 3911/2.9=6, 3910=6...(6) HG LEU 118 - HA LEU 122 OK 19 100 - 19 - 3911/3.0=6, 3910=6...(5) HB3 ARG 103 - HA LEU 422 lone 7 87 - 8 - 3556/3.9=1, 568/3.0=1 HB3 ARG 103 - HA LEU 122 lone 6 87 - 7 - 568/3.0=1, 3556/3.9=1 HB2 ARG 74 - HA LEU 422 lone 6 95 - 6 - HB2 ARG 74 - HA LEU 122 lone 6 95 - 6 - HB2 LEU 65 - HA LEU 422 lone 5 96 - 5 - HB2 LEU 65 - HA LEU 122 lone 5 96 - 5 - QB ARG 46 - HA LEU 422 lone 4 97 - 4 - QB ARG 46 - HA LEU 122 lone 3 97 - 4 - HB3 GLN 101 - HA LEU 422 lone 3 90 - 4 - HB3 GLN 101 - HA LEU 122 lone 3 90 - 3 - HB3 GLU 113 - HA LEU 422 lone 2 90 - 2 - HB3 GLU 113 - HA LEU 122 lone 2 90 - 2 - HB3 PRO 112 - HA LEU 422 lone 2 68 - 2 - HB2 LEU 93 - HA LEU 122 lone 2 100 - 2 - HB2 LEU 93 - HA LEU 422 lone 2 100 - 2 - HB3 PRO 112 - HA LEU 122 lone 2 68 - 2 - HB3 GLU 125 - HA LEU 422 lone 1 100 - 1 - HB3 GLU 125 - HA LEU 122 lone 1 100 - 1 - 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 - 73 - 3.9=39, 4014/3.0=11...(19) QD2 LEU 122 + HA LEU 122 OK 69 100 - 69 - 3.9=39, 4012/3.0=9...(18) QD1 LEU 122 + HA LEU 422 OK 67 100 - 67 - 4014/3.0=9, 2.1/934=9...(30) QD2 LEU 122 + HA LEU 422 OK 66 100 - 67 - 934=14, 2.1/563=8...(29) QD1 ILE 100 - HA LEU 422 OK 11 97 - 11 - 2.1/4001=2, 3484=2, 2722/3.0=1 QD1 ILE 100 - HA LEU 122 OK 10 97 - 11 - 3484=2, 2.1/4001=2, 2722/3.0=1 QQG VAL 104 - HA LEU 422 lone 6 100 - 6 - 3585/2.9=3 QQG VAL 104 - HA LEU 122 lone 5 100 - 5 - 3585/3.0=2 QG2 VAL 77 - HA LEU 422 lone 2 89 - 2 - QG2 VAL 77 - HA LEU 122 lone 2 89 - 2 - QD2 LEU 86 - HA LEU 422 lone 1 81 - 2 - QD2 LEU 86 - HA LEU 122 lone 1 81 - 2 - ?HB3 LEU 73 - HA LEU 422 lone 1 100 - 1 - ?HB3 LEU 73 - HA LEU 122 lone 1 100 - 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 - 73 - 3.9=39, 4014/3.0=11...(19) * QD2 LEU 122 + HA LEU 122 OK 69 100 - 69 - 3.9=39, 4012/3.0=9...(18) QD1 LEU 122 + HA LEU 422 OK 67 100 - 67 - 4014/3.0=9, 2.1/934=9...(30) QD2 LEU 122 + HA LEU 422 OK 66 100 - 67 - 934=14, 2.1/563=8...(29) QD1 ILE 100 - HA LEU 422 OK 11 96 - 11 - 2.1/4001=2, 3484=2, 2722/3.0=1 QD1 ILE 100 - HA LEU 122 OK 10 96 - 11 - 2.1/4001=2, 3484=2, 2722/3.0=1 QQG VAL 104 - HA LEU 422 lone 6 100 - 6 - 3585/2.9=3 QQG VAL 104 - HA LEU 122 lone 5 100 - 5 - 3585/3.0=2 QG2 VAL 77 - HA LEU 422 lone 2 87 - 2 - QG2 VAL 77 - HA LEU 122 lone 2 87 - 2 - QD2 LEU 86 - HA LEU 422 lone 1 78 - 2 - QD2 LEU 86 - HA LEU 122 lone 1 78 - 2 - ?HB3 LEU 73 - HA LEU 422 lone 1 100 - 1 - ?HB3 LEU 73 - HA LEU 122 lone 1 100 - 1 - Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 2 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=16, 4001/1.8=14...(37) HA ARG 123 - HB2 LEU 122 OK 39 90 - 44 - 3.0/1884=9, ~3985=7...(16) HA ARG 123 - HB2 LEU 422 OK 36 90 - 40 - 3.0/1884=6, 4046/4.4=5...(16) HA ARG 108 - HB2 LEU 422 OK 11 100 - 11 - 893/1.8=1, 933/3.1=1...(4) HA ARG 108 - HB2 LEU 122 OK 11 100 - 11 - 893/1.8=1, 933/3.1=1...(4) HA ALA 61 - HB2 LEU 422 lone 6 99 - 6 - HA ALA 61 - HB2 LEU 122 lone 5 99 - 5 - HB THR 56 - HB2 LEU 422 lone 5 83 - 6 - 3.0/2110=2 HB THR 56 - HB2 LEU 122 lone 5 83 - 6 - 3.0/2110=2 HB2 SER 111 - HB2 LEU 422 lone 4 100 - 4 - HB2 SER 111 - HB2 LEU 122 lone 4 100 - 4 - HA GLN 107 - HB2 LEU 422 lone 3 89 - 3 - HA GLN 107 - HB2 LEU 122 lone 3 89 - 3 - HA3 GLY 110 - HB2 LEU 422 lone 0 57 - 1 - HA3 GLY 110 - HB2 LEU 122 lone 0 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 82 100 - 82 - 2.1/4014=13, 2.1/4012=12...(34) HG LEU 118 - HB2 LEU 422 OK 26 100 - 26 - 3911/3.7=6, 3910/3.0=6...(8) HG LEU 118 - HB2 LEU 122 OK 25 100 - 26 - 3911/4.0=6, 3910/3.0=5...(8) HB3 ARG 103 - HB2 LEU 422 OK 16 87 - 18 - 1.8/448=2, ~4007=2...(6) HB3 ARG 103 - HB2 LEU 122 OK 15 87 - 17 - 1.8/448=2, ~4007=2...(6) HB2 LEU 65 - HB2 LEU 422 lone 8 96 - 9 - HB2 LEU 65 - HB2 LEU 122 lone 8 96 - 9 - HB2 ARG 74 - HB2 LEU 422 lone 8 95 - 8 - 2664/1.8=1 HB2 ARG 74 - HB2 LEU 122 lone 7 95 - 8 - 2664/1.8=1 QB ARG 46 - HB2 LEU 422 lone 7 97 - 7 - 4.0/3986=1 QB ARG 46 - HB2 LEU 122 lone 7 97 - 7 - 4.0/3986=1 HB3 GLN 101 - HB2 LEU 422 lone 5 90 - 5 - HB3 GLN 101 - HB2 LEU 122 lone 4 90 - 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 GLU 125 - HB2 LEU 422 lone 2 100 - 2 - HB3 PRO 112 - HB2 LEU 422 lone 2 68 - 2 - HB3 GLU 125 - HB2 LEU 122 lone 2 100 - 2 - HB3 PRO 112 - HB2 LEU 122 lone 2 68 - 2 - 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 100 100 - 100 - 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 - 3.1=100 QD1 LEU 122 + HB2 LEU 422 OK 78 100 - 78 - 4014=15, 4013/1.8=12...(34) QD2 LEU 122 + HB2 LEU 422 OK 78 100 - 78 - 4012=15, 2.1/4014=12...(33) QD1 ILE 100 - HB2 LEU 422 OK 15 97 - 16 - 2722/1.8=2, 2.1/3998=2...(4) QD1 ILE 100 - HB2 LEU 122 OK 15 97 - 15 - 2722/1.8=2, 2.1/3998=2...(4) QQG VAL 104 - HB2 LEU 422 lone 8 100 - 8 - 3585/3.7=3 QQG VAL 104 - HB2 LEU 122 lone 7 100 - 7 - 3585/4.0=3 QG2 VAL 77 - HB2 LEU 422 lone 2 89 - 2 - QG2 VAL 77 - HB2 LEU 122 lone 2 89 - 2 - QD2 LEU 86 - HB2 LEU 422 lone 2 81 - 2 - QD2 LEU 86 - HB2 LEU 122 lone 2 81 - 2 - ?HB3 LEU 73 - HB2 LEU 422 lone 1 100 - 1 - ?HB3 LEU 73 - HB2 LEU 122 lone 1 100 - 1 - Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 4 out of 14 assignments used, quality = 1.00: * QD2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 - 3.1=100 QD1 LEU 122 + HB2 LEU 122 OK 100 100 - 100 - 3.1=100 QD1 LEU 122 + HB2 LEU 422 OK 78 100 - 78 - 4014=15, 4013/1.8=12...(34) QD2 LEU 122 + HB2 LEU 422 OK 78 100 - 78 - 4012=15, 2.1/4014=12...(33) QD1 ILE 100 - HB2 LEU 422 OK 15 96 - 16 - 2722/1.8=2, 2.1/3998=2...(4) QD1 ILE 100 - HB2 LEU 122 OK 15 96 - 15 - 2722/1.8=2, 2.1/3998=2...(4) QQG VAL 104 - HB2 LEU 422 lone 8 100 - 8 - 3585/3.7=3 QQG VAL 104 - HB2 LEU 122 lone 7 100 - 7 - 3585/4.0=3 QG2 VAL 77 - HB2 LEU 422 lone 2 87 - 2 - QG2 VAL 77 - HB2 LEU 122 lone 2 87 - 2 - QD2 LEU 86 - HB2 LEU 422 lone 2 78 - 2 - QD2 LEU 86 - HB2 LEU 122 lone 2 78 - 2 - ?HB3 LEU 73 - HB2 LEU 422 lone 1 100 - 1 - ?HB3 LEU 73 - HB2 LEU 122 lone 1 100 - 1 - 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 70 100 - 71 - 575=14, 1.8/1242=11...(27) HB2 ARG 74 - HA ARG 424 lone 6 73 - 9 - 1.8/1238=1, 1337/3.0=1 HB2 ARG 74 - HA ARG 124 lone 6 73 - 8 - 1.8/1238=1, 1337/3.0=1 HB3 PRO 112 - HA ARG 424 lone 2 97 - 2 - HB3 PRO 112 - HA ARG 124 lone 2 97 - 2 - HB3 ARG 103 - HA ARG 424 lone 2 85 - 2 - HB3 ARG 103 - HA ARG 124 lone 2 85 - 2 - HB3 PRO 109 - HA ARG 424 lone 1 97 - 1 - HB3 PRO 109 - HA ARG 124 lone 1 97 - 1 - QB ALA 61 - HA ARG 424 lone 1 100 - 1 - HG LEU 96 - HA ARG 424 lone 1 76 - 1 - HG LEU 96 - HA ARG 124 lone 1 76 - 1 - QB ALA 61 - HA ARG 124 lone 1 100 - 1 - HB3 GLU 113 - HA ARG 424 lone 0 81 - 1 - HB3 GLU 113 - HA ARG 124 lone 0 81 - 1 - QB ARG 46 - HA ARG 424 lone 0 65 - 1 - QB ARG 46 - HA ARG 124 lone 0 65 - 1 - HB2 LYS 80 - HA ARG 424 lone 0 73 - 0 - HB2 LYS 80 - HA ARG 124 lone 0 73 - 0 - 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 98 100 - 98 - 3.4=96, 4.3/605=12...(11) QG ARG 124 + HA ARG 424 OK 77 100 - 77 - 1244=13, 4055/3.0=11...(29) HB3 MET 83 - HA ARG 424 lone 9 90 - 10 - 4.1/1643=5, 1335/3.6=2 HB3 MET 83 - HA ARG 124 lone 9 90 - 10 - 4.1/1643=5, 1335/3.6=2 HB2 ARG 78 - HA ARG 424 poor 8 76 - 10 - 4.1/299=7 HB2 ARG 78 - HA ARG 124 lone 8 76 - 10 - 4.1/299=7 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 - 4.3=100 QD ARG 124 + HA ARG 424 OK 84 100 - 84 - 1247=20, 2.1/1244=18...(16) HA LEU 73 - HA ARG 424 lone 8 93 - 9 - 3.0/4056=1, 1854/3.0=1 HA LEU 73 - HA ARG 124 lone 8 93 - 9 - 3.0/4056=1, 1854/3.0=1 QD ARG 74 - HA ARG 424 poor 8 68 - 12 - ~1337=2, 3.2/1238=2...(4) QD ARG 74 - HA ARG 124 poor 8 68 - 11 - ~1337=2, 3.2/1238=2...(4) HD3 PRO 97 - HA ARG 424 lone 3 92 - 3 - HD3 PRO 97 - HA ARG 124 lone 3 92 - 3 - QD ARG 103 - HA ARG 424 lone 3 76 - 3 - QD ARG 103 - HA ARG 124 lone 2 76 - 3 - 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 79 100 - 79 - 572=18, 1242/1.8=13...(27) HA PRO 75 - HB2 ARG 424 OK 12 89 - 13 - 2693/1.8=3, 2692=2...(6) HA PRO 75 - HB2 ARG 124 OK 12 89 - 13 - 2693/1.8=3, 2692=2...(5) HA ARG 124 - HB3 ARG 403 lone 1 46 - 3 - HA ARG 124 - HB3 ARG 103 lone 1 46 - 2 - HA PRO 75 - HB3 ARG 403 lone 0 36 - 1 - HA PRO 75 - HB3 ARG 103 lone 0 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 60 100 - 61 - 4055=14, 2.1/4051=10...(24) HB3 MET 83 - HB2 ARG 124 lone 3 90 - 4 - HB3 MET 83 - HB2 ARG 424 lone 3 90 - 3 - HB2 ARG 78 - HB2 ARG 424 lone 2 76 - 2 - HB2 ARG 78 - HB2 ARG 124 lone 2 76 - 2 - QB GLN 91 - HB2 ARG 424 lone 1 100 - 1 - QB GLN 91 - HB2 ARG 124 lone 1 100 - 1 - HB3 LEU 87 - HB2 ARG 424 lone 1 97 - 1 - HB3 LEU 87 - HB2 ARG 124 lone 1 97 - 1 - QG ARG 124 - HB3 ARG 403 lone 1 46 - 1 - QG ARG 124 - HB3 ARG 103 lone 0 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 403 lone 0 42 - 1 - HB3 LEU 87 - HB3 ARG 103 lone 0 42 - 1 - ?HB3 LEU 73 - HB2 ARG 424 lone 0 37 - 0 - ?HB3 LEU 73 - HB2 ARG 124 lone 0 37 - 0 - HB3 MET 83 - HB3 ARG 403 lone 0 37 - 0 - HB3 MET 83 - HB3 ARG 103 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 - 3.1=100 QD ARG 124 + HB2 ARG 424 OK 79 100 - 79 - 4051=18, 2.1/4055=17...(20) QD ARG 103 - HB3 ARG 103 OK 29 29 - 100 - 3.4=100 QD ARG 103 - HB3 ARG 403 poor 10 29 - 35 - 3552/3.0=4, 449/1.8=4...(16) QD ARG 74 - HB2 ARG 424 lone 5 68 - 7 - HA LEU 73 - HB2 ARG 424 lone 5 93 - 5 - 4050/1.8=1 QD ARG 74 - HB2 ARG 124 lone 5 68 - 7 - HA LEU 73 - HB2 ARG 124 lone 5 93 - 5 - HD3 PRO 97 - HB2 ARG 424 lone 4 92 - 4 - HD3 PRO 97 - HB2 ARG 124 lone 4 92 - 4 - HA LEU 73 - HB3 ARG 403 lone 4 39 - 9 - 449/1.8=1, ~3569=1 HA LEU 73 - HB3 ARG 103 lone 3 39 - 9 - 449/1.8=1, 729/4.3=1 HD2 ARG 70 - HB3 ARG 403 lone 3 44 - 8 - 2576/1.8=1 HD2 ARG 70 - HB3 ARG 103 lone 3 44 - 7 - HD3 PRO 97 - HB3 ARG 403 lone 2 38 - 7 - 729/4.7=1 HD3 PRO 97 - HB3 ARG 103 lone 2 38 - 6 - 729/4.3=1 QD ARG 103 - HB2 ARG 424 lone 1 76 - 2 - QD ARG 103 - HB2 ARG 124 lone 1 76 - 2 - HD2 ARG 70 - HB2 ARG 124 lone 1 99 - 1 - HD2 ARG 70 - HB2 ARG 424 lone 1 99 - 1 - QD ARG 124 - HB3 ARG 403 lone 1 46 - 2 - QD ARG 124 - HB3 ARG 103 lone 1 46 - 2 - QD ARG 74 - HB3 ARG 403 lone 0 25 - 1 - QD ARG 74 - HB3 ARG 103 lone 0 25 - 1 - 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 52 100 - 53 - 1.8/1058=9, 583=8...(24) HB VAL 88 - HA PRO 426 OK 19 97 - 20 - 583=3, 1061/2.3=2...(9) HB VAL 88 - HA PRO 126 OK 19 97 - 19 - 583=3, 1061/2.3=2...(9) QG GLU 125 - HA PRO 426 OK 17 99 - 18 - 1462/4.8=4, 4.5/4079=3...(7) QG GLU 125 - HA PRO 126 OK 10 99 - 10 - 4068/3.5=2, 1061/2.3=2...(6) HG2 GLU 41 - HA PRO 426 lone 6 100 - 7 - 3.0/1059=1 HG2 GLU 41 - HA PRO 126 lone 6 100 - 6 - 3.0/1059=1 QB GLN 107 - HA PRO 126 lone 2 95 - 2 - QB GLN 107 - HA PRO 426 lone 2 95 - 2 - HG2 PRO 97 - HA PRO 426 lone 2 63 - 3 - HG2 PRO 97 - HA PRO 126 lone 2 63 - 3 - HB2 LEU 87 - HA PRO 426 lone 1 92 - 1 - HB2 LEU 87 - HA PRO 126 lone 1 92 - 1 - HG3 GLU 76 - HA PRO 426 lone 1 63 - 1 - QG GLU 99 - HA PRO 426 lone 1 68 - 1 - HG3 GLU 76 - HA PRO 126 lone 1 63 - 1 - QG GLU 99 - HA PRO 126 lone 1 68 - 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 57 100 - 58 - 3.0/1058=10, 4080=10...(15) HD3 PRO 58 - HA PRO 426 OK 18 99 - 18 - 2151=4, 1.8/2148=3...(8) HD3 PRO 58 - HA PRO 126 OK 18 99 - 18 - 2151=4, 1.8/2148=3...(7) HA VAL 104 - HA PRO 126 lone 7 71 - 9 - 3587/2.3=3, ~3152=1 HA VAL 104 - HA PRO 426 lone 6 71 - 9 - 3587/2.3=3, ~3152=1 HD2 PRO 97 - HA PRO 426 lone 4 100 - 4 - HD2 PRO 97 - HA PRO 126 lone 4 100 - 4 - HD3 PRO 98 - HA PRO 426 lone 3 95 - 3 - HD3 PRO 98 - HA PRO 126 lone 3 95 - 3 - HD3 PRO 112 - HA PRO 426 lone 3 90 - 4 - HD3 PRO 112 - HA PRO 126 lone 3 90 - 4 - HA GLU 81 - HA PRO 126 lone 3 97 - 3 - HA GLU 81 - HA PRO 426 lone 3 97 - 3 - HA ARG 48 - HA PRO 426 lone 3 96 - 3 - 2001/3.6=1 HA ARG 48 - HA PRO 126 lone 3 96 - 3 - 2001/3.6=1 HA2 GLY 110 - HA PRO 426 lone 2 100 - 2 - HA2 GLY 110 - HA PRO 126 lone 2 100 - 2 - HA GLU 54 - HA PRO 426 lone 1 98 - 1 - HA GLU 54 - HA PRO 126 lone 1 98 - 1 - HA GLU 113 - HA PRO 426 lone 1 73 - 2 - HA GLU 113 - HA PRO 126 lone 1 73 - 2 - HA ARG 66 - HA PRO 426 lone 1 78 - 1 - HA ARG 66 - HA PRO 126 lone 1 78 - 1 - HD2 PRO 40 - HA PRO 426 lone 1 76 - 1 - HD2 PRO 40 - HA PRO 126 lone 1 76 - 1 - QA GLY 128 - HA PRO 426 lone 1 90 - 1 - QA GLY 128 - HA PRO 126 lone 1 90 - 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=11, 1058/1.8=10...(24) HA PRO 126 - HB VAL 388 OK 21 94 - 22 - 580=4, 2.3/1061=2...(11) HA PRO 126 - HB VAL 88 OK 21 94 - 22 - 580=4, 2.3/1061=2...(11) HA GLU 41 - HB2 PRO 426 OK 10 60 - 18 - 3.0/26=2, 3.0/734=2...(7) HA GLU 41 - HB2 PRO 126 OK 10 60 - 17 - 3.0/26=2, 3.0/3152=2...(7) HA3 GLY 57 - HB2 PRO 426 lone 6 93 - 6 - HA3 GLY 57 - HB2 PRO 126 lone 6 93 - 6 - HA VAL 77 - HB VAL 388 lone 6 86 - 7 - HA VAL 77 - HB VAL 88 lone 6 86 - 6 - HA VAL 77 - HB2 PRO 426 lone 5 96 - 6 - HA VAL 77 - HB2 PRO 126 lone 5 96 - 5 - HA SER 79 - HB2 PRO 426 lone 4 99 - 4 - HA SER 79 - HB2 PRO 126 lone 4 99 - 4 - HA SER 79 - HB VAL 388 lone 4 90 - 4 - HA SER 79 - HB VAL 88 lone 4 90 - 4 - HB2 SER 79 - HB2 PRO 426 lone 3 99 - 3 - HA PRO 109 - HB VAL 388 lone 3 61 - 5 - HB2 SER 79 - HB2 PRO 126 lone 3 99 - 3 - HA PRO 109 - HB VAL 88 lone 3 61 - 5 - HA PRO 109 - HB2 PRO 426 lone 3 71 - 3 - HA PRO 109 - HB2 PRO 126 lone 2 71 - 3 - HA PHE 47 - HB VAL 388 lone 2 90 - 3 - 8194/2.1=1 HA PHE 47 - HB VAL 88 lone 2 90 - 3 - 8194/2.1=1 HA PHE 47 - HB2 PRO 426 lone 2 99 - 2 - HA PHE 47 - HB2 PRO 126 lone 2 99 - 2 - HB2 SER 79 - HB VAL 388 lone 1 90 - 2 - HB2 SER 79 - HB VAL 88 lone 1 90 - 2 - HA3 GLY 57 - HB VAL 388 lone 1 84 - 1 - HA3 GLY 57 - HB VAL 88 lone 1 84 - 1 - HA GLU 41 - HB VAL 388 lone 1 51 - 2 - HA GLU 41 - HB VAL 88 lone 1 51 - 2 - 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...(17) HB2 GLU 125 - HB2 PRO 126 OK 13 98 - 13 - 4070=3, ~4082=2...(6) HB2 GLU 125 - HB2 PRO 426 OK 11 98 - 11 - 4070=2, 1.8/4069=1 HB2 PRO 112 - HB VAL 88 poor 9 49 - 19 - ~3149=4, ~3778=3...(7) QG PRO 126 - HB VAL 388 lone 9 94 - 10 - 2.2/1061=1 HB2 PRO 112 - HB VAL 388 poor 9 49 - 18 - ~3149=4, ~3778=3...(7) QG PRO 126 - HB VAL 88 lone 9 94 - 9 - 2.2/1061=1 HB2 GLU 41 - HB2 PRO 426 lone 8 90 - 9 - 26=2, 1.8/30=1 HB2 GLU 41 - HB2 PRO 126 lone 8 90 - 8 - 26=2 HB3 PRO 58 - HB VAL 388 lone 6 91 - 6 - 2139/2.1=1 HB3 PRO 58 - HB VAL 88 lone 6 91 - 6 - 2139/2.1=1 HB3 PRO 58 - HB2 PRO 426 lone 5 99 - 5 - HB3 PRO 58 - HB2 PRO 126 lone 5 99 - 5 - HB2 GLN 101 - HB VAL 388 lone 3 88 - 4 - HB2 GLN 101 - HB VAL 88 lone 3 88 - 4 - HG3 GLN 101 - HB VAL 388 lone 3 82 - 3 - HG3 GLN 101 - HB VAL 88 lone 2 82 - 3 - HB2 GLU 125 - HB VAL 388 lone 2 90 - 2 - HB2 GLU 125 - HB VAL 88 lone 2 90 - 2 - HB2 GLN 101 - HB2 PRO 426 lone 1 97 - 1 - HB2 GLN 101 - HB2 PRO 126 lone 1 97 - 1 - QB GLN 105 - HB VAL 388 lone 1 56 - 2 - QB GLN 105 - HB VAL 88 lone 1 56 - 2 - HB2 GLU 41 - HB VAL 388 lone 1 80 - 1 - HB2 GLU 41 - HB VAL 88 lone 1 80 - 1 - QB GLU 99 - HB VAL 388 lone 1 68 - 1 - QB GLU 99 - HB VAL 88 lone 1 68 - 1 - HG3 GLN 101 - HB2 PRO 426 lone 1 92 - 1 - HG3 GLN 101 - HB2 PRO 126 lone 1 92 - 1 - HB2 PRO 112 - HB2 PRO 426 lone 1 57 - 1 - HB2 PRO 112 - HB2 PRO 126 lone 1 57 - 1 - QB GLU 99 - HB2 PRO 426 lone 1 78 - 1 - QB GLU 99 - HB2 PRO 126 lone 1 78 - 1 - QB GLN 105 - HB2 PRO 126 lone 1 65 - 1 - QB GLN 105 - HB2 PRO 426 lone 1 65 - 1 - QB PRO 75 - HB2 PRO 426 lone 0 81 - 0 - QB PRO 75 - HB2 PRO 126 lone 0 81 - 0 - HB3 PRO 38 - HB2 PRO 426 lone 0 96 - 0 - HB3 PRO 38 - HB2 PRO 126 lone 0 96 - 0 - QB PRO 75 - HB VAL 388 lone 0 71 - 0 - QB PRO 75 - HB VAL 88 lone 0 71 - 0 - HG LEU 68 - HB VAL 388 lone 0 54 - 1 - HG LEU 68 - HB VAL 88 lone 0 54 - 1 - HG LEU 68 - HB2 PRO 426 lone 0 63 - 0 - HG LEU 68 - HB2 PRO 126 lone 0 63 - 0 - QG PRO 38 - HB2 PRO 426 lone 0 78 - 0 - QG PRO 38 - HB2 PRO 126 lone 0 78 - 0 - HB3 PRO 38 - HB VAL 388 lone 0 86 - 0 - HB3 PRO 38 - HB VAL 88 lone 0 86 - 0 - QG PRO 38 - HB VAL 388 lone 0 68 - 0 - QG PRO 38 - HB VAL 88 lone 0 68 - 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, 582/2.3=6...(26) HA ARG 66 - HB VAL 388 OK 40 68 - 59 - 2429/2.1=10, ~3162=7...(19) HA ARG 66 - HB VAL 88 OK 40 68 - 59 - 2429/2.1=10, ~3162=7...(19) HD3 PRO 112 - HB VAL 88 OK 37 80 - 46 - ~3149=10, ~3778=8...(15) HD3 PRO 112 - HB VAL 388 OK 36 80 - 45 - ~3149=10, ~3778=8...(15) HD2 PRO 126 - HB VAL 388 OK 21 94 - 23 - 3.6/580=2, 3.0/1061=2...(11) HD2 PRO 126 - HB VAL 88 OK 21 94 - 22 - 3.6/580=2, 3.0/1061=2...(11) HD3 PRO 58 - HB2 PRO 426 OK 15 99 - 15 - 2151/2.3=3, 1066/2.2=2...(4) HD3 PRO 58 - HB2 PRO 126 OK 14 99 - 14 - 2151/2.3=3, 1066/2.2=2...(4) HD3 PRO 58 - HB VAL 388 OK 14 91 - 15 - 8242/2.1=3, 3.0/8256=2...(5) HD3 PRO 58 - HB VAL 88 OK 14 91 - 15 - 8242/2.1=3, 3.0/8256=2...(5) HD2 PRO 97 - HB VAL 388 lone 9 93 - 10 - 4.7/1748=2, 3412/2.1=1 HD2 PRO 97 - HB VAL 88 lone 9 93 - 10 - 4.7/1748=2, 3412/2.1=1 HA VAL 104 - HB2 PRO 126 poor 8 71 - 11 - 3587=2, 3.0/3152=1 HA VAL 104 - HB2 PRO 426 poor 7 71 - 11 - 3587=2, 3.0/3152=1 HD2 PRO 97 - HB2 PRO 426 lone 7 100 - 7 - HD2 PRO 97 - HB2 PRO 126 lone 7 100 - 6 - HA GLU 113 - HB VAL 88 lone 5 64 - 8 - 3844/2.1=3, 3845/2.1=1 HA VAL 104 - HB VAL 388 lone 5 61 - 8 - 3587=2 HA VAL 104 - HB VAL 88 lone 5 61 - 7 - 3587=2 HA GLU 113 - HB VAL 388 lone 5 64 - 7 - 3844/2.1=3, 3845/2.1=1 HD3 PRO 112 - HB2 PRO 426 lone 4 90 - 4 - HD3 PRO 112 - HB2 PRO 126 lone 4 90 - 4 - HD3 PRO 98 - HB2 PRO 426 lone 3 95 - 3 - HD3 PRO 98 - HB2 PRO 126 lone 3 95 - 3 - HA ARG 48 - HB2 PRO 426 lone 3 96 - 3 - HA ARG 48 - HB2 PRO 126 lone 3 96 - 3 - HA GLU 81 - HB2 PRO 426 lone 2 97 - 2 - HA GLU 81 - HB2 PRO 126 lone 2 97 - 2 - HA2 GLY 110 - HB2 PRO 426 lone 2 100 - 2 - HA2 GLY 110 - HB2 PRO 126 lone 2 100 - 2 - HA2 GLY 110 - HB VAL 388 lone 2 93 - 2 - HA2 GLY 110 - HB VAL 88 lone 2 93 - 2 - HD2 PRO 40 - HB VAL 388 lone 2 66 - 2 - HA GLU 113 - HB2 PRO 426 lone 2 73 - 2 - HA GLU 113 - HB2 PRO 126 lone 2 73 - 2 - HD2 PRO 40 - HB VAL 88 lone 2 66 - 2 - HA ARG 66 - HB2 PRO 426 lone 2 78 - 2 - HA ARG 66 - HB2 PRO 126 lone 2 78 - 2 - HA GLU 54 - HB2 PRO 426 lone 1 98 - 1 - HA GLU 54 - HB2 PRO 126 lone 1 98 - 1 - HA ARG 48 - HB VAL 88 lone 1 86 - 1 - HA ARG 48 - HB VAL 388 lone 1 86 - 1 - HD2 PRO 40 - HB2 PRO 426 lone 1 76 - 1 - HD2 PRO 40 - HB2 PRO 126 lone 1 76 - 1 - HD3 PRO 98 - HB VAL 388 lone 1 85 - 1 - HD3 PRO 98 - HB VAL 88 lone 1 85 - 1 - HA GLU 81 - HB VAL 88 lone 1 88 - 1 - HA GLU 81 - HB VAL 388 lone 1 88 - 1 - QA GLY 128 - HB2 PRO 426 lone 1 90 - 1 - QA GLY 128 - HB2 PRO 126 lone 1 90 - 1 - HA GLU 54 - HB VAL 388 lone 1 90 - 1 - HA GLU 54 - HB VAL 88 lone 1 90 - 1 - QA GLY 128 - HB VAL 388 lone 0 80 - 1 - QA GLY 128 - HB VAL 88 lone 0 80 - 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 63 100 - 63 - 549=13, 3.0/3958=9...(18) HG2 PRO 58 - QG1 VAL 419 OK 30 98 - 30 - 2.3/2139=5, 2.3/2133=4...(10) HG2 PRO 58 - QG1 VAL 119 OK 30 98 - 30 - 2.3/2139=5, 2.3/2133=4...(10) HB2 PRO 38 - QG1 VAL 419 OK 20 100 - 21 - ~3962=5, 1518/2.1=3...(9) HB2 PRO 38 - QG1 VAL 119 OK 20 100 - 20 - ~3962=5, 1518/2.1=3...(9) HG2 PRO 97 - QG1 VAL 419 lone 7 93 - 8 - ~1758=1, 3411/3949=1 HG2 PRO 97 - QG1 VAL 119 lone 7 93 - 8 - ~1758=1, 3411/3949=1 HG3 GLU 67 - QG1 VAL 419 lone 6 90 - 6 - 5.0/955=1 HG3 GLU 67 - QG1 VAL 119 lone 5 90 - 6 - 5.0/955=1 HB2 LEU 89 - QG1 VAL 419 lone 5 100 - 5 - HG3 GLU 114 - QG1 VAL 119 lone 5 100 - 5 - 4.0/3881=2 HG3 GLU 114 - QG1 VAL 419 lone 5 100 - 5 - 4.0/3881=1 HB2 LEU 89 - QG1 VAL 119 lone 5 100 - 5 - QG GLU 54 - QG1 VAL 419 lone 4 99 - 4 - QG GLU 54 - QG1 VAL 119 lone 4 99 - 4 - HG2 PRO 40 - QG1 VAL 419 lone 2 100 - 2 - HG2 PRO 40 - QG1 VAL 119 lone 2 100 - 2 - HG3 GLU 85 - QG1 VAL 419 lone 2 97 - 2 - HG3 GLU 85 - QG1 VAL 119 lone 2 97 - 2 - HB2 GLN 64 - QG1 VAL 419 lone 1 95 - 1 - HB2 GLN 64 - QG1 VAL 119 lone 1 95 - 1 - HG3 GLU 76 - QG1 VAL 419 lone 1 93 - 1 - HG3 GLU 76 - QG1 VAL 119 lone 1 93 - 1 - QB GLN 107 - QG1 VAL 419 lone 0 60 - 1 - QB GLN 107 - QG1 VAL 119 lone 0 60 - 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 66 100 - 66 - 428=7, 3.0/1617=7...(38) HG2 ARG 103 - QG2 ILE 400 OK 22 87 - 25 - 2.5/3546=3, 3548/3.2=2...(10) HG2 ARG 103 - QG2 ILE 100 OK 21 87 - 25 - 2.5/3546=3, 3548/3.2=2...(10) HG3 PRO 112 - QG2 ILE 100 OK 20 99 - 20 - 3777=2, 2.3/3796=1...(6) HG3 PRO 112 - QG2 ILE 400 OK 20 99 - 20 - 3777=2, 1.8/3789=1...(6) HG2 ARG 123 - QG2 ILE 100 OK 17 99 - 17 - ~2729=3, 2.5/4039=2...(5) HG2 ARG 123 - QG2 ILE 400 OK 16 99 - 16 - ~2729=3, 2.5/4039=2...(5) HB3 GLU 41 - QG2 ILE 100 OK 12 85 - 15 - ~8116=2, 3.0/1613=1...(4) HB3 GLU 41 - QG2 ILE 400 OK 12 85 - 14 - ~8116=1, 3.0/1613=1...(4) HB3 ARG 74 - QG2 ILE 400 lone 7 89 - 7 - HB3 ARG 74 - QG2 ILE 100 lone 7 89 - 7 - HG LEU 86 - QG2 ILE 100 lone 7 98 - 7 - HG LEU 86 - QG2 ILE 400 lone 7 98 - 7 - HG LEU 87 - QG2 ILE 100 lone 6 99 - 6 - HG LEU 87 - QG2 ILE 400 lone 6 99 - 6 - 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 2 90 - 2 - HB3 ARG 124 - QG2 ILE 100 lone 2 90 - 2 - HG2 GLN 91 - QG2 ILE 400 lone 1 76 - 1 - HG2 GLN 91 - QG2 ILE 100 lone 1 76 - 1 - HB3 GLU 53 - QG2 ILE 400 lone 1 73 - 1 - HB3 GLU 53 - QG2 ILE 100 lone 1 73 - 1 - 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 79 100 - 79 - 429=13, 2.9/3466=11...(35) HG2 ARG 123 - HG12 ILE 100 OK 19 99 - 19 - ~2729=6, ~4026=2...(7) HB3 GLU 41 - HG12 ILE 100 OK 18 85 - 21 - ~8116=3, 2665=3...(9) HB3 GLU 41 - HG12 ILE 400 OK 18 85 - 21 - ~8116=3, 2665=3...(9) HG2 ARG 123 - HG12 ILE 400 OK 17 99 - 18 - ~2729=5, ~4026=2...(7) HG3 PRO 112 - HG12 ILE 100 OK 17 99 - 17 - 3777/3.2=2, 631/2.1=1...(4) HG2 ARG 103 - HG12 ILE 400 OK 16 87 - 19 - 3548/3.9=2, 631/2.1=2...(9) HG3 PRO 112 - HG12 ILE 400 OK 16 99 - 16 - 3777/3.2=2, 631/2.1=1...(4) HG2 ARG 103 - HG12 ILE 100 OK 16 87 - 19 - 3548/3.9=2, 631/2.1=2...(9) HB3 ARG 74 - HG12 ILE 400 poor 10 89 - 11 - 2665=2, 1.8/2664=1, 3.0/1265=1 HB3 ARG 74 - HG12 ILE 100 poor 10 89 - 11 - 2665=1, 1.8/2664=1, 3.0/1265=1 HG LEU 87 - HG12 ILE 100 lone 7 99 - 7 - ~2724=1 HG LEU 87 - HG12 ILE 400 lone 7 99 - 7 - ~2724=1 HG LEU 86 - HG12 ILE 100 lone 5 98 - 5 - HG LEU 86 - HG12 ILE 400 lone 5 98 - 5 - HG LEU 84 - HG12 ILE 100 lone 4 100 - 4 - ~2724=1 HG LEU 84 - HG12 ILE 400 lone 4 100 - 4 - ~2724=1 HB3 ARG 124 - HG12 ILE 400 lone 2 90 - 2 - HB3 ARG 124 - HG12 ILE 100 lone 2 90 - 2 - HG2 GLN 91 - HG12 ILE 100 lone 1 76 - 1 - HG2 GLN 91 - HG12 ILE 400 lone 1 76 - 1 - HB3 GLU 53 - HG12 ILE 100 lone 1 73 - 1 - HB3 GLU 53 - HG12 ILE 400 lone 1 73 - 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 84 100 - 84 - 430=14, 2.9/3466=12...(35) HG2 ARG 123 - HG13 ILE 100 OK 21 99 - 21 - ~2729=7, ~4026=3...(9) HG2 ARG 123 - HG13 ILE 400 OK 20 99 - 20 - ~2729=6, ~4026=2...(9) HG2 ARG 103 - HG13 ILE 400 OK 19 87 - 22 - 3548/3.9=3, 631/2.1=2...(12) HG2 ARG 103 - HG13 ILE 100 OK 19 87 - 22 - 3548/3.9=2, 631/2.1=2...(12) HB3 GLU 41 - HG13 ILE 100 OK 19 85 - 22 - ~8116=3, 2665/1.8=2...(10) HB3 GLU 41 - HG13 ILE 400 OK 18 85 - 22 - ~8116=3, 2665/1.8=2...(9) HG3 PRO 112 - HG13 ILE 100 OK 17 99 - 17 - 3777/3.2=2, 2.3/3480=2...(5) HG3 PRO 112 - HG13 ILE 400 OK 17 99 - 17 - 3777/3.2=2, 2.3/3480=2...(5) HB3 ARG 74 - HG13 ILE 400 lone 9 89 - 10 - 2665/1.8=1, 2.5/3473=1 HB3 ARG 74 - HG13 ILE 100 lone 9 89 - 10 - 2665/1.8=1, 2.5/3473=1 HG LEU 87 - HG13 ILE 100 lone 8 99 - 8 - ~2724=1 HG LEU 87 - HG13 ILE 400 lone 7 99 - 7 - ~2724=1 HG LEU 86 - HG13 ILE 100 lone 6 98 - 6 - HG LEU 86 - HG13 ILE 400 lone 6 98 - 6 - HG LEU 84 - HG13 ILE 100 lone 5 100 - 5 - ~2724=1 HG LEU 84 - HG13 ILE 400 lone 5 100 - 5 - ~2724=1 HB3 ARG 124 - HG13 ILE 400 lone 2 90 - 2 - HB3 ARG 124 - HG13 ILE 100 lone 2 90 - 2 - HG2 GLN 91 - HG13 ILE 100 lone 1 76 - 1 - HB3 GLU 53 - HG13 ILE 100 lone 1 73 - 1 - HB3 GLU 53 - HG13 ILE 400 lone 1 73 - 1 - HG2 GLN 91 - HG13 ILE 400 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=9...(13) HB ILE 100 + QD1 ILE 400 OK 74 100 - 74 - 2.9/2723=9, 430/2.1=9...(34) HG2 ARG 123 - QD1 ILE 100 OK 25 99 - 26 - 2.5/2729=10, 4038=3...(8) HG2 ARG 123 - QD1 ILE 400 OK 24 99 - 24 - 2.5/2729=9, 4038=2...(8) HG2 ARG 103 - QD1 ILE 400 OK 21 87 - 24 - 2.5/2728=3, 4038=2...(10) HG2 ARG 103 - QD1 ILE 100 OK 20 87 - 23 - 2.5/2728=3, 4038=2...(11) HG3 PRO 112 - QD1 ILE 100 OK 17 99 - 17 - 3777/3.0=2, 627/2.1=1...(5) HB3 GLU 41 - QD1 ILE 100 OK 17 85 - 20 - 3.0/8116=5, 1.8/2725=2...(7) HG3 PRO 112 - QD1 ILE 400 OK 17 99 - 17 - 3777/3.2=2, 627/2.1=1...(5) HB3 GLU 41 - QD1 ILE 400 OK 17 85 - 20 - 3.0/8116=5, 1.8/2725=2...(6) HG LEU 87 - QD1 ILE 100 lone 8 99 - 8 - 2.1/2724=2 HG LEU 87 - QD1 ILE 400 lone 8 99 - 8 - 2.1/2724=2 HB3 ARG 74 - QD1 ILE 400 lone 8 89 - 9 - 2.5/2722=1, 2665/2.1=1 HB3 ARG 74 - QD1 ILE 100 lone 8 89 - 8 - 2.5/2722=1, 2665/2.1=1 HG LEU 86 - QD1 ILE 100 lone 7 98 - 7 - HG LEU 86 - QD1 ILE 400 lone 7 98 - 7 - HG LEU 84 - QD1 ILE 100 lone 6 100 - 6 - 2.1/2724=2 HG LEU 84 - QD1 ILE 400 lone 6 100 - 6 - 2.1/2724=2 HB3 ARG 124 - QD1 ILE 400 lone 3 90 - 3 - HB3 ARG 124 - QD1 ILE 100 lone 2 90 - 3 - HG2 GLN 91 - QD1 ILE 400 lone 1 76 - 2 - HG2 GLN 91 - QD1 ILE 100 lone 1 76 - 2 - HB3 GLU 53 - QD1 ILE 100 lone 1 73 - 1 - HB3 GLU 53 - QD1 ILE 400 lone 1 73 - 1 - 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 76 100 - 76 - 677=15, 2.1/676=13...(29) QG2 ILE 100 - HA VAL 388 OK 32 99 - 32 - 1610/3.2=11, 1613/3.0=4...(12) QG2 ILE 100 - HA VAL 88 OK 31 99 - 32 - 1610/3.2=10, 1613/3.0=4...(12) HB3 LEU 96 - HA VAL 388 OK 17 95 - 19 - ~8193=3, 3137/3.2=2...(6) HB3 LEU 96 - HA VAL 88 OK 17 95 - 18 - ~8193=3, 3137/3.2=2...(6) QD1 ILE 100 - HA VAL 388 OK 15 65 - 23 - ~1610=3, ~8230=2...(9) QD1 ILE 100 - HA VAL 88 OK 15 65 - 22 - ~1610=3, ~8230=2...(9) QG1 VAL 77 - HA VAL 388 OK 13 100 - 13 - 677=3, 2768/3.0=2...(5) QG1 VAL 77 - HA VAL 88 OK 13 100 - 13 - 677=2, 2768/3.0=2...(5) QD2 LEU 86 - HA VAL 388 OK 12 89 - 14 - 4.3/3153=3, 1122/3.0=2...(6) QD2 LEU 86 - HA VAL 88 OK 12 89 - 13 - 4.3/3153=3, 1122/3.0=2...(6) QG2 VAL 77 - HA VAL 388 OK 10 81 - 12 - 2777/3.0=2, 2.1/677=2 QG2 VAL 77 - HA VAL 88 OK 10 81 - 12 - 2777/3.0=2, 2.1/677=2 QD2 LEU 118 - HA VAL 388 lone 4 99 - 4 - QD2 LEU 118 - HA VAL 88 lone 4 99 - 4 - ?HB3 LEU 73 - HA VAL 388 lone 3 100 - 3 - QD1 LEU 118 - HA VAL 388 lone 3 71 - 4 - ?HB3 LEU 73 - HA VAL 88 lone 3 100 - 3 - QD1 LEU 118 - HA VAL 88 lone 3 71 - 4 - QD1 LEU 93 - HA VAL 388 lone 2 63 - 3 - QD1 LEU 93 - HA VAL 88 lone 2 63 - 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 92 100 - 92 - 1.8/87=20, 2039=20...(19) HB3 CYS 49 - HA HIS 351 OK 14 98 - 15 - 257/6.4=4, 784/3.0=3...(5) HB3 CYS 49 - HA HIS 51 OK 13 98 - 14 - 257/6.5=4, 784/3.0=3...(4) 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 94 100 - 94 - 3.9=79, 4089/1.8=19...(23) HA GLN 101 + HG2 GLN 401 OK 80 100 - 80 - 434=17, 4089/1.8=15...(27) HA GLN 101 - QG GLN 405 poor 9 71 - 13 - 516/4.4=4, 3.6/4108=2...(4) HA GLN 101 - QG GLN 105 poor 9 71 - 13 - 516/4.4=4, 3.6/4108=2...(4) 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 59 100 - 60 - 263/2.1=10, 265=9...(24) HA SER 79 - QG2 VAL 377 poor 10 83 - 12 - 3.0/2766=4, 3.0/1735=1...(6) HA SER 79 - QG2 VAL 77 poor 10 83 - 12 - 3.0/2766=3, 3.0/1735=1...(6) HA PHE 47 - QG2 VAL 377 lone 7 100 - 7 - 3.6/1739=2, 3.0/1734=1 HA PHE 47 - QG2 VAL 77 lone 7 100 - 7 - 3.6/1739=2, 3.0/1734=1 HB2 SER 79 - QG2 VAL 377 lone 6 83 - 8 - 3.6/2766=3, 1.8/1735=2 HB2 SER 79 - QG2 VAL 77 lone 6 83 - 8 - 3.6/2766=3, 1.8/1735=2 HA PRO 126 - QG2 VAL 377 lone 4 96 - 4 - HA PRO 126 - QG2 VAL 77 lone 4 96 - 4 - HA3 GLY 57 - QG2 VAL 377 lone 2 100 - 2 - HA3 GLY 57 - QG2 VAL 77 lone 2 100 - 2 - 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 87 100 - 87 - 3.2=81, 265/2.1=9...(10) HA VAL 77 + QG1 VAL 377 OK 53 100 - 53 - 263/2.1=9, 264=9...(22) HA PRO 126 - QG1 VAL 388 OK 12 95 - 13 - 580/2.1=2, 2.3/3689=2...(5) HA PRO 126 - QG1 VAL 88 OK 12 95 - 12 - 580/2.1=2, 2.3/3689=2...(5) HA SER 79 - QG1 VAL 377 lone 8 83 - 9 - ~2766=2, 3.0/2765=2...(5) HA SER 79 - QG1 VAL 77 lone 8 83 - 9 - ~2766=2, 3.0/2765=2...(5) HA PHE 47 - QG1 VAL 388 lone 7 100 - 7 - 3.7/2761=4, 5.6/2762=1 HA PHE 47 - QG1 VAL 88 lone 7 100 - 7 - 3.7/2761=4, 5.6/2762=1 HA VAL 77 - QG1 VAL 388 lone 6 100 - 6 - 264=1 HA VAL 77 - QG1 VAL 88 lone 6 100 - 6 - HA PHE 47 - QG1 VAL 377 lone 5 100 - 5 - HA PHE 47 - QG1 VAL 77 lone 5 100 - 5 - HB2 SER 79 - QG1 VAL 377 lone 4 83 - 5 - 3.6/2765=1, ~1735=1 HB2 SER 79 - QG1 VAL 77 lone 4 83 - 5 - 3.6/2765=1, ~1735=1 HA PRO 126 - QG1 VAL 377 lone 4 96 - 4 - HA PRO 126 - QG1 VAL 77 lone 4 96 - 4 - HA3 GLY 57 - QG1 VAL 377 lone 2 100 - 2 - HA3 GLY 57 - QG1 VAL 77 lone 2 100 - 2 - HA SER 79 - QG1 VAL 388 lone 2 82 - 2 - HA SER 79 - QG1 VAL 88 lone 2 82 - 2 - HA3 GLY 57 - QG1 VAL 388 lone 1 100 - 1 - HA3 GLY 57 - QG1 VAL 88 lone 1 100 - 1 - HB2 SER 79 - QG1 VAL 388 lone 1 82 - 1 - HB2 SER 79 - QG1 VAL 88 lone 1 82 - 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=13...(15) HA VAL 88 + QG2 VAL 388 OK 71 100 - 71 - 357=15, 3.0/3161=11...(32) HD3 PRO 126 - QG2 VAL 388 OK 13 93 - 14 - 3.0/360=2, 677/2.1=2, 358/2.1=1 HD3 PRO 126 - QG2 VAL 88 OK 13 93 - 14 - 3.0/360=2, 677/2.1=2, 358/2.1=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 71 100 - 71 - 676/2.1=12, 3.0/3167=9...(30) HD3 PRO 126 - QG1 VAL 388 OK 16 93 - 17 - 676/2.1=2, 3.0/3689=2...(6) HD3 PRO 126 - QG1 VAL 88 OK 15 93 - 16 - 676/2.1=2, 3.0/3689=2...(6) HA VAL 88 - QG1 VAL 377 OK 12 100 - 12 - 635=1, 3.2/3136=1...(4) HA VAL 88 - QG1 VAL 77 OK 12 100 - 12 - 635=1, 3.0/2768=1...(4) HD3 PRO 126 - QG1 VAL 377 lone 4 93 - 4 - HD3 PRO 126 - QG1 VAL 77 lone 4 93 - 4 - 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 377 lone 1 80 - 1 - HD3 PRO 40 - QG1 VAL 77 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 47 100 - 47 - 452=10, 3.0/3582=6...(19) HD2 PRO 97 - QQG VAL 104 OK 14 81 - 17 - 4.7/3592=5, 4.7/3591=5 HD2 PRO 97 - QQG VAL 404 OK 14 81 - 17 - 4.7/3592=5, 4.7/3591=5 HA GLU 113 - QQG VAL 104 lone 5 100 - 5 - HA GLU 113 - QQG VAL 404 lone 5 100 - 5 - HD3 PRO 112 - QQG VAL 104 lone 4 98 - 4 - HD3 PRO 112 - QQG VAL 404 lone 4 98 - 4 - HD3 PRO 58 - QQG VAL 104 lone 4 87 - 5 - HD3 PRO 58 - QQG VAL 404 lone 4 87 - 4 - HD2 PRO 126 - QQG VAL 104 lone 4 71 - 5 - HD2 PRO 126 - QQG VAL 404 lone 3 71 - 5 - HA ARG 66 - QQG VAL 104 lone 3 100 - 3 - HA ARG 66 - QQG VAL 404 lone 3 100 - 3 - HA3 GLY 94 - QQG VAL 104 lone 1 98 - 1 - HA LEU 62 - QQG VAL 104 lone 1 90 - 1 - HA LEU 62 - QQG VAL 404 lone 1 90 - 1 - HA3 GLY 94 - QQG VAL 404 lone 1 98 - 1 - HA LYS 80 - QQG VAL 404 lone 1 99 - 1 - HA LYS 80 - QQG VAL 104 lone 1 99 - 1 - HA2 GLY 110 - QQG VAL 104 lone 1 78 - 1 - HA2 GLY 110 - QQG VAL 404 lone 1 78 - 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 72 100 - 72 - 384/1.8=12, 3.0/3247=11...(19) HA GLN 91 - HB3 PHE 92 OK 26 76 - 35 - 3.6/3247=16, ~1158=7...(8) HA GLN 91 - HB3 PHE 392 OK 25 76 - 33 - 3.6/3247=10, ~1158=7...(10) HA ARG 46 - HB3 PHE 47 OK 19 60 - 32 - 3.6/675=12, 2.9/662=9...(8) HA ARG 46 - HB3 PHE 347 OK 19 60 - 32 - 3.6/675=9, 2.9/662=8...(9) HA PRO 112 - HB3 PHE 92 OK 15 95 - 16 - 108/2.5=3, ~144=3...(5) HA PRO 112 - HB3 PHE 392 OK 14 95 - 15 - 108/2.4=3, ~144=2...(6) HA ARG 46 - HB3 PHE 392 lone 10 96 - 10 - 2.9/662=2, 3.6/675=2 HA ARG 46 - HB3 PHE 92 lone 9 96 - 9 - 2.9/662=2, 3.6/675=1 HA ILE 100 - HB3 PHE 92 lone 8 87 - 9 - ~1673=2, 3.9/3235=1, ~150=1 HA ILE 100 - HB3 PHE 392 lone 8 87 - 9 - ~1673=2, ~150=1, 3.9/3235=1 HA PHE 92 - HB3 PHE 347 lone 6 67 - 9 - 672/4.0=1 HA PHE 92 - HB3 PHE 47 lone 6 67 - 9 - HA GLN 105 - HB3 PHE 392 lone 4 85 - 5 - 108/2.4=1 HA GLN 105 - HB3 PHE 92 lone 4 85 - 5 - 108/2.5=1 HD2 PRO 75 - HB3 PHE 392 lone 4 99 - 4 - HD2 PRO 75 - HB3 PHE 92 lone 4 99 - 4 - HB3 SER 79 - HB3 PHE 392 lone 4 100 - 4 - HB3 SER 79 - HB3 PHE 92 lone 4 100 - 4 - HD2 PRO 75 - HB3 PHE 47 lone 3 64 - 4 - 2706/4.2=2 HD2 PRO 75 - HB3 PHE 347 lone 2 64 - 4 - 2706/4.7=2 QA GLY 121 - HB3 PHE 347 lone 2 54 - 4 - ~97=2 QA GLY 121 - HB3 PHE 392 lone 2 90 - 2 - QA GLY 121 - HB3 PHE 47 lone 2 54 - 4 - ~97=2 HA GLN 71 - HB3 PHE 392 lone 2 93 - 2 - QA GLY 121 - HB3 PHE 92 lone 2 90 - 2 - HA GLN 71 - HB3 PHE 92 lone 2 93 - 2 - HA PRO 112 - HB3 PHE 347 lone 2 58 - 3 - 87/5.8=1 HA ILE 100 - HB3 PHE 347 lone 2 51 - 3 - HA PRO 112 - HB3 PHE 47 lone 2 58 - 3 - 87/5.8=1 HB3 SER 111 - HB3 PHE 392 lone 2 100 - 2 - HA ILE 100 - HB3 PHE 47 lone 2 51 - 3 - HB3 SER 111 - HB3 PHE 92 lone 2 100 - 2 - HA GLN 91 - HB3 PHE 347 lone 2 43 - 4 - 87/5.8=2 HA GLN 91 - HB3 PHE 47 lone 2 43 - 4 - 87/5.8=2 QA GLY 127 - HB3 PHE 392 lone 1 71 - 2 - HB3 SER 79 - HB3 PHE 347 lone 1 66 - 2 - HB3 SER 79 - HB3 PHE 47 lone 1 66 - 2 - QA GLY 127 - HB3 PHE 92 lone 1 71 - 2 - HA GLN 105 - HB3 PHE 347 lone 1 50 - 2 - HA GLN 105 - HB3 PHE 47 lone 1 50 - 2 - HA GLN 71 - HB3 PHE 347 lone 1 57 - 2 - HA GLN 71 - HB3 PHE 47 lone 1 57 - 2 - HB3 SER 111 - HB3 PHE 347 lone 1 67 - 1 - HB3 SER 111 - HB3 PHE 47 lone 1 67 - 1 - 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 - 3.9=100 HA MET 83 + HG3 MET 383 OK 92 100 - 92 - 2971=19, 692/1.8=14...(30) HD2 PRO 109 - HG3 MET 383 OK 25 100 - 25 - 692/1.8=4, 1640/3.4=4...(7) HD2 PRO 109 - HG3 MET 83 OK 24 100 - 24 - 692/1.8=4, 1640/3.3=4...(7) 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 - 3.9=100 HA MET 83 + HG2 MET 383 OK 91 100 - 91 - 311=17, 2971/1.8=17...(27) HD2 PRO 109 - HG2 MET 383 OK 26 100 - 26 - 691/1.8=4, 1640/3.4=4...(8) HD2 PRO 109 - HG2 MET 83 OK 25 100 - 25 - 691/1.8=4, 1640/3.3=4...(8) 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=20, 310/1.8=15...(33) HD2 PRO 109 - HB3 MET 383 OK 21 100 - 21 - 312/1.8=4, 692/3.0=3...(6) HD2 PRO 109 - HB3 MET 83 OK 21 100 - 21 - 312/1.8=3, 692/2.9=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 86 100 - 86 - 696=14, 1.8/310=13...(32) QG ARG 124 - HA MET 383 lone 7 90 - 7 - 4.3/2979=1 QG ARG 124 - HA MET 83 lone 6 90 - 7 - 4.3/2979=1 HB3 LEU 87 - HA MET 383 lone 5 68 - 8 - HB3 LEU 87 - HA MET 83 lone 5 68 - 8 - QB GLN 91 - HA MET 383 lone 3 81 - 3 - QB GLN 91 - HA MET 83 lone 3 81 - 3 - QG ARG 46 - HA MET 383 lone 1 89 - 1 - QG ARG 46 - HA MET 83 lone 1 89 - 1 - ?HB3 LEU 73 - HA MET 383 lone 0 39 - 0 - ?HB3 LEU 73 - HA MET 83 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=15...(9) HA THR 56 + QG2 THR 356 OK 42 100 - 42 - 111=11, 110/2.1=7...(12) HA GLU 53 + QG2 THR 356 OK 28 83 - 33 - 3.4/2078=6, 3.0/2081=5...(11) HA GLU 53 + QG2 THR 56 OK 28 83 - 33 - 3.4/2078=5, 3.0/2081=5...(11) HA ALA 55 - QG2 THR 56 OK 19 68 - 27 - 3.6/818=7, 3.0/812=4...(8) HA ALA 55 - QG2 THR 356 OK 17 68 - 24 - 3.6/818=4, 3.0/812=4...(9) HA ALA 117 - QG2 THR 356 lone 2 96 - 2 - HA ALA 117 - QG2 THR 56 lone 2 96 - 2 - HA3 GLY 110 - QG2 THR 56 lone 1 65 - 1 - HA3 GLY 110 - QG2 THR 356 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 = 0.99: HA LYS 80 + HE2 LYS 380 OK 94 100 - 94 - 731/1.8=19, 285=14...(26) * HA LYS 80 + HE2 LYS 80 OK 89 100 - 89 - 6.5=39, 731/1.8=18...(21) HA ARG 66 - HE2 LYS 380 OK 27 97 - 27 - 184=4, 2.5/188=3...(13) HA ARG 66 - HE2 LYS 80 OK 26 97 - 27 - 184=4, 2.5/188=3...(13) HA LEU 62 - HE2 LYS 380 OK 16 98 - 16 - 4.0/2277=2, 741/2.5=2...(8) HA LEU 62 - HE2 LYS 80 OK 16 98 - 16 - 4.0/2277=2, 741/2.5=2...(8) HA LEU 45 - HE2 LYS 380 OK 12 65 - 19 - 4.0/3185=3, 4.3/2870=3...(8) HA LEU 45 - HE2 LYS 80 OK 12 65 - 18 - 4.0/3185=3, 4.3/2870=3...(8) HD3 PRO 112 - HE2 LYS 380 poor 10 90 - 11 - 3.0/2874=2, ~2873=2, ~2879=1 HD3 PRO 112 - HE2 LYS 80 poor 10 90 - 11 - 3.0/2874=2, ~2873=2, ~2879=1 HD2 PRO 97 - HE2 LYS 380 poor 9 63 - 14 - ~2879=3, 2.3/2874=2...(4) HD2 PRO 97 - HE2 LYS 80 poor 8 63 - 13 - ~2879=3, 2.3/2874=2...(4) HA GLU 113 - HE2 LYS 380 lone 8 99 - 8 - HA GLU 113 - HE2 LYS 80 lone 7 99 - 8 - HA LEU 84 - HE2 LYS 380 lone 6 65 - 9 - HA3 GLY 94 - HE2 LYS 380 lone 5 100 - 5 - HA LEU 84 - HE2 LYS 80 lone 5 65 - 8 - HA3 GLY 94 - HE2 LYS 80 lone 5 100 - 5 - 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 - HA2 GLY 110 - HE2 LYS 380 lone 1 60 - 2 - HA2 GLY 110 - HE2 LYS 80 lone 1 60 - 2 - 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=12...(38) HG3 ARG 78 - HA LYS 380 OK 14 85 - 17 - 2886/3.0=2, 3.0/285=2...(6) HG3 ARG 78 - HA LYS 80 OK 13 85 - 15 - 2886/3.0=2, 3.0/285=1...(5) HB3 LEU 68 - HA LYS 380 lone 4 89 - 4 - HB3 LEU 68 - HA LYS 80 lone 3 89 - 4 - HB2 ARG 44 - HA LYS 380 lone 3 100 - 3 - HB2 ARG 44 - HA LYS 80 lone 3 100 - 3 - QB ALA 117 - HA LYS 380 lone 2 73 - 3 - QB ALA 117 - HA LYS 80 lone 2 73 - 3 - ?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 = 0.98: * HG3 LYS 80 + HA LYS 80 OK 87 100 - 87 - 4.1=75, 1.8/283=13...(11) HG3 LYS 80 + HA LYS 380 OK 84 100 - 84 - 1.8/283=12, 2884/3.0=11...(32) ?HB3 LEU 73 - HA LYS 380 OK 23 97 - 24 - 2848/3.0=4, 2859/3.0=4...(8) ?HB3 LEU 73 - HA LYS 80 OK 21 97 - 22 - 2848/3.0=3, 2859/3.0=3...(8) HG13 ILE 100 - HA LYS 380 OK 15 100 - 15 - 3480=3, 2859/3.0=2...(7) HG13 ILE 100 - HA LYS 80 OK 14 100 - 14 - 3480=3, 2859/3.0=2...(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 93 100 - 93 - 1037/3.0=17, 2881/4.4=15...(28) * HE3 LYS 80 + HA LYS 80 OK 88 100 - 88 - 6.5=42, 1037/2.9=16...(23) HB2 HIS 51 - HA LYS 380 lone 4 76 - 5 - ~2045=1 HB2 HIS 51 - HA LYS 80 lone 4 76 - 5 - ~2045=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 - 4.1=100 HA LYS 80 + HG3 LYS 380 OK 92 100 - 92 - 730=17, 283/1.8=15...(32) HA ARG 66 - HG3 LYS 380 OK 20 97 - 21 - 3.6/2890=4, 182/2.9=2...(9) HA ARG 66 - HG3 LYS 80 OK 20 97 - 20 - 3.6/2890=4, 182/3.0=2...(9) HA LEU 62 - HG3 LYS 380 OK 14 98 - 14 - 741/2.5=1, 738/1.8=1...(5) HA LEU 62 - HG3 LYS 80 OK 14 98 - 14 - 738/1.8=1, 741/2.5=1...(5) HA LEU 45 - HG3 LYS 380 OK 13 65 - 19 - 3.0/2854=3, 4.3/2883=2...(10) HA LEU 45 - HG3 LYS 80 OK 12 65 - 19 - 3.0/2854=3, 4.3/2883=2...(10) HD2 PRO 97 - HG3 LYS 380 OK 12 63 - 19 - 2.3/2882=4, ~3394=4...(5) HD2 PRO 97 - HG3 LYS 80 OK 11 63 - 18 - 2.3/2882=4, ~3394=4...(5) HA LEU 84 - HG3 LYS 380 poor 8 65 - 12 - 2.5/2854=1, 1639/8123=1...(5) HA LEU 84 - HG3 LYS 80 poor 7 65 - 11 - 1639/8123=1, 2.5/2854=1 HD3 PRO 112 - HG3 LYS 380 lone 7 90 - 7 - ~2879=1 HD3 PRO 112 - HG3 LYS 80 lone 7 90 - 7 - ~2879=1 HA GLU 113 - HG3 LYS 380 lone 5 99 - 6 - HA GLU 113 - HG3 LYS 80 lone 5 99 - 5 - HA3 GLY 94 - HG3 LYS 380 lone 4 100 - 4 - HA3 GLY 94 - HG3 LYS 80 lone 4 100 - 4 - HA VAL 104 - HG3 LYS 380 lone 3 99 - 3 - HA VAL 104 - HG3 LYS 80 lone 3 99 - 3 - HD3 PRO 58 - HG3 LYS 380 lone 2 71 - 2 - HD3 PRO 58 - HG3 LYS 80 lone 2 71 - 2 - HA2 GLY 110 - HG3 LYS 380 lone 1 60 - 1 - HA2 GLY 110 - HG3 LYS 80 lone 1 60 - 1 - 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 - 4.1=100 HA LYS 80 + HG2 LYS 380 OK 92 100 - 92 - 283=16, 730/1.8=16...(28) HA ARG 66 - HG2 LYS 380 OK 19 97 - 19 - 182/2.9=2, 737/1.8=2...(11) HA ARG 66 - HG2 LYS 80 OK 19 97 - 19 - 182/3.0=2, 737/1.8=2...(11) HA LEU 45 - HG2 LYS 380 OK 16 65 - 24 - 3.0/47=3, 3.0/42=2...(14) HA LEU 45 - HG2 LYS 80 OK 16 65 - 24 - 3.0/47=3, 3.0/42=2...(13) HA LEU 62 - HG2 LYS 380 OK 15 98 - 15 - 737/1.8=2, 741/2.5=2...(6) HA LEU 62 - HG2 LYS 80 OK 15 98 - 15 - 737/1.8=2, 741/2.5=2...(6) HD2 PRO 97 - HG2 LYS 380 OK 12 63 - 19 - 3.0/3394=6, ~2882=3...(6) HD2 PRO 97 - HG2 LYS 80 OK 12 63 - 19 - 3.0/3394=6, ~2882=3...(6) HD3 PRO 112 - HG2 LYS 380 lone 7 90 - 7 - ~2879=1 HD3 PRO 112 - HG2 LYS 80 lone 6 90 - 7 - ~2879=1 HA LEU 84 - HG2 LYS 380 lone 6 65 - 10 - 739/2.9=1, 740/2.9=1 HA LEU 84 - HG2 LYS 80 lone 6 65 - 9 - 739/3.0=1 HA GLU 113 - HG2 LYS 380 lone 5 99 - 5 - HA GLU 113 - HG2 LYS 80 lone 5 99 - 5 - HA3 GLY 94 - HG2 LYS 380 lone 5 100 - 5 - HA3 GLY 94 - HG2 LYS 80 lone 5 100 - 5 - HA VAL 104 - HG2 LYS 380 lone 2 99 - 2 - HA VAL 104 - HG2 LYS 80 lone 2 99 - 2 - HD3 PRO 58 - HG2 LYS 380 lone 1 71 - 2 - HD3 PRO 58 - HG2 LYS 80 lone 1 71 - 2 - HA2 GLY 110 - HG2 LYS 380 lone 1 60 - 1 - HA2 GLY 110 - HG2 LYS 80 lone 1 60 - 1 - 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=19, 3.0/2886=14...(38) HA ARG 66 - HB3 LYS 380 OK 23 97 - 24 - 2.5/2850=3, 182/1.8=3...(12) HA ARG 66 - HB3 LYS 80 OK 23 97 - 24 - 2.5/2850=3, 182/1.8=3...(13) HA LEU 45 - HB3 LYS 380 OK 14 65 - 22 - 4.0/2849=3, 4.3/2887=3...(10) HA LEU 62 - HB3 LYS 380 OK 14 98 - 14 - 740/1.8=2, 741/3.2=1...(5) HA LEU 45 - HB3 LYS 80 OK 14 65 - 21 - 4.0/2849=3, 4.3/2887=3...(10) HA LEU 62 - HB3 LYS 80 OK 14 98 - 14 - 740/1.8=2, 741/3.3=1...(5) HA LEU 84 - HB3 LYS 380 OK 13 65 - 20 - ~2904=5, ~8248=2...(8) HA LEU 84 - HB3 LYS 80 OK 12 65 - 19 - ~2904=4, ~8248=2...(8) HD2 PRO 97 - HB3 LYS 380 poor 8 63 - 14 - ~3394=3, ~2882=2...(4) HD2 PRO 97 - HB3 LYS 80 poor 8 63 - 13 - ~3394=3, ~2882=2...(4) HA GLU 113 - HB3 LYS 380 lone 7 99 - 8 - 3825/4.7=2 HA GLU 113 - HB3 LYS 80 lone 7 99 - 7 - 3825/4.7=2 HD3 PRO 112 - HB3 LYS 380 lone 6 90 - 7 - HD3 PRO 112 - HB3 LYS 80 lone 6 90 - 7 - HA3 GLY 94 - HB3 LYS 380 lone 4 100 - 4 - HA3 GLY 94 - HB3 LYS 80 lone 4 100 - 4 - HA VAL 104 - HB3 LYS 380 lone 2 99 - 2 - HA VAL 104 - HB3 LYS 80 lone 2 99 - 2 - HD3 PRO 58 - HB3 LYS 380 lone 1 71 - 2 - HD3 PRO 58 - HB3 LYS 80 lone 1 71 - 2 - HA2 GLY 110 - HB3 LYS 380 lone 1 60 - 1 - HA2 GLY 110 - HB3 LYS 80 lone 1 60 - 1 - 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 - 729/1.8=17, 282=15...(37) HA ARG 66 - HB2 LYS 380 OK 29 97 - 30 - 182=3, 739/1.8=2...(16) HA ARG 66 - HB2 LYS 80 OK 28 97 - 29 - 182=3, 739/1.8=2...(16) HA LEU 62 - HB2 LYS 380 OK 19 98 - 19 - 4.0/8302=2, 4.0/8209=2...(7) HA LEU 62 - HB2 LYS 80 OK 18 98 - 19 - 4.0/8302=2, 4.0/8209=2...(7) HA LEU 45 - HB2 LYS 380 OK 15 65 - 23 - 4.0/2860=3, 4.3/288=3...(10) HA LEU 45 - HB2 LYS 80 OK 15 65 - 23 - 4.0/2860=3, 4.3/288=3...(10) HA LEU 84 - HB2 LYS 380 OK 14 65 - 21 - ~2904=5, 4.0/2860=2...(9) HA LEU 84 - HB2 LYS 80 OK 13 65 - 19 - ~2904=4, 4.0/2860=2...(8) HD2 PRO 97 - HB2 LYS 380 OK 10 63 - 16 - ~3394=3, ~2882=2...(4) HD2 PRO 97 - HB2 LYS 80 poor 10 63 - 16 - ~3394=3, ~2882=2...(4) HA GLU 113 - HB2 LYS 380 lone 9 99 - 9 - 3825/4.7=2 HA GLU 113 - HB2 LYS 80 lone 9 99 - 9 - 3825/4.7=2 HD3 PRO 112 - HB2 LYS 380 lone 8 90 - 9 - HD3 PRO 112 - HB2 LYS 80 lone 8 90 - 9 - HA3 GLY 94 - HB2 LYS 380 lone 5 100 - 5 - HA3 GLY 94 - HB2 LYS 80 lone 5 100 - 5 - HA VAL 104 - HB2 LYS 380 lone 3 99 - 3 - HA VAL 104 - HB2 LYS 80 lone 3 99 - 3 - HD3 PRO 58 - HB2 LYS 380 lone 2 71 - 2 - HD3 PRO 58 - HB2 LYS 80 lone 2 71 - 2 - HA2 GLY 110 - HB2 LYS 380 lone 1 60 - 2 - HA2 GLY 110 - HB2 LYS 80 lone 1 60 - 2 - 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 99 100 - 99 - 4.4=99 HA LYS 80 + QD LYS 380 OK 96 100 - 96 - 731/2.5=14, 730/2.5=14...(38) HA ARG 66 - QD LYS 380 OK 24 97 - 25 - 184/2.5=2, 182/3.2=2...(15) HA ARG 66 - QD LYS 80 OK 24 97 - 24 - 184/2.5=2, 182/3.3=2...(15) HA LEU 62 - QD LYS 380 OK 18 98 - 18 - 286/3.2=1, 737/2.5=1...(6) HA LEU 62 - QD LYS 80 OK 17 98 - 17 - 737/2.5=1, 286/3.3=1...(6) HA LEU 45 - QD LYS 380 OK 15 65 - 23 - 4.0/2853=4, 3.0/45=2...(13) HA LEU 45 - QD LYS 80 OK 15 65 - 23 - 4.0/2853=4, 3.0/45=2...(9) HD2 PRO 97 - QD LYS 380 OK 12 63 - 20 - 2.3/2879=5, ~3394=3...(8) HD2 PRO 97 - QD LYS 80 OK 12 63 - 19 - 2.3/2879=5, ~3394=3...(8) HD3 PRO 112 - QD LYS 380 poor 9 90 - 10 - 3.0/2879=2, ~2873=1, ~2874=1 HD3 PRO 112 - QD LYS 80 lone 9 90 - 10 - 3.0/2879=2, ~2873=1, ~2874=1 HA LEU 84 - QD LYS 380 poor 8 65 - 13 - 4.0/2853=2, 739/3.2=1 HA LEU 84 - QD LYS 80 poor 8 65 - 12 - 4.0/2853=2 HA GLU 113 - QD LYS 380 lone 5 99 - 5 - HA GLU 113 - QD LYS 80 lone 5 99 - 5 - HA3 GLY 94 - QD LYS 380 lone 5 100 - 5 - HA3 GLY 94 - QD LYS 80 lone 4 100 - 4 - HA VAL 104 - QD LYS 380 lone 2 99 - 2 - HA VAL 104 - QD LYS 80 lone 2 99 - 2 - HD3 PRO 58 - QD LYS 380 lone 1 71 - 2 - HD3 PRO 58 - QD LYS 80 lone 1 71 - 2 - HA2 GLY 110 - QD LYS 380 lone 1 60 - 2 - HA2 GLY 110 - QD LYS 80 lone 1 60 - 2 - 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 96 100 - 97 - 731=25, 2.9/1037=20...(28) * HA LYS 80 + HE3 LYS 80 OK 93 100 - 93 - 6.5=56, 2.9/1037=19...(21) HA ARG 66 - HE3 LYS 380 OK 28 97 - 29 - 184/1.8=4, 741/2.5=3...(14) HA ARG 66 - HE3 LYS 80 OK 28 97 - 28 - 184/1.8=4, 741/2.5=3...(14) HA LEU 62 - HE3 LYS 380 OK 16 98 - 16 - 741/2.5=2, 727/1.8=2...(7) HA LEU 62 - HE3 LYS 80 OK 15 98 - 16 - 727/1.8=2, 741/2.5=2...(7) HA LEU 45 - HE3 LYS 380 OK 12 65 - 19 - 4.3/2863=3, 3.0/2862=2...(10) HA LEU 45 - HE3 LYS 80 OK 12 65 - 19 - 4.3/2863=3, 3.0/2862=2...(10) HD3 PRO 112 - HE3 LYS 380 OK 12 90 - 13 - 3.0/2873=3, ~2874=2...(5) HD3 PRO 112 - HE3 LYS 80 OK 11 90 - 12 - 3.0/2873=3, ~2874=2...(5) HD2 PRO 97 - HE3 LYS 380 OK 11 63 - 17 - ~2879=4, 2.3/2873=3...(7) HD2 PRO 97 - HE3 LYS 80 OK 10 63 - 16 - ~2879=4, 2.3/2873=3...(7) HA LEU 84 - HE3 LYS 380 poor 8 65 - 12 - 2.5/2862=1, 739/5.3=1 HA LEU 84 - HE3 LYS 80 poor 7 65 - 11 - 1639/8126=1, 739/4.8=1 HA GLU 113 - HE3 LYS 380 lone 6 99 - 6 - HA GLU 113 - HE3 LYS 80 lone 6 99 - 6 - HA3 GLY 94 - HE3 LYS 380 lone 6 100 - 6 - HA3 GLY 94 - HE3 LYS 80 lone 6 100 - 6 - HA VAL 104 - HE3 LYS 380 lone 3 99 - 3 - HA VAL 104 - HE3 LYS 80 lone 3 99 - 3 - HD3 PRO 58 - HE3 LYS 380 lone 2 71 - 3 - HD3 PRO 58 - HE3 LYS 80 lone 2 71 - 3 - HA2 GLY 110 - HE3 LYS 380 lone 2 60 - 3 - HA2 GLY 110 - HE3 LYS 80 lone 2 60 - 3 - 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 HG LEU 62 + HA LEU 62 OK 72 82 - 87 - 3.7=78, 884/2.9=7...(14) HB3 LEU 45 + HA LEU 345 OK 64 100 - 64 - 755=6, 1869/3.6=5...(35) HG LEU 62 + HA LEU 362 OK 57 82 - 69 - 2283/2.9=9, 884/3.0=7...(31) HG LEU 62 - HA LEU 345 OK 28 100 - 28 - 2281/3.0=2, 687/2.9=2...(15) HG LEU 62 - HA LEU 45 OK 28 100 - 28 - 2281/3.0=2, 687/3.0=2...(15) HB3 LEU 45 - HA LEU 362 OK 26 83 - 32 - 884/3.0=3, 755=3...(13) HB3 LEU 45 - HA LEU 62 OK 26 83 - 31 - 884/2.9=3, 755=3...(13) HB3 LEU 93 - HA LEU 45 OK 21 81 - 26 - 871=2, 1.8/392=2...(11) HB3 LEU 93 - HA LEU 345 OK 21 81 - 26 - 871=2, 1.8/392=2...(11) QB ALA 115 - HA LEU 362 OK 13 71 - 18 - 1678/3.8=4, 1682/2.9=3...(5) QB ALA 115 - HA LEU 62 OK 12 71 - 17 - 1678/4.0=4, 1682/3.0=3...(4) HB3 LEU 93 - HA LEU 362 poor 9 60 - 15 - 884/3.0=1, ~3281=1 HB3 LEU 93 - HA LEU 62 poor 9 60 - 15 - 884/2.9=1, ~3281=1 QB ALA 115 - HA LEU 45 lone 4 92 - 4 - QB ALA 115 - HA LEU 345 lone 4 92 - 4 - ?HB3 LEU 73 - HA LEU 45 lone 1 78 - 1 - ?HB3 LEU 73 - HA LEU 345 lone 1 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 62 100 - 63 - 1.8/755=5, 685/2.9=5...(36) HB2 LEU 62 + HA LEU 362 OK 58 82 - 70 - 2286/2.9=6, 883/3.0=6...(39) HB2 LEU 62 - HA LEU 345 OK 32 100 - 32 - 45/3.0=3, 685/2.9=2...(13) HB2 LEU 62 - HA LEU 45 OK 31 100 - 31 - 45/3.0=3, 685/3.0=2...(13) HB2 LEU 45 - HA LEU 362 OK 29 83 - 35 - 883/3.0=3, 2286/2.9=3...(15) HB2 LEU 45 - HA LEU 62 OK 28 83 - 34 - 883/2.9=3, 2286/3.0=3...(15) QB LEU 84 - HA LEU 345 OK 25 100 - 25 - 8247/4.0=5, 319=4...(8) QB LEU 84 - HA LEU 45 OK 25 100 - 25 - 8247/4.0=5, 319=4...(8) QB LEU 84 - HA LEU 362 OK 17 83 - 20 - 319=3, 2939/3.8=2...(9) QB LEU 84 - HA LEU 62 OK 16 83 - 19 - 319=3, 2939/4.0=2...(8) HG LEU 89 - HA LEU 345 OK 15 73 - 20 - 2.1/764=2, 2.1/749=2...(8) HG LEU 89 - HA LEU 45 OK 15 73 - 20 - 2.1/764=2, 2.1/749=2...(8) QD LYS 80 - HA LEU 345 OK 13 93 - 14 - 2853/4.0=2, 45/3.0=1, 2.5/748=1 QD LYS 80 - HA LEU 45 OK 13 93 - 13 - 2853/4.0=2, 45/3.0=1 QB ARG 48 - HA LEU 345 poor 8 65 - 12 - 3.2/1958=5, 4.0/759=4 HG LEU 89 - HA LEU 362 poor 7 54 - 14 - 2.1/764=1, 2.1/749=1 QD LYS 80 - HA LEU 362 lone 7 72 - 10 - QB ARG 48 - HA LEU 45 poor 7 65 - 11 - 3.2/1958=5, 4.0/759=3 HG LEU 89 - HA LEU 62 poor 7 54 - 13 - 2.1/764=1 QD LYS 80 - HA LEU 62 lone 7 72 - 9 - QE MET 83 - HA LEU 362 lone 6 66 - 9 - 1639=2, 1635/3.8=2 QE MET 83 - HA LEU 62 lone 6 66 - 9 - 1639=2, 1635/4.0=1 HB2 LEU 86 - HA LEU 362 lone 5 79 - 7 - HB2 LEU 86 - HA LEU 62 lone 5 79 - 7 - QE MET 83 - HA LEU 345 lone 5 87 - 6 - QE MET 83 - HA LEU 45 lone 5 87 - 6 - HG3 PRO 109 - HA LEU 362 lone 5 80 - 6 - HB2 LEU 86 - HA LEU 345 lone 5 98 - 5 - 4.3/1956=1 HB2 LEU 86 - HA LEU 45 lone 5 98 - 5 - 4.3/1956=1 HG3 PRO 109 - HA LEU 62 lone 5 80 - 6 - HG2 ARG 70 - HA LEU 345 lone 3 97 - 3 - HG2 ARG 70 - HA LEU 45 lone 3 97 - 3 - 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 1 95 - 1 - HG3 ARG 103 - HA LEU 345 lone 1 96 - 1 - HG3 ARG 103 - HA LEU 45 lone 1 96 - 1 - HB2 ARG 108 - HA LEU 362 lone 1 79 - 2 - HB2 ARG 108 - HA LEU 62 lone 1 79 - 2 - HB2 ARG 108 - HA LEU 345 lone 1 99 - 1 - HB2 ARG 108 - HA LEU 45 lone 1 99 - 1 - HG2 ARG 78 - HA LEU 362 lone 1 74 - 2 - HG2 ARG 78 - HA LEU 45 lone 1 95 - 1 - HG2 ARG 78 - HA LEU 62 lone 1 74 - 1 - QB ARG 48 - HA LEU 362 lone 1 47 - 2 - QB ARG 48 - HA LEU 62 lone 1 47 - 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 - 0 - HG3 ARG 123 - HA LEU 345 lone 1 100 - 0 - ?HB3 LEU 73 - HA LEU 45 lone 0 28 - 0 - ?HB3 LEU 73 - HA LEU 345 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): 2 out of 32 assignments used, quality = 0.95: * HG LEU 45 + HA LEU 45 OK 85 100 - 85 - 4.3=62, 1949/3.0=9...(21) HG LEU 45 + HA LEU 345 OK 67 100 - 67 - 1949/2.9=7, 758=7...(32) QB ALA 43 - HA LEU 345 OK 36 99 - 37 - 1653/3.6=7, ~1868=5...(12) QB ALA 43 - HA LEU 45 OK 36 99 - 36 - 1653/3.6=7, ~1868=5...(11) HG LEU 45 - HA LEU 362 OK 25 83 - 31 - 1949/3.0=3, 758=3...(16) HG LEU 45 - HA LEU 62 OK 25 83 - 30 - 1949/2.9=3, 758=3...(15) HG2 LYS 80 - HA LEU 345 OK 15 99 - 16 - 47/3.0=2, 42/3.0=2...(6) HG2 LYS 80 - HA LEU 45 OK 15 99 - 15 - 47/3.0=2, 42/3.0=2...(6) QB ALA 95 - HA LEU 345 OK 14 100 - 14 - 8173/4.8=4, 686/2.9=2, ~130=1 QG ARG 48 - HA LEU 345 OK 14 100 - 14 - 4.3/1958=5, 4.2/759=4 QG ARG 48 - HA LEU 45 OK 12 100 - 12 - 4.3/1958=4, 4.2/759=4 QB ALA 95 - HA LEU 45 lone 10 100 - 10 - 686/3.0=2, ~130=1 QB ALA 95 - HA LEU 362 lone 8 82 - 9 - 1726/3.0=1, 3310/4.9=1 HG2 LYS 80 - HA LEU 362 lone 7 80 - 9 - QB ALA 95 - HA LEU 62 lone 7 82 - 8 - 1726/2.9=1 HG2 LYS 80 - HA LEU 62 lone 7 80 - 8 - QB ALA 43 - HA LEU 362 lone 3 81 - 4 - QB ALA 43 - HA LEU 62 lone 3 81 - 3 - QG ARG 66 - HA LEU 62 lone 3 54 - 5 - 4.3/2293=2 QG ARG 66 - HA LEU 362 lone 3 54 - 5 - 4.3/2293=2 QG ARG 48 - HA LEU 362 lone 2 82 - 2 - QG ARG 48 - HA LEU 62 lone 2 82 - 2 - QG ARG 74 - HA LEU 345 lone 1 60 - 2 - QG ARG 74 - HA LEU 45 lone 1 60 - 2 - QG ARG 66 - HA LEU 345 lone 1 73 - 1 - QG ARG 66 - HA LEU 45 lone 1 73 - 1 - QG ARG 74 - HA LEU 362 lone 1 43 - 2 - QG ARG 74 - HA LEU 62 lone 1 43 - 1 - ?HB3 LEU 73 - HA LEU 45 lone 0 46 - 0 - ?HB3 LEU 73 - HA LEU 345 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=84, 688/3.0=12...(19) QD1 LEU 45 + HA LEU 345 OK 69 100 - 69 - 688/2.9=10, 1947/3.0=8...(30) QD1 LEU 45 - HA LEU 362 OK 27 83 - 33 - 761=3, 1950/3.0=3...(19) QD1 LEU 45 - HA LEU 62 OK 27 83 - 33 - 761=3, 1950/2.9=3...(19) QD1 LEU 89 - HA LEU 345 OK 26 100 - 26 - 1947/3.0=3, 1938/3.7=3...(10) QD2 LEU 93 - HA LEU 345 OK 25 78 - 32 - 3266/3.0=3, 881=3...(16) QD1 LEU 89 - HA LEU 45 OK 25 100 - 25 - 1947/3.0=3, 688/3.0=2...(9) QD2 LEU 93 - HA LEU 45 OK 25 78 - 32 - 3266/3.0=3, 881=3...(16) QD1 LEU 89 - HA LEU 362 OK 16 82 - 19 - 4.8/411=2, 2.1/764=1...(5) QD1 LEU 89 - HA LEU 62 OK 15 82 - 18 - 4.8/411=2, 2.1/764=1...(5) QD2 LEU 93 - HA LEU 62 OK 12 58 - 21 - 3294/2.9=2, 3266/3.0=2...(10) QD2 LEU 93 - HA LEU 362 OK 12 58 - 21 - 3294/3.0=2, 3266/2.9=2...(10) HG LEU 73 - HA LEU 362 OK 11 45 - 24 - ~1781=6, ~2284=3...(7) HG LEU 73 - HA LEU 62 OK 10 45 - 23 - ~1781=6, ~2284=2...(6) HG LEU 73 - HA LEU 345 poor 8 63 - 12 - ~691=6, 2.1/1923=1 HG LEU 73 - HA LEU 45 poor 7 63 - 11 - ~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 74 100 - 74 - 4.0=48, 1942/3.0=9...(19) QD2 LEU 45 + HA LEU 345 OK 52 100 - 53 - 764=7, 1942/3.0=5...(26) QD2 LEU 45 + HA LEU 362 OK 20 83 - 24 - 764=3, 1953/3.0=2...(10) QD2 LEU 45 + HA LEU 62 OK 20 83 - 24 - 764=3, 1953/2.9=2...(9) QD2 LEU 89 - HA LEU 345 OK 18 99 - 18 - 764=2, 1942/3.0=2...(5) QD1 LEU 84 - HA LEU 345 OK 18 97 - 18 - 816=4, 8320/3.6=3...(5) QD1 LEU 84 - HA LEU 45 OK 17 97 - 18 - 816=4, 8320/3.6=3...(5) QD2 LEU 89 - HA LEU 45 OK 17 99 - 18 - 764=2, 1942/3.0=2...(5) QD1 LEU 87 - HA LEU 345 OK 13 97 - 13 - 3123=3, 2.1/3124=2, 2.1/3128=1 QD1 LEU 87 - HA LEU 45 OK 12 97 - 13 - 3123=3, 2.1/3124=2, 2.1/3128=1 QD1 LEU 65 - HA LEU 362 OK 13 54 - 23 - 2361/3.8=3, ~8294=2...(12) QD1 LEU 65 - HA LEU 62 OK 12 54 - 22 - ~8294=2, 2361/4.0=2...(10) QD1 LEU 84 - HA LEU 362 OK 12 78 - 15 - 816=3, 2997/3.8=3...(5) QD2 LEU 89 - HA LEU 362 OK 12 79 - 15 - 764=2, 4.8/411=1 QD1 LEU 87 - HA LEU 362 OK 11 78 - 14 - 3123=3, 3115/3.8=2...(6) QD2 LEU 89 - HA LEU 62 OK 11 79 - 14 - 764=1, 4.8/411=1 QD1 LEU 84 - HA LEU 62 OK 11 78 - 14 - 816=3, 2997/4.0=2...(4) QD1 LEU 87 - HA LEU 62 poor 10 78 - 13 - 3123=2, 3115/4.0=2...(4) QD1 LEU 65 - HA LEU 345 lone 5 73 - 7 - QD1 LEU 65 - HA LEU 45 lone 5 73 - 7 - ?HB3 LEU 73 - HA LEU 362 lone 3 74 - 4 - ?HB3 LEU 73 - HA LEU 62 lone 2 74 - 3 - ?HB3 LEU 73 - HA LEU 345 lone 2 95 - 2 - ?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 68 100 - 68 - 755/1.8=6, 3.0/685=6...(38) HA LEU 62 + HB2 LEU 362 OK 66 86 - 77 - 2287/1.8=8, 3.0/2286=7...(41) HA LEU 45 - HB2 LEU 362 OK 37 100 - 37 - 3.0/45=3, 2287/1.8=3...(16) HA LEU 45 - HB2 LEU 62 OK 36 100 - 36 - 3.0/45=3, 2287/1.8=3...(16) HA LEU 62 - HB2 LEU 345 OK 33 87 - 38 - 2.9/883=3, 3.0/2286=3...(19) HA LEU 62 - HB2 LEU 45 OK 32 87 - 37 - 2.9/883=3, 3.0/2286=3...(19) HA LEU 93 - HB2 LEU 345 OK 30 97 - 31 - 3274/2.9=4, 4.0/3270=3...(12) HA LEU 93 - HB2 LEU 45 OK 30 97 - 31 - 3274/3.0=4, 4.0/3270=3...(11) HA LEU 84 - HB2 LEU 345 OK 22 100 - 22 - ~8247=3, 316=2...(8) HA LEU 84 - HB2 LEU 45 OK 22 100 - 22 - ~8247=3, 316=2...(8) HA LEU 93 - HB2 LEU 362 OK 19 96 - 20 - ~1173=2, 1867/3.6=2...(9) HA LEU 84 - HB2 LEU 362 OK 19 100 - 19 - 2940/3.1=3, 316=2...(6) HA LEU 93 - HB2 LEU 62 OK 18 96 - 19 - ~1173=2, 4.0/3270=2...(9) HA LEU 84 - HB2 LEU 62 OK 18 100 - 18 - 2940/3.1=3, 316=2...(5) HA LYS 80 - HB2 LEU 345 OK 13 65 - 20 - 3.0/289=2, 3.0/2851=2...(11) HA LYS 80 - HB2 LEU 45 OK 13 65 - 20 - 3.0/289=2, 3.0/2851=2...(11) HA2 GLY 94 - HB2 LEU 362 OK 10 99 - 10 - 3305/3.6=1, 943/2.9=1 HA2 GLY 94 - HB2 LEU 62 OK 10 99 - 10 - 3305/4.0=1, 943/3.0=1 HA2 GLY 94 - HB2 LEU 45 lone 10 99 - 10 - 755/1.8=1 HA2 GLY 94 - HB2 LEU 345 lone 10 99 - 10 - 755/1.8=1 HA LYS 80 - HB2 LEU 362 poor 8 65 - 12 - 284=1, 3.0/289=1 HA LYS 80 - HB2 LEU 62 poor 7 65 - 11 - HA3 GLY 94 - HB2 LEU 362 lone 7 70 - 9 - 3309/3.6=1 HA3 GLY 94 - HB2 LEU 62 lone 6 70 - 9 - 3309/4.0=1 HA3 GLY 94 - HB2 LEU 45 lone 6 71 - 8 - HA3 GLY 94 - HB2 LEU 345 lone 6 71 - 8 - 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 73 100 - 73 - 3.6/1869=7, 746=6...(39) HA LEU 93 - HB3 LEU 345 OK 35 97 - 36 - 3274/2.9=4, 875=3...(12) HA LEU 93 - HB3 LEU 45 OK 35 97 - 36 - 3274/3.0=5, 875=3...(12) HA LEU 62 - HB3 LEU 345 OK 33 87 - 38 - 2.9/884=4, 3.0/45=3...(18) HA LEU 62 - HB3 LEU 45 OK 32 87 - 37 - 2.9/884=4, 3.0/45=3...(17) HA LEU 84 - HB3 LEU 345 OK 22 100 - 22 - ~8247=4, 2.5/45=2...(10) HA LEU 84 - HB3 LEU 45 OK 22 100 - 22 - ~8247=4, 2.5/45=2...(10) HA2 GLY 94 - HB3 LEU 45 OK 12 99 - 12 - 4.9/875=1, ~1177=1 HA2 GLY 94 - HB3 LEU 345 OK 12 99 - 12 - 4.9/875=1 HA LYS 80 - HB3 LEU 345 OK 12 65 - 18 - 283/2.9=2, 2861/3.1=2...(11) HA LYS 80 - HB3 LEU 45 OK 11 65 - 17 - 283/3.0=2, 2861/3.1=2...(10) HA3 GLY 94 - HB3 LEU 45 poor 7 71 - 10 - 4.9/875=1, ~1177=1 HA3 GLY 94 - HB3 LEU 345 lone 7 71 - 10 - 4.9/875=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 = 0.98: * HA LEU 45 + HG LEU 45 OK 94 100 - 94 - 4.3=80, 3.0/1949=10...(21) HA LEU 45 + HG LEU 345 OK 74 100 - 74 - 3.0/1949=9, 748=8...(33) HA LEU 93 - HG LEU 45 OK 32 97 - 33 - 3274=8, 391/2.1=3...(17) HA LEU 93 - HG LEU 345 OK 32 97 - 33 - 3274=7, 391/2.1=3...(17) HA LEU 62 - HG LEU 345 OK 31 87 - 35 - 2.9/1949=3, 748=3...(18) HA LEU 62 - HG LEU 45 OK 30 87 - 35 - 2.9/1949=3, 748=3...(18) HA LEU 84 - HG LEU 345 OK 22 100 - 22 - ~8247=6, 318/2.1=3...(8) HA LEU 84 - HG LEU 45 OK 22 100 - 22 - ~8247=6, 318/2.1=3...(8) HA LYS 80 - HG LEU 345 OK 16 65 - 24 - 3.0/288=3, 3.0/2887=3...(8) HA LYS 80 - HG LEU 45 OK 16 65 - 24 - 3.0/2887=3, 3.0/288=3...(8) HA2 GLY 94 - HG LEU 45 OK 14 99 - 14 - 4.9/3274=3, 2.9/1177=3 HA2 GLY 94 - HG LEU 345 OK 14 99 - 14 - 4.9/3274=3, 2.9/1177=2 HA3 GLY 94 - HG LEU 45 poor 9 71 - 13 - 4.9/3274=3, 2.9/1177=3 HA3 GLY 94 - HG LEU 345 poor 9 71 - 13 - 4.9/3274=3, 2.9/1177=2 HA LEU 84 - QG ARG 374 lone 2 60 - 3 - HA LEU 84 - QG ARG 74 lone 2 60 - 3 - HA LEU 45 - QG ARG 374 lone 1 60 - 2 - HA LEU 45 - QG ARG 74 lone 1 60 - 2 - HA LEU 93 - QG ARG 74 lone 1 54 - 2 - HA LEU 93 - QG ARG 374 lone 1 54 - 2 - HA2 GLY 94 - QG ARG 74 lone 1 58 - 1 - HA2 GLY 94 - QG ARG 374 lone 1 58 - 1 - HA LEU 62 - QG ARG 374 lone 1 46 - 2 - HA LEU 62 - QG ARG 74 lone 1 46 - 2 - HA3 GLY 94 - QG ARG 74 lone 0 35 - 1 - HA3 GLY 94 - QG ARG 374 lone 0 35 - 1 - 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=80, 3.0/688=12...(19) HA LEU 45 + QD1 LEU 345 OK 67 100 - 67 - 3.0/688=9, 749=8...(29) HA LEU 93 - QD1 LEU 45 OK 27 97 - 28 - 3274/2.1=5, 391=3...(10) HA LEU 62 - QD1 LEU 45 OK 27 87 - 32 - 749=3, 2.9/1950=3...(18) HA LEU 62 - QD1 LEU 345 OK 27 87 - 31 - 749=3, 2.9/1950=3...(18) HA LEU 93 - QD1 LEU 345 OK 27 97 - 28 - 3274/2.1=5, 391=3...(11) HA LEU 84 - QD1 LEU 45 OK 23 100 - 23 - 2.5/8247=8, 318/2.1=2...(7) HA LEU 84 - QD1 LEU 345 OK 23 100 - 23 - 2.5/8247=8, 318/2.1=2...(7) HA LEU 45 - QD1 LEU 389 OK 16 61 - 26 - 3.0/1947=3, 749=3...(10) HA LEU 45 - QD1 LEU 89 OK 16 61 - 25 - 3.0/1947=3, 749=3...(9) HA LYS 80 - QD1 LEU 345 OK 11 65 - 17 - 283/2.1=2, ~2860=2...(8) HA LYS 80 - QD1 LEU 45 OK 11 65 - 16 - ~2860=2, 283/2.1=2...(8) HA2 GLY 94 - QD1 LEU 45 OK 11 99 - 11 - ~1177=1, 758/2.1=1, 4.9/391=1 HA2 GLY 94 - QD1 LEU 345 OK 10 99 - 10 - ~1177=1, 4.9/391=1, 758/2.1=1 HA LEU 84 - QD1 LEU 389 poor 10 61 - 16 - 2.5/8247=5, 318/2.1=2...(4) HA LEU 84 - QD1 LEU 89 poor 10 61 - 16 - 2.5/8247=5, 318/2.1=2...(4) HA LEU 62 - QD1 LEU 389 poor 8 47 - 18 - 411/4.4=2, 749=2...(4) HA LEU 62 - QD1 LEU 89 poor 8 47 - 17 - 411/4.8=2, 749=2...(4) HA3 GLY 94 - QD1 LEU 45 lone 6 71 - 9 - ~1177=1, 4.9/391=1 HA3 GLY 94 - QD1 LEU 345 lone 6 71 - 9 - ~1177=1, 4.9/391=1 HA LEU 93 - QD1 LEU 389 lone 3 56 - 6 - HA LEU 93 - QD1 LEU 89 lone 3 56 - 6 - HA2 GLY 94 - QD1 LEU 389 lone 2 59 - 4 - HA2 GLY 94 - QD1 LEU 89 lone 2 59 - 4 - HA LYS 80 - QD1 LEU 389 lone 1 33 - 4 - HA LYS 80 - QD1 LEU 89 lone 1 33 - 4 - HA3 GLY 94 - QD1 LEU 389 lone 1 36 - 4 - HA3 GLY 94 - QD1 LEU 89 lone 1 36 - 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 64 100 - 64 - 4.0=38, 3.0/1942=8...(17) HA LEU 45 + QD2 LEU 345 OK 45 100 - 45 - 750=6, 3.0/1942=4...(24) HA LEU 62 + QD2 LEU 345 OK 17 87 - 20 - 750=2, 2.9/1953=1...(6) HA LEU 62 + QD2 LEU 45 OK 17 87 - 20 - 750=2, 2.9/1953=1...(6) HA LEU 84 + QD2 LEU 45 OK 15 100 - 15 - ~8247=3, 318=2...(5) HA LEU 45 - QD2 LEU 389 OK 15 98 - 15 - 750=2, 3.0/1942=2...(4) HA LEU 84 - QD2 LEU 345 OK 15 100 - 15 - ~8247=3, 318=2...(5) HA LEU 45 - QD2 LEU 89 OK 15 98 - 15 - 750=2, 3.0/1942=2...(4) HA LEU 93 - QD2 LEU 45 OK 14 97 - 15 - 3274/2.1=3, 391/2.1=2...(4) HA LEU 93 - QD2 LEU 345 OK 14 97 - 14 - 3274/2.1=3, 391/2.1=2, 755/3.1=1 HA LEU 84 - QD2 LEU 389 OK 11 98 - 11 - ~8247=2, 318=2, 2.5/322=1 HA LEU 84 - QD2 LEU 89 OK 11 98 - 11 - ~8247=2, 318=2, 2.5/322=1 HA LEU 62 - QD2 LEU 389 OK 10 83 - 12 - 750=1, 411/4.4=1 HA LEU 62 - QD2 LEU 89 poor 9 83 - 11 - 750=1, 411/4.8=1 HA LYS 80 - QD2 LEU 345 poor 9 65 - 13 - 3.0/2860=2, 3.0/2849=1...(4) HA LYS 80 - QD2 LEU 45 poor 9 65 - 13 - 3.0/2860=2, 3.0/2849=1...(4) HA2 GLY 94 - QD2 LEU 45 lone 5 99 - 5 - HA2 GLY 94 - QD2 LEU 345 lone 5 99 - 5 - HA3 GLY 94 - QD2 LEU 45 lone 3 71 - 5 - HA LEU 93 - QD2 LEU 389 lone 3 94 - 3 - HA LEU 93 - QD2 LEU 89 lone 3 94 - 3 - HA3 GLY 94 - QD2 LEU 345 lone 3 71 - 4 - HA LYS 80 - QD2 LEU 389 lone 3 62 - 4 - HA LYS 80 - QD2 LEU 89 lone 3 62 - 4 - HA2 GLY 94 - QD2 LEU 389 lone 2 97 - 2 - HA2 GLY 94 - QD2 LEU 89 lone 2 97 - 2 - HA3 GLY 94 - QD2 LEU 389 lone 1 67 - 2 - HA3 GLY 94 - QD2 LEU 89 lone 1 67 - 2 - Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A): 3 out of 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 87 100 - 87 - 2287=12, 4.0/770=11...(43) HD3 PRO 112 + HB3 LEU 362 OK 58 71 - 82 - ~8268=16, ~8264=13...(29) HD3 PRO 112 - HB3 LEU 62 OK 40 71 - 57 - ~3748=6, ~3750=5...(24) HA LEU 45 - HB3 LEU 362 OK 36 87 - 42 - 2287=4, 3.0/2286=4...(22) HA LEU 45 - HB3 LEU 62 OK 35 87 - 41 - 2287=4, 3.0/2286=3...(21) HA GLU 113 - HB3 LEU 362 OK 34 89 - 38 - 3837/3.1=9, 8156/3.1=6...(12) HA GLU 113 - HB3 LEU 62 OK 32 89 - 37 - 3837/3.1=9, 8156/3.1=5...(12) HA ARG 66 - HB3 LEU 62 OK 21 85 - 24 - ~8302=3, 3837/3.1=3...(7) HA LEU 84 - HB3 LEU 362 OK 20 87 - 24 - 2940/3.1=3, 2.5/2285=2...(10) HA ARG 66 - HB3 LEU 362 OK 20 85 - 24 - ~8302=3, 3837/3.1=3...(9) HA LEU 84 - HB3 LEU 62 OK 20 87 - 23 - 2940/3.1=3, 2.5/2285=2...(10) HA3 GLY 94 - HB3 LEU 362 OK 14 99 - 14 - 3309/3.6=2, ~8217=1 HA3 GLY 94 - HB3 LEU 62 OK 13 99 - 14 - 3309/4.0=2, ~8217=1 HA LEU 93 - HB3 LEU 362 OK 13 60 - 22 - ~1173=3, 3.0/1877=3...(6) HA LYS 80 - HB3 LEU 362 OK 13 98 - 13 - 284/1.8=2 HA LEU 93 - HB3 LEU 62 OK 12 60 - 20 - ~1173=3, 3.0/1877=2...(6) HA LYS 80 - HB3 LEU 62 OK 12 98 - 12 - 284/1.8=1 HA2 GLY 94 - HB3 LEU 362 poor 9 73 - 12 - ~8217=1, 3305/3.6=1 HA2 GLY 94 - HB3 LEU 62 poor 9 73 - 12 - ~8217=1, 3305/4.0=1 HA VAL 104 - HB3 LEU 362 lone 3 90 - 3 - HA VAL 104 - HB3 LEU 62 lone 3 90 - 3 - 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 92 100 - 92 - 2260/3.1=14, 2.1/2283=14...(46) ?HB3 LEU 73 - HB3 LEU 362 poor 9 68 - 13 - 889/3.6=2, 2260/3.1=2...(6) ?HB3 LEU 73 - HB3 LEU 62 poor 9 68 - 12 - 2260/3.1=2, 889/4.0=2...(6) 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 - 3.7=100 HA LEU 62 + HG LEU 362 OK 89 100 - 90 - 3.0/2283=15, 146/2.1=13...(30) HD3 PRO 112 + HG LEU 362 OK 67 71 - 94 - ~8268=26, ~8264=22...(28) HD3 PRO 112 + HG LEU 62 OK 52 71 - 74 - 3.6/3742=9, ~3748=9...(23) HA GLU 113 + HG LEU 362 OK 49 89 - 55 - 3837/2.1=13, ~1274=8...(15) HA GLU 113 + HG LEU 62 OK 48 89 - 54 - 3837/2.1=13, ~1274=8...(15) HA LEU 45 - HG LEU 362 OK 41 87 - 47 - 146/2.1=5, 3.0/687=3...(26) HA LEU 45 - HG LEU 62 OK 40 87 - 46 - 146/2.1=5, 3.0/687=3...(26) HA ARG 66 - HG LEU 62 OK 24 85 - 29 - ~8302=6, ~948=4...(8) HA ARG 66 - HG LEU 362 OK 23 85 - 28 - ~8302=5, ~948=4...(8) HA LEU 84 - HG LEU 362 OK 20 87 - 24 - 2940/2.1=4, ~2939=3...(11) HA LEU 84 - HG LEU 62 OK 20 87 - 23 - 2940/2.1=4, ~2939=3...(11) HA LEU 93 - HG LEU 362 OK 19 60 - 31 - ~1173=5, 3.0/2300=5...(11) HA LEU 93 - HG LEU 62 OK 18 60 - 30 - ~1173=5, 3.0/2300=4...(11) HA3 GLY 94 - HG LEU 362 OK 18 99 - 18 - ~8217=2, 3309/5.3=2...(5) HA3 GLY 94 - HG LEU 62 OK 18 99 - 18 - ~8217=2, 3309/5.2=2...(5) HA LYS 80 - HG LEU 362 OK 13 98 - 14 - ~8302=2, 284/3.0=1...(4) HA LYS 80 - HG LEU 62 OK 13 98 - 13 - ~8302=2, 284/3.0=1...(4) HA2 GLY 94 - HG LEU 362 OK 13 73 - 17 - ~8217=2, 2.9/2299=2...(5) HA2 GLY 94 - HG LEU 62 OK 13 73 - 17 - ~8217=2, 2.9/2299=2...(5) HA VAL 104 - HG LEU 62 lone 5 90 - 5 - HA VAL 104 - HG LEU 362 lone 5 90 - 5 - Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.62 A): 4 out of 22 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 89 100 - 89 - 4.0=76, 2.9/889=12...(17) HA LEU 62 + QD1 LEU 362 OK 81 100 - 81 - 3.0/770=11, 2.9/889=11...(31) HD3 PRO 112 + QD1 LEU 362 OK 60 71 - 84 - 3.0/8265=23, 3.0/8267=22...(23) HA GLU 113 + QD1 LEU 362 OK 45 89 - 51 - 3837=12, 3.0/1274=8...(15) HA GLU 113 - QD1 LEU 62 OK 45 89 - 51 - 3837=11, 3.0/1274=8...(15) HD3 PRO 112 - QD1 LEU 62 OK 43 71 - 60 - 3.0/3791=9, 3.0/3792=8...(19) HA LEU 45 - QD1 LEU 362 OK 28 87 - 32 - 146=4, 3.0/151=4...(14) HA LEU 45 - QD1 LEU 62 OK 27 87 - 32 - 146=4, 3.0/151=4...(14) HA ARG 66 - QD1 LEU 62 OK 23 85 - 27 - 2.5/8302=7, 3837=4...(8) HA ARG 66 - QD1 LEU 362 OK 22 85 - 26 - 2.5/8302=6, 3837=4...(7) HA LEU 84 - QD1 LEU 362 OK 14 87 - 16 - 2940/2.1=3, ~2939=2...(5) HA LEU 84 - QD1 LEU 62 OK 13 87 - 15 - 2940/2.1=3, ~2939=2...(5) HA3 GLY 94 - QD1 LEU 362 OK 12 99 - 12 - ~8217=1, 3309/4.7=1, 2.9/2303=1 HA3 GLY 94 - QD1 LEU 62 OK 12 99 - 12 - 3309/4.4=1, ~8217=1, 2.9/2303=1 HA LEU 93 - QD1 LEU 362 OK 11 60 - 19 - ~1173=3, 3.0/2304=2...(4) HA LEU 93 - QD1 LEU 62 OK 11 60 - 18 - ~1173=3, 3.0/2304=2...(4) HA LYS 80 - QD1 LEU 362 OK 11 98 - 11 - 3.0/8302=2 HA LYS 80 - QD1 LEU 62 OK 10 98 - 11 - 3.0/8302=2 HA2 GLY 94 - QD1 LEU 362 poor 8 73 - 10 - ~8217=1, 2.9/2303=1 HA2 GLY 94 - QD1 LEU 62 poor 7 73 - 10 - ~8217=1, 2.9/2303=1 HA VAL 104 - QD1 LEU 62 lone 4 90 - 4 - HA VAL 104 - QD1 LEU 362 lone 3 90 - 4 - Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 3 out of 22 assignments used, quality = 0.96: * HA LEU 62 + QD2 LEU 62 OK 72 100 - 72 - 4.0=50, 2.9/888=7...(16) HA LEU 62 + QD2 LEU 362 OK 70 100 - 70 - 3.0/2264=8, 147=8...(30) HD3 PRO 112 + QD2 LEU 362 OK 53 71 - 75 - 2.3/8268=21, 3.0/8266=17...(21) HD3 PRO 112 - QD2 LEU 62 OK 35 71 - 50 - 2.3/3747=5, 3.0/3752=5...(18) HA GLU 113 - QD2 LEU 362 OK 34 89 - 38 - 3837/2.1=7, 8156=4...(12) HA GLU 113 - QD2 LEU 62 OK 33 89 - 37 - 3837/2.1=7, 8156=4...(11) HA LEU 45 - QD2 LEU 362 OK 22 87 - 26 - 147=3, 146/2.1=2...(9) HA LEU 45 - QD2 LEU 62 OK 22 87 - 25 - 147=3, 146/2.1=2...(9) HA ARG 66 - QD2 LEU 62 OK 21 85 - 25 - 2.5/8209=3, 3.0/948=3...(9) HA ARG 66 - QD2 LEU 362 OK 20 85 - 24 - 2.5/8209=3, 3.0/948=3...(7) HA LEU 84 - QD2 LEU 362 OK 17 87 - 20 - 2.5/2939=2, 4.0/2997=2...(5) HA LEU 84 - QD2 LEU 62 OK 17 87 - 19 - 2.5/2939=2, 4.0/2997=2...(5) HA LYS 80 - QD2 LEU 362 OK 10 98 - 10 - 3.0/8209=1 HA3 GLY 94 - QD2 LEU 62 OK 10 99 - 10 - 2.9/8217=2, 3309/4.4=1 HA LYS 80 - QD2 LEU 62 OK 10 98 - 10 - 3.0/8209=1 HA3 GLY 94 - QD2 LEU 362 lone 10 99 - 10 - 2.9/8217=2 HA LEU 93 - QD2 LEU 62 poor 10 60 - 16 - 3.0/1173=3, 3.6/8217=1, ~2300=1 HA LEU 93 - QD2 LEU 362 poor 10 60 - 16 - 3.0/1173=4, 3.6/8217=1...(4) HA2 GLY 94 - QD2 LEU 62 lone 7 73 - 9 - 2.9/8217=2 HA2 GLY 94 - QD2 LEU 362 lone 7 73 - 9 - 2.9/8217=2 HA VAL 104 - QD2 LEU 62 lone 3 90 - 4 - HA VAL 104 - QD2 LEU 362 lone 3 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 86 100 - 86 - 1.8/2264=14, 3.1/2260=13...(41) HB2 LEU 45 - QD2 LEU 362 OK 37 100 - 37 - 151/2.1=4, 1.8/2263=3...(13) HB2 LEU 45 - QD2 LEU 62 OK 36 100 - 36 - 151/2.1=4, 1.8/2263=3...(12) QB LEU 84 - QD2 LEU 362 OK 35 100 - 35 - 2.3/2997=5, 2939=4...(9) QB LEU 84 - QD2 LEU 62 OK 34 100 - 35 - 2.3/2997=5, 2939=4...(9) HG3 PRO 109 - QD2 LEU 62 OK 21 100 - 21 - 2.3/8209=2, ~3686=2...(8) HG3 PRO 109 - QD2 LEU 362 OK 21 100 - 21 - 2.3/8209=2, ~3686=2...(8) QE MET 83 - QD2 LEU 362 OK 16 81 - 19 - 1635=3, 4.1/2963=1...(6) QE MET 83 - QD2 LEU 62 OK 15 81 - 19 - 1635=3, 4.1/2963=1...(4) HG LEU 89 - QD2 LEU 362 OK 14 81 - 18 - 4.3/3177=3, 5.3/1133=3 HG LEU 89 - QD2 LEU 62 OK 13 81 - 17 - 4.3/3177=3, 5.3/1133=2 QD LYS 80 - QD2 LEU 362 OK 13 97 - 13 - 3.3/8209=1, 2.5/2268=1 QD LYS 80 - QD2 LEU 62 OK 13 97 - 13 - 3.3/8209=1, 2.5/2268=1 HB2 LEU 86 - QD2 LEU 362 OK 13 96 - 13 - 4.3/1103=2, 4.0/1100=2 HB2 LEU 86 - QD2 LEU 62 OK 12 96 - 13 - 4.3/1103=2, 4.0/1100=2 HG2 ARG 70 - QD2 LEU 362 lone 4 99 - 4 - HG2 ARG 70 - QD2 LEU 62 lone 4 99 - 4 - HG2 ARG 78 - QD2 LEU 362 lone 3 90 - 3 - HG2 ARG 78 - QD2 LEU 62 lone 2 90 - 3 - HB2 ARG 108 - QD2 LEU 362 lone 2 97 - 2 - HB2 ARG 108 - QD2 LEU 62 lone 2 97 - 2 - HG3 ARG 103 - QD2 LEU 62 lone 2 98 - 2 - HG3 ARG 103 - QD2 LEU 362 lone 2 98 - 2 - HG3 ARG 123 - QD2 LEU 362 lone 2 100 - 2 - HG3 ARG 123 - QD2 LEU 62 lone 2 100 - 1 - ?HB3 LEU 73 - QD2 LEU 362 lone 0 28 - 0 - ?HB3 LEU 73 - QD2 LEU 62 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 - 3.7=100 HA LEU 65 + HG LEU 365 OK 92 100 - 92 - 168/2.1=18, 167/2.1=12...(30) HA LEU 89 - HG LEU 65 OK 37 87 - 43 - 8287/2.1=5, 3.6/1148=5...(17) HA LEU 89 - HG LEU 365 OK 37 87 - 42 - 3.6/1148=5, 8287/2.1=5...(16) HA ALA 116 - HG LEU 65 OK 21 99 - 21 - 792/2.1=2, ~979=2...(10) HA ALA 116 - HG LEU 365 OK 21 99 - 21 - 792/2.1=3, ~979=2...(9) HA ALA 115 - HG LEU 365 OK 18 85 - 22 - ~1680=5, ~1287=4...(7) HA ALA 115 - HG LEU 65 OK 18 85 - 21 - ~1680=5, ~1287=4...(7) QD PRO 38 - HG LEU 65 lone 6 97 - 6 - 2.9/1518=1 QD PRO 38 - HG LEU 365 lone 6 97 - 6 - 2.9/1518=1 HD2 PRO 98 - HG LEU 365 lone 1 83 - 1 - HD2 PRO 98 - HG LEU 65 lone 1 83 - 1 - 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 86 100 - 86 - 2372=12, 2373/2.1=11...(32) HG2 ARG 44 - HG LEU 65 OK 36 99 - 36 - 180/3.0=4, 174/3.0=4...(16) HG2 ARG 44 - HG LEU 365 OK 35 99 - 35 - 180/2.9=4, 174/2.9=4...(15) ?HB3 LEU 73 - HG LEU 65 lone 4 83 - 4 - ?HB3 LEU 73 - HG LEU 365 lone 3 83 - 4 - 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 = 0.99: * HA LEU 65 + QD1 LEU 65 OK 95 100 - 95 - 4.0=90, 168/2.1=15...(13) HA LEU 65 + QD1 LEU 365 OK 85 100 - 85 - 168/2.1=15, 167=14...(32) HA LEU 89 - QD1 LEU 365 OK 33 87 - 38 - 3.0/1132=4, 793/2.1=4...(17) HA LEU 89 - QD1 LEU 65 OK 32 87 - 37 - 3.0/1132=4, 793/2.1=4...(16) HA ALA 115 - QD1 LEU 365 OK 19 85 - 23 - 2.1/1680=7, 3.0/1287=5...(7) HA ALA 115 - QD1 LEU 65 OK 19 85 - 22 - 2.1/1680=6, 3.0/1287=5...(6) HA ALA 116 - QD1 LEU 365 OK 19 99 - 19 - 3.0/979=3, 793/2.1=2...(6) HA ALA 116 - QD1 LEU 65 OK 18 99 - 19 - 3.0/979=3, 793/2.1=2...(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 1 83 - 1 - HD2 PRO 98 - QD1 LEU 65 lone 1 83 - 1 - Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 2 out of 12 assignments used, quality = 0.96: * HA LEU 65 + QD2 LEU 65 OK 80 100 - 80 - 4.0=63, 167/2.1=9...(12) HA LEU 65 + QD2 LEU 365 OK 79 100 - 79 - 168=17, 3.0/937=8...(33) HA LEU 89 - QD2 LEU 365 OK 23 87 - 27 - 8287/2.1=3, 3.0/2371=3...(12) HA LEU 89 - QD2 LEU 65 OK 23 87 - 26 - 8287/2.1=3, 3.0/2371=3...(12) HA ALA 116 - QD2 LEU 365 OK 12 99 - 12 - 8287/2.1=2, ~979=1...(5) HA ALA 116 - QD2 LEU 65 OK 12 99 - 12 - 8287/2.1=2, ~979=1...(5) HA ALA 115 - QD2 LEU 365 OK 10 85 - 12 - ~1680=3, ~1287=2, 8287/2.1=2 HA ALA 115 - QD2 LEU 65 poor 10 85 - 12 - ~1680=3, ~1287=2, 8287/2.1=2 QD PRO 38 - QD2 LEU 365 lone 3 97 - 3 - QD PRO 38 - QD2 LEU 65 lone 3 97 - 3 - HD2 PRO 98 - QD2 LEU 365 lone 0 83 - 1 - HD2 PRO 98 - QD2 LEU 65 lone 0 83 - 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 96 100 - 96 - 196/3.1=18, 193/1.8=17...(38) HD2 PRO 58 - HB3 LEU 368 OK 28 73 - 38 - ~8263=8, ~8258=4...(14) HD2 PRO 58 - HB3 LEU 68 OK 28 73 - 38 - ~8263=8, ~8258=4...(14) HA ALA 43 - HB3 LEU 68 OK 20 83 - 24 - ~1633=6, 1582/3.1=4...(7) HA LEU 96 - HB3 LEU 368 OK 19 100 - 19 - 197/1.8=2, ~2509=2...(8) HA LEU 96 - HB3 LEU 68 OK 19 100 - 18 - 197/1.8=2, ~2509=2...(8) HA ALA 43 - HB3 LEU 368 OK 18 83 - 22 - ~1633=5, 1582/3.1=4...(7) HA2 GLY 39 - HB3 LEU 68 OK 17 100 - 17 - 3.0/2526=2, 197/1.8=2...(9) HA2 GLY 39 - HB3 LEU 368 OK 17 100 - 17 - 3.0/2526=2, ~2522=2...(8) HA ALA 42 - HB3 LEU 68 lone 9 99 - 9 - ~1526=3, 1582/3.1=2 HA ALA 42 - HB3 LEU 368 lone 8 99 - 8 - ~1526=2, 1582/3.1=1 HA GLU 114 - HB3 LEU 68 lone 3 83 - 3 - 3874/4.0=1 HA GLU 114 - HB3 LEU 368 lone 3 83 - 3 - HA GLU 85 - HB3 LEU 368 lone 2 99 - 2 - HA GLU 85 - HB3 LEU 68 lone 2 99 - 2 - 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): 2 out of 32 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 - 100 - 3.7=100 HA LEU 68 + HG LEU 368 OK 88 100 - 88 - 196/2.1=17, 194=17...(30) HA2 GLY 39 - QG PRO 338 OK 35 99 - 36 - ~1534=7, 1503/2.2=6...(11) HA2 GLY 39 - QG PRO 38 OK 25 99 - 25 - 3.0/2529=6, ~1534=5...(8) HD2 PRO 58 - HG LEU 368 OK 23 73 - 32 - ~8263=7, ~8258=4...(13) HD2 PRO 58 - HG LEU 68 OK 23 73 - 32 - ~8263=7, ~8258=4...(13) HA ALA 43 - HG LEU 68 OK 19 83 - 23 - 2.1/1528=6, ~1633=5...(8) HA ALA 43 - HG LEU 368 OK 17 83 - 21 - 2.1/1528=5, ~1633=4...(8) HA LEU 96 - HG LEU 368 OK 14 100 - 14 - 2.9/1184=2, ~2509=2...(6) HA LEU 96 - HG LEU 68 OK 14 100 - 14 - 2.9/1184=2, ~2509=2...(6) HA LEU 68 - QG PRO 338 OK 11 99 - 11 - 194=2, 3.0/2492=2...(6) HA LEU 68 - QG PRO 38 OK 11 99 - 11 - 194=2, 3.0/2492=2...(6) HA ALA 42 - HG LEU 68 OK 10 99 - 11 - 2.1/1526=4, 5.0/1528=3 HA2 GLY 39 - HG LEU 68 lone 10 100 - 10 - 3.0/2529=2, 809/2.1=1...(6) HA2 GLY 39 - HG LEU 368 lone 10 100 - 10 - 3.0/2529=2, ~2515=1...(5) HA ALA 42 - HG LEU 368 lone 9 99 - 9 - 2.1/1526=3, 5.0/1528=2 HA ALA 42 - QG PRO 338 lone 8 97 - 8 - 2.1/1526=4, ~1517=3 HA ALA 42 - QG PRO 38 lone 8 97 - 8 - 2.1/1526=3, ~1517=2 HD2 PRO 58 - QG PRO 338 lone 7 71 - 10 - HD2 PRO 58 - QG PRO 38 lone 7 71 - 9 - HA LEU 96 - QG PRO 338 lone 4 99 - 4 - HA LEU 96 - QG PRO 38 lone 4 99 - 4 - HA ALA 43 - QG PRO 338 lone 3 81 - 4 - 4.9/1526=2, 2.1/1528=1 HA ALA 43 - QG PRO 38 lone 3 81 - 4 - 4.9/1526=2, 2.1/1528=1 HA GLU 114 - HG LEU 68 lone 2 83 - 2 - HA GLU 114 - HG LEU 368 lone 2 83 - 2 - HA GLU 85 - HG LEU 368 lone 2 99 - 2 - HA GLU 85 - HG LEU 68 lone 2 99 - 2 - HA GLU 85 - QG PRO 38 lone 1 98 - 1 - HA GLU 85 - QG PRO 338 lone 1 98 - 1 - HA GLU 114 - QG PRO 338 lone 1 81 - 1 - HA GLU 114 - QG PRO 38 lone 1 81 - 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 - 4.0=100 HA LEU 68 + QD1 LEU 368 OK 91 100 - 91 - 195=22, 196/2.1=19...(29) HD2 PRO 58 - QD1 LEU 368 OK 30 73 - 41 - 3.0/8263=14, ~8258=4...(14) HD2 PRO 58 - QD1 LEU 68 OK 29 73 - 40 - 3.0/8263=14, ~8258=4...(14) HA ALA 43 - QD1 LEU 68 OK 18 83 - 22 - ~1633=6, ~2504=4...(7) HA ALA 43 - QD1 LEU 368 OK 16 83 - 20 - ~1633=5, ~2504=4...(7) HA LEU 96 - QD1 LEU 68 OK 15 100 - 15 - 2.9/2509=3, 809/2.1=1...(8) HA LEU 96 - QD1 LEU 368 OK 15 100 - 15 - 2.9/2509=3, 809/2.1=1...(8) HA2 GLY 39 - QD1 LEU 68 OK 12 100 - 12 - 3.0/2515=2, 809/2.1=1...(5) HA2 GLY 39 - QD1 LEU 368 OK 11 100 - 11 - 3.0/2515=2, 800/3.1=1...(5) HA ALA 42 - QD1 LEU 68 lone 8 99 - 8 - ~1526=3, 1582/2.1=2 HA ALA 42 - QD1 LEU 368 lone 6 99 - 6 - ~1526=2, 1582/2.1=1 HA GLU 114 - QD1 LEU 68 lone 3 83 - 3 - HA GLU 114 - QD1 LEU 368 lone 3 83 - 3 - HA GLU 85 - QD1 LEU 368 lone 3 99 - 3 - 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 = 0.92: HA LEU 68 + QD2 LEU 368 OK 67 100 - 67 - 196=15, 195/2.1=10...(25) * HA LEU 68 + QD2 LEU 68 OK 59 100 - 59 - 4.0=40, 195/2.1=10...(10) HD2 PRO 58 + QD2 LEU 368 OK 16 73 - 22 - ~8263=4, 3.0/8258=3...(8) HD2 PRO 58 + QD2 LEU 68 OK 16 73 - 22 - ~8263=4, 3.0/8258=3...(8) HA ALA 43 + QD2 LEU 68 OK 10 83 - 12 - 2.1/1633=5, 1582=2, ~1528=2 HA ALA 43 - QD2 LEU 368 poor 9 83 - 11 - 2.1/1633=4, 1582=2, ~1528=2 HA LEU 96 - QD2 LEU 68 lone 7 100 - 7 - HA LEU 96 - QD2 LEU 368 lone 7 100 - 7 - HA ALA 42 - QD2 LEU 68 lone 6 99 - 6 - 5.0/1633=2, ~1526=1, 1582=1 HA2 GLY 39 - QD2 LEU 68 lone 5 100 - 5 - HA ALA 42 - QD2 LEU 368 lone 5 99 - 5 - 5.0/1633=2, ~1526=1 HA2 GLY 39 - QD2 LEU 368 lone 5 100 - 5 - HA GLU 114 - QD2 LEU 68 lone 1 83 - 2 - HA GLU 85 - QD2 LEU 368 lone 1 99 - 1 - HA GLU 85 - QD2 LEU 68 lone 1 99 - 1 - HA GLU 114 - QD2 LEU 368 lone 1 83 - 1 - 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=86, 2.5/321=15...(9) HA LEU 84 + HG LEU 384 OK 56 100 - 57 - 3.0/3022=10, 816/2.1=9...(15) HA LEU 45 - HG LEU 384 OK 13 100 - 13 - 816/2.1=3, 319/2.5=3...(4) HA LEU 45 - HG LEU 84 OK 12 100 - 12 - 816/2.1=3, 319/2.5=3, ~690=1 HA LEU 62 - HG LEU 384 poor 10 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 8 65 - 12 - 2904/4.8=3, 2861/2.1=2...(6) HA LYS 80 - HG LEU 84 lone 6 65 - 9 - 2904/5.2=2, 816/2.1=2 HA2 GLY 94 - HG LEU 384 lone 3 99 - 3 - HA2 GLY 94 - HG LEU 84 lone 3 99 - 3 - HA LEU 93 - HG LEU 384 lone 2 97 - 2 - HA LEU 93 - HG LEU 84 lone 2 97 - 2 - HA3 GLY 94 - HG LEU 384 lone 1 71 - 2 - HA3 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): 6 out of 14 assignments used, quality = 0.88: * HA LEU 84 + QD1 LEU 84 OK 64 100 - 64 - 4.0=40, 812/2.1=10...(8) HA LEU 84 + QD1 LEU 384 OK 44 100 - 44 - 318=8, 3.0/3025=7...(12) HA LEU 45 + QD1 LEU 384 OK 15 100 - 15 - 3.6/8320=3, 319/2.3=2...(6) HA LEU 45 + QD1 LEU 84 OK 15 100 - 15 - 3.6/8320=3, 319/2.3=2...(6) HA LEU 62 + QD1 LEU 384 OK 11 87 - 12 - 4.0/2997=2, 319/2.3=1...(4) 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 poor 9 65 - 13 - 2904/4.3=2, 3.6/1046=2...(6) HA LYS 80 - QD1 LEU 84 poor 8 65 - 13 - 2904/4.5=2, 3.6/1046=2...(4) HA LEU 93 - QD1 LEU 84 lone 2 97 - 2 - HA LEU 93 - QD1 LEU 384 lone 2 97 - 2 - HA2 GLY 94 - QD1 LEU 84 lone 2 99 - 2 - HA2 GLY 94 - QD1 LEU 384 lone 2 99 - 2 - HA3 GLY 94 - QD1 LEU 84 lone 1 71 - 2 - HA3 GLY 94 - QD1 LEU 384 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 - 89 - 3046=12, 4.0/3047=11...(39) HA ARG 103 - HB3 LEU 386 OK 29 99 - 30 - 3557=5, 340/1.8=3...(11) HA ARG 103 - HB3 LEU 86 OK 29 99 - 29 - 3557=5, 340/1.8=3...(11) HA GLU 76 - HB3 LEU 386 lone 8 100 - 8 - 340/1.8=1 HA GLU 76 - HB3 LEU 86 lone 8 100 - 8 - 340/1.8=1 HA LEU 118 - HB3 LEU 386 lone 7 100 - 7 - HA LEU 118 - HB3 LEU 86 lone 7 100 - 6 - HA GLU 67 - HB3 LEU 386 lone 5 78 - 7 - 3.0/954=1 HA GLU 67 - HB3 LEU 86 lone 5 78 - 7 - 3.0/954=1 HA3 GLY 39 - HB3 LEU 386 lone 2 81 - 2 - HA3 GLY 39 - HB3 LEU 86 lone 2 81 - 2 - HA2 GLY 57 - HB3 LEU 386 lone 1 87 - 1 - HA2 GLY 57 - HB3 LEU 86 lone 1 87 - 1 - HA PRO 98 - HB3 LEU 86 lone 1 60 - 1 - HA PRO 98 - HB3 LEU 386 lone 1 60 - 1 - 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 99 100 - 99 - 4.0=98, 3.0/1099=16...(17) HA LEU 86 + QD1 LEU 386 OK 85 100 - 85 - 338=15, 2.9/343=14...(25) HA ARG 103 - QD1 LEU 386 OK 29 99 - 30 - 338=4, 827/2.1=3...(12) HA ARG 103 - QD1 LEU 86 OK 29 99 - 29 - 338=4, 827/2.1=3...(12) HA GLU 76 - QD1 LEU 86 lone 7 100 - 7 - HA GLU 76 - QD1 LEU 386 lone 7 100 - 7 - HA LEU 118 - QD1 LEU 86 lone 5 100 - 5 - HA LEU 118 - QD1 LEU 386 lone 5 100 - 5 - HA GLU 67 - QD1 LEU 386 lone 5 78 - 6 - HA GLU 67 - QD1 LEU 86 lone 5 78 - 6 - HA3 GLY 39 - QD1 LEU 86 lone 3 81 - 4 - 3.7/3062=2 HA3 GLY 39 - QD1 LEU 386 lone 3 81 - 4 - 3.7/3062=2 HA2 GLY 57 - QD1 LEU 86 lone 1 87 - 1 - HA2 GLY 57 - QD1 LEU 386 lone 1 87 - 1 - HA PRO 98 - QD1 LEU 386 lone 1 60 - 1 - HA PRO 98 - QD1 LEU 86 lone 1 60 - 1 - 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): 4 out of 32 assignments used, quality = 0.87: * HA LEU 86 + QD2 LEU 86 OK 59 100 - 59 - 4.0=37, 825/2.1=6...(14) HA LEU 86 + QD2 LEU 386 OK 56 100 - 56 - 339=6, 2.9/3051=6...(26) HA ARG 103 + QD2 LEU 386 OK 15 99 - 16 - 825/2.1=2, 3559=2...(7) HA ARG 103 + QD2 LEU 86 OK 15 99 - 15 - 825/2.1=2, 3559=2...(7) HA ARG 103 - QD2 LEU 422 poor 9 75 - 13 - 4004/2.1=2, ~3994=1...(5) HA ARG 103 - QD2 LEU 122 poor 9 75 - 12 - 4004/2.1=2, ~3994=1...(4) HA LEU 118 - QD2 LEU 422 poor 8 78 - 10 - 4004/2.1=3, ~4017=2...(4) HA LEU 118 - QD2 LEU 122 poor 8 78 - 10 - 4004/2.1=3, ~4017=2, ~3989=1 HA GLU 76 - QD2 LEU 386 lone 5 100 - 5 - HA GLU 76 - QD2 LEU 86 lone 5 100 - 5 - HA LEU 118 - QD2 LEU 386 lone 3 100 - 3 - HA LEU 118 - QD2 LEU 86 lone 3 100 - 3 - HA GLU 67 - QD2 LEU 386 lone 3 78 - 3 - HA GLU 67 - QD2 LEU 86 lone 3 78 - 3 - 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 422 lone 2 54 - 3 - HA GLU 67 - QD2 LEU 122 lone 2 54 - 3 - HA3 GLY 39 - QD2 LEU 86 lone 1 81 - 1 - HA3 GLY 39 - QD2 LEU 386 lone 1 81 - 1 - HA GLU 76 - QD2 LEU 422 lone 1 78 - 1 - HA GLU 76 - QD2 LEU 122 lone 1 78 - 1 - HA2 GLY 57 - QD2 LEU 86 lone 1 87 - 1 - HA2 GLY 57 - QD2 LEU 386 lone 1 87 - 1 - HA PRO 98 - QD2 LEU 386 lone 1 60 - 1 - HA PRO 98 - QD2 LEU 86 lone 1 60 - 1 - HA3 GLY 39 - QD2 LEU 422 lone 0 56 - 0 - HA3 GLY 39 - QD2 LEU 122 lone 0 56 - 0 - HA2 GLY 57 - QD2 LEU 422 lone 0 62 - 0 - HA2 GLY 57 - QD2 LEU 122 lone 0 62 - 0 - HA PRO 98 - QD2 LEU 422 lone 0 40 - 1 - HA PRO 98 - QD2 LEU 122 lone 0 40 - 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 72 100 - 72 - 343/3.0=11, 3054=10...(27) QD1 LEU 86 - HG2 ARG 403 OK 14 65 - 21 - 3061/2.5=4, 3054=2...(10) QD1 LEU 86 - HG2 ARG 103 OK 13 65 - 21 - 3061/2.5=3, 3054=2...(8) QD1 LEU 86 - HG2 ARG 423 lone 8 90 - 8 - QD1 LEU 86 - HG2 ARG 123 lone 7 90 - 8 - ?HB3 LEU 73 - HG LEU 386 lone 3 90 - 3 - ?HB3 LEU 73 - HG LEU 86 lone 3 90 - 3 - ?HB3 LEU 73 - HG2 ARG 423 lone 0 77 - 0 - ?HB3 LEU 73 - HG2 ARG 123 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 = 0.99: * HA LEU 86 + HG LEU 86 OK 84 100 - 84 - 4.3=60, 827/2.1=12...(15) HA LEU 86 + HG LEU 386 OK 80 100 - 80 - 827/2.1=11, 338/2.1=9...(29) HA ARG 103 + HG2 ARG 103 OK 56 62 - 89 - 3.9=78, 3544/1.8=15...(14) HA ARG 103 - HG2 ARG 403 OK 24 62 - 40 - 3544/1.8=7, 446/2.9=6...(16) HA ARG 103 - HG LEU 386 OK 21 99 - 22 - 827/2.1=3, 825/2.1=3...(9) HA ARG 103 - HG LEU 86 OK 21 99 - 21 - 827/2.1=3, 825/2.1=3...(8) HA LEU 86 - HG2 ARG 403 OK 12 65 - 18 - 3544/1.8=3, 446/2.9=2...(9) HA LEU 86 - HG2 ARG 103 OK 11 65 - 17 - 3544/1.8=2, 446/3.0=2...(8) HA LEU 86 - HG2 ARG 423 lone 6 90 - 7 - HA LEU 86 - HG2 ARG 123 lone 6 90 - 6 - HA LEU 118 - HG2 ARG 403 lone 6 65 - 9 - 3541/2.9=2, 446/2.9=2 HA GLU 76 - HG LEU 386 lone 6 100 - 6 - HA GLU 76 - HG LEU 86 lone 6 100 - 6 - HA LEU 118 - HG2 ARG 103 lone 5 65 - 8 - 3541/3.0=2, 446/3.0=1 HA LEU 118 - HG LEU 386 lone 5 100 - 4 - HA LEU 118 - HG LEU 86 lone 4 100 - 4 - HA GLU 67 - HG LEU 386 lone 4 78 - 5 - HA GLU 67 - HG LEU 86 lone 4 78 - 5 - HA ARG 103 - HG2 ARG 423 lone 4 87 - 4 - HA ARG 103 - HG2 ARG 123 lone 3 87 - 4 - HA LEU 118 - HG2 ARG 423 lone 3 90 - 3 - HA LEU 118 - HG2 ARG 123 lone 2 90 - 3 - HA GLU 76 - HG2 ARG 423 lone 2 90 - 2 - HA GLU 76 - HG2 ARG 123 lone 2 90 - 2 - HA PRO 98 - HG2 ARG 403 lone 2 32 - 5 - 3435/4.9=1 HA PRO 98 - HG2 ARG 103 lone 2 32 - 5 - 3435/5.0=1 HA GLU 76 - HG2 ARG 403 lone 1 65 - 2 - HA3 GLY 39 - HG LEU 386 lone 1 81 - 1 - HA GLU 76 - HG2 ARG 103 lone 1 65 - 2 - HA3 GLY 39 - HG LEU 86 lone 1 81 - 1 - HA2 GLY 57 - HG LEU 386 lone 1 87 - 1 - HA2 GLY 57 - HG LEU 86 lone 1 87 - 1 - HA GLU 67 - HG2 ARG 403 lone 1 44 - 2 - HA GLU 67 - HG2 ARG 103 lone 1 44 - 1 - HA PRO 98 - HG LEU 386 lone 1 60 - 1 - HA PRO 98 - HG LEU 86 lone 1 60 - 1 - HA GLU 67 - HG2 ARG 423 lone 0 65 - 1 - HA GLU 67 - HG2 ARG 123 lone 0 65 - 1 - HA PRO 98 - HG2 ARG 423 lone 0 49 - 1 - HA PRO 98 - HG2 ARG 123 lone 0 49 - 1 - HA2 GLY 57 - HG2 ARG 423 lone 0 73 - 0 - HA2 GLY 57 - HG2 ARG 123 lone 0 73 - 0 - HA2 GLY 57 - HG2 ARG 403 lone 0 50 - 1 - HA2 GLY 57 - HG2 ARG 103 lone 0 50 - 1 - HA3 GLY 39 - HG2 ARG 423 lone 0 67 - 0 - HA3 GLY 39 - HG2 ARG 123 lone 0 67 - 0 - HA3 GLY 39 - HG2 ARG 403 lone 0 46 - 0 - HA3 GLY 39 - HG2 ARG 103 lone 0 46 - 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 91 100 - 91 - 838=20, 847/3.1=16...(28) HA ALA 95 - HB3 LEU 387 OK 28 100 - 28 - ~8172=6, 350/1.8=4...(10) HA ALA 95 - HB3 LEU 87 OK 27 100 - 27 - ~8172=6, 350/1.8=4...(10) HA GLU 41 - HB3 LEU 387 lone 5 60 - 9 - HA GLU 41 - HB3 LEU 87 lone 5 60 - 8 - HA PRO 38 - HB3 LEU 387 lone 2 68 - 2 - HA PRO 38 - HB3 LEU 87 lone 1 68 - 2 - 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 76 100 - 77 - 3122/1.8=12, 3116/3.1=9...(29) QD1 LEU 84 - HB3 LEU 387 OK 38 100 - 38 - ~3001=5, 8320/4.0=4...(18) QD1 LEU 84 - HB3 LEU 87 OK 37 100 - 37 - ~3001=5, 8320/3.9=5...(18) QD1 LEU 65 - HB3 LEU 387 OK 15 93 - 17 - 353/1.8=2, 2362/3.1=2...(4) QD2 LEU 89 - HB3 LEU 387 OK 15 100 - 15 - ~3129=4, 353/1.8=2...(7) QD1 LEU 65 - HB3 LEU 87 OK 15 93 - 16 - 353/1.8=2, 2362/3.1=2...(5) QD2 LEU 89 - HB3 LEU 87 OK 15 100 - 15 - ~3129=4, 353/1.8=2...(7) QD2 LEU 45 - HB3 LEU 387 lone 8 97 - 8 - 353/1.8=1 QD2 LEU 45 - HB3 LEU 87 lone 8 97 - 8 - ?HB3 LEU 73 - HB3 LEU 387 lone 5 95 - 5 - ?HB3 LEU 73 - HB3 LEU 87 lone 4 95 - 5 - 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 87 100 - 87 - 3.1/847=14, 835=14...(28) QB GLN 91 - HA LEU 387 lone 6 100 - 6 - 3218/4.1=1 QB GLN 91 - HA LEU 87 lone 5 100 - 5 - 3218/4.0=1 HB3 MET 83 - HA LEU 387 lone 4 68 - 6 - 2962/4.1=2, 2960/4.1=1 HB3 MET 83 - HA LEU 87 lone 4 68 - 6 - 2962/4.0=1, 2960/4.0=1 HB2 ARG 78 - HA LEU 387 lone 3 95 - 3 - HB2 ARG 78 - HA LEU 87 lone 3 95 - 3 - HB3 ARG 108 - HA LEU 387 lone 2 83 - 3 - HB3 ARG 108 - HA LEU 87 lone 2 83 - 3 - QG ARG 124 - HA LEU 87 lone 1 97 - 1 - QG ARG 124 - HA LEU 387 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 - 3.7=100 HA LEU 87 + HG LEU 387 OK 93 100 - 93 - 2.9/3100=20, 847/2.1=19...(24) HA ALA 95 - HG LEU 387 OK 29 100 - 29 - ~8172=6, 350/3.0=4...(8) HA ALA 95 - HG LEU 87 OK 28 100 - 28 - ~8172=6, 350/3.0=4...(8) HA GLU 41 - HG LEU 387 poor 7 60 - 11 - HA GLU 41 - HG LEU 87 poor 7 60 - 11 - HA PRO 38 - HG LEU 387 lone 2 68 - 3 - HA PRO 38 - HG LEU 87 lone 2 68 - 2 - 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 - 4.0=100 HA LEU 87 + QD1 LEU 387 OK 91 100 - 91 - 847/2.1=19, 2.9/3096=17...(24) HA ALA 95 - QD1 LEU 387 OK 25 100 - 25 - ~8172=5, 847/2.1=4...(7) HA ALA 95 - QD1 LEU 87 OK 25 100 - 25 - ~8172=5, 847/2.1=4...(7) HA GLU 41 - QD1 LEU 387 lone 5 60 - 9 - HA GLU 41 - QD1 LEU 87 lone 5 60 - 8 - HA PRO 38 - QD1 LEU 387 lone 2 68 - 3 - 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): 4 out of 8 assignments used, quality = 0.93: * HA LEU 87 + QD2 LEU 87 OK 71 100 - 71 - 4.0=48, 2.9/3091=11...(13) HA LEU 87 + QD2 LEU 387 OK 68 100 - 68 - 2.9/3091=11, 349=9...(24) HA ALA 95 + QD2 LEU 387 OK 14 100 - 14 - ~8172=2, 843/2.1=2...(7) HA ALA 95 + QD2 LEU 87 OK 14 100 - 14 - ~8172=2, 843/2.1=2...(7) HA GLU 41 - QD2 LEU 387 lone 2 60 - 4 - HA GLU 41 - QD2 LEU 87 lone 2 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 - 3.0=100 HA LEU 89 + HB3 LEU 389 OK 84 100 - 84 - 364/3.1=11, 866=10...(36) HA ALA 116 - HB3 LEU 389 OK 36 97 - 37 - 2.1/8139=7, 3.0/3188=4...(17) HA ALA 116 - HB3 LEU 89 OK 34 97 - 36 - 2.1/8139=7, 3.0/3188=4...(17) HA LEU 65 - HB3 LEU 389 OK 34 87 - 39 - 165=4, 3.0/171=3...(22) HA LEU 65 - HB3 LEU 89 OK 33 87 - 39 - 165=4, 3.0/171=3...(21) HA ALA 115 - HB3 LEU 389 OK 21 100 - 21 - 3.6/3188=3, ~1680=2...(10) HA ALA 115 - HB3 LEU 89 OK 20 100 - 20 - 3.6/3188=3, ~1680=2...(8) QD PRO 38 - HB3 LEU 389 OK 12 99 - 12 - 1531/1.8=1, 2.9/3171=1 HA GLN 59 - HB3 LEU 389 OK 11 83 - 14 - 2216/4.6=2, 451/3.9=1 QD PRO 38 - HB3 LEU 89 OK 11 99 - 11 - 1531/1.8=1, 2.9/3171=1 HA GLN 59 - HB3 LEU 89 OK 11 83 - 13 - 2216/4.3=2, 2.9/3188=1 QA GLY 106 - HB3 LEU 389 lone 4 90 - 5 - ~3199=1 QA GLY 106 - HB3 LEU 89 lone 4 90 - 5 - ~3199=1 HA GLN 82 - HB3 LEU 389 lone 4 89 - 5 - HA GLN 82 - HB3 LEU 89 lone 4 89 - 4 - 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 73 lone 1 39 - 4 - HA LEU 65 -?HB3 LEU 373 lone 1 39 - 3 - HA ALA 116 -?HB3 LEU 373 lone 1 46 - 2 - HA ALA 116 -?HB3 LEU 73 lone 1 46 - 2 - HA ALA 115 -?HB3 LEU 73 lone 1 51 - 1 - HA ALA 115 -?HB3 LEU 373 lone 1 51 - 1 - HA GLN 59 -?HB3 LEU 73 lone 1 36 - 1 - HA GLN 59 -?HB3 LEU 373 lone 1 36 - 1 - QD PRO 38 -?HB3 LEU 73 lone 0 48 - 1 - QD PRO 38 -?HB3 LEU 373 lone 0 48 - 1 - HA GLN 82 -?HB3 LEU 73 lone 0 40 - 1 - HA GLN 82 -?HB3 LEU 373 lone 0 40 - 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 79 100 - 79 - 3178=10, 369/1.8=10...(37) QD1 LEU 45 - HB3 LEU 389 OK 35 100 - 35 - 369/1.8=4, 3181/3.0=4...(17) QD1 LEU 45 - HB3 LEU 89 OK 34 100 - 34 - 369/1.8=4, 3181/3.0=3...(14) HG LEU 73 - HB3 LEU 389 poor 8 73 - 11 - ~3177=2, 369/1.8=1 HG LEU 73 - HB3 LEU 89 poor 8 73 - 11 - ~3177=2, 369/1.8=1 QD2 LEU 93 - HB3 LEU 89 lone 4 87 - 5 - QD2 LEU 93 - HB3 LEU 389 lone 4 87 - 5 - ?HB3 LEU 73 - HB3 LEU 389 lone 4 98 - 4 - 1147/4.6=1 ?HB3 LEU 73 - HB3 LEU 89 lone 3 98 - 3 - 1147/4.3=1 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 0 50 - 1 - QD1 LEU 45 -?HB3 LEU 73 lone 0 50 - 1 - QD2 LEU 93 -?HB3 LEU 373 lone 0 39 - 1 - QD2 LEU 93 -?HB3 LEU 73 lone 0 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 58 100 - 58 - 3.9=41, 364/2.1=9...(8) HA LEU 89 + QD2 LEU 389 OK 51 100 - 51 - 365=7, 364/2.1=7...(26) HA LEU 89 + QD2 LEU 345 OK 15 98 - 15 - 364/2.1=2, 365=2...(7) HA LEU 89 + QD2 LEU 45 OK 14 98 - 15 - 364/2.1=2, 365=2...(7) HA LEU 65 + QD2 LEU 389 OK 13 87 - 15 - 167=1, 3.0/3184=1...(5) HA LEU 65 + QD2 LEU 89 OK 13 87 - 15 - 167=1, 3.0/3184=1...(5) HA ALA 116 + QD2 LEU 389 OK 13 97 - 13 - 3.0/3198=2, ~8139=1...(6) HA ALA 116 + QD2 LEU 89 OK 12 97 - 12 - 3.0/3198=2, ~8139=1...(5) HA ALA 115 + QD2 LEU 389 OK 10 100 - 10 - 2.1/1680=2, 3.6/3198=2 HA ALA 115 - QD2 LEU 89 lone 10 100 - 10 - 2.1/1680=2, 3.6/3198=1 HA GLN 59 - QD2 LEU 389 lone 5 83 - 6 - HA GLN 59 - QD2 LEU 89 lone 4 83 - 5 - QD PRO 38 - QD2 LEU 389 lone 4 99 - 4 - QD PRO 38 - QD2 LEU 89 lone 4 99 - 4 - QA GLY 106 - QD2 LEU 389 lone 2 90 - 3 - QA GLY 106 - QD2 LEU 89 lone 2 90 - 3 - HA ALA 115 - QD2 LEU 345 lone 2 98 - 2 - HA ALA 115 - QD2 LEU 45 lone 2 98 - 2 - HA GLN 59 - QD2 LEU 345 lone 2 79 - 2 - HA GLN 59 - QD2 LEU 45 lone 2 79 - 2 - HA LEU 65 - QD2 LEU 345 lone 2 83 - 2 - HA GLN 82 - QD2 LEU 389 lone 2 89 - 2 - HA LEU 65 - QD2 LEU 45 lone 2 83 - 2 - HA GLN 82 - QD2 LEU 89 lone 2 89 - 2 - HA ALA 116 - QD2 LEU 345 lone 2 94 - 2 - HA ALA 116 - QD2 LEU 45 lone 2 94 - 2 - HA GLN 82 - QD2 LEU 345 lone 1 85 - 1 - HA GLN 82 - QD2 LEU 45 lone 1 85 - 1 - QA GLY 106 - QD2 LEU 345 lone 1 87 - 1 - QA GLY 106 - QD2 LEU 45 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 = 0.96: * HA LEU 89 + QD1 LEU 89 OK 86 100 - 86 - 3.9=79, 856/2.1=10...(8) HA LEU 89 + QD1 LEU 389 OK 69 100 - 70 - 364=15, 856/2.1=9...(26) HA ALA 116 - QD1 LEU 389 OK 21 97 - 21 - 3.0/3196=3, ~8139=3...(12) HA ALA 116 - QD1 LEU 89 OK 20 97 - 20 - 3.0/3196=2, ~8139=2...(11) HA LEU 65 - QD1 LEU 389 OK 16 87 - 18 - 856/2.1=2, 165/3.1=2...(10) HA LEU 65 - QD1 LEU 89 OK 15 87 - 18 - 856/2.1=2, 165/3.1=2...(9) HA LEU 89 - QD1 LEU 345 OK 15 61 - 25 - 364=5, 3.0/853=3...(11) HA ALA 115 - QD1 LEU 389 OK 15 100 - 15 - 3.6/3196=2, ~1680=2...(9) HA LEU 89 - QD1 LEU 45 OK 15 61 - 24 - 364=5, 3.0/853=3...(10) HA ALA 115 - QD1 LEU 89 OK 14 100 - 14 - 3.6/3196=2, ~1680=2...(7) HA GLN 59 - QD1 LEU 389 lone 7 83 - 8 - 2216/4.4=1 QD PRO 38 - QD1 LEU 389 lone 6 99 - 6 - HA GLN 59 - QD1 LEU 89 lone 6 83 - 8 - 2216/4.8=1 QD PRO 38 - QD1 LEU 89 lone 6 99 - 6 - QA GLY 106 - QD1 LEU 389 lone 4 90 - 4 - 2.6/3194=1 QA GLY 106 - QD1 LEU 89 lone 4 90 - 4 - 2.6/3194=1 HA GLN 82 - QD1 LEU 389 lone 2 89 - 2 - HA GLN 82 - QD1 LEU 89 lone 2 89 - 2 - 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 345 lone 1 44 - 3 - HA GLN 59 - QD1 LEU 45 lone 1 44 - 3 - HA LEU 65 - QD1 LEU 345 lone 1 47 - 2 - HA LEU 65 - QD1 LEU 45 lone 1 47 - 2 - QA GLY 106 - QD1 LEU 345 lone 1 50 - 2 - QA GLY 106 - QD1 LEU 45 lone 1 50 - 2 - QD PRO 38 - QD1 LEU 345 lone 0 58 - 1 - QD PRO 38 - QD1 LEU 45 lone 0 58 - 1 - HA GLN 82 - QD1 LEU 345 lone 0 48 - 1 - HA GLN 82 - QD1 LEU 45 lone 0 48 - 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 - 4.3=100 HA LEU 89 + HG LEU 389 OK 87 100 - 87 - 364/2.1=14, 3.6/1145=13...(30) HA ALA 116 - HG LEU 389 OK 35 97 - 36 - ~8139=5, 3.0/3187=4...(16) HA ALA 116 - HG LEU 89 OK 32 97 - 34 - ~8139=4, 3.0/3187=4...(15) HA LEU 65 - HG LEU 389 OK 26 87 - 30 - 3.0/3173=3, 165/3.0=3...(16) HA LEU 65 - HG LEU 89 OK 25 87 - 29 - 165/3.0=3, 3.0/3173=3...(15) HA ALA 115 - HG LEU 389 OK 24 100 - 24 - 3.6/3187=4, ~1680=3...(11) HA ALA 115 - HG LEU 89 OK 22 100 - 22 - 3.6/3187=3, ~1680=3...(10) HA GLN 59 - HG LEU 389 OK 11 83 - 13 - 2216/4.9=2, 451/4.9=1 QD PRO 38 - HG LEU 389 OK 10 99 - 10 - 2.9/3176=1, 1531/3.0=1 QD PRO 38 - HG LEU 89 lone 9 99 - 9 - 2.9/3176=1, 1531/3.0=1 HA GLN 59 - HG LEU 89 poor 9 83 - 11 - 451/5.3=1, 2.9/3187=1 QA GLY 106 - HG LEU 389 lone 6 90 - 6 - ~3199=2, ~3194=1 QA GLY 106 - HG LEU 89 lone 6 90 - 6 - ~3199=2, ~3194=1 HA GLN 82 - HG LEU 389 lone 3 89 - 4 - HA GLN 82 - HG LEU 89 lone 3 89 - 3 - 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 - 3.0=100 HB3 LEU 89 + HA LEU 389 OK 78 100 - 78 - 1.8/362=9, 3.1/364=9...(36) HB3 LEU 65 - HA LEU 389 OK 34 90 - 38 - 175=3, 3.1/8287=3...(20) HB3 LEU 65 - HA LEU 89 OK 34 90 - 37 - 175=3, 3.1/8287=3...(20) HB3 LEU 86 - HA LEU 389 OK 30 100 - 30 - ~1886=3, ~1888=3...(14) HB3 LEU 86 - HA LEU 89 OK 29 100 - 29 - ~1886=3, ~1888=3...(14) HB3 LEU 62 - HA LEU 389 OK 25 85 - 29 - 3.1/3177=5, 2297/2.9=3...(13) HB3 LEU 62 - HA LEU 89 OK 23 85 - 27 - 3.1/3177=5, 2296/3.6=2...(10) HB3 LEU 89 - HA GLN 382 lone 3 83 - 4 - HB3 LEU 89 - HA GLN 82 lone 3 83 - 4 - ?HB3 LEU 73 - HA LEU 389 lone 2 85 - 3 - ?HB3 LEU 73 - HA LEU 89 lone 2 85 - 3 - HB3 LEU 86 - HA GLN 82 lone 2 81 - 3 - 4.0/381=1 HB3 LEU 86 - HA GLN 382 lone 2 81 - 3 - 4.0/381=1 HB3 LEU 62 - HA GLN 382 lone 2 64 - 3 - HB3 LEU 62 - HA GLN 82 lone 2 64 - 3 - HB3 LEU 65 - HA GLN 382 lone 1 69 - 2 - HB3 LEU 65 - HA GLN 82 lone 1 69 - 2 - ?HB3 LEU 73 - HA GLN 82 lone 0 63 - 0 - ?HB3 LEU 73 - HA GLN 382 lone 0 63 - 0 - 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): 3 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 - 84 - 875=12, 388/1.8=9...(38) HA2 GLY 94 + HB3 LEU 393 OK 49 100 - 50 - 2.9/1178=8, 3305/3.9=5...(18) HA2 GLY 94 - HB3 LEU 93 OK 45 100 - 45 - 2.9/1178=10, ~3280=6...(13) HA LEU 45 - HB3 LEU 393 OK 29 97 - 30 - 392/1.8=3, 881/3.1=2...(14) HA LEU 45 - HB3 LEU 93 OK 29 97 - 30 - 392/1.8=3, 881/3.1=2...(14) HA LEU 62 - HB3 LEU 393 OK 10 60 - 17 - 2.9/3282=2, ~3281=1, 392/1.8=1 HA LEU 62 - HB3 LEU 93 OK 10 60 - 17 - 2.9/3282=2, ~3281=1 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 92 100 - 92 - 4.3=78, 391/2.1=14...(16) HA LEU 93 + HG LEU 393 OK 85 100 - 85 - 389=16, 391/2.1=13...(31) HA2 GLY 94 + HG LEU 393 OK 52 100 - 53 - 4.9/389=6, 881/2.1=5...(16) HA2 GLY 94 + HG LEU 93 OK 48 100 - 49 - 4.9/389=6, ~1180=6...(13) HA LEU 45 - HG LEU 393 OK 30 97 - 32 - 881/2.1=3, 877/2.1=3...(17) HA LEU 45 - HG LEU 93 OK 30 97 - 31 - 881/2.1=3, 877/2.1=3...(17) HA LEU 93 - QG PRO 375 OK 13 97 - 14 - 389=2, ~3277=2...(7) HA LEU 93 - QG PRO 75 OK 13 97 - 14 - 389=2, ~3277=2...(7) HA LEU 62 - HG LEU 393 OK 11 60 - 18 - 2.9/3285=2, ~3294=1...(9) HA LEU 62 - HG LEU 93 OK 11 60 - 18 - 2.9/3285=2, ~3294=2...(9) HA LEU 84 - HG LEU 393 lone 5 97 - 6 - HA LEU 84 - HG LEU 93 lone 5 97 - 5 - HA2 GLY 94 - QG PRO 75 lone 3 96 - 3 - HA2 GLY 94 - QG PRO 375 lone 3 96 - 3 - HA LEU 45 - QG PRO 375 lone 2 92 - 3 - HA LEU 45 - QG PRO 75 lone 2 92 - 3 - HA LEU 84 - QG PRO 375 lone 2 92 - 3 - ~2714=2 HA LEU 84 - QG PRO 75 lone 2 92 - 3 - ~2714=2 HD3 PRO 126 - HG LEU 393 lone 1 83 - 1 - HD3 PRO 126 - HG LEU 93 lone 1 83 - 1 - HD3 PRO 126 - QG PRO 375 lone 1 77 - 1 - HD3 PRO 126 - QG PRO 75 lone 1 77 - 1 - HA LEU 62 - QG PRO 375 lone 1 55 - 1 - HA LEU 62 - QG PRO 75 lone 1 55 - 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, 1.8/388=10...(38) HB3 LEU 45 - HA LEU 93 OK 29 81 - 37 - 3.0/3274=5, 755=3...(14) HB3 LEU 45 - HA LEU 393 OK 29 81 - 36 - 3.0/3274=5, 755=3...(12) HB3 LEU 65 - HA LEU 93 OK 25 83 - 30 - ~764=5, 765/3.0=3...(13) HB3 LEU 65 - HA LEU 393 OK 24 83 - 30 - ~764=5, 765/2.9=3...(14) HG LEU 62 - HA LEU 393 OK 16 73 - 22 - ~1173=4, 2300/2.9=3...(8) HG LEU 62 - HA LEU 93 OK 16 73 - 22 - ~1173=3, 2300/3.0=2...(8) ?HB3 LEU 73 - HA LEU 93 lone 1 81 - 2 - ?HB3 LEU 73 - HA LEU 393 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 - 4.0=97, 391/2.1=14...(15) HA LEU 93 + QD1 LEU 393 OK 83 100 - 83 - 391/2.1=13, 390=11...(27) HA2 GLY 94 + QD1 LEU 393 OK 48 100 - 49 - 2.9/3298=7, 881/2.1=5...(14) HA2 GLY 94 + QD1 LEU 93 OK 46 100 - 46 - 2.9/1179=6, ~1180=6...(12) HA LEU 45 - QD1 LEU 93 OK 33 97 - 34 - 3.0/3270=5, 3.0/3252=4...(16) HA LEU 45 - QD1 LEU 393 OK 33 97 - 34 - 3.0/3270=5, 3.0/3252=4...(16) HA LEU 62 - QD1 LEU 93 OK 13 60 - 21 - 2.9/3300=3, 3.0/3270=3...(8) HA LEU 62 - QD1 LEU 393 OK 12 60 - 20 - 3.0/3270=2, 2.9/3300=2...(8) HA LEU 84 - QD1 LEU 93 lone 6 97 - 6 - 2.5/3270=1 HA LEU 84 - QD1 LEU 393 lone 5 97 - 6 - 2.5/3270=1 HD3 PRO 126 - QD1 LEU 393 lone 1 83 - 1 - HD3 PRO 126 - QD1 LEU 93 lone 1 83 - 1 - 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 = 0.96: * HA LEU 93 + QD2 LEU 93 OK 78 100 - 78 - 4.0=54, 2.9/3253=10...(16) HA LEU 93 + QD2 LEU 393 OK 71 100 - 71 - 391=15, 389/2.1=8...(29) HA2 GLY 94 + QD2 LEU 93 OK 38 100 - 38 - 2.9/1180=7, 4.9/391=4...(14) HA2 GLY 94 - QD2 LEU 393 OK 37 100 - 37 - 2.9/1180=5, 4.9/391=4...(15) HA LEU 45 - QD2 LEU 93 OK 24 97 - 25 - 3.0/3266=3, 3.0/3253=3...(11) HA LEU 45 - QD2 LEU 393 OK 24 97 - 24 - 3.0/3266=3, 3.0/3253=3...(12) HA LEU 62 - QD2 LEU 93 poor 10 60 - 16 - 2.9/3294=2, 3.0/3266=2 HA LEU 62 - QD2 LEU 393 poor 9 60 - 16 - 2.9/3294=2, 3.0/3266=2 HA LEU 84 - QD2 LEU 93 lone 4 97 - 4 - HA LEU 84 - QD2 LEU 393 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 92 100 - 92 - 3.8=84, 887/2.1=16...(11) HA LEU 118 + QD1 LEU 418 OK 78 100 - 78 - 887/2.1=16, 529=12...(27) HA ARG 103 - QD1 LEU 418 OK 18 97 - 19 - 3558/3.1=4, 887/2.1=3...(5) HA ARG 103 - QD1 LEU 118 OK 18 97 - 18 - 3558/3.1=4, 887/2.1=3...(5) HA3 GLY 39 - QD1 LEU 418 lone 5 85 - 6 - 1510/3.1=1 HA3 GLY 39 - QD1 LEU 118 lone 5 85 - 6 - 1510/3.1=1 HA LEU 86 - QD1 LEU 418 lone 4 100 - 4 - HA LEU 86 - QD1 LEU 118 lone 4 100 - 4 - HA GLU 67 - QD1 LEU 418 lone 3 83 - 4 - HA GLU 67 - QD1 LEU 118 lone 3 83 - 3 - HA GLU 76 - QD1 LEU 418 lone 3 100 - 3 - HA GLU 76 - QD1 LEU 118 lone 2 100 - 2 - HA2 GLY 57 - QD1 LEU 418 lone 2 90 - 2 - HA2 GLY 57 - QD1 LEU 118 lone 2 90 - 2 - Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 4 out of 14 assignments used, quality = 0.84: HA LEU 118 + QD2 LEU 418 OK 55 100 - 55 - 530=9, 3.0/890=7...(25) * HA LEU 118 + QD2 LEU 118 OK 54 100 - 54 - 3.8=37, 886/2.1=7...(10) HA ARG 103 + QD2 LEU 418 OK 11 97 - 11 - 3558/3.1=2, 886/2.1=1...(5) HA ARG 103 + QD2 LEU 118 OK 10 97 - 11 - 3558/3.1=2, 886/2.1=1...(5) HA3 GLY 39 - QD2 LEU 418 lone 3 85 - 3 - HA LEU 86 - QD2 LEU 418 lone 3 100 - 3 - HA LEU 86 - QD2 LEU 118 lone 3 100 - 2 - HA3 GLY 39 - QD2 LEU 118 lone 2 85 - 3 - HA GLU 67 - QD2 LEU 418 lone 2 83 - 2 - HA GLU 76 - QD2 LEU 418 lone 2 100 - 2 - HA GLU 76 - QD2 LEU 118 lone 2 100 - 2 - HA GLU 67 - QD2 LEU 118 lone 1 83 - 2 - HA2 GLY 57 - QD2 LEU 418 lone 1 90 - 1 - HA2 GLY 57 - QD2 LEU 118 lone 1 90 - 1 - 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 90 100 - 90 - 4.3=79, 887/2.1=17...(12) HA LEU 118 + HG LEU 418 OK 83 100 - 83 - 887/2.1=17, 528=13...(25) HA ARG 103 - HG LEU 418 OK 22 97 - 23 - 3558/3.0=5, 887/2.1=3...(6) HA ARG 103 - HG LEU 118 OK 22 97 - 23 - 3558/3.0=5, 887/2.1=3...(6) HA3 GLY 39 - HG LEU 418 lone 6 85 - 7 - 1510/3.0=2, ~1504=1 HA3 GLY 39 - HG LEU 118 lone 6 85 - 7 - 1510/3.0=2, ~1504=1 HA LEU 86 - HG LEU 418 lone 5 100 - 5 - HA LEU 86 - HG LEU 118 lone 5 100 - 5 - HA GLU 67 - HG LEU 118 lone 4 83 - 4 - HA GLU 67 - HG LEU 418 lone 3 83 - 4 - HA GLU 76 - HG LEU 418 lone 3 100 - 3 - HA GLU 76 - HG LEU 118 lone 3 100 - 3 - HA2 GLY 57 - HG LEU 118 lone 2 90 - 2 - HA2 GLY 57 - HG LEU 418 lone 2 90 - 2 - 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 77 100 - 77 - 3928/2.1=12, 3.0/887=10...(36) HG3 ARG 78 - QD2 LEU 418 lone 8 95 - 8 - 3928/2.1=1 HG3 ARG 78 - QD2 LEU 118 lone 7 95 - 7 - QB ALA 42 - QD2 LEU 418 lone 6 76 - 8 - 3927/2.1=1, 3.6/3916=1 QB ALA 42 - QD2 LEU 118 lone 6 76 - 8 - 3927/2.1=1, 3.6/3916=1 QB ALA 102 - QD2 LEU 418 lone 2 83 - 3 - QB ALA 102 - QD2 LEU 118 lone 2 83 - 3 - ?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): 2 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 85 100 - 85 - 4001=16, 562/1.8=13...(38) HA ARG 123 - HB3 LEU 122 OK 34 90 - 38 - 3.0/1881=7, ~3985=6...(15) HA ARG 123 - HB3 LEU 422 OK 31 90 - 35 - 3.0/1881=5, 4046/4.4=5...(16) HA ARG 108 - HB3 LEU 422 OK 11 100 - 10 - 2.9/1250=1, 566/1.8=1...(4) HA ARG 108 - HB3 LEU 122 OK 10 100 - 10 - 2.9/1250=1, 566/1.8=1...(4) HB THR 56 - HB3 LEU 422 lone 6 83 - 8 - ~2110=1 HB THR 56 - HB3 LEU 122 lone 6 83 - 8 - ~2110=1 HA ALA 61 - HB3 LEU 422 lone 5 99 - 5 - HA ALA 61 - HB3 LEU 122 lone 5 99 - 5 - HA GLN 107 - HB3 LEU 422 lone 4 89 - 4 - 3.6/1250=1 HA GLN 107 - HB3 LEU 122 lone 4 89 - 4 - 3.6/1250=1 HB2 SER 111 - HB3 LEU 422 lone 4 100 - 3 - HB2 SER 111 - HB3 LEU 122 lone 3 100 - 3 - HA3 GLY 110 - HB3 LEU 422 lone 0 57 - 1 - HA3 GLY 110 - HB3 LEU 122 lone 0 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): 2 out of 16 assignments used, quality = 0.99: * HA LEU 122 + HG LEU 122 OK 95 100 - 95 - 4.3=82, 934/2.1=14...(23) HA LEU 122 + HG LEU 422 OK 89 100 - 89 - 563=15, 934/2.1=13...(29) HA ARG 123 - HG LEU 122 OK 37 90 - 41 - ~1884=5, 3.0/3989=5...(13) HA ARG 123 - HG LEU 422 OK 34 90 - 38 - 3.0/3989=6, 933/2.1=5...(13) HA ARG 108 - HG LEU 422 OK 13 100 - 13 - 933/2.1=2, 2.9/1248=2...(6) HA ARG 108 - HG LEU 122 OK 12 100 - 12 - 933/2.1=2, 2.9/1248=2...(6) HB THR 56 - HG LEU 422 lone 5 83 - 6 - ~2110=1, 2.1/1768=1 HB THR 56 - HG LEU 122 lone 5 83 - 6 - ~2110=1, 2.1/1768=1 HA GLN 107 - HG LEU 422 lone 5 89 - 6 - 3.6/1248=1 HA GLN 107 - HG LEU 122 lone 5 89 - 6 - 3.6/1248=1 HA ALA 61 - HG LEU 422 lone 5 99 - 5 - HA ALA 61 - HG LEU 122 lone 5 99 - 5 - HB2 SER 111 - HG LEU 422 lone 4 100 - 4 - 3740/3.0=1 HB2 SER 111 - HG LEU 122 lone 4 100 - 4 - 3740/3.0=1 HA3 GLY 110 - HG LEU 422 lone 0 57 - 1 - HA3 GLY 110 - HG LEU 122 lone 0 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 91 100 - 91 - 910/3.1=12, 3.1/908=12...(45) HG3 ARG 70 - HB3 LEU 396 lone 9 90 - 10 - HG3 ARG 70 - HB3 LEU 96 lone 9 90 - 9 - HB3 LEU 68 - HB3 LEU 396 poor 7 60 - 11 - 3.0/903=1 HB3 LEU 68 - HB3 LEU 96 poor 7 60 - 11 - 3.0/903=1 HB3 LEU 122 - HB3 LEU 396 lone 6 71 - 8 - HB3 ARG 78 - HB3 LEU 396 lone 5 90 - 6 - HB3 LEU 122 - HB3 LEU 96 lone 5 71 - 7 - HB3 ARG 78 - HB3 LEU 96 lone 5 90 - 6 - QB ALA 63 - HB3 LEU 396 lone 4 100 - 4 - QB ALA 117 - HB3 LEU 396 lone 4 78 - 5 - QB ALA 63 - HB3 LEU 96 lone 4 100 - 4 - QB ALA 117 - HB3 LEU 96 lone 4 78 - 5 - QG ARG 108 - HB3 LEU 396 lone 3 90 - 3 - QG ARG 108 - HB3 LEU 96 lone 3 90 - 3 - ?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, 3.7/908=15...(42) HD2 PRO 58 - HB3 LEU 396 OK 23 71 - 33 - 1.8/8242=7, 3.0/3333=2...(17) HD2 PRO 58 - HB3 LEU 96 OK 23 71 - 32 - 1.8/8242=7, 3.0/3333=2...(17) HA GLU 85 - HB3 LEU 396 OK 21 99 - 21 - 3032=4, 2.5/3033=3...(9) HA LEU 68 - HB3 LEU 396 OK 20 100 - 20 - 914/1.8=2, 8180/3.1=2...(8) HA GLU 85 - HB3 LEU 96 OK 20 99 - 20 - 3032=4, 2.5/3033=3...(8) HA LEU 68 - HB3 LEU 96 OK 20 100 - 19 - 914/1.8=2, 460/3.8=2...(8) HA GLU 114 - HB3 LEU 396 OK 15 81 - 19 - 2.5/3880=2, 3.6/1286=2...(10) HA GLU 114 - HB3 LEU 96 OK 15 81 - 19 - 2.5/3880=2, 927/3.1=2...(10) HA2 GLY 39 - HB3 LEU 396 lone 10 100 - 10 - 3383/4.8=2 HA2 GLY 39 - HB3 LEU 96 lone 9 100 - 9 - 3383/4.7=2 HA ALA 43 - HB3 LEU 396 poor 9 85 - 11 - 1580/4.8=2, ~1626=2, 8180/3.1=1 HA ALA 43 - HB3 LEU 96 poor 9 85 - 10 - ~1626=2, 1580/4.7=2, 8180/3.1=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 - 1580/4.7=1 HA GLU 90 - HB3 LEU 396 lone 2 60 - 4 - 3.6/1159=1 HA GLU 90 - HB3 LEU 96 lone 2 60 - 4 - 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 - 3.1=100 QD1 LEU 96 + HB3 LEU 396 OK 96 100 - 96 - 3314/3.1=18, 2.1/908=16...(44) ?HB3 LEU 73 - HB3 LEU 396 OK 23 76 - 30 - 1742/3.1=5, 911/1.8=5...(7) ?HB3 LEU 73 - HB3 LEU 96 OK 22 76 - 29 - 1742/3.1=5, 911/1.8=4...(7) 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 - 3.1=100 QD2 LEU 96 + HB3 LEU 396 OK 98 100 - 98 - 910/1.8=19, 3314/3.1=19...(46) 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=18, 932/3.1=17...(40) QB ARG 66 - HB3 LEU 396 OK 23 95 - 24 - 2426=2, ~8155=2...(10) QB ARG 66 - HB3 LEU 96 OK 22 95 - 24 - 2426=2, ~8155=2...(10) QB ALA 61 - HB3 LEU 396 OK 21 85 - 25 - 1665/8340=4, 1746/3.1=3...(8) QB ALA 61 - HB3 LEU 96 OK 20 85 - 24 - 1665/8340=4, 1746/3.1=3...(8) HB3 PRO 109 - HB3 LEU 396 OK 14 96 - 15 - 3685=1, 3.0/3335=1...(5) HB3 PRO 109 - HB3 LEU 96 OK 14 96 - 14 - 3685=1, 3322/3.1=1...(5) HB2 LYS 80 - HB3 LEU 396 lone 7 100 - 7 - HB2 LYS 80 - HB3 LEU 96 lone 6 100 - 6 - HB2 LEU 122 - HB3 LEU 396 lone 6 68 - 9 - HB2 LEU 122 - HB3 LEU 96 lone 6 68 - 9 - HB2 ARG 124 - HB3 LEU 396 lone 4 76 - 5 - HB2 ARG 124 - HB3 LEU 96 lone 4 76 - 5 - 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 - 3.1=100 QD2 LEU 96 + HB2 LEU 396 OK 98 100 - 98 - 908/1.8=19, 3314/3.1=18...(47) 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 - 3.1=100 QD1 LEU 96 + HB2 LEU 396 OK 95 100 - 95 - 3314/3.1=17, 2.1/910=15...(44) ?HB3 LEU 73 - HB2 LEU 396 OK 22 76 - 29 - 1742/3.1=5, 905/1.8=4...(7) ?HB3 LEU 73 - HB2 LEU 96 OK 22 76 - 29 - 1742/3.1=5, 905/1.8=4...(7) 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=18, 920=17...(41) HA LEU 68 - HB2 LEU 396 OK 22 100 - 22 - 903/1.8=2, 2494=2...(8) HA LEU 68 - HB2 LEU 96 OK 21 100 - 21 - 903/1.8=2, 2494=2...(8) HD2 PRO 58 - HB2 LEU 396 OK 21 71 - 30 - ~8242=5, 3.0/3337=2...(16) HD2 PRO 58 - HB2 LEU 96 OK 21 71 - 29 - ~8242=5, 3.0/3337=2...(16) HA GLU 85 - HB2 LEU 396 OK 14 99 - 14 - 3032/1.8=3, ~3033=2...(5) HA GLU 85 - HB2 LEU 96 OK 13 99 - 13 - 3032/1.8=3, ~3033=2...(4) HA GLU 114 - HB2 LEU 396 OK 11 81 - 13 - 927/3.1=2, ~3880=1...(5) HA GLU 114 - HB2 LEU 96 OK 10 81 - 13 - 927/3.1=2, 903/1.8=1...(5) HA2 GLY 39 - HB2 LEU 396 lone 9 100 - 9 - 3383/4.8=2 HA2 GLY 39 - HB2 LEU 96 lone 9 100 - 9 - 3383/4.7=2 HA ALA 43 - HB2 LEU 396 lone 8 85 - 10 - 1580/4.8=2, ~1626=2, 8180/3.1=1 HA ALA 43 - HB2 LEU 96 lone 8 85 - 10 - ~1626=2, 1580/4.7=2, 8180/3.1=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 - 1580/4.7=1 HA GLU 90 - HB2 LEU 396 lone 1 60 - 2 - HA GLU 90 - HB2 LEU 96 lone 1 60 - 2 - 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 - 3.7=100 QD1 LEU 96 + HA LEU 396 OK 97 100 - 97 - 2.1/3312=23, 3314/4.0=19...(35) ?HB3 LEU 73 - HA LEU 396 OK 25 76 - 32 - 1188/3.0=5, 1742/4.0=5...(8) ?HB3 LEU 73 - HA LEU 96 OK 24 76 - 31 - 1188/2.9=5, 1742/3.7=5...(7) 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 - 3.7=100 QD1 LEU 96 + HA LEU 396 OK 97 100 - 97 - 2.1/3312=23, 3314/4.0=19...(35) ?HB3 LEU 73 - HA LEU 396 OK 25 76 - 32 - 1188/3.0=5, 1742/4.0=5...(8) ?HB3 LEU 73 - HA LEU 96 OK 24 76 - 31 - 1188/2.9=5, 1742/3.7=5...(7) Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 2 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 - 3.1/3312=15, 1.8/920=12...(42) QG2 ILE 100 - HA LEU 96 OK 42 83 - 51 - 3465/3.7=14, 1609/3.7=12...(14) QG2 ILE 100 - HA LEU 396 OK 41 83 - 50 - 3465/4.0=12, 1609/4.0=11...(14) QD1 LEU 93 - HA LEU 96 OK 29 92 - 32 - 2.1/3288=6, 4.6/3368=5...(11) QD1 LEU 93 - HA LEU 396 OK 29 92 - 32 - 2.1/3288=5, 4.6/3368=5...(11) QG1 VAL 88 - HA LEU 96 OK 28 95 - 29 - 8193/3.7=10, 2.1/3151=4...(9) QG1 VAL 88 - HA LEU 396 OK 27 95 - 29 - 8193/4.0=9, 2.1/3151=4...(10) QG1 VAL 77 - HA LEU 96 lone 9 89 - 10 - 8193/3.7=3 QG1 VAL 77 - HA LEU 396 lone 9 89 - 10 - 8193/4.0=3 QD2 LEU 118 - HA LEU 96 lone 7 100 - 6 - 3938/3.8=1 QD2 LEU 118 - HA LEU 396 lone 6 100 - 6 - 3938/3.8=1 QD1 LEU 118 - HA LEU 96 lone 6 96 - 6 - QD1 LEU 118 - HA LEU 396 lone 6 96 - 6 - ?HB3 LEU 73 - HA LEU 96 lone 3 100 - 3 - ?HB3 LEU 73 - HA LEU 396 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, 1185/3.0=16...(31) QB ARG 66 - HA LEU 396 OK 18 95 - 19 - 909/3.0=2, 1185/3.0=2...(8) QB ALA 61 - HA LEU 396 OK 17 85 - 21 - 3.7/3369=3, 1746/4.0=3...(8) QB ARG 66 - HA LEU 96 OK 17 95 - 18 - 909/3.0=2, 1185/2.9=2...(7) QB ALA 61 - HA LEU 96 OK 16 85 - 19 - 1746/3.7=3, 3.7/3369=3...(7) HB3 PRO 109 - HA LEU 396 lone 9 96 - 9 - 909/3.0=1 HB3 PRO 109 - HA LEU 96 lone 9 96 - 9 - 909/3.0=1, 3322/3.7=1 HB2 LYS 80 - HA LEU 396 lone 6 100 - 6 - HB2 LYS 80 - HA LEU 96 lone 5 100 - 5 - HB2 LEU 122 - HA LEU 396 lone 4 68 - 6 - HB2 LEU 122 - HA LEU 96 lone 4 68 - 6 - HB2 ARG 124 - HA LEU 396 lone 3 76 - 4 - HB2 ARG 124 - HA LEU 96 lone 3 76 - 4 - 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 94 100 - 94 - 3.1/3312=17, 910/4.0=13...(41) HB3 LEU 68 - HA LEU 396 OK 11 60 - 18 - 1.8/197=2, ~2509=2...(8) HB3 LEU 68 - HA LEU 96 OK 11 60 - 18 - 1.8/197=2, ~2509=2...(8) HG3 ARG 70 - HA LEU 396 lone 9 90 - 10 - 3.0/3342=1, 902/3.0=1 HG3 ARG 70 - HA LEU 96 lone 9 90 - 10 - 3.0/3342=1, 902/3.0=1 HB3 ARG 78 - HA LEU 396 lone 7 90 - 8 - 3.9/3343=3 HB3 ARG 78 - HA LEU 96 lone 7 90 - 7 - 3.9/3343=3 HB3 LEU 122 - HA LEU 96 lone 6 71 - 8 - 3326/3.7=1 HB3 LEU 122 - HA LEU 396 lone 6 71 - 8 - QB ALA 63 - HA LEU 396 lone 5 100 - 5 - QB ALA 63 - HA LEU 96 lone 5 100 - 5 - QB ALA 117 - HA LEU 396 lone 4 78 - 5 - 2.9/3368=1 QB ALA 117 - HA LEU 96 lone 4 78 - 5 - 2.9/3368=1 QG ARG 108 - HA LEU 96 lone 2 90 - 2 - QG ARG 108 - HA LEU 396 lone 2 90 - 2 - ?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, 3.7/932=18...(30) HD2 PRO 58 - HG LEU 396 OK 20 71 - 28 - ~8242=4, 927/2.1=2...(13) HD2 PRO 58 - HG LEU 96 OK 20 71 - 28 - ~8242=4, 931/2.1=2...(13) HA LEU 68 - HG LEU 396 OK 16 100 - 16 - 914/2.9=2, 8180/2.1=2...(6) HA LEU 68 - HG LEU 96 OK 15 100 - 15 - 914/3.0=2, 8180/2.1=2...(6) HA GLU 85 - HG LEU 396 OK 12 99 - 12 - 3032/2.9=3, ~3033=2...(5) HA GLU 85 - HG LEU 96 OK 12 99 - 12 - 3032/3.0=3, ~3033=2...(5) HA GLU 114 - HG LEU 396 OK 11 81 - 13 - 927/2.1=2, 903/2.9=1...(6) HA GLU 114 - HG LEU 96 OK 10 81 - 13 - 927/2.1=2, 903/3.0=1...(5) HA ALA 43 - HG LEU 396 lone 8 85 - 10 - 2.1/1626=4, 8180/2.1=1 HA ALA 43 - HG LEU 96 lone 8 85 - 10 - 2.1/1626=4, 8180/2.1=1 HA2 GLY 39 - HG LEU 396 lone 6 100 - 6 - 8180/2.1=1 HA ALA 42 - HG LEU 396 lone 6 99 - 6 - 5.0/1626=2 HA2 GLY 39 - HG LEU 96 lone 6 100 - 6 - 8180/2.1=1 HA ALA 42 - HG LEU 96 lone 6 99 - 6 - 5.0/1626=2 HA GLU 90 - HG LEU 396 lone 1 60 - 2 - HA GLU 90 - HG LEU 96 lone 1 60 - 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 - 3.7=100 HA LEU 96 + QD1 LEU 396 OK 94 100 - 94 - 3312/2.1=19, 3.7/3314=16...(33) HD2 PRO 58 - QD1 LEU 396 OK 20 71 - 28 - ~8242=3, 3.0/3324=3...(15) HD2 PRO 58 - QD1 LEU 96 OK 20 71 - 28 - ~8242=3, 3.0/3324=3...(15) HA GLU 114 - QD1 LEU 96 OK 19 81 - 24 - 4.8/8155=6, 4.9/1679=5...(4) HA GLU 114 - QD1 LEU 396 OK 19 81 - 24 - 4.8/8155=6, 4.9/1679=5...(5) HA LEU 68 - QD1 LEU 396 OK 15 100 - 15 - 8180/2.1=2, 914/3.1=2...(5) HA LEU 68 - QD1 LEU 96 OK 15 100 - 15 - 8180/2.1=2, 914/3.1=2...(5) HA GLU 85 - QD1 LEU 396 OK 12 99 - 12 - 3032/3.1=3, ~3033=1...(4) HA GLU 85 - QD1 LEU 96 OK 12 99 - 12 - 3032/3.1=2, ~3033=1, 931/2.1=1 HA ALA 43 - QD1 LEU 96 lone 8 85 - 10 - ~1626=2, 1580/4.7=2, 8180/2.1=1 HA ALA 43 - QD1 LEU 396 lone 8 85 - 10 - ~1626=2, 1580/4.8=2, 8180/2.1=1 HA2 GLY 39 - QD1 LEU 396 lone 7 100 - 7 - 3383/4.8=1, 3.0/3359=1 HA2 GLY 39 - QD1 LEU 96 lone 7 100 - 7 - 3383/4.7=1 HA ALA 42 - QD1 LEU 396 lone 5 99 - 5 - 1580/4.8=1 HA ALA 42 - QD1 LEU 96 lone 5 99 - 5 - 1580/4.7=1 HA GLU 90 - QD1 LEU 396 lone 1 60 - 2 - HA GLU 90 - QD1 LEU 96 lone 1 60 - 2 - 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 87 100 - 87 - 3.7=74, 2.9/1189=11...(17) HA LEU 96 + QD2 LEU 396 OK 82 100 - 82 - 3312=16, 2.9/1189=11...(32) HD2 PRO 58 - QD2 LEU 96 OK 13 71 - 18 - ~8242=2, 1.8/1751=2...(5) HD2 PRO 58 - QD2 LEU 396 OK 13 71 - 18 - ~8242=2, 1.8/1751=2...(4) HA LEU 68 - QD2 LEU 396 lone 9 100 - 9 - HA LEU 68 - QD2 LEU 96 lone 9 100 - 8 - HA GLU 114 - QD2 LEU 96 lone 7 81 - 8 - 927/2.1=1 HA GLU 114 - QD2 LEU 396 lone 7 81 - 8 - 927/2.1=1 HA GLU 85 - QD2 LEU 396 lone 6 99 - 7 - 3032/3.1=2 HA GLU 85 - QD2 LEU 96 lone 6 99 - 6 - 3032/3.1=2 HA ALA 43 - QD2 LEU 96 lone 5 85 - 6 - ~1626=1, 1580/4.7=1 HA ALA 43 - QD2 LEU 396 lone 5 85 - 6 - ~1626=1, 1580/4.8=1 HA2 GLY 39 - QD2 LEU 396 lone 5 100 - 5 - HA2 GLY 39 - QD2 LEU 96 lone 5 100 - 5 - HA ALA 42 - QD2 LEU 396 lone 3 99 - 3 - HA ALA 42 - QD2 LEU 96 lone 3 99 - 3 - HA GLU 90 - QD2 LEU 96 lone 1 60 - 2 - HA GLU 90 - QD2 LEU 396 lone 1 60 - 2 - 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 91 100 - 91 - 3314/2.1=19, 1746=14...(36) Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 3.46 A): 2 out of 16 assignments used, quality = 0.98: * HA LEU 122 + QD1 LEU 122 OK 91 100 - 91 - 3.9=70, 3.0/4014=16...(19) HA LEU 122 + QD1 LEU 422 OK 82 100 - 82 - 3.0/4014=12, 934/2.1=12...(30) HA ARG 123 - QD1 LEU 122 OK 35 90 - 39 - 934/2.1=4, ~1884=3...(18) HA ARG 123 - QD1 LEU 422 OK 33 90 - 37 - 934/2.1=4, 3.0/1302=3...(18) HA ARG 108 - QD1 LEU 422 OK 13 100 - 13 - 934/2.1=1, 3634=1, 897/2.1=1 HA ARG 108 - QD1 LEU 122 OK 12 100 - 12 - 934/2.1=1, 3634=1, 897/2.1=1 HA ALA 61 - QD1 LEU 422 lone 5 99 - 5 - HA ALA 61 - QD1 LEU 122 lone 4 99 - 4 - HB2 SER 111 - QD1 LEU 422 lone 4 100 - 4 - HA GLN 107 - QD1 LEU 122 lone 4 89 - 4 - HA GLN 107 - QD1 LEU 422 lone 4 89 - 4 - HB THR 56 - QD1 LEU 422 lone 4 83 - 4 - HB2 SER 111 - QD1 LEU 122 lone 4 100 - 3 - HB THR 56 - QD1 LEU 122 lone 3 83 - 4 - HA3 GLY 110 - QD1 LEU 422 lone 0 57 - 1 - HA3 GLY 110 - QD1 LEU 122 lone 0 57 - 1 - Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 4 out of 32 assignments used, quality = 0.92: * HA LEU 122 + QD2 LEU 122 OK 65 100 - 65 - 3.9=35, 3.0/4012=8...(18) HA LEU 122 + QD2 LEU 422 OK 62 100 - 62 - 565=10, 563/2.1=7...(29) HA ARG 123 + QD2 LEU 122 OK 21 90 - 24 - 3.0/3992=3, 933/2.1=2...(10) HA ARG 123 + QD2 LEU 422 OK 20 90 - 23 - 3.0/3992=3, 933/2.1=2...(11) HA ARG 108 - QD2 LEU 422 lone 8 100 - 8 - HA ARG 108 - QD2 LEU 122 lone 7 100 - 7 - HA ARG 108 - QD2 LEU 386 lone 3 77 - 4 - HA ARG 108 - QD2 LEU 86 lone 3 77 - 4 - HA GLN 107 - QD2 LEU 422 lone 3 89 - 3 - HA GLN 107 - QD2 LEU 122 lone 3 89 - 3 - HA ALA 61 - QD2 LEU 422 lone 3 99 - 2 - HA ARG 123 - QD2 LEU 386 lone 3 65 - 4 - HA ARG 123 - QD2 LEU 86 lone 2 65 - 4 - HA ALA 61 - QD2 LEU 122 lone 2 99 - 2 - HB THR 56 - QD2 LEU 422 lone 2 83 - 3 - HB2 SER 111 - QD2 LEU 422 lone 2 100 - 2 - HB THR 56 - QD2 LEU 122 lone 2 83 - 2 - HB2 SER 111 - QD2 LEU 122 lone 2 100 - 2 - HA GLN 107 - QD2 LEU 86 lone 1 63 - 2 - HA GLN 107 - QD2 LEU 386 lone 1 63 - 2 - HA LEU 122 - QD2 LEU 386 lone 1 78 - 1 - HA LEU 122 - QD2 LEU 86 lone 1 78 - 1 - HA ALA 61 - QD2 LEU 386 lone 0 76 - 1 - HA ALA 61 - QD2 LEU 86 lone 0 76 - 1 - HB2 SER 111 - QD2 LEU 86 lone 0 78 - 1 - HB2 SER 111 - QD2 LEU 386 lone 0 78 - 0 - HA3 GLY 110 - QD2 LEU 422 lone 0 57 - 0 - HA3 GLY 110 - QD2 LEU 122 lone 0 57 - 0 - HB THR 56 - QD2 LEU 386 lone 0 58 - 0 - HB THR 56 - QD2 LEU 86 lone 0 58 - 0 - HA3 GLY 110 - QD2 LEU 386 lone 0 38 - 0 - HA3 GLY 110 - QD2 LEU 86 lone 0 38 - 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: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 943 from c13no.peaks (3.79, 3.76, 46.54 ppm; 2.40 A): 1 out of 20 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 - 100 - 1.8=100 HA3 GLY 94 - HA2 GLY 394 OK 13 100 - 13 - 2.9/3304=3, 3308/3.0=3...(6) HA LEU 62 - HA2 GLY 94 lone 4 99 - 4 - HA LEU 62 - HA2 GLY 394 lone 4 99 - 4 - HA LEU 45 - HA2 GLY 94 lone 2 71 - 3 - HA LEU 45 - HA2 GLY 394 lone 2 71 - 3 - HA LEU 84 - HA2 GLY 394 lone 1 71 - 1 - HA LEU 84 - HA2 GLY 94 lone 1 71 - 1 - HA ARG 66 - HA2 GLY 94 lone 1 96 - 1 - HA LYS 80 - HA2 GLY 394 lone 1 100 - 1 - HA GLU 113 - HA2 GLY 394 lone 1 97 - 1 - HA GLU 113 - HA2 GLY 94 lone 1 97 - 1 - HA LYS 80 - HA2 GLY 94 lone 1 100 - 1 - HA ARG 66 - HA2 GLY 394 lone 1 96 - 1 - HA VAL 104 - HA2 GLY 94 lone 1 98 - 1 - HA VAL 104 - HA2 GLY 394 lone 1 98 - 1 - HD3 PRO 58 - HA2 GLY 94 lone 1 65 - 1 - HD3 PRO 58 - HA2 GLY 394 lone 0 65 - 1 - HD3 PRO 112 - HA2 GLY 94 lone 0 87 - 0 - HD3 PRO 112 - HA2 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: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 - 100 - 1.8=100 HA LEU 93 - HA3 GLY 94 OK 28 100 - 28 - 4.9=12, 436/2.9=3...(12) HA LEU 93 - HA3 GLY 394 OK 17 100 - 17 - 3.6/3308=2, 3.0/3309=2...(10) HA2 GLY 94 - HA3 GLY 394 OK 13 100 - 13 - 3304/3.0=3, 2.9/3308=3...(6) HA LEU 62 - HA3 GLY 94 lone 3 73 - 4 - HA LEU 62 - HA3 GLY 394 lone 3 73 - 4 - HA LEU 45 - HA3 GLY 94 lone 2 99 - 2 - HA LEU 45 - HA3 GLY 394 lone 2 99 - 2 - HA LEU 84 - HA3 GLY 94 lone 1 99 - 1 - HA LEU 84 - HA3 GLY 394 lone 1 99 - 1 - HD3 PRO 126 - HA3 GLY 394 lone 0 71 - 0 - HD3 PRO 126 - HA3 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: * HA3 GLY 57 + HA3 GLY 57 OK 100 100 - 100 Peak 948 from c13no.peaks (4.21, 4.42, 45.43 ppm; 3.22 A): 1 out of 18 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 31 100 - 32 - 950=10, ~950=4...(11) HA GLU 53 - HA3 GLY 357 poor 10 71 - 14 - 3.0/2130=2, 3.6/2130=2...(6) HA GLU 53 - HA3 GLY 57 poor 10 71 - 14 - 3.0/2130=2, 3.6/2130=2...(6) HA GLU 60 - HA3 GLY 357 lone 8 92 - 9 - ~398=2, 820/3.0=2, ~822=1 HA GLU 60 - HA3 GLY 57 lone 8 92 - 9 - ~398=2, 820/3.0=2, ~822=1 HA GLU 67 - HA3 GLY 357 lone 2 100 - 2 - HA GLU 67 - HA3 GLY 57 lone 2 100 - 2 - HA3 GLY 39 - HA3 GLY 357 lone 2 100 - 2 - HA3 GLY 39 - HA3 GLY 57 lone 2 100 - 2 - HA GLU 76 - HA3 GLY 357 lone 1 92 - 1 - HA GLU 76 - HA3 GLY 57 lone 1 92 - 1 - HA LEU 118 - HA3 GLY 357 lone 1 90 - 1 - HA LEU 118 - HA3 GLY 57 lone 1 90 - 1 - HA LEU 86 - HA3 GLY 357 lone 0 87 - 0 - HA LEU 86 - HA3 GLY 57 lone 0 87 - 0 - HA ARG 103 - HA3 GLY 357 lone 0 68 - 0 - HA ARG 103 - HA3 GLY 57 lone 0 68 - 0 - Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 12 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 31 100 - 31 - 948=9, 158/3.0=4, ~948=4...(11) HA PRO 126 - HA2 GLY 357 lone 5 93 - 5 - 2151/3.7=1, 2148/3.7=1 HA PRO 126 - HA2 GLY 57 lone 5 93 - 5 - 2151/3.7=1, 2148/3.7=1 HA VAL 77 - HA2 GLY 357 lone 4 100 - 4 - HA VAL 77 - HA2 GLY 57 lone 4 100 - 4 - HA PHE 47 - HA2 GLY 357 lone 2 99 - 2 - HA PHE 47 - HA2 GLY 57 lone 2 99 - 2 - HA SER 79 - HA2 GLY 357 lone 1 78 - 1 - HA SER 79 - HA2 GLY 57 lone 1 78 - 1 - HB2 SER 79 - HA2 GLY 357 lone 1 78 - 1 - HB2 SER 79 - HA2 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: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 2 out of 18 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 47 100 - 48 - 955=13, 3.7/1505=5...(14) HA ALA 42 - HA3 GLY 339 lone 8 100 - 8 - 2.1/1510=2, ~1504=2, ~646=1 HA ALA 42 - HA3 GLY 39 lone 7 100 - 7 - 2.1/1510=2, ~1504=2, ~646=1 HA LEU 68 - HA3 GLY 339 lone 5 100 - 5 - HA LEU 68 - HA3 GLY 39 lone 5 100 - 5 - 2518/3.0=1 HA LEU 96 - HA3 GLY 339 lone 5 100 - 5 - 4.8/1499=3 HA LEU 96 - HA3 GLY 39 lone 5 100 - 5 - 4.8/1499=3 HA ALA 43 - HA3 GLY 339 lone 3 92 - 3 - 4.9/1510=1 HA ALA 43 - HA3 GLY 39 lone 3 92 - 3 - 4.9/1510=1 HD2 PRO 58 - HA3 GLY 339 lone 2 60 - 4 - HD2 PRO 58 - HA3 GLY 39 lone 2 60 - 3 - HA GLU 85 - HA3 GLY 339 lone 1 97 - 1 - HA GLU 85 - HA3 GLY 39 lone 1 97 - 1 - HA GLU 114 - HA3 GLY 339 lone 0 71 - 1 - HA GLU 114 - HA3 GLY 39 lone 0 71 - 1 - HA GLU 90 - HA3 GLY 339 lone 0 71 - 0 - HA GLU 90 - HA3 GLY 39 lone 0 71 - 0 - Peak 955 from c13no.peaks (4.21, 4.06, 46.72 ppm; 2.83 A): 2 out of 20 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 47 100 - 47 - 954=12, 1505/3.7=6...(14) HA GLU 60 - HA2 GLY 339 lone 4 96 - 4 - 638/3.0=1 HA GLU 60 - HA2 GLY 39 lone 4 96 - 4 - HA LEU 118 - HA2 GLY 339 lone 2 85 - 3 - HA LEU 118 - HA2 GLY 39 lone 2 85 - 2 - HA GLU 67 - HA2 GLY 39 lone 2 100 - 2 - HA GLU 67 - HA2 GLY 339 lone 2 100 - 2 - HA2 GLY 57 - HA2 GLY 339 lone 1 100 - 1 - HA2 GLY 57 - HA2 GLY 39 lone 1 100 - 1 - HA LEU 86 - HA2 GLY 339 lone 1 81 - 1 - HA LEU 86 - HA2 GLY 39 lone 1 81 - 1 - HA GLU 53 - HA2 GLY 339 lone 1 78 - 1 - HA GLU 53 - HA2 GLY 39 lone 1 78 - 1 - HA GLU 76 - HA2 GLY 339 lone 0 87 - 0 - HA GLU 76 - HA2 GLY 39 lone 0 87 - 0 - HA ALA 117 - HA2 GLY 339 lone 0 57 - 1 - HA ALA 117 - HA2 GLY 39 lone 0 57 - 1 - HA ARG 103 - HA2 GLY 339 lone 0 60 - 0 - HA ARG 103 - HA2 GLY 39 lone 0 60 - 0 - Peak 956 from c13no.peaks (4.06, 4.06, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 959 from c13no.peaks (3.98, 3.98, 46.40 ppm; diagonal): 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 91 100 - 91 - 2.2/14=21, 1546=20...(17) HG3 PRO 98 - HA PRO 340 OK 13 98 - 13 - 2.3/12=3, ~17=2...(5) HG3 PRO 98 - HA PRO 40 OK 12 98 - 13 - 2.3/12=3, ~17=2...(5) HG3 PRO 97 - HA PRO 340 lone 9 97 - 9 - 1.8/11=1, 1535/2.2=1 HG3 PRO 97 - HA PRO 40 lone 9 97 - 9 - 1.8/11=1, 1535/2.2=1 QB GLU 114 - HA PRO 340 lone 8 100 - 8 - 3859/3.6=3, 1535/2.2=1 QB GLU 114 - HA PRO 40 lone 8 100 - 8 - 3859/3.6=3, 1535/2.2=1 HB2 LEU 118 - HA PRO 340 lone 7 97 - 7 - 3907/3.6=1 HB2 LEU 118 - HA PRO 40 lone 7 97 - 7 - 3907/3.6=1 QB GLU 67 - HA PRO 40 lone 5 97 - 5 - QB GLU 67 - HA PRO 340 lone 5 97 - 5 - HG2 PRO 109 - HA PRO 340 lone 4 100 - 4 - 3699/3.6=3 HG2 PRO 109 - HA PRO 40 lone 4 100 - 4 - 3699/3.6=3 QB GLU 85 - HA PRO 340 lone 4 96 - 4 - QB GLU 85 - HA PRO 40 lone 4 96 - 4 - QB GLN 105 - HA PRO 340 lone 2 90 - 3 - QB GLN 105 - HA PRO 40 lone 2 90 - 3 - HB2 GLU 60 - HA PRO 340 lone 2 92 - 2 - HB2 GLU 60 - HA PRO 40 lone 2 92 - 2 - QB GLN 59 - HA PRO 340 lone 2 100 - 2 - QB GLN 59 - HA PRO 40 lone 2 100 - 2 - 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 - 1 - QB PRO 75 - HA PRO 40 lone 1 78 - 1 - QG GLU 90 - HA PRO 340 lone 1 60 - 1 - QG GLU 90 - HA PRO 40 lone 1 60 - 1 - 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 - 94 - 2149=18, 1.8/2152=17...(28) HA TYR 52 + HA PRO 358 OK 47 97 - 49 - 3.7/42=17, 5.7/46=14...(10) HA TYR 52 + HA PRO 58 OK 47 97 - 48 - 3.7/42=17, 5.7/46=14...(10) HA GLU 114 - HA PRO 358 OK 30 100 - 31 - 832/3.6=4, 504/2.3=4...(10) HA GLU 114 - HA PRO 58 OK 30 100 - 30 - 3874/3.6=4, 504/2.3=4...(10) HA GLU 85 - HA PRO 358 OK 20 87 - 23 - ~2171=4, 326/2.3=3...(9) HA GLU 85 - HA PRO 58 OK 20 87 - 23 - ~2171=4, 326/2.3=3...(9) HA LEU 96 - HA PRO 358 OK 18 71 - 25 - ~8254=3, ~1183=3...(12) HA LEU 96 - HA PRO 58 OK 18 71 - 25 - ~8254=3, ~1183=3...(12) HA LEU 68 - HA PRO 358 poor 8 73 - 11 - ~2172=2, 2142/2.3=1...(5) HA LEU 68 - HA PRO 58 poor 8 73 - 11 - ~2172=2, 2142/2.3=1...(5) HA ALA 63 - HA PRO 358 lone 8 97 - 8 - 832/3.6=2, 876/875=1 HA ALA 63 - HA PRO 58 lone 8 97 - 8 - 832/3.6=2, 876/875=1 HA GLN 64 - HA PRO 358 lone 6 60 - 9 - 832/3.6=2 HA GLN 64 - HA PRO 58 lone 6 60 - 9 - 832/3.6=2 HA2 GLY 39 - HA PRO 358 lone 3 60 - 6 - 1503/2.3=1 HA2 GLY 39 - HA PRO 58 lone 3 60 - 5 - 1503/2.3=1 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 85 100 - 85 - 2152=16, 1.8/2149=12...(29) HD2 PRO 97 - HA PRO 358 OK 26 100 - 27 - 3423/46=2, 2141/2.3=2...(13) HD2 PRO 97 - HA PRO 58 OK 26 100 - 26 - 3423/46=2, 2141/2.3=2...(13) HD3 PRO 98 - HA PRO 358 OK 26 83 - 31 - 2.3/118=3, ~8252=3...(15) HD3 PRO 98 - HA PRO 58 OK 26 83 - 31 - 2.3/118=3, ~8252=3...(15) HD2 PRO 126 - HA PRO 358 OK 21 99 - 21 - 1.8/4082=3, 4083=3...(11) HA GLU 54 - HA PRO 358 OK 21 90 - 23 - 2183/46=3, 2183/46=3...(9) HD2 PRO 126 - HA PRO 58 OK 21 99 - 21 - 1.8/4082=3, 4083=3...(10) HA GLU 54 - HA PRO 58 OK 21 90 - 23 - 2183/46=3, 2183/46=3...(9) HD3 PRO 112 - HA PRO 358 OK 15 98 - 16 - 3759/2.3=3, ~2137=2...(5) HD3 PRO 112 - HA PRO 58 OK 15 98 - 16 - 3759/2.3=3, ~2137=2...(5) HA GLU 113 - HA PRO 358 lone 8 89 - 9 - 834/3.6=2, 4.8/978=1 HA GLU 113 - HA PRO 58 lone 8 89 - 9 - 834/3.6=2, 4.8/978=1 HA VAL 104 - HA PRO 58 lone 6 87 - 6 - ~3596=1 HA VAL 104 - HA PRO 358 lone 5 87 - 6 - ~3596=1 HA ARG 48 - HA PRO 358 lone 5 85 - 6 - 2001/3.6=3 HA ARG 48 - HA PRO 58 lone 4 85 - 5 - 2001/3.6=3 HA ARG 66 - HA PRO 58 lone 4 92 - 5 - HA ARG 66 - HA PRO 358 lone 4 92 - 5 - HA2 GLY 110 - HA PRO 358 lone 4 100 - 4 - HA2 GLY 110 - HA PRO 58 lone 4 100 - 4 - HA GLU 81 - HA PRO 358 lone 3 87 - 3 - HA GLU 81 - HA PRO 58 lone 3 87 - 3 - HA3 GLY 94 - HA PRO 58 lone 2 65 - 3 - HA3 GLY 94 - HA PRO 358 lone 2 65 - 2 - HA LYS 80 - HA PRO 358 lone 1 71 - 2 - HA LYS 80 - HA PRO 58 lone 1 71 - 2 - QA GLY 128 - HA PRO 358 lone 1 76 - 1 - QA GLY 128 - HA PRO 58 lone 1 76 - 1 - 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=8...(29) HD3 PRO 98 + HG2 PRO 98 OK 50 50 - 100 - 2.3=100 HD3 PRO 98 - HG2 PRO 398 OK 18 50 - 36 - ~409=6, ~413=5, ~3446=5...(11) HD2 PRO 97 - HG3 PRO 358 OK 17 100 - 18 - 2146/2.3=2, 2141/2.3=1...(5) HD2 PRO 97 - HG3 PRO 58 OK 17 100 - 17 - 2146/2.3=2, 2141/2.3=1...(5) HA GLU 54 - HG3 PRO 358 OK 17 90 - 19 - 2.9/2167=4, 101/1.8=3...(5) HA GLU 54 - HG3 PRO 58 OK 17 90 - 19 - 2.9/2167=4, 101/1.8=3...(5) HD3 PRO 98 - HG3 PRO 358 OK 17 83 - 21 - ~8252=2, 3.6/1096=2...(10) HD3 PRO 98 - HG3 PRO 58 OK 17 83 - 20 - ~8252=2, 3.6/1096=2...(10) HD2 PRO 97 - HG2 PRO 398 OK 15 68 - 22 - 3384/4.6=6, ~1108=2...(12) HD3 PRO 58 - HG2 PRO 398 OK 14 69 - 20 - 1.8/996=3, 2155/2.3=2...(7) HD3 PRO 58 - HG2 PRO 98 OK 14 69 - 20 - 1.8/996=3, 2155/2.3=2...(7) HD3 PRO 112 - HG3 PRO 358 lone 9 98 - 9 - 3759/2.3=2, ~2137=1 HD3 PRO 112 - HG3 PRO 58 lone 9 98 - 9 - 3759/2.3=2, ~2137=1 HD2 PRO 126 - HG3 PRO 358 lone 9 99 - 9 - 4083/3.8=1 HD2 PRO 126 - HG3 PRO 58 lone 9 99 - 9 - 4083/3.8=1 HD2 PRO 97 - HG2 PRO 98 poor 7 68 - 10 - ~3399=2, ~3398=2 HA VAL 104 - HG2 PRO 98 poor 6 53 - 12 - 3.0/735=1, ~3596=1...(4) HA VAL 104 - HG2 PRO 398 poor 6 53 - 12 - 3.0/735=1, ~3596=1...(4) HA ARG 66 - HG3 PRO 58 lone 4 92 - 4 - HA ARG 66 - HG3 PRO 358 lone 4 92 - 4 - HA VAL 104 - HG3 PRO 58 lone 4 87 - 4 - HA VAL 104 - HG3 PRO 358 lone 4 87 - 4 - HA GLU 113 - HG3 PRO 358 lone 3 89 - 4 - HA GLU 113 - HG3 PRO 58 lone 3 89 - 4 - HA2 GLY 110 - HG3 PRO 358 lone 2 100 - 2 - HA2 GLY 110 - HG3 PRO 58 lone 2 100 - 2 - HA GLU 81 - HG3 PRO 358 lone 2 87 - 2 - HA GLU 81 - HG3 PRO 58 lone 2 87 - 2 - HA GLU 54 - HG2 PRO 398 lone 2 56 - 3 - HA GLU 54 - HG2 PRO 98 lone 2 56 - 3 - HA ARG 48 - HG3 PRO 358 lone 1 85 - 2 - HA GLU 81 - HG2 PRO 98 lone 1 53 - 2 - HA GLU 81 - HG2 PRO 398 lone 1 53 - 2 - HA ARG 48 - HG3 PRO 58 lone 1 85 - 1 - HA LYS 80 - HG3 PRO 358 lone 1 71 - 2 - HA LYS 80 - HG3 PRO 58 lone 1 71 - 2 - HD3 PRO 112 - HG2 PRO 398 lone 1 64 - 2 - HD3 PRO 112 - HG2 PRO 98 lone 1 64 - 2 - HD2 PRO 126 - HG2 PRO 398 lone 1 66 - 1 - HD2 PRO 126 - HG2 PRO 98 lone 1 66 - 1 - HA2 GLY 110 - HG2 PRO 398 lone 1 68 - 1 - HA2 GLY 110 - HG2 PRO 98 lone 1 68 - 1 - HA3 GLY 94 - HG3 PRO 58 lone 1 65 - 1 - HA3 GLY 94 - HG3 PRO 358 lone 0 65 - 1 - HA ARG 48 - HG2 PRO 398 lone 0 51 - 1 - HA ARG 48 - HG2 PRO 98 lone 0 51 - 1 - QA GLY 128 - HG3 PRO 358 lone 0 76 - 0 - QA GLY 128 - HG3 PRO 58 lone 0 76 - 0 - HA LYS 80 - HG2 PRO 98 lone 0 41 - 1 - HA LYS 80 - HG2 PRO 398 lone 0 41 - 1 - HA GLU 113 - HG2 PRO 398 lone 0 55 - 1 - HA GLU 113 - HG2 PRO 98 lone 0 55 - 1 - HA ARG 66 - HG2 PRO 398 lone 0 58 - 0 - HA ARG 66 - HG2 PRO 98 lone 0 58 - 0 - QA GLY 128 - HG2 PRO 398 lone 0 45 - 0 - QA GLY 128 - HG2 PRO 98 lone 0 45 - 0 - HA3 GLY 94 - HG2 PRO 398 lone 0 38 - 0 - HA3 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=13, 2150/2.3=9...(30) HA TYR 52 - HG3 PRO 358 OK 25 97 - 26 - 3.0/795=5, 2150/2.3=3...(11) HA TYR 52 - HG3 PRO 58 OK 25 97 - 26 - 3.0/795=5, 2150/2.3=3...(11) HA GLU 114 - HG3 PRO 358 OK 20 100 - 20 - 504/2.3=3, 502/1.8=3...(9) HA GLU 114 - HG3 PRO 58 OK 19 100 - 20 - 504/2.3=3, 502/1.8=2...(9) HD2 PRO 58 - HG2 PRO 398 OK 19 69 - 27 - 996=5, 2144/2.3=2...(15) HD2 PRO 58 - HG2 PRO 98 OK 18 69 - 27 - 996=5, 2144/2.3=2...(15) HA GLU 85 - HG3 PRO 358 OK 16 87 - 18 - 3.0/1083=3, 325/1.8=3...(11) HA GLU 85 - HG3 PRO 58 OK 16 87 - 18 - 3.0/1083=3, 325/1.8=3...(11) HA LEU 96 - HG3 PRO 358 OK 12 71 - 17 - ~8242=2, ~2162=1...(7) HA LEU 96 - HG3 PRO 58 OK 12 71 - 16 - ~8242=2, ~2162=1...(7) HA LEU 68 - HG3 PRO 358 OK 11 73 - 15 - 3.0/2491=2, 4.0/2500=2 HA LEU 68 - HG3 PRO 58 OK 11 73 - 15 - 3.0/2491=2, 4.0/2500=2 HA2 GLY 39 - HG2 PRO 398 poor 5 34 - 14 - 1500/4.6=3, ~640=3...(7) HA2 GLY 39 - HG2 PRO 98 poor 5 34 - 14 - 1500/4.6=3, ~640=3...(7) HA ALA 63 - HG3 PRO 358 lone 3 97 - 3 - HA ALA 63 - HG3 PRO 58 lone 3 97 - 3 - HA2 GLY 39 - HG3 PRO 358 lone 3 60 - 4 - HA2 GLY 39 - HG3 PRO 58 lone 2 60 - 4 - HA GLU 85 - HG2 PRO 98 lone 2 53 - 4 - 3.0/1083=1 HA GLU 85 - HG2 PRO 398 lone 2 53 - 4 - 3.0/1083=1 HA GLN 64 - HG3 PRO 358 lone 2 60 - 3 - HA GLN 64 - HG3 PRO 58 lone 2 60 - 3 - HA TYR 52 - HG2 PRO 398 lone 1 63 - 2 - HA TYR 52 - HG2 PRO 98 lone 1 63 - 2 - HA GLU 114 - HG2 PRO 98 lone 1 68 - 1 - HA GLU 114 - HG2 PRO 398 lone 1 68 - 1 - HA LEU 96 - HG2 PRO 398 lone 1 41 - 2 - HA LEU 96 - HG2 PRO 98 lone 1 41 - 2 - HA LEU 68 - HG2 PRO 398 lone 1 43 - 1 - HA LEU 68 - HG2 PRO 98 lone 1 43 - 1 - HA ALA 63 - HG2 PRO 398 lone 0 63 - 0 - HA ALA 63 - HG2 PRO 98 lone 0 63 - 0 - HA GLN 64 - HG2 PRO 398 lone 0 34 - 0 - HA GLN 64 - HG2 PRO 98 lone 0 34 - 0 - 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 81 100 - 81 - 123/2.3=13, 119/2.3=13...(23) HA PRO 58 - HG2 PRO 398 OK 19 69 - 28 - 118=4, 3.6/996=3...(14) HA PRO 58 - HG2 PRO 98 OK 19 69 - 28 - 118=4, 3.6/996=3...(13) HA GLU 125 - HG3 PRO 358 OK 18 81 - 22 - 123/2.3=4, 2159/1.8=3...(6) HA GLU 125 - HG3 PRO 58 OK 18 81 - 22 - 123/2.3=4, 2159/1.8=3...(6) HA ARG 78 - HG3 PRO 358 lone 7 78 - 9 - 3.0/1024=2, 119/2.3=1...(4) HA ARG 78 - HG3 PRO 58 lone 7 78 - 9 - 3.0/1024=2, 119/2.3=1...(4) HA ARG 78 - HG2 PRO 398 lone 1 46 - 2 - HA ARG 78 - HG2 PRO 98 lone 1 46 - 2 - HA GLU 125 - HG2 PRO 398 lone 1 48 - 2 - HA GLU 125 - HG2 PRO 98 lone 1 48 - 2 - 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=10, 2.3/2150=9...(33) HB VAL 119 - HD2 PRO 358 OK 38 98 - 38 - 2.1/2145=5, ~2139=5...(14) HB VAL 119 - HD2 PRO 58 OK 37 98 - 38 - 2.1/2145=5, ~2139=5...(14) HG3 GLU 114 - HD2 PRO 358 OK 26 98 - 26 - 1.8/1444=4, 1446=4...(12) HG3 GLU 114 - HD2 PRO 58 OK 25 98 - 26 - 1.8/1444=4, 1446=4...(11) QG GLU 54 - HD2 PRO 358 OK 19 100 - 19 - 1446=2, 2188/1.8=2...(9) QG GLU 54 - HD2 PRO 58 OK 18 100 - 19 - 1446=2, 2188/1.8=2...(8) HG2 PRO 97 - HD2 PRO 358 OK 17 76 - 22 - 2.3/2146=2, 3408=2...(7) HG2 PRO 97 - HD2 PRO 58 OK 16 76 - 22 - 2.3/2146=2, 3408=2...(7) HG3 GLU 67 - HD2 PRO 358 OK 14 99 - 14 - ~8256=2, 2449/3.0=1...(4) HG3 GLU 67 - HD2 PRO 58 OK 14 99 - 14 - ~8256=2, 2449/3.0=1, 2453=1 HG2 PRO 40 - HD2 PRO 358 OK 14 99 - 13 - 2158=2, ~1542=1, 2154/1.8=1 HG2 PRO 40 - HD2 PRO 58 OK 13 99 - 13 - 2158=1, ~1542=1 HG3 GLU 85 - HD2 PRO 358 OK 11 100 - 11 - 1389=2, 2.5/331=2...(5) HG3 GLU 85 - HD2 PRO 58 OK 11 100 - 11 - 1389=2, 2.5/331=2...(5) HB2 PRO 38 - HD2 PRO 358 lone 10 99 - 10 - HB2 PRO 38 - HD2 PRO 58 lone 10 99 - 9 - HB2 LEU 89 - HD2 PRO 358 lone 7 100 - 7 - HB2 LEU 89 - HD2 PRO 58 lone 7 100 - 7 - HB2 GLN 64 - HD2 PRO 358 lone 4 78 - 5 - HB2 GLN 64 - HD2 PRO 58 lone 4 78 - 5 - HG3 GLU 76 - HD2 PRO 358 lone 2 76 - 3 - HG3 GLU 76 - HD2 PRO 58 lone 2 76 - 3 - 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=10, 984=9...(30) HG2 PRO 98 - HD2 PRO 358 OK 27 99 - 27 - 2.3/2144=2, 984=2...(15) HG2 PRO 98 - HD2 PRO 58 OK 26 99 - 27 - 2.3/2144=2, 984=2...(15) HB VAL 77 - HD2 PRO 358 lone 8 100 - 8 - 3.0/2148=2 HB VAL 77 - HD2 PRO 58 lone 8 100 - 8 - 3.0/2148=1 HG3 GLU 113 - HD2 PRO 358 lone 2 60 - 4 - HG3 GLU 113 - HD2 PRO 58 lone 2 60 - 4 - 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 70 100 - 71 - 1006=13, 1.8/1005=12...(17) HA PRO 112 - HA PRO 375 poor 10 83 - 12 - 2.3/245=2, 1036/4.8=2...(4) HA PRO 112 - HA PRO 75 poor 10 83 - 12 - 2.3/245=2, 1036/4.8=2...(4) HA ILE 100 - HA PRO 375 lone 9 97 - 9 - 3.0/2693=2, 3.2/2694=2...(4) HA ILE 100 - HA PRO 75 lone 9 97 - 9 - 3.0/2693=1, 3.2/2694=1...(4) HB3 SER 111 - HA PRO 375 lone 7 99 - 7 - 3733/4.8=1, 2689/3.6=1 HB3 SER 111 - HA PRO 75 lone 7 99 - 7 - 3733/4.8=1, 2689/3.6=1 HA PHE 92 - HA PRO 375 lone 4 99 - 4 - HA GLN 71 - HA PRO 375 lone 4 81 - 5 - HA PHE 92 - HA PRO 75 lone 4 99 - 4 - HA GLN 71 - HA PRO 75 lone 4 81 - 5 - HA GLN 105 - HA PRO 375 lone 4 68 - 6 - 3.6/2714=2 HA GLN 105 - HA PRO 75 lone 4 68 - 5 - 3.6/2714=2 HB3 SER 79 - HA PRO 375 lone 3 100 - 3 - HB3 SER 79 - HA PRO 75 lone 3 100 - 3 - HA ARG 46 - HA PRO 375 lone 1 85 - 2 - HA ARG 46 - HA PRO 75 lone 1 85 - 2 - QA GLY 121 - HA PRO 375 lone 1 76 - 1 - QA GLY 121 - HA PRO 75 lone 1 76 - 1 - Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 2 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 77 100 - 77 - 2705/3.6=17, 1005=13...(17) HD3 ARG 70 - HA PRO 375 OK 31 93 - 33 - 3.0/2676=8, 2590/3.6=7...(10) HD3 ARG 70 - HA PRO 75 OK 31 93 - 33 - 3.0/2676=8, 2590/3.6=7...(10) QD ARG 74 - HA PRO 75 OK 26 89 - 29 - 2653/4.8=11, 2675/3.6=5...(6) QD ARG 74 - HA PRO 375 OK 23 89 - 27 - 2653/4.8=7, 3.2/2693=5...(6) HD2 ARG 44 - HA PRO 375 lone 9 100 - 9 - 1819/3.5=2, 2701/2.2=1 HD2 ARG 44 - HA PRO 75 lone 9 100 - 9 - 1819/3.5=2, 2701/2.2=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 57 100 - 57 - 1006/1.8=10, 3.5/2705=9...(14) HA ARG 124 - HD3 PRO 375 OK 13 89 - 15 - 1006/1.8=2, 3.0/2703=2...(7) HA ARG 124 - HD3 PRO 75 OK 13 89 - 14 - 1006/1.8=2, 247/2.9=2...(6) HA GLN 107 - HD3 PRO 375 OK 11 78 - 15 - 4.8/2690=4, 3.6/2703=3 HA GLN 107 - HD3 PRO 75 OK 11 78 - 15 - 4.8/2690=4, 3.6/2703=3...(4) HA ARG 123 - HD3 PRO 375 lone 7 76 - 9 - 3.6/2703=2, 1006/1.8=1 HA ARG 123 - HD3 PRO 75 lone 7 76 - 8 - 3.6/2703=2, 1006/1.8=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 57 100 - 57 - 1005/1.8=9, 2.2/2686=8...(14) HA ARG 124 - HD2 PRO 375 OK 13 89 - 14 - 3.0/2707=2, 1005/1.8=2...(5) HA ARG 124 - HD2 PRO 75 OK 12 89 - 13 - 3.0/2707=2, 1005/1.8=2...(5) HA GLN 107 - HD2 PRO 375 OK 12 78 - 15 - 3.6/500=5, 4.8/2691=4 HA GLN 107 - HD2 PRO 75 OK 12 78 - 15 - 3.6/500=5, 4.8/2691=4 HA ARG 123 - HD2 PRO 375 poor 8 76 - 10 - 3.6/2707=2, 1005/1.8=1 HA ARG 123 - HD2 PRO 75 lone 7 76 - 9 - 3.6/2707=2, 1005/1.8=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 - 3.9/2705=11, 2.2/1005=11...(23) HG2 PRO 109 - HD3 PRO 375 OK 31 89 - 36 - 2.3/2688=7, ~2696=6...(13) HG2 PRO 109 - HD3 PRO 75 OK 31 89 - 35 - 2.3/2688=7, ~2696=6...(13) HB2 PRO 112 - HD3 PRO 375 OK 21 98 - 22 - 2686/1.8=3, 2.3/2677=3...(8) HB2 PRO 112 - HD3 PRO 75 OK 21 98 - 21 - 2686/1.8=3, 3802/3.8=3...(7) QB GLN 105 - HD3 PRO 375 lone 5 99 - 5 - QB GLN 105 - HD3 PRO 75 lone 5 99 - 5 - HB3 PRO 58 - HD3 PRO 375 lone 2 93 - 2 - HB3 PRO 58 - HD3 PRO 75 lone 2 93 - 2 - HG3 PRO 98 - HD3 PRO 375 lone 1 95 - 1 - HG3 PRO 98 - HD3 PRO 75 lone 1 95 - 1 - HG3 PRO 97 - HD3 PRO 375 lone 1 97 - 1 - HG3 PRO 97 - HD3 PRO 75 lone 1 97 - 1 - QG PRO 126 - HD3 PRO 375 lone 1 81 - 1 - QG PRO 126 - HD3 PRO 75 lone 1 81 - 1 - HB3 PRO 38 - HD3 PRO 375 lone 1 98 - 1 - HB3 PRO 38 - HD3 PRO 75 lone 1 98 - 1 - QB GLU 114 - HD3 PRO 375 lone 1 71 - 1 - QB GLN 59 - HD3 PRO 375 lone 1 81 - 1 - QB GLU 114 - HD3 PRO 75 lone 1 71 - 1 - QB GLN 59 - HD3 PRO 75 lone 1 81 - 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 69 100 - 69 - 2.2/2689=10, 2.0/1009=7...(24) QB ARG 70 + HD3 PRO 375 OK 53 99 - 54 - 2.5/2688=9, 2.5/2678=6...(21) QB ARG 70 + HD3 PRO 75 OK 52 99 - 53 - 2.5/2688=9, 2.5/2678=6...(21) HB2 PRO 109 - HD3 PRO 375 OK 31 100 - 32 - 3.0/2688=5, ~2696=5...(12) HB2 PRO 109 - HD3 PRO 75 OK 31 100 - 31 - 3.0/2688=5, ~2696=5...(11) QB GLU 76 - HD3 PRO 375 OK 27 100 - 27 - 3.2/2705=9, ~310=5...(8) QB GLU 76 - HD3 PRO 75 OK 26 100 - 26 - 3.2/2705=7, ~2719=7...(8) HG LEU 93 - HD3 PRO 375 OK 19 97 - 20 - 2.1/2681=5, ~3277=2...(7) HG LEU 93 - HD3 PRO 75 OK 19 97 - 19 - 2.1/2681=5, ~3277=2...(7) QB ARG 123 - HD3 PRO 375 OK 13 95 - 13 - 4.0/2703=2, 2.5/2690=2, ~2691=1 QB ARG 123 - HD3 PRO 75 OK 11 95 - 12 - 4.0/2703=2, 2.5/2690=1, ~2691=1 HB2 ARG 103 - HD3 PRO 375 lone 5 98 - 5 - HB2 ARG 103 - HD3 PRO 75 lone 4 98 - 4 - HB3 GLU 60 - HD3 PRO 375 lone 3 87 - 3 - 2234/4.4=1 HB3 GLU 60 - HD3 PRO 75 lone 2 87 - 3 - 2234/4.8=1 HB2 GLU 53 - HD3 PRO 375 lone 2 95 - 2 - HB2 GLU 53 - HD3 PRO 75 lone 2 95 - 2 - HB3 PRO 98 - HD3 PRO 375 lone 2 100 - 2 - HB3 PRO 98 - HD3 PRO 75 lone 2 100 - 1 - HB3 PRO 126 - HD3 PRO 375 lone 1 100 - 1 - HB3 PRO 126 - HD3 PRO 75 lone 1 100 - 1 - HB VAL 104 - HD3 PRO 75 lone 1 81 - 1 - HB VAL 104 - HD3 PRO 375 lone 1 81 - 1 - QB GLN 82 - HD3 PRO 375 lone 1 96 - 1 - QB GLN 82 - HD3 PRO 75 lone 1 96 - 1 - 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 76 100 - 76 - 1.8/474=17, 3677/3.6=16...(12) HA ARG 70 - HA PRO 409 OK 21 89 - 23 - 3684/3.8=4, ~3704=3...(9) HA ARG 70 - HA PRO 109 OK 20 89 - 23 - 3684/3.8=4, ~3704=3...(9) Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 2 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 70 100 - 71 - 3682=14, 3683/3.6=13...(13) HB2 ARG 108 - HA PRO 409 OK 20 92 - 22 - 4.8/474=8, 4.8/1016=6...(5) QD LYS 80 - HA PRO 409 OK 19 99 - 19 - 2879/3.8=4, 2.5/2877=3...(6) QD LYS 80 - HA PRO 109 OK 19 99 - 19 - 2879/3.8=4, 2.5/2877=3...(6) HG2 ARG 70 - HA PRO 409 OK 18 100 - 18 - 1193/3.6=4, ~3688=3...(8) HG2 ARG 70 - HA PRO 109 OK 17 100 - 17 - 1193/3.6=4, ~3688=3...(8) HB2 LEU 62 - HA PRO 109 OK 13 100 - 13 - ~3686=3, ~8302=2...(7) HB2 LEU 62 - HA PRO 409 OK 13 100 - 13 - ~3686=3, ~8302=2...(7) HB2 LEU 86 - HA PRO 109 OK 12 90 - 13 - ~3692=2, ~3691=2...(4) HB2 LEU 86 - HA PRO 409 OK 12 90 - 13 - ~3692=2, ~3691=2...(4) QE MET 83 - HA PRO 409 poor 8 71 - 12 - 1640/3.6=3, 1644=3...(4) QE MET 83 - HA PRO 109 poor 8 71 - 11 - 1640/3.6=3, 1644=3...(4) HB2 ARG 108 - HA PRO 109 lone 8 92 - 9 - 3668/3.6=3, 3669/3.6=3 QB LEU 84 - HA PRO 109 lone 8 99 - 8 - 1256/3.6=2, 4.7/473=1 QB LEU 84 - HA PRO 409 lone 8 99 - 8 - 1256/3.6=2, 4.7/473=1 HB2 LEU 45 - HA PRO 409 lone 6 99 - 6 - 4.0/130=2 HB2 LEU 45 - HA PRO 109 lone 5 99 - 5 - 4.0/130=2 HG2 ARG 78 - HA PRO 409 lone 3 83 - 4 - HG2 ARG 78 - HA PRO 109 lone 3 83 - 3 - HG3 ARG 123 - HA PRO 409 lone 2 100 - 2 - HG3 ARG 123 - HA PRO 109 lone 2 100 - 2 - HG3 ARG 103 - HA PRO 409 lone 2 100 - 2 - HG3 ARG 103 - HA PRO 109 lone 2 100 - 2 - 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 409 lone 0 29 - 1 - ?HB3 LEU 73 - HA PRO 109 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 54 100 - 54 - 3687=11, 1.8/472=7...(14) HB3 PRO 112 - HA PRO 409 OK 11 78 - 14 - 1255/3.6=2, 3.9/3693=2 HB3 PRO 112 - HA PRO 109 OK 11 78 - 14 - 1255/3.6=2, 3.9/3693=2 HB2 LYS 80 - HA PRO 409 lone 6 95 - 7 - 4.8/2877=1, 4.8/2876=1 HB2 LYS 80 - HA PRO 109 lone 6 95 - 7 - 4.8/2877=1, 4.8/2876=1 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 409 lone 3 96 - 3 - HG LEU 96 - HA PRO 109 lone 3 96 - 3 - HB2 ARG 124 - HA PRO 409 lone 1 97 - 1 - HB2 ARG 124 - HA PRO 109 lone 1 97 - 1 - QB ARG 66 - HA PRO 409 lone 1 71 - 1 - QB ARG 66 - HA PRO 109 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): 3 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 83 100 - 83 - 2.3/485=13, ~488=10...(25) HA GLU 113 + HA PRO 412 OK 45 99 - 46 - 3821/3.6=8, 3.6/3803=7...(16) HA GLU 113 - HA PRO 112 OK 32 99 - 33 - 3.6/3803=7, ~1269=5...(12) HA LEU 62 - HA PRO 412 OK 31 71 - 44 - 3.7/3742=12, 4.0/3745=10...(12) HA2 GLY 110 - HA PRO 412 OK 29 95 - 31 - 3.6/557=4, 3718/3.6=4...(13) HA2 GLY 110 - HA PRO 112 OK 27 95 - 28 - 3718/3.5=3, 3714/2.3=3...(13) HA LEU 62 - HA PRO 112 OK 26 71 - 37 - 4.0/3745=9, 3.7/3742=8...(11) HD2 PRO 97 - HA PRO 412 OK 19 96 - 20 - 2.3/3741=2, 3800/2.3=2...(11) HD2 PRO 97 - HA PRO 112 OK 18 96 - 19 - 2.3/3741=2, 3800/2.3=2...(11) HD3 PRO 58 - HA PRO 412 OK 12 98 - 12 - 2.3/3741=2, 2153/2.3=1 HD3 PRO 58 - HA PRO 112 OK 12 98 - 12 - 2.3/3741=2, 2153/2.3=1 HA ARG 66 - HA PRO 112 lone 8 99 - 8 - HA ARG 66 - HA PRO 412 lone 8 99 - 8 - HA VAL 104 - HA PRO 412 lone 7 98 - 7 - 3.0/3804=1, 3.6/514=1 HA VAL 104 - HA PRO 112 lone 7 98 - 7 - 3.0/3804=1, 3.6/514=1 HA LYS 80 - HA PRO 412 lone 5 90 - 5 - HA LYS 80 - HA PRO 112 lone 5 90 - 5 - HA3 GLY 94 - HA PRO 112 lone 3 87 - 4 - 2.9/435=1 HA3 GLY 94 - HA PRO 412 lone 3 87 - 3 - HD2 PRO 126 - HA PRO 412 lone 2 90 - 3 - HD2 PRO 126 - HA PRO 112 lone 2 90 - 3 - HA ARG 48 - HA PRO 412 lone 2 63 - 3 - 3.6/757=1 HA ARG 48 - HA PRO 112 lone 2 63 - 3 - 3.6/757=1 HA GLU 81 - HA PRO 412 lone 2 65 - 3 - HA GLU 81 - HA PRO 112 lone 2 65 - 3 - HD3 PRO 98 - HA PRO 412 lone 2 60 - 3 - HD3 PRO 98 - HA PRO 112 lone 2 60 - 3 - HA GLU 54 - HA PRO 412 lone 1 71 - 2 - HA GLU 54 - HA PRO 112 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 85 100 - 85 - 2.3/485=14, 549/3.6=12...(25) HA ARG 74 - HA PRO 412 OK 28 100 - 28 - 3799/2.3=4, 3802/2.3=3...(13) HA ARG 74 - HA PRO 112 OK 27 100 - 27 - 3799/2.3=4, 3802/2.3=3...(13) HA PHE 50 - HA PRO 412 OK 16 99 - 16 - 3.7/83=2, 3799/2.3=2...(8) HA PHE 50 - HA PRO 112 OK 16 99 - 16 - 3.7/83=2, 3799/2.3=2...(8) HA ALA 102 - HA PRO 412 lone 8 100 - 8 - 1587/2.3=2 HA ALA 102 - HA PRO 112 lone 8 100 - 8 - 1587/2.3=2 HA GLN 64 - HA PRO 412 lone 7 95 - 7 - HA GLN 64 - HA PRO 112 lone 7 95 - 7 - HA GLU 99 - HA PRO 412 lone 4 87 - 5 - HA GLU 99 - HA PRO 112 lone 4 87 - 5 - HA PRO 98 - HA PRO 412 lone 2 63 - 3 - HA PRO 98 - HA PRO 112 lone 2 63 - 2 - Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 2 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 77 100 - 77 - 2.3/485=11, 3798/2.3=9...(30) HB3 GLU 113 - HA PRO 412 OK 31 97 - 32 - 3827/3.6=7, 4.2/3803=5...(14) HB3 GLU 113 - HA PRO 112 OK 29 97 - 30 - 3827/3.5=10, 4.2/3803=5...(12) QB ALA 61 - HA PRO 412 OK 20 92 - 21 - 3.7/877=3, 1604=2...(7) HB2 ARG 74 - HA PRO 412 OK 19 95 - 20 - 3798/2.3=2, 3.0/1036=2...(11) QB ALA 61 - HA PRO 112 OK 19 92 - 21 - 3.7/877=2, 1604=2...(7) HB2 ARG 74 - HA PRO 112 OK 18 95 - 20 - 3798/2.3=2, 3.0/1036=2...(11) HB3 PRO 109 - HA PRO 412 OK 13 78 - 17 - 4.1/3809=2, 3694/3.6=2...(7) HB3 PRO 109 - HA PRO 112 OK 13 78 - 16 - 4.1/3809=2, 3694/3.5=2...(5) HG LEU 118 - HA PRO 112 poor 7 68 - 10 - 2.1/3743=2, 2.1/3743=1 HG LEU 118 - HA PRO 412 poor 7 68 - 10 - 2.1/3743=2, 2.1/3743=1 HB2 LEU 93 - HA PRO 112 lone 6 78 - 7 - 3.1/3278=1, 3.1/3279=1 HB2 LEU 93 - HA PRO 412 lone 6 78 - 7 - 3.1/3278=1 QB ARG 46 - HA PRO 112 lone 5 90 - 5 - QB ARG 46 - HA PRO 412 lone 5 90 - 5 - HB3 ARG 103 - HA PRO 412 lone 3 99 - 3 - HB3 ARG 103 - HA PRO 112 lone 3 99 - 3 - HB2 ARG 124 - HA PRO 412 lone 2 97 - 2 - HB2 ARG 124 - HA PRO 112 lone 2 97 - 2 - HG LEU 122 - HA PRO 412 lone 2 68 - 3 - HG LEU 122 - HA PRO 112 lone 2 68 - 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 - 82 - 1.8/485=13, 1050/3.8=12...(26) HG LEU 84 - HA PRO 412 OK 23 100 - 23 - 2.1/3744=6, 3797/2.3=3...(7) HG LEU 84 - HA PRO 112 OK 22 100 - 22 - 2.1/3744=6, 3797/2.3=3...(7) HB3 ARG 74 - HA PRO 412 OK 15 73 - 20 - 3.0/1036=2, 2666/2.3=2...(12) HB3 ARG 74 - HA PRO 112 OK 14 73 - 20 - 3.0/1036=2, 2666/2.3=2...(12) HB ILE 100 - HA PRO 412 OK 13 99 - 14 - 2.1/3743=2, 3797/2.3=2...(7) HB ILE 100 - HA PRO 112 OK 13 99 - 13 - 2.1/3743=2, 3797/2.3=2...(7) HG LEU 87 - HA PRO 412 OK 11 95 - 12 - 2.1/3744=2, ~3795=1...(4) HG LEU 87 - HA PRO 112 OK 11 95 - 12 - 2.1/3744=2, ~3795=1...(4) HG2 GLN 91 - HA PRO 412 lone 8 90 - 8 - 3222/3.6=1, 1405=1 HG2 GLN 91 - HA PRO 112 lone 7 90 - 8 - 3222/3.6=1 HG LEU 86 - HA PRO 412 lone 7 90 - 8 - 2.1/3743=1 HG LEU 86 - HA PRO 112 lone 7 90 - 8 - 2.1/3743=1 HG2 ARG 103 - HA PRO 412 lone 3 97 - 3 - HG2 ARG 103 - HA PRO 112 lone 3 97 - 3 - HB2 LEU 122 - HA PRO 412 lone 2 68 - 3 - HB2 LEU 122 - HA PRO 112 lone 2 68 - 3 - HG2 ARG 123 - HA PRO 412 lone 2 100 - 2 - HG2 ARG 123 - HA PRO 112 lone 2 100 - 2 - 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 83 100 - 83 - 488/2.3=11, 3798=11...(50) HG3 PRO 97 - HB3 PRO 412 OK 19 100 - 20 - ~3759=2, ~3771=2...(6) HG3 PRO 97 - HB3 PRO 112 OK 19 100 - 20 - ~3759=2, ~3771=2...(7) QB GLU 114 - HB3 PRO 412 OK 19 90 - 21 - 3861/3.9=3, 3.4/1280=2...(8) QB GLU 114 - HB3 PRO 112 OK 18 90 - 20 - 3861/3.9=3, 3.4/1280=2...(7) HG2 PRO 109 - HB3 PRO 112 OK 12 99 - 12 - ~3679=1, ~3673=1 HG2 PRO 109 - HB3 PRO 412 OK 12 99 - 12 - ~3679=1, ~3673=1 QB GLN 59 - HB3 PRO 112 OK 11 96 - 12 - 8210/8266=1 QB GLN 59 - HB3 PRO 412 poor 10 96 - 10 - QB PRO 75 - HB3 PRO 412 lone 9 98 - 9 - QB PRO 75 - HB3 PRO 112 lone 9 98 - 9 - HB3 PRO 58 - HB3 PRO 112 poor 8 76 - 11 - ~2137=1 HB3 PRO 58 - HB3 PRO 412 poor 8 76 - 10 - ~2137=1 HB2 LEU 118 - HB3 PRO 112 lone 7 76 - 9 - HB2 LEU 118 - HB3 PRO 412 lone 7 76 - 9 - QB GLN 105 - HB3 PRO 112 lone 7 100 - 7 - QB GLN 105 - HB3 PRO 412 lone 7 100 - 6 - HB3 PRO 38 - HB3 PRO 112 lone 4 87 - 5 - HB3 PRO 38 - HB3 PRO 412 lone 4 87 - 5 - QB GLU 85 - HB3 PRO 112 lone 3 71 - 4 - QB GLU 85 - HB3 PRO 412 lone 3 71 - 4 - QB GLU 67 - HB3 PRO 112 lone 2 73 - 3 - QB GLU 67 - HB3 PRO 412 lone 2 73 - 3 - HG3 PRO 98 - HB3 PRO 112 lone 2 100 - 2 - HG3 PRO 98 - HB3 PRO 412 lone 2 100 - 2 - HB2 GLU 60 - HB3 PRO 112 lone 1 63 - 2 - HB2 GLU 60 - HB3 PRO 412 lone 1 63 - 2 - QG PRO 126 - HB3 PRO 112 lone 1 57 - 2 - QG PRO 126 - HB3 PRO 412 lone 1 57 - 2 - HG3 PRO 40 - HB3 PRO 112 lone 1 95 - 1 - HG3 PRO 40 - HB3 PRO 412 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 81 100 - 81 - 485/2.3=12, 1037=10...(28) HB3 SER 111 + HB3 PRO 412 OK 63 93 - 68 - 3733/3.0=9, ~3767=7...(22) HB3 SER 111 + HB3 PRO 112 OK 59 93 - 63 - 3733/3.0=11, ~3734=7...(18) HA PHE 92 - HB3 PRO 112 OK 20 95 - 21 - 3.7/144=3, 3.0/1166=3...(6) HA PHE 92 - HB3 PRO 412 OK 16 95 - 18 - 3.0/1166=3, 3.7/144=3, 5.6/158=1 HD2 PRO 75 - HB3 PRO 412 OK 15 83 - 18 - 3.8/3799=2, 2686/1.8=2...(9) HD2 PRO 75 - HB3 PRO 112 OK 15 83 - 18 - 3.8/3799=2, 2686/1.8=2...(9) HA GLN 59 - HB3 PRO 112 OK 14 73 - 19 - 2196/8267=3, 2195/8266=2...(5) HA GLN 105 - HB3 PRO 112 OK 11 99 - 11 - 459/1.8=1 HA GLN 59 - HB3 PRO 412 OK 11 73 - 15 - 2196/3791=1, 128/1.8=1 HA GLN 105 - HB3 PRO 412 OK 11 99 - 11 - 459/1.8=2 HA GLN 91 - HB3 PRO 112 OK 11 97 - 11 - 3.6/1166=3, 379/2.3=1 HA GLN 91 - HB3 PRO 412 poor 10 97 - 10 - 3.6/1166=3, 379/2.3=1 QA GLY 127 - HB3 PRO 112 lone 7 96 - 7 - ~288=1 QA GLY 127 - HB3 PRO 412 lone 7 96 - 7 - ~288=1 HA ARG 46 - HB3 PRO 112 lone 7 100 - 6 - QA GLY 106 - HB3 PRO 412 poor 7 63 - 10 - ~526=2, ~528=1, ~522=1, ~524=1 QA GLY 106 - HB3 PRO 112 poor 7 63 - 10 - ~526=2, ~528=1, ~522=1, ~524=1 HA ARG 46 - HB3 PRO 412 lone 6 100 - 6 - HA GLN 82 - HB3 PRO 112 lone 3 65 - 5 - 2.9/1059=2 HA GLN 82 - HB3 PRO 412 lone 3 65 - 5 - 2.9/1059=2 QA GLY 121 - HB3 PRO 112 lone 3 100 - 3 - QA GLY 121 - HB3 PRO 412 lone 3 100 - 3 - HA GLN 71 - HB3 PRO 112 lone 2 100 - 2 - HA GLN 71 - HB3 PRO 412 lone 2 100 - 2 - HB3 SER 79 - HB3 PRO 112 lone 2 89 - 2 - HB3 SER 79 - HB3 PRO 412 lone 2 89 - 2 - 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 84 100 - 84 - 2.3/488=17, 485=15...(25) HB3 SER 111 + HG2 PRO 412 OK 67 93 - 72 - 3.0/3767=12, 3733/2.3=12...(17) HB3 SER 111 + HG2 PRO 112 OK 60 93 - 65 - 3733/2.3=13, 3.0/3767=11...(14) HD2 PRO 75 - HG2 PRO 412 OK 16 83 - 19 - 3.8/3783=3, 2684/1.8=2...(11) HD2 PRO 75 - HG2 PRO 112 OK 15 83 - 19 - 3.8/3783=2, 2684/1.8=2...(11) HA GLN 105 - HG2 PRO 412 OK 11 99 - 10 - 459/2.3=1, ~513=1 HA GLN 105 - HG2 PRO 112 OK 10 99 - 10 - 459/2.3=1, ~513=1 HA PHE 92 - HG2 PRO 112 lone 9 95 - 10 - ~1166=2, 1042/2.3=1...(4) HA GLN 59 - HG2 PRO 112 poor 9 73 - 13 - 2.9/3811=2, 128/2.3=1 HA GLN 59 - HG2 PRO 412 poor 9 73 - 12 - 2.9/3811=2, 128/2.3=1 HA PHE 92 - HG2 PRO 412 lone 9 95 - 9 - ~1166=2, 1042/2.3=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 QA GLY 106 - HG2 PRO 412 poor 7 63 - 11 - ~526=3, ~528=2, ~522=1, ~524=1 QA GLY 106 - HG2 PRO 112 poor 7 63 - 11 - ~526=3, ~528=2, ~522=1, ~524=1 QA GLY 127 - HG2 PRO 412 lone 5 96 - 5 - ~288=1 QA GLY 127 - HG2 PRO 112 lone 5 96 - 5 - ~288=1 HA ARG 46 - HG2 PRO 412 lone 4 100 - 4 - HA ARG 46 - HG2 PRO 112 lone 4 100 - 4 - HA GLN 82 - HG2 PRO 412 lone 3 65 - 4 - HA GLN 82 - HG2 PRO 112 lone 2 65 - 4 - QA GLY 121 - HG2 PRO 412 lone 2 100 - 2 - QA GLY 121 - HG2 PRO 112 lone 2 100 - 2 - HA GLN 71 - HG2 PRO 412 lone 2 100 - 2 - HA GLN 71 - HG2 PRO 112 lone 2 100 - 2 - HB3 SER 79 - HG2 PRO 412 lone 1 89 - 1 - HB3 SER 79 - HG2 PRO 112 lone 1 89 - 1 - 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 85 100 - 85 - 488/2.3=12, 3786=11...(36) HB3 CYS 69 - HG3 PRO 412 lone 4 63 - 7 - 3757/2.3=1 HB3 CYS 69 - HG3 PRO 112 lone 4 63 - 7 - 3757/2.3=1 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...(6) HA PRO 112 + HG3 PRO 412 OK 79 100 - 79 - 485/1.8=12, 3.8/1050=11...(24) HB3 SER 111 + HG3 PRO 412 OK 60 93 - 64 - 3733/2.3=10, 3.0/3766=10...(17) HB3 SER 111 + HG3 PRO 112 OK 55 93 - 59 - 3733/2.3=12, 3.0/3766=10...(13) HD2 PRO 75 - HG3 PRO 412 OK 16 83 - 19 - 2684=3, 1.8/2677=2...(8) HD2 PRO 75 - HG3 PRO 112 OK 15 83 - 18 - 2684=3, 1.8/2677=2...(7) HA PHE 92 - HG3 PRO 112 OK 12 95 - 12 - 3228/8268=2, ~1166=2...(4) HA PHE 92 - HG3 PRO 412 lone 9 95 - 10 - ~1166=2, 1042/2.3=1 HA GLN 91 - HG3 PRO 112 lone 9 97 - 9 - 379=1 HA GLN 59 - HG3 PRO 112 poor 9 73 - 12 - 2195/8268=2, 128/2.3=1 HA GLN 91 - HG3 PRO 412 lone 9 97 - 9 - 379=1 HA GLN 105 - HG3 PRO 412 lone 9 99 - 9 - 459/2.3=1, ~513=1 HA GLN 105 - HG3 PRO 112 lone 9 99 - 8 - 459/2.3=1, ~513=1 HA GLN 59 - HG3 PRO 412 poor 8 73 - 10 - 128/2.3=1, 2196/3748=1 QA GLY 106 - HG3 PRO 412 lone 6 63 - 9 - ~526=2, ~528=1, ~522=1, ~524=1 QA GLY 106 - HG3 PRO 112 lone 6 63 - 9 - ~526=2, ~528=1, ~522=1, ~524=1 QA GLY 127 - HG3 PRO 112 lone 5 96 - 5 - ~288=1 QA GLY 127 - HG3 PRO 412 lone 4 96 - 5 - ~288=1 HA ARG 46 - HG3 PRO 112 lone 4 100 - 4 - HA ARG 46 - HG3 PRO 412 lone 4 100 - 4 - QA GLY 121 - HG3 PRO 412 lone 2 100 - 2 - QA GLY 121 - HG3 PRO 112 lone 2 100 - 2 - HA GLN 82 - HG3 PRO 112 lone 2 65 - 3 - HA GLN 82 - HG3 PRO 412 lone 2 65 - 3 - HA GLN 71 - HG3 PRO 112 lone 2 100 - 2 - HA GLN 71 - HG3 PRO 412 lone 2 100 - 1 - HB3 SER 79 - HG3 PRO 112 lone 1 89 - 1 - HB3 SER 79 - HG3 PRO 412 lone 1 89 - 1 - 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 70 100 - 71 - 3.0/1058=14, 4079=13...(15) HA VAL 88 - HA PRO 426 OK 29 90 - 32 - 4078/2.3=5, 3.0/580=4...(14) HA VAL 88 - HA PRO 126 OK 29 90 - 32 - 4078/2.3=5, 3.0/580=4...(14) HA LEU 93 - HA PRO 426 lone 2 83 - 2 - HA LEU 93 - HA PRO 126 lone 2 83 - 2 - HA2 GLY 94 - HA PRO 426 lone 1 71 - 1 - HA2 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 55 100 - 56 - 1.8/580=9, 4075=7...(22) HB VAL 104 - HA PRO 126 lone 4 90 - 4 - ~3587=1 HB VAL 104 - HA PRO 426 lone 4 90 - 4 - ~3587=1 HB2 PRO 109 - HA PRO 426 lone 4 98 - 4 - HB2 PRO 109 - HA PRO 126 lone 4 98 - 3 - HB3 PRO 98 - HA PRO 426 lone 2 99 - 2 - HB3 PRO 98 - HA PRO 126 lone 2 99 - 2 - QB GLU 76 - HA PRO 426 lone 2 98 - 2 - QB GLU 76 - HA PRO 126 lone 2 98 - 2 - QB ARG 123 - HA PRO 426 lone 1 99 - 1 - QB GLN 82 - HA PRO 126 lone 1 89 - 1 - QB ARG 123 - HA PRO 126 lone 1 99 - 1 - QB GLN 82 - HA PRO 426 lone 1 89 - 1 - QG PRO 75 - HA PRO 426 lone 1 100 - 1 - QG PRO 75 - HA PRO 126 lone 1 100 - 1 - QB ARG 70 - HA PRO 426 lone 1 100 - 1 - QB ARG 70 - HA PRO 126 lone 1 100 - 1 - HG LEU 93 - HA PRO 426 lone 1 92 - 1 - HG LEU 93 - HA PRO 126 lone 1 92 - 1 - HB2 GLU 53 - HA PRO 426 lone 1 99 - 1 - HB2 GLU 53 - HA PRO 126 lone 1 99 - 1 - HB2 ARG 103 - HA PRO 126 lone 1 93 - 1 - HB2 ARG 103 - HA PRO 426 lone 1 93 - 1 - HB3 GLU 60 - HA PRO 426 lone 0 76 - 1 - HB3 GLU 60 - HA PRO 126 lone 0 76 - 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=11, 2.2/580=9...(22) HB2 GLU 125 - HA PRO 426 OK 23 98 - 24 - 1457/4.8=5, 4.8/4079=4...(7) HB2 GLU 41 - HA PRO 426 OK 14 90 - 16 - 26/2.3=3, ~3690=2, ~30=2...(5) HB2 GLU 125 - HA PRO 126 OK 14 98 - 14 - 4070/2.3=3, ~1451=3...(5) HB2 GLU 41 - HA PRO 126 OK 14 90 - 15 - 26/2.3=3, ~3690=2, ~30=2...(5) HB3 PRO 58 - HA PRO 426 OK 14 99 - 14 - 3.0/2151=2, 3.0/2148=2...(5) HB3 PRO 58 - HA PRO 126 OK 13 99 - 13 - 3.0/2151=2, 3.0/2148=2...(4) HB2 GLN 101 - HA PRO 426 lone 2 97 - 3 - HB2 GLN 101 - HA PRO 126 lone 2 97 - 2 - HG3 GLN 101 - HA PRO 426 lone 2 92 - 2 - HG3 GLN 101 - HA PRO 126 lone 2 92 - 2 - 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 126 lone 1 65 - 2 - QB GLN 105 - HA PRO 426 lone 1 65 - 2 - QB GLU 99 - HA PRO 426 lone 1 78 - 1 - QB GLU 99 - HA PRO 126 lone 1 78 - 1 - QB PRO 75 - HA PRO 426 lone 1 81 - 1 - QB PRO 75 - HA PRO 126 lone 1 81 - 1 - HG LEU 68 - HA PRO 426 lone 1 63 - 2 - HG LEU 68 - HA PRO 126 lone 1 63 - 2 - 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 0 78 - 1 - QG PRO 38 - HA PRO 126 lone 0 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 30 100 - 30 - 2.3/1058=4, 580/2.3=3...(16) HB VAL 88 - HB3 PRO 426 OK 11 97 - 11 - 580/2.3=1, 2.1/3689=1 HB VAL 88 - HB3 PRO 126 OK 10 97 - 11 - 580/2.3=1, 2.1/3689=1 QG GLU 125 - HB3 PRO 126 lone 8 99 - 9 - ~4082=2, 4068/2.2=1, ~4083=1 QG GLU 125 - HB3 PRO 426 lone 8 99 - 8 - 4.5/4078=1, 580/2.3=1 QB GLN 107 - HB2 PRO 109 lone 7 90 - 8 - 3616/3.0=2, 3.3/1234=2, ~529=1 QB GLN 107 - HB2 PRO 409 lone 7 90 - 8 - 3616/3.0=2, 3.3/1234=2, ~529=1 HG2 GLU 41 - HB3 PRO 426 lone 4 100 - 4 - 3.0/3690=1 HG2 GLU 41 - HB3 PRO 126 lone 4 100 - 4 - 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 3 97 - 3 - HG2 GLU 41 - HB2 PRO 109 lone 3 97 - 3 - QB GLN 107 - HB3 PRO 126 lone 2 95 - 2 - QB GLN 107 - HB3 PRO 426 lone 2 95 - 2 - HB2 PRO 126 - HB2 PRO 409 lone 2 98 - 2 - HB2 PRO 126 - HB2 PRO 109 lone 2 98 - 2 - HG2 PRO 97 - HB3 PRO 426 lone 1 63 - 2 - HG2 PRO 97 - HB3 PRO 126 lone 1 63 - 2 - HB2 LEU 87 - HB2 PRO 409 lone 1 88 - 1 - HB2 LEU 87 - HB2 PRO 109 lone 1 88 - 1 - HB2 LEU 87 - HB3 PRO 426 lone 1 92 - 1 - HB2 LEU 87 - HB3 PRO 126 lone 1 92 - 1 - HG3 GLU 76 - HB2 PRO 409 lone 1 59 - 1 - HG3 GLU 76 - HB2 PRO 109 lone 1 59 - 1 - HG2 PRO 97 - HB2 PRO 409 lone 0 59 - 1 - HG2 PRO 97 - HB2 PRO 109 lone 0 59 - 1 - QG GLU 99 - HB3 PRO 426 lone 0 68 - 1 - QG GLU 99 - HB3 PRO 126 lone 0 68 - 1 - QG GLU 125 - HB2 PRO 409 lone 0 95 - 0 - QG GLU 125 - HB2 PRO 109 lone 0 95 - 0 - HG3 GLU 76 - HB3 PRO 426 lone 0 63 - 0 - HG3 GLU 76 - HB3 PRO 126 lone 0 63 - 0 - QG GLU 99 - HB2 PRO 409 lone 0 64 - 0 - QG GLU 99 - HB2 PRO 109 lone 0 64 - 0 - HB2 GLN 64 - HB3 PRO 426 lone 0 60 - 0 - HB2 GLN 64 - HB3 PRO 126 lone 0 60 - 0 - HB2 GLN 64 - HB2 PRO 409 lone 0 56 - 0 - HB2 GLN 64 - HB2 PRO 109 lone 0 56 - 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 36 100 - 37 - 3.6/1059=4, 582/3.5=4...(18) HD3 PRO 58 - QG PRO 426 OK 11 99 - 11 - 2151/3.5=1 HD3 PRO 58 - QG PRO 126 OK 11 99 - 11 - 2151/3.5=1 HA VAL 104 - QG PRO 126 lone 4 71 - 6 - 3587/2.2=2 HD2 PRO 97 - QG PRO 426 lone 4 100 - 4 - HA VAL 104 - QG PRO 426 lone 4 71 - 6 - 3587/2.2=2 HD2 PRO 97 - QG PRO 126 lone 4 100 - 4 - HD3 PRO 112 - QG PRO 426 lone 3 90 - 3 - HD3 PRO 112 - QG PRO 126 lone 2 90 - 3 - HD3 PRO 98 - QG PRO 426 lone 2 95 - 2 - HD3 PRO 98 - QG PRO 126 lone 2 95 - 2 - HA ARG 48 - QG PRO 426 lone 2 96 - 2 - HA ARG 48 - QG PRO 126 lone 1 96 - 2 - HA GLU 81 - QG PRO 426 lone 1 97 - 1 - HA GLU 81 - QG PRO 126 lone 1 97 - 1 - HA2 GLY 110 - QG PRO 426 lone 1 100 - 1 - HA2 GLY 110 - QG PRO 126 lone 1 100 - 1 - HD2 PRO 40 - QG PRO 426 lone 1 76 - 1 - HD2 PRO 40 - QG PRO 126 lone 1 76 - 1 - HA GLU 113 - QG PRO 426 lone 1 73 - 1 - HA GLU 113 - QG PRO 126 lone 1 73 - 1 - 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 1 78 - 1 - HA ARG 66 - QG PRO 126 lone 1 78 - 1 - QA GLY 128 - QG PRO 426 lone 0 90 - 0 - QA GLY 128 - QG PRO 126 lone 0 90 - 0 - 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 46 100 - 47 - 7/2.2=7, 5/2.3=7...(19) HB VAL 119 - HB3 PRO 338 OK 17 100 - 17 - 3962/2.3=7, 3960/2.9=3...(4) HB VAL 119 - HB3 PRO 38 OK 16 100 - 16 - 3962/2.3=7, 3960/2.9=3...(4) HG2 PRO 97 - HB2 PRO 412 poor 9 71 - 12 - 3387=2 HG2 PRO 97 - HB2 PRO 112 poor 8 71 - 12 - 3387=2 HG3 GLU 114 - HB2 PRO 412 lone 5 86 - 6 - 3866/3.9=1 HG2 PRO 58 - HB3 PRO 338 lone 5 99 - 5 - HG2 PRO 58 - HB2 PRO 412 lone 5 85 - 5 - HG2 PRO 58 - HB2 PRO 112 lone 5 85 - 5 - HG3 GLU 114 - HB2 PRO 112 lone 5 86 - 5 - 3866/3.9=1 HG2 PRO 58 - HB3 PRO 38 lone 4 99 - 4 - HB2 LEU 89 - HB3 PRO 338 lone 4 100 - 4 - HB2 LEU 89 - HB3 PRO 38 lone 4 100 - 4 - HG2 PRO 97 - HB3 PRO 338 lone 4 89 - 4 - HG2 PRO 97 - HB3 PRO 38 lone 3 89 - 4 - HB2 LEU 89 - HB2 PRO 112 lone 3 87 - 4 - HB2 LEU 89 - HB2 PRO 412 lone 3 87 - 4 - HG2 PRO 40 - HB3 PRO 338 lone 3 100 - 3 - 644/3.8=1 HG2 PRO 40 - HB3 PRO 38 lone 3 100 - 3 - 644/4.0=1 HB2 PRO 38 - HB2 PRO 412 lone 2 87 - 2 - HB2 PRO 38 - HB2 PRO 112 lone 2 87 - 2 - HB2 GLN 64 - HB2 PRO 412 lone 1 73 - 2 - HB2 GLN 64 - HB2 PRO 112 lone 1 73 - 2 - HB VAL 119 - HB2 PRO 112 lone 1 86 - 1 - HB VAL 119 - HB2 PRO 412 lone 1 86 - 1 - HG3 GLU 67 - HB2 PRO 412 lone 1 78 - 1 - HG3 GLU 67 - HB2 PRO 112 lone 1 78 - 1 - QG GLU 54 - HB3 PRO 338 lone 1 100 - 1 - QG GLU 54 - HB3 PRO 38 lone 1 100 - 1 - HG3 GLU 85 - HB2 PRO 112 lone 1 83 - 1 - HG3 GLU 85 - HB2 PRO 412 lone 1 83 - 1 - QG GLU 54 - HB2 PRO 412 lone 1 86 - 1 - QG GLU 54 - HB2 PRO 112 lone 1 86 - 1 - HG3 GLU 114 - HB3 PRO 338 lone 0 100 - 0 - HG3 GLU 114 - HB3 PRO 38 lone 0 100 - 0 - HG3 GLU 67 - HB3 PRO 338 lone 0 95 - 0 - HG3 GLU 67 - HB3 PRO 38 lone 0 95 - 0 - HB2 GLN 64 - HB3 PRO 338 lone 0 90 - 0 - HB2 GLN 64 - HB3 PRO 38 lone 0 90 - 0 - HG2 PRO 40 - HB2 PRO 112 lone 0 87 - 0 - HG2 PRO 40 - HB2 PRO 412 lone 0 87 - 0 - HG3 GLU 85 - HB3 PRO 338 lone 0 99 - 0 - HG3 GLU 85 - HB3 PRO 38 lone 0 99 - 0 - HG3 GLU 76 - HB3 PRO 338 lone 0 89 - 0 - HG3 GLU 76 - HB3 PRO 38 lone 0 89 - 0 - HG3 GLU 76 - HB2 PRO 112 lone 0 71 - 0 - HG3 GLU 76 - HB2 PRO 412 lone 0 71 - 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 69 100 - 70 - 5/1.8=15, 3/2.2=13...(21) HA PRO 38 - HB2 PRO 412 lone 3 87 - 4 - HA PRO 38 - HB2 PRO 112 lone 3 87 - 4 - HA CYS 49 - HB3 PRO 338 lone 3 99 - 2 - HA CYS 49 - HB3 PRO 38 lone 2 99 - 2 - HA CYS 49 - HB2 PRO 412 lone 2 83 - 2 - HA CYS 49 - HB2 PRO 112 lone 2 83 - 2 - HA LEU 87 - HB2 PRO 112 lone 2 53 - 4 - 3.6/3810=1 HA LEU 87 - HB2 PRO 412 lone 2 53 - 4 - 3.6/3810=1 HA ALA 95 - HB3 PRO 338 lone 1 73 - 2 - HA ALA 95 - HB3 PRO 38 lone 1 73 - 2 - HA LEU 87 - HB3 PRO 338 lone 1 68 - 1 - HA LEU 87 - HB3 PRO 38 lone 1 68 - 1 - HA ALA 95 - HB2 PRO 112 lone 1 57 - 1 - HA ALA 95 - HB2 PRO 412 lone 1 57 - 1 - 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): 2 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 75 100 - 75 - 1.8/405=16, 2.5/3434=13...(13) HD2 PRO 97 - HA PRO 398 OK 26 89 - 29 - 3.6/3434=11, 3384/4.5=10...(5) HD3 PRO 58 - HA PRO 398 OK 23 83 - 28 - 3.0/2137=10, 2.3/1096=4...(8) HD3 PRO 58 - HA PRO 98 OK 23 83 - 28 - 3.0/2137=10, 2.3/1096=4...(8) HD2 PRO 97 - HA PRO 98 lone 6 89 - 7 - 465/3.6=2, 4.7/3449=2 HA GLU 54 - HA PRO 398 lone 5 100 - 5 - 4.5/3448=2 HA GLU 54 - HA PRO 98 lone 5 100 - 5 - 4.5/3448=2 HD2 PRO 40 - HA PRO 398 lone 4 97 - 5 - 3447/4.5=2 HA GLU 81 - HA PRO 398 lone 4 100 - 4 - HA GLU 81 - HA PRO 98 lone 4 100 - 4 - HD2 PRO 40 - HA PRO 98 lone 4 97 - 4 - 3447/4.5=2 HD2 PRO 126 - HA PRO 398 lone 3 95 - 4 - HD2 PRO 126 - HA PRO 98 lone 3 95 - 3 - HA ARG 48 - HA PRO 398 lone 2 100 - 2 - HA ARG 48 - HA PRO 98 lone 2 100 - 2 - HD3 PRO 112 - HA PRO 398 lone 2 60 - 4 - HD3 PRO 112 - HA PRO 98 lone 2 60 - 4 - HA2 GLY 110 - HA PRO 398 lone 2 90 - 2 - HA2 GLY 110 - HA PRO 98 lone 2 90 - 2 - 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): 9 out of 30 assignments used, quality = 0.92: * HG3 PRO 98 + HA PRO 98 OK 63 100 - 63 - 3.8=62, 3403/4.5=3 HG3 PRO 98 + HA PRO 398 OK 48 100 - 48 - 2.3/406=9, 2.3/405=8...(12) HB3 PRO 58 + HA PRO 398 OK 13 65 - 20 - 1.8/2137=7, 2.3/1096=2...(7) HB3 PRO 58 + HA PRO 98 OK 13 65 - 20 - 1.8/2137=6, 2.3/1096=2...(7) HG3 PRO 97 + HA PRO 398 OK 12 100 - 12 - 3.8/3434=5, 3403/4.5=3...(4) QB GLN 105 + HA PRO 398 OK 12 99 - 12 - 463/2.3=2, 3.3/513=2...(4) QB GLN 105 + HA PRO 98 OK 12 99 - 12 - 463/2.3=2, 3.3/513=2...(4) HG2 PRO 109 + HA PRO 398 OK 10 100 - 10 - 2.3/3692=3, 2.3/3433=3...(4) HG2 PRO 109 + HA PRO 98 OK 10 100 - 10 - 2.3/3692=3, 2.3/3433=2...(4) QB GLN 59 - HA PRO 398 lone 3 99 - 3 - 3.3/3438=1 HB2 LEU 118 - HA PRO 398 lone 3 85 - 3 - HB2 LEU 118 - HA PRO 98 lone 3 85 - 3 - QB GLN 59 - HA PRO 98 lone 3 99 - 3 - 3.3/3438=1 QB GLU 67 - HA PRO 398 lone 2 83 - 2 - HB2 PRO 112 - HA PRO 398 lone 2 100 - 2 - QB GLU 67 - HA PRO 98 lone 2 83 - 2 - HB2 PRO 112 - HA PRO 98 lone 2 100 - 2 - QB GLU 114 - HA PRO 398 lone 2 96 - 2 - QB GLU 114 - HA PRO 98 lone 2 96 - 2 - HG3 PRO 97 - HA PRO 98 lone 2 100 - 2 - QB GLU 85 - HA PRO 98 lone 2 81 - 2 - QB GLU 85 - HA PRO 398 lone 2 81 - 2 - HB2 GLU 60 - HA PRO 398 lone 2 73 - 2 - HB2 GLU 60 - HA PRO 98 lone 2 73 - 2 - HG3 PRO 40 - HA PRO 398 lone 2 98 - 2 - HG3 PRO 40 - HA PRO 98 lone 1 98 - 1 - QB PRO 75 - HA PRO 398 lone 1 95 - 1 - QB PRO 75 - HA PRO 98 lone 1 95 - 1 - HB3 PRO 38 - HA PRO 398 lone 1 78 - 1 - 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 63 100 - 63 - 1.8/406=9, 408/2.3=9...(18) HB2 PRO 109 - HA PRO 398 OK 12 100 - 12 - 3692=3, 3.0/3433=2...(5) HB2 PRO 109 - HA PRO 98 OK 12 100 - 12 - 3692=3, 3.0/3433=2...(5) HB VAL 104 - HA PRO 398 OK 11 76 - 15 - 1.9/3578=3, 410=2...(6) HB VAL 104 - HA PRO 98 OK 11 76 - 15 - 1.9/3578=3, 410=2...(7) HB2 ARG 103 - HA PRO 398 lone 8 99 - 8 - 3.8/3435=2 HB2 ARG 103 - HA PRO 98 lone 7 99 - 7 - 3.8/3435=2 HG LEU 93 - HA PRO 398 lone 3 99 - 3 - 2.1/3449=1 HG LEU 93 - HA PRO 98 lone 3 99 - 3 - 2.1/3449=1 HB3 PRO 126 - HA PRO 398 lone 2 99 - 2 - HB3 GLU 60 - HA PRO 398 lone 2 90 - 2 - HB3 PRO 126 - HA PRO 98 lone 2 99 - 2 - HB3 GLU 60 - HA PRO 98 lone 2 90 - 2 - QB GLU 76 - HA PRO 398 lone 1 100 - 1 - QB GLU 76 - HA PRO 98 lone 1 100 - 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 98 lone 1 97 - 1 - QG PRO 75 - HA PRO 398 lone 1 100 - 1 - QG PRO 75 - HA PRO 98 lone 1 100 - 1 - QB GLU 54 - HA PRO 398 lone 1 60 - 1 - QB ARG 70 - HA PRO 398 lone 1 97 - 1 - QB ARG 70 - HA PRO 98 lone 1 97 - 1 - QB GLN 82 - HA PRO 398 lone 1 97 - 1 - QB GLU 54 - HA PRO 98 lone 1 60 - 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 398 lone 1 92 - 1 - HB2 GLU 53 - HA PRO 98 lone 1 92 - 1 - HB2 GLU 113 - HA PRO 398 lone 0 63 - 0 - HB2 GLU 113 - HA PRO 98 lone 0 63 - 0 - 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 58 100 - 59 - 2.3/405=12, 2.3/406=11...(11) HG3 PRO 58 - HA PRO 398 OK 21 99 - 21 - 2.3/2137=9, 2.3/1082=2...(9) HG3 PRO 58 - HA PRO 98 OK 20 99 - 20 - 2.3/2137=9, 2.3/1082=2...(9) HB VAL 77 - HA PRO 398 lone 3 100 - 3 - 2.1/3449=1 HB VAL 77 - HA PRO 98 lone 3 100 - 3 - 2.1/3449=1 HB2 LEU 68 - HA PRO 398 lone 1 71 - 1 - HB2 LEU 68 - HA PRO 98 lone 1 71 - 1 - 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 86 100 - 86 - 1110=15, 3384/3.6=9...(43) HD3 PRO 98 + HD3 PRO 397 OK 48 89 - 54 - ~3384=7, 3447/3.6=6...(21) HD3 PRO 58 - HD3 PRO 397 OK 25 100 - 25 - 8242/4.8=2, 3407/2.3=2...(10) HD3 PRO 58 - HD3 PRO 97 OK 25 100 - 25 - 8242/4.7=2, 3407/2.3=2...(11) HD3 PRO 112 - HD3 PRO 397 OK 21 96 - 22 - 3759/3.0=3, 3758/2.3=2...(7) HD3 PRO 112 - HD3 PRO 97 OK 21 96 - 22 - 3759/3.0=3, 3758/2.3=2...(7) HA GLU 54 - HD3 PRO 397 OK 15 95 - 16 - 101/2.3=2, 100/3.0=1...(6) HA GLU 54 - HD3 PRO 97 OK 15 95 - 16 - 101/2.3=2, 100/3.0=1...(6) HD3 PRO 98 - HD3 PRO 97 OK 13 89 - 15 - 3399/3.0=4, 3398/3.0=4 HA VAL 104 - HD3 PRO 397 OK 12 81 - 15 - 3590/4.8=3, 3.0/729=1, ~681=1 HA VAL 104 - HD3 PRO 97 OK 12 81 - 14 - 3590/4.7=3, 3.0/729=1...(4) HA GLU 113 - HD3 PRO 97 lone 6 83 - 7 - 8155/4.7=3 HA GLU 113 - HD3 PRO 397 lone 6 83 - 7 - 8155/4.8=3 HA ARG 66 - HD3 PRO 397 lone 6 87 - 7 - 8155/4.8=1 HA ARG 66 - HD3 PRO 97 lone 6 87 - 7 - 8155/4.7=1 HD2 PRO 126 - HD3 PRO 397 lone 5 100 - 5 - HD2 PRO 40 - HD3 PRO 397 lone 5 65 - 8 - 3447/3.6=1, 3.7/3383=1 HD2 PRO 126 - HD3 PRO 97 lone 5 100 - 5 - HD2 PRO 40 - HD3 PRO 97 lone 5 65 - 8 - 3447/3.6=1, 3.7/3383=1 HA ARG 48 - HD3 PRO 397 lone 2 90 - 3 - HA ARG 48 - HD3 PRO 97 lone 2 90 - 3 - HA LYS 80 - HD3 PRO 397 lone 2 63 - 3 - HA2 GLY 110 - HD3 PRO 397 lone 2 100 - 2 - HA LYS 80 - HD3 PRO 97 lone 2 63 - 3 - HA2 GLY 110 - HD3 PRO 97 lone 2 100 - 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 - 0 - QA GLY 128 - HD3 PRO 97 lone 0 83 - 0 - 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 85 100 - 85 - 1108=10, 3.6/3384=9...(43) HA LEU 73 - HD2 PRO 397 OK 18 100 - 18 - 3389/2.3=2, 2.9/3415=1...(10) HA LEU 73 - HD2 PRO 97 OK 17 100 - 17 - 3389/2.3=2, 3342/3.8=1...(10) QD ARG 103 - HD2 PRO 397 lone 9 99 - 9 - QD ARG 103 - HD2 PRO 97 lone 9 99 - 9 - HD2 ARG 70 - HD2 PRO 397 lone 7 99 - 7 - HD2 ARG 70 - HD2 PRO 97 lone 6 99 - 6 - QD ARG 124 - HD2 PRO 397 lone 5 92 - 6 - QD ARG 124 - HD2 PRO 97 lone 5 92 - 5 - HB2 PHE 50 - HD2 PRO 397 lone 3 76 - 4 - HB2 PHE 50 - HD2 PRO 97 lone 3 76 - 4 - 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 96 100 - 96 - 2.3/3409=22, 3.0/3370=22...(30) HD3 PRO 98 + HA PRO 97 OK 89 89 - 100 - 2.5=100 HD3 PRO 98 + HA PRO 397 OK 82 89 - 93 - 3.8/3370=20, 3.8/3400=20...(29) HD3 PRO 58 - HA PRO 397 OK 42 100 - 43 - ~8252=4, ~8259=3...(26) HD3 PRO 58 - HA PRO 97 OK 42 100 - 42 - ~8252=4, ~8259=3...(26) HD3 PRO 112 - HA PRO 397 OK 29 96 - 31 - 3759/2.3=8, ~3771=6...(11) HD3 PRO 112 - HA PRO 97 OK 29 96 - 31 - 3759/2.3=8, ~3771=6...(11) HA GLU 54 - HA PRO 397 OK 27 95 - 29 - 3.6/602=10, 100/2.3=3...(10) HD2 PRO 40 - HA PRO 397 OK 27 65 - 41 - 4.8/114=12, 3.7/1499=8...(10) HA GLU 54 - HA PRO 97 OK 27 95 - 28 - 3.6/602=10, 100/2.3=3...(10) HD2 PRO 40 - HA PRO 97 OK 26 65 - 40 - 4.8/114=12, 3.7/1499=8...(10) HD2 PRO 126 - HA PRO 397 OK 18 100 - 18 - 4.7/1331=9, 3447=1 HD2 PRO 126 - HA PRO 97 OK 17 100 - 17 - 4.7/1331=8, 3447=1 HA VAL 104 - HA PRO 397 OK 12 81 - 15 - 3570/4.5=3, ~1560=2...(6) HA VAL 104 - HA PRO 97 OK 12 81 - 15 - 3570/4.5=3, ~1560=2...(6) HA ARG 48 - HA PRO 397 lone 6 90 - 6 - ~3394=2 HA ARG 48 - HA PRO 97 lone 6 90 - 6 - ~3394=2 HA GLU 81 - HA PRO 97 lone 5 92 - 5 - HA GLU 81 - HA PRO 397 lone 5 92 - 5 - HA GLU 113 - HA PRO 397 lone 4 83 - 5 - HA GLU 113 - HA PRO 97 lone 4 83 - 5 - HA ARG 66 - HA PRO 397 lone 4 87 - 5 - HA ARG 66 - HA PRO 97 lone 4 87 - 4 - HA2 GLY 110 - HA PRO 397 lone 3 100 - 3 - HA2 GLY 110 - HA PRO 97 lone 3 100 - 3 - HA LYS 80 - HA PRO 397 lone 2 63 - 3 - HA LYS 80 - HA PRO 97 lone 2 63 - 3 - QA GLY 128 - HA PRO 397 lone 1 83 - 1 - QA GLY 128 - HA PRO 97 lone 1 83 - 1 - 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 96 100 - 96 - 2.3/3409=23, 3.0/3370=22...(24) HA LEU 73 - HA PRO 397 OK 19 100 - 19 - 3397/2.3=3, 1110/3.6=3...(6) HA LEU 73 - HA PRO 97 OK 18 100 - 18 - 3397/2.3=3, 1110/3.6=3...(6) QD ARG 124 - HA PRO 397 OK 16 92 - 18 - 5.0/1330=11, ~3393=1...(4) QD ARG 124 - HA PRO 97 OK 16 92 - 17 - 5.0/1330=10, ~3393=1...(4) QD ARG 103 - HA PRO 397 OK 11 99 - 11 - 3397/2.3=2, 1110/3.6=2...(5) QD ARG 103 - HA PRO 97 OK 10 99 - 11 - 3397/2.3=2, 1110/3.6=1...(5) HD2 ARG 70 - HA PRO 397 lone 9 99 - 9 - 3342/4.8=1, 1110/3.6=1 HD2 ARG 70 - HA PRO 97 lone 9 99 - 9 - 3342/4.8=1, 1110/3.6=1 QD ARG 46 - HA PRO 397 lone 5 87 - 5 - ~3394=1 QD ARG 46 - HA PRO 97 lone 4 87 - 5 - ~3394=1 HB2 PHE 50 - HA PRO 397 lone 3 76 - 4 - HB2 PHE 50 - HA PRO 97 lone 3 76 - 4 - 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=23, 3370=23...(38) HG2 MET 83 - HA PRO 397 poor 10 95 - 10 - 3381/3.6=1, ~2950=1, ~2959=1 HG2 MET 83 - HA PRO 97 lone 9 95 - 10 - 3381/3.6=1, ~2950=1 HB2 CYS 69 - HA PRO 397 poor 9 85 - 10 - 2546/3.6=2, 3381/3.6=2...(4) HB2 CYS 69 - HA PRO 97 lone 9 85 - 10 - 2546/3.6=2, 3381/3.6=1 HD3 ARG 44 - HA PRO 397 poor 7 68 - 10 - 2.9/649=7 HD3 ARG 44 - HA PRO 97 poor 7 68 - 10 - 2.9/649=7 Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 3 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=23, 1.8/3370=23...(34) QB GLU 99 + HA PRO 397 OK 56 97 - 58 - 3.3/1190=25, ~3444=17...(9) HG3 GLN 101 - HA PRO 397 OK 35 87 - 40 - 1.8/3518=27, 4094/4.5=5...(9) QB GLU 99 - HA PRO 97 OK 32 97 - 33 - 3.3/1190=10, ~3444=6...(8) HB2 GLN 101 - HA PRO 397 OK 31 78 - 39 - 3.0/3518=23, 4.4/483=13...(5) HG3 GLN 101 - HA PRO 97 OK 25 87 - 29 - 1.8/3518=14, 4094/4.5=4...(8) QB GLU 54 - HA PRO 397 OK 25 89 - 28 - 4.0/602=10, ~100=2...(12) QB GLU 54 - HA PRO 97 OK 25 89 - 28 - 4.0/602=9, ~100=2...(12) QG PRO 38 - HA PRO 397 OK 22 97 - 23 - 4.8/114=13, 2.2/1119=2...(5) QG PRO 38 - HA PRO 97 OK 22 97 - 23 - 4.8/114=12, 2.2/1119=2...(5) HB2 GLN 101 - HA PRO 97 OK 22 78 - 28 - 3.0/3518=12, 4.4/483=8...(5) HB2 GLU 125 - HA PRO 397 OK 13 73 - 18 - 3.6/1331=11, 4.8/3447=1...(4) HB2 GLU 125 - HA PRO 97 OK 13 73 - 18 - 3.6/1331=10, 4.8/3447=1...(4) HB2 GLU 41 - HA PRO 97 lone 8 89 - 9 - 2936/1190=5, 2936/1190=2 HB2 GLU 41 - HA PRO 397 lone 8 89 - 9 - 2936/1190=5, 2936/1190=2 HG LEU 68 - HA PRO 397 lone 5 100 - 5 - 803/4.8=1 HG LEU 68 - HA PRO 97 lone 5 100 - 5 - 803/4.8=1 HB2 GLU 81 - HA PRO 97 lone 3 81 - 4 - HB2 GLU 81 - HA PRO 397 lone 3 81 - 4 - HB2 GLU 113 - HA PRO 97 lone 3 87 - 4 - HB2 GLU 113 - HA PRO 397 lone 3 87 - 4 - HB3 GLU 60 - HA PRO 397 lone 2 57 - 3 - HB3 GLU 60 - HA PRO 97 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 95 100 - 95 - 2.3/3400=23, 1.8/3409=23...(24) HG3 PRO 98 + HA PRO 397 OK 73 100 - 73 - 2.3/3446=19, 2.3/3447=15...(15) HB3 PRO 58 - HA PRO 397 OK 31 71 - 44 - 8252/2.5=5, ~8259=4...(24) HB3 PRO 58 - HA PRO 97 OK 31 71 - 44 - 8252/2.5=5, ~8259=4...(24) HB2 PRO 112 - HA PRO 397 OK 27 100 - 27 - ~3759=6, ~3771=5...(10) HB2 PRO 112 - HA PRO 97 OK 26 100 - 27 - ~3759=6, ~3771=5...(10) HB3 PRO 38 - HA PRO 397 OK 21 83 - 26 - 4.0/114=14, 1.8/1119=2...(5) HB3 PRO 38 - HA PRO 97 OK 21 83 - 25 - 4.0/114=14, 1.8/1119=2...(5) QB GLN 105 - HA PRO 397 OK 21 100 - 21 - 4.5/3610=10, 2.1/3518=4...(5) QB GLN 105 - HA PRO 97 OK 21 100 - 21 - 4.5/3610=10, 2.1/3518=4...(5) HG3 PRO 40 - HA PRO 397 OK 19 97 - 20 - 2.3/3447=4, ~1548=2...(7) HG3 PRO 40 - HA PRO 97 OK 18 97 - 19 - 2.3/3447=3, ~1548=2...(7) HG2 PRO 109 - HA PRO 397 lone 6 99 - 6 - 1082/4.5=2 HG2 PRO 109 - HA PRO 97 lone 6 99 - 6 - 1082/4.5=2 QB GLU 114 - HA PRO 397 lone 5 93 - 5 - QB GLU 114 - HA PRO 97 lone 5 93 - 5 - QB GLN 59 - HA PRO 397 lone 4 97 - 4 - QB GLN 59 - HA PRO 97 lone 3 97 - 3 - QB GLU 85 - HA PRO 397 lone 3 76 - 4 - 331/4.8=1 QB GLU 67 - HA PRO 397 lone 3 78 - 4 - QB GLU 85 - HA PRO 97 lone 3 76 - 4 - 331/4.8=1 QB GLU 67 - HA PRO 97 lone 3 78 - 4 - HB2 GLU 60 - HA PRO 397 lone 2 68 - 3 - HB2 GLU 60 - HA PRO 97 lone 2 68 - 3 - QB PRO 75 - HA PRO 397 lone 2 97 - 2 - QB PRO 75 - HA PRO 97 lone 2 97 - 2 - HB2 LEU 118 - HA PRO 397 lone 2 81 - 2 - HB2 LEU 118 - HA PRO 97 lone 2 81 - 2 - 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 96 100 - 96 - 3409=23, 2.3/3400=23...(24) HG2 PRO 58 - HA PRO 397 OK 27 76 - 36 - ~8252=4, ~8259=4...(18) HG2 PRO 58 - HA PRO 97 OK 27 76 - 35 - ~8252=4, ~8259=4...(18) HB2 PRO 38 - HA PRO 397 OK 23 89 - 26 - 4.0/114=14, 2.2/1117=2...(6) HB2 PRO 38 - HA PRO 97 OK 23 89 - 25 - 4.0/114=14, 2.2/1117=2...(5) QG GLU 54 - HA PRO 397 OK 21 83 - 25 - 4.3/602=9, ~100=2...(9) QG GLU 54 - HA PRO 97 OK 20 83 - 25 - 4.3/602=9, ~100=2...(9) HG2 PRO 40 - HA PRO 397 OK 19 89 - 22 - 2.3/3447=4, ~1548=2...(9) HG2 PRO 40 - HA PRO 97 OK 19 89 - 21 - 2.3/3447=3, ~1548=2...(8) QG GLU 125 - HA PRO 397 OK 14 83 - 17 - 4.4/1331=9, 4.5/3447=1 QG GLU 125 - HA PRO 97 OK 13 83 - 16 - 4.4/1331=9, 4.5/3447=1 QB GLN 107 - HA PRO 397 OK 13 92 - 14 - 4.4/3610=10, ~528=1 QB GLN 107 - HA PRO 97 OK 13 92 - 14 - 4.4/3610=10, ~528=1 HB VAL 119 - HA PRO 397 lone 9 93 - 9 - 3380/3.6=1, 3344/4.8=1 HB VAL 119 - HA PRO 97 lone 8 93 - 9 - 3380/3.6=1, 3344/4.8=1 HG3 GLU 114 - HA PRO 397 lone 5 93 - 5 - 3344/4.8=1 HB2 PRO 126 - HA PRO 397 lone 5 63 - 8 - 3.0/3447=2 HG3 GLU 114 - HA PRO 97 lone 5 93 - 5 - 3344/4.8=1 HB2 PRO 126 - HA PRO 97 lone 5 63 - 8 - 3.0/3447=1 HB2 GLN 64 - HA PRO 397 lone 4 100 - 4 - HB2 GLN 64 - HA PRO 97 lone 4 100 - 4 - HG3 GLU 85 - HA PRO 397 lone 2 71 - 3 - 1389/4.8=1 HG3 GLU 85 - HA PRO 97 lone 2 71 - 3 - 1389/4.8=1 HB2 LEU 89 - HA PRO 397 lone 2 87 - 3 - HB2 LEU 89 - HA PRO 97 lone 2 87 - 2 - HG3 GLU 76 - HA PRO 397 lone 2 100 - 2 - HG3 GLU 76 - HA PRO 97 lone 2 100 - 2 - HG3 GLU 67 - HA PRO 397 lone 1 57 - 2 - HG3 GLU 67 - HA PRO 97 lone 1 57 - 2 - 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 67 100 - 67 - 1482=19, 1.8/1477=15...(14) HB2 ASP 120 - HA ASP 337 lone 2 96 - 2 - HB2 ASP 120 - HA ASP 37 lone 2 96 - 2 - QB TYR 52 - HA ASP 37 lone 1 99 - 1 - QB TYR 52 - HA ASP 337 lone 1 99 - 1 - 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 0 60 - 1 - HB3 TRP 72 - HA ASP 37 lone 0 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 61 100 - 61 - 1477=18, 1.8/1482=13...(14) 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 83 100 - 83 - 3.0/1153=15, 1802/3.8=12...(21) * HD3 ARG 44 + HA ARG 44 OK 76 100 - 76 - 5.2=65, 1834/3.0=10...(7) HB3 PHE 50 - HA ARG 344 OK 27 99 - 27 - 1.8/1810=5, 2011/3.8=5...(8) HB3 PHE 50 - HA ARG 44 OK 27 99 - 27 - 1.8/1810=5, 2011/4.0=5...(9) HG2 MET 83 - HA ARG 344 OK 13 95 - 14 - 1831/3.8=2, 1826/3.8=2...(8) HG2 MET 83 - HA ARG 44 OK 12 95 - 13 - 1831/4.0=2, 1826/4.0=1...(7) HB2 CYS 69 - HA ARG 344 lone 5 99 - 5 - HB2 CYS 69 - HA ARG 44 lone 5 99 - 5 - HB2 PRO 97 - HA ARG 44 lone 3 68 - 4 - 3394/4.9=2 HB2 PRO 97 - HA ARG 344 lone 2 68 - 3 - 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 100 100 - 100 - 5.2=100 HD2 ARG 44 + HA ARG 344 OK 91 100 - 91 - 3.0/1153=19, 1817/3.8=16...(22) HD3 ARG 70 - HA ARG 344 OK 15 85 - 18 - 2598/6.0=6, 1828/3.8=3...(5) HD3 ARG 70 - HA ARG 44 OK 14 85 - 17 - 2598/6.2=6, 1828/4.0=3...(5) QD ARG 74 - HA ARG 344 poor 10 96 - 10 - 2668/1847=1, 705/3.0=1...(5) QD ARG 74 - HA ARG 44 lone 9 96 - 10 - 2668/1847=1, 2668/663=1...(5) HD3 PRO 75 - HA ARG 344 lone 7 100 - 7 - 1828/3.8=1 HD3 PRO 75 - HA ARG 44 lone 6 100 - 6 - 1828/4.0=1 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 - 91 - 3.0/1153=15, 1812=12...(29) QD1 LEU 73 - HA ARG 344 OK 22 93 - 24 - ~717=8, 708/3.0=2...(7) QD2 LEU 62 - HA ARG 344 OK 21 98 - 22 - 4.4/879=3, 1806/3.0=2...(8) QD1 LEU 73 - HA ARG 44 OK 19 93 - 21 - ~717=8, 708/3.0=2...(6) QD2 LEU 62 - HA ARG 44 OK 19 98 - 19 - 4.4/879=3, 1806/3.0=2...(7) ?HB3 LEU 73 - HA ARG 344 poor 6 41 - 14 - 656/6.0=11, 1821/3.8=2 ?HB3 LEU 73 - HA ARG 44 lone 2 41 - 5 - 656/6.2=3 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 90 100 - 90 - 3.0/1153=15, 1.8/1151=13...(28) HB3 LEU 68 - HA ARG 344 OK 14 95 - 15 - 3.1/2497=3, 3.0/2488=2...(5) HB3 LEU 68 - HA ARG 44 OK 14 95 - 15 - 3.1/2497=3, 3.0/2488=2...(5) HG3 ARG 78 - HA ARG 344 OK 11 76 - 14 - 2834/3.0=5, 1811/3.0=1 HG3 ARG 78 - HA ARG 44 OK 10 76 - 14 - 2834/3.0=5, 1811/3.0=1 HB3 ARG 78 - HA ARG 344 poor 9 68 - 13 - ~2834=4, 2823/5.4=1, ~710=1 HB3 ARG 78 - HA ARG 44 poor 8 68 - 12 - ~2834=4, 2823/5.2=1, ~710=1 QB ALA 117 - HA ARG 344 lone 8 83 - 9 - 3901=2, 2.1/3899=1 QB ALA 117 - HA ARG 44 lone 8 83 - 9 - 3901=2, 2.1/3899=1 HB3 LYS 80 - HA ARG 344 lone 6 100 - 6 - HB3 LYS 80 - HA ARG 44 lone 6 100 - 6 - 2887/4.9=1 HG3 ARG 70 - HA ARG 344 lone 6 68 - 8 - 3.0/1150=2, 1805/5.4=1 HG3 ARG 70 - HA ARG 44 lone 5 68 - 8 - 1805/5.2=2, 3.0/1150=1 QG ARG 108 - HA ARG 44 lone 2 68 - 3 - QG ARG 108 - HA ARG 344 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 - 4.0=100 HG3 ARG 44 + HA ARG 344 OK 94 100 - 94 - 1827=15, 1.8/1830=14...(33) 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 - 4.0=100 HG2 ARG 44 + HA ARG 344 OK 93 100 - 93 - 1.8/1153=19, 1830=17...(33) QD2 LEU 65 - HA ARG 344 OK 39 99 - 39 - 2374/3.0=6, 1822/3.8=4...(15) QD2 LEU 65 - HA ARG 44 OK 38 99 - 38 - 2374/3.0=6, 1822/4.0=4...(16) ?HB3 LEU 73 - HA ARG 344 lone 3 84 - 4 - ?HB3 LEU 73 - HA ARG 44 lone 3 84 - 4 - 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 76 100 - 76 - 52=20, 2.5/56=13...(24) HA PHE 92 - QG ARG 346 lone 4 96 - 4 - HA PHE 92 - QG ARG 46 lone 4 96 - 4 - QA GLY 121 - QG ARG 346 lone 4 100 - 4 - QA GLY 121 - QG ARG 46 lone 4 100 - 4 - HA PRO 112 - QG ARG 46 lone 3 100 - 3 - HA PRO 112 - QG ARG 346 lone 3 100 - 3 - HD2 PRO 75 - QG ARG 346 lone 2 85 - 2 - HD2 PRO 75 - QG ARG 46 lone 2 85 - 2 - HA ILE 100 - QG ARG 346 lone 1 57 - 2 - HA ILE 100 - QG ARG 46 lone 1 57 - 2 - HB3 SER 79 - QG ARG 346 lone 1 90 - 1 - HB3 SER 79 - QG ARG 46 lone 1 90 - 1 - HA GLN 105 - QG ARG 346 lone 1 99 - 1 - HA GLN 105 - QG ARG 46 lone 1 99 - 1 - HA GLN 71 - QG ARG 346 lone 1 100 - 1 - HA GLN 71 - QG ARG 46 lone 1 100 - 1 - HA GLN 91 - QG ARG 346 lone 1 97 - 1 - HA GLN 91 - QG ARG 46 lone 1 97 - 1 - HB3 SER 111 - QG ARG 346 lone 1 95 - 1 - HA GLN 59 - QG ARG 346 lone 1 71 - 1 - HB3 SER 111 - QG ARG 46 lone 1 95 - 1 - HA GLN 59 - QG ARG 46 lone 1 71 - 1 - HA GLN 82 - QG ARG 346 lone 1 63 - 1 - HA GLN 82 - QG ARG 46 lone 1 63 - 1 - QA GLY 127 - QG ARG 46 lone 0 95 - 1 - QA GLY 127 - QG ARG 346 lone 0 95 - 1 - QA GLY 106 - QG ARG 46 lone 0 60 - 1 - QA GLY 106 - QG ARG 346 lone 0 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): 4 out of 60 assignments used, quality = 0.86: * HA ARG 46 + QD ARG 46 OK 57 100 - 57 - 4.4=45, 2.9/1962=7...(6) HA ARG 46 + QD ARG 346 OK 56 100 - 56 - 52/2.1=12, 51/2.2=9...(13) HA ILE 100 + QD ARG 403 OK 14 53 - 26 - 3.2/3546=3, 3.0/1963=3...(12) HA ILE 100 + QD ARG 103 OK 13 53 - 25 - 3.2/3546=3, 3.0/1963=3...(9) HA ARG 46 - QD ARG 403 lone 7 97 - 7 - HA ARG 46 - QD ARG 103 lone 6 97 - 6 - HA GLN 71 - QD ARG 403 lone 5 97 - 5 - 2.9/274=1 HA GLN 71 - QD ARG 103 lone 5 97 - 5 - 2.9/274=1 QA GLY 121 - QD ARG 403 lone 4 97 - 4 - QA GLY 121 - QD ARG 103 lone 4 97 - 4 - QA GLY 121 - QD ARG 346 lone 3 100 - 3 - HA PHE 92 - QD ARG 346 lone 3 96 - 3 - HA PHE 92 - QD ARG 46 lone 3 96 - 3 - QA GLY 121 - QD ARG 46 lone 3 100 - 3 - HA GLN 105 - QD ARG 403 lone 2 95 - 2 - HA GLN 105 - QD ARG 103 lone 2 95 - 2 - HA PHE 92 - QD ARG 403 lone 2 91 - 2 - HA PRO 112 - QD ARG 346 lone 2 100 - 2 - HA PRO 112 - QD ARG 46 lone 2 100 - 2 - HA PHE 92 - QD ARG 103 lone 2 91 - 2 - HD2 PRO 75 - QD ARG 403 lone 2 80 - 2 - HD2 PRO 75 - QD ARG 103 lone 2 80 - 2 - HA PRO 112 - QD ARG 403 lone 1 97 - 2 - HA PRO 112 - QD ARG 103 lone 1 97 - 1 - HA ILE 100 - QD ARG 346 lone 1 57 - 2 - HA ILE 100 - QD ARG 46 lone 1 57 - 2 - HA GLN 91 - QD ARG 403 lone 1 92 - 1 - HA GLN 91 - QD ARG 103 lone 1 92 - 1 - HD2 PRO 75 - QD ARG 346 lone 1 85 - 1 - HD2 PRO 75 - QD ARG 46 lone 1 85 - 1 - HA GLN 71 - QD ARG 346 lone 1 100 - 1 - HA GLN 71 - QD ARG 46 lone 1 100 - 1 - HB3 SER 111 - QD ARG 403 lone 1 90 - 1 - HB3 SER 111 - QD ARG 103 lone 1 90 - 1 - HA GLN 105 - QD ARG 346 lone 1 99 - 1 - HA GLN 105 - QD ARG 46 lone 1 99 - 1 - HB3 SER 79 - QD ARG 346 lone 1 90 - 1 - HB3 SER 79 - QD ARG 46 lone 1 90 - 1 - HA GLN 91 - QD ARG 346 lone 1 97 - 1 - HA GLN 91 - QD ARG 46 lone 1 97 - 1 - HB3 SER 111 - QD ARG 346 lone 1 95 - 1 - HB3 SER 111 - QD ARG 46 lone 1 95 - 1 - QA GLY 106 - QD ARG 403 lone 1 55 - 1 - QA GLY 106 - QD ARG 103 lone 1 55 - 1 - HA GLN 59 - QD ARG 346 lone 1 71 - 1 - HA GLN 59 - QD ARG 46 lone 0 71 - 1 - HA GLN 82 - QD ARG 346 lone 0 63 - 1 - HA GLN 82 - QD ARG 46 lone 0 63 - 1 - HB3 SER 79 - QD ARG 403 lone 0 85 - 0 - HB3 SER 79 - QD ARG 103 lone 0 85 - 0 - QA GLY 127 - QD ARG 346 lone 0 95 - 0 - QA GLY 127 - QD ARG 46 lone 0 95 - 0 - HA GLN 59 - QD ARG 403 lone 0 66 - 1 - HA GLN 59 - QD ARG 103 lone 0 66 - 1 - QA GLY 106 - QD ARG 346 lone 0 60 - 1 - QA GLY 106 - QD ARG 46 lone 0 60 - 1 - HA GLN 82 - QD ARG 403 lone 0 58 - 0 - HA GLN 82 - QD ARG 103 lone 0 58 - 0 - QA GLY 127 - QD ARG 403 lone 0 90 - 0 - QA GLY 127 - QD ARG 103 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 = 0.93: * QD ARG 48 + HA ARG 48 OK 75 100 - 75 - 4.4=65, 744/3.0=12...(8) QD ARG 48 + HA ARG 348 OK 74 100 - 74 - 1185=18, 1980/2.5=12...(17) 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 - 2.2/1173=19, 1182=16...(25) HB2 ARG 108 - HA ARG 348 OK 13 85 - 16 - ~147=4, ~3658=3, ~3650=2...(6) HB2 ARG 108 - HA ARG 48 OK 13 85 - 15 - ~147=4, ~3658=3, ~3650=2...(6) HB2 LEU 45 - HA ARG 348 poor 9 65 - 14 - ~1958=4, ~1954=3, ~748=2 HB2 LEU 45 - HA ARG 48 poor 8 65 - 13 - ~1958=4, ~1954=3, ~748=2 HB3 ARG 74 - HA ARG 348 lone 7 92 - 7 - 2672/3.6=3 HG2 ARG 78 - HA ARG 348 lone 7 93 - 7 - ~745=2 HB3 ARG 74 - HA ARG 48 lone 6 92 - 7 - 2672/3.6=3 HG2 ARG 78 - HA ARG 48 lone 6 93 - 7 - ~745=2 QB LEU 84 - HA ARG 48 lone 3 65 - 5 - ~748=2 QB LEU 84 - HA ARG 348 lone 3 65 - 5 - ~748=2 HB3 GLU 53 - HA ARG 348 lone 3 99 - 3 - QE MET 83 - HA ARG 348 lone 3 98 - 3 - HB3 GLU 53 - HA ARG 48 lone 3 99 - 3 - QE MET 83 - HA ARG 48 lone 2 98 - 2 - HG LEU 87 - HA ARG 348 lone 2 68 - 3 - HG LEU 87 - HA ARG 48 lone 2 68 - 3 - HB2 LEU 86 - HA ARG 48 lone 1 87 - 1 - HB2 LEU 86 - HA ARG 348 lone 1 87 - 1 - HG LEU 86 - HA ARG 48 lone 1 76 - 2 - HG LEU 86 - HA ARG 348 lone 1 76 - 2 - HB3 GLU 41 - HA ARG 348 lone 1 95 - 1 - HB3 GLU 41 - HA ARG 48 lone 1 95 - 1 - 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 89 100 - 89 - 2.1/1173=21, 2.1/1182=13...(27) HG LEU 45 - HA ARG 348 OK 15 100 - 16 - ~1954=4, ~748=3...(5) HG LEU 45 - HA ARG 48 OK 14 100 - 15 - ~1954=4, ~748=3...(4) QB ALA 95 - HA ARG 348 OK 11 99 - 11 - 763/3.6=2, 1719/1995=2 QB ALA 95 - HA ARG 48 OK 10 99 - 10 - 763/3.6=2, 1719/1995=2...(4) QB ALA 43 - HA ARG 48 lone 4 98 - 4 - 747/3.0=1 QB ALA 43 - HA ARG 348 lone 4 98 - 4 - 747/3.0=1 HG2 LYS 80 - HA ARG 348 lone 2 100 - 2 - HG2 LYS 80 - HA ARG 48 lone 2 100 - 2 - QG ARG 46 - HA ARG 48 lone 2 60 - 3 - 747/3.0=2 QG ARG 46 - HA ARG 348 lone 2 60 - 3 - 747/3.0=1 QG ARG 66 - HA ARG 348 lone 2 65 - 3 - QG ARG 66 - HA ARG 48 lone 2 65 - 3 - ?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, 1176=17...(27) HD2 PRO 97 - QG ARG 348 lone 7 90 - 7 - 3.0/3394=2 HD2 PRO 97 - QG ARG 48 lone 7 90 - 7 - 3.0/3394=2 HA GLU 81 - QG ARG 348 lone 6 100 - 5 - 2917/4.3=2 HD3 PRO 98 - QG ARG 348 lone 5 100 - 5 - 3.8/3394=2 HA GLU 81 - QG ARG 48 lone 5 100 - 5 - 2917/4.2=1 HD3 PRO 98 - QG ARG 48 lone 5 100 - 5 - 3.8/3394=2 HA GLU 54 - QG ARG 348 lone 5 100 - 5 - HA GLU 54 - QG ARG 48 lone 5 100 - 5 - HD2 PRO 40 - QG ARG 348 lone 4 97 - 4 - HD2 PRO 40 - QG ARG 48 lone 3 97 - 4 - HD2 PRO 126 - QG ARG 348 lone 3 96 - 3 - HD3 PRO 58 - QG ARG 348 lone 3 85 - 3 - HD2 PRO 126 - QG ARG 48 lone 2 96 - 3 - HD3 PRO 58 - QG ARG 48 lone 2 85 - 3 - HA2 GLY 110 - QG ARG 348 lone 2 92 - 2 - HA2 GLY 110 - QG ARG 48 lone 2 92 - 2 - 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 - 2 - HD3 PRO 112 - QG ARG 48 lone 1 63 - 2 - 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=20, 1174=15...(25) HD2 PRO 97 - QB ARG 348 lone 5 90 - 5 - ~3394=1 HD2 PRO 97 - QB ARG 48 lone 5 90 - 5 - ~3394=1 HA GLU 81 - QB ARG 348 lone 5 100 - 4 - 2917/3.9=2 HA GLU 81 - QB ARG 48 lone 4 100 - 4 - 2917/4.0=1 HA GLU 54 - QB ARG 348 lone 4 100 - 4 - HA GLU 54 - QB ARG 48 lone 4 100 - 4 - HD3 PRO 98 - QB ARG 348 lone 3 100 - 3 - HD2 PRO 40 - QB ARG 348 lone 3 97 - 3 - HD3 PRO 98 - QB ARG 48 lone 3 100 - 3 - HD2 PRO 40 - QB ARG 48 lone 3 97 - 3 - HD2 PRO 126 - QB ARG 348 lone 2 96 - 2 - HD2 PRO 126 - QB ARG 48 lone 2 96 - 2 - HA2 GLY 110 - QB ARG 348 lone 2 92 - 2 - HA2 GLY 110 - QB ARG 48 lone 2 92 - 2 - HD3 PRO 58 - QB ARG 348 lone 2 85 - 2 - HD3 PRO 58 - QB ARG 48 lone 2 85 - 2 - HD3 PRO 112 - QB ARG 348 lone 1 63 - 2 - HD3 PRO 112 - QB ARG 48 lone 1 63 - 2 - QA GLY 128 - QB ARG 348 lone 1 100 - 1 - QA GLY 128 - QB ARG 48 lone 1 100 - 1 - Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 3.89 A): 2 out of 22 assignments used, quality = 0.95: * HA ARG 48 + QD ARG 48 OK 80 100 - 80 - 4.4=71, 3.0/744=12...(8) HA ARG 48 + QD ARG 348 OK 78 100 - 78 - 1173=25, 2.5/1980=13...(17) HD2 PRO 97 - QD ARG 348 lone 4 90 - 4 - ~3394=1 HD2 PRO 97 - QD ARG 48 lone 4 90 - 4 - ~3394=1 HA GLU 54 - QD ARG 348 lone 3 100 - 3 - HA GLU 54 - QD ARG 48 lone 3 100 - 3 - HA GLU 81 - QD ARG 348 lone 2 100 - 2 - HD2 PRO 40 - QD ARG 348 lone 2 97 - 2 - HD2 PRO 40 - QD ARG 48 lone 2 97 - 2 - HA GLU 81 - QD ARG 48 lone 2 100 - 2 - HD3 PRO 98 - QD ARG 348 lone 2 100 - 2 - HD3 PRO 98 - QD ARG 48 lone 2 100 - 2 - HD2 PRO 126 - QD ARG 348 lone 1 96 - 1 - HD2 PRO 126 - QD ARG 48 lone 1 96 - 1 - HA2 GLY 110 - QD ARG 348 lone 1 92 - 1 - HA2 GLY 110 - QD ARG 48 lone 1 92 - 1 - HD3 PRO 58 - QD ARG 348 lone 1 85 - 1 - HD3 PRO 58 - QD ARG 48 lone 1 85 - 1 - 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 348 lone 1 63 - 1 - HD3 PRO 112 - QD ARG 48 lone 1 63 - 1 - Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 3 out of 8 assignments used, quality = 0.96: * HD3 ARG 70 + HA ARG 70 OK 74 100 - 74 - 5.2=41, 3.0/1193=13...(16) HD3 ARG 70 + HA ARG 370 OK 72 100 - 72 - 1.8/214=11, 3.0/1193=10...(25) HD3 PRO 75 + HA ARG 370 OK 43 93 - 47 - 2688=11, 1.8/2687=9...(14) HD3 PRO 75 - HA ARG 70 OK 43 93 - 46 - 2688=11, 1.8/2687=9...(14) HD3 ARG 108 - HA ARG 370 OK 15 85 - 18 - 2.5/213=3, 3653/3.0=2...(8) HD3 ARG 108 - HA ARG 70 OK 15 85 - 17 - 2.5/213=3, 3653/3.0=2...(9) HD2 ARG 44 - HA ARG 70 OK 13 85 - 16 - 1819/2.5=6, 1818/3.8=4 HD2 ARG 44 - HA ARG 370 OK 13 85 - 16 - 1819/2.5=6, 1818/3.9=4 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 = 0.93: * HA ARG 70 + HG2 ARG 70 OK 75 78 - 97 - 3.8=92, 2.5/2581=15...(14) HA ARG 70 + HG2 ARG 370 OK 60 78 - 77 - 213/1.8=12, 1195=10...(27) HD3 PRO 109 + HG2 ARG 370 OK 18 63 - 29 - 215/2.5=4, 2589/1.8=4...(11) HD3 PRO 109 + HG2 ARG 70 OK 18 63 - 28 - 215/2.5=4, 2589/1.8=4...(12) 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 95 100 - 95 - 3.8=88, 2581/2.5=15...(18) HG2 ARG 70 + HA ARG 370 OK 78 100 - 78 - 1193=17, 1.8/213=11...(29) QB LEU 84 - HA ARG 370 OK 36 97 - 38 - 2.3/2996=16, 8249/3.0=4...(10) QB LEU 84 - HA ARG 70 OK 36 97 - 37 - 2.3/2996=15, 8249/3.0=4...(10) HG3 PRO 109 - HA ARG 370 OK 26 100 - 26 - 3684=4, 2581/2.5=2...(13) HG3 PRO 109 - HA ARG 70 OK 25 100 - 25 - 3684=4, 2581/2.5=2...(13) HB2 ARG 108 - HA ARG 370 OK 12 85 - 14 - 2.5/213=3, 4.0/501=1...(6) HB2 ARG 108 - HA ARG 70 OK 12 85 - 14 - 2.5/213=3, 4.0/501=1...(6) HG3 ARG 103 - HA ARG 370 lone 8 100 - 8 - 2.5/214=1 HG3 ARG 103 - HA ARG 70 lone 8 100 - 8 - 2.5/214=1 QE MET 83 - HA ARG 370 lone 5 60 - 9 - 1636/2996=1, 1636/2996=1 QE MET 83 - HA ARG 70 lone 5 60 - 8 - 1636/2996=1, 1636/2996=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 - HG LEU 89 - HA ARG 70 lone 5 95 - 5 - HB2 LEU 62 - HA ARG 370 lone 4 99 - 4 - HB2 LEU 62 - HA ARG 70 lone 4 99 - 4 - HB2 LEU 86 - HA ARG 370 lone 3 83 - 4 - HB2 LEU 86 - HA ARG 70 lone 3 83 - 4 - QD LYS 80 - HA ARG 370 lone 3 100 - 3 - QD LYS 80 - HA ARG 70 lone 2 100 - 2 - 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 - 2 - HG2 ARG 78 - HA ARG 70 lone 2 73 - 2 - ?HB3 LEU 73 - HA ARG 370 lone 0 29 - 0 - ?HB3 LEU 73 - HA ARG 70 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=12, 2.9/2787=10...(29) QG ARG 108 - HA ARG 378 OK 20 100 - 20 - 1026/2.9=3, 1286/3.0=3...(7) QG ARG 108 - HA ARG 78 OK 19 100 - 19 - 1026/3.0=3, 1286/3.0=3...(6) HB3 LEU 68 - HA ARG 378 lone 7 95 - 7 - 2525/3.6=1 HB3 LEU 68 - HA ARG 78 lone 6 95 - 7 - 2525/3.6=1 HG3 ARG 70 - HA ARG 378 lone 5 100 - 5 - HG3 ARG 70 - HA ARG 78 lone 5 100 - 5 - HB2 LEU 96 - HA ARG 378 lone 4 90 - 5 - HB2 LEU 96 - HA ARG 78 lone 4 90 - 4 - QB ALA 117 - HA ARG 378 lone 4 99 - 4 - QB ALA 117 - HA ARG 78 lone 4 99 - 3 - QB ALA 63 - HA ARG 378 lone 1 81 - 1 - HB2 ARG 44 - HA ARG 78 lone 1 68 - 1 - HB2 ARG 44 - HA ARG 378 lone 1 68 - 1 - QB ALA 63 - HA ARG 78 lone 1 81 - 1 - ?HB3 LEU 73 - HA ARG 378 lone 0 59 - 1 - ?HB3 LEU 73 - HA ARG 78 lone 0 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 100 100 - 100 - 4.1=100 HG3 ARG 78 + HA ARG 378 OK 91 100 - 91 - 2787=17, 1.8/2789=12...(37) HB3 LYS 80 - HA ARG 378 OK 11 85 - 13 - 1035/3.6=2, 2814/3.7=2...(7) HB3 LYS 80 - HA ARG 78 poor 9 85 - 11 - 2821/3.0=2, 2814/4.1=1...(4) HB3 LEU 118 - HA ARG 378 lone 5 95 - 5 - 2821/3.0=1 HB3 LEU 118 - HA ARG 78 lone 4 95 - 4 - 2821/3.0=1 HB2 ARG 44 - HA ARG 378 lone 3 76 - 3 - HB2 ARG 44 - HA ARG 78 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 83 100 - 84 - 4030/2.5=18, 2.2/1230=15...(16) HB2 TRP 72 - HA ARG 423 lone 7 100 - 7 - 4030/2.5=1, 612/2.9=1 HB2 TRP 72 - HA ARG 123 lone 7 100 - 6 - 4030/2.5=1, 612/3.0=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 63 100 - 63 - 1230=15, 1232/2.5=8...(22) HA LEU 122 - QB ARG 123 OK 26 90 - 29 - 3985/3.4=10, ~593=2...(11) HA LEU 122 - QB ARG 423 OK 24 90 - 27 - 3.6/4048=6, 3985/3.3=5...(11) HA ALA 61 - QB ARG 423 lone 6 97 - 6 - 2.1/8142=1 HA ALA 61 - QB ARG 123 lone 6 97 - 6 - 2.1/8142=1 HA ARG 108 - QB ARG 423 lone 5 97 - 5 - HA ARG 108 - QB ARG 123 lone 5 97 - 5 - HA PRO 75 - QB ARG 423 lone 4 76 - 5 - HA PRO 75 - QB ARG 123 lone 3 76 - 4 - HA GLN 107 - QB ARG 423 lone 3 100 - 2 - HA GLN 107 - QB ARG 123 lone 3 100 - 2 - HB2 SER 111 - QB ARG 423 lone 1 89 - 1 - HB2 SER 111 - QB ARG 123 lone 1 89 - 1 - 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 54 100 - 54 - 4022=13, 4030/2.5=11...(15) QD ARG 123 - HG3 ARG 403 lone 5 98 - 6 - 4022=1 QD ARG 123 - HG3 ARG 103 lone 5 98 - 5 - 4022=1 HB2 TRP 72 - HG3 ARG 423 lone 4 100 - 4 - HB2 TRP 72 - HG3 ARG 123 lone 3 100 - 3 - HB2 TRP 72 - HG3 ARG 403 lone 1 98 - 1 - HB2 TRP 72 - HG3 ARG 103 lone 1 98 - 1 - 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 52 100 - 52 - 4030/2.5=10, 1226/1.8=10...(15) QD ARG 123 - HG LEU 386 lone 6 90 - 7 - 4023=1 QD ARG 123 - HG LEU 86 lone 6 90 - 7 - 4023=1 QD ARG 123 - HG2 ARG 403 lone 5 97 - 5 - 1226/1.8=1, 4023=1 QD ARG 123 - HG2 ARG 103 lone 5 97 - 5 - 1226/1.8=1 HB2 TRP 72 - HG LEU 386 lone 5 90 - 5 - ~3059=2, 3.9/3075=2 HB2 TRP 72 - HG LEU 86 lone 5 90 - 5 - ~3059=2, 3.9/3075=2 HB2 TRP 72 - HG2 ARG 423 lone 4 100 - 4 - HB2 TRP 72 - HG2 ARG 123 lone 3 100 - 3 - HB2 TRP 72 - HG2 ARG 403 lone 1 97 - 1 - HB2 TRP 72 - HG2 ARG 103 lone 1 97 - 1 - 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=12, 2.5/1232=8...(22) QG PRO 75 - HA ARG 423 lone 5 95 - 5 - QG PRO 75 - HA ARG 123 lone 5 95 - 5 - HB2 ARG 103 - HA ARG 423 lone 3 78 - 3 - HB2 ARG 103 - HA ARG 123 lone 3 78 - 3 - QB GLU 76 - HA ARG 423 lone 2 89 - 2 - QB GLU 76 - HA ARG 123 lone 2 89 - 2 - HB VAL 104 - HA ARG 423 lone 2 99 - 2 - HB VAL 104 - HA ARG 123 lone 2 99 - 2 - QB ARG 70 - HA ARG 423 lone 1 100 - 1 - QB ARG 70 - HA ARG 123 lone 1 100 - 1 - HB3 PRO 98 - HA ARG 423 lone 1 92 - 1 - HB3 PRO 98 - HA ARG 123 lone 1 92 - 1 - HB2 PRO 109 - HA ARG 423 lone 1 89 - 1 - HB2 PRO 109 - HA ARG 123 lone 1 89 - 1 - HG LEU 93 - HA ARG 423 lone 1 76 - 1 - HG LEU 93 - HA ARG 123 lone 1 76 - 1 - HB2 LEU 65 - HA ARG 423 lone 0 65 - 1 - HB2 LEU 65 - HA ARG 123 lone 0 65 - 1 - HB3 GLN 101 - HA ARG 423 lone 0 76 - 1 - HB2 GLU 53 - HA ARG 423 lone 0 100 - 0 - HB2 GLU 53 - HA ARG 123 lone 0 100 - 0 - HB3 GLN 101 - HA ARG 123 lone 0 76 - 1 - HB3 PRO 126 - HA ARG 423 lone 0 99 - 0 - HB3 PRO 126 - HA ARG 123 lone 0 99 - 0 - QB GLN 82 - HA ARG 123 lone 0 71 - 0 - QB GLN 82 - HA ARG 423 lone 0 71 - 0 - Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 3.37 A): 3 out of 24 assignments used, quality = 0.94: * HG2 ARG 123 + HA ARG 123 OK 79 100 - 79 - 4.0=61, 1.8/1232=15...(10) HG2 ARG 123 + HA ARG 423 OK 61 100 - 62 - 1.8/1232=12, 2.5/1230=10...(17) HB2 LEU 122 + HA ARG 123 OK 24 68 - 36 - ~3985=6, 1884/3.0=5...(15) HB2 LEU 122 - HA ARG 423 OK 23 68 - 33 - 4.6/4046=5, 1884/2.9=3...(16) HB ILE 100 - HA ARG 123 lone 9 99 - 10 - 3.2/3484=2, 4023/4.2=1, ~4039=1 HB ILE 100 - HA ARG 423 lone 9 99 - 9 - 3.2/3484=2, ~4039=1, 4023/4.4=1 HB3 ARG 124 - HA ARG 423 lone 7 76 - 9 - 1338/3.6=5, 4.0/4047=3 HB3 ARG 124 - HA ARG 123 lone 6 76 - 8 - 1338/3.6=6 HG2 ARG 103 - HA ARG 423 lone 6 97 - 6 - 1.8/1232=1 HG2 ARG 103 - HA ARG 123 lone 5 97 - 5 - 1.8/1232=1 HG LEU 86 - HA ARG 423 lone 5 90 - 5 - HG LEU 86 - HA ARG 123 lone 5 90 - 5 - HG LEU 84 - HA ARG 423 lone 3 100 - 2 - HG LEU 84 - HA ARG 123 lone 3 100 - 2 - HB3 ARG 74 - HA ARG 423 lone 3 73 - 3 - 1338/3.6=1 HG LEU 87 - HA ARG 423 lone 2 95 - 2 - 3101/2.9=1 HB3 ARG 74 - HA ARG 123 lone 2 73 - 3 - 1338/3.6=1 HG LEU 87 - HA ARG 123 lone 2 95 - 2 - 3101/3.0=1 HG3 PRO 112 - HA ARG 423 lone 1 100 - 1 - HG3 PRO 112 - HA ARG 123 lone 1 100 - 1 - HG2 GLN 91 - HA ARG 423 lone 0 90 - 0 - HG2 GLN 91 - HA ARG 123 lone 0 90 - 0 - HB3 GLU 41 - HA ARG 423 lone 0 68 - 0 - HB3 GLU 41 - HA ARG 123 lone 0 68 - 0 - Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 2 out of 28 assignments used, quality = 0.90: * HG3 ARG 123 + HA ARG 123 OK 76 100 - 76 - 4.0=59, 1.8/1231=11...(10) HG3 ARG 123 + HA ARG 423 OK 60 100 - 60 - 4033=11, 2.5/1230=10...(17) HB2 ARG 108 - HA ARG 423 lone 6 97 - 6 - 4.0/4047=1 HB2 ARG 108 - HA ARG 123 lone 6 97 - 6 - HG3 ARG 103 - HA ARG 423 lone 5 98 - 5 - HG3 ARG 103 - HA ARG 123 lone 5 98 - 5 - HB2 LEU 86 - HA ARG 423 lone 3 96 - 4 - HB2 LEU 86 - HA ARG 123 lone 3 96 - 3 - QB LEU 84 - HA ARG 423 lone 2 100 - 2 - QB LEU 84 - HA ARG 123 lone 2 100 - 2 - HG2 ARG 78 - HA ARG 423 lone 2 90 - 2 - HG2 ARG 78 - HA ARG 123 lone 2 90 - 2 - HG2 ARG 70 - HA ARG 123 lone 1 99 - 1 - HG2 ARG 70 - HA ARG 423 lone 1 99 - 1 - QE MET 83 - HA ARG 423 lone 1 81 - 1 - QE MET 83 - HA ARG 123 lone 1 81 - 1 - HG3 PRO 109 - HA ARG 123 lone 1 100 - 1 - HG3 PRO 109 - HA ARG 423 lone 1 100 - 1 - HB2 LEU 62 - HA ARG 423 lone 0 100 - 0 - HB2 LEU 62 - HA ARG 123 lone 0 100 - 0 - QD LYS 80 - HA ARG 123 lone 0 97 - 0 - QD LYS 80 - HA ARG 423 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 91 100 - 91 - 4.2=79, 1232/2.5=16...(14) HA ARG 123 + QD ARG 423 OK 74 100 - 74 - 2.5/4030=15, 1230/2.3=13...(16) HA LEU 122 - QD ARG 423 OK 25 90 - 28 - 3.6/612=9, 3985/5.3=4...(8) HA LEU 122 - QD ARG 123 OK 24 90 - 26 - 3985/5.2=10, 1222/2.2=5...(8) HA ALA 61 - QD ARG 423 lone 7 97 - 7 - ~8142=1, 1222/2.3=1 HA ALA 61 - QD ARG 123 lone 6 97 - 6 - ~8142=1, 1222/2.2=1 HA ARG 108 - QD ARG 423 lone 5 97 - 5 - HA ARG 108 - QD ARG 123 lone 5 97 - 5 - HA PRO 75 - QD ARG 423 lone 3 76 - 4 - HA PRO 75 - QD ARG 123 lone 3 76 - 4 - HA GLN 107 - QD ARG 423 lone 3 100 - 3 - HA GLN 107 - QD ARG 123 lone 3 100 - 3 - HB2 SER 111 - QD ARG 423 lone 1 89 - 2 - HB2 SER 111 - QD ARG 123 lone 1 89 - 2 - 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 73 100 - 73 - 1242=14, 1.8/572=13...(27) HB3 ARG 74 - HA ARG 424 OK 10 100 - 10 - ~1337=2, 1338/3.0=1, 1.8/572=1 HB3 ARG 74 - HA ARG 124 OK 10 100 - 10 - ~1337=2, 1338/3.0=1, 1.8/572=1 QE MET 83 - HA ARG 424 poor 9 71 - 13 - 1643=7, 1648/3.6=2 QE MET 83 - HA ARG 124 poor 9 71 - 13 - 1643=7, 1648/3.6=1 HB ILE 100 - HA ARG 424 lone 3 90 - 3 - HB ILE 100 - HA ARG 124 lone 2 90 - 3 - HG2 ARG 123 - HA ARG 424 lone 2 76 - 3 - 1338/3.0=2 HG2 ARG 123 - HA ARG 124 lone 2 76 - 3 - 1338/3.0=2 HG LEU 86 - HA ARG 424 lone 2 99 - 2 - HG LEU 84 - HA ARG 424 lone 2 83 - 2 - HG LEU 86 - HA ARG 124 lone 2 99 - 2 - HG LEU 84 - HA ARG 124 lone 2 83 - 2 - HG LEU 87 - HA ARG 424 lone 2 97 - 2 - HG3 PRO 112 - HA ARG 424 lone 2 76 - 2 - HG LEU 87 - HA ARG 124 lone 2 97 - 2 - HG3 PRO 112 - HA ARG 124 lone 2 76 - 2 - HB3 GLU 41 - HA ARG 424 lone 1 100 - 1 - HB3 GLU 41 - HA ARG 124 lone 1 100 - 1 - QB ARG 48 - HA ARG 424 lone 1 90 - 1 - QB ARG 48 - HA ARG 124 lone 1 90 - 1 - HB3 GLU 53 - HA ARG 424 lone 0 99 - 0 - HB3 GLU 53 - HA ARG 124 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 79 100 - 80 - 1238=15, 572/1.8=15...(27) HA PRO 75 - HB3 ARG 424 OK 15 89 - 16 - 2693=4, 2692/1.8=3...(7) HA PRO 75 - HB3 ARG 124 OK 14 89 - 16 - 2693=4, 2692/1.8=3...(7) 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 88 100 - 88 - 573=18, 3.0/4055=14...(29) HA PRO 75 - QG ARG 424 OK 11 89 - 13 - 2692/2.5=3, 2693/2.5=3...(5) HA PRO 75 - QG ARG 124 OK 11 89 - 12 - 2692/2.5=3, 2693/2.5=3...(5) 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 99 100 - 99 - 4.3=99 HA ARG 124 + QD ARG 424 OK 82 100 - 82 - 1244/2.1=17, 574=17...(15) HA PRO 75 - QD ARG 424 OK 11 89 - 13 - 2692/3.2=3, 2693/3.2=3...(4) HA PRO 75 - QD ARG 124 OK 11 89 - 12 - 2692/3.1=3, 2693/3.1=3...(4) 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 100 100 - 100 - 4.3=100 HD3 PRO 75 + HA ARG 74 OK 89 89 - 100 - 3.8=100 QD ARG 74 + HA ARG 374 OK 71 100 - 71 - 2.1/1265=15, 2653=13...(16) HD3 PRO 75 + HA ARG 374 OK 46 89 - 52 - 2704/3.0=10, 4.8/1265=9...(13) HD2 ARG 44 - HA ARG 374 lone 5 96 - 5 - HD2 ARG 44 - HA ARG 74 lone 5 96 - 5 - QD ARG 124 - HA ARG 374 lone 5 68 - 7 - QD ARG 124 - HA ARG 74 lone 4 68 - 6 - Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 2 out of 16 assignments used, quality = 0.93: * QG ARG 74 + HA ARG 74 OK 84 100 - 84 - 3.4=80, 2.1/2653=8...(6) QG ARG 74 + HA ARG 374 OK 54 100 - 55 - 2654=9, 2664/3.0=6...(25) HG12 ILE 100 - HA ARG 374 lone 7 98 - 7 - 4.6/2671=1 HG12 ILE 100 - HA ARG 74 lone 7 98 - 7 - 4.6/2671=1 HB3 LEU 122 - HA ARG 374 lone 4 89 - 5 - HB3 LEU 122 - HA ARG 74 lone 4 89 - 5 - QG ARG 66 - HA ARG 374 lone 3 100 - 3 - 4.0/2671=1 QG ARG 66 - HA ARG 74 lone 3 100 - 3 - 4.0/2671=1 QB ALA 95 - HA ARG 74 lone 2 68 - 2 - QB ALA 95 - HA ARG 374 lone 2 68 - 2 - HG LEU 45 - HA ARG 374 lone 1 60 - 2 - HG LEU 45 - HA ARG 74 lone 1 60 - 1 - QB ALA 43 - HA ARG 374 lone 1 76 - 1 - QB ALA 43 - HA ARG 74 lone 1 76 - 1 - ?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 63 100 - 64 - 2.5/2659=10, 1.8/1270=10...(24) HG3 PRO 112 - QD ARG 374 OK 13 73 - 18 - 2.3/1270=2, 2.3/2653=2...(7) HG3 PRO 112 - QD ARG 74 OK 13 73 - 17 - 2.3/1270=2, 2.3/2653=2...(7) HB3 GLU 41 - QD ARG 374 lone 7 100 - 7 - 3.0/2658=1 HB3 GLU 41 - QD ARG 74 lone 6 100 - 6 - 3.0/2658=1 HB ILE 100 - QD ARG 374 lone 6 89 - 7 - 429/2.1=1 HG LEU 87 - QD ARG 374 lone 6 97 - 6 - 5.3/2668=2, 3.0/2658=2 HB3 ARG 124 - QD ARG 374 lone 6 100 - 6 - HB ILE 100 - QD ARG 74 lone 6 89 - 7 - 429/2.1=1 HG LEU 87 - QD ARG 74 lone 6 97 - 6 - 5.3/2668=2, 3.0/2658=2 HB3 ARG 124 - QD ARG 74 lone 6 100 - 6 - HG LEU 84 - QD ARG 374 lone 3 81 - 4 - 2.1/8315=1 HG LEU 84 - QD ARG 74 lone 3 81 - 3 - 2.1/8315=1 QB ARG 48 - QD ARG 374 lone 3 92 - 3 - QB ARG 48 - QD ARG 74 lone 3 92 - 3 - QE MET 83 - QD ARG 374 lone 2 73 - 2 - QE MET 83 - QD ARG 74 lone 2 73 - 2 - HG LEU 86 - QD ARG 374 lone 2 99 - 2 - HG LEU 86 - QD ARG 74 lone 1 99 - 1 - HG2 ARG 78 - QD ARG 374 lone 1 60 - 1 - HG2 ARG 78 - QD ARG 74 lone 1 60 - 1 - HB3 GLU 53 - QD ARG 374 lone 1 99 - 1 - HB3 GLU 53 - QD ARG 74 lone 1 99 - 1 - HG2 ARG 123 - QD ARG 374 lone 0 73 - 1 - HG2 ARG 123 - QD ARG 74 lone 0 73 - 1 - Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 2 out of 28 assignments used, quality = 0.96: * HB2 ARG 74 + QD ARG 74 OK 91 100 - 91 - 3.2=89, 3.0/2653=6...(5) HB2 ARG 74 + QD ARG 374 OK 57 100 - 57 - 2.5/2659=9, 2664/2.1=8...(24) HB3 PRO 112 - QD ARG 374 OK 15 95 - 16 - 2661/2.1=2, 3.0/2653=2...(5) HB3 PRO 112 - QD ARG 74 OK 14 95 - 15 - 2661/2.1=2, 3.0/2653=2...(5) HG LEU 122 - QD ARG 374 lone 4 95 - 5 - HG LEU 122 - QD ARG 74 lone 4 95 - 4 - HB2 ARG 124 - QD ARG 374 lone 4 73 - 5 - HB2 ARG 124 - QD ARG 74 lone 4 73 - 5 - QB ARG 46 - QD ARG 374 lone 4 100 - 4 - 3.4/2668=2 QB ARG 46 - QD ARG 74 lone 3 100 - 3 - 3.4/2668=2 HB2 LEU 93 - QD ARG 374 lone 2 98 - 2 - HB2 LEU 93 - QD ARG 74 lone 2 98 - 2 - HB3 GLU 113 - QD ARG 374 lone 1 100 - 1 - HB3 GLU 125 - QD ARG 374 lone 1 93 - 2 - HB3 GLU 113 - QD ARG 74 lone 1 100 - 1 - HB3 GLU 125 - QD ARG 74 lone 1 93 - 2 - HB3 GLU 81 - QD ARG 374 lone 1 87 - 1 - HB3 GLU 81 - QD ARG 74 lone 1 87 - 1 - HB2 LEU 65 - QD ARG 374 lone 1 71 - 1 - HB2 LEU 65 - QD ARG 74 lone 1 71 - 1 - HG LEU 118 - QD ARG 374 lone 1 95 - 1 - HG LEU 118 - QD ARG 74 lone 1 95 - 1 - HB3 ARG 103 - QD ARG 374 lone 1 100 - 1 - HB3 ARG 103 - QD ARG 74 lone 1 100 - 1 - QB ALA 61 - QD ARG 374 lone 1 63 - 1 - QB ALA 61 - QD ARG 74 lone 1 63 - 1 - HB3 GLN 101 - QD ARG 374 lone 0 60 - 1 - HB3 GLN 101 - QD ARG 74 lone 0 60 - 1 - Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 2 out of 18 assignments used, quality = 0.92: * HD3 ARG 108 + HA ARG 108 OK 77 100 - 77 - 5.2=50, 3641/3.0=17...(10) HD3 ARG 108 + HA ARG 408 OK 66 100 - 67 - 3636=12, 1.8/3635=12...(17) HD3 ARG 70 - HA ARG 108 OK 21 85 - 24 - 3630/3.3=4, 3641/3.0=3...(9) HD3 ARG 70 - HA ARG 408 OK 21 85 - 24 - 3630/3.4=4, 3641/3.0=3...(9) HD3 ARG 108 - HA GLN 107 OK 10 61 - 17 - 3636/4.8=6, 3636=3...(6) HD3 ARG 108 - HA GLN 407 poor 9 61 - 14 - 3636=3, 2.5/3633=3...(6) HD3 ARG 108 - HA ALA 361 lone 4 75 - 5 - HD3 ARG 108 - HA ALA 61 lone 4 75 - 5 - HD3 ARG 70 - HA GLN 107 lone 2 45 - 5 - ~530=3 HD3 ARG 70 - HA GLN 407 lone 2 45 - 5 - ~530=3 HA CYS 69 - HA ARG 108 lone 2 60 - 3 - 3.0/3665=1 HA CYS 69 - HA ARG 408 lone 2 60 - 3 - 3.0/3665=1 HA CYS 69 - HA ALA 361 lone 1 38 - 4 - ~1671=1, 3.0/3665=1 HA CYS 69 - HA ALA 61 lone 1 38 - 3 - ~1671=1 HD3 ARG 70 - HA ALA 361 lone 1 57 - 2 - HD3 ARG 70 - HA ALA 61 lone 1 57 - 2 - HA CYS 69 - HA GLN 107 lone 0 30 - 1 - HA CYS 69 - HA GLN 407 lone 0 30 - 1 - Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 2 out of 30 assignments used, quality = 0.97: * HD2 ARG 108 + HA ARG 108 OK 88 100 - 88 - 5.2=68, 3642/3.0=21...(11) HD2 ARG 108 + HA ARG 408 OK 73 100 - 74 - 3635=14, 1.8/1273=13...(17) HB2 PHE 50 - HA ALA 361 OK 18 67 - 27 - 4.4/71=10, ~277=7...(5) HB2 PHE 50 - HA ALA 61 OK 18 67 - 27 - 4.4/71=10, ~277=7...(5) HB2 PHE 47 - HA ARG 408 OK 17 100 - 17 - 4.2/147=7, 4.4/92=4...(5) HB2 PHE 47 - HA ARG 108 OK 17 100 - 17 - 4.2/147=7, 4.4/92=4...(5) HD2 ARG 108 - HA GLN 107 OK 13 61 - 21 - 3635/4.8=8, 3635=3...(6) HD2 ARG 108 - HA GLN 407 OK 10 61 - 17 - 2.5/3633=3, 3635=3...(6) HB2 PHE 50 - HA ARG 108 lone 8 96 - 8 - 4.4/3663=3, 2026/2.9=1 HB2 PHE 50 - HA ARG 408 lone 7 96 - 7 - 4.4/3663=2, 2026/2.9=1 HD2 ARG 108 - HA ALA 361 lone 5 75 - 7 - 3635=1 HD2 ARG 108 - HA ALA 61 lone 5 75 - 6 - 3635=1 HB2 PHE 47 - HA ALA 61 lone 3 75 - 5 - 4.4/92=3 HB2 PHE 47 - HA ALA 361 lone 3 75 - 5 - 4.4/92=3 HB2 PHE 50 - HA GLN 107 lone 3 54 - 6 - 4.4/71=2, ~275=1, 2026/3.6=1 HB2 PHE 50 - HA GLN 407 lone 3 54 - 5 - 4.4/71=2 HB2 PHE 47 - HA GLN 107 lone 3 61 - 4 - 4.2/147=2, 4.4/92=1 HB2 PHE 47 - HA GLN 407 lone 3 61 - 4 - 4.2/147=2, 4.4/92=1 QD ARG 103 - HA ARG 408 lone 2 65 - 3 - QD ARG 103 - HA ARG 108 lone 2 65 - 3 - QD ARG 46 - HA ARG 408 lone 2 89 - 2 - QD ARG 46 - HA ARG 108 lone 2 89 - 2 - QD ARG 103 - HA ALA 361 lone 1 42 - 1 - QD ARG 103 - HA ALA 61 lone 1 42 - 1 - QD ARG 46 - HA ALA 361 lone 0 60 - 1 - QD ARG 46 - HA ALA 61 lone 0 60 - 1 - QD ARG 103 - HA GLN 107 lone 0 33 - 1 - QD ARG 103 - HA GLN 407 lone 0 33 - 1 - QD ARG 46 - HA GLN 407 lone 0 48 - 1 - QD ARG 46 - HA GLN 107 lone 0 48 - 1 - 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 59 100 - 59 - 1286/3.4=9, 3647=9...(20) HB2 ARG 78 - HA ARG 408 OK 20 99 - 20 - 1286/3.4=3, 1.8/1277=2...(10) HB2 ARG 78 - HA ARG 108 OK 20 99 - 20 - 1286/3.3=3, 1.8/1277=2...(9) HB3 ARG 108 - HA GLN 407 OK 11 61 - 19 - 3647=3, 2.5/3633=3...(9) HB3 ARG 108 - HA GLN 107 OK 10 61 - 17 - ~468=3, 3647=2...(8) HB2 ARG 78 - HA ALA 361 poor 9 72 - 12 - 2828/3.0=5, ~1605=2...(4) HB2 ARG 78 - HA ALA 61 poor 9 72 - 12 - 2828/3.0=4, ~1605=2...(4) HB3 LEU 87 - HA ALA 361 poor 6 55 - 11 - ~1606=3, ~3101=3...(5) HB3 LEU 87 - HA ARG 408 lone 6 83 - 7 - ~1246=3, ~3129=2 HB3 LEU 87 - HA ARG 108 lone 6 83 - 7 - ~1246=3, ~3129=2 HB3 LEU 87 - HA ALA 61 lone 5 55 - 10 - ~1606=3, ~3101=2...(5) HB3 ARG 108 - HA ALA 361 lone 4 75 - 6 - HB3 ARG 108 - HA ALA 61 lone 4 75 - 6 - QB GLN 91 - HA ALA 361 lone 2 46 - 4 - ~1604=1 QB GLN 91 - HA ALA 61 lone 2 46 - 3 - QB GLN 91 - HA ARG 408 lone 1 71 - 2 - HB2 ARG 78 - HA GLN 407 lone 1 58 - 2 - 2826/3.6=1 HB2 ARG 78 - HA GLN 107 lone 1 58 - 2 - 2826/3.6=1 QB GLN 91 - HA ARG 108 lone 1 71 - 2 - HG LEU 89 - HA GLN 407 lone 1 41 - 3 - ~3199=1 HG LEU 89 - HA GLN 107 lone 1 41 - 3 - ~3199=1 HG LEU 89 - HA ALA 61 lone 1 51 - 2 - HG LEU 89 - HA ALA 361 lone 1 51 - 2 - HG LEU 89 - HA ARG 108 lone 1 78 - 1 - HG LEU 89 - HA ARG 408 lone 1 78 - 1 - HB3 LEU 87 - HA GLN 407 lone 1 44 - 1 - HB3 LEU 87 - HA GLN 107 lone 1 44 - 1 - QB GLN 91 - HA GLN 407 lone 0 36 - 1 - QB GLN 91 - HA GLN 107 lone 0 36 - 1 - ?HB3 LEU 73 - HA ARG 108 lone 0 33 - 0 - ?HB3 LEU 73 - HA ARG 408 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 54 100 - 55 - 2.5/3633=8, 1.8/1275=7...(22) HG3 PRO 109 - HA ARG 408 OK 26 92 - 29 - 3683/3.8=7, 3684/3.8=7...(8) HB2 LEU 62 - HA ALA 361 OK 23 69 - 33 - 883/3.6=6, ~1596=6...(12) HB2 LEU 62 - HA ALA 61 OK 23 69 - 33 - 883/3.6=7, ~1596=6...(11) HG2 ARG 78 - HA ARG 408 OK 21 100 - 21 - 2816/3.0=2, 2815/3.4=2...(6) HG2 ARG 78 - HA ARG 108 OK 21 100 - 21 - 2816/3.0=2, 2815/3.3=2...(6) HG2 ARG 70 - HA ARG 108 OK 20 85 - 23 - 3.0/1273=2, 1.8/1277=2...(7) HG2 ARG 70 - HA ARG 408 OK 20 85 - 23 - 3.0/1273=2, 1.8/1277=2...(7) HG3 PRO 109 - HA ARG 108 OK 17 92 - 19 - ~501=7, ~3706=5, ~3668=2...(5) QE MET 83 - HA ARG 108 OK 15 97 - 15 - 1640/3.8=3, 1645/3.3=3 QE MET 83 - HA ARG 408 OK 14 97 - 15 - 1640/3.8=3, 1645/3.4=3...(4) QB ARG 48 - HA ARG 408 OK 13 85 - 16 - 3.2/147=6, ~3658=1...(4) QB ARG 48 - HA ARG 108 OK 13 85 - 15 - 3.2/147=5, 1993/2.9=1...(4) QB LEU 84 - HA ARG 408 OK 12 99 - 12 - 2.3/8317=7 QB LEU 84 - HA ARG 108 OK 12 99 - 12 - 2.3/8317=7 HB2 ARG 108 - HA GLN 407 OK 11 61 - 18 - 1.8/3647=2, 2.5/3633=2...(10) HG3 PRO 109 - HA GLN 107 OK 11 51 - 21 - ~529=5, ~3616=5, ~3707=2...(7) HG3 PRO 109 - HA GLN 407 OK 10 51 - 21 - ~529=5, ~3616=5, ~3707=2...(7) HB2 ARG 108 - HA GLN 107 poor 9 61 - 15 - ~468=3, 1.8/3647=2...(8) HB2 LEU 86 - HA ARG 108 lone 7 100 - 7 - HB2 LEU 86 - HA ARG 408 lone 7 100 - 7 - HG2 ARG 78 - HA ALA 361 lone 5 74 - 7 - ~2828=2, ~2832=2 HG2 ARG 78 - HA ALA 61 lone 5 74 - 7 - ~2828=2, ~2832=2 HG3 ARG 123 - HA ARG 408 lone 5 97 - 5 - HG3 ARG 123 - HA ARG 108 lone 5 97 - 5 - HG3 ARG 123 - HA ALA 361 lone 5 69 - 7 - 4033=1 QB LEU 84 - HA ALA 361 lone 5 71 - 6 - 2.3/8317=3, ~1598=1, 883/3.6=1 HG3 ARG 123 - HA ALA 61 lone 5 69 - 7 - QB LEU 84 - HA ALA 61 lone 4 71 - 6 - 2.3/8317=3, 883/3.6=1, ~1598=1 HB2 ARG 108 - HA ALA 361 lone 4 75 - 5 - HB2 ARG 108 - HA ALA 61 lone 4 75 - 5 - HB2 LEU 62 - HA ARG 108 lone 3 97 - 4 - HB2 LEU 62 - HA ARG 408 lone 3 97 - 4 - QD LYS 80 - HA ALA 361 lone 3 51 - 6 - ~8143=4 HB2 LEU 45 - HA ALA 361 lone 3 71 - 4 - 883/3.6=3 HB2 LEU 45 - HA ALA 61 lone 3 71 - 4 - 883/3.6=3 QD LYS 80 - HA ALA 61 lone 3 51 - 6 - ~8143=3 QD LYS 80 - HA ARG 408 lone 2 78 - 3 - QD LYS 80 - HA ARG 108 lone 2 78 - 3 - HG2 ARG 70 - HA GLN 107 lone 2 45 - 5 - ~530=2 HB2 LEU 45 - HA ARG 408 lone 2 99 - 2 - HG3 ARG 103 - HA ARG 108 lone 2 83 - 2 - HB2 LEU 45 - HA ARG 108 lone 2 99 - 2 - HG3 ARG 103 - HA ARG 408 lone 2 83 - 2 - HG2 ARG 70 - HA GLN 407 lone 2 45 - 4 - ~530=2 HB3 GLU 53 - HA ALA 61 lone 2 42 - 4 - ~1607=2, ~8142=1 QB ARG 48 - HA GLN 107 lone 2 45 - 4 - 3.2/147=2, 1993/3.6=1 QB ARG 48 - HA GLN 407 lone 2 45 - 4 - 3.2/147=2, 1993/3.6=1 HB3 GLU 53 - HA ALA 361 lone 2 42 - 4 - ~1607=2, ~8142=1 HG3 ARG 123 - HA GLN 107 lone 2 55 - 3 - QE MET 83 - HA ALA 361 lone 2 70 - 2 - QE MET 83 - HA ALA 61 lone 2 70 - 2 - HG3 ARG 123 - HA GLN 407 lone 2 55 - 3 - QB LEU 84 - HA GLN 107 lone 1 58 - 3 - 2.3/8317=1 QB LEU 84 - HA GLN 407 lone 1 58 - 2 - 2.3/8317=1 QE MET 83 - HA GLN 407 lone 1 56 - 2 - QE MET 83 - HA GLN 107 lone 1 56 - 2 - HG2 ARG 78 - HA GLN 107 lone 1 60 - 2 - 2829/3.6=1 HG2 ARG 78 - HA GLN 407 lone 1 60 - 2 - 2829/3.6=1 HB2 LEU 86 - HA GLN 107 lone 1 61 - 2 - HB2 LEU 86 - HA GLN 407 lone 1 61 - 2 - HG3 PRO 109 - HA ALA 361 lone 1 63 - 2 - HB2 LEU 86 - HA ALA 361 lone 1 75 - 1 - HB2 LEU 86 - HA ALA 61 lone 1 75 - 1 - HG3 PRO 109 - HA ALA 61 lone 1 63 - 2 - HG2 ARG 70 - HA ALA 361 lone 1 57 - 2 - HG2 ARG 70 - HA ALA 61 lone 1 57 - 2 - HB2 LEU 45 - HA GLN 407 lone 1 58 - 1 - HB2 LEU 45 - HA GLN 107 lone 1 58 - 1 - QB ARG 48 - HA ALA 361 lone 1 57 - 1 - QB ARG 48 - HA ALA 61 lone 1 57 - 1 - HG3 ARG 103 - HA ALA 361 lone 1 55 - 1 - HG3 ARG 103 - HA ALA 61 lone 1 55 - 1 - HB3 GLU 53 - HA ARG 108 lone 1 65 - 1 - HB3 GLU 53 - HA ARG 408 lone 1 65 - 1 - HG3 ARG 103 - HA GLN 107 lone 1 44 - 1 - HG3 ARG 103 - HA GLN 407 lone 1 44 - 1 - HB2 LEU 62 - HA GLN 107 lone 0 55 - 1 - HB2 LEU 62 - HA GLN 407 lone 0 55 - 1 - QD LYS 80 - HA GLN 107 lone 0 41 - 1 - QD LYS 80 - HA GLN 407 lone 0 41 - 1 - HB3 GLU 53 - HA GLN 107 lone 0 33 - 0 - HB3 GLU 53 - HA GLN 407 lone 0 33 - 0 - ?HB3 LEU 73 - HA ARG 108 lone 0 27 - 0 - ?HB3 LEU 73 - HA ARG 408 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 - 3.3=100 QG ARG 108 + HA ARG 408 OK 65 100 - 65 - 3633=10, 1286/3.0=8...(27) HG3 ARG 70 - HA ARG 108 OK 20 100 - 20 - 2589/3.8=2, 3.0/1273=2...(5) HG3 ARG 70 - HA ARG 408 OK 20 100 - 20 - 2589/3.8=2, 3.0/1273=2...(5) HB3 ARG 78 - HA ARG 408 OK 18 100 - 18 - 2782/3.0=2, 1.8/1275=2...(6) HB3 ARG 78 - HA ARG 108 OK 18 100 - 18 - 2782/3.0=2, 1.8/1275=2...(6) QG ARG 108 - HA GLN 407 OK 11 61 - 19 - 3633=3, 3649/3.6=3...(8) QG ARG 108 - HA GLN 107 poor 9 61 - 15 - ~468=2, 3633=2...(7) HB3 ARG 78 - HA ALA 361 lone 7 75 - 9 - ~2828=3, ~1605=2, ~872=2 HB3 ARG 78 - HA ALA 61 lone 7 75 - 9 - ~2828=3, ~1605=2, ~872=2 QB ALA 63 - HA ALA 361 lone 5 53 - 9 - ~178=4, 1697/3.6=2, 3.5/3664=1 QB ALA 63 - HA ALA 61 lone 4 53 - 8 - ~178=3, 1697/3.6=2, 3.5/3664=1 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 361 lone 3 62 - 5 - ~1746=1, ~3322=1, ~909=1 HB2 LEU 96 - HA ALA 61 lone 3 62 - 5 - ~1746=1, ~3322=1 HB2 LEU 96 - HA GLN 107 lone 3 49 - 6 - ~3619=3 HB2 LEU 96 - HA GLN 407 lone 3 49 - 6 - ~3619=3 HB2 ARG 44 - HA ALA 361 lone 3 44 - 6 - ~1597=2, ~1595=1, ~1602=1 HB2 ARG 44 - HA ALA 61 lone 2 44 - 6 - ~1597=2, ~1595=1, ~1602=1 HG3 ARG 70 - HA GLN 107 lone 2 61 - 4 - ~530=1 HG3 ARG 70 - HA GLN 407 lone 2 61 - 4 - ~530=1 HB3 LEU 68 - HA ALA 361 lone 2 66 - 3 - HB3 LEU 68 - HA ARG 108 lone 2 95 - 2 - HB3 LEU 68 - HA ARG 408 lone 2 95 - 2 - HB3 LEU 68 - HA ALA 61 lone 2 66 - 3 - HB2 LEU 96 - HA ARG 408 lone 2 90 - 2 - HB2 LEU 96 - HA ARG 108 lone 2 90 - 2 - HB2 ARG 44 - HA ARG 408 lone 1 68 - 2 - 5.1/3665=1 HB2 ARG 44 - HA ARG 108 lone 1 68 - 2 - 5.1/3665=1 QB ALA 63 - HA ARG 108 lone 1 81 - 2 - QB ALA 63 - HA ARG 408 lone 1 81 - 2 - HB3 ARG 78 - HA GLN 407 lone 1 61 - 2 - 2824/3.6=1 HB3 ARG 78 - HA GLN 107 lone 1 61 - 2 - 2824/3.6=1 HG3 ARG 70 - HA ALA 361 lone 1 75 - 2 - HG3 ARG 70 - HA ALA 61 lone 1 75 - 2 - QB ALA 117 - HA ALA 361 lone 1 73 - 1 - QB ALA 117 - HA ALA 61 lone 1 73 - 1 - QB ALA 117 - HA ARG 108 lone 1 99 - 1 - QB ALA 117 - HA ARG 408 lone 1 99 - 1 - QB ALA 63 - HA GLN 107 lone 0 42 - 1 - QB ALA 63 - HA GLN 407 lone 0 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 - ?HB3 LEU 73 - HA ARG 108 lone 0 59 - 0 - ?HB3 LEU 73 - HA ARG 408 lone 0 59 - 0 - HB2 ARG 44 - HA GLN 107 lone 0 34 - 0 - HB2 ARG 44 - HA GLN 407 lone 0 34 - 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 59 100 - 59 - 1.8/1286=10, 3644/2.5=7...(23) HG2 ARG 78 - QG ARG 408 OK 21 100 - 21 - 2815=3, 2.9/1286=2...(7) HG2 ARG 78 - QG ARG 108 OK 21 100 - 21 - 2815=3, 2.9/1286=2...(7) HG2 ARG 70 - QG ARG 408 OK 19 85 - 22 - 2575=3, 3.0/3630=3...(9) HG2 ARG 70 - QG ARG 108 OK 19 85 - 22 - 2575=3, 3.0/3630=3...(9) QE MET 83 - QG ARG 408 OK 13 97 - 14 - 1645=4, 1640/4.5=2...(4) QE MET 83 - QG ARG 108 OK 13 97 - 13 - 1645=4, 1640/4.4=2...(4) HG3 PRO 109 - QG ARG 408 OK 12 92 - 13 - 3683/4.5=5, 3684/4.5=4 QB ARG 48 - QG ARG 408 OK 11 85 - 13 - 3.2/3650=3, ~147=2...(5) QB ARG 48 - QG ARG 108 OK 11 85 - 13 - 3.2/3650=3, ~147=2...(5) QB LEU 84 - QG ARG 408 lone 7 99 - 7 - ~8317=2 QB LEU 84 - QG ARG 108 lone 7 99 - 7 - ~8317=2 HG3 PRO 109 - QG ARG 108 lone 5 92 - 6 - ~3668=1, ~3669=1 HB2 LEU 86 - QG ARG 408 lone 5 100 - 5 - HB2 LEU 86 - QG ARG 108 lone 5 100 - 5 - HG3 ARG 123 - QG ARG 408 lone 3 97 - 3 - HG3 ARG 123 - QG ARG 108 lone 3 97 - 3 - QD LYS 80 - QG ARG 408 lone 2 78 - 3 - QD LYS 80 - QG ARG 108 lone 2 78 - 3 - HB2 LEU 62 - QG ARG 108 lone 2 97 - 2 - HB2 LEU 62 - QG ARG 408 lone 2 97 - 2 - HG3 ARG 103 - QG ARG 408 lone 2 83 - 2 - HG3 ARG 103 - QG ARG 108 lone 2 83 - 2 - HB2 LEU 45 - QG ARG 408 lone 1 99 - 1 - HB2 LEU 45 - QG ARG 108 lone 1 99 - 1 - 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 408 lone 0 27 - 0 - ?HB3 LEU 73 - QG ARG 108 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 56 100 - 56 - 3642/2.5=7, 3641/2.5=7...(23) HB2 ARG 78 - QG ARG 408 OK 18 99 - 19 - 2820=2, 4.1/1026=2...(8) HB2 ARG 78 - QG ARG 108 OK 18 99 - 18 - 2820=2, 4.1/1026=2...(8) HB3 LEU 87 - QG ARG 408 lone 2 83 - 2 - ~3129=1 HB3 LEU 87 - QG ARG 108 lone 2 83 - 2 - ~3129=1 QB GLN 91 - QG ARG 408 lone 1 71 - 2 - QB GLN 91 - QG ARG 108 lone 1 71 - 1 - HG LEU 89 - QG ARG 108 lone 0 78 - 0 - HG LEU 89 - QG ARG 408 lone 0 78 - 0 - ?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 = 0.99: * HA ARG 66 + HD3 ARG 66 OK 94 100 - 94 - 5.5=86, 3.0/2439=15...(10) HA ARG 66 + HD3 ARG 366 OK 91 100 - 91 - 3.0/2439=16, 2.5/2428=15...(21) HA LYS 80 - HD3 ARG 366 OK 31 97 - 32 - 285/1.8=4, 282/3.2=4...(14) HA LYS 80 - HD3 ARG 66 OK 31 97 - 32 - 285/1.8=4, 282/3.2=4...(14) HA LYS 80 - HD2 ARG 378 OK 16 66 - 24 - 3.6/1044=3, 729/3.0=3...(13) HA LYS 80 - HD2 ARG 78 OK 15 66 - 22 - 3.6/1044=3, 729/3.0=2...(12) HA GLU 113 - HD3 ARG 366 OK 13 100 - 13 - 3825/6.2=3, 185/3.2=2...(5) HA GLU 113 - HD3 ARG 66 OK 13 100 - 13 - 3825/6.2=3, 185/3.2=2...(5) HA LEU 62 - HD3 ARG 366 OK 12 85 - 15 - 4.0/8212=5, 2293/6.2=3...(5) HD3 PRO 58 - HD3 ARG 366 OK 12 92 - 13 - 1.8/2421=3, ~2418=3...(6) HA LEU 62 - HD3 ARG 66 OK 12 85 - 14 - 4.0/8212=6, 2293/6.2=3...(5) HD3 PRO 58 - HD3 ARG 66 OK 12 92 - 13 - 1.8/2421=3, ~2418=3...(6) HD3 PRO 112 - HD3 ARG 366 lone 6 99 - 6 - HD2 PRO 97 - HD3 ARG 366 lone 6 87 - 7 - 3375/2.5=2, 185/3.2=1 HD3 PRO 112 - HD3 ARG 66 lone 6 99 - 6 - HD2 PRO 97 - HD3 ARG 66 lone 6 87 - 7 - 3375/2.5=2 HA3 GLY 94 - HD3 ARG 366 lone 5 96 - 6 - ~437=1 HA3 GLY 94 - HD3 ARG 66 lone 5 96 - 5 - ~437=1 HA VAL 104 - HD3 ARG 366 lone 3 100 - 3 - HA ARG 66 - HD2 ARG 378 lone 3 71 - 5 - HA ARG 66 - HD2 ARG 78 lone 3 71 - 5 - HA VAL 104 - HD3 ARG 66 lone 3 100 - 3 - 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 HA VAL 104 - HD2 ARG 378 lone 2 70 - 3 - HA VAL 104 - HD2 ARG 78 lone 2 70 - 3 - HD3 PRO 58 - HD2 ARG 378 lone 2 60 - 4 - ~2792=1 HD3 PRO 58 - HD2 ARG 78 lone 2 60 - 3 - HA GLU 113 - HD2 ARG 78 lone 1 71 - 2 - HA GLU 113 - HD2 ARG 378 lone 1 71 - 2 - HA LEU 62 - HD2 ARG 378 lone 1 53 - 3 - HA LEU 62 - HD2 ARG 78 lone 1 53 - 3 - HA2 GLY 110 - HD3 ARG 366 lone 1 85 - 1 - HA2 GLY 110 - HD3 ARG 66 lone 1 85 - 1 - HD2 PRO 126 - HD3 ARG 366 lone 1 78 - 1 - HD2 PRO 126 - HD3 ARG 66 lone 1 78 - 1 - HA3 GLY 94 - HD2 ARG 378 lone 1 63 - 2 - HA3 GLY 94 - HD2 ARG 78 lone 1 63 - 2 - HD3 PRO 112 - HD2 ARG 378 lone 1 69 - 1 - HD3 PRO 112 - HD2 ARG 78 lone 1 69 - 1 - HA2 GLY 110 - HD2 ARG 378 lone 1 53 - 1 - HA2 GLY 110 - HD2 ARG 78 lone 1 53 - 1 - HD2 PRO 126 - HD2 ARG 378 lone 0 48 - 1 - HD2 PRO 126 - HD2 ARG 78 lone 0 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 96 100 - 96 - 5.5=90, 3.0/2441=14...(12) HA ARG 66 + HD2 ARG 366 OK 91 100 - 91 - 2.5/188=15, 3.0/2441=14...(22) HA LYS 80 - HD2 ARG 366 OK 39 97 - 40 - 285=5, 282/3.2=4...(16) HA LYS 80 - HD2 ARG 66 OK 38 97 - 39 - 285=5, 282/3.2=4...(16) HA LYS 80 - HD2 ARG 378 OK 21 63 - 33 - 285=4, 3.0/2857=3...(16) HA LYS 80 - HD2 ARG 78 OK 20 63 - 31 - 285=3, 3.0/2857=3...(16) HA GLU 113 - HD2 ARG 66 OK 16 100 - 16 - 3825/6.2=3, 185/3.2=2...(5) HA GLU 113 - HD2 ARG 366 OK 16 100 - 16 - 3825/6.2=3, 185/3.2=2...(5) HA LEU 62 - HD2 ARG 66 OK 16 85 - 19 - 4.0/2277=4, 4.0/2268=4...(6) HA LEU 62 - HD2 ARG 366 OK 15 85 - 18 - 4.0/2277=4, 4.0/2268=4...(6) HD3 PRO 58 - HD2 ARG 366 OK 14 92 - 15 - 1.8/2422=3, ~2418=3...(6) HD3 PRO 58 - HD2 ARG 66 OK 14 92 - 15 - 1.8/2422=3, ~2418=3...(6) HD3 PRO 112 - HD2 ARG 66 lone 8 99 - 8 - 2417/2.5=1, 185/3.2=1 HD3 PRO 112 - HD2 ARG 366 lone 8 99 - 8 - HA3 GLY 94 - HD2 ARG 366 lone 7 96 - 7 - 2.9/437=2 HA3 GLY 94 - HD2 ARG 66 lone 7 96 - 7 - 2.9/437=2 HD2 PRO 97 - HD2 ARG 366 lone 7 87 - 8 - 3375/2.5=2, 185/3.2=1 HD2 PRO 97 - HD2 ARG 66 lone 7 87 - 8 - 3375/2.5=2, 185/3.2=1 HA VAL 104 - HD2 ARG 366 lone 4 100 - 4 - HA VAL 104 - HD2 ARG 66 lone 4 100 - 4 - HD2 PRO 97 - HD2 ARG 378 lone 3 53 - 6 - ~3382=3 HD2 PRO 97 - HD2 ARG 78 lone 3 53 - 6 - ~3382=3 HA ARG 66 - HD2 ARG 378 lone 3 68 - 4 - HA ARG 66 - HD2 ARG 78 lone 3 68 - 4 - HA VAL 104 - HD2 ARG 378 lone 2 68 - 3 - HA VAL 104 - HD2 ARG 78 lone 2 68 - 3 - HD3 PRO 58 - HD2 ARG 378 lone 2 57 - 4 - ~2792=1 HD3 PRO 58 - HD2 ARG 78 lone 2 57 - 3 - HA LEU 62 - HD2 ARG 78 lone 2 51 - 3 - HA LEU 62 - HD2 ARG 378 lone 2 51 - 3 - HA GLU 113 - HD2 ARG 78 lone 1 68 - 2 - HA GLU 113 - HD2 ARG 378 lone 1 68 - 2 - HA2 GLY 110 - HD2 ARG 366 lone 1 85 - 2 - HA2 GLY 110 - HD2 ARG 66 lone 1 85 - 2 - HD2 PRO 126 - HD2 ARG 366 lone 1 78 - 2 - HD2 PRO 126 - HD2 ARG 66 lone 1 78 - 2 - HA3 GLY 94 - HD2 ARG 378 lone 1 61 - 2 - HA3 GLY 94 - HD2 ARG 78 lone 1 61 - 2 - HD3 PRO 112 - HD2 ARG 378 lone 1 66 - 1 - HD3 PRO 112 - HD2 ARG 78 lone 1 66 - 1 - HA2 GLY 110 - HD2 ARG 378 lone 1 51 - 1 - HA2 GLY 110 - HD2 ARG 78 lone 1 51 - 1 - HD2 PRO 126 - HD2 ARG 378 lone 0 46 - 1 - HD2 PRO 126 - HD2 ARG 78 lone 0 46 - 1 - Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.03 A): 2 out of 16 assignments used, quality = 0.99: * HD3 ARG 66 + HA ARG 66 OK 90 100 - 90 - 5.5=78, 2439/3.0=15...(11) HD3 ARG 66 + HA ARG 366 OK 90 100 - 90 - 2439/3.0=15, 2428/2.5=15...(21) HB3 PHE 47 - HA ARG 366 OK 25 100 - 26 - ~307=6, 2.4/103=4...(7) HB3 PHE 47 - HA ARG 66 OK 25 100 - 25 - ~307=6, 2.4/103=4...(6) HB3 PHE 92 - HA ARG 366 OK 17 95 - 18 - 1.8/184=3, 2428/2.5=2...(8) HB3 PHE 92 - HA ARG 66 OK 17 95 - 17 - 1.8/184=3, 2428/2.5=2...(8) HD3 ARG 66 - HA GLU 113 poor 7 58 - 11 - 3.2/185=2, 2.5/2417=2...(5) HD3 ARG 66 - HA GLU 413 poor 6 58 - 10 - 3.2/185=2, 2.5/2417=2...(5) HB3 PHE 92 - HA GLU 113 lone 3 50 - 6 - HB3 PHE 92 - HA GLU 413 lone 3 50 - 6 - HD2 ARG 78 - HA ARG 66 lone 3 71 - 4 - HD2 ARG 78 - HA ARG 366 lone 3 71 - 4 - 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 113 lone 1 34 - 2 - HD2 ARG 78 - HA GLU 413 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 62 100 - 63 - 1572=15, 735/3.0=11...(14) HG3 PRO 58 - HA GLU 341 lone 3 100 - 3 - HG3 PRO 58 - HA GLU 41 lone 3 100 - 3 - HG2 PRO 98 - HA GLU 341 lone 2 99 - 2 - HG2 PRO 98 - HA GLU 41 lone 2 99 - 2 - HB2 MET 83 - HA GLU 341 lone 2 68 - 3 - HB2 MET 83 - HA GLU 41 lone 2 68 - 3 - HG3 GLU 81 - HA GLU 41 lone 2 68 - 2 - HB VAL 77 - HA GLU 341 lone 2 100 - 2 - HB VAL 77 - HA GLU 41 lone 2 100 - 2 - HG3 GLU 81 - HA GLU 341 lone 2 68 - 2 - 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 = 0.98: * HG3 GLN 59 + HA GLN 59 OK 94 100 - 94 - 3.8=87, 1.8/129=18...(10) HG3 GLN 59 + HA GLN 359 OK 66 100 - 66 - 2203=13, 1.8/129=12...(18) HG2 GLU 113 - HA GLN 359 lone 9 90 - 10 - ~836=3, 3832/2196=1 HG2 GLU 113 - HA GLN 59 lone 9 90 - 10 - ~836=3, 3832/2196=1 QB GLU 90 - HA GLN 359 lone 5 78 - 6 - 3.4/2216=2 QB GLU 90 - HA GLN 59 lone 4 78 - 6 - 3.4/2216=2 QG GLN 107 - HA GLN 59 lone 4 97 - 4 - QG GLN 107 - HA GLN 359 lone 3 97 - 3 - QG GLN 82 - HA GLN 59 lone 3 100 - 3 - QG GLN 82 - HA GLN 359 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 46 lone 1 58 - 2 - HG3 GLN 59 - HA ARG 346 lone 1 58 - 2 - HG2 GLU 113 - HA ARG 46 lone 1 47 - 1 - HG2 GLU 113 - HA ARG 346 lone 1 47 - 1 - QG GLN 82 - HA ARG 346 lone 0 57 - 1 - QG GLN 82 - HA ARG 46 lone 0 57 - 1 - HG3 GLN 71 - HA ARG 346 lone 0 58 - 1 - HG3 GLN 71 - HA ARG 46 lone 0 58 - 1 - QG GLN 107 - HA ARG 346 lone 0 53 - 1 - QG GLN 107 - HA ARG 46 lone 0 53 - 1 - QB GLU 90 - HA ARG 346 lone 0 39 - 1 - QB GLU 90 - HA ARG 46 lone 0 39 - 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...(15) QB ARG 70 - HA GLU 67 poor 7 57 - 13 - 4.0/2481=3, 3.2/2593=2...(5) HB3 GLU 60 - HA GLU 367 lone 7 91 - 8 - 2228=1 HB3 GLU 60 - HA GLU 67 lone 7 91 - 7 - 2228=1 QB ARG 70 - HA GLU 367 poor 7 57 - 12 - 3.2/2593=2, 3.2/2591=2...(5) QB GLU 54 - HA GLU 360 lone 5 95 - 5 - 3.3/8132=2, 4.0/8132=1 QB GLU 54 - HA GLU 60 lone 5 95 - 5 - 3.3/8132=2, 4.0/8132=1 HG LEU 93 - HA GLU 60 lone 4 99 - 4 - QB ARG 70 - HA GLU 360 lone 4 68 - 6 - HG LEU 93 - HA GLU 360 lone 4 99 - 4 - QB ARG 70 - HA GLU 60 lone 4 68 - 6 - QB GLU 76 - HA GLU 360 lone 3 93 - 3 - 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 - HB3 PRO 98 - HA GLU 367 lone 2 78 - 2 - HB3 PRO 98 - HA GLU 67 lone 2 78 - 2 - QB GLU 54 - HA GLU 67 lone 2 82 - 2 - QB GLU 54 - HA GLU 367 lone 2 82 - 2 - HB2 GLU 81 - HA GLU 360 lone 1 98 - 1 - HB2 GLU 81 - HA GLU 60 lone 1 98 - 1 - QB GLU 76 - HA GLU 367 lone 1 81 - 2 - QB GLU 76 - HA GLU 67 lone 1 81 - 2 - HB2 ARG 103 - HA GLU 367 lone 1 87 - 1 - HB2 ARG 103 - HA GLU 67 lone 1 87 - 1 - HB2 PRO 109 - HA GLU 360 lone 1 93 - 1 - HB2 PRO 109 - HA GLU 60 lone 1 93 - 1 - QG PRO 75 - HA GLU 360 lone 1 87 - 1 - QG PRO 75 - HA GLU 60 lone 1 87 - 1 - QB GLN 82 - HA GLU 60 lone 1 99 - 1 - HB2 GLU 113 - HA GLU 60 lone 1 96 - 1 - QB GLN 82 - HA GLU 360 lone 1 99 - 1 - HB2 PRO 109 - HA GLU 67 lone 1 81 - 1 - HB2 PRO 109 - HA GLU 367 lone 1 81 - 1 - HB2 GLU 113 - HA GLU 360 lone 1 96 - 1 - HB2 GLU 113 - HA GLU 67 lone 1 84 - 1 - HB2 GLU 113 - HA GLU 367 lone 1 84 - 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 - QG PRO 75 - HA GLU 67 lone 1 74 - 1 - QG PRO 75 - HA GLU 367 lone 1 74 - 1 - HB3 PRO 97 - HA GLU 367 lone 1 47 - 1 - HB3 PRO 97 - HA GLU 67 lone 1 47 - 1 - HB2 ARG 103 - HA GLU 360 lone 1 98 - 1 - HB2 ARG 103 - HA GLU 60 lone 1 98 - 1 - HB3 PRO 97 - HA GLU 360 lone 1 57 - 1 - HB3 PRO 97 - HA GLU 60 lone 1 57 - 1 - HB2 GLU 81 - HA GLU 67 lone 0 87 - 0 - HB2 GLU 81 - HA GLU 367 lone 0 87 - 0 - QB GLN 82 - HA GLU 67 lone 0 89 - 0 - QB GLN 82 - HA GLU 367 lone 0 89 - 0 - HB3 PRO 126 - HA GLU 67 lone 0 64 - 0 - HB3 PRO 126 - HA GLU 367 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 74 100 - 74 - 4.2=51, 1.8/2227=12...(13) HG2 GLU 67 + HA GLU 67 OK 48 70 - 69 - 4.1=54, 1.8/1364=11...(7) HG3 GLU 60 + HA GLU 360 OK 35 100 - 36 - 2226=7, 1.8/2227=6...(13) HG2 GLU 67 + HA GLU 367 OK 26 70 - 38 - 2472/2.9=6, 1.8/1364=6...(13) HG3 GLU 60 - HA GLU 367 lone 7 91 - 7 - 2226=1, 1.8/2227=1 HG3 GLU 60 - HA GLU 67 lone 7 91 - 7 - 2226=1, 1.8/2227=1 HG2 GLU 67 - HA GLU 360 lone 6 83 - 7 - 1363=1, 1.8/1364=1 HG2 GLU 67 - HA GLU 60 lone 6 83 - 7 - 1363=1, 1.8/1364=1 HG2 GLN 101 - HA GLU 367 lone 2 70 - 3 - HG2 GLN 101 - HA GLU 67 lone 2 70 - 3 - HG2 GLN 101 - HA GLU 360 lone 1 83 - 1 - HG2 GLN 101 - HA GLU 60 lone 1 83 - 1 - HB2 LEU 87 - HA GLU 67 lone 1 54 - 2 - HB2 LEU 87 - HA GLU 367 lone 1 54 - 2 - QG GLU 99 - HA GLU 367 lone 1 78 - 1 - QG GLU 99 - HA GLU 67 lone 1 78 - 1 - 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 60 lone 0 65 - 0 - HB2 LEU 87 - HA GLU 360 lone 0 65 - 0 - 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 = 0.98: * HA GLN 64 + HG3 GLN 64 OK 92 100 - 92 - 3.6=80, 3.0/2334=13...(14) HA GLN 64 + HG3 GLN 364 OK 77 100 - 77 - 1339=18, 3.0/2334=10...(26) HA ALA 63 - HG3 GLN 364 OK 26 85 - 31 - 3.6/908=7, ~2321=5...(10) HA ALA 63 - HG3 GLN 64 OK 25 85 - 30 - 3.6/908=8, ~2321=5...(9) HD2 PRO 112 - HG3 GLN 364 lone 4 95 - 4 - HA ALA 102 - HG3 GLN 364 lone 4 96 - 4 - HA ALA 102 - HG3 GLN 64 lone 4 96 - 4 - HD2 PRO 112 - HG3 GLN 64 lone 4 95 - 4 - HA PHE 50 - HG3 GLN 364 lone 4 81 - 4 - HA PHE 50 - HG3 GLN 64 lone 3 81 - 4 - HA TYR 52 - HG3 GLN 364 lone 3 85 - 3 - HA TYR 52 - HG3 GLN 64 lone 3 85 - 3 - HD2 PRO 58 - HG3 GLN 364 lone 3 60 - 5 - 4.8/3628=2 HD2 PRO 58 - HG3 GLN 64 lone 3 60 - 5 - 4.8/3628=2 HA ARG 74 - HG3 GLN 364 lone 3 96 - 3 - HA ARG 74 - 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 = 1.00: * HA GLN 64 + HG2 GLN 64 OK 99 100 - 99 - 3.6=98, 1339/1.8=18...(18) HA GLN 64 + HG2 GLN 364 OK 81 100 - 81 - 1339/1.8=14, 159=14...(26) HA ALA 63 - HG2 GLN 364 OK 28 85 - 33 - 3.6/907=8, 2.1/2326=8...(9) HA ALA 63 - HG2 GLN 64 OK 27 85 - 32 - 3.6/907=9, 2.1/2326=8...(8) 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 - 5 - HA ALA 102 - HG2 GLN 64 lone 4 96 - 4 - HD2 PRO 112 - HG2 GLN 364 lone 4 95 - 4 - HD2 PRO 112 - HG2 GLN 64 lone 4 95 - 4 - HA TYR 52 - HG2 GLN 364 lone 4 85 - 5 - HA TYR 52 - HG2 GLN 64 lone 4 85 - 5 - HA ARG 74 - HG2 GLN 364 lone 3 96 - 4 - HA ARG 74 - HG2 GLN 64 lone 3 96 - 3 - HD2 PRO 58 - HG2 GLN 364 lone 2 60 - 4 - HD2 PRO 58 - HG2 GLN 64 lone 2 60 - 4 - 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 = 0.98: * HG3 GLN 64 + HA GLN 64 OK 91 100 - 91 - 3.6=78, 2334/3.0=13...(14) HG3 GLN 64 + HA GLN 364 OK 74 100 - 75 - 1336=14, 2334/3.0=10...(26) QB GLU 90 - HA GLN 64 lone 9 97 - 9 - 376/3.0=1, 2324/3.0=1, 908/2.9=1 QB GLU 90 - HA GLN 364 lone 9 97 - 9 - 376/3.0=1, 2324/3.0=1, 908/3.0=1 HG2 GLU 113 - HA GLN 364 lone 3 89 - 4 - HG2 GLU 113 - HA GLN 64 lone 3 89 - 4 - HG2 GLN 59 - HA GLN 364 lone 3 83 - 4 - HG2 GLN 59 - HA GLN 64 lone 3 83 - 4 - HG3 GLN 64 - HA TYR 352 lone 2 71 - 3 - HG3 GLN 64 - HA TYR 52 lone 2 71 - 3 - HG2 GLN 59 - HA TYR 352 lone 1 51 - 1 - HG2 GLN 59 - HA TYR 52 lone 1 51 - 1 - HG2 GLU 113 - HA TYR 352 lone 1 56 - 1 - HG2 GLU 113 - HA TYR 52 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 GLN 64 lone 0 68 - 0 - HB3 CYS 69 - HA GLN 364 lone 0 68 - 0 - HB3 CYS 69 - HA TYR 52 lone 0 41 - 0 - HB3 CYS 69 - HA TYR 352 lone 0 41 - 0 - 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=85, 3.0/1339=8...(14) HB3 GLN 64 + HA GLN 364 OK 61 100 - 61 - 2331=7, 3.0/1339=7...(30) QB GLU 67 - HA GLN 64 OK 13 85 - 15 - 2.5/2454=3, 2.5/2453=2...(4) QB GLU 67 - HA GLN 364 OK 13 85 - 15 - 2.5/2454=3, 2.5/2453=2...(4) QB GLN 71 - HA GLN 64 OK 12 100 - 12 - 2331=1, 2323/3.0=1...(4) QB GLN 71 - HA GLN 364 OK 12 100 - 12 - 2331=1, 2323/3.0=1, 2.5/159=1 QG GLU 53 - HA TYR 352 OK 12 63 - 18 - 2088/3.7=5, 801/3.6=4...(5) QG GLU 53 - HA TYR 52 OK 11 63 - 18 - 801/3.6=6, 2088/3.7=5...(4) HB2 GLU 60 - HA GLN 64 lone 7 92 - 8 - HB2 GLU 60 - HA GLN 364 lone 7 92 - 7 - QG GLU 90 - HA GLN 64 lone 6 100 - 6 - 2.1/1339=1 QG GLU 90 - HA GLN 364 lone 6 100 - 6 - 2.1/1339=1 HB2 LEU 68 - HA GLN 64 lone 5 78 - 6 - ~2513=1 QG GLU 53 - HA GLN 64 lone 5 96 - 5 - HB2 LEU 68 - HA GLN 364 lone 5 78 - 6 - ~2513=1 QG GLU 53 - HA GLN 364 lone 5 96 - 5 - HB3 GLN 64 - HA TYR 352 lone 3 71 - 4 - HB3 GLN 64 - HA TYR 52 lone 3 71 - 4 - HB2 LEU 118 - HA GLN 64 lone 2 83 - 2 - HB2 LEU 118 - HA GLN 364 lone 2 83 - 2 - QB GLU 67 - HA TYR 52 lone 1 53 - 3 - QB GLU 67 - HA TYR 352 lone 1 53 - 2 - HG3 MET 83 - HA GLN 64 lone 1 98 - 1 - HG3 MET 83 - HA GLN 364 lone 1 98 - 1 - QB GLN 71 - HA TYR 352 lone 1 71 - 1 - QB GLN 71 - HA TYR 52 lone 1 71 - 1 - HB2 LEU 68 - HA TYR 52 lone 1 48 - 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 - 1 - QB GLU 114 - HA TYR 52 lone 1 39 - 2 - QB GLU 114 - HA TYR 352 lone 1 39 - 2 - QB GLU 114 - HA GLN 64 lone 1 65 - 1 - QB GLU 114 - HA GLN 364 lone 1 65 - 1 - HB2 GLU 60 - HA TYR 52 lone 1 59 - 1 - HB2 GLU 60 - HA TYR 352 lone 1 59 - 1 - HG3 MET 83 - HA TYR 352 lone 0 66 - 0 - HG3 MET 83 - HA TYR 52 lone 0 66 - 0 - QG GLU 90 - HA TYR 352 lone 0 71 - 0 - QG GLU 90 - HA TYR 52 lone 0 71 - 0 - QB GLU 85 - HA TYR 52 lone 0 55 - 0 - QB GLU 85 - HA TYR 352 lone 0 55 - 0 - HB2 LEU 118 - HA TYR 352 lone 0 51 - 0 - HB2 LEU 118 - HA TYR 52 lone 0 51 - 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 - 74 - 2334/1.8=12, 3.0/2333=10...(29) HG2 PRO 97 - HG2 GLN 64 OK 11 100 - 11 - 3430/3.5=6, 2334/1.8=2 HG2 PRO 97 - HG2 GLN 364 OK 11 100 - 11 - 3430/3.5=7, 2334/1.8=2 HG2 PRO 40 - HG2 GLN 64 OK 10 90 - 12 - 1565/3.5=3, 1536=1, 2334/1.8=1 HG2 PRO 40 - HG2 GLN 364 OK 10 90 - 11 - 1565/3.5=3, 1536=1, 2334/1.8=1 HG3 GLU 67 - HG2 GLN 64 poor 7 60 - 11 - 1.8/2455=2, 2453/3.6=1 HG3 GLU 67 - HG2 GLN 364 poor 7 60 - 11 - 1.8/2455=2, 2453/4.1=1 HG2 PRO 58 - HG2 GLN 64 lone 4 78 - 6 - 1565/3.5=2 HG2 PRO 58 - HG2 GLN 364 lone 4 78 - 6 - 1565/3.5=2 QB GLN 107 - HG2 GLN 64 lone 2 90 - 2 - HB2 LEU 89 - HG2 GLN 364 lone 2 89 - 2 - QB GLN 107 - HG2 GLN 364 lone 2 90 - 2 - HB2 LEU 89 - HG2 GLN 64 lone 2 89 - 2 - HB VAL 119 - HG2 GLN 64 lone 2 95 - 2 - HB VAL 119 - HG2 GLN 364 lone 2 95 - 2 - HB2 PRO 38 - HG2 GLN 64 lone 1 90 - 1 - HB2 PRO 38 - HG2 GLN 364 lone 1 90 - 1 - HG3 GLU 114 - HG2 GLN 64 lone 1 95 - 1 - HG3 GLU 114 - HG2 GLN 364 lone 1 95 - 1 - HG3 GLU 76 - HG2 GLN 64 lone 1 100 - 1 - HG3 GLU 76 - HG2 GLN 364 lone 1 100 - 1 - QG GLU 54 - HG2 GLN 64 lone 0 85 - 1 - QG GLU 54 - HG2 GLN 364 lone 0 85 - 1 - HG3 GLU 85 - HG2 GLN 64 lone 0 73 - 1 - HG3 GLU 85 - HG2 GLN 364 lone 0 73 - 1 - QG GLU 125 - HG2 GLN 64 lone 0 81 - 0 - QG GLU 125 - HG2 GLN 364 lone 0 81 - 0 - HB2 PRO 126 - HG2 GLN 64 lone 0 60 - 0 - HB2 PRO 126 - HG2 GLN 364 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 71 100 - 72 - 2335/1.8=10, 1.8/1344=9...(28) QB GLN 71 - HG2 GLN 64 OK 20 100 - 20 - 2335/1.8=2, 2.5/2613=2...(7) QB GLN 71 - HG2 GLN 364 OK 20 100 - 20 - 2335/1.8=2, 2.5/2613=2...(7) QB GLU 67 - HG2 GLN 64 OK 12 85 - 14 - 2.5/2455=2, 2.5/2452=1 QB GLU 67 - HG2 GLN 364 OK 12 85 - 14 - 2.5/2455=2, 2.5/2452=1 HB2 LEU 68 - HG2 GLN 64 OK 10 78 - 13 - 3.1/2497=2, ~2499=2...(5) HB2 LEU 68 - HG2 GLN 364 OK 10 78 - 13 - 3.1/2497=2, ~2499=2...(5) QG GLU 90 - HG2 GLN 64 lone 8 100 - 8 - 3201/1.8=2, 2.1/2333=1 QG GLU 90 - HG2 GLN 364 lone 8 100 - 8 - 3201/1.8=2, 2.1/2333=1 HB2 GLU 60 - HG2 GLN 364 lone 7 92 - 8 - 915/3.5=2, 924/3.5=1 HB2 GLU 60 - HG2 GLN 64 lone 7 92 - 8 - 915/3.5=2, 924/3.5=1 QG GLU 53 - HG2 GLN 64 lone 4 96 - 4 - QG GLU 53 - HG2 GLN 364 lone 4 96 - 4 - HB2 LEU 118 - HG2 GLN 364 lone 2 83 - 3 - HB2 LEU 118 - HG2 GLN 64 lone 2 83 - 3 - HG3 MET 83 - HG2 GLN 64 lone 1 98 - 1 - HG3 MET 83 - HG2 GLN 364 lone 1 98 - 1 - QB GLU 85 - HG2 GLN 64 lone 1 87 - 1 - QB GLU 85 - HG2 GLN 364 lone 1 87 - 1 - QB GLU 114 - HG2 GLN 64 lone 1 65 - 1 - QB GLU 114 - HG2 GLN 364 lone 1 65 - 1 - 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): 5 out of 24 assignments used, quality = 0.95: * HG3 GLN 71 + HA GLN 71 OK 68 100 - 68 - 3.9=51, 1.8/1355=12...(8) HG3 GLN 71 + HA GLN 371 OK 58 100 - 58 - 1.8/1355=10, 1354=9...(19) QG GLN 82 + HA GLN 82 OK 48 59 - 82 - 3.4=80, 1056/2.9=7 QG GLN 107 + HA GLN 371 OK 13 97 - 13 - 3626/2.9=7, 3625/5.7=2 QG GLN 107 + HA GLN 71 OK 13 97 - 13 - 3626/2.9=7, 3625/5.5=2 QG GLN 107 - HA GLN 382 poor 8 54 - 15 - 3625/3.0=3, 308/2.5=2...(5) QG GLN 107 - HA GLN 82 poor 8 54 - 15 - 3625/2.9=3, 308/2.5=2...(5) QG GLN 82 - HA GLN 382 poor 8 59 - 13 - 1056/3.0=2, 2.1/306=2...(5) HG2 GLU 113 - HA GLN 82 poor 7 48 - 15 - 1056/2.9=4, ~3819=2...(5) HG2 GLU 113 - HA GLN 382 poor 7 48 - 14 - 1056/3.0=4, ~3819=2...(5) QG GLN 82 - HA GLN 371 lone 6 100 - 6 - QG GLN 82 - HA GLN 71 lone 6 100 - 6 - HG3 GLN 71 - HA GLN 382 lone 4 59 - 6 - HG3 GLN 71 - HA GLN 82 lone 4 59 - 6 - HG3 GLN 59 - HA GLN 82 lone 2 59 - 3 - HG3 GLN 59 - HA GLN 382 lone 2 59 - 3 - HG3 GLN 59 - HA GLN 71 lone 1 100 - 1 - HG3 GLN 59 - HA GLN 371 lone 1 100 - 1 - QB GLU 90 - HA GLN 371 lone 1 78 - 1 - QB GLU 90 - HA GLN 71 lone 1 78 - 1 - 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 73 100 - 73 - 3.9=56, 1355/1.8=13...(8) HA GLN 71 + HG3 GLN 371 OK 61 100 - 62 - 1348=11, 1355/1.8=11...(20) HA GLN 82 + QG GLN 82 OK 60 67 - 90 - 3.4=88, 2.9/1056=8...(4) HA GLN 82 - QG GLN 382 poor 10 67 - 15 - 2.9/1056=2, 305=2...(8) HB3 SER 79 - QG GLN 82 lone 6 86 - 7 - 3.6/2934=7 HB3 SER 79 - QG GLN 382 lone 6 86 - 7 - 3.6/2934=7 HA GLN 71 - QG GLN 382 lone 6 100 - 6 - 1348=1, 2.9/2928=1 HA GLN 71 - QG GLN 82 lone 6 100 - 6 - 1348=1, 2.9/2928=1 QA GLY 106 - QG GLN 82 lone 5 65 - 8 - 4.4/2620=2, 2.6/2932=2 QA GLY 106 - QG GLN 382 lone 5 65 - 8 - 4.4/2620=2, 2.6/2932=2 HA GLN 82 - HG3 GLN 371 lone 5 68 - 7 - QA GLY 106 - HG3 GLN 71 lone 5 65 - 7 - 4.4/2620=3, 2.6/2932=2 QA GLY 106 - HG3 GLN 371 lone 5 65 - 7 - 4.4/2620=3, 2.6/2932=2 HA GLN 82 - HG3 GLN 71 lone 5 68 - 7 - HB3 SER 111 - QG GLN 382 lone 4 91 - 5 - ~2924=4 HB3 SER 111 - QG GLN 82 lone 4 91 - 5 - ~2924=4 HD2 PRO 75 - HG3 GLN 371 lone 4 81 - 5 - 219/4.9=1 HD2 PRO 75 - HG3 GLN 71 lone 4 81 - 5 - HB3 SER 79 - HG3 GLN 371 lone 2 87 - 2 - HB3 SER 79 - HG3 GLN 71 lone 2 87 - 2 - HA PHE 92 - HG3 GLN 371 lone 2 93 - 2 - HA PHE 92 - HG3 GLN 71 lone 2 93 - 2 - HA PHE 92 - QG GLN 382 lone 2 93 - 2 - HA PHE 92 - QG GLN 82 lone 1 93 - 2 - HA GLN 59 - QG GLN 82 lone 1 75 - 2 - HA GLN 59 - QG GLN 382 lone 1 75 - 2 - HA PRO 112 - QG GLN 382 lone 1 100 - 1 - HA PRO 112 - QG GLN 82 lone 1 100 - 1 - HA PRO 112 - HG3 GLN 371 lone 1 100 - 1 - HA PRO 112 - HG3 GLN 71 lone 1 100 - 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 - QA GLY 121 - HG3 GLN 371 lone 1 100 - 1 - HD2 PRO 75 - QG GLN 382 lone 1 80 - 1 - HD2 PRO 75 - QG GLN 82 lone 1 80 - 1 - QA GLY 121 - HG3 GLN 71 lone 1 100 - 1 - HB3 SER 111 - HG3 GLN 71 lone 1 92 - 1 - HA GLN 91 - HG3 GLN 371 lone 1 98 - 1 - HA GLN 91 - HG3 GLN 71 lone 1 98 - 1 - HA GLN 105 - QG GLN 382 lone 1 99 - 1 - HA GLN 105 - QG GLN 82 lone 1 99 - 1 - HA GLN 91 - QG GLN 382 lone 1 98 - 1 - HA GLN 91 - QG GLN 82 lone 1 98 - 1 - HA GLN 105 - HG3 GLN 371 lone 1 100 - 1 - HA GLN 105 - HG3 GLN 71 lone 1 100 - 1 - HA ARG 46 - HG3 GLN 371 lone 1 100 - 1 - HA ARG 46 - HG3 GLN 71 lone 1 100 - 1 - QA GLY 127 - QG GLN 82 lone 1 96 - 1 - QA GLY 127 - QG GLN 382 lone 1 96 - 1 - HA ARG 46 - QG GLN 382 lone 0 100 - 0 - HA ARG 46 - QG GLN 82 lone 0 100 - 0 - QA GLY 127 - HG3 GLN 371 lone 0 97 - 0 - QA GLY 127 - HG3 GLN 71 lone 0 97 - 0 - QA GLY 121 - QG GLN 382 lone 0 100 - 0 - QA GLY 121 - QG GLN 82 lone 0 100 - 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, 2.9/2624=13...(10) HA GLN 71 + HG2 GLN 371 OK 70 100 - 71 - 221=17, 2.9/2624=13...(19) HA GLN 82 - HG2 GLN 371 lone 5 68 - 7 - 221=1 HA GLN 82 - HG2 GLN 71 lone 5 68 - 7 - 221=1 HD2 PRO 75 - HG2 GLN 371 lone 4 81 - 5 - 219/4.9=1 HD2 PRO 75 - HG2 GLN 71 lone 4 81 - 5 - 219/4.9=1 QA GLY 106 - HG2 GLN 371 lone 3 65 - 4 - ~2932=2, ~1232=1 QA GLY 106 - HG2 GLN 71 lone 3 65 - 4 - ~2932=2, ~1232=1 HA PHE 92 - HG2 GLN 371 lone 2 93 - 2 - HA PHE 92 - HG2 GLN 71 lone 2 93 - 2 - HB3 SER 79 - HG2 GLN 371 lone 1 87 - 2 - HB3 SER 79 - HG2 GLN 71 lone 1 87 - 2 - QA GLY 121 - HG2 GLN 371 lone 1 100 - 1 - QA GLY 121 - HG2 GLN 71 lone 1 100 - 1 - HA PRO 112 - HG2 GLN 371 lone 1 100 - 1 - HA PRO 112 - HG2 GLN 71 lone 1 100 - 1 - HB3 SER 111 - HG2 GLN 371 lone 1 92 - 1 - HB3 SER 111 - HG2 GLN 71 lone 1 92 - 1 - HA GLN 59 - HG2 GLN 371 lone 1 76 - 1 - HA GLN 59 - HG2 GLN 71 lone 1 76 - 1 - HA GLN 91 - HG2 GLN 371 lone 1 98 - 1 - HA GLN 91 - HG2 GLN 71 lone 1 98 - 1 - HA ARG 46 - HG2 GLN 371 lone 1 100 - 1 - HA GLN 105 - HG2 GLN 371 lone 1 100 - 1 - HA ARG 46 - HG2 GLN 71 lone 1 100 - 1 - HA GLN 105 - HG2 GLN 71 lone 1 100 - 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 27 100 - 27 - 2449=8, 2450/2.5=3...(11) HB2 GLN 64 - HG2 GLU 367 poor 7 60 - 11 - 3.0/2454=2, 1.8/1361=1...(4) HB2 GLN 64 - HG2 GLU 67 poor 7 60 - 11 - 3.0/2454=2, 1.8/1361=1...(4) HG2 PRO 58 - HG2 GLU 367 lone 5 99 - 6 - HG2 PRO 58 - HG2 GLU 67 lone 5 99 - 5 - HB VAL 119 - HG2 GLU 367 lone 3 90 - 3 - HB VAL 119 - HG2 GLU 67 lone 3 90 - 3 - HG3 GLU 85 - HG2 GLU 67 lone 2 100 - 2 - HG3 GLU 85 - HG2 GLU 367 lone 2 100 - 2 - HG3 GLU 114 - HG2 GLU 67 lone 2 90 - 2 - HG3 GLU 114 - HG2 GLU 367 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 1 96 - 1 - HB2 LEU 89 - HG2 GLU 67 lone 1 96 - 1 - HG3 GLU 76 - HG2 GLU 367 lone 1 57 - 1 - HG3 GLU 76 - HG2 GLU 67 lone 1 57 - 1 - HB2 PRO 38 - HG2 GLU 67 lone 0 95 - 0 - HB2 PRO 38 - HG2 GLU 367 lone 0 95 - 0 - QG GLU 54 - HG2 GLU 367 lone 0 97 - 0 - QG GLU 54 - HG2 GLU 67 lone 0 97 - 0 - HG3 GLU 113 - HG2 GLU 367 lone 0 57 - 1 - HG3 GLU 113 - HG2 GLU 67 lone 0 57 - 0 - HG2 PRO 97 - HG2 GLU 367 lone 0 57 - 0 - HG2 PRO 97 - 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 38 100 - 39 - 2460=6, 2450/1.8=5...(15) QB GLN 71 - HG2 GLU 67 OK 16 85 - 19 - 3.9/2471=4, 3.9/2473=4...(7) QB GLN 71 - HG2 GLU 367 OK 15 85 - 18 - 3.9/2471=4, 3.9/2473=4...(5) HB3 GLN 64 - HG2 GLU 367 OK 15 85 - 17 - 3.0/2454=2, 4.3/2478=2...(8) HB3 GLN 64 - HG2 GLU 67 OK 15 85 - 17 - 3.0/2454=2, 4.3/2478=2...(8) HB2 GLU 60 - HG2 GLU 367 lone 6 100 - 6 - HB2 GLU 60 - HG2 GLU 67 lone 6 100 - 6 - QB GLU 85 - HG2 GLU 67 lone 6 100 - 6 - QB GLU 85 - HG2 GLU 367 lone 6 100 - 6 - QB GLU 114 - HG2 GLU 67 lone 3 99 - 3 - QB GLU 114 - HG2 GLU 367 lone 3 99 - 3 - QB GLN 59 - HG2 GLU 367 lone 3 96 - 3 - HB2 LEU 118 - HG2 GLU 367 lone 3 100 - 3 - QB GLN 59 - HG2 GLU 67 lone 3 96 - 3 - HB2 LEU 118 - HG2 GLU 67 lone 3 100 - 2 - HG3 PRO 40 - HG2 GLU 367 lone 2 97 - 2 - HG3 PRO 40 - HG2 GLU 67 lone 2 97 - 2 - HB2 PRO 112 - HG2 GLU 367 lone 1 73 - 2 - HB2 PRO 112 - HG2 GLU 67 lone 1 73 - 2 - QB GLN 105 - HG2 GLU 67 lone 1 65 - 2 - QB GLN 105 - HG2 GLU 367 lone 1 65 - 2 - QG GLU 90 - HG2 GLU 367 lone 1 87 - 1 - QG GLU 90 - HG2 GLU 67 lone 1 87 - 1 - HG3 PRO 98 - HG2 GLU 367 lone 1 83 - 1 - HG3 PRO 98 - HG2 GLU 67 lone 1 83 - 1 - HG2 PRO 109 - HG2 GLU 367 lone 1 90 - 1 - HG2 PRO 109 - HG2 GLU 67 lone 1 90 - 1 - HG3 PRO 97 - HG2 GLU 367 lone 0 78 - 1 - HG3 PRO 97 - HG2 GLU 67 lone 0 78 - 1 - HG3 MET 83 - HG2 GLU 367 lone 0 63 - 1 - HG3 MET 83 - HG2 GLU 67 lone 0 63 - 1 - Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 2 out of 20 assignments used, quality = 0.99: * HA GLU 67 + HG2 GLU 67 OK 97 100 - 97 - 4.1=94, 1364/1.8=16...(7) HA GLU 67 + HG2 GLU 367 OK 53 100 - 53 - 3.0/2472=11, 1364/1.8=9...(13) HA GLU 60 - HG2 GLU 367 OK 11 97 - 12 - 1364/1.8=2, 190=1, 3.0/860=1 HA GLU 60 - HG2 GLU 67 OK 11 97 - 11 - 1364/1.8=2, 190=1, 3.0/860=1 HA2 GLY 57 - HG2 GLU 367 lone 6 100 - 6 - 3.0/824=2, 1364/1.8=1 HA2 GLY 57 - HG2 GLU 67 lone 6 100 - 6 - 3.0/824=1, 1364/1.8=1 HA ALA 117 - HG2 GLU 367 lone 5 60 - 9 - 5.0/8138=4, ~1291=1 HA ALA 117 - HG2 GLU 67 lone 5 60 - 9 - 5.0/8138=3, ~1291=1 HA GLU 76 - HG2 GLU 367 lone 4 85 - 5 - 3.6/1015=1 HA LEU 118 - HG2 GLU 367 lone 4 83 - 5 - HA GLU 76 - HG2 GLU 67 lone 4 85 - 4 - 3.6/1015=1 HA LEU 118 - HG2 GLU 67 lone 4 83 - 4 - HA3 GLY 39 - HG2 GLU 67 lone 3 100 - 3 - HA3 GLY 39 - HG2 GLU 367 lone 3 100 - 2 - HA LEU 86 - HG2 GLU 367 lone 2 78 - 2 - HA LEU 86 - HG2 GLU 67 lone 2 78 - 2 - HA ARG 103 - HG2 GLU 367 lone 1 57 - 2 - HA ARG 103 - HG2 GLU 67 lone 1 57 - 2 - HA GLU 53 - HG2 GLU 67 lone 1 81 - 1 - HA GLU 53 - HG2 GLU 367 lone 1 81 - 1 - 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 99 100 - 99 - 4.1=98, 1363/1.8=17...(8) HA GLU 67 + HG3 GLU 367 OK 56 100 - 57 - 3.0/2468=9, 1363/1.8=9...(14) HA GLU 60 - HG3 GLU 367 OK 11 97 - 11 - 1363/1.8=2, 191=1 HA GLU 60 - HG3 GLU 67 OK 11 97 - 11 - 1363/1.8=2, 191=1 HA2 GLY 57 - HG3 GLU 367 lone 6 100 - 6 - 3.7/2453=2, ~824=1, 1363/1.8=1 HA2 GLY 57 - HG3 GLU 67 lone 6 100 - 6 - 3.7/2453=2, ~824=1, 1363/1.8=1 HA ALA 117 - HG3 GLU 367 lone 5 60 - 9 - 2.9/1291=2, 5.0/1621=1 HA ALA 117 - HG3 GLU 67 lone 5 60 - 9 - 2.9/1291=2, 5.0/1621=1 HA LEU 118 - HG3 GLU 367 lone 5 83 - 6 - HA LEU 118 - HG3 GLU 67 lone 5 83 - 6 - HA3 GLY 39 - HG3 GLU 67 lone 4 100 - 4 - HA3 GLY 39 - HG3 GLU 367 lone 4 100 - 3 - HA GLU 76 - HG3 GLU 367 lone 2 85 - 3 - HA GLU 76 - HG3 GLU 67 lone 2 85 - 2 - HA LEU 86 - HG3 GLU 367 lone 2 78 - 2 - HA LEU 86 - HG3 GLU 67 lone 2 78 - 2 - HA GLU 53 - HG3 GLU 67 lone 1 81 - 1 - HA GLU 53 - HG3 GLU 367 lone 1 81 - 1 - HA ARG 103 - HG3 GLU 367 lone 1 57 - 2 - HA ARG 103 - HG3 GLU 67 lone 1 57 - 1 - 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 90 93 - 98 - 3.0=96, 4.2/138=7...(14) HA GLU 67 - QB GLU 367 OK 37 100 - 38 - 3.0/951=5, 1364/2.5=4...(19) HA GLU 60 - HB2 GLU 360 OK 31 93 - 34 - 1323/1.8=5, 134=4...(15) HA GLU 60 - QB GLU 367 lone 9 97 - 9 - 134=1 HA GLU 60 - QB GLU 67 lone 9 97 - 9 - HA2 GLY 57 - HB2 GLU 360 lone 8 97 - 8 - ~824=2, 3.0/823=2, ~822=1 HA GLU 67 - HB2 GLU 360 lone 8 98 - 8 - HA GLU 67 - HB2 GLU 60 lone 8 98 - 8 - HA2 GLY 57 - HB2 GLU 60 lone 7 97 - 8 - ~824=2, 3.0/823=1, ~822=1 HA GLU 67 - HB3 GLN 364 lone 6 68 - 8 - HA GLU 67 - HB3 GLN 64 lone 6 68 - 8 - HA3 GLY 39 - HB2 GLU 360 lone 4 98 - 4 - HA3 GLY 39 - HB2 GLU 60 lone 4 98 - 4 - HA GLU 60 - HB3 GLN 364 lone 3 62 - 5 - 2247/4.0=1 HA GLU 60 - HB3 GLN 64 lone 3 62 - 5 - 2247/3.6=1 HA LEU 118 - QB GLU 367 lone 3 83 - 4 - HA LEU 118 - QB GLU 67 lone 3 83 - 4 - HA2 GLY 57 - QB GLU 367 lone 3 100 - 3 - HA2 GLY 57 - QB GLU 67 lone 3 100 - 3 - HA3 GLY 39 - QB GLU 67 lone 3 100 - 3 - HA ALA 117 - QB GLU 367 lone 3 60 - 5 - HA ALA 117 - QB GLU 67 lone 3 60 - 5 - HA ALA 117 - HB2 GLU 360 lone 3 56 - 5 - HA3 GLY 39 - QB GLU 367 lone 2 100 - 2 - HA LEU 118 - HB2 GLU 360 lone 2 78 - 3 - HA ALA 117 - HB2 GLU 60 lone 2 56 - 4 - HA LEU 118 - HB2 GLU 60 lone 2 78 - 3 - HA GLU 53 - HB2 GLU 360 lone 2 76 - 2 - HA LEU 86 - QB GLU 367 lone 2 78 - 2 - HA LEU 86 - QB GLU 67 lone 2 78 - 2 - HA GLU 53 - HB2 GLU 60 lone 2 76 - 2 - HA2 GLY 57 - HB3 GLN 364 lone 2 67 - 3 - HA2 GLY 57 - HB3 GLN 64 lone 2 67 - 3 - HA GLU 76 - HB2 GLU 360 lone 1 80 - 2 - HA GLU 76 - HB2 GLU 60 lone 1 80 - 2 - HA GLU 76 - QB GLU 367 lone 1 85 - 2 - HA GLU 76 - QB GLU 67 lone 1 85 - 2 - HA GLU 53 - HB3 GLN 364 lone 1 48 - 2 - HA GLU 53 - HB3 GLN 64 lone 1 48 - 2 - HA3 GLY 39 - HB3 GLN 364 lone 1 68 - 1 - HA3 GLY 39 - HB3 GLN 64 lone 1 68 - 1 - HA GLU 53 - QB GLU 67 lone 1 81 - 1 - HA GLU 53 - QB GLU 367 lone 1 81 - 1 - HA ARG 103 - QB GLU 67 lone 1 57 - 1 - HA ARG 103 - QB GLU 367 lone 1 57 - 1 - HA ALA 117 - HB3 GLN 364 lone 1 34 - 2 - HA ALA 117 - HB3 GLN 64 lone 1 34 - 2 - HA LEU 118 - HB3 GLN 364 lone 1 49 - 1 - HA LEU 118 - HB3 GLN 64 lone 1 49 - 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 ARG 103 - HB2 GLU 360 lone 0 53 - 1 - HA ARG 103 - HB3 GLN 64 lone 0 32 - 1 - HA ARG 103 - HB2 GLU 60 lone 0 53 - 1 - HA GLU 76 - HB3 GLN 64 lone 0 51 - 1 - HA GLU 76 - HB3 GLN 364 lone 0 51 - 1 - HA LEU 86 - HB3 GLN 364 lone 0 46 - 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 = 0.97: * HG3 GLU 81 + HA GLU 81 OK 92 100 - 92 - 3.6=85, 1.8/2906=15...(11) HG3 GLU 81 + HA GLU 381 OK 64 100 - 64 - 2907=17, 1.8/2906=10...(21) HG3 GLU 113 - HA GLU 381 OK 23 100 - 23 - 3819/3.6=3, 3851/3.0=2...(9) HG3 GLU 113 - HA GLU 81 OK 22 100 - 22 - 3819/3.6=3, 3851/3.0=2...(9) HB2 MET 83 - HA GLU 381 OK 18 100 - 18 - 4.6/2917=6, 4.0/2918=5...(5) HB2 MET 83 - HA GLU 81 OK 14 100 - 14 - 4.0/2918=5, 4.6/2917=4...(4) HB VAL 77 - HA GLU 381 lone 2 60 - 3 - 4.5/2917=1 HG3 PRO 58 - HA GLU 381 lone 2 71 - 2 - HG3 PRO 58 - HA GLU 81 lone 2 71 - 2 - HB VAL 77 - HA GLU 81 lone 2 60 - 3 - HG3 GLU 41 - HA GLU 381 lone 0 68 - 1 - HG3 GLU 41 - HA GLU 81 lone 0 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): 0 out of 18 assignments used, low quality = 0.00: HB2 PHE 92 - HA LEU 389 poor 9 56 - 16 - 4.1/2935=7, 2.5/3192=2...(5) HB2 PHE 92 - HA LEU 89 poor 9 56 - 16 - 4.1/2935=7, 2.5/3192=2...(5) HA CYS 69 - HA LEU 389 poor 8 78 - 11 - 1142/3.6=4, ~1129=2...(4) HA CYS 69 - HA LEU 89 poor 8 78 - 10 - 1142/3.6=4, ~1129=2...(4) HA CYS 69 - HA GLN 371 lone 5 56 - 9 - 247/3.6=8 HA CYS 69 - HA GLN 71 lone 5 56 - 9 - 247/3.6=8 HB2 PHE 92 - HA GLN 382 lone 3 76 - 4 - 4.1/2935=1 HB2 PHE 92 - HA GLN 82 lone 3 76 - 4 - 4.1/2935=1 HD3 ARG 108 - HA LEU 389 lone 2 62 - 3 - 1142/3.6=3 HD3 ARG 108 - HA LEU 89 lone 2 62 - 3 - 1142/3.6=2 HD3 ARG 108 - HA GLN 371 lone 1 43 - 3 - 273/2.9=1 HD3 ARG 108 - HA GLN 71 lone 1 43 - 3 - 273/2.9=1 HA CYS 69 - HA GLN 382 lone 1 98 - 1 - HA CYS 69 - HA GLN 82 lone 1 98 - 1 - HB2 PHE 92 - HA GLN 371 lone 1 38 - 3 - HB2 PHE 92 - HA GLN 71 lone 1 38 - 3 - 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): 6 out of 20 assignments used, quality = 0.90: * HA GLU 85 + HG3 GLU 85 OK 78 100 - 78 - 4.2=68, 326/1.8=15...(6) HA GLU 85 + HG3 GLU 385 OK 24 100 - 25 - 325=6, 326/1.8=5...(9) HA GLU 114 + HG3 GLU 385 OK 15 93 - 17 - 1390/1.8=3, 331/2.5=2...(8) HA GLU 114 + HG3 GLU 85 OK 15 93 - 16 - 1390/1.8=3, 331/2.5=2...(8) HA LEU 96 + HG3 GLU 385 OK 11 99 - 11 - 3.0/3030=2, 1390/1.8=2...(4) HA LEU 96 + HG3 GLU 85 OK 11 99 - 11 - 3.0/3030=2, 1390/1.8=2...(4) HD2 PRO 58 - HG3 GLU 385 poor 9 87 - 10 - 331/2.5=2, 1390/1.8=2, 384/5.1=1 HD2 PRO 58 - HG3 GLU 85 poor 9 87 - 10 - 331/2.5=2, 1390/1.8=2, 384/5.2=1 HA ALA 43 - HG3 GLU 85 lone 5 68 - 8 - 3.0/3037=1, ~1628=1, ~696=1 HA ALA 43 - HG3 GLU 385 lone 5 68 - 7 - 3.0/3037=1, ~696=1, ~1628=1 HA ALA 42 - HG3 GLU 85 lone 4 93 - 4 - 3.6/3037=1 HA ALA 42 - HG3 GLU 385 lone 4 93 - 4 - 3.6/3037=1 HA2 GLY 39 - HG3 GLU 385 lone 2 97 - 2 - HA2 GLY 39 - HG3 GLU 85 lone 2 97 - 2 - HA LEU 68 - HG3 GLU 85 lone 1 99 - 1 - HA LEU 68 - HG3 GLU 385 lone 1 99 - 1 - HA TYR 52 - HG3 GLU 385 lone 1 63 - 1 - HA TYR 52 - HG3 GLU 85 lone 1 63 - 1 - HA ALA 63 - HG3 GLU 385 lone 1 63 - 1 - HA ALA 63 - HG3 GLU 85 lone 0 63 - 1 - Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.55 A): 4 out of 40 assignments used, quality = 0.85: * HA GLU 85 + HG2 GLU 85 OK 72 100 - 72 - 4.2=62, 325/1.8=16...(4) HA GLU 85 + HG2 GLU 385 OK 22 100 - 23 - 326=5, 325/1.8=5...(8) HA GLU 114 + HG2 GLU 385 OK 16 93 - 17 - 1389/1.8=3, 504=3...(8) HA GLU 114 + HG2 GLU 85 OK 16 93 - 17 - 1389/1.8=3, 504=2...(8) HA LEU 96 - HG2 GLU 385 lone 10 99 - 10 - 1389/1.8=2, 3.0/3031=2...(4) HA LEU 96 - HG2 GLU 85 lone 10 99 - 10 - 1389/1.8=2, 3.0/3031=2...(4) HD2 PRO 58 - HG2 GLU 385 poor 10 87 - 11 - 331/2.5=2, 1389/1.8=2 HD2 PRO 58 - HG2 GLU 85 poor 10 87 - 11 - 331/2.5=2, 1389/1.8=2 HA GLU 85 - HG2 GLU 81 poor 8 65 - 12 - 3.0/1085=3, 326=2...(5) HA GLU 85 - HG2 GLU 381 poor 7 65 - 11 - 3.0/1085=3, 326=2...(5) HA ALA 43 - HG2 GLU 85 lone 4 68 - 6 - ~1628=1 HA ALA 42 - HG2 GLU 85 lone 4 93 - 4 - HA ALA 43 - HG2 GLU 385 lone 4 68 - 6 - ~1628=1 HA ALA 42 - HG2 GLU 385 lone 4 93 - 4 - HA GLU 114 - HG2 GLU 81 lone 2 56 - 4 - HA ALA 43 - HG2 GLU 381 lone 2 37 - 6 - 3.0/696=2 HA ALA 43 - HG2 GLU 81 lone 2 37 - 6 - 3.0/696=2 HA GLU 114 - HG2 GLU 381 lone 2 56 - 3 - HA ALA 42 - HG2 GLU 81 lone 1 56 - 3 - 3.6/696=2 HA ALA 42 - HG2 GLU 381 lone 1 56 - 3 - 3.6/696=2 HA LEU 68 - HG2 GLU 85 lone 1 99 - 1 - HA LEU 68 - HG2 GLU 385 lone 1 99 - 1 - HA2 GLY 39 - HG2 GLU 385 lone 1 97 - 1 - HA2 GLY 39 - HG2 GLU 85 lone 1 97 - 1 - HD2 PRO 58 - HG2 GLU 81 lone 1 50 - 2 - HD2 PRO 58 - HG2 GLU 381 lone 1 50 - 2 - HA TYR 52 - HG2 GLU 385 lone 1 63 - 1 - HA TYR 52 - HG2 GLU 85 lone 1 63 - 1 - HA ALA 63 - HG2 GLU 385 lone 0 63 - 1 - HA ALA 63 - HG2 GLU 85 lone 0 63 - 1 - HA LEU 68 - HG2 GLU 81 lone 0 64 - 1 - HA LEU 68 - HG2 GLU 381 lone 0 64 - 1 - HA LEU 96 - HG2 GLU 81 lone 0 63 - 1 - HA LEU 96 - HG2 GLU 381 lone 0 63 - 1 - HA TYR 52 - HG2 GLU 81 lone 0 34 - 1 - HA TYR 52 - HG2 GLU 381 lone 0 34 - 1 - HA2 GLY 39 - HG2 GLU 81 lone 0 60 - 0 - HA2 GLY 39 - HG2 GLU 381 lone 0 60 - 0 - 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 = 0.23: HA LEU 73 - HG2 GLN 391 OK 14 71 - 19 - 2.9/3213=3, 2.9/3209=3...(7) HA LEU 73 - HG2 GLN 91 OK 11 71 - 15 - 2.9/3213=2, 2.9/3209=2...(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 lone 6 65 - 9 - 3.0/3214=3, ~3216=2, ~3217=2 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 2 87 - 2 - HD2 ARG 70 - HG2 GLN 91 lone 2 87 - 2 - HD3 PRO 97 - HG2 GLN 391 lone 1 68 - 2 - HD3 PRO 97 - HG2 GLN 91 lone 1 68 - 2 - QD ARG 74 - HG2 GLN 391 lone 1 92 - 1 - QD ARG 74 - HG2 GLN 91 lone 1 92 - 1 - 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 - 3.6=100 HA GLN 91 + HG2 GLN 391 OK 80 100 - 80 - 2.5/3212=17, 378/2.5=15...(13) HA PHE 92 - HG2 GLN 391 OK 25 76 - 33 - 4.6/3212=12, 3243/4.8=9...(7) HA PRO 112 - HG2 GLN 391 OK 13 97 - 13 - 3.6/3222=2, 1407/1.8=2...(5) HA PRO 112 - HG2 GLN 91 OK 11 97 - 12 - 3.6/3222=2, 1407/1.8=1 HA PHE 92 - HG2 GLN 91 poor 8 76 - 11 - 1151/5.1=4, 3229/3214=1 HA GLN 59 - HG2 GLN 391 lone 5 93 - 5 - 2197/1.8=2 HA GLN 59 - HG2 GLN 91 lone 4 93 - 5 - 2197/1.8=2 QA GLY 121 - HG2 GLN 391 lone 3 99 - 3 - HA GLN 82 - HG2 GLN 391 lone 3 89 - 4 - 2935/4.8=1 HB3 SER 111 - HG2 GLN 391 lone 3 73 - 4 - 4.9/3222=2 QA GLY 121 - HG2 GLN 91 lone 3 99 - 3 - HB3 SER 111 - HG2 GLN 91 lone 3 73 - 4 - 4.9/3222=2 HA GLN 105 - HG2 GLN 391 lone 3 100 - 3 - HA GLN 71 - HG2 GLN 391 lone 3 98 - 3 - HA ARG 46 - HG2 GLN 391 lone 3 97 - 3 - HA GLN 105 - HG2 GLN 91 lone 3 100 - 3 - HA ARG 46 - HG2 GLN 91 lone 2 97 - 2 - QA GLY 127 - HG2 GLN 391 lone 2 100 - 2 - HA GLN 71 - HG2 GLN 91 lone 2 98 - 2 - HA GLN 82 - HG2 GLN 91 lone 2 89 - 2 - QA GLY 127 - HG2 GLN 91 lone 2 100 - 2 - HB3 SER 79 - HG2 GLN 391 lone 1 65 - 2 - HB3 SER 79 - HG2 GLN 91 lone 1 65 - 2 - QA GLY 106 - HG2 GLN 391 lone 1 87 - 1 - QA GLY 106 - HG2 GLN 91 lone 1 87 - 1 - Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A): 0 out of 4 assignments used, low quality = 0.00: HB2 HIS 51 - HG3 GLN 91 lone 9 100 - 9 - ~2045=8 HB2 HIS 51 - HG3 GLN 391 lone 9 100 - 9 - ~2045=8 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 - 3.6=100 HA GLN 91 + HG3 GLN 391 OK 80 100 - 80 - 2.5/3211=16, 378/2.5=15...(13) HA PHE 92 - HG3 GLN 391 OK 25 76 - 33 - 4.6/3211=11, 3243/4.8=9...(7) HA PRO 112 - HG3 GLN 391 OK 12 97 - 12 - 1405/1.8=2, 3.8/3210=1...(5) HA PRO 112 - HG3 GLN 91 OK 10 97 - 10 - 1405/1.8=2, 3.8/3210=1 HA GLN 59 - HG3 GLN 391 poor 9 93 - 10 - 2197=2, 3.6/865=1 HA PHE 92 - HG3 GLN 91 poor 9 76 - 12 - 1151/5.1=4, 3229/3216=2 HA GLN 59 - HG3 GLN 91 lone 9 93 - 10 - 2197=2, 3.6/865=1 HA GLN 82 - HG3 GLN 391 lone 4 89 - 4 - 2935/4.8=1 QA GLY 121 - HG3 GLN 391 lone 3 99 - 3 - HA GLN 105 - HG3 GLN 391 lone 3 100 - 3 - QA GLY 121 - HG3 GLN 91 lone 3 99 - 3 - HA GLN 71 - HG3 GLN 391 lone 3 98 - 3 - HA ARG 46 - HG3 GLN 391 lone 3 97 - 3 - HA GLN 105 - HG3 GLN 91 lone 3 100 - 3 - HA ARG 46 - HG3 GLN 91 lone 2 97 - 2 - HA GLN 82 - HG3 GLN 91 lone 2 89 - 3 - QA GLY 127 - HG3 GLN 391 lone 2 100 - 2 - HA GLN 71 - HG3 GLN 91 lone 2 98 - 2 - QA GLY 127 - HG3 GLN 91 lone 2 100 - 2 - HB3 SER 111 - HG3 GLN 391 lone 2 73 - 2 - HB3 SER 111 - HG3 GLN 91 lone 2 73 - 2 - QA GLY 106 - HG3 GLN 391 lone 1 87 - 1 - QA GLY 106 - HG3 GLN 91 lone 1 87 - 1 - HB3 SER 79 - HG3 GLN 391 lone 1 65 - 2 - HB3 SER 79 - HG3 GLN 91 lone 1 65 - 1 - Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 4 assignments used, low quality = 0.00: HB3 HIS 51 - HA GLN 91 lone 8 90 - 9 - 2045/3.6=7 HB3 HIS 51 - HA GLN 391 lone 8 90 - 9 - 2045/3.7=7 HB3 CYS 49 - HA GLN 391 lone 3 99 - 3 - HB3 CYS 49 - HA GLN 91 lone 3 99 - 3 - 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=98, 3.6/3450=6...(4) HA GLU 99 + QG GLU 399 OK 47 100 - 48 - 416=12, 2.5/419=7...(16) HA PRO 98 - QG GLU 399 OK 18 97 - 18 - 3.6/3451=5, 3439/4.3=5...(6) HA PRO 98 - QG GLU 99 OK 11 97 - 11 - 3.6/1192=5, 3435/4.7=2 HA ALA 102 - QG GLU 399 lone 7 85 - 8 - ~2033=1, 1592/4.6=1...(4) HA ALA 102 - QG GLU 99 lone 6 85 - 7 - ~2033=1, 1592/4.7=1 HA PHE 50 - QG GLU 399 lone 4 97 - 4 - HA PHE 50 - QG GLU 99 lone 4 97 - 4 - HA ARG 74 - HG3 GLU 360 lone 4 71 - 5 - ~2232=1 HA ARG 74 - QG GLU 399 lone 3 85 - 4 - 2671/4.6=1 HA ARG 74 - HG3 GLU 60 lone 3 71 - 5 - HA ARG 74 - QG GLU 99 lone 3 85 - 4 - 2671/4.7=1 HA ALA 102 - HG3 GLU 360 lone 3 71 - 4 - HA ALA 102 - HG3 GLU 60 lone 2 71 - 3 - HD2 PRO 112 - QG GLU 399 lone 2 87 - 3 - HD2 PRO 112 - QG GLU 99 lone 2 87 - 3 - HA PRO 98 - HG3 GLU 360 lone 2 85 - 2 - HA PRO 98 - HG3 GLU 60 lone 2 85 - 2 - HA GLU 99 - HG3 GLU 360 lone 2 90 - 2 - HA GLU 99 - HG3 GLU 60 lone 2 90 - 2 - HA PHE 50 - HG3 GLU 360 lone 1 85 - 1 - HA PHE 50 - HG3 GLU 60 lone 1 85 - 1 - HD2 PRO 112 - HG3 GLU 360 lone 1 73 - 1 - HD2 PRO 112 - HG3 GLU 60 lone 1 73 - 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 8 92 - 9 - ~1992=7 QD ARG 48 - HA GLN 401 lone 8 92 - 9 - ~1992=7 HB2 ASP 120 - HA GLN 401 lone 2 78 - 3 - 4.3/3526=2 HB2 ASP 120 - HA GLN 101 lone 2 78 - 3 - 4.3/3526=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 = 0.99: * HA GLN 105 + QG GLN 105 OK 98 100 - 98 - 3.4=97, 3.0/3605=9...(8) HA GLN 105 + QG GLN 405 OK 50 100 - 51 - 460=11, 461/2.1=7...(22) QA GLY 106 - QG GLN 105 OK 13 78 - 16 - 4.4/460=7, 461/2.1=4...(4) QA GLY 106 - QG GLN 405 OK 11 78 - 15 - 4.4/460=4, 4.5/463=3...(5) HA GLN 105 - HG2 GLN 401 lone 7 68 - 10 - 4.7/3596=2, 3.0/1215=2, 460=1 HA GLN 105 - HG2 GLN 101 lone 7 68 - 10 - 4.7/3596=2, 3.0/1215=2, 460=1 HA PRO 112 - QG GLN 405 lone 6 99 - 6 - HA PRO 112 - QG GLN 105 lone 5 99 - 5 - HA GLN 59 - QG GLN 405 lone 4 87 - 5 - HA GLN 59 - QG GLN 105 lone 4 87 - 5 - QA GLY 121 - QG GLN 405 lone 4 100 - 4 - QA GLY 121 - QG GLN 105 lone 3 100 - 3 - QA GLY 106 - HG2 GLN 401 lone 2 46 - 5 - HA PHE 92 - QG GLN 405 lone 2 85 - 3 - HA GLN 91 - QG GLN 405 lone 2 100 - 2 - QA GLY 106 - HG2 GLN 101 lone 2 46 - 5 - HA GLN 91 - QG GLN 105 lone 2 100 - 2 - HA PHE 92 - QG GLN 105 lone 2 85 - 3 - HD2 PRO 75 - QG GLN 405 lone 2 68 - 3 - HD2 PRO 75 - QG GLN 105 lone 2 68 - 3 - HA GLN 59 - HG2 GLN 401 lone 2 53 - 4 - HB3 SER 111 - QG GLN 405 lone 2 83 - 2 - HA GLN 59 - HG2 GLN 101 lone 2 53 - 3 - HB3 SER 111 - QG GLN 105 lone 2 83 - 2 - HA ARG 46 - QG GLN 405 lone 1 99 - 1 - HA ARG 46 - QG GLN 105 lone 1 99 - 1 - HA GLN 91 - HG2 GLN 101 lone 1 67 - 2 - QA GLY 121 - HG2 GLN 401 lone 1 68 - 2 - QA GLY 121 - HG2 GLN 101 lone 1 68 - 2 - HA PHE 92 - HG2 GLN 401 lone 1 51 - 2 - HA GLN 91 - HG2 GLN 401 lone 1 67 - 2 - HA PHE 92 - HG2 GLN 101 lone 1 51 - 2 - QA GLY 127 - QG GLN 405 lone 1 99 - 1 - QA GLY 127 - QG GLN 105 lone 1 99 - 1 - HA GLN 71 - QG GLN 405 lone 1 100 - 1 - HA GLN 71 - QG GLN 105 lone 1 100 - 1 - HA GLN 82 - QG GLN 405 lone 1 81 - 1 - HA GLN 82 - QG GLN 105 lone 1 81 - 1 - HA PRO 112 - HG2 GLN 401 lone 1 66 - 1 - HA PRO 112 - HG2 GLN 101 lone 1 66 - 1 - QA GLY 127 - HG2 GLN 401 lone 1 66 - 1 - QA GLY 127 - HG2 GLN 101 lone 1 66 - 1 - HB3 SER 79 - QG GLN 405 lone 0 76 - 1 - HB3 SER 79 - QG GLN 105 lone 0 76 - 1 - HA GLN 82 - HG2 GLN 401 lone 0 48 - 1 - HA GLN 82 - HG2 GLN 101 lone 0 48 - 1 - HD2 PRO 75 - HG2 GLN 401 lone 0 39 - 1 - HA ARG 46 - HG2 GLN 401 lone 0 66 - 0 - HA ARG 46 - HG2 GLN 101 lone 0 66 - 0 - HD2 PRO 75 - HG2 GLN 101 lone 0 39 - 1 - HB3 SER 111 - HG2 GLN 401 lone 0 50 - 1 - HB3 SER 111 - HG2 GLN 101 lone 0 50 - 1 - HA GLN 71 - HG2 GLN 401 lone 0 67 - 0 - HA GLN 71 - HG2 GLN 101 lone 0 67 - 0 - HB3 SER 79 - HG2 GLN 401 lone 0 44 - 0 - HB3 SER 79 - HG2 GLN 101 lone 0 44 - 0 - 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 52 100 - 52 - 467=8, 2.5/470=7...(22) HA ARG 108 - QG GLN 407 OK 24 96 - 25 - 4.7/470=4, 468/2.1=3...(10) HA ARG 108 - QG GLN 107 OK 16 96 - 16 - 468/2.1=6, 508/2.3=2...(5) HA ALA 61 - QG GLN 107 lone 4 97 - 4 - HA ALA 61 - QG GLN 407 lone 4 97 - 4 - HA ARG 123 - QG GLN 107 lone 4 100 - 4 - HA ARG 123 - QG GLN 407 lone 4 100 - 4 - HA PRO 75 - QG GLN 107 lone 4 78 - 5 - HA PRO 75 - QG GLN 407 lone 4 78 - 5 - HB2 SER 111 - QG GLN 407 lone 3 87 - 3 - HB2 SER 111 - QG GLN 107 lone 3 87 - 3 - HA LEU 122 - QG GLN 407 lone 1 89 - 1 - HA LEU 122 - QG GLN 107 lone 1 89 - 1 - 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 = 0.99: * HA GLU 113 + HG2 GLU 113 OK 95 100 - 95 - 3.9=86, 491/1.8=16...(17) HA GLU 113 + HG2 GLU 413 OK 77 100 - 77 - 492=16, 491/1.8=13...(22) HD3 PRO 112 - HG2 GLU 413 OK 23 99 - 23 - 3816/5.1=3, 3.0/3852=3...(9) HA LEU 62 - HG2 GLU 413 OK 23 89 - 26 - 4.0/3832=7, 3.7/3840=5...(6) HD3 PRO 112 - HG2 GLU 113 OK 22 99 - 22 - 3.0/3852=3, 1431/1.8=3...(9) HA LEU 62 - HG2 GLU 113 OK 22 89 - 24 - 4.0/3832=7, 3.7/3840=5...(6) HD2 PRO 97 - HG2 GLU 113 poor 10 83 - 12 - 4.7/8251=6, 4.7/3841=4 HD2 PRO 97 - HG2 GLU 413 poor 10 83 - 12 - 4.7/8251=5, 4.7/3841=3 HA2 GLY 110 - HG2 GLU 113 poor 9 81 - 11 - 3718/4.9=2, 3.0/3818=1...(4) HA2 GLY 110 - HG2 GLU 413 poor 9 81 - 11 - 3718/5.1=2, 3.0/3818=1...(4) HA ARG 66 - HG2 GLU 113 lone 9 100 - 8 - 492=1 HA ARG 66 - HG2 GLU 413 lone 8 100 - 8 - 492=1 HD3 PRO 58 - HG2 GLU 413 lone 4 89 - 4 - HD3 PRO 58 - HG2 GLU 113 lone 4 89 - 4 - HA VAL 104 - HG2 GLU 113 lone 4 100 - 4 - HA VAL 104 - HG2 GLU 413 lone 4 100 - 3 - HA LYS 80 - HG2 GLU 413 lone 3 99 - 3 - HA LYS 80 - HG2 GLU 113 lone 3 99 - 3 - HA3 GLY 94 - HG2 GLU 113 lone 1 97 - 1 - HA3 GLY 94 - HG2 GLU 413 lone 1 97 - 1 - HD2 PRO 126 - HG2 GLU 113 lone 1 73 - 1 - HD2 PRO 126 - HG2 GLU 413 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 = 0.96: * HA GLU 113 + HG3 GLU 113 OK 86 100 - 86 - 3.9=65, 3.0/3851=13...(13) HA GLU 113 + HG3 GLU 413 OK 71 100 - 71 - 491=16, 492/1.8=10...(21) HD3 PRO 112 - HG3 GLU 413 OK 18 99 - 19 - 3.0/3850=2, 3816/5.1=2...(8) HD3 PRO 112 - HG3 GLU 113 OK 17 99 - 18 - 3.0/3850=2, 3816/4.9=2...(7) HA LEU 62 - HG3 GLU 413 OK 14 89 - 16 - 4.0/3835=6, 4.0/3834=4...(4) HA LEU 62 - HG3 GLU 113 OK 14 89 - 15 - 4.0/3835=6, 4.0/3834=4...(4) HA ARG 66 - HG3 GLU 113 lone 7 100 - 7 - HA ARG 66 - HG3 GLU 413 lone 7 100 - 7 - HA2 GLY 110 - HG3 GLU 113 lone 7 81 - 8 - 3.0/3820=1, 3718/4.9=1 HA2 GLY 110 - HG3 GLU 413 lone 7 81 - 8 - 3.0/3820=1, 3718/5.1=1 HD2 PRO 97 - HG3 GLU 113 lone 6 83 - 8 - 4.7/8250=5 HD2 PRO 97 - HG3 GLU 413 lone 6 83 - 8 - 4.7/8250=5 HD3 PRO 58 - HG3 GLU 413 lone 4 89 - 5 - HD3 PRO 58 - HG3 GLU 113 lone 4 89 - 5 - HA LYS 80 - HG3 GLU 413 lone 4 99 - 4 - HA LYS 80 - HG3 GLU 113 lone 4 99 - 4 - HA VAL 104 - HG3 GLU 113 lone 3 100 - 3 - HA VAL 104 - HG3 GLU 413 lone 3 100 - 3 - HA3 GLY 94 - HG3 GLU 113 lone 1 97 - 1 - HA3 GLY 94 - HG3 GLU 413 lone 1 97 - 1 - HD2 PRO 126 - HG3 GLU 113 lone 1 73 - 1 - HD2 PRO 126 - HG3 GLU 413 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 - 3854=9, 490/1.8=8...(33) HD3 PRO 112 - HB3 GLU 413 OK 26 99 - 26 - 3816/4.0=3, ~3771=2...(12) HD3 PRO 112 - HB3 GLU 113 OK 24 99 - 25 - 3816/4.0=2, ~3771=2...(11) HD3 PRO 112 - HB2 ARG 374 OK 15 72 - 21 - 3761/3.0=2, ~2651=2...(8) HD3 PRO 112 - HB2 ARG 74 OK 15 72 - 21 - 3761/3.0=2, ~2651=2...(7) HA ARG 66 - HB3 GLU 113 lone 10 100 - 10 - 3.0/3830=2, ~3831=1 HA ARG 66 - HB3 GLU 413 lone 9 100 - 9 - 3.0/3830=2, ~3831=1 HA LEU 62 - HB3 GLU 413 poor 9 89 - 10 - 1429/3.0=1, 1431/3.0=1 HA LEU 62 - HB3 GLU 113 lone 9 89 - 10 - 1429/3.0=1, 1431/3.0=1 HA2 GLY 110 - HB3 GLU 113 poor 9 81 - 11 - 3.0/3827=2, 3718/4.0=2 HA2 GLY 110 - HB3 GLU 413 poor 9 81 - 11 - 3718/4.0=2, 3.0/3827=2 HA GLU 113 - HB3 GLU 381 poor 8 47 - 17 - 490/1.8=2, 3854=2...(8) HA GLU 113 - HB3 GLU 81 poor 8 47 - 17 - 490/1.8=2, 3854=2...(8) HA LYS 80 - HB3 GLU 413 lone 6 99 - 6 - 3.6/3830=3 HA LYS 80 - HB3 GLU 113 lone 6 99 - 6 - 3.6/3830=3 HA LYS 80 - HB3 GLU 381 poor 5 45 - 12 - 2900/3.9=5, 2905/4.3=3 HD3 PRO 58 - HB3 GLU 113 lone 4 89 - 4 - HD3 PRO 58 - HB3 GLU 413 lone 4 89 - 4 - HD2 PRO 97 - HB3 GLU 113 lone 3 83 - 3 - HD2 PRO 97 - HB3 GLU 413 lone 3 83 - 3 - HA GLU 113 - HB2 ARG 374 lone 3 75 - 3 - HA GLU 113 - HB2 ARG 74 lone 3 75 - 3 - HA VAL 104 - HB3 GLU 113 lone 2 100 - 2 - HA VAL 104 - HB3 GLU 413 lone 2 100 - 2 - HA ARG 66 - HB2 ARG 374 lone 2 75 - 2 - HA ARG 66 - HB2 ARG 74 lone 2 75 - 2 - HA LYS 80 - HB3 GLU 81 lone 1 45 - 3 - 2905/4.4=2 HA3 GLY 94 - HB3 GLU 113 lone 1 97 - 1 - HA3 GLY 94 - HB3 GLU 413 lone 1 97 - 1 - HA ARG 66 - HB3 GLU 381 lone 1 47 - 2 - HA ARG 66 - HB3 GLU 81 lone 1 47 - 2 - HD2 PRO 97 - HB2 ARG 374 lone 1 56 - 2 - HD2 PRO 97 - HB2 ARG 74 lone 1 56 - 2 - HD2 PRO 126 - HB2 ARG 374 lone 1 48 - 2 - HD2 PRO 126 - HB2 ARG 74 lone 1 48 - 2 - HD2 PRO 126 - HB3 GLU 413 lone 1 73 - 1 - HD2 PRO 126 - HB3 GLU 113 lone 1 73 - 1 - HA LEU 62 - HB2 ARG 374 lone 1 61 - 1 - HA LEU 62 - HB2 ARG 74 lone 1 61 - 1 - HD3 PRO 58 - HB3 GLU 381 lone 1 37 - 2 - HD3 PRO 58 - HB3 GLU 81 lone 1 37 - 2 - HA3 GLY 94 - HB2 ARG 74 lone 0 70 - 1 - HD3 PRO 112 - HB3 GLU 81 lone 1 45 - 1 - HD3 PRO 112 - HB3 GLU 381 lone 1 45 - 1 - HA3 GLY 94 - HB2 ARG 374 lone 0 70 - 1 - HA2 GLY 110 - HB2 ARG 374 lone 0 54 - 1 - HA2 GLY 110 - HB2 ARG 74 lone 0 54 - 1 - HA LYS 80 - HB2 ARG 374 lone 0 72 - 0 - HA LYS 80 - HB2 ARG 74 lone 0 72 - 0 - HD3 PRO 58 - HB2 ARG 374 lone 0 61 - 1 - HD3 PRO 58 - HB2 ARG 74 lone 0 61 - 1 - HA VAL 104 - HB2 ARG 374 lone 0 75 - 0 - HA VAL 104 - HB2 ARG 74 lone 0 75 - 0 - HD2 PRO 126 - HB3 GLU 381 lone 0 28 - 1 - HD2 PRO 126 - HB3 GLU 81 lone 0 28 - 1 - HA2 GLY 110 - HB3 GLU 81 lone 0 32 - 1 - HA2 GLY 110 - HB3 GLU 381 lone 0 32 - 1 - HA VAL 104 - HB3 GLU 381 lone 0 47 - 1 - HA VAL 104 - HB3 GLU 81 lone 0 47 - 1 - HA3 GLY 94 - HB3 GLU 81 lone 0 43 - 0 - HA3 GLY 94 - HB3 GLU 381 lone 0 43 - 0 - HA LEU 62 - HB3 GLU 381 lone 0 37 - 1 - HD2 PRO 97 - HB3 GLU 81 lone 0 33 - 1 - HA LEU 62 - HB3 GLU 81 lone 0 37 - 1 - HD2 PRO 97 - HB3 GLU 381 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): 6 out of 18 assignments used, quality = 0.93: * HA GLU 114 + HG2 GLU 114 OK 74 100 - 74 - 4.0=62, 3.0/3869=10...(6) HA GLU 114 + HG2 GLU 414 OK 46 100 - 46 - 504=8, 3.0/3869=8...(12) HD2 PRO 58 + HG2 GLU 414 OK 23 100 - 23 - 509/2.5=3, 1446/1.8=3...(12) HD2 PRO 58 + HG2 GLU 114 OK 23 100 - 23 - 509/2.5=3, 1446/1.8=3...(11) HA GLU 85 + HG2 GLU 414 OK 11 93 - 12 - 326=3, 325/1.8=2...(4) HA GLU 85 + HG2 GLU 114 OK 11 93 - 12 - 326=3, 325/1.8=2...(4) 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 LEU 68 - HG2 GLU 114 lone 2 83 - 2 - HA LEU 68 - HG2 GLU 414 lone 2 83 - 2 - HA ALA 63 - HG2 GLU 414 lone 1 93 - 1 - HA ALA 63 - HG2 GLU 114 lone 1 93 - 1 - HA ALA 42 - HG2 GLU 114 lone 1 63 - 1 - HA2 GLY 39 - HG2 GLU 414 lone 1 71 - 1 - HA2 GLY 39 - HG2 GLU 114 lone 1 71 - 1 - HA ALA 42 - HG2 GLU 414 lone 1 63 - 1 - Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 4 out of 36 assignments used, quality = 0.92: * HA GLU 114 + HG3 GLU 114 OK 77 100 - 77 - 4.0=64, 1444/1.8=13...(7) HA GLU 114 + HG3 GLU 414 OK 46 100 - 47 - 1444/1.8=8, 509/2.5=6...(13) HD2 PRO 58 + HG3 GLU 414 OK 22 100 - 23 - 1444/1.8=4, 509/2.5=3...(11) HD2 PRO 58 + HG3 GLU 114 OK 22 100 - 22 - 1444/1.8=4, 509/2.5=3...(11) HA TYR 52 - QG GLU 54 OK 17 92 - 19 - 3.7/2191=7, 5.7/2190=4...(6) HA TYR 52 - QG GLU 354 OK 17 92 - 19 - 3.7/2191=7, 5.7/2190=4...(6) HD2 PRO 58 - QG GLU 354 OK 15 99 - 15 - 1.8/2188=2, ~102=2...(8) HD2 PRO 58 - QG GLU 54 OK 15 99 - 15 - 1.8/2188=2, ~102=2...(7) HA GLU 85 - HG3 GLU 414 poor 9 93 - 10 - 325=2, 326/1.8=2...(4) HA GLU 85 - HG3 GLU 114 poor 9 93 - 10 - 325=2, 326/1.8=2...(4) HA LEU 96 - HG3 GLU 414 lone 6 81 - 7 - 3.0/3876=1 HA LEU 96 - HG3 GLU 114 lone 6 81 - 7 - 3.0/3876=1 HA TYR 52 - HG3 GLU 414 lone 5 93 - 6 - 3.7/2191=1, 5.7/2190=1 HA TYR 52 - HG3 GLU 114 lone 5 93 - 5 - 3.7/2191=2, 5.7/2190=1 HA GLU 114 - QG GLU 354 lone 3 99 - 3 - HA GLU 114 - QG GLU 54 lone 3 99 - 3 - HA LEU 96 - QG GLU 354 lone 3 79 - 3 - HA LEU 96 - QG GLU 54 lone 3 79 - 3 - HA LEU 68 - HG3 GLU 114 lone 2 83 - 2 - HA LEU 68 - HG3 GLU 414 lone 2 83 - 2 - HA2 GLY 39 - QG GLU 354 lone 1 69 - 2 - HA2 GLY 39 - QG GLU 54 lone 1 69 - 2 - HA2 GLY 39 - HG3 GLU 414 lone 1 71 - 2 - HA2 GLY 39 - HG3 GLU 114 lone 1 71 - 2 - HA ALA 63 - HG3 GLU 414 lone 1 93 - 1 - HA ALA 63 - HG3 GLU 114 lone 1 93 - 1 - HA ALA 63 - QG GLU 54 lone 1 92 - 1 - HA ALA 63 - QG GLU 354 lone 1 92 - 1 - HA GLU 85 - QG GLU 354 lone 1 92 - 1 - HA GLU 85 - QG GLU 54 lone 1 92 - 1 - HA LEU 68 - QG GLU 54 lone 1 81 - 1 - HA LEU 68 - QG GLU 354 lone 1 81 - 1 - HA ALA 42 - HG3 GLU 114 lone 1 63 - 1 - HA ALA 42 - QG GLU 54 lone 1 61 - 1 - HA ALA 42 - QG GLU 354 lone 1 61 - 1 - HA ALA 42 - HG3 GLU 414 lone 1 63 - 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): 3 out of 18 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 - 100 - 3.3=100 QG GLU 125 + HA GLU 425 OK 74 100 - 75 - 1462=17, 2.5/4066=11...(25) HB2 PRO 126 + HA GLU 125 OK 53 99 - 54 - 3.0/4082=27, 3.0/4083=19...(9) HB2 PRO 126 - HA GLU 425 OK 39 99 - 40 - 3.0/4082=10, 3.0/4083=7...(13) HG2 PRO 97 - HA GLU 425 poor 10 83 - 12 - ~3417=6, ~606=1, 2.3/1453=1 HG2 PRO 97 - HA GLU 125 poor 10 83 - 12 - ~3417=6, ~606=1, 2.3/1453=1 HB VAL 88 - HA GLU 425 lone 7 85 - 8 - 580/4.8=2, 358/3.8=1, 586/3.8=1 HB VAL 88 - HA GLU 125 lone 7 85 - 8 - 580/4.8=2, 358/3.8=1, 586/3.8=1 HG2 GLU 41 - HA GLU 425 lone 4 96 - 4 - HG2 GLU 41 - HA GLU 125 lone 3 96 - 4 - 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 - QB GLN 107 - HA GLU 125 lone 2 100 - 1 - QB GLN 107 - HA GLU 425 lone 1 100 - 1 - 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 70 100 - 70 - 4066=14, 1.8/1457=11...(23) HB3 GLN 101 - HA GLU 425 OK 15 92 - 16 - 4066=2, 1.8/1457=2...(4) HB3 GLN 101 - HA GLU 125 OK 14 92 - 15 - 4066=2, 1.8/1457=2...(4) QB ARG 46 - HA GLU 425 lone 7 97 - 8 - 2.3/1459=6 QB ARG 46 - HA GLU 125 lone 7 97 - 8 - 2.3/1459=6 HB3 GLU 81 - HA GLU 425 lone 3 100 - 3 - ~2918=1 HG LEU 118 - HA GLU 425 lone 3 100 - 3 - HG LEU 118 - HA GLU 125 lone 3 100 - 3 - HB2 ARG 74 - HA GLU 425 lone 3 93 - 4 - HB2 ARG 74 - HA GLU 125 lone 3 93 - 3 - HB3 GLU 81 - HA GLU 125 lone 3 100 - 3 - HG LEU 122 - HA GLU 425 lone 3 100 - 2 - HG LEU 122 - HA GLU 125 lone 2 100 - 2 - HB3 PRO 112 - HA GLU 425 lone 1 65 - 2 - HB3 PRO 112 - HA GLU 125 lone 1 65 - 2 - HB2 LEU 93 - HA GLU 125 lone 1 100 - 1 - HB2 LEU 93 - HA GLU 425 lone 1 100 - 1 - HB3 ARG 103 - HA GLU 425 lone 1 85 - 1 - HB3 ARG 103 - HA GLU 125 lone 1 85 - 1 - HB2 LEU 65 - HA GLU 425 lone 1 97 - 1 - HB2 LEU 65 - HA GLU 125 lone 1 97 - 1 - HB3 GLU 113 - HA GLU 425 lone 1 89 - 1 - HB3 GLU 113 - HA GLU 125 lone 1 89 - 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 HB2 GLU 125 + HA GLU 425 OK 83 100 - 84 - 2.5/1462=15, 1.8/4066=14...(24) QG PRO 126 + HA GLU 125 OK 62 98 - 63 - 2.2/4082=32, 2.2/4083=23...(13) QG PRO 126 + HA GLU 425 OK 47 98 - 48 - 2.2/4082=11, 2.2/4083=8...(16) HB3 PRO 58 - HA GLU 425 OK 35 90 - 39 - 2.3/2159=4, 1.8/119=3...(20) HB3 PRO 58 - HA GLU 125 OK 35 90 - 38 - 2.3/2159=4, 1.8/119=3...(20) HB2 GLN 101 - HA GLU 425 OK 23 100 - 22 - 1.8/1452=3, 1457=3...(9) HB2 GLN 101 - HA GLU 125 OK 22 100 - 22 - 1.8/1452=3, 1457=2...(9) HB3 PRO 97 - HA GLU 425 OK 20 73 - 27 - ~1331=10, ~3417=9...(6) HB3 PRO 97 - HA GLU 125 OK 19 73 - 26 - ~1331=10, ~3417=9...(6) HG3 GLN 101 - HA GLU 425 OK 18 99 - 18 - 3.0/1452=2, 3.0/1457=2...(8) HG3 GLN 101 - HA GLU 125 OK 18 99 - 17 - 3.0/1452=2, 3.0/1457=2...(6) HB2 GLU 41 - HA GLU 425 lone 7 99 - 7 - 1059/4.8=1 HB2 GLU 41 - HA GLU 125 lone 7 99 - 7 - 1059/4.8=1 HG LEU 68 - HA GLU 125 lone 2 85 - 2 - HG LEU 68 - HA GLU 425 lone 2 85 - 2 - QB GLU 99 - HA GLU 425 lone 2 95 - 2 - QB GLU 99 - HA GLU 125 lone 1 95 - 2 - QG PRO 38 - HA GLU 425 lone 1 95 - 1 - QG PRO 38 - HA GLU 125 lone 1 95 - 1 - 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 60 100 - 61 - 4066/1.8=10, 1462/2.5=9...(24) HA PRO 58 - HB2 GLU 125 OK 15 81 - 18 - 4066/1.8=3, 1462/2.5=2...(10) HA PRO 58 - HB2 GLU 425 OK 15 81 - 18 - 4066/1.8=3, 1462/2.5=2...(10) HA GLU 125 - HB2 GLN 401 OK 11 84 - 13 - 1452/1.8=2, 2.9/4072=1 HA GLU 125 - HB2 GLN 101 OK 11 84 - 13 - 1452/1.8=2, 2.9/4072=1 HA PRO 58 - HB2 GLN 401 lone 5 62 - 9 - ~8256=1 HA PRO 58 - HB2 GLN 101 lone 5 62 - 9 - 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 0 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: QD ARG 46 - HA GLU 425 lone 3 71 - 4 - 2.3/1452=1 QD ARG 46 - HA GLU 125 lone 3 71 - 4 - 2.3/1452=1 HB2 PHE 47 - HA GLU 425 lone 1 99 - 1 - HB2 PHE 47 - HA GLU 125 lone 1 99 - 1 - HB2 PHE 50 - HA GLU 425 lone 1 83 - 1 - HB2 PHE 50 - HA GLU 125 lone 1 83 - 1 - HD2 ARG 108 - HA GLU 125 lone 1 99 - 1 - HD2 ARG 108 - HA GLU 425 lone 1 99 - 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 - 3.3=100 HA GLU 125 + QG GLU 425 OK 71 100 - 72 - 1451=11, 4066/2.5=10...(25) HA PRO 58 - QG GLU 125 OK 16 81 - 20 - 4066/2.5=3, 1457/2.5=3...(8) HA PRO 58 - QG GLU 425 OK 16 81 - 19 - 4066/2.5=3, 1457/2.5=3...(8) HA GLU 125 - HG3 GLU 376 lone 2 83 - 2 - HA GLU 125 - HG3 GLU 76 lone 2 83 - 2 - HA PRO 58 - HG3 GLU 376 lone 1 60 - 2 - HA PRO 58 - HG3 GLU 76 lone 1 60 - 2 - HA ASP 120 - QG GLU 125 lone 1 68 - 1 - HA ASP 120 - QG GLU 425 lone 0 68 - 1 - HA ASP 120 - HG3 GLU 376 lone 0 50 - 1 - HA ASP 120 - HG3 GLU 76 lone 0 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 60 100 - 61 - 1473=11, 94/1.8=8...(23) HA THR 56 + HB3 GLU 353 OK 47 83 - 57 - 3.2/2081=8, 3.0/816=7...(22) HA THR 56 + HB3 GLU 53 OK 47 83 - 57 - 3.2/2081=8, 3.0/816=7...(22) HA ALA 117 - HB3 GLU 353 lone 9 99 - 9 - 1473=2, 94/1.8=1, 95/2.5=1 HA ALA 117 - HB3 GLU 53 lone 9 99 - 9 - 1473=2, 94/1.8=1, 95/2.5=1 HA GLU 53 - HG2 ARG 378 lone 8 78 - 10 - ~2834=2, 1473=1, 3899/3.0=1 HA GLU 53 - HG2 ARG 78 lone 8 78 - 10 - ~2834=2, 1473=1, 3899/3.0=1 HA2 GLY 57 - HB3 GLU 353 poor 7 71 - 10 - ~823=2, 2129/4.0=2...(5) HA2 GLY 57 - HB3 GLU 53 poor 7 71 - 10 - ~823=2, 2129/3.8=2...(5) HA GLU 60 - HB3 GLU 353 lone 5 97 - 5 - 8132/4.7=1 HA GLU 60 - HB3 GLU 53 lone 5 97 - 5 - 8132/4.7=1 HA ALA 117 - HG2 ARG 378 lone 3 75 - 4 - HA ALA 117 - HG2 ARG 78 lone 3 75 - 4 - HA3 GLY 39 - HG2 ARG 378 lone 2 54 - 4 - ~642=1 HA3 GLY 39 - HG2 ARG 78 lone 2 54 - 4 - ~642=1 HA GLU 67 - HB3 GLU 53 lone 2 81 - 2 - HA GLU 67 - HB3 GLU 353 lone 1 81 - 2 - HA GLU 60 - HG2 ARG 378 lone 1 73 - 2 - HA GLU 60 - HG2 ARG 78 lone 1 73 - 2 - HA3 GLY 39 - HB3 GLU 353 lone 1 78 - 1 - HA3 GLY 39 - HB3 GLU 53 lone 1 78 - 1 - HA THR 56 - HG2 ARG 378 lone 1 58 - 1 - HA THR 56 - HG2 ARG 78 lone 1 58 - 1 - HA GLU 67 - HG2 ARG 378 lone 0 56 - 1 - HA GLU 67 - HG2 ARG 78 lone 0 56 - 1 - HA2 GLY 57 - HG2 ARG 378 lone 0 48 - 0 - HA2 GLY 57 - HG2 ARG 78 lone 0 48 - 0 - 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 52 100 - 52 - 94=9, 1473/1.8=7...(23) HA THR 56 - HB2 GLU 53 OK 39 83 - 47 - 3.2/2082=7, 96/2.5=4...(18) HA THR 56 - HB2 GLU 353 OK 39 83 - 47 - 3.2/2082=7, 96/2.5=5...(18) HA GLU 67 - QB ARG 70 poor 9 64 - 13 - 2481/4.0=3, 2593/3.2=2...(6) HA GLU 67 - QB ARG 370 poor 8 64 - 12 - 2481/4.0=2, 2593/3.3=2...(5) HA ALA 117 - HB2 GLU 353 lone 7 99 - 7 - 94=1, 1473/1.8=1 HA ALA 117 - HB2 GLU 53 lone 7 99 - 7 - 94=1, 1473/1.8=1 HA GLU 53 - QB ARG 70 lone 7 87 - 8 - 94=2, 2593/3.2=1 HA GLU 53 - QB ARG 370 lone 7 87 - 8 - 94=2, 2593/3.3=1 HA2 GLY 57 - HB2 GLU 353 lone 6 71 - 9 - ~823=2, 2129/4.0=1...(4) HA2 GLY 57 - HB2 GLU 53 lone 6 71 - 8 - ~823=2, 2129/3.8=1...(4) HA GLU 60 - QB ARG 370 lone 5 82 - 6 - HA GLU 60 - QB ARG 70 lone 5 82 - 6 - HA GLU 60 - HB2 GLU 353 lone 4 97 - 4 - 8132/4.7=1 HA GLU 60 - HB2 GLU 53 lone 4 97 - 4 - 8132/4.7=1 HA ALA 117 - QB ARG 70 lone 3 84 - 4 - HA ALA 117 - QB ARG 370 lone 3 84 - 4 - HA GLU 67 - HB2 GLU 53 lone 1 81 - 2 - HA GLU 67 - HB2 GLU 353 lone 1 81 - 2 - HA3 GLY 39 - QB ARG 370 lone 1 62 - 2 - HA3 GLY 39 - QB ARG 70 lone 1 62 - 2 - HA THR 56 - QB ARG 370 lone 1 66 - 1 - HA THR 56 - QB ARG 70 lone 1 66 - 1 - HA3 GLY 39 - HB2 GLU 353 lone 1 78 - 1 - HA3 GLY 39 - HB2 GLU 53 lone 1 78 - 1 - HA2 GLY 57 - QB ARG 370 lone 1 55 - 1 - HA2 GLY 57 - QB ARG 70 lone 1 55 - 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 62 100 - 63 - 1471=9, 1.8/94=9...(23) HB3 GLU 53 - HA ALA 417 lone 10 99 - 10 - 1471=1, 1.8/94=1, 2.5/95=1 HB3 GLU 53 - HA ALA 117 lone 10 99 - 10 - 1471=1, 1.8/94=1, 2.5/95=1 HG2 ARG 78 - HA GLU 353 poor 8 78 - 10 - ~2834=2, 1471=1, 3.0/3899=1 HG2 ARG 78 - HA GLU 53 poor 8 78 - 10 - ~2834=2, 1471=1, 3.0/3899=1 QB ARG 48 - HA GLU 353 lone 5 99 - 5 - 1992/3.0=3 QB ARG 48 - HA GLU 53 lone 5 99 - 5 - 1992/3.0=3 HG LEU 86 - HA GLU 353 lone 4 92 - 4 - ~2079=1 HG LEU 86 - HA GLU 53 lone 4 92 - 4 - ~2079=1 HB3 GLU 41 - HA GLU 53 lone 3 100 - 3 - 4.6/3903=2 HB3 GLU 41 - HA GLU 353 lone 3 100 - 3 - 4.6/3903=2 HG2 ARG 78 - HA ALA 417 lone 3 75 - 4 - HG2 ARG 78 - HA ALA 117 lone 3 75 - 4 - HB2 LEU 86 - HA GLU 353 lone 2 68 - 3 - HB2 LEU 86 - HA GLU 53 lone 2 68 - 3 - QE MET 83 - HA ALA 417 lone 2 85 - 2 - QE MET 83 - HA ALA 117 lone 2 85 - 2 - QE MET 83 - HA GLU 353 lone 2 89 - 2 - QE MET 83 - HA GLU 53 lone 2 89 - 2 - HB ILE 100 - HA GLU 353 lone 1 73 - 1 - HB ILE 100 - HA GLU 53 lone 1 73 - 1 - HG LEU 87 - HA ALA 417 lone 1 83 - 1 - HG LEU 87 - HA ALA 117 lone 1 83 - 1 - QB ARG 48 - HA ALA 417 lone 1 96 - 1 - QB ARG 48 - HA ALA 117 lone 1 96 - 1 - HB3 GLU 41 - HA ALA 117 lone 1 98 - 1 - HB3 GLU 41 - HA ALA 417 lone 1 98 - 1 - HB3 ARG 74 - HA GLU 53 lone 1 99 - 1 - HB3 ARG 74 - HA GLU 353 lone 1 99 - 1 - HG LEU 87 - HA GLU 353 lone 1 87 - 1 - HG LEU 87 - HA GLU 53 lone 1 87 - 1 - HB ILE 100 - HA ALA 417 lone 1 70 - 1 - HB ILE 100 - HA ALA 117 lone 1 70 - 1 - HG LEU 86 - HA ALA 417 lone 1 89 - 1 - HG LEU 86 - HA ALA 117 lone 1 89 - 1 - HB3 ARG 124 - HA GLU 53 lone 1 99 - 1 - HB3 ARG 124 - HA GLU 353 lone 1 99 - 1 - HB2 LEU 86 - HA ALA 417 lone 1 65 - 1 - HB2 LEU 86 - HA ALA 117 lone 1 65 - 1 - HB3 ARG 74 - HA ALA 417 lone 1 97 - 1 - HB3 ARG 74 - HA ALA 117 lone 1 97 - 1 - HG LEU 84 - HA GLU 53 lone 0 63 - 1 - HG LEU 84 - HA GLU 353 lone 0 63 - 1 - HB2 ARG 108 - HA GLU 353 lone 0 65 - 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 - HB2 ARG 108 - HA ALA 417 lone 0 62 - 1 - HB2 ARG 108 - HA ALA 117 lone 0 62 - 1 - HG LEU 84 - HA ALA 417 lone 0 60 - 0 - HG LEU 84 - HA ALA 117 lone 0 60 - 0 - Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 2 out of 16 assignments used, quality = 0.78: QD PRO 38 + HA ASP 37 OK 55 100 - 55 - 3.5=41, 2.0/1522=7...(6) QD PRO 38 + HA ASP 337 OK 50 100 - 50 - 1521=22, 2.0/1522=7...(17) HA LEU 89 - HA ASP 337 lone 1 100 - 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 0 99 - 0 - HA ALA 115 - HA ASP 37 lone 0 99 - 0 - HA GLN 82 - HA ASP 37 lone 0 78 - 0 - HA GLN 82 - HA ASP 337 lone 0 78 - 0 - QA GLY 106 - HA ASP 37 lone 0 81 - 0 - QA GLY 106 - HA ASP 337 lone 0 81 - 0 - HA GLN 59 - HA ASP 337 lone 0 71 - 0 - HA GLN 59 - HA ASP 37 lone 0 71 - 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 90 98 - 92 - 4.3=82, 1521/3.0=22...(11) QD PRO 38 + HB3 ASP 337 OK 68 98 - 69 - 1521/3.0=19, 1530=17...(13) HD2 PRO 98 - HB3 ASP 37 lone 2 81 - 3 - HD2 PRO 98 - HB3 ASP 337 lone 2 81 - 3 - HA LEU 65 - HB3 ASP 37 lone 1 100 - 1 - HA LEU 65 - HB3 ASP 337 lone 1 100 - 1 - HA ALA 116 - HB3 ASP 37 lone 1 99 - 1 - HA ALA 116 - HB3 ASP 337 lone 1 99 - 1 - HA LEU 89 - HB3 ASP 37 lone 1 89 - 1 - HA LEU 89 - HB3 ASP 337 lone 1 89 - 1 - HA ALA 115 - HB3 ASP 37 lone 1 87 - 1 - HA ALA 115 - HB3 ASP 337 lone 1 87 - 1 - 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 61 100 - 61 - 1139=19, 1482/1.8=13...(14) 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 - 33 - 1479=12, 3.0/1482=5...(10) HB3 PHE 50 - HB2 ASP 337 lone 0 90 - 0 - HB3 PHE 50 - HB2 ASP 37 lone 0 90 - 0 - HD3 ARG 44 - HB2 ASP 337 lone 0 78 - 0 - HD3 ARG 44 - HB2 ASP 37 lone 0 78 - 0 - HB2 CYS 69 - HB2 ASP 37 lone 0 60 - 0 - HB2 CYS 69 - HB2 ASP 337 lone 0 60 - 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 33 99 - 34 - 1478=12, 3.0/1139=5...(10) HB2 ASP 120 - HB3 ASP 337 lone 1 87 - 1 - HB2 ASP 120 - HB3 ASP 37 lone 1 87 - 1 - HD3 ARG 78 - HB3 ASP 337 lone 0 93 - 1 - HD3 ARG 78 - HB3 ASP 37 lone 0 93 - 1 - QB TYR 52 - HB3 ASP 37 lone 0 100 - 0 - QB TYR 52 - HB3 ASP 337 lone 0 100 - 0 - HB3 TRP 72 - HB3 ASP 37 lone 0 76 - 0 - HB3 TRP 72 - HB3 ASP 337 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 63 100 - 63 - 1138=17, 1139/1.8=14...(14) Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 4.80 A): 4 out of 28 assignments used, quality = 0.98: HB3 PRO 38 + HB3 ASP 37 OK 72 99 - 72 - 2.9/1476=21, ~1497=15...(11) HB3 PRO 38 + HB3 ASP 337 OK 68 99 - 69 - 2.9/1476=16, 4.0/643=13...(11) QG PRO 38 + HB3 ASP 37 OK 51 65 - 78 - 2.0/1476=24, ~1497=18...(11) QG PRO 38 + HB3 ASP 337 OK 48 65 - 74 - 2.0/1476=18, ~1521=16...(11) QG PRO 126 - HB3 ASP 37 lone 8 100 - 8 - 2.2/1484=5 QG PRO 126 - HB3 ASP 337 lone 8 100 - 8 - 2.2/1484=5 HG3 PRO 97 - HB3 ASP 337 lone 4 65 - 7 - 1.8/1484=5 HG3 PRO 97 - HB3 ASP 37 lone 4 65 - 7 - 1.8/1484=5 HB2 GLU 125 - HB3 ASP 37 lone 4 93 - 4 - 2.5/1484=3 HB2 GLU 125 - HB3 ASP 337 lone 4 93 - 4 - 2.5/1484=3 HB3 PRO 58 - HB3 ASP 337 lone 3 100 - 3 - 8252/4.4=1 HB3 PRO 58 - HB3 ASP 37 lone 3 100 - 3 - 8252/4.3=1 HB2 GLU 41 - HB3 ASP 37 lone 2 81 - 3 - 3.0/1484=2 HB2 GLU 41 - HB3 ASP 337 lone 2 81 - 3 - 3.0/1484=2 HB2 GLN 101 - HB3 ASP 37 lone 1 90 - 1 - HB2 GLN 101 - HB3 ASP 337 lone 1 90 - 1 - HG3 PRO 98 - HB3 ASP 337 lone 1 60 - 2 - HG3 PRO 98 - HB3 ASP 37 lone 1 60 - 2 - HB2 PRO 112 - HB3 ASP 37 lone 1 71 - 1 - HB2 PRO 112 - HB3 ASP 337 lone 1 71 - 1 - HG3 GLN 101 - HB3 ASP 337 lone 1 83 - 1 - HG3 GLN 101 - HB3 ASP 37 lone 1 83 - 1 - QB GLN 105 - HB3 ASP 37 lone 1 78 - 1 - QB GLN 105 - HB3 ASP 337 lone 1 78 - 1 - QB PRO 75 - HB3 ASP 337 lone 1 90 - 1 - QB PRO 75 - HB3 ASP 37 lone 1 90 - 1 - QB GLU 99 - HB3 ASP 337 lone 1 65 - 1 - QB GLU 99 - HB3 ASP 37 lone 1 65 - 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: HB2 PRO 126 - HB3 ASP 37 lone 2 98 - 2 - HB2 PRO 126 - HB3 ASP 337 lone 2 98 - 2 - HG2 PRO 97 - HB3 ASP 337 lone 2 85 - 2 - HG2 PRO 97 - HB3 ASP 37 lone 2 85 - 2 - QG GLU 125 - HB3 ASP 37 lone 1 100 - 1 - QG GLU 125 - HB3 ASP 337 lone 1 100 - 1 - HG2 GLU 41 - HB3 ASP 37 lone 1 95 - 1 - HG2 GLU 41 - HB3 ASP 337 lone 1 95 - 1 - HB2 GLN 64 - HB3 ASP 337 lone 1 83 - 1 - HB2 GLN 64 - HB3 ASP 37 lone 1 83 - 1 - QB GLN 107 - HB3 ASP 337 lone 1 100 - 1 - QB GLN 107 - HB3 ASP 37 lone 1 100 - 1 - HG3 GLU 76 - HB3 ASP 37 lone 0 85 - 1 - HG3 GLU 76 - HB3 ASP 337 lone 0 85 - 1 - HB VAL 88 - HB3 ASP 37 lone 0 83 - 1 - HB VAL 88 - HB3 ASP 337 lone 0 83 - 1 - HB2 LEU 87 - HB3 ASP 337 lone 0 73 - 1 - HB2 LEU 87 - HB3 ASP 37 lone 0 73 - 1 - Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 4 out of 14 assignments used, quality = 0.61: HA ALA 117 + HB3 ASP 420 OK 31 97 - 32 - 1492/1.8=11, 2.1/1487=6...(8) HA ALA 117 + HB3 ASP 120 OK 30 97 - 31 - 1492/1.8=11, 2.1/1487=6...(7) HA GLU 67 + HB3 ASP 420 OK 10 85 - 12 - 4.1/8243=4, 1492/1.8=2...(5) HA GLU 67 + HB3 ASP 120 OK 10 85 - 12 - 4.1/8243=4, 1492/1.8=2...(5) HA GLU 53 - HB3 ASP 420 lone 7 100 - 7 - 1492/1.8=3, 3905/4.1=1, 3899=1 HA GLU 53 - HB3 ASP 120 lone 7 100 - 6 - 1492/1.8=3, 3905/4.1=1, 3899=1 HA3 GLY 39 - HB3 ASP 420 lone 3 83 - 3 - 619/4.4=1 HA3 GLY 39 - HB3 ASP 120 lone 2 83 - 3 - 619/4.3=1 HA GLU 60 - HB3 ASP 420 lone 2 99 - 2 - HA GLU 60 - HB3 ASP 120 lone 2 99 - 2 - HA THR 56 - HB3 ASP 420 lone 1 78 - 2 - HA THR 56 - HB3 ASP 120 lone 1 78 - 2 - HA2 GLY 57 - HB3 ASP 420 lone 1 76 - 1 - HA2 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 = 0.69: HB VAL 119 + HB3 ASP 420 OK 36 81 - 45 - 4.4/1494=10, 1489/1.8=9...(8) HB VAL 119 + HB3 ASP 120 OK 32 81 - 40 - 4.4/1494=13, 1489/1.8=8...(8) HG3 GLU 67 + HB3 ASP 420 OK 16 100 - 16 - 8244/1.8=4, 2452=3...(4) HG3 GLU 67 + HB3 ASP 120 OK 16 100 - 16 - 8244/1.8=4, 2452=3...(4) HG2 PRO 40 - HB3 ASP 420 lone 6 87 - 7 - 1317/4.4=2, 1489/1.8=2 HG2 PRO 40 - HB3 ASP 120 lone 6 87 - 7 - 1317/4.3=2, 1489/1.8=1 HG3 GLU 113 - HB3 ASP 420 lone 5 71 - 7 - 8244/1.8=6 HG3 GLU 113 - HB3 ASP 120 lone 5 71 - 7 - 8244/1.8=6 HB2 PRO 38 - HB3 ASP 420 lone 4 87 - 5 - 1489/1.8=1 HB2 PRO 38 - HB3 ASP 120 lone 4 87 - 4 - 1489/1.8=1 HG2 PRO 58 - HB3 ASP 420 lone 3 96 - 3 - HG2 PRO 58 - HB3 ASP 120 lone 3 96 - 3 - HG3 GLU 81 - HB3 ASP 120 lone 3 60 - 5 - 8244/1.8=2, 5.0/1055=2 HG3 GLU 81 - HB3 ASP 420 lone 3 60 - 4 - 8244/1.8=2, 5.0/1055=1 QG GLU 54 - HB3 ASP 420 lone 2 92 - 2 - QG GLU 54 - HB3 ASP 120 lone 2 92 - 2 - HB2 LEU 89 - HB3 ASP 420 lone 1 89 - 2 - HB2 LEU 89 - HB3 ASP 120 lone 1 89 - 1 - HG3 GLU 114 - HB3 ASP 420 lone 1 81 - 2 - HB2 MET 83 - HB3 ASP 420 lone 1 60 - 2 - 8244/1.8=1 HB2 MET 83 - HB3 ASP 120 lone 1 60 - 2 - 8244/1.8=1 HG3 GLU 85 - HB3 ASP 420 lone 1 97 - 1 - HG3 GLU 114 - HB3 ASP 120 lone 1 81 - 1 - HG3 GLU 85 - HB3 ASP 120 lone 1 97 - 1 - Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 4 out of 18 assignments used, quality = 0.81: QB ALA 117 + HB3 ASP 420 OK 45 100 - 46 - 2.1/1485=12, ~1492=9...(8) QB ALA 117 + HB3 ASP 120 OK 44 100 - 45 - 2.1/1485=12, ~1492=9...(8) HB3 LEU 68 + HB3 ASP 120 OK 21 100 - 21 - 1490/1.8=5, 3.1/1488=4...(6) HB3 LEU 68 + HB3 ASP 420 OK 21 100 - 21 - 1490/1.8=5, 3.1/1488=4...(6) HG3 ARG 70 - HB3 ASP 420 lone 6 97 - 6 - 1320/4.4=2, 1490/1.8=1 HG3 ARG 70 - HB3 ASP 120 lone 6 97 - 6 - 1320/4.3=2, 1490/1.8=1 HB2 ARG 44 - HB3 ASP 120 lone 6 90 - 6 - 1490/1.8=1 HB2 ARG 44 - HB3 ASP 420 lone 5 90 - 6 - 1490/1.8=1 QG ARG 108 - HB3 ASP 420 lone 4 97 - 4 - 1320/4.4=2, 1490/1.8=1 QG ARG 108 - HB3 ASP 120 lone 3 97 - 4 - 1320/4.3=2 HB2 LEU 96 - HB3 ASP 420 lone 3 68 - 4 - 3.8/1182=1 HB2 LEU 96 - HB3 ASP 120 lone 3 68 - 4 - 3.8/1182=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 0 60 - 1 - Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 4 out of 10 assignments used, quality = 0.88: QG2 VAL 119 + HB3 ASP 420 OK 55 96 - 58 - 1761/3.0=18, 4.1/1494=14...(8) QG2 VAL 119 + HB3 ASP 120 OK 50 96 - 52 - 4.1/1494=19, 1761/3.0=16...(7) QD2 LEU 68 + HB3 ASP 120 OK 28 100 - 28 - 2507=7, 1491/1.8=5...(7) QD2 LEU 68 + HB3 ASP 420 OK 28 100 - 28 - 2507=7, 1491/1.8=5...(7) ?HB3 LEU 73 - HB3 ASP 420 lone 5 100 - 5 - 1491/1.8=1 HG LEU 65 - HB3 ASP 420 lone 5 99 - 5 - 1491/1.8=1, 806/4.1=1 ?HB3 LEU 73 - HB3 ASP 120 lone 5 100 - 5 - 1491/1.8=1 HG LEU 65 - HB3 ASP 120 lone 5 99 - 5 - 1491/1.8=1, 806/4.1=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): 4 out of 26 assignments used, quality = 0.69: HB VAL 119 + HB2 ASP 420 OK 39 90 - 44 - 4.4/1496=10, 1486/1.8=9...(7) HB VAL 119 + HB2 ASP 120 OK 35 90 - 39 - 4.4/1496=12, 1486/1.8=8...(8) HG3 GLU 67 + HB2 ASP 420 OK 12 100 - 12 - 8243/1.8=5, ~2455=2, 4.1/1492=2 HG3 GLU 67 + HB2 ASP 120 OK 12 100 - 12 - 8243/1.8=5, ~2455=2, 4.1/1492=2 HG2 PRO 40 - HB2 ASP 420 lone 7 95 - 7 - 1317/4.4=2, 1486/1.8=2 HG2 PRO 40 - HB2 ASP 120 lone 6 95 - 6 - 1317/4.3=2, 1486/1.8=1 HG3 GLU 113 - HB2 ASP 120 poor 6 57 - 10 - 3.9/8154=5, 8243/1.8=4 HG3 GLU 113 - HB2 ASP 420 lone 6 57 - 10 - 3.9/8154=5, 8243/1.8=4 HB2 PRO 38 - HB2 ASP 420 lone 5 95 - 6 - 805/4.1=1, 2.9/1529=1 HB2 PRO 38 - HB2 ASP 120 lone 5 95 - 5 - 805/4.1=1, 2.9/1529=1 HG2 PRO 58 - HB2 ASP 420 lone 4 99 - 4 - HG2 PRO 58 - HB2 ASP 120 lone 4 99 - 4 - QG GLU 54 - HB2 ASP 420 lone 2 97 - 2 - QG GLU 54 - HB2 ASP 120 lone 2 97 - 2 - HB2 LEU 89 - HB2 ASP 420 lone 2 96 - 2 - HB2 LEU 89 - HB2 ASP 120 lone 2 96 - 2 - HB2 GLN 64 - HB2 ASP 420 lone 2 60 - 3 - HB2 GLN 64 - HB2 ASP 120 lone 2 60 - 3 - HG3 GLU 114 - HB2 ASP 420 lone 2 90 - 2 - HG3 GLU 114 - HB2 ASP 120 lone 2 90 - 2 - HG3 GLU 85 - HB2 ASP 420 lone 1 100 - 1 - HG3 GLU 85 - HB2 ASP 120 lone 1 100 - 1 - HG2 PRO 97 - HB2 ASP 420 lone 1 57 - 1 - HG2 PRO 97 - HB2 ASP 120 lone 1 57 - 1 - HG3 GLU 76 - HB2 ASP 420 lone 0 57 - 1 - HG3 GLU 76 - HB2 ASP 120 lone 0 57 - 1 - Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.40 A): 4 out of 18 assignments used, quality = 0.80: QB ALA 117 + HB2 ASP 420 OK 41 100 - 42 - 2.1/1492=14, 1487/1.8=10...(7) QB ALA 117 + HB2 ASP 120 OK 40 100 - 41 - 2.1/1492=13, 1487/1.8=10...(7) HB3 LEU 68 + HB2 ASP 120 OK 25 100 - 25 - 1487/1.8=5, 3.1/1491=3...(11) HB3 LEU 68 + HB2 ASP 420 OK 24 100 - 24 - 1487/1.8=5, 3.1/1491=3...(11) HG3 ARG 70 - HB2 ASP 420 lone 6 97 - 7 - 1320/4.4=2, 1487/1.8=1 HG3 ARG 70 - HB2 ASP 120 lone 6 97 - 6 - 1320/4.3=2, 1487/1.8=1 HB2 ARG 44 - HB2 ASP 420 lone 5 90 - 5 - 1487/1.8=1 HB2 ARG 44 - HB2 ASP 120 lone 5 90 - 5 - 1487/1.8=1 QG ARG 108 - HB2 ASP 420 lone 5 97 - 5 - 1320/4.4=2 QG ARG 108 - HB2 ASP 120 lone 4 97 - 4 - 1320/4.3=2 HB2 LEU 96 - HB2 ASP 420 lone 3 68 - 4 - HB2 LEU 96 - HB2 ASP 120 lone 2 68 - 4 - 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): 4 out of 10 assignments used, quality = 0.90: QG2 VAL 119 + HB2 ASP 420 OK 60 96 - 63 - 1761/3.0=18, 4.1/1496=15...(9) QG2 VAL 119 + HB2 ASP 120 OK 55 96 - 58 - 4.1/1496=19, 1761/3.0=17...(9) QD2 LEU 68 + HB2 ASP 120 OK 24 100 - 25 - 2507/1.8=7, 3.1/1490=5...(9) QD2 LEU 68 + HB2 ASP 420 OK 24 100 - 24 - 2507/1.8=6, 3.1/1490=5...(9) HG LEU 65 - HB2 ASP 420 lone 8 99 - 8 - 1488/1.8=1, 806/4.1=1...(4) HG LEU 65 - HB2 ASP 120 lone 7 99 - 7 - 1488/1.8=1, 806/4.1=1...(4) ?HB3 LEU 73 - HB2 ASP 420 lone 6 100 - 6 - 1488/1.8=1 ?HB3 LEU 73 - HB2 ASP 120 lone 6 100 - 6 - 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 = 0.63: HA ALA 117 + HB2 ASP 420 OK 39 97 - 41 - 3900=12, 1485/1.8=11...(10) HA ALA 117 + HB2 ASP 120 OK 39 97 - 40 - 3900=12, 1485/1.8=10...(9) HA GLU 53 - HB2 ASP 420 lone 9 100 - 9 - 3900=3, 1485/1.8=3, 3905/4.1=2 HA GLU 53 - HB2 ASP 120 lone 9 100 - 8 - 3900=3, 1485/1.8=2, 3905/4.1=1 HA GLU 67 - HB2 ASP 420 lone 9 85 - 10 - 1485/1.8=4, 4.1/8244=3 HA GLU 67 - HB2 ASP 120 lone 8 85 - 10 - 1485/1.8=4, 4.1/8244=3 HA3 GLY 39 - HB2 ASP 420 lone 3 83 - 3 - 619/4.4=1 HA3 GLY 39 - HB2 ASP 120 lone 2 83 - 3 - 619/4.3=1 HA GLU 60 - HB2 ASP 420 lone 2 99 - 2 - HA GLU 60 - HB2 ASP 120 lone 2 99 - 2 - HA THR 56 - HB2 ASP 420 lone 1 78 - 2 - HA THR 56 - HB2 ASP 120 lone 1 78 - 2 - HA2 GLY 57 - HB2 ASP 420 lone 1 76 - 1 - HA2 GLY 57 - HB2 ASP 120 lone 1 76 - 1 - Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 2 out of 14 assignments used, quality = 0.90: H GLY 121 + HB3 ASP 120 OK 80 100 - 80 - 4.3=70, 1495/1.8=19...(6) H GLY 121 + HB3 ASP 420 OK 50 100 - 50 - 1495/1.8=11, 3.6/557=11...(7) H ARG 70 - HB3 ASP 420 lone 3 99 - 3 - 1495/1.8=1 H ARG 70 - HB3 ASP 120 lone 3 99 - 3 - 1495/1.8=1 H LEU 73 - HB3 ASP 420 lone 3 76 - 4 - 1495/1.8=1 H LEU 73 - HB3 ASP 120 lone 3 76 - 4 - H VAL 104 - HB3 ASP 420 lone 2 100 - 2 - H VAL 104 - HB3 ASP 120 lone 2 100 - 2 - H GLU 41 - HB3 ASP 420 lone 1 99 - 1 - H GLU 41 - HB3 ASP 120 lone 1 99 - 1 - H ALA 115 - HB3 ASP 420 lone 1 78 - 1 - H ALA 115 - HB3 ASP 120 lone 1 78 - 1 - H GLY 128 - HB3 ASP 420 lone 0 60 - 0 - 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 = 0.83: H ASP 120 + HB3 ASP 120 OK 65 99 - 66 - 4.1=50, 1496/1.8=17...(7) H ASP 120 + HB3 ASP 420 OK 50 99 - 51 - 1496/1.8=14, 3.0/557=10...(10) H ALA 55 - HB3 ASP 420 lone 2 100 - 2 - H ALA 55 - HB3 ASP 120 lone 2 100 - 2 - H ARG 44 - HB3 ASP 120 lone 2 63 - 3 - H ARG 44 - HB3 ASP 420 lone 2 63 - 3 - H ARG 48 - HB3 ASP 420 lone 1 63 - 1 - H ARG 48 - HB3 ASP 120 lone 1 63 - 1 - Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 2 out of 14 assignments used, quality = 0.90: H GLY 121 + HB2 ASP 120 OK 81 100 - 81 - 4.3=71, 1493/1.8=20...(6) H GLY 121 + HB2 ASP 420 OK 49 100 - 49 - 1493/1.8=12, 3.6/554=11...(6) H ARG 70 - HB2 ASP 420 lone 4 99 - 5 - H ARG 70 - HB2 ASP 120 lone 4 99 - 4 - H LEU 73 - HB2 ASP 420 lone 4 76 - 6 - 4.6/8245=3 H LEU 73 - HB2 ASP 120 lone 4 76 - 5 - 4.6/8245=3 H VAL 104 - HB2 ASP 420 lone 2 100 - 2 - H VAL 104 - HB2 ASP 120 lone 2 100 - 2 - H GLU 41 - HB2 ASP 420 lone 2 99 - 2 - H ALA 115 - HB2 ASP 420 lone 2 78 - 2 - H ALA 115 - HB2 ASP 120 lone 2 78 - 2 - H GLU 41 - HB2 ASP 120 lone 2 99 - 1 - H GLY 128 - HB2 ASP 420 lone 1 60 - 1 - H GLY 128 - HB2 ASP 120 lone 1 60 - 1 - Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 2 out of 6 assignments used, quality = 0.86: H ASP 120 + HB2 ASP 120 OK 68 96 - 71 - 4.1=56, 1494/1.8=19...(7) H ASP 120 + HB2 ASP 420 OK 55 96 - 58 - 1494/1.8=15, 3.0/554=10...(11) H ALA 55 - HB2 ASP 420 lone 2 100 - 2 - H ALA 55 - HB2 ASP 120 lone 2 100 - 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 88 100 - 88 - 4.3=74, 1521/3.0=21...(9) QD PRO 38 + HB2 ASP 337 OK 66 100 - 67 - 1521/3.0=19, 1529=15...(11) HA LEU 65 - HB2 ASP 37 lone 2 97 - 2 - HA LEU 65 - HB2 ASP 337 lone 2 97 - 2 - HA ALA 116 - HB2 ASP 337 lone 2 100 - 2 - HA ALA 116 - HB2 ASP 37 lone 2 100 - 2 - HA LEU 89 - HB2 ASP 37 lone 1 99 - 1 - HA LEU 89 - HB2 ASP 337 lone 1 99 - 1 - HA ALA 115 - HB2 ASP 37 lone 1 99 - 1 - HA ALA 115 - HB2 ASP 337 lone 1 99 - 1 - HA GLN 59 - HB2 ASP 337 lone 0 65 - 1 - HA GLN 59 - HB2 ASP 37 lone 0 65 - 1 - QA GLY 106 - HB2 ASP 37 lone 0 76 - 1 - QA GLY 106 - HB2 ASP 337 lone 0 76 - 1 - HA GLN 82 - HB2 ASP 37 lone 0 73 - 0 - HA GLN 82 - HB2 ASP 337 lone 0 73 - 0 - Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 4 out of 28 assignments used, quality = 0.96: HB3 PRO 38 + HB2 ASP 37 OK 63 99 - 64 - 2.9/1497=19, ~1530=13...(10) HB3 PRO 38 + HB2 ASP 337 OK 60 99 - 60 - 2.9/1497=15, ~1522=11...(10) QG PRO 38 + HB2 ASP 37 OK 47 65 - 71 - 2.0/1497=23, ~1476=16...(11) QG PRO 38 + HB2 ASP 337 OK 43 65 - 67 - 2.0/1497=17, ~1521=13...(11) QG PRO 126 - HB2 ASP 37 lone 5 100 - 5 - ~1484=3 QG PRO 126 - HB2 ASP 337 lone 5 100 - 5 - ~1484=3 HG3 PRO 97 - HB2 ASP 337 lone 3 65 - 5 - ~1484=3 HG3 PRO 97 - HB2 ASP 37 lone 3 65 - 5 - ~1484=3 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 337 lone 3 100 - 3 - 8252/4.4=1 HB3 PRO 58 - HB2 ASP 37 lone 3 100 - 3 - 8252/4.3=1 HB2 GLU 41 - HB2 ASP 37 lone 1 81 - 2 - HB2 GLU 41 - HB2 ASP 337 lone 1 81 - 2 - HB2 GLN 101 - HB2 ASP 37 lone 1 90 - 1 - HB2 GLN 101 - HB2 ASP 337 lone 1 90 - 1 - HG3 PRO 98 - HB2 ASP 337 lone 1 60 - 1 - HG3 PRO 98 - HB2 ASP 37 lone 1 60 - 1 - HG3 GLN 101 - HB2 ASP 337 lone 1 83 - 1 - HG3 GLN 101 - HB2 ASP 37 lone 1 83 - 1 - HB2 PRO 112 - HB2 ASP 37 lone 1 71 - 1 - HB2 PRO 112 - HB2 ASP 337 lone 1 71 - 1 - QB GLN 105 - HB2 ASP 37 lone 1 78 - 1 - QB GLN 105 - HB2 ASP 337 lone 1 78 - 1 - QB PRO 75 - HB2 ASP 337 lone 1 90 - 1 - QB PRO 75 - HB2 ASP 37 lone 1 90 - 1 - QB GLU 99 - HB2 ASP 337 lone 0 65 - 1 - QB GLU 99 - HB2 ASP 37 lone 0 65 - 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 + HA3 GLY 339 OK 26 60 - 44 - 114/3.0=15, 1500/1.8=14...(13) HA PRO 97 + HA3 GLY 39 OK 26 60 - 43 - 114/3.0=15, 1500/1.8=13...(12) HA HIS 51 + HA3 GLY 339 OK 10 96 - 11 - 1500/1.8=5, 114/3.0=4 HA HIS 51 + HA3 GLY 39 OK 10 96 - 10 - 1500/1.8=5, 114/3.0=3 Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 4 out of 4 assignments used, quality = 0.60: HA PRO 97 + HA2 GLY 339 OK 29 60 - 49 - 114/3.0=16, 1499/1.8=15...(14) HA PRO 97 + HA2 GLY 39 OK 28 60 - 48 - 114/3.0=16, 1499/1.8=14...(13) HA HIS 51 + HA2 GLY 339 OK 11 96 - 11 - 1499/1.8=6, 114/3.0=4 HA HIS 51 + HA2 GLY 39 OK 11 96 - 11 - 1499/1.8=6, 114/3.0=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 + HA2 GLY 39 OK 94 100 - 94 - 3.7=84, 1506/1.8=19...(16) HD3 PRO 40 + HA2 GLY 339 OK 68 100 - 68 - 1555=15, 1506/1.8=14...(17) HA VAL 88 - HA2 GLY 339 lone 4 89 - 5 - HA VAL 88 - HA2 GLY 39 lone 4 89 - 5 - Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 4.77 A): 3 out of 28 assignments used, quality = 0.98: HG2 PRO 40 + HA2 GLY 39 OK 84 96 - 88 - 2.3/1501=26, ~1505=21...(16) HG2 PRO 40 + HA2 GLY 339 OK 80 96 - 84 - 2.3/1501=19, ~1505=14...(17) HB2 PRO 38 + HA2 GLY 339 OK 52 96 - 54 - 4.0/1514=10, ~1534=10...(12) HB2 PRO 38 - HA2 GLY 39 OK 34 96 - 36 - 1.8/1503=7, ~1534=6...(9) HG2 PRO 97 - HA2 GLY 339 OK 32 100 - 32 - 3.8/1500=11, 3408=5...(9) HG2 PRO 97 - HA2 GLY 39 OK 31 100 - 31 - 3.8/1500=10, 3408=5...(9) HG2 PRO 58 - HA2 GLY 339 OK 11 87 - 13 - 1542/3.7=2, 2.3/1503=1...(5) HG2 PRO 58 - HA2 GLY 39 OK 11 87 - 12 - 1542/3.7=2, 2.3/1503=1...(5) HB2 GLN 64 - HA2 GLY 339 lone 6 100 - 6 - HB2 GLN 64 - HA2 GLY 39 lone 6 100 - 6 - HB VAL 119 - HA2 GLY 339 lone 5 98 - 5 - 644/3.0=2 HB VAL 119 - HA2 GLY 39 lone 5 98 - 5 - 644/3.0=2 HB2 LEU 89 - HA2 GLY 339 lone 4 95 - 4 - 1888/1.8=1 HB2 LEU 89 - HA2 GLY 39 lone 4 95 - 4 - 1888/1.8=1 QG GLU 54 - HA2 GLY 339 lone 4 92 - 4 - QG GLU 54 - HA2 GLY 39 lone 4 92 - 4 - HG3 GLU 67 - HA2 GLY 39 lone 3 71 - 5 - HG3 GLU 67 - HA2 GLY 339 lone 3 71 - 4 - HG3 GLU 114 - HA2 GLY 339 lone 3 98 - 3 - HG3 GLU 114 - HA2 GLY 39 lone 3 98 - 3 - HG3 GLU 85 - HA2 GLY 339 lone 3 83 - 3 - HG3 GLU 85 - HA2 GLY 39 lone 2 83 - 3 - HG3 GLU 76 - HA2 GLY 339 lone 2 100 - 2 - HG3 GLU 76 - HA2 GLY 39 lone 2 100 - 2 - QB GLN 107 - HA2 GLY 339 lone 2 83 - 2 - QB GLN 107 - HA2 GLY 39 lone 2 83 - 2 - QG GLU 125 - HA2 GLY 339 lone 1 71 - 2 - QG GLU 125 - HA2 GLY 39 lone 1 71 - 2 - Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.63 A): 6 out of 26 assignments used, quality = 0.85: HB3 PRO 38 + HA2 GLY 339 OK 48 100 - 48 - 4.0/1514=9, ~1534=9...(12) HB3 PRO 38 + HA2 GLY 39 OK 33 100 - 33 - ~1534=6, ~2529=6, ~645=5...(9) HG3 PRO 97 + HA2 GLY 339 OK 20 78 - 25 - 3.8/1500=10, 1.8/3408=5...(7) HG3 PRO 98 + HA2 GLY 339 OK 19 73 - 27 - 4.6/1500=9, ~640=5...(7) HG3 PRO 97 + HA2 GLY 39 OK 19 78 - 25 - 3.8/1500=10, 1.8/3408=5...(7) HG3 PRO 98 + HA2 GLY 39 OK 19 73 - 26 - 4.6/1500=8, ~640=5...(7) HB3 PRO 58 - HA2 GLY 339 lone 8 100 - 8 - 1509/1.8=1 HB3 PRO 58 - HA2 GLY 39 lone 8 100 - 7 - 1509/1.8=1 QB GLN 105 - HA2 GLY 339 lone 5 89 - 5 - QB GLN 105 - HA2 GLY 39 lone 5 89 - 5 - QG PRO 126 - HA2 GLY 339 lone 3 97 - 3 - QG PRO 126 - HA2 GLY 39 lone 3 97 - 3 - HG3 GLN 101 - HA2 GLY 339 lone 2 71 - 2 - HB2 GLN 101 - HA2 GLY 339 lone 1 81 - 2 - HG3 GLN 101 - HA2 GLY 39 lone 1 71 - 2 - HB2 GLN 101 - HA2 GLY 39 lone 1 81 - 2 - HB2 GLU 41 - HA2 GLY 339 lone 1 68 - 2 - 4.6/580=1 HB2 GLU 41 - HA2 GLY 39 lone 1 68 - 2 - 4.6/580=1 HB2 GLU 125 - HA2 GLY 339 lone 1 85 - 1 - HB2 GLU 125 - HA2 GLY 39 lone 1 85 - 1 - HB2 PRO 112 - HA2 GLY 339 lone 1 83 - 1 - HB2 PRO 112 - HA2 GLY 39 lone 1 83 - 1 - QB PRO 75 - HA2 GLY 339 lone 1 97 - 1 - QB PRO 75 - HA2 GLY 39 lone 1 97 - 1 - HG2 PRO 109 - HA2 GLY 339 lone 1 63 - 1 - HG2 PRO 109 - HA2 GLY 39 lone 1 63 - 1 - Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 4 out of 10 assignments used, quality = 0.51: QB ALA 42 + HA2 GLY 339 OK 20 100 - 20 - 1510/1.8=7, 646/3.0=5...(6) QB ALA 42 + HA2 GLY 39 OK 20 100 - 20 - 1510/1.8=7, 646/3.0=5...(5) QB ALA 102 + HA2 GLY 339 OK 13 99 - 13 - 1510/1.8=5, 646/3.0=4, ~1594=2 QB ALA 102 + HA2 GLY 39 OK 12 99 - 12 - 1510/1.8=5, 646/3.0=4, ~1594=2 QB ALA 55 - HA2 GLY 339 lone 8 99 - 8 - 1510/1.8=3, 646/3.0=2 QB ALA 55 - HA2 GLY 39 lone 7 99 - 7 - 1510/1.8=3, 646/3.0=2 HB3 LEU 118 - HA2 GLY 339 lone 6 68 - 9 - 1510/1.8=3, 646/3.0=2 HB3 LEU 118 - HA2 GLY 39 lone 6 68 - 9 - 1510/1.8=3, 646/3.0=2 ?HB3 LEU 73 - HA2 GLY 339 lone 2 71 - 3 - 1510/1.8=1, 646/3.0=1 ?HB3 LEU 73 - HA2 GLY 39 lone 2 71 - 3 - 1510/1.8=1, 646/3.0=1 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 + HA3 GLY 39 OK 76 81 - 95 - 3.7=86, 1.8/1506=19...(15) HD2 PRO 40 + HA3 GLY 339 OK 53 81 - 66 - 1.8/1506=14, ~1501=9...(18) QA GLY 128 - HA3 GLY 339 lone 0 63 - 0 - QA GLY 128 - HA3 GLY 39 lone 0 63 - 0 - Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.56 A): 2 out of 6 assignments used, quality = 0.98: HD3 PRO 40 + HA3 GLY 39 OK 95 99 - 96 - 3.7=88, 1.8/1505=22...(15) HD3 PRO 40 + HA3 GLY 339 OK 69 99 - 70 - 1554=17, 1.8/1505=15...(16) HA VAL 88 - HA3 GLY 339 lone 4 95 - 4 - HA VAL 88 - HA3 GLY 39 lone 4 95 - 4 - HD3 PRO 126 - HA3 GLY 339 lone 1 60 - 1 - HD3 PRO 126 - HA3 GLY 39 lone 1 60 - 1 - Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 2 out of 12 assignments used, quality = 0.97: QB PRO 40 + HA3 GLY 39 OK 82 98 - 84 - 2.9/1505=27, 2.9/1506=25...(16) QB PRO 40 + HA3 GLY 339 OK 81 98 - 83 - 2.9/1505=19, 2.9/1506=18...(17) HB3 TRP 72 - HA3 GLY 339 OK 11 87 - 13 - 1550/3.7=3, 1552/3.7=2...(5) HB3 TRP 72 - HA3 GLY 39 OK 11 87 - 13 - 1550/3.7=3, 1511/1.8=2...(5) HD3 ARG 78 - HA3 GLY 339 poor 9 65 - 14 - 2812/3.7=3, 642/3.0=3...(4) HD3 ARG 78 - HA3 GLY 39 poor 9 65 - 14 - 2812/3.7=3, 642/3.0=3...(4) HB3 ASP 120 - HA3 GLY 339 lone 5 68 - 8 - 4.3/619=3 HA ARG 44 - HA3 GLY 39 lone 5 96 - 5 - 10/4.8=2, 1511/1.8=1 HB3 ASP 120 - HA3 GLY 39 lone 5 68 - 7 - 4.3/619=3 HA ARG 44 - HA3 GLY 339 lone 5 96 - 5 - 10/4.8=2, 1511/1.8=1 HG2 GLN 64 - HA3 GLY 339 lone 3 85 - 4 - HG2 GLN 64 - HA3 GLY 39 lone 3 85 - 4 - Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 3 out of 26 assignments used, quality = 0.99: HG2 PRO 40 + HA3 GLY 39 OK 88 100 - 88 - 2.3/1505=28, 2.3/1506=26...(16) HG2 PRO 40 + HA3 GLY 339 OK 84 100 - 84 - 2.3/1505=19, 2.3/1506=19...(16) HB2 PRO 38 + HA3 GLY 339 OK 54 100 - 54 - ~1534=10, 4.0/1533=10...(12) HB2 PRO 38 - HA3 GLY 39 OK 36 100 - 36 - ~1534=6, ~2529=6, ~645=5...(9) HG2 PRO 97 - HA3 GLY 339 OK 27 93 - 29 - 3.8/1499=11, 3408/1.8=5...(8) HG2 PRO 97 - HA3 GLY 39 OK 27 93 - 29 - 3.8/1499=11, 3408/1.8=4...(8) HG2 PRO 58 - HA3 GLY 339 OK 13 98 - 13 - 1542/3.7=2, 1543/3.7=1...(7) HG2 PRO 58 - HA3 GLY 39 OK 13 98 - 13 - 1542/3.7=2, 1543/3.7=1...(7) HB VAL 119 - HA3 GLY 339 lone 7 100 - 7 - 644/3.0=2 HB VAL 119 - HA3 GLY 39 lone 6 100 - 6 - 644/3.0=2 HB2 GLN 64 - HA3 GLY 339 lone 6 95 - 6 - HB2 GLN 64 - HA3 GLY 39 lone 5 95 - 6 - HB2 LEU 89 - HA3 GLY 339 lone 5 100 - 5 - 1888=1 HG3 GLU 67 - HA3 GLY 39 lone 5 90 - 5 - HB2 LEU 89 - HA3 GLY 39 lone 5 100 - 5 - 1888=1 HG3 GLU 67 - HA3 GLY 339 lone 5 90 - 5 - QG GLU 54 - HA3 GLY 339 lone 4 99 - 4 - QG GLU 54 - HA3 GLY 39 lone 4 99 - 4 - HG3 GLU 114 - HA3 GLY 339 lone 3 100 - 3 - HG3 GLU 114 - HA3 GLY 39 lone 3 100 - 3 - HG3 GLU 85 - HA3 GLY 339 lone 3 97 - 3 - HG3 GLU 85 - HA3 GLY 39 lone 3 97 - 3 - HG3 GLU 76 - HA3 GLY 339 lone 2 93 - 2 - HG3 GLU 76 - HA3 GLY 39 lone 2 93 - 2 - QB GLN 107 - HA3 GLY 339 lone 1 60 - 2 - QB GLN 107 - HA3 GLY 39 lone 1 60 - 2 - Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 5 out of 30 assignments used, quality = 0.92: HG3 PRO 40 + HA3 GLY 39 OK 49 60 - 82 - 2.3/1505=26, 2.3/1506=24...(15) HB3 PRO 38 + HA3 GLY 339 OK 47 100 - 47 - 4.0/1512=9, 1503/1.8=9...(12) HG3 PRO 40 + HA3 GLY 339 OK 46 60 - 77 - 2.3/1505=18, 2.3/1506=17...(16) HB3 PRO 38 + HA3 GLY 39 OK 31 100 - 31 - 1503/1.8=6, ~1534=5...(9) HG3 PRO 98 + HA3 GLY 339 OK 22 83 - 26 - 4.6/1499=8, ~640=5...(7) HG3 PRO 97 - HA3 GLY 339 OK 21 87 - 25 - 3.8/1499=9, 1503/1.8=4...(8) HG3 PRO 98 - HA3 GLY 39 OK 21 83 - 26 - 4.6/1499=8, ~640=5...(7) HG3 PRO 97 - HA3 GLY 39 OK 21 87 - 24 - 3.8/1499=9, 1503/1.8=3...(8) HB3 PRO 58 - HA3 GLY 339 lone 8 99 - 8 - 1503/1.8=1, 2.3/1508=1 HB3 PRO 58 - HA3 GLY 39 lone 8 99 - 8 - 1503/1.8=1 QB GLN 105 - HA3 GLY 339 lone 5 95 - 6 - QB GLN 105 - HA3 GLY 39 lone 5 95 - 5 - QB GLN 59 - HA3 GLY 339 lone 3 63 - 4 - 4.0/1533=1 QG PRO 126 - HA3 GLY 339 lone 3 93 - 3 - QG PRO 126 - HA3 GLY 39 lone 2 93 - 3 - QB GLN 59 - HA3 GLY 39 lone 3 63 - 4 - 4.0/1533=1 HB2 GLN 101 - HA3 GLY 339 lone 1 71 - 2 - HB2 GLN 101 - HA3 GLY 39 lone 1 71 - 2 - HB2 GLU 125 - HA3 GLY 339 lone 1 76 - 1 - HB2 GLU 125 - HA3 GLY 39 lone 1 76 - 1 - HG3 GLN 101 - HA3 GLY 339 lone 1 60 - 2 - HG3 GLN 101 - HA3 GLY 39 lone 1 60 - 2 - HB2 PRO 112 - HA3 GLY 339 lone 1 90 - 1 - HB2 PRO 112 - HA3 GLY 39 lone 1 90 - 1 - QB PRO 75 - HA3 GLY 339 lone 1 99 - 1 - QB PRO 75 - HA3 GLY 39 lone 1 99 - 1 - HG2 PRO 109 - HA3 GLY 339 lone 1 73 - 1 - HG2 PRO 109 - HA3 GLY 39 lone 1 73 - 1 - HB2 GLU 41 - HA3 GLY 339 lone 1 57 - 1 - HB2 GLU 41 - HA3 GLY 39 lone 1 57 - 1 - Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.60 A): 4 out of 10 assignments used, quality = 0.51: QB ALA 42 + HA3 GLY 339 OK 19 100 - 20 - 1504/1.8=9, 646/3.0=5...(5) QB ALA 42 + HA3 GLY 39 OK 19 100 - 19 - 1504/1.8=8, 646/3.0=5...(5) QB ALA 102 + HA3 GLY 339 OK 14 99 - 14 - 1504/1.8=6, 646/3.0=5, ~1594=2 QB ALA 102 + HA3 GLY 39 OK 13 99 - 13 - 1504/1.8=5, 646/3.0=4, ~1594=2 QB ALA 55 - HA3 GLY 339 lone 9 99 - 9 - 1504/1.8=3, 646/3.0=3 QB ALA 55 - HA3 GLY 39 lone 8 99 - 8 - 1504/1.8=3, 646/3.0=2 HB3 LEU 118 - HA3 GLY 339 poor 8 68 - 12 - 1504/1.8=3, 646/3.0=3, 1.8/531=1 HB3 LEU 118 - HA3 GLY 39 poor 8 68 - 11 - 1504/1.8=3, 646/3.0=2 ?HB3 LEU 73 - HA3 GLY 339 lone 3 71 - 3 - 1504/1.8=1, 646/3.0=1 ?HB3 LEU 73 - HA3 GLY 39 lone 2 71 - 3 - 1504/1.8=1, 646/3.0=1 Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 2 out of 12 assignments used, quality = 0.97: QB PRO 40 + HA2 GLY 39 OK 84 98 - 86 - 2.9/1501=26, ~1505=21...(17) QB PRO 40 + HA2 GLY 339 OK 84 98 - 85 - 2.9/1501=19, 1507/1.8=15...(18) HB3 TRP 72 - HA2 GLY 339 OK 14 87 - 16 - 1550/3.7=3, 3.9/53=3...(6) HB3 TRP 72 - HA2 GLY 39 OK 13 87 - 16 - 1550/3.7=3, 3.9/53=3...(6) HD3 ARG 78 - HA2 GLY 339 poor 10 65 - 15 - 2812/3.7=4, 642/3.0=3...(4) HD3 ARG 78 - HA2 GLY 39 poor 9 65 - 14 - 2812/3.7=4, 642/3.0=3...(4) HA ARG 44 - HA2 GLY 39 lone 7 96 - 7 - 10/4.8=2, 4.9/37=1 HA ARG 44 - HA2 GLY 339 lone 7 96 - 7 - 10/4.8=2 HG2 GLN 64 - HA2 GLY 339 lone 4 85 - 5 - HG2 GLN 64 - HA2 GLY 39 lone 4 85 - 5 - HB3 ASP 120 - HA2 GLY 339 lone 3 68 - 4 - HB3 ASP 120 - HA2 GLY 39 lone 3 68 - 4 - Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 2 out of 10 assignments used, quality = 0.89: H GLY 39 + HA3 GLY 39 OK 78 78 - 100 - 3.0=100 H GLY 39 + HA3 GLY 339 OK 49 78 - 63 - 1513/1.8=11, 3.0/955=11...(16) H GLU 60 - HA3 GLY 339 lone 6 78 - 8 - 1513/1.8=1 H GLU 60 - HA3 GLY 39 lone 6 78 - 7 - 1513/1.8=1 H CYS 69 - HA3 GLY 339 lone 6 96 - 6 - 1513/1.8=2 H CYS 69 - HA3 GLY 39 lone 6 96 - 6 - 1513/1.8=2 H GLN 105 - HA3 GLY 339 lone 3 76 - 4 - H GLN 105 - HA3 GLY 39 lone 3 76 - 4 - H LEU 65 - HA3 GLY 339 lone 1 63 - 1 - H LEU 65 - HA3 GLY 39 lone 1 63 - 1 - Peak 1513 from c13no.peaks (8.60, 4.06, 46.72 ppm; 3.97 A): 2 out of 10 assignments used, quality = 0.89: H GLY 39 + HA2 GLY 39 OK 78 78 - 100 - 3.0=100 H GLY 39 + HA2 GLY 339 OK 48 78 - 62 - 1512/1.8=12, 3.0/955=11...(17) H CYS 69 - HA2 GLY 339 lone 7 96 - 7 - 1512/1.8=1 H CYS 69 - HA2 GLY 39 lone 7 96 - 7 - 1512/1.8=1 H GLU 60 - HA2 GLY 339 lone 5 78 - 6 - 1512/1.8=2 H GLU 60 - HA2 GLY 39 lone 5 78 - 6 - 1512/1.8=1 H GLN 105 - HA2 GLY 339 lone 3 76 - 4 - H GLN 105 - HA2 GLY 39 lone 3 76 - 4 - H LEU 65 - HA2 GLY 339 lone 1 63 - 1 - H LEU 65 - HA2 GLY 39 lone 1 63 - 1 - 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 + HA2 GLY 39 OK 99 99 - 100 - 3.0=100 H GLY 39 + HA2 GLY 339 OK 68 99 - 69 - 638/1.8=13, 641/3.7=12...(17) H GLU 60 - HA2 GLY 339 lone 8 99 - 7 - 1533/1.8=2, 3.0/955=1 H GLU 60 - HA2 GLY 39 lone 7 99 - 7 - 1533/1.8=2 H CYS 69 - HA2 GLY 339 lone 7 90 - 7 - 1533/1.8=1 H CYS 69 - HA2 GLY 39 lone 7 90 - 7 - 1533/1.8=1 H GLN 105 - HA2 GLY 339 lone 6 100 - 5 - 1533/1.8=1 H GLN 105 - HA2 GLY 39 lone 5 100 - 5 - H SER 79 - HA2 GLY 339 lone 0 57 - 1 - H SER 79 - HA2 GLY 39 lone 0 57 - 1 - Peak 1517 from c13no.peaks (1.45, 2.27, 32.81 ppm; 4.45 A): 0 out of 10 assignments used, low quality = 0.40: QB ALA 102 - HB2 PRO 338 OK 12 100 - 12 - 1526/2.2=5, 646/3.8=4, ~1587=2 QB ALA 42 - HB2 PRO 338 OK 12 99 - 12 - 1526/2.2=4, 646/3.8=4 QB ALA 102 - HB2 PRO 38 OK 12 100 - 12 - 1526/2.2=4, 646/4.0=3, ~1587=1 QB ALA 42 - HB2 PRO 38 OK 11 99 - 12 - 1526/2.2=4, 646/4.0=4 HB3 LEU 118 - HB2 PRO 338 lone 8 89 - 9 - 1526/2.2=2, 646/3.8=2...(4) HB3 LEU 118 - HB2 PRO 38 lone 7 89 - 8 - 1526/2.2=2, 646/4.0=2...(4) QB ALA 55 - HB2 PRO 338 lone 7 90 - 7 - 1526/2.2=2, 646/3.8=2 QB ALA 55 - HB2 PRO 38 lone 6 90 - 7 - 1526/2.2=2, 646/4.0=2 ?HB3 LEU 73 - HB2 PRO 338 lone 2 70 - 3 - 646/3.8=1 ?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 = 0.64: QG2 VAL 119 + HB2 PRO 338 OK 29 68 - 42 - ~3962=14, ~3960=5...(13) QG2 VAL 119 + HB2 PRO 38 OK 28 68 - 41 - ~3962=14, ~3960=5...(13) QD2 LEU 68 + HB2 PRO 38 OK 16 97 - 16 - ~2485=2, ~2501=2...(10) QD2 LEU 68 + HB2 PRO 338 OK 16 97 - 16 - ~2485=2, ~2501=2...(10) QD1 LEU 118 - HB2 PRO 338 lone 5 68 - 7 - 3.1/1517=3, ~1526=1 QD1 LEU 118 - HB2 PRO 38 lone 4 68 - 6 - 3.1/1517=3, ~1526=1 HG LEU 65 - HB2 PRO 338 lone 4 83 - 5 - HG LEU 65 - HB2 PRO 38 lone 4 83 - 5 - ?HB3 LEU 73 - HB2 PRO 338 lone 1 100 - 1 - ?HB3 LEU 73 - HB2 PRO 38 lone 1 100 - 1 - QD1 LEU 93 - HB2 PRO 338 lone 1 76 - 2 - QD1 LEU 93 - HB2 PRO 38 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 - 71 - 1532/2.2=11, 1520/2.3=9...(25) HA ALA 115 - HB2 PRO 112 OK 15 87 - 18 - ~3804=3, ~3742=2...(7) HA ALA 115 - HB2 PRO 412 OK 15 87 - 17 - ~3804=3, ~3742=2, 3889=2...(8) HA ALA 116 - HB2 PRO 112 OK 11 78 - 14 - ~3805=2, 2.1/1620=2...(7) HA LEU 89 - HB2 PRO 112 OK 11 87 - 12 - ~3811=2, ~3813=2...(4) HA ALA 116 - HB2 PRO 412 OK 10 78 - 13 - ~3805=2, 2.1/1620=2...(7) HA LEU 89 - HB2 PRO 412 OK 10 87 - 12 - ~3811=2, ~3813=2...(4) HA GLN 59 - HB2 PRO 112 poor 7 70 - 10 - 2196/8265=2, 2195/8264=1 HA LEU 89 - HB3 PRO 338 lone 6 100 - 6 - 8/1.8=1 HA GLN 59 - HB2 PRO 412 lone 6 70 - 8 - HA LEU 65 - HB2 PRO 112 lone 6 66 - 9 - ~3787=2, 4.0/3793=1, ~3779=1 HA LEU 65 - HB2 PRO 412 lone 6 66 - 9 - ~3787=2, 4.0/3793=1, ~3779=1 HA LEU 89 - HB3 PRO 38 lone 5 100 - 5 - 8/1.8=1 HA ALA 116 - HB3 PRO 338 lone 5 95 - 5 - QA GLY 106 - HB2 PRO 412 lone 4 76 - 6 - ~526=1 HA ALA 116 - HB3 PRO 38 lone 4 95 - 5 - QA GLY 106 - HB2 PRO 112 lone 4 76 - 6 - ~526=1 QD PRO 38 - HB2 PRO 112 lone 3 81 - 3 - QD PRO 38 - HB2 PRO 412 lone 3 81 - 3 - HA LEU 65 - HB3 PRO 338 lone 2 83 - 2 - HA ALA 115 - HB3 PRO 338 lone 2 100 - 2 - HA LEU 65 - HB3 PRO 38 lone 2 83 - 2 - HA GLN 82 - HB2 PRO 112 lone 2 75 - 2 - HA ALA 115 - HB3 PRO 38 lone 2 100 - 2 - HA GLN 82 - HB2 PRO 412 lone 2 75 - 2 - HA GLN 59 - HB3 PRO 338 lone 1 87 - 1 - HA GLN 59 - HB3 PRO 38 lone 1 87 - 1 - 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 87 100 - 88 - 4=18, 3/2.0=16, 5/2.9=14...(28) HA CYS 49 - QD PRO 338 lone 3 99 - 3 - HA CYS 49 - QD PRO 38 lone 3 99 - 3 - HA ALA 95 - QD PRO 338 lone 2 68 - 2 - HA ALA 95 - QD PRO 38 lone 2 68 - 2 - HA LEU 87 - QD PRO 338 lone 1 63 - 1 - HA LEU 87 - QD PRO 38 lone 1 63 - 1 - Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 2 out of 2 assignments used, quality = 0.79: HA ASP 37 + QD PRO 38 OK 57 100 - 57 - 3.5=43, 1522/2.0=7...(7) HA ASP 37 + QD PRO 338 OK 51 100 - 51 - 1475=22, 1522/2.0=8...(18) Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 3.78 A): 2 out of 4 assignments used, quality = 0.84: HA ASP 37 + QG PRO 338 OK 62 100 - 63 - 1521/2.0=22, 3.5/1532=10...(16) HA ASP 37 + QG PRO 38 OK 58 100 - 58 - 1521/2.0=25, ~1497=9...(11) HA ASP 37 - HG LEU 68 lone 5 99 - 5 - 3.5/1532=2, ~2485=1, 4.8/3=1 HA ASP 37 - HG LEU 368 lone 5 99 - 5 - 3.5/1532=1, ~2485=1, 4.8/3=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=18, 5/2.2=14...(23) HA PRO 38 - HG LEU 68 OK 13 99 - 13 - 3=3, ~1518=2, 2.3/7=2...(6) HA PRO 38 - HG LEU 368 OK 13 99 - 13 - 3=3, ~1518=2, 2.3/7=2...(6) HA ALA 95 - HG LEU 68 OK 10 66 - 16 - ~8170=6, 2.1/1528=5...(4) HA ALA 95 - HG LEU 368 poor 9 66 - 14 - ~8170=5, 2.1/1528=5...(4) HA CYS 49 - QG PRO 338 lone 3 99 - 3 - HA CYS 49 - QG PRO 38 lone 3 99 - 2 - HA ALA 95 - QG PRO 338 lone 2 68 - 2 - HA ALA 95 - QG PRO 38 lone 2 68 - 2 - HA LEU 87 - HG LEU 68 lone 1 61 - 1 - ~2532=1 HA LEU 87 - HG LEU 368 lone 1 61 - 1 - ~2532=1 HA CYS 49 - HG LEU 368 lone 1 98 - 1 - HA CYS 49 - HG LEU 68 lone 1 98 - 1 - HA LEU 87 - QG PRO 338 lone 1 63 - 1 - HA LEU 87 - QG PRO 38 lone 1 63 - 1 - 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 61 100 - 62 - 1532=15, 2.9/7=6...(24) HA LEU 65 - HG LEU 368 OK 14 90 - 15 - 2378/2.1=8, ~2505=2...(4) HA LEU 65 - HG LEU 68 OK 13 90 - 15 - 2378/2.1=7, ~2505=2...(4) QD PRO 38 - HG LEU 68 lone 9 99 - 9 - 1532=2, 2485/2.1=2 QD PRO 38 - HG LEU 368 lone 9 99 - 9 - 1532=2, 2485/2.1=2 HA ALA 116 - HG LEU 368 lone 4 97 - 4 - 2485/2.1=1 HA ALA 116 - HG LEU 68 lone 4 97 - 4 - 2485/2.1=1 HA LEU 89 - QG PRO 338 lone 4 100 - 4 - HA LEU 89 - QG PRO 38 lone 4 100 - 4 - HA ALA 116 - QG PRO 338 lone 3 99 - 3 - HA ALA 116 - QG PRO 38 lone 3 99 - 3 - HA LEU 89 - HG LEU 368 lone 2 99 - 2 - HA LEU 89 - HG LEU 68 lone 2 99 - 2 - 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 1 74 - 2 - HA GLN 59 - HG LEU 68 lone 1 74 - 2 - HA ALA 115 - HG LEU 368 lone 1 99 - 1 - HA ALA 115 - HG LEU 68 lone 1 99 - 1 - HA ALA 115 - QG PRO 338 lone 1 100 - 1 - HA ALA 115 - QG PRO 38 lone 1 100 - 1 - HA GLN 82 - HG LEU 368 lone 0 81 - 0 - HA GLN 82 - HG LEU 68 lone 0 81 - 0 - HA GLN 82 - QG PRO 338 lone 0 83 - 0 - HA GLN 82 - QG PRO 38 lone 0 83 - 0 - QA GLY 106 - QG PRO 338 lone 0 85 - 0 - QA GLY 106 - QG PRO 38 lone 0 85 - 0 - HA GLN 59 - QG PRO 338 lone 0 76 - 0 - HA GLN 59 - QG PRO 38 lone 0 76 - 0 - QA GLY 106 - HG LEU 368 lone 0 83 - 0 - QA GLY 106 - HG LEU 68 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 - 56 - 7=13, 2.3/3=7...(21) HB VAL 119 - QG PRO 338 OK 17 99 - 18 - 3962/3.5=5, 3960/2.0=3...(7) HB VAL 119 - QG PRO 38 OK 17 99 - 17 - 3962/3.5=5, 3960/2.0=3...(7) HG2 PRO 58 - HG LEU 368 OK 15 99 - 15 - ~8263=3, ~8258=2...(6) HG2 PRO 58 - HG LEU 68 OK 14 99 - 15 - ~8263=3, ~8258=2...(6) HG3 GLU 67 - HG LEU 68 lone 8 97 - 8 - ~2458=2, 2451/2.1=1...(5) HB2 PRO 38 - HG LEU 68 lone 8 99 - 8 - 7=2, 1518/2.1=1, 2.3/3=1 HB2 PRO 38 - HG LEU 368 lone 8 99 - 8 - 7=2, 1518/2.1=1, 2.3/3=1 HG3 GLU 67 - HG LEU 368 lone 7 97 - 8 - ~2458=2, 2451/2.1=1...(5) HG2 PRO 58 - QG PRO 338 lone 5 100 - 5 - HG2 PRO 58 - QG PRO 38 lone 5 100 - 5 - HB2 GLN 64 - HG LEU 68 lone 5 79 - 6 - ~2499=1 HB2 GLN 64 - HG LEU 368 lone 5 79 - 6 - ~2499=1 HB2 LEU 89 - QG PRO 338 lone 4 100 - 4 - HB2 LEU 89 - QG PRO 38 lone 4 100 - 4 - HG2 PRO 40 - QG PRO 338 lone 3 100 - 3 - HG2 PRO 40 - QG PRO 38 lone 3 100 - 3 - HG2 PRO 97 - QG PRO 338 lone 3 78 - 3 - HG2 PRO 97 - QG PRO 38 lone 3 78 - 3 - HB VAL 119 - HG LEU 368 lone 1 97 - 1 - HB VAL 119 - HG LEU 68 lone 1 97 - 1 - HG2 PRO 97 - HG LEU 68 lone 1 76 - 1 - HG2 PRO 97 - HG LEU 368 lone 1 76 - 1 - HB2 LEU 89 - HG LEU 368 lone 1 99 - 1 - HB2 LEU 89 - HG LEU 68 lone 1 99 - 1 - QG GLU 54 - QG PRO 338 lone 1 100 - 1 - QG GLU 54 - QG PRO 38 lone 1 100 - 1 - HG2 PRO 40 - HG LEU 68 lone 1 99 - 1 - HG2 PRO 40 - HG LEU 368 lone 1 99 - 1 - QG GLU 54 - HG LEU 68 lone 1 99 - 1 - QG GLU 54 - HG LEU 368 lone 1 99 - 1 - HG3 GLU 114 - QG PRO 338 lone 0 99 - 0 - HG3 GLU 67 - QG PRO 38 lone 0 99 - 0 - HG3 GLU 67 - QG PRO 338 lone 0 99 - 0 - HG3 GLU 114 - QG PRO 38 lone 0 99 - 0 - HB2 GLN 64 - QG PRO 338 lone 0 81 - 1 - HB2 GLN 64 - QG PRO 38 lone 0 81 - 1 - HG3 GLU 114 - HG LEU 68 lone 0 97 - 0 - HG3 GLU 114 - HG LEU 368 lone 0 97 - 0 - HG3 GLU 85 - HG LEU 68 lone 0 99 - 0 - HG3 GLU 85 - QG PRO 338 lone 0 100 - 0 - HG3 GLU 85 - QG PRO 38 lone 0 100 - 0 - HG3 GLU 85 - HG LEU 368 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 = 0.10: QB ALA 42 - HG LEU 68 OK 10 99 - 10 - 4.6/1528=3, ~1582=2 QB ALA 102 - QG PRO 338 lone 10 100 - 10 - 1517/2.2=4, 646/4.7=2, ~1587=1 QB ALA 42 - QG PRO 338 lone 10 100 - 10 - 1517/2.2=4, 646/4.7=3 QB ALA 102 - QG PRO 38 lone 9 100 - 9 - 1517/2.2=4, 646/4.8=2, ~1587=1 QB ALA 42 - QG PRO 38 lone 9 100 - 9 - 1517/2.2=4, 646/4.8=3 QB ALA 42 - HG LEU 368 lone 9 99 - 9 - 4.6/1528=3 HB3 LEU 118 - QG PRO 338 lone 5 78 - 6 - 1517/2.2=3, 646/4.7=1 QB ALA 55 - QG PRO 338 lone 5 97 - 5 - 1517/2.2=2, 646/4.7=1 HB3 LEU 118 - QG PRO 38 lone 5 78 - 6 - 1517/2.2=3, 646/4.8=1 QB ALA 55 - QG PRO 38 lone 5 97 - 5 - 1517/2.2=2, 646/4.8=1 QB ALA 102 - HG LEU 368 lone 2 99 - 2 - QB ALA 55 - HG LEU 68 lone 2 95 - 2 - QB ALA 55 - HG LEU 368 lone 2 95 - 2 - QB ALA 102 - HG LEU 68 lone 2 99 - 2 - ?HB3 LEU 73 - QG PRO 338 lone 2 71 - 2 - 1517/2.2=1 ?HB3 LEU 73 - QG PRO 38 lone 2 71 - 2 - HB3 LEU 118 - HG LEU 68 lone 1 76 - 1 - HB3 LEU 118 - HG LEU 368 lone 1 76 - 1 - ?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 86 96 - 90 - 2490/2.1=15, 2492=13...(32) HB3 LEU 68 - QG PRO 38 OK 17 97 - 18 - 2492=3, 1.8/199=2...(7) HB3 LEU 68 - QG PRO 338 OK 17 97 - 18 - 2492=3, 1.8/199=2...(7) HB2 LEU 96 - HG LEU 368 OK 11 83 - 13 - 2502/2.1=1, 3.8/1184=1 HB2 LEU 96 - HG LEU 68 OK 11 83 - 13 - 2502/2.1=1, 3.8/1184=1 HG3 ARG 70 - HG LEU 68 lone 7 99 - 7 - 2503/2.1=1, 2494/3.7=1 HB3 ARG 78 - HG LEU 68 lone 7 99 - 7 - 4.7/2528=1, 2502/2.1=1 HB3 ARG 78 - HG LEU 368 lone 7 99 - 7 - 4.7/2528=1, 2502/2.1=1 HG3 ARG 70 - HG LEU 368 lone 6 99 - 6 - 2503/2.1=1 HB2 ARG 44 - HG LEU 68 lone 6 74 - 8 - ~2497=1, ~2507=1 HB2 ARG 44 - HG LEU 368 lone 6 74 - 8 - ~2497=1 QB ALA 117 - HG LEU 368 lone 5 99 - 5 - QB ALA 117 - HG LEU 68 lone 4 99 - 4 - QG ARG 108 - HG LEU 368 lone 2 99 - 2 - QG ARG 108 - HG LEU 68 lone 2 99 - 2 - HB3 LYS 80 - HG LEU 368 lone 2 64 - 3 - HB3 LYS 80 - HG LEU 68 lone 2 64 - 3 - HB2 LEU 96 - QG PRO 338 lone 2 85 - 2 - HB2 LEU 96 - QG PRO 38 lone 2 85 - 2 - HB3 ARG 78 - QG PRO 338 lone 1 100 - 1 - HB3 ARG 78 - QG PRO 38 lone 1 100 - 1 - QB ALA 63 - HG LEU 368 lone 1 71 - 1 - QB ALA 63 - HG LEU 68 lone 1 71 - 1 - QB ALA 117 - QG PRO 338 lone 1 100 - 1 - QB ALA 117 - QG PRO 38 lone 1 100 - 1 - HG3 ARG 70 - QG PRO 338 lone 0 100 - 0 - HG3 ARG 70 - 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 - QG ARG 108 - QG PRO 38 lone 0 100 - 0 - QG ARG 108 - QG PRO 338 lone 0 100 - 0 - ?HB3 LEU 73 - HG LEU 368 lone 0 57 - 1 - HB2 ARG 44 - QG PRO 338 lone 0 76 - 0 - HB2 ARG 44 - QG PRO 38 lone 0 76 - 0 - ?HB3 LEU 73 - HG LEU 68 lone 0 57 - 1 - QB ALA 63 - QG PRO 38 lone 0 73 - 0 - QB ALA 63 - QG PRO 338 lone 0 73 - 0 - ?HB3 LEU 73 - QG PRO 38 lone 0 59 - 0 - ?HB3 LEU 73 - QG PRO 338 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 = 0.56: QB ALA 95 + HG LEU 68 OK 20 99 - 20 - 8170/2.1=11, 2504/2.1=4...(4) QB ALA 43 + HG LEU 68 OK 19 99 - 19 - 1633/2.1=9, ~1582=3...(6) QB ALA 95 + HG LEU 368 OK 18 99 - 18 - 8170/2.1=9, 2504/2.1=3...(5) QB ALA 43 + HG LEU 368 OK 17 99 - 17 - 1633/2.1=7, ~1582=3...(5) QG ARG 66 - HG LEU 368 lone 5 79 - 6 - 2504/2.1=2, 4.0/2527=2 QG ARG 66 - HG LEU 68 lone 5 79 - 6 - 2504/2.1=2, 4.0/2527=2 QB ALA 43 - QG PRO 338 lone 3 100 - 4 - 4.6/1526=2 QB ALA 43 - QG PRO 38 lone 3 100 - 3 - 4.6/1526=2 QB ALA 95 - QG PRO 338 lone 3 100 - 3 - QB ALA 95 - QG PRO 38 lone 3 100 - 3 - HG2 LYS 80 - HG LEU 368 lone 2 96 - 2 - HG2 LYS 80 - HG LEU 68 lone 2 96 - 2 - QG ARG 48 - HG LEU 68 lone 1 98 - 1 - QG ARG 48 - HG LEU 368 lone 1 98 - 1 - QG ARG 74 - HG LEU 368 lone 1 66 - 1 - QG ARG 74 - HG LEU 68 lone 1 66 - 1 - HG LEU 45 - HG LEU 68 lone 1 99 - 1 - HG LEU 45 - HG LEU 368 lone 1 99 - 1 - HG LEU 45 - QG PRO 338 lone 1 100 - 1 - HG LEU 45 - QG PRO 38 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 66 - QG PRO 38 lone 1 81 - 1 - QG ARG 66 - QG PRO 338 lone 1 81 - 1 - QG ARG 48 - QG PRO 338 lone 0 99 - 0 - QG ARG 48 - QG PRO 38 lone 0 99 - 0 - 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 96 100 - 96 - 4.3=91, 3.0/1521=23...(9) HB2 ASP 37 + QD PRO 338 OK 72 100 - 73 - 3.0/1521=21, 1497=20...(11) HB2 ASP 120 - QD PRO 338 lone 8 90 - 9 - 4.1/624=4 HB2 ASP 120 - QD PRO 38 lone 8 90 - 9 - 4.1/624=4 QB TYR 52 - QD PRO 38 lone 3 100 - 3 - QB TYR 52 - QD PRO 338 lone 3 100 - 3 - HD3 ARG 78 - QD PRO 338 lone 2 90 - 2 - HD3 ARG 78 - QD PRO 38 lone 2 90 - 2 - HB3 TRP 72 - QD PRO 338 lone 1 71 - 2 - HB3 TRP 72 - QD PRO 38 lone 1 71 - 2 - Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 2 out of 10 assignments used, quality = 0.97: HB3 ASP 37 + QD PRO 38 OK 90 93 - 96 - 4.3=91, 3.0/1521=23...(11) HB3 ASP 37 + QD PRO 338 OK 67 93 - 71 - 3.0/1521=20, 1476=18...(12) HB3 PHE 50 - QD PRO 338 lone 2 97 - 2 - HB3 PHE 50 - QD PRO 38 lone 2 97 - 2 - HB2 CYS 69 - QD PRO 38 lone 1 73 - 2 - HB2 CYS 69 - QD PRO 338 lone 1 73 - 2 - HD3 ARG 44 - QD PRO 38 lone 1 89 - 1 - HD3 ARG 44 - QD PRO 338 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 80 100 - 81 - 8=15, 2.2/1532=13...(25) HB VAL 119 - QD PRO 338 OK 39 99 - 40 - 3962/3.4=11, 3960=9...(10) HB VAL 119 - QD PRO 38 OK 39 99 - 39 - 3962/3.4=11, 3960=9...(10) HB2 LEU 89 - QD PRO 338 lone 9 100 - 9 - HG2 PRO 58 - QD PRO 338 lone 9 100 - 9 - 2.3/8252=1 HB2 LEU 89 - QD PRO 38 lone 9 100 - 9 - HG2 PRO 58 - QD PRO 38 lone 9 100 - 9 - 2.3/8252=1 HG2 PRO 97 - QD PRO 338 lone 4 78 - 5 - HG2 PRO 97 - QD PRO 38 lone 4 78 - 5 - HG2 PRO 40 - QD PRO 338 lone 4 100 - 4 - HG2 PRO 40 - QD PRO 38 lone 4 100 - 4 - QG GLU 54 - QD PRO 338 lone 1 100 - 1 - QG GLU 54 - QD PRO 38 lone 1 100 - 1 - HG3 GLU 67 - QD PRO 338 lone 1 99 - 1 - HG3 GLU 67 - QD PRO 38 lone 1 99 - 1 - HG3 GLU 114 - QD PRO 338 lone 1 99 - 1 - HG3 GLU 114 - QD PRO 38 lone 1 99 - 1 - HB2 GLN 64 - QD PRO 338 lone 1 81 - 1 - HB2 GLN 64 - QD PRO 38 lone 1 81 - 1 - HG3 GLU 85 - QD PRO 38 lone 1 100 - 1 - HG3 GLU 85 - QD PRO 338 lone 1 100 - 1 - HG3 GLU 76 - QD PRO 338 lone 0 78 - 0 - HG3 GLU 76 - QD PRO 38 lone 0 78 - 0 - 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 59 100 - 59 - 1524=12, 7/2.9=6...(25) HG LEU 68 - QD PRO 38 lone 9 99 - 9 - 1524=2, 2.1/2485=2 HG LEU 68 - QD PRO 338 lone 9 99 - 9 - 1524=2, 2.1/2485=1 HB3 PRO 97 - QD PRO 338 lone 3 97 - 3 - HB3 PRO 97 - QD PRO 38 lone 3 97 - 3 - HB3 PRO 58 - QD PRO 338 lone 3 60 - 4 - HB3 PRO 58 - QD PRO 38 lone 3 60 - 4 - QB GLU 54 - QD PRO 38 lone 0 63 - 1 - QB GLU 54 - QD PRO 338 lone 0 63 - 1 - HG3 GLN 101 - QD PRO 338 lone 0 99 - 0 - HG3 GLN 101 - QD PRO 38 lone 0 99 - 0 - HB2 GLN 101 - QD PRO 338 lone 0 97 - 0 - HB2 GLN 101 - QD PRO 38 lone 0 97 - 0 - HB2 GLU 125 - QD PRO 38 lone 0 95 - 0 - HB2 GLU 125 - QD PRO 338 lone 0 95 - 0 - HB2 GLU 41 - QD PRO 38 lone 0 99 - 0 - QG PRO 126 - QD PRO 38 lone 0 78 - 0 - QG PRO 126 - QD PRO 338 lone 0 78 - 0 - QB GLU 99 - QD PRO 338 lone 0 100 - 0 - QB GLU 99 - QD PRO 38 lone 0 100 - 0 - HB2 GLU 41 - QD PRO 338 lone 0 99 - 0 - HB2 GLU 113 - QD PRO 38 lone 0 60 - 0 - HB2 GLU 113 - QD PRO 338 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 + HA3 GLY 39 OK 99 99 - 100 - 3.0=100 H GLY 39 + HA3 GLY 339 OK 69 99 - 70 - 638=13, 1514/1.8=13...(16) H GLU 60 - HA3 GLY 339 lone 10 99 - 10 - 1514/1.8=1 H GLU 60 - HA3 GLY 39 lone 9 99 - 9 - 1514/1.8=1 H CYS 69 - HA3 GLY 339 lone 6 90 - 6 - 1514/1.8=1 H CYS 69 - HA3 GLY 39 lone 6 90 - 6 - 1514/1.8=1 H GLN 105 - HA3 GLY 339 lone 6 100 - 5 - 1514/1.8=1 H GLN 105 - HA3 GLY 39 lone 5 100 - 5 - 1514/1.8=1 H SER 79 - HA3 GLY 339 lone 1 57 - 1 - H SER 79 - HA3 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 = 0.85: H GLY 39 + QD PRO 338 OK 72 100 - 72 - 3.5/1520=15, 640=12...(18) H GLY 39 + QD PRO 38 OK 45 100 - 45 - 643/4.3=11, 645/2.0=10...(13) H CYS 69 - QD PRO 38 lone 6 99 - 6 - 5.0/2485=2, 2529/2.0=1 H CYS 69 - QD PRO 338 lone 6 99 - 6 - 5.0/2485=2, 2529/2.0=1 H GLN 105 - QD PRO 338 lone 2 100 - 2 - H GLN 105 - QD PRO 38 lone 2 100 - 2 - H GLU 60 - QD PRO 338 lone 1 100 - 1 - H GLU 60 - QD PRO 38 lone 1 100 - 1 - 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 90 100 - 90 - 1538=17, 1.8/16=13...(31) HG3 PRO 98 - QB PRO 340 poor 10 97 - 10 - 1538=1, 2.3/17=1 HG3 PRO 98 - QB PRO 40 lone 9 97 - 10 - 1538=1, 2.3/17=1 HB3 GLN 64 - QB PRO 40 poor 8 60 - 13 - 1.8/162=2, 3.0/2325=1 HB3 GLN 64 - QB PRO 340 poor 8 60 - 13 - 1.8/162=2, 3.0/2325=1 QB GLU 114 - QB PRO 340 lone 8 100 - 8 - 3856/4.8=2, 3859/3.6=1 QB GLU 114 - QB PRO 40 lone 7 100 - 7 - 3856/5.0=2, 3859/3.6=1 HG3 PRO 97 - QB PRO 340 lone 7 96 - 7 - HG3 PRO 97 - QB PRO 40 lone 7 96 - 7 - QB GLU 67 - QB PRO 340 lone 5 97 - 5 - QB GLU 67 - QB PRO 40 lone 5 97 - 5 - QB GLU 85 - QB PRO 340 lone 3 97 - 3 - HB2 LEU 118 - QB PRO 340 lone 3 98 - 3 - QB GLU 85 - QB PRO 40 lone 3 97 - 3 - HB2 LEU 118 - QB PRO 40 lone 3 98 - 3 - HG2 PRO 109 - QB PRO 340 lone 2 99 - 2 - 3699/3.6=1 HG2 PRO 109 - QB PRO 40 lone 2 99 - 2 - 3699/3.6=1 QB GLN 59 - QB PRO 340 lone 2 100 - 2 - QB GLN 59 - QB PRO 40 lone 2 100 - 2 - HB2 GLU 60 - QB PRO 340 lone 2 93 - 2 - HB2 GLU 60 - QB PRO 40 lone 2 93 - 2 - QB GLN 105 - QB PRO 340 lone 2 89 - 2 - QB GLN 105 - QB PRO 40 lone 2 89 - 2 - HB2 PRO 112 - QB PRO 340 lone 1 93 - 1 - HB2 PRO 112 - QB PRO 40 lone 1 93 - 1 - QB GLN 71 - QB PRO 340 lone 1 60 - 1 - QB GLN 71 - QB PRO 40 lone 1 60 - 1 - QB PRO 75 - QB PRO 340 lone 0 76 - 0 - QB PRO 75 - QB PRO 40 lone 0 76 - 0 - QG GLU 90 - QB PRO 340 lone 0 63 - 1 - QG GLU 90 - QB PRO 40 lone 0 63 - 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=14, 1538/1.8=11...(31) HG2 GLN 64 - HG2 PRO 40 OK 13 95 - 14 - 3.5/1565=4, 1344=2...(4) HG2 GLN 64 - HG2 PRO 340 OK 13 95 - 14 - 3.5/1565=4, 1344=2...(4) 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 - 12 - 16=2, 2.9/1542=1, 2.2/1547=1 HB3 TRP 72 - HG2 PRO 340 poor 7 73 - 10 - 3.9/221=3, 1538/1.8=1 HB3 TRP 72 - HG2 PRO 40 lone 7 73 - 10 - 3.9/221=3, 1538/1.8=1 HG2 GLN 64 - HG2 PRO 58 lone 6 93 - 7 - 3.5/1565=3 HG2 GLN 64 - HG2 PRO 358 lone 6 93 - 7 - 3.5/1565=3 HA ARG 44 - HG2 PRO 340 lone 6 99 - 6 - 3.0/2177=1 HA ARG 44 - HG2 PRO 40 lone 6 99 - 6 - 3.0/2177=1 HB3 ASP 120 - HG2 PRO 340 lone 5 83 - 7 - 4.3/1317=2, 1.8/1489=1 HB3 ASP 120 - HG2 PRO 40 lone 5 83 - 6 - 4.3/1317=2, 1.8/1489=1 HB3 ASP 120 - HG2 PRO 358 lone 3 81 - 3 - HB3 ASP 120 - HG2 PRO 58 lone 3 81 - 3 - 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=15, 16/1.8=13...(31) HB3 TRP 72 - HG3 PRO 340 poor 9 73 - 12 - 3.9/222=5, 1550/2.3=1 HB3 TRP 72 - HG3 PRO 40 poor 9 73 - 12 - 3.9/222=5, 1550/2.3=1 HG2 GLN 64 - HG3 PRO 340 lone 8 95 - 9 - 1536/1.8=2 HG2 GLN 64 - HG3 PRO 40 lone 8 95 - 9 - 1536/1.8=2, ~2334=1 HA ARG 44 - HG3 PRO 340 lone 8 99 - 8 - 4.9/1628=1, 10/3.8=1 HA ARG 44 - HG3 PRO 40 lone 8 99 - 8 - 4.9/1628=1, 10/3.8=1 QB PRO 40 - HG3 PRO 398 poor 7 67 - 10 - 1535=2, 17/2.3=1 QB PRO 40 - HG3 PRO 98 poor 7 67 - 10 - 1535=2, 17/2.3=1 HB3 ASP 120 - HG3 PRO 340 lone 4 83 - 5 - 4.3/1562=2, 1486/1.8=1 HB3 ASP 120 - HG3 PRO 40 lone 4 83 - 5 - 4.3/1562=2, 1486/1.8=1 HA ARG 44 - HG3 PRO 98 lone 0 66 - 1 - HA ARG 44 - HG3 PRO 398 lone 0 66 - 1 - HB3 TRP 72 - HG3 PRO 398 lone 0 42 - 1 - HB3 TRP 72 - HG3 PRO 98 lone 0 42 - 1 - HG2 GLN 64 - HG3 PRO 398 lone 0 59 - 1 - HG2 GLN 64 - HG3 PRO 98 lone 0 59 - 1 - HB3 ASP 120 - HG3 PRO 398 lone 0 49 - 0 - HB3 ASP 120 - HG3 PRO 98 lone 0 49 - 0 - 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, 16/2.2=6...(22) HG2 PRO 97 - HG3 PRO 398 poor 7 59 - 12 - 3409/4.6=3, 3387=2...(4) HG2 PRO 58 - HG3 PRO 398 lone 6 63 - 9 - HG2 PRO 58 - HG3 PRO 98 lone 5 63 - 9 - HG2 PRO 58 - HG3 PRO 340 lone 5 97 - 5 - HG2 PRO 58 - HG3 PRO 40 lone 5 97 - 5 - HB2 GLN 64 - HG3 PRO 340 lone 4 96 - 4 - HB2 GLN 64 - HG3 PRO 40 lone 4 96 - 4 - HG2 PRO 97 - HG3 PRO 340 lone 3 95 - 4 - HG2 PRO 97 - HG3 PRO 98 lone 3 59 - 6 - 3387=1 HG2 PRO 97 - HG3 PRO 40 lone 3 95 - 3 - QG GLU 54 - HG3 PRO 340 lone 2 99 - 2 - HG2 PRO 40 - HG3 PRO 398 lone 2 67 - 3 - QG GLU 54 - HG3 PRO 40 lone 2 99 - 2 - HG2 PRO 40 - HG3 PRO 98 lone 2 67 - 3 - HB2 PRO 38 - HG3 PRO 340 lone 2 100 - 2 - HB2 PRO 38 - 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 - HG3 GLU 114 - HG3 PRO 340 lone 1 100 - 1 - HG3 GLU 114 - HG3 PRO 40 lone 1 100 - 1 - HB VAL 119 - HG3 PRO 340 lone 1 100 - 1 - HB VAL 119 - HG3 PRO 40 lone 1 100 - 1 - HB2 LEU 89 - HG3 PRO 340 lone 1 100 - 1 - HB2 LEU 89 - HG3 PRO 40 lone 1 100 - 1 - HB VAL 119 - HG3 PRO 398 lone 1 68 - 1 - HB VAL 119 - HG3 PRO 98 lone 1 68 - 1 - QG GLU 54 - HG3 PRO 398 lone 1 65 - 1 - QG GLU 54 - HG3 PRO 98 lone 1 65 - 1 - HG3 GLU 85 - HG3 PRO 340 lone 1 96 - 1 - HG3 GLU 85 - HG3 PRO 40 lone 1 96 - 1 - HG3 GLU 114 - HG3 PRO 398 lone 0 68 - 1 - HG3 GLU 114 - HG3 PRO 98 lone 0 68 - 1 - HG3 GLU 76 - HG3 PRO 340 lone 0 95 - 0 - HG3 GLU 67 - HG3 PRO 398 lone 0 54 - 1 - HG3 GLU 67 - HG3 PRO 98 lone 0 54 - 1 - HB2 PRO 38 - HG3 PRO 398 lone 0 67 - 0 - HG3 GLU 76 - HG3 PRO 40 lone 0 95 - 0 - HB2 PRO 38 - HG3 PRO 98 lone 0 67 - 0 - HB2 LEU 89 - HG3 PRO 398 lone 0 66 - 0 - HB2 LEU 89 - HG3 PRO 98 lone 0 66 - 0 - HG3 GLU 85 - HG3 PRO 98 lone 0 61 - 0 - HG3 GLU 85 - HG3 PRO 398 lone 0 61 - 0 - HG3 GLU 76 - HG3 PRO 98 lone 0 59 - 0 - HG3 GLU 76 - HG3 PRO 398 lone 0 59 - 0 - QB GLN 107 - HG3 PRO 398 lone 0 35 - 1 - QB GLN 107 - HG3 PRO 98 lone 0 35 - 1 - HB2 GLN 64 - HG3 PRO 398 lone 0 61 - 0 - HB2 GLN 64 - HG3 PRO 98 lone 0 61 - 0 - QB GLN 107 - HG3 PRO 340 lone 0 63 - 0 - QB GLN 107 - HG3 PRO 40 lone 0 63 - 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 83 99 - 85 - 1544/1.8=15, 1548/2.3=14...(27) HD3 PRO 40 - HG2 PRO 358 OK 13 97 - 13 - 1551=2, 1.8/1543=1...(4) HD3 PRO 40 - HG2 PRO 58 OK 13 97 - 13 - 1551=2, 1.8/1543=1, 2.9/1536=1 HA VAL 88 - HG2 PRO 358 poor 10 95 - 10 - ~8256=2, ~2139=2, ~2133=1 HA VAL 88 - HG2 PRO 58 poor 10 95 - 10 - ~8256=2, ~2139=2, ~2133=1 HD3 PRO 126 - HG2 PRO 358 lone 6 64 - 9 - 3.8/2159=2, 4082/3.8=1 HD3 PRO 126 - HG2 PRO 58 lone 6 64 - 9 - 3.8/2159=2, 4082/3.8=1 HA VAL 88 - HG2 PRO 340 lone 4 97 - 3 - HA VAL 88 - HG2 PRO 40 lone 3 97 - 3 - HD3 PRO 126 - HG2 PRO 340 lone 1 65 - 1 - HD3 PRO 126 - HG2 PRO 40 lone 1 65 - 1 - 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 - 77 - 1548/2.3=12, 1.8/1542=10...(26) HD3 PRO 98 - HG2 PRO 358 OK 17 90 - 19 - ~8252=2, 1553=2, ~8259=2...(6) HD3 PRO 98 - HG2 PRO 58 OK 16 90 - 18 - ~8252=2, 1553=2, ~8259=1...(6) HA GLU 54 - HG2 PRO 358 OK 16 83 - 19 - 101=4, 2.9/2177=3...(4) HA GLU 54 - HG2 PRO 58 OK 16 83 - 19 - 101=4, 2.9/2177=3...(4) 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 HD3 PRO 98 - HG2 PRO 340 poor 9 92 - 10 - 1548/2.3=2 HD3 PRO 98 - HG2 PRO 40 lone 9 92 - 10 - 1548/2.3=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 4 61 - 7 - 3.8/2159=1 HD2 PRO 126 - HG2 PRO 58 lone 4 61 - 7 - 3.8/2159=1 HA ARG 48 - HG2 PRO 340 lone 1 90 - 2 - HA ARG 48 - HG2 PRO 40 lone 1 90 - 1 - HA GLU 81 - HG2 PRO 358 lone 1 87 - 1 - HA GLU 81 - HG2 PRO 58 lone 1 87 - 1 - HA GLU 81 - HG2 PRO 340 lone 1 89 - 1 - HA GLU 81 - HG2 PRO 40 lone 1 89 - 1 - HA ARG 48 - HG2 PRO 358 lone 1 89 - 1 - HA ARG 48 - HG2 PRO 58 lone 1 89 - 1 - HD2 PRO 126 - HG2 PRO 340 lone 1 63 - 1 - HD2 PRO 126 - HG2 PRO 40 lone 1 63 - 1 - QA GLY 128 - HG2 PRO 340 lone 1 96 - 1 - QA GLY 128 - HG2 PRO 40 lone 1 96 - 1 - QA GLY 128 - HG2 PRO 358 lone 0 94 - 0 - QA GLY 128 - HG2 PRO 58 lone 0 94 - 0 - 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 75 100 - 75 - 1548/2.3=13, 1542/1.8=10...(24) HD3 PRO 40 - HG3 PRO 398 lone 5 67 - 7 - 1548/2.3=2 HD3 PRO 40 - HG3 PRO 98 lone 5 67 - 7 - 1548/2.3=2 HA VAL 88 - HG3 PRO 340 lone 3 90 - 3 - HA VAL 88 - HG3 PRO 40 lone 3 90 - 3 - HA VAL 88 - HG3 PRO 398 lone 1 55 - 1 - HA VAL 88 - HG3 PRO 98 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=12, 1549/2.3=11...(22) HD3 PRO 98 + HG3 PRO 98 OK 57 57 - 100 - 2.3=100 HD3 PRO 98 - HG3 PRO 398 OK 16 57 - 29 - ~409=5, ~413=4, ~3446=4...(10) HD3 PRO 98 - HG3 PRO 340 lone 7 92 - 7 - 1548/2.3=2 HD3 PRO 98 - HG3 PRO 40 lone 6 92 - 7 - 1548/2.3=1 HD2 PRO 40 - HG3 PRO 398 lone 5 66 - 7 - HD2 PRO 40 - HG3 PRO 98 lone 4 66 - 7 - HA GLU 54 - HG3 PRO 340 lone 4 85 - 5 - HA GLU 54 - HG3 PRO 40 lone 4 85 - 5 - HA ARG 48 - HG3 PRO 340 lone 1 90 - 1 - HA ARG 48 - HG3 PRO 40 lone 1 90 - 1 - HA GLU 54 - HG3 PRO 398 lone 1 51 - 2 - HA GLU 54 - HG3 PRO 98 lone 1 51 - 2 - HA GLU 81 - HG3 PRO 98 lone 1 54 - 2 - HA GLU 81 - HG3 PRO 398 lone 1 54 - 2 - HA GLU 81 - HG3 PRO 340 lone 1 89 - 1 - HA GLU 81 - HG3 PRO 40 lone 1 89 - 1 - QA GLY 128 - HG3 PRO 340 lone 1 96 - 1 - HD2 PRO 126 - HG3 PRO 340 lone 1 63 - 1 - QA GLY 128 - HG3 PRO 40 lone 0 96 - 0 - HD2 PRO 126 - HG3 PRO 40 lone 0 63 - 1 - HA ARG 48 - HG3 PRO 398 lone 0 55 - 1 - HA ARG 48 - HG3 PRO 98 lone 0 55 - 1 - HD2 PRO 126 - HG3 PRO 398 lone 0 35 - 1 - HD2 PRO 126 - HG3 PRO 98 lone 0 35 - 1 - QA GLY 128 - HG3 PRO 398 lone 0 61 - 0 - QA GLY 128 - HG3 PRO 98 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 93 99 - 95 - 3.8=93, 1547/1.8=18...(7) HA PRO 40 + HG3 PRO 340 OK 71 99 - 72 - 14/2.2=14, 1547/1.8=13...(17) HA PRO 40 - HG3 PRO 398 lone 5 64 - 8 - 12/2.3=1, 2.2/1535=1 HA PRO 40 - HG3 PRO 98 lone 5 64 - 7 - 12/2.3=1, 2.2/1535=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 398 lone 0 44 - 0 - HA HIS 51 - HG3 PRO 98 lone 0 44 - 0 - 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...(7) HA PRO 40 + HG2 PRO 340 OK 73 100 - 74 - 14/2.2=15, 1546/1.8=15...(16) 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=2, 3.6/1542=1 HA HIS 51 - HG2 PRO 340 lone 2 63 - 3 - HA HIS 51 - HG2 PRO 40 lone 2 63 - 3 - HA HIS 51 - HG2 PRO 358 lone 1 61 - 2 - HA HIS 51 - HG2 PRO 58 lone 1 61 - 2 - 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 - 69 - 1549=16, 2.3/1544=8...(29) HD3 PRO 98 - HD3 PRO 340 poor 9 92 - 10 - 1549=2, 1557/3.7=1 HD3 PRO 98 - HD3 PRO 40 lone 9 92 - 10 - 1549=2, 1557/3.7=1 HA GLU 54 - HD3 PRO 340 lone 3 85 - 4 - HA GLU 54 - HD3 PRO 40 lone 3 85 - 3 - HA ARG 48 - HD3 PRO 340 lone 1 90 - 1 - HA ARG 48 - HD3 PRO 40 lone 1 90 - 1 - HD2 PRO 126 - HD3 PRO 340 lone 1 63 - 1 - HA GLU 81 - HD3 PRO 40 lone 1 89 - 1 - HA GLU 81 - HD3 PRO 340 lone 1 89 - 1 - HD2 PRO 126 - HD3 PRO 40 lone 1 63 - 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 59 100 - 59 - 1548=13, 1544/2.3=6...(28) HD3 PRO 40 - HD3 PRO 398 lone 8 97 - 8 - 1548=2 HD3 PRO 40 - HD3 PRO 98 lone 7 97 - 8 - 1548=2 HA VAL 88 - HD2 PRO 426 lone 3 63 - 5 - HA VAL 88 - HD2 PRO 126 lone 3 63 - 4 - HA VAL 88 - HD2 PRO 340 lone 2 90 - 2 - HA VAL 88 - HD2 PRO 40 lone 2 90 - 2 - 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 398 lone 0 85 - 0 - HA VAL 88 - HD3 PRO 98 lone 0 85 - 0 - Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 4.60 A): 4 out of 8 assignments used, quality = 0.49: HD3 ARG 78 + HD3 PRO 340 OK 17 100 - 17 - 2812=5, 1552/1.8=5, 642/4.8=3 HD3 ARG 78 + HD3 PRO 40 OK 16 100 - 16 - 2812=5, 1552/1.8=5, 642/4.8=3 HB3 TRP 72 + HD3 PRO 340 OK 14 99 - 15 - 1552/1.8=5, 642/4.8=2...(4) HB3 TRP 72 + HD3 PRO 40 OK 14 99 - 14 - 1552/1.8=5, 642/4.8=2...(4) HB2 ASP 37 - HD3 PRO 340 lone 7 76 - 10 - 642/4.8=5, 1552/1.8=3, 642/641=1 HB2 ASP 37 - HD3 PRO 40 lone 7 76 - 9 - 642/4.8=5, 1552/1.8=2, 642/641=1 QB TYR 52 - HD3 PRO 340 lone 6 92 - 6 - 1552/1.8=2 QB TYR 52 - HD3 PRO 40 lone 6 92 - 6 - 1552/1.8=2 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 84 100 - 85 - 1542=16, 1.8/1544=15...(27) HB2 PRO 38 - HD3 PRO 340 OK 15 100 - 15 - 4.0/641=7, 1508/3.7=2...(4) HB2 PRO 38 - HD3 PRO 40 OK 15 100 - 15 - 4.0/641=9, 1508/3.7=1 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=3, 1543/1.8=1, 1536/2.9=1 HG2 PRO 97 - HD3 PRO 340 lone 9 95 - 10 - 3408/3.7=2 HG2 PRO 97 - HD3 PRO 40 lone 9 95 - 9 - 3408/3.7=2 HB2 GLN 64 - HD3 PRO 40 lone 8 96 - 8 - 162/2.9=1 HB2 GLN 64 - HD3 PRO 340 lone 8 96 - 8 - 162/2.9=1 QG GLU 54 - HD3 PRO 340 lone 5 99 - 5 - QG GLU 54 - HD3 PRO 40 lone 5 99 - 5 - HB VAL 119 - HD3 PRO 340 lone 3 100 - 3 - HB VAL 119 - HD3 PRO 40 lone 3 100 - 3 - HG3 GLU 67 - HD3 PRO 340 lone 3 89 - 3 - HG3 GLU 67 - HD3 PRO 40 lone 3 89 - 3 - HG3 GLU 114 - HD3 PRO 340 lone 3 100 - 3 - HG3 GLU 114 - HD3 PRO 40 lone 3 100 - 3 - HB2 LEU 89 - HD3 PRO 340 lone 3 100 - 3 - HB2 LEU 89 - HD3 PRO 40 lone 3 100 - 2 - HG3 GLU 85 - HD3 PRO 340 lone 2 96 - 2 - HG3 GLU 85 - HD3 PRO 40 lone 2 96 - 2 - 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): 0 out of 24 assignments used, low quality = 0.40: HB3 TRP 72 - HD2 PRO 340 OK 13 99 - 13 - 1550/1.8=6, 642/4.8=1, ~230=1 HB3 TRP 72 - HD2 PRO 40 OK 12 99 - 12 - 1550/1.8=5, 642/4.8=1 HD3 ARG 78 - HD2 PRO 340 OK 12 100 - 12 - 1550/1.8=6, 642/4.8=2 HD3 ARG 78 - HD2 PRO 40 OK 11 100 - 11 - 1550/1.8=6, 642/4.8=2 HD3 ARG 78 - HD3 PRO 398 lone 7 97 - 7 - 2810/2.5=3, ~2813=1 HB2 ASP 37 - HD2 PRO 340 lone 6 76 - 8 - 642/4.8=5, 1550/1.8=3 HD3 ARG 78 - HD3 PRO 98 lone 6 97 - 6 - 2810/2.5=3, ~2813=1 QB TYR 52 - HD2 PRO 340 lone 6 92 - 6 - 1550/1.8=2 HB2 ASP 37 - HD2 PRO 40 lone 6 76 - 7 - 642/4.8=4, 1550/1.8=3 QB TYR 52 - HD2 PRO 40 lone 6 92 - 6 - 1550/1.8=2 QB TYR 52 - HD3 PRO 398 lone 4 87 - 4 - QB TYR 52 - HD3 PRO 98 lone 4 87 - 4 - HB2 ASP 37 - HD2 PRO 126 lone 2 50 - 4 - ~1484=3 HB2 ASP 37 - HD2 PRO 426 lone 2 50 - 4 - ~1484=3 HB3 TRP 72 - HD3 PRO 398 lone 1 96 - 1 - HB3 TRP 72 - HD3 PRO 98 lone 1 96 - 1 - QB TYR 52 - HD2 PRO 126 lone 1 64 - 2 - QB TYR 52 - HD2 PRO 426 lone 1 64 - 2 - HB2 ASP 37 - HD3 PRO 398 lone 1 71 - 1 - HB2 ASP 37 - HD3 PRO 98 lone 1 71 - 1 - HB3 TRP 72 - HD2 PRO 126 lone 1 74 - 1 - HB3 TRP 72 - HD2 PRO 426 lone 1 74 - 1 - HD3 ARG 78 - HD2 PRO 426 lone 0 75 - 1 - HD3 ARG 78 - HD2 PRO 126 lone 0 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 - 2.3/1548=13, 1543=12...(27) HG2 PRO 97 + HD3 PRO 398 OK 51 97 - 53 - 3409/2.5=10, 3388/3.8=8...(20) QG GLU 125 - HD2 PRO 126 OK 24 48 - 50 - 4.5=36, ~4082=8...(6) HG2 PRO 58 - HD3 PRO 398 OK 17 80 - 21 - 1543=3, ~8252=2, ~8259=2...(6) HG2 PRO 58 - HD3 PRO 98 OK 17 80 - 21 - 1543=2, ~8252=2, ~8259=2...(6) HG2 PRO 97 - HD3 PRO 98 OK 12 97 - 13 - 2.3/3399=3, 2.3/3398=3 HG2 PRO 58 - HD2 PRO 340 poor 10 85 - 12 - 1542/1.8=2, 1543=2 HB2 PRO 38 - HD2 PRO 340 poor 10 95 - 10 - 4.0/1561=2, 1502/3.7=2...(5) HG2 PRO 97 - HD2 PRO 340 lone 10 100 - 10 - 3408/3.7=2, 3.8/3447=1 HG2 PRO 58 - HD2 PRO 40 poor 10 85 - 11 - 1542/1.8=2, 1543=2 HG2 PRO 40 - HD3 PRO 398 poor 10 90 - 11 - 2.3/1548=2, 1543=1 HG2 PRO 40 - HD3 PRO 98 poor 9 90 - 10 - 2.3/1548=2, 1543=1 HG2 PRO 97 - HD2 PRO 40 lone 9 100 - 9 - 3408/3.7=2, 3.8/3447=1 HB2 PRO 38 - HD2 PRO 40 lone 8 95 - 9 - 4.0/1561=3, 1551/1.8=1 QG GLU 125 - HD2 PRO 426 poor 8 48 - 17 - 1462/3.8=4, ~4082=3...(7) HB2 GLN 64 - HD2 PRO 40 lone 7 100 - 7 - 162/2.9=1 HB2 GLN 64 - HD2 PRO 340 lone 7 100 - 7 - 162/2.9=1 QG GLU 54 - HD2 PRO 340 lone 5 90 - 6 - QG GLU 54 - HD3 PRO 398 lone 5 85 - 6 - 4.3/600=1 QG GLU 54 - HD3 PRO 98 lone 5 85 - 6 - 4.3/600=1 QG GLU 54 - HD2 PRO 40 lone 5 90 - 6 - HG2 PRO 58 - HD2 PRO 426 lone 5 58 - 8 - 2159/3.8=1 HG2 PRO 58 - HD2 PRO 126 lone 5 58 - 8 - 2159/3.8=1 HB2 PRO 38 - HD3 PRO 398 lone 4 90 - 4 - 4.0/1561=1 HB2 PRO 38 - HD3 PRO 98 lone 4 90 - 4 - 4.0/1561=1 HG2 PRO 97 - HD2 PRO 426 lone 3 75 - 4 - HG2 PRO 97 - HD2 PRO 126 lone 3 75 - 4 - HB VAL 119 - HD2 PRO 340 lone 3 97 - 3 - HG3 GLU 114 - HD2 PRO 340 lone 3 97 - 3 - HB VAL 119 - HD3 PRO 398 lone 3 93 - 3 - HB VAL 119 - HD2 PRO 40 lone 3 97 - 3 - HG3 GLU 114 - HD2 PRO 40 lone 3 97 - 3 - HB VAL 119 - HD3 PRO 98 lone 3 93 - 3 - HG3 GLU 67 - HD2 PRO 340 lone 2 68 - 3 - HG3 GLU 67 - HD2 PRO 40 lone 2 68 - 3 - HB2 LEU 89 - HD2 PRO 340 lone 2 93 - 2 - HB2 LEU 89 - HD2 PRO 40 lone 2 93 - 2 - HG3 GLU 114 - HD3 PRO 398 lone 1 93 - 2 - HG3 GLU 114 - HD3 PRO 98 lone 1 93 - 1 - HG3 GLU 85 - HD2 PRO 340 lone 1 81 - 1 - HG3 GLU 85 - HD2 PRO 40 lone 1 81 - 1 - QB GLN 107 - HD3 PRO 398 lone 1 80 - 1 - QG GLU 125 - HD3 PRO 398 lone 1 68 - 2 - QB GLN 107 - HD3 PRO 98 lone 1 80 - 1 - QG GLU 125 - HD3 PRO 98 lone 1 68 - 2 - QB GLN 107 - HD2 PRO 126 lone 1 58 - 2 - QB GLN 107 - HD2 PRO 426 lone 1 58 - 2 - HG3 GLU 76 - HD2 PRO 340 lone 1 100 - 1 - HG3 GLU 76 - HD2 PRO 40 lone 1 100 - 1 - HG2 PRO 40 - HD2 PRO 426 lone 1 67 - 1 - HG2 PRO 40 - HD2 PRO 126 lone 1 67 - 1 - HB2 GLN 64 - HD3 PRO 398 lone 1 97 - 1 - HB2 GLN 64 - HD3 PRO 98 lone 1 97 - 1 - HG3 GLU 76 - HD3 PRO 398 lone 1 97 - 1 - HG3 GLU 85 - HD3 PRO 398 lone 1 75 - 1 - HG3 GLU 76 - HD3 PRO 98 lone 1 97 - 1 - HG3 GLU 85 - HD3 PRO 98 lone 1 75 - 1 - HG3 GLU 67 - HD3 PRO 398 lone 1 63 - 1 - HG3 GLU 67 - HD3 PRO 98 lone 1 63 - 1 - QG GLU 54 - HD2 PRO 426 lone 1 63 - 1 - QG GLU 54 - HD2 PRO 126 lone 1 63 - 1 - HB2 LEU 89 - HD3 PRO 398 lone 1 88 - 1 - HB2 LEU 89 - HD3 PRO 98 lone 1 88 - 1 - HB VAL 119 - HD2 PRO 426 lone 0 71 - 1 - HB VAL 119 - HD2 PRO 126 lone 0 71 - 1 - HG3 GLU 114 - HD2 PRO 426 lone 0 71 - 1 - HG3 GLU 114 - HD2 PRO 126 lone 0 71 - 1 - HG3 GLU 76 - HD2 PRO 426 lone 0 75 - 1 - HG3 GLU 76 - HD2 PRO 126 lone 0 75 - 1 - QB GLN 107 - HD2 PRO 340 lone 0 85 - 0 - QB GLN 107 - HD2 PRO 40 lone 0 85 - 0 - HB2 PRO 38 - HD2 PRO 426 lone 0 67 - 1 - HB2 PRO 38 - HD2 PRO 126 lone 0 67 - 1 - QG GLU 125 - HD2 PRO 340 lone 0 73 - 0 - QG GLU 125 - HD2 PRO 40 lone 0 73 - 0 - HG3 GLU 85 - HD2 PRO 426 lone 0 54 - 1 - HG3 GLU 85 - HD2 PRO 126 lone 0 54 - 1 - HB2 GLN 64 - HD2 PRO 426 lone 0 75 - 0 - HB2 GLN 64 - HD2 PRO 126 lone 0 75 - 0 - HB2 LEU 89 - HD2 PRO 426 lone 0 66 - 0 - HB2 LEU 89 - HD2 PRO 126 lone 0 66 - 0 - HG3 GLU 67 - HD2 PRO 126 lone 0 44 - 0 - HG3 GLU 67 - HD2 PRO 426 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: HA3 GLY 39 + HD3 PRO 40 OK 96 100 - 96 - 3.7=89, 1505/1.8=22...(15) HA3 GLY 39 + HD3 PRO 340 OK 71 100 - 71 - 1506=20, 1505/1.8=15...(16) 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 40 lone 4 100 - 4 - HA GLU 67 - HD3 PRO 340 lone 4 100 - 4 - HA2 GLY 57 - HD3 PRO 340 lone 3 99 - 3 - HA2 GLY 57 - HD3 PRO 40 lone 3 99 - 3 - HA LEU 86 - HD3 PRO 340 lone 2 73 - 3 - 4.0/3062=1 HA LEU 86 - HD3 PRO 40 lone 2 73 - 3 - 4.0/3062=1 HA ALA 117 - HD3 PRO 340 lone 2 65 - 2 - HA ALA 117 - HD3 PRO 40 lone 2 65 - 2 - HA GLU 53 - HD3 PRO 340 lone 1 85 - 2 - HA GLU 53 - HD3 PRO 40 lone 1 85 - 2 - HA LEU 118 - HD3 PRO 340 lone 1 78 - 1 - HA LEU 118 - HD3 PRO 40 lone 1 78 - 1 - 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: HA2 GLY 39 + HD3 PRO 40 OK 95 100 - 95 - 3.7=87, 1.8/1506=19...(16) HA2 GLY 39 + HD3 PRO 340 OK 71 100 - 71 - 1501=20, 1.8/1506=14...(17) HD2 PRO 58 - HD3 PRO 340 poor 7 71 - 10 - 2.3/1542=2 HD2 PRO 58 - HD3 PRO 40 poor 7 71 - 10 - 2.3/1542=2 HA ALA 43 - HD3 PRO 40 lone 6 85 - 8 - ~1628=2, ~1629=2, ~695=1 HA ALA 43 - HD3 PRO 340 lone 6 85 - 7 - ~1628=2, ~1629=1, ~695=1 HA LEU 68 - HD3 PRO 40 lone 6 100 - 6 - 2518/4.8=1 HA LEU 68 - HD3 PRO 340 lone 6 100 - 6 - 2518/4.8=1 HA ALA 42 - HD3 PRO 340 lone 5 99 - 5 - ~702=1, 954/3.7=1 HA LEU 96 - HD3 PRO 340 lone 4 100 - 4 - HA LEU 96 - HD3 PRO 40 lone 4 100 - 4 - HA ALA 42 - HD3 PRO 40 lone 4 99 - 4 - HA GLU 85 - HD3 PRO 340 lone 2 99 - 2 - HA GLU 85 - HD3 PRO 40 lone 2 99 - 2 - HA GLU 114 - HD3 PRO 340 lone 2 81 - 2 - HA GLU 114 - HD3 PRO 40 lone 2 81 - 2 - HA GLU 90 - HD3 PRO 340 lone 0 60 - 1 - HA GLU 90 - HD3 PRO 40 lone 0 60 - 1 - Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 2 out of 54 assignments used, quality = 0.94: HA2 GLY 39 + HD2 PRO 40 OK 86 100 - 86 - 3.7=66, 1501/1.8=17...(16) HA2 GLY 39 + HD2 PRO 340 OK 59 100 - 59 - 1501/1.8=12, 1.8/1505=10...(17) HA2 GLY 39 - HD3 PRO 398 OK 24 97 - 25 - 1500/2.5=6, ~1499=4...(8) HA2 GLY 39 - HD3 PRO 98 OK 23 97 - 24 - 1500/2.5=6, ~1499=4...(8) HD2 PRO 58 - HD3 PRO 398 OK 12 66 - 19 - 996/2.3=2, 2.3/1543=2...(5) HD2 PRO 58 - HD3 PRO 98 OK 12 66 - 19 - 996/2.3=2, 2.3/1543=2...(4) HA LEU 96 - HD3 PRO 398 lone 7 97 - 7 - 4.8/3447=4, 3.8/1108=1 HD2 PRO 58 - HD2 PRO 340 lone 7 71 - 9 - 2.3/1543=1 HD2 PRO 58 - HD2 PRO 40 lone 7 71 - 9 - 2.3/1543=1 HA ALA 43 - HD2 PRO 40 lone 6 85 - 7 - ~1628=2, ~1629=1, ~695=1 HA ALA 43 - HD2 PRO 340 lone 5 85 - 6 - ~1628=1, ~1629=1, ~695=1 HA LEU 68 - HD2 PRO 340 lone 5 100 - 5 - HA LEU 68 - HD2 PRO 40 lone 5 100 - 5 - HA LEU 96 - HD2 PRO 340 lone 4 100 - 4 - HD2 PRO 58 - HD2 PRO 426 lone 4 46 - 9 - HD2 PRO 58 - HD2 PRO 126 lone 4 46 - 9 - HA LEU 96 - HD2 PRO 40 lone 4 100 - 4 - HA ALA 42 - HD2 PRO 340 lone 4 99 - 4 - ~702=1 HA ALA 42 - HD2 PRO 40 lone 3 99 - 3 - HA GLU 85 - HD3 PRO 98 lone 2 95 - 2 - HA GLU 85 - HD3 PRO 398 lone 2 95 - 2 - HA LEU 96 - HD3 PRO 98 lone 2 97 - 2 - HA GLU 85 - HD2 PRO 340 lone 2 99 - 2 - HA GLU 85 - HD2 PRO 40 lone 2 99 - 2 - HA LEU 68 - HD3 PRO 398 lone 1 97 - 1 - HA LEU 68 - HD3 PRO 98 lone 1 97 - 1 - HA GLU 114 - HD2 PRO 340 lone 1 81 - 2 - HA GLU 114 - HD2 PRO 40 lone 1 81 - 2 - HA LEU 96 - HD2 PRO 426 lone 1 76 - 2 - HA LEU 96 - HD2 PRO 126 lone 1 76 - 2 - HA2 GLY 39 - HD2 PRO 426 lone 1 75 - 1 - HA2 GLY 39 - HD2 PRO 126 lone 1 75 - 1 - HA GLU 114 - HD3 PRO 98 lone 1 75 - 1 - HA GLU 114 - HD3 PRO 398 lone 1 75 - 1 - HA ALA 43 - HD3 PRO 398 lone 0 80 - 1 - HA ALA 43 - HD3 PRO 98 lone 0 80 - 1 - HA LEU 68 - HD2 PRO 426 lone 0 76 - 1 - HA LEU 68 - HD2 PRO 126 lone 0 76 - 1 - HA ALA 42 - HD3 PRO 398 lone 0 95 - 0 - HA ALA 42 - HD3 PRO 98 lone 0 95 - 0 - HA GLU 85 - HD2 PRO 126 lone 0 73 - 1 - HA GLU 85 - HD2 PRO 426 lone 0 73 - 1 - HA GLU 90 - HD2 PRO 340 lone 0 60 - 0 - HA GLU 90 - HD2 PRO 40 lone 0 60 - 0 - HA ALA 42 - HD2 PRO 126 lone 0 73 - 0 - HA ALA 42 - HD2 PRO 426 lone 0 73 - 0 - HA ALA 43 - HD2 PRO 126 lone 0 58 - 0 - HA ALA 43 - HD2 PRO 426 lone 0 58 - 0 - HA GLU 114 - HD2 PRO 426 lone 0 54 - 0 - HA GLU 114 - HD2 PRO 126 lone 0 54 - 0 - HA GLU 90 - HD3 PRO 398 lone 0 55 - 0 - HA GLU 90 - HD3 PRO 98 lone 0 55 - 0 - HA GLU 90 - HD2 PRO 126 lone 0 38 - 0 - HA GLU 90 - HD2 PRO 426 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: HA3 GLY 39 + HD2 PRO 40 OK 93 99 - 93 - 3.7=82, 1506/1.8=19...(15) HA3 GLY 39 + HD2 PRO 340 OK 69 99 - 69 - 1505=16, 1506/1.8=14...(18) HA3 GLY 39 - HD3 PRO 398 OK 27 95 - 28 - 1499/2.5=7, ~1500=5...(9) HA3 GLY 39 - HD3 PRO 98 OK 26 95 - 28 - 1499/2.5=7, ~1500=5...(9) HA GLU 60 - HD2 PRO 340 lone 5 100 - 5 - HA GLU 60 - HD2 PRO 40 lone 5 100 - 5 - HA2 GLY 57 - HD2 PRO 426 lone 4 71 - 5 - HA2 GLY 57 - HD2 PRO 126 lone 4 71 - 5 - HA GLU 67 - HD2 PRO 340 lone 4 99 - 4 - HA GLU 67 - HD2 PRO 40 lone 4 99 - 4 - HA GLU 60 - HD3 PRO 398 lone 3 96 - 3 - HA GLU 60 - HD3 PRO 98 lone 3 96 - 3 - HA2 GLY 57 - HD3 PRO 398 lone 3 93 - 3 - HA2 GLY 57 - HD3 PRO 98 lone 3 93 - 3 - HA2 GLY 57 - HD2 PRO 340 lone 3 97 - 3 - HA2 GLY 57 - HD2 PRO 40 lone 3 97 - 3 - HA GLU 67 - HD3 PRO 398 lone 2 96 - 2 - HA GLU 67 - HD3 PRO 98 lone 2 96 - 2 - HA GLU 53 - HD2 PRO 340 lone 2 92 - 2 - HA ALA 117 - HD2 PRO 340 lone 2 76 - 2 - HA GLU 53 - HD2 PRO 40 lone 2 92 - 2 - HA ALA 117 - HD2 PRO 40 lone 2 76 - 2 - HA GLU 53 - HD3 PRO 398 lone 2 87 - 2 - HA GLU 53 - HD3 PRO 98 lone 2 87 - 2 - HA ALA 117 - HD3 PRO 398 lone 2 71 - 2 - HA ALA 117 - HD3 PRO 98 lone 2 71 - 2 - HA3 GLY 39 - HD2 PRO 426 lone 1 73 - 2 - HA3 GLY 39 - HD2 PRO 126 lone 1 73 - 2 - HA LEU 86 - HD2 PRO 340 lone 1 63 - 2 - HA LEU 86 - HD2 PRO 40 lone 1 63 - 2 - HA GLU 60 - HD2 PRO 426 lone 1 75 - 1 - HA GLU 60 - HD2 PRO 126 lone 1 75 - 1 - HA LEU 118 - HD2 PRO 340 lone 1 68 - 1 - HA LEU 118 - HD2 PRO 40 lone 1 68 - 1 - HA GLU 76 - HD3 PRO 398 lone 1 66 - 1 - HA GLU 76 - HD3 PRO 98 lone 1 66 - 1 - HA GLU 53 - HD2 PRO 426 lone 1 64 - 1 - HA GLU 53 - HD2 PRO 126 lone 1 64 - 1 - HA GLU 76 - HD2 PRO 340 lone 1 71 - 1 - HA GLU 76 - HD2 PRO 40 lone 1 71 - 1 - HA LEU 118 - HD3 PRO 398 lone 0 63 - 1 - HA LEU 118 - HD3 PRO 98 lone 0 63 - 1 - HA GLU 67 - HD2 PRO 126 lone 0 74 - 1 - HA GLU 67 - HD2 PRO 426 lone 0 74 - 1 - HA LEU 86 - HD3 PRO 98 lone 0 58 - 1 - HA LEU 86 - HD3 PRO 398 lone 0 58 - 1 - HA GLU 76 - HD2 PRO 126 lone 0 46 - 1 - HA GLU 76 - HD2 PRO 426 lone 0 46 - 1 - HA ALA 117 - HD2 PRO 426 lone 0 50 - 1 - HA ALA 117 - HD2 PRO 126 lone 0 50 - 1 - HA LEU 118 - HD2 PRO 126 lone 0 44 - 1 - HA LEU 118 - HD2 PRO 426 lone 0 44 - 1 - HA LEU 86 - HD2 PRO 426 lone 0 40 - 1 - HA LEU 86 - HD2 PRO 126 lone 0 40 - 1 - Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 4 out of 12 assignments used, quality = 0.71: H GLU 41 + HD3 PRO 340 OK 39 92 - 43 - 3.6/18=13, 3.6/13=11...(6) H GLY 121 + HD3 PRO 340 OK 26 96 - 28 - 1316/2.9=10, 1317/2.3=5...(6) H GLY 121 + HD3 PRO 40 OK 26 96 - 27 - 1316/2.9=10, 1317/2.3=5...(6) H GLU 41 + HD3 PRO 40 OK 13 92 - 14 - 1562/2.3=5, 1566/2.3=4...(4) H LEU 73 - HD3 PRO 340 lone 9 93 - 10 - 4.5/1550=4, 1562/2.3=1 H LEU 73 - HD3 PRO 40 lone 9 93 - 9 - 4.5/1550=4, 1562/2.3=1 H ARG 70 - HD3 PRO 340 lone 7 90 - 8 - 196/3.7=1, 1562/2.3=1 H VAL 104 - HD3 PRO 340 lone 7 96 - 7 - 1562/2.3=1, 1560/1.8=1 H ARG 70 - HD3 PRO 40 lone 7 90 - 7 - 196/3.7=1 H VAL 104 - HD3 PRO 40 lone 7 96 - 7 - 1562/2.3=1 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 = 0.99: H GLY 39 + HD3 PRO 40 OK 97 99 - 98 - 4.8=92, 3.0/1501=23...(17) H GLY 39 + HD3 PRO 340 OK 78 99 - 80 - 641=20, 3.0/1501=17...(17) H CYS 69 - HD3 PRO 340 lone 8 100 - 8 - 1513/3.7=1, 4.6/1558=1 H CYS 69 - HD3 PRO 40 lone 8 100 - 7 - 1513/3.7=1, 4.6/1558=1 H GLU 60 - HD3 PRO 340 lone 7 99 - 7 - 859/1.8=1, 1533/3.7=1...(4) H GLU 60 - HD3 PRO 40 lone 7 99 - 7 - 859/1.8=1, 1533/3.7=1 H GLN 105 - HD3 PRO 340 lone 6 98 - 6 - 6.6/518=1, 4.7/1558=1 H GLN 105 - HD3 PRO 40 lone 6 98 - 6 - 6.6/518=1, 4.7/1558=1 Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A): 6 out of 36 assignments used, quality = 0.82: H GLU 41 + HD2 PRO 340 OK 39 92 - 43 - 3.6/12=11, 1558/1.8=10...(6) H GLY 121 + HD2 PRO 340 OK 28 96 - 30 - 1316/2.9=10, 1558/1.8=7...(6) H GLY 121 + HD2 PRO 40 OK 28 96 - 29 - 1316/2.9=10, 1558/1.8=7...(6) H VAL 104 + HD3 PRO 98 OK 19 91 - 21 - 3576/3.0=3, 735/2.3=3...(11) H VAL 104 + HD3 PRO 398 OK 19 91 - 21 - 3576/3.0=3, 3699/2.3=3...(11) H GLU 41 + HD2 PRO 40 OK 14 92 - 16 - 1562/2.3=5, 1566/2.3=4...(4) H GLU 41 - HD2 PRO 426 poor 10 64 - 16 - 734/3.0=3, ~22=2, ~20=2...(7) H GLU 41 - HD2 PRO 126 poor 10 64 - 15 - 734/3.0=2, ~22=2, ~20=2...(7) H ARG 124 - HD3 PRO 398 poor 10 68 - 14 - 1330/2.5=11, 1330/3447=1 H LEU 73 - HD2 PRO 340 lone 9 93 - 10 - 4.5/1552=3, 1558/1.8=2 H LEU 73 - HD2 PRO 40 lone 9 93 - 9 - 4.5/1552=3, 1558/1.8=2 H ARG 124 - HD3 PRO 98 poor 9 68 - 13 - 1330/2.5=11 H ARG 70 - HD2 PRO 340 lone 7 90 - 8 - 1558/1.8=2, 196/3.7=1 H VAL 104 - HD2 PRO 340 lone 7 96 - 7 - 1558/1.8=2, 1562/2.3=1 H VAL 104 - HD2 PRO 40 lone 7 96 - 7 - 1558/1.8=2, 1562/2.3=1 H ARG 70 - HD2 PRO 40 lone 7 90 - 8 - 1558/1.8=2, 196/3.7=1 H ARG 124 - HD2 PRO 126 poor 7 48 - 14 - 590/4.7=11, 1337/4.8=3 H GLU 41 - HD3 PRO 398 lone 6 87 - 7 - 3.6/12=2, 3.6/17=2 H VAL 104 - HD2 PRO 126 lone 6 68 - 9 - ~3587=2, 734/3.0=1, 728/3.0=1 H GLU 41 - HD3 PRO 98 lone 6 87 - 7 - 3.6/12=2, 3.6/17=2 H VAL 104 - HD2 PRO 426 lone 6 68 - 9 - ~3587=2, 734/3.0=1, 728/3.0=1 H ARG 124 - HD2 PRO 426 lone 5 48 - 10 - 590/4.8=7, 1337/4.8=3 H GLY 121 - HD3 PRO 398 lone 3 91 - 3 - ~3610=1 H GLY 121 - HD3 PRO 98 lone 3 91 - 3 - ~3610=1 H LEU 73 - HD3 PRO 398 lone 3 88 - 3 - ~1115=1 H LEU 73 - HD3 PRO 98 lone 3 88 - 3 - H ARG 70 - HD3 PRO 398 lone 2 85 - 2 - H ARG 70 - HD3 PRO 98 lone 2 85 - 2 - H ARG 124 - HD2 PRO 340 lone 1 73 - 1 - H ARG 70 - HD2 PRO 426 lone 1 63 - 1 - H ARG 70 - HD2 PRO 126 lone 1 63 - 1 - H ARG 124 - HD2 PRO 40 lone 1 73 - 1 - H GLY 121 - HD2 PRO 426 lone 1 68 - 1 - H GLY 121 - HD2 PRO 126 lone 1 68 - 1 - H LEU 73 - HD2 PRO 426 lone 1 66 - 1 - H LEU 73 - HD2 PRO 126 lone 1 66 - 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=91, 641/1.8=24...(16) H GLY 39 + HD2 PRO 340 OK 77 99 - 79 - 641/1.8=19, 3.0/1505=14...(16) H GLY 39 + HD3 PRO 398 OK 47 95 - 49 - 114/2.5=18, 640/1.8=10...(12) H GLY 39 + HD3 PRO 98 OK 45 95 - 48 - 114/2.5=17, 640/1.8=10...(11) H GLN 105 - HD3 PRO 398 OK 16 94 - 17 - 513/3.6=3, 1217/3.0=3...(7) H GLN 105 - HD3 PRO 98 OK 16 94 - 17 - 513/3.6=3, 1217/3.0=3...(7) H GLU 60 - HD2 PRO 340 lone 9 99 - 9 - 1559/1.8=1, 1533/3.7=1, 859=1 H GLU 60 - HD2 PRO 40 lone 9 99 - 9 - 1559/1.8=1, 1533/3.7=1, 859=1 H CYS 69 - HD2 PRO 340 lone 7 100 - 7 - 1559/1.8=1, 1513/3.7=1 H CYS 69 - HD2 PRO 40 lone 7 100 - 7 - 1559/1.8=1, 1513/3.7=1 H GLU 60 - HD3 PRO 398 lone 7 95 - 7 - 859=1 H GLU 60 - HD3 PRO 98 lone 7 95 - 7 - 859=1 H GLN 105 - HD2 PRO 340 lone 5 98 - 5 - 1559/1.8=1 H GLN 105 - HD2 PRO 40 lone 5 98 - 5 - 1559/1.8=1 H GLN 105 - HD2 PRO 126 lone 3 72 - 4 - 4085/3.0=2 H GLN 105 - HD2 PRO 426 lone 3 72 - 4 - 4085/3.0=2 H GLU 60 - HD2 PRO 426 lone 3 72 - 4 - H GLU 60 - HD2 PRO 126 lone 3 72 - 4 - H GLY 39 - HD2 PRO 426 lone 2 72 - 3 - H GLY 39 - HD2 PRO 126 lone 2 72 - 3 - H CYS 69 - HD3 PRO 398 lone 2 97 - 2 - H CYS 69 - HD3 PRO 98 lone 2 97 - 2 - 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): 6 out of 24 assignments used, quality = 0.83: H GLU 41 + HG3 PRO 340 OK 44 98 - 45 - 3.6/1546=14, 3.6/1538=12...(6) H GLY 121 + HG3 PRO 340 OK 27 99 - 27 - 1316/2.2=11, 1558/2.3=6...(5) H GLU 41 + HG3 PRO 40 OK 26 98 - 27 - 3.6/1546=19, 1566/1.8=4...(4) H GLY 121 + HG3 PRO 40 OK 25 99 - 25 - 1316/2.2=11, 1558/2.3=6...(4) H VAL 104 + HG3 PRO 98 OK 14 66 - 22 - 735/1.8=3, 3576/2.3=3...(11) H VAL 104 + HG3 PRO 398 OK 14 66 - 21 - 3576/2.3=3, 735/1.8=3...(11) H LEU 73 - HG3 PRO 340 lone 8 83 - 9 - 1558/2.3=2, 1560/2.3=1 H LEU 73 - HG3 PRO 40 lone 7 83 - 9 - 1558/2.3=2, 1560/2.3=1 H VAL 104 - HG3 PRO 340 lone 7 99 - 7 - 1558/2.3=2, 730/2.2=1 H VAL 104 - HG3 PRO 40 lone 6 99 - 6 - 1558/2.3=2, 730/2.2=1 H ARG 70 - HG3 PRO 340 lone 6 97 - 6 - 1558/2.3=2 H ARG 70 - HG3 PRO 40 lone 5 97 - 5 - 1558/2.3=2 H ALA 115 - HG3 PRO 340 lone 4 71 - 5 - 4.6/1563=1 H ALA 115 - HG3 PRO 40 lone 4 71 - 5 - 4.6/1563=1 H GLU 41 - HG3 PRO 398 lone 4 64 - 6 - 3.6/1535=1 H GLU 41 - HG3 PRO 98 lone 3 64 - 5 - 3.6/1535=1 H ALA 115 - HG3 PRO 398 lone 2 41 - 6 - 4.6/1563=2 H ALA 115 - HG3 PRO 98 lone 2 41 - 6 - 4.6/1563=2 H GLY 121 - HG3 PRO 398 lone 1 66 - 2 - H GLY 121 - HG3 PRO 98 lone 1 66 - 2 - H ARG 70 - HG3 PRO 398 lone 1 63 - 2 - H ARG 70 - HG3 PRO 98 lone 1 63 - 2 - H LEU 73 - HG3 PRO 398 lone 1 49 - 2 - H LEU 73 - HG3 PRO 98 lone 1 49 - 2 - Peak 1563 from c13no.peaks (8.51, 2.11, 27.95 ppm; 4.49 A): 0 out of 28 assignments used, low quality = 0.00: H GLN 101 - HG3 PRO 398 poor 9 58 - 16 - 3438/3.8=8, 1135/2.3=3...(4) H ALA 116 - HG3 PRO 398 poor 9 66 - 13 - 3438/3.8=2, ~1622=1...(4) H GLN 101 - HG3 PRO 98 poor 9 58 - 15 - 3438/3.8=7, 1135/2.3=3...(4) H ALA 116 - HG3 PRO 98 poor 9 66 - 13 - 3438/3.8=2, ~1622=1...(4) H ALA 116 - HG3 PRO 340 lone 5 100 - 5 - H ALA 116 - HG3 PRO 40 lone 5 100 - 5 - H LEU 68 - HG3 PRO 340 lone 5 100 - 5 - H LEU 68 - HG3 PRO 40 lone 5 100 - 5 - H GLN 59 - HG3 PRO 398 lone 4 47 - 8 - 3438/3.8=2, 834/2.3=1 H GLN 59 - HG3 PRO 98 lone 4 47 - 8 - 3438/3.8=2 H GLN 59 - HG3 PRO 340 lone 3 81 - 4 - H GLN 59 - HG3 PRO 40 lone 3 81 - 3 - H LEU 89 - HG3 PRO 398 lone 3 67 - 4 - 3438/3.8=1 H LEU 89 - HG3 PRO 98 lone 2 67 - 4 - 3438/3.8=1 H LEU 89 - HG3 PRO 340 lone 2 100 - 2 - H LEU 89 - HG3 PRO 40 lone 2 100 - 2 - H LEU 68 - HG3 PRO 398 lone 2 67 - 3 - H LEU 68 - HG3 PRO 98 lone 2 67 - 3 - H GLN 101 - HG3 PRO 340 lone 1 93 - 1 - H GLN 101 - HG3 PRO 40 lone 1 93 - 1 - H GLY 127 - HG3 PRO 340 lone 1 81 - 1 - H GLY 127 - HG3 PRO 40 lone 1 81 - 1 - H SER 79 - HG3 PRO 40 lone 1 57 - 1 - H SER 79 - HG3 PRO 340 lone 1 57 - 1 - H GLY 127 - HG3 PRO 398 lone 1 47 - 1 - H GLY 127 - HG3 PRO 98 lone 1 47 - 1 - H SER 79 - HG3 PRO 398 lone 0 32 - 1 - H SER 79 - HG3 PRO 98 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 = 0.21: HE22 GLN 64 - HG2 PRO 40 OK 11 93 - 12 - 921/2.2=2, 3.5/1536=2...(4) HE22 GLN 64 - HG2 PRO 340 OK 11 93 - 12 - 921/2.2=2, 3.5/1536=2...(4) HE22 GLN 64 - HG2 PRO 58 lone 8 92 - 9 - 923/2.3=3, ~914=2 HE22 GLN 64 - HG2 PRO 358 lone 8 92 - 9 - 923/2.3=3, ~914=2 Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 6 out of 28 assignments used, quality = 0.87: H GLU 41 + HG2 PRO 340 OK 42 100 - 43 - 3.6/1547=12, 3.6/16=11...(6) H GLY 121 + HG2 PRO 340 OK 31 100 - 32 - 1316/2.2=11, 1317=7...(6) H GLY 121 + HG2 PRO 40 OK 30 100 - 31 - 1316/2.2=11, 1317=6...(6) H GLU 41 + HG2 PRO 40 OK 27 100 - 27 - 3.6/1547=17, 1562/1.8=4...(4) H ALA 115 + HG2 PRO 358 OK 21 83 - 25 - 4.6/2178=5, 1281/2.3=4...(10) H ALA 115 + HG2 PRO 58 OK 20 83 - 24 - 4.6/2178=5, 1281/2.3=4...(9) H GLY 121 - HG2 PRO 358 lone 7 99 - 7 - 1317=1, 4.6/805=1 H GLY 121 - HG2 PRO 58 lone 7 99 - 7 - 1317=1, 4.6/805=1 H VAL 104 - HG2 PRO 58 lone 7 99 - 7 - 735/1.8=1, ~3596=1 H VAL 104 - HG2 PRO 358 lone 7 99 - 6 - 735/1.8=1, ~3596=1 H VAL 104 - HG2 PRO 340 lone 6 100 - 6 - 1558/2.3=1, 1562/1.8=1 H VAL 104 - HG2 PRO 40 lone 6 100 - 6 - 1558/2.3=1, 1562/1.8=1 H GLU 41 - HG2 PRO 358 lone 6 99 - 6 - 3.6/1536=1, 3.6/1547=1 H GLU 41 - HG2 PRO 58 lone 6 99 - 6 - 3.6/1536=1, 3.6/1547=1 H ARG 70 - HG2 PRO 340 lone 6 100 - 5 - 1558/2.3=1, 1562/1.8=1 H ARG 70 - HG2 PRO 40 lone 5 100 - 5 - 1558/2.3=1 H LEU 73 - HG2 PRO 340 lone 5 68 - 7 - 1558/2.3=2, 1562/1.8=1 H LEU 73 - HG2 PRO 40 lone 5 68 - 7 - 1558/2.3=2, 1562/1.8=1 H ALA 115 - HG2 PRO 340 lone 4 85 - 4 - H ALA 115 - HG2 PRO 40 lone 4 85 - 4 - H ARG 70 - HG2 PRO 58 lone 1 99 - 1 - H ARG 70 - HG2 PRO 358 lone 1 99 - 1 - H GLY 128 - HG2 PRO 358 lone 1 66 - 2 - H GLY 128 - HG2 PRO 58 lone 1 66 - 2 - 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 58 lone 1 66 - 1 - H LEU 73 - HG2 PRO 358 lone 1 66 - 1 - Peak 1567 from c13no.peaks (7.18, 2.74, 32.29 ppm; 4.62 A): 2 out of 6 assignments used, quality = 0.74: HD1 TRP 72 + QB PRO 340 OK 50 99 - 50 - 51/2.2=22, 222/2.2=11...(8) HD1 TRP 72 + QB PRO 40 OK 48 99 - 49 - 51/2.2=21, 222/2.2=11...(8) H LEU 86 - QB PRO 340 lone 6 99 - 6 - 4.3/3059=2, 382/2.9=1 H LEU 86 - QB PRO 40 lone 6 99 - 6 - 4.3/3059=2, 382/2.9=1 HZ PHE 47 - QB PRO 340 lone 1 100 - 1 - HZ PHE 47 - QB PRO 40 lone 1 100 - 1 - 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 - 3.6=100 H GLU 41 + QB PRO 340 OK 46 100 - 47 - 3.6/14=16, 730=9...(8) H GLY 121 - QB PRO 340 OK 27 99 - 28 - 1316=9, 1317/2.2=5...(5) H GLY 121 - QB PRO 40 OK 26 99 - 26 - 1316=9, 1317/2.2=5...(5) H VAL 104 - QB PRO 340 lone 7 99 - 7 - 1558/2.9=1, 730=1, 1562/2.2=1 H VAL 104 - QB PRO 40 lone 7 99 - 7 - 1558/2.9=1, 730=1, 1562/2.2=1 H ARG 70 - QB PRO 340 lone 5 100 - 5 - 1558/2.9=1 H ALA 115 - QB PRO 340 lone 5 95 - 6 - 573/4.8=2 H ALA 115 - QB PRO 40 lone 5 95 - 5 - 573/5.0=2 H ARG 70 - QB PRO 40 lone 5 100 - 5 - 1558/2.9=1 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...(16) HB ILE 100 - HG3 GLU 41 OK 21 85 - 25 - 3.2/8116=7, 3457/1.8=2...(8) HB ILE 100 - HG3 GLU 341 OK 21 85 - 25 - 3.2/8116=7, 3457/1.8=2...(8) HB3 ARG 74 - HG3 GLU 341 lone 8 100 - 8 - ~2657=1, ~2658=1...(4) HB3 ARG 74 - HG3 GLU 41 lone 8 100 - 8 - ~2657=1, ~2658=1, 25/3.0=1 HG LEU 87 - HG3 GLU 341 lone 5 95 - 5 - HG LEU 87 - HG3 GLU 41 lone 5 95 - 5 - QE MET 83 - HG3 GLU 341 lone 5 78 - 6 - 1638=2 QE MET 83 - HG3 GLU 41 lone 4 78 - 6 - 1638=2 HG LEU 84 - HG3 GLU 41 lone 3 76 - 4 - HG LEU 84 - HG3 GLU 341 lone 3 76 - 4 - HG LEU 86 - HG3 GLU 41 lone 2 97 - 2 - HG LEU 86 - HG3 GLU 341 lone 2 97 - 2 - HB3 GLU 53 - HG3 GLU 41 lone 1 100 - 1 - HB3 GLU 53 - HG3 GLU 341 lone 1 100 - 1 - HG3 PRO 112 - HG3 GLU 341 lone 1 68 - 2 - HG3 PRO 112 - HG3 GLU 41 lone 1 68 - 2 - HB3 ARG 124 - HG3 GLU 341 lone 1 100 - 1 - HB3 ARG 124 - HG3 GLU 41 lone 1 100 - 1 - HG2 ARG 78 - HG3 GLU 341 lone 1 65 - 1 - HG2 ARG 78 - HG3 GLU 41 lone 1 65 - 1 - QB ARG 48 - HG3 GLU 341 lone 1 95 - 1 - QB ARG 48 - HG3 GLU 41 lone 1 95 - 1 - HG2 ARG 123 - HG3 GLU 41 lone 1 68 - 1 - HG2 ARG 123 - HG3 GLU 341 lone 1 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 64 100 - 64 - 1308=17, 3.0/735=11...(14) HA PRO 109 - HG3 GLU 341 lone 9 100 - 9 - 23/3.0=2, 27/3.0=2...(5) HA PRO 109 - HG3 GLU 41 lone 9 100 - 9 - 23/3.0=2, 27/3.0=2...(5) HA PRO 126 - HG3 GLU 341 poor 7 60 - 11 - ~3690=2, ~26=2, 23/3.0=2...(6) HA PRO 126 - HG3 GLU 41 poor 6 60 - 11 - ~3690=2, ~26=2, 23/3.0=2...(6) HA LEU 87 - HG3 GLU 341 lone 4 60 - 6 - HA LEU 87 - HG3 GLU 41 lone 4 60 - 6 - HA SER 79 - HG3 GLU 341 lone 1 81 - 2 - HA SER 79 - HG3 GLU 41 lone 1 81 - 1 - HB2 SER 79 - HG3 GLU 341 lone 1 81 - 1 - HB2 SER 79 - HG3 GLU 41 lone 1 81 - 1 - 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 68 100 - 68 - 1308/1.8=15, 22=12...(14) HA PRO 109 - HG2 GLU 341 OK 11 100 - 11 - 23/3.0=2, 27/3.0=2...(5) HA PRO 109 - HG2 GLU 41 OK 11 100 - 10 - 23/3.0=2, 27/3.0=2...(5) HA PRO 126 - HG2 GLU 341 poor 8 60 - 14 - ~3690=2, ~26=2, 23/3.0=2...(6) HA PRO 126 - HG2 GLU 41 poor 8 60 - 14 - ~3690=2, ~26=2, 23/3.0=2...(6) HA LEU 87 - HG2 GLU 341 lone 5 60 - 8 - HA LEU 87 - HG2 GLU 41 lone 5 60 - 8 - HA SER 79 - HG2 GLU 341 lone 1 81 - 2 - HA SER 79 - HG2 GLU 41 lone 1 81 - 2 - HB2 SER 79 - HG2 GLU 341 lone 1 81 - 2 - HB2 SER 79 - HG2 GLU 41 lone 1 81 - 2 - Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.03 A): 3 out of 8 assignments used, quality = 0.70: H ARG 46 + HA ALA 43 OK 42 100 - 42 - 127/3.6=10, 4.6/1578=7...(10) H ARG 46 + HA ALA 343 OK 41 100 - 42 - 127/3.6=10, 4.6/680=7...(11) H ARG 46 + HA ALA 42 OK 12 95 - 12 - 1653/5.0=3, 4.9/1581=2...(4) H ARG 46 - HA ALA 342 lone 8 95 - 8 - 4.9/1581=2, 4.6/680=2 H LEU 87 - HA ALA 43 lone 5 76 - 6 - 1653/2.1=2 H LEU 87 - HA ALA 343 lone 5 76 - 6 - 1653/2.1=2 H LEU 87 - HA ALA 42 lone 2 68 - 3 - 1653/5.0=1 H LEU 87 - HA ALA 342 lone 2 68 - 2 - 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 - 2.9=100 H ALA 43 + HA ALA 43 OK 90 90 - 100 - 3.0=100 H ALA 43 + HA ALA 42 OK 67 83 - 81 - 3.6=73, 698/2.1=16...(8) H ALA 42 - HA ALA 43 OK 37 100 - 37 - 700/4.9=10, 580=9...(9) H ALA 43 - HA ALA 343 OK 21 90 - 23 - 699=4, 697/2.1=4...(10) H ALA 42 - HA ALA 343 OK 16 100 - 16 - 580=4, 579/3.6=3...(6) H ALA 42 - HA ALA 342 OK 11 96 - 12 - 700/2.1=3, 580=3, 2.9/32=1 H ALA 43 - HA ALA 342 OK 10 83 - 12 - 698/2.1=3, 699=2...(4) H GLU 85 - HA ALA 43 lone 5 100 - 5 - H GLU 85 - HA ALA 343 lone 5 100 - 5 - H GLU 85 - HA ALA 42 lone 3 95 - 3 - H GLU 85 - HA ALA 342 lone 3 95 - 3 - H VAL 119 - HA ALA 43 lone 2 60 - 4 - 4.0/1582=1 H VAL 119 - HA ALA 343 lone 2 60 - 4 - 4.0/1582=1, 4.9/1584=1 HE21 GLN 71 - HA ALA 43 lone 2 97 - 2 - HE21 GLN 71 - HA ALA 343 lone 2 97 - 2 - H GLN 82 - HA ALA 43 lone 2 71 - 2 - H GLN 82 - HA ALA 343 lone 1 71 - 2 - H VAL 119 - HA ALA 42 lone 1 53 - 2 - H VAL 119 - HA ALA 342 lone 1 53 - 2 - HE21 GLN 71 - HA ALA 42 lone 1 90 - 1 - HE21 GLN 71 - HA ALA 342 lone 1 90 - 1 - H GLN 82 - HA ALA 42 lone 1 63 - 1 - H GLN 82 - HA ALA 342 lone 0 63 - 1 - Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 4 out of 16 assignments used, quality = 0.75: H LEU 45 + HA ALA 43 OK 44 87 - 50 - 680=14, 124/3.6=12...(10) H LEU 45 + HA ALA 343 OK 42 87 - 49 - 680=14, 124/3.6=9...(11) H LEU 45 + HA ALA 42 OK 14 79 - 17 - 680=4, 4.6/134=3...(7) H LEU 45 + HA ALA 342 OK 10 79 - 13 - 680=4, 4.7/1581=2...(5) H ALA 102 - HA ALA 342 lone 3 90 - 3 - H LEU 62 - HA ALA 343 lone 3 65 - 5 - H LEU 62 - HA ALA 43 lone 3 65 - 4 - 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 1 58 - 1 - H LEU 62 - HA ALA 342 lone 1 58 - 1 - H GLY 106 - HA ALA 343 lone 0 68 - 1 - H GLY 106 - HA ALA 43 lone 0 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 = 0.88: H ARG 44 + HA ALA 43 OK 73 73 - 100 - 3.6=100 H ARG 44 + HA ALA 42 OK 28 66 - 43 - 121/3.6=16, 1655/5.0=11...(6) H ARG 44 + HA ALA 343 OK 27 73 - 37 - 121/3.0=8, 4.6/680=8...(11) H ARG 44 + HA ALA 342 OK 16 66 - 25 - 121/3.6=7, 579/3.0=7...(7) H GLU 53 - HA ALA 42 lone 9 96 - 10 - 579/2.9=3, 121/3.6=2...(4) H GLU 54 - HA ALA 42 poor 9 89 - 11 - 579/2.9=4, 121/3.6=3...(4) H GLU 54 - HA ALA 43 lone 9 96 - 9 - 121/3.0=3, 1655/2.1=2, 134=2 H GLU 53 - HA ALA 43 lone 8 100 - 8 - 121/3.0=3, 1655/2.1=2, ~3903=1 H GLU 54 - HA ALA 343 lone 8 96 - 9 - 121/3.0=3, 716/2.1=2, 134=2 H GLU 53 - HA ALA 342 lone 8 96 - 9 - 579/3.0=3, 121/3.6=2, ~3903=2 H GLU 54 - HA ALA 342 lone 8 89 - 9 - 579/3.0=4, 121/3.6=3, 134=2 H GLU 53 - HA ALA 343 lone 8 100 - 8 - 121/3.0=2, 1655/2.1=2, ~3903=1 Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 4 out of 28 assignments used, quality = 0.48: QD ARG 46 + HA ALA 43 OK 15 84 - 18 - 5.3/1576=6, 2.3/1584=4...(5) QD ARG 46 + HA ALA 343 OK 15 84 - 18 - 5.3/1576=6, 2.3/1584=4...(6) HD3 PRO 97 + HA ALA 343 OK 15 95 - 16 - 694/3.0=3, 3383=2...(6) HD3 PRO 97 + HA ALA 43 OK 14 95 - 15 - 694/3.0=3, 3383=2...(5) HD3 PRO 97 - HA ALA 342 lone 10 100 - 10 - 694/3.6=3, 1797/2.1=2, 3383=2 HD3 PRO 97 - HA ALA 42 lone 10 100 - 10 - 694/3.6=3, 1797/2.1=2, 3383=1 HB2 PHE 50 - HA ALA 343 poor 9 75 - 12 - 2012/2.1=2, 694/3.0=2...(6) HB2 PHE 50 - HA ALA 43 poor 9 75 - 12 - 2012/2.1=2, 694/3.0=2...(6) HA LEU 73 - HA ALA 43 lone 9 95 - 9 - 694/3.0=2, ~1633=1...(4) HA LEU 73 - HA ALA 343 lone 8 95 - 9 - 694/3.0=2, 712/3.6=1...(4) QD ARG 46 - HA ALA 42 lone 7 92 - 8 - 694/3.6=2, 1797/2.1=2...(4) QD ARG 46 - HA ALA 342 lone 6 92 - 7 - 694/3.6=2, 1797/2.1=2 HB2 PHE 50 - HA ALA 42 lone 5 83 - 6 - 1797/2.1=2, 694/3.6=2 HA LEU 73 - HA ALA 42 lone 5 100 - 5 - 694/3.6=2, 1797/2.1=1 HA LEU 73 - HA ALA 342 lone 5 100 - 5 - 694/3.6=2, 1797/2.1=1 HB2 PHE 50 - HA ALA 342 lone 4 83 - 5 - 1797/2.1=2, 694/3.6=2 QD ARG 103 - HA ALA 343 lone 3 95 - 3 - QD ARG 103 - HA ALA 342 lone 3 100 - 3 - 1797/2.1=1 QD ARG 103 - HA ALA 42 lone 3 100 - 3 - 1797/2.1=1 QD ARG 103 - HA ALA 43 lone 3 95 - 3 - HD2 ARG 70 - HA ALA 343 lone 2 90 - 2 - HD2 ARG 70 - HA ALA 43 lone 2 90 - 2 - HD2 ARG 70 - HA ALA 42 lone 2 97 - 2 - HD2 ARG 70 - HA ALA 342 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 = 0.76: QD1 LEU 45 + HA ALA 43 OK 44 99 - 45 - 1948=14, 3.1/1868=6...(13) QD1 LEU 45 + HA ALA 343 OK 43 99 - 44 - 1948=13, 3.1/1868=6...(13) QD1 LEU 45 + HA ALA 42 OK 15 94 - 16 - 1948=4, 1951/3.6=4...(7) QD1 LEU 45 + HA ALA 342 OK 12 94 - 13 - 1948=3, 1951/3.6=3...(4) QD1 LEU 89 - HA ALA 343 lone 4 97 - 4 - QD1 LEU 89 - HA ALA 43 lone 4 97 - 4 - QD2 LEU 93 - HA ALA 43 lone 2 63 - 3 - QD2 LEU 93 - HA ALA 343 lone 2 63 - 3 - QD1 LEU 89 - HA ALA 42 lone 2 91 - 2 - QD1 LEU 89 - HA ALA 342 lone 1 91 - 2 - ?HB3 LEU 73 - HA ALA 43 lone 0 99 - 0 - ?HB3 LEU 73 - HA ALA 343 lone 0 99 - 0 - QD2 LEU 93 - HA ALA 42 lone 0 56 - 1 - QD2 LEU 93 - HA ALA 342 lone 0 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): 7 out of 20 assignments used, quality = 0.66: QD2 LEU 68 + HA ALA 43 OK 23 100 - 23 - 1633/2.1=10, ~1528=4...(8) QD2 LEU 68 + HA ALA 343 OK 21 100 - 21 - 1633/2.1=9, ~1528=4...(8) QD2 LEU 68 + HA ALA 42 OK 12 95 - 13 - 1633/5.0=5, ~1526=3, 809=1 QG2 VAL 119 + HA ALA 43 OK 12 96 - 12 - 1633/2.1=4, 8191/3.0=2...(5) QG2 VAL 119 + HA ALA 343 OK 11 96 - 11 - 1633/2.1=4, 8191/3.0=2...(4) HG LEU 65 + HA ALA 43 OK 11 99 - 11 - 1633/2.1=4, ~1627=2...(4) HG LEU 65 + HA ALA 343 OK 11 99 - 11 - 1633/2.1=4, ~1627=2...(4) QD2 LEU 68 - HA ALA 342 lone 7 95 - 8 - ~1526=2 QG2 VAL 119 - HA ALA 42 lone 6 89 - 7 - 1633/5.0=2, 8191/3.6=2 ?HB3 LEU 73 - HA ALA 43 lone 6 100 - 6 - 1633/2.1=3 ?HB3 LEU 73 - HA ALA 343 lone 5 100 - 5 - 1633/2.1=3 QG2 VAL 119 - HA ALA 342 lone 4 89 - 5 - 8191/3.6=2 HG LEU 65 - HA ALA 42 lone 3 94 - 4 - 1633/5.0=2 ?HB3 LEU 73 - HA ALA 42 lone 3 96 - 3 - 1633/5.0=2 QD2 LEU 87 - HA ALA 43 lone 2 60 - 3 - QD2 LEU 87 - HA ALA 343 lone 2 60 - 2 - ?HB3 LEU 73 - HA ALA 342 lone 1 96 - 1 - HG LEU 65 - HA ALA 342 lone 1 94 - 1 - QD2 LEU 87 - HA ALA 42 lone 1 53 - 2 - QD2 LEU 87 - HA ALA 342 lone 1 53 - 2 - Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 2 out of 60 assignments used, quality = 0.68: HB2 LEU 45 + HA ALA 43 OK 44 100 - 44 - 3.1/1581=9, 1.8/1868=8...(14) HB2 LEU 45 + HA ALA 343 OK 43 100 - 44 - 3.1/1581=9, 1.8/1868=8...(14) HB2 LEU 45 - HA ALA 42 poor 10 95 - 10 - 3.1/1581=3, 4.0/1578=2...(4) HB2 LEU 45 - HA ALA 342 lone 7 95 - 8 - 3.1/1581=3, 4.0/680=2 QB LEU 84 - HA ALA 43 lone 7 100 - 7 - 8247/1581=1 QB LEU 84 - HA ALA 343 lone 7 100 - 7 - QB LEU 84 - HA ALA 342 lone 6 95 - 6 - 3012/3.0=1 QB LEU 84 - HA ALA 42 lone 6 95 - 6 - QD LYS 80 - HA ALA 343 lone 6 85 - 7 - ~1626=2 QD LYS 80 - HA ALA 43 lone 6 85 - 7 - ~1626=2 HB2 LEU 62 - HA ALA 343 lone 5 99 - 5 - HB2 LEU 62 - HA ALA 43 lone 5 99 - 5 - HB2 LEU 86 - HA ALA 43 lone 2 100 - 2 - HB2 LEU 86 - HA ALA 343 lone 2 100 - 2 - HG2 ARG 78 - HA ALA 343 lone 2 99 - 2 - QE MET 83 - HA ALA 343 lone 2 95 - 2 - HG2 ARG 78 - HA ALA 43 lone 2 99 - 2 - QE MET 83 - HA ALA 43 lone 2 95 - 2 - HG LEU 89 - HA ALA 343 lone 2 60 - 3 - 2.1/1581=1 HG LEU 89 - HA ALA 43 lone 2 60 - 3 - 2.1/1581=1 QB ARG 48 - HA ALA 43 lone 2 78 - 2 - QB ARG 48 - HA ALA 343 lone 2 78 - 2 - QE MET 83 - HA ALA 342 lone 2 87 - 2 - QE MET 83 - HA ALA 42 lone 2 87 - 2 - HG3 ARG 103 - HA ALA 343 lone 1 89 - 2 - HG3 PRO 109 - HA ALA 343 lone 1 96 - 1 - HG3 ARG 103 - HA ALA 43 lone 1 89 - 2 - HG3 PRO 109 - HA ALA 43 lone 1 96 - 1 - HB2 LEU 86 - HA ALA 42 lone 1 95 - 1 - HG3 ARG 103 - HA ALA 342 lone 1 81 - 2 - HG3 ARG 103 - HA ALA 42 lone 1 81 - 2 - HB2 LEU 86 - HA ALA 342 lone 1 95 - 1 - HG2 ARG 70 - HA ALA 343 lone 1 90 - 1 - HG2 ARG 70 - HA ALA 43 lone 1 90 - 1 - HB2 LEU 62 - HA ALA 42 lone 1 93 - 1 - HG2 ARG 78 - HA ALA 42 lone 1 93 - 1 - HG2 ARG 78 - HA ALA 342 lone 1 93 - 1 - HB2 LEU 62 - HA ALA 342 lone 1 93 - 1 - HG3 ARG 123 - HA ALA 43 lone 1 99 - 1 - HG3 ARG 123 - HA ALA 343 lone 1 99 - 1 - HG2 ARG 70 - HA ALA 42 lone 1 83 - 1 - HG2 ARG 70 - HA ALA 342 lone 1 83 - 1 - HG LEU 89 - HA ALA 42 lone 1 53 - 1 - HG LEU 89 - HA ALA 342 lone 1 53 - 1 - HB2 ARG 108 - HA ALA 343 lone 1 100 - 1 - HB2 ARG 108 - HA ALA 43 lone 1 100 - 1 - QD LYS 80 - HA ALA 42 lone 0 77 - 1 - QB ARG 48 - HA ALA 42 lone 0 71 - 1 - QD LYS 80 - HA ALA 342 lone 0 77 - 1 - QB ARG 48 - HA ALA 342 lone 0 71 - 1 - HG3 ARG 123 - HA ALA 42 lone 0 93 - 0 - HG3 ARG 123 - HA ALA 342 lone 0 93 - 0 - HB2 ARG 108 - HA ALA 42 lone 0 95 - 0 - HG3 PRO 109 - HA ALA 42 lone 0 89 - 0 - HB2 ARG 108 - HA ALA 342 lone 0 95 - 0 - HG3 PRO 109 - HA ALA 342 lone 0 89 - 0 - ?HB3 LEU 73 - HA ALA 43 lone 0 27 - 0 - ?HB3 LEU 73 - HA ALA 343 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): 4 out of 48 assignments used, quality = 0.52: QB ARG 46 + HA ALA 43 OK 19 99 - 19 - 3.4/1576=8, ~1653=4...(6) QB ARG 46 + HA ALA 343 OK 18 99 - 19 - 3.4/1576=8, ~1653=4...(6) HG LEU 118 + HA ALA 343 OK 15 100 - 15 - 1627/2.1=3, 3912/3.0=2...(7) HG LEU 118 + HA ALA 43 OK 14 100 - 15 - 1627/2.1=3, 3912/3.0=2...(7) HG LEU 118 - HA ALA 42 lone 9 95 - 10 - 3912/3.6=2, 3927/2.1=1 HG LEU 118 - HA ALA 342 lone 8 95 - 8 - 3912/3.6=2, 3927/2.1=1 HB3 GLU 81 - HA ALA 343 lone 7 99 - 7 - ~696=2, 1627/2.1=2, 2919/3.0=1 HB3 GLU 81 - HA ALA 43 lone 7 99 - 7 - ~696=2, 1627/2.1=2 HB2 LEU 65 - HA ALA 43 lone 7 93 - 7 - 1627/2.1=2, 3.0/1582=2, ~1633=1 HB2 LEU 65 - HA ALA 343 lone 7 93 - 7 - 1627/2.1=2, 3.0/1582=2, ~1633=1 QB ARG 46 - HA ALA 42 lone 5 93 - 6 - 3.4/1576=2, 1627/5.0=1 HG LEU 122 - HA ALA 43 lone 4 100 - 4 - 1627/2.1=1 HG LEU 122 - HA ALA 343 lone 4 100 - 4 - HB2 LEU 93 - HA ALA 43 lone 4 100 - 4 - HB2 LEU 93 - HA ALA 343 lone 4 100 - 4 - QB ARG 46 - HA ALA 342 lone 4 93 - 4 - 3.4/1576=1 HG LEU 122 - HA ALA 42 lone 3 95 - 3 - 4017/2.1=2 HG LEU 122 - HA ALA 342 lone 3 95 - 3 - 4017/2.1=2 HB3 GLU 81 - HA ALA 42 lone 3 93 - 3 - HB3 GLU 81 - HA ALA 342 lone 2 93 - 2 - HB2 LEU 65 - HA ALA 42 lone 2 86 - 2 - HB3 ARG 103 - HA ALA 342 lone 1 83 - 2 - HB3 ARG 103 - HA ALA 42 lone 1 83 - 2 - HB3 ARG 103 - HA ALA 343 lone 1 90 - 1 - HB3 ARG 103 - HA ALA 43 lone 1 90 - 1 - HB2 ARG 74 - HA ALA 43 lone 1 97 - 1 - HB2 ARG 74 - HA ALA 343 lone 1 97 - 1 - HB2 LEU 93 - HA ALA 42 lone 1 95 - 1 - HB3 GLN 101 - HA ALA 342 lone 1 79 - 1 - HB3 GLU 113 - HA ALA 43 lone 1 93 - 1 - HB3 GLU 113 - HA ALA 343 lone 1 93 - 1 - HB3 GLN 101 - HA ALA 42 lone 1 79 - 1 - HB3 GLN 101 - HA ALA 43 lone 1 87 - 1 - HB3 GLN 101 - HA ALA 343 lone 1 87 - 1 - HB2 ARG 74 - HA ALA 42 lone 1 90 - 1 - HB2 LEU 93 - HA ALA 342 lone 1 95 - 1 - HB2 LEU 65 - HA ALA 342 lone 1 86 - 1 - HB2 ARG 74 - HA ALA 342 lone 1 90 - 1 - HB3 GLU 125 - HA ALA 43 lone 1 100 - 1 - HB3 GLU 125 - HA ALA 343 lone 1 100 - 1 - HB3 PRO 112 - HA ALA 43 lone 1 73 - 1 - HB3 PRO 112 - HA ALA 343 lone 1 73 - 1 - HB3 GLU 125 - HA ALA 42 lone 1 95 - 1 - HB3 GLU 113 - HA ALA 42 lone 0 86 - 1 - HB3 GLU 113 - HA ALA 342 lone 0 86 - 1 - HB3 GLU 125 - HA ALA 342 lone 0 95 - 0 - HB3 PRO 112 - HA ALA 42 lone 0 66 - 0 - 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): 0 out of 52 assignments used, low quality = 0.41: HG2 PRO 97 - HA ALA 343 OK 14 99 - 14 - ~3394=3, 2.3/1580=3...(5) HG2 PRO 97 - HA ALA 43 OK 14 99 - 14 - ~3394=3, 2.3/1580=3...(5) HG2 PRO 40 - HA ALA 43 OK 11 71 - 15 - ~1628=4, ~1629=4, ~695=3...(5) HG2 PRO 40 - HA ALA 343 OK 10 71 - 15 - ~1628=4, ~1629=3, ~695=3...(5) HB VAL 119 - HA ALA 43 poor 9 78 - 12 - 2.1/1582=4, ~1633=3...(4) HB VAL 119 - HA ALA 343 poor 9 78 - 11 - 2.1/1582=3, ~1633=3...(4) HB2 PRO 38 - HA ALA 342 poor 7 63 - 11 - 1517/2.1=4, ~1526=3, 4.0/639=1 HB2 PRO 38 - HA ALA 42 poor 6 63 - 10 - 1517/2.1=4, ~1526=3, 4.0/639=1 HG2 GLU 41 - HA ALA 42 lone 6 66 - 10 - ~701=9 HG2 PRO 97 - HA ALA 342 lone 6 93 - 7 - 2.3/1580=2, ~1797=2 HG2 PRO 97 - HA ALA 42 lone 6 93 - 7 - 2.3/1580=2, ~1797=2 HB2 PRO 38 - HA ALA 343 lone 4 71 - 6 - 1517/4.6=3, ~1528=1 QB GLN 107 - HA ALA 343 lone 4 99 - 4 - ~696=1, 3622/3.0=1 QB GLN 107 - HA ALA 43 lone 4 99 - 4 - ~696=1, 3622/3.0=1 HB2 PRO 38 - HA ALA 43 lone 4 71 - 6 - 1517/4.9=2 HG2 PRO 40 - HA ALA 342 lone 4 63 - 6 - ~702=4 HB2 GLN 64 - HA ALA 43 lone 4 98 - 4 - HB2 GLN 64 - HA ALA 343 lone 4 98 - 4 - HB2 LEU 89 - HA ALA 343 lone 4 68 - 5 - 3.1/1581=1 HB2 LEU 89 - HA ALA 43 lone 4 68 - 5 - 3.1/1581=1 HB VAL 119 - HA ALA 42 lone 3 71 - 4 - 2.1/1582=2 QB GLN 107 - HA ALA 342 lone 3 93 - 3 - 3622/3.6=1 QB GLN 107 - HA ALA 42 lone 3 93 - 3 - 3622/3.6=1 HG2 PRO 40 - HA ALA 42 lone 3 63 - 4 - ~702=1 HG3 GLU 114 - HA ALA 43 lone 3 78 - 3 - HG3 GLU 114 - HA ALA 343 lone 2 78 - 3 - HB VAL 119 - HA ALA 342 lone 2 71 - 3 - 2.1/1582=1 HG2 GLU 41 - HA ALA 342 lone 2 66 - 3 - ~701=3 QG GLU 54 - HA ALA 43 lone 2 63 - 3 - 4.4/1579=1 HG2 GLU 41 - HA ALA 43 lone 2 73 - 2 - 5.1/737=1 QG GLU 54 - HA ALA 343 lone 2 63 - 3 - 4.4/1579=1 HB2 GLN 64 - HA ALA 42 lone 2 92 - 2 - HB2 GLN 64 - HA ALA 342 lone 2 92 - 2 - HB2 LEU 89 - HA ALA 42 lone 1 61 - 2 - HB2 LEU 89 - HA ALA 342 lone 1 61 - 2 - QG GLU 54 - HA ALA 42 lone 1 56 - 2 - 4.4/1579=1 QG GLU 125 - HA ALA 43 lone 1 96 - 1 - QG GLU 125 - HA ALA 343 lone 1 96 - 1 - HG2 GLU 41 - HA ALA 343 lone 1 73 - 2 - QG GLU 54 - HA ALA 342 lone 1 56 - 2 - 4.4/134=1 HG3 GLU 114 - HA ALA 42 lone 1 71 - 2 - HG3 GLU 114 - HA ALA 342 lone 1 71 - 1 - HG3 GLU 76 - HA ALA 43 lone 1 99 - 1 - HG3 GLU 76 - HA ALA 343 lone 1 99 - 1 - QG GLU 125 - HA ALA 42 lone 1 89 - 1 - QG GLU 125 - HA ALA 342 lone 1 89 - 1 - HB2 PRO 126 - HA ALA 43 lone 1 83 - 1 - HB2 PRO 126 - HA ALA 343 lone 1 83 - 1 - HG3 GLU 76 - HA ALA 42 lone 1 93 - 1 - HG3 GLU 76 - HA ALA 342 lone 1 93 - 1 - HB2 PRO 126 - HA ALA 42 lone 1 75 - 1 - HB2 PRO 126 - HA ALA 342 lone 1 75 - 1 - Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.27 A): 6 out of 16 assignments used, quality = 0.77: QQG VAL 104 + HA ALA 402 OK 39 100 - 39 - 3593/2.1=10, 3.5/1594=9...(8) QQG VAL 104 + HA ALA 102 OK 39 100 - 39 - 3593/2.1=10, 3.5/1594=9...(8) QD1 ILE 100 + HA ALA 402 OK 12 99 - 12 - 1211/3.0=4, 3488/3.6=3...(4) QD1 ILE 100 + HA ALA 102 OK 11 99 - 12 - 1211/3.0=3, 3488/3.6=3...(4) QG2 ILE 100 + HA ALA 402 OK 11 65 - 16 - ~3497=5, 1211/3.0=4...(5) QD1 LEU 122 + HA ALA 402 OK 10 100 - 10 - 3994/3.6=5, ~4017=2, 1211/3.0=1 QG2 ILE 100 - HA ALA 102 poor 10 65 - 15 - ~3497=5, 1211/3.0=3...(5) QD1 LEU 122 - HA ALA 102 lone 10 100 - 10 - 3994/3.6=5, ~4017=2, 1211/3.0=1 QD2 LEU 122 - HA ALA 402 lone 6 100 - 6 - ~4017=2 QD2 LEU 122 - HA ALA 102 lone 5 100 - 5 - ~4017=2 QG2 VAL 77 - HA ALA 402 lone 5 95 - 5 - ~8206=2, 1211/3.0=1 QG2 VAL 77 - HA ALA 102 lone 4 95 - 4 - ~8206=1 QD2 LEU 86 - HA ALA 402 lone 3 89 - 3 - 3078/3.6=1 QD2 LEU 86 - HA ALA 102 lone 2 89 - 3 - 3078/3.6=1 ?HB3 LEU 73 - HA ALA 402 lone 2 100 - 2 - ?HB3 LEU 73 - HA ALA 102 lone 2 100 - 2 - Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 4 out of 24 assignments used, quality = 0.64: QB GLN 105 + HA ALA 402 OK 29 99 - 29 - 3.3/1594=6, 4.0/1591=5...(9) QB GLN 105 + HA ALA 102 OK 29 99 - 29 - 3.3/1594=6, 4.0/1591=5...(9) HG2 PRO 109 + HA ALA 402 OK 15 89 - 17 - 2.3/1590=11, 2.3/3673=4 HG2 PRO 109 + HA ALA 102 OK 15 89 - 17 - 2.3/1590=11, 2.3/3673=4 HB3 PRO 38 - HA ALA 402 lone 7 98 - 7 - ~1517=2, ~1526=2, 4.0/1594=1 HB3 PRO 38 - HA ALA 102 lone 6 98 - 7 - ~1517=2, ~1526=2, 4.0/1594=1 HB2 PRO 112 - HA ALA 402 lone 5 98 - 5 - HB2 PRO 112 - HA ALA 102 lone 5 98 - 5 - HG3 PRO 98 - HA ALA 402 lone 5 95 - 5 - 2.3/1588=2 HG3 PRO 98 - HA ALA 102 lone 4 95 - 5 - 2.3/1588=2 QB PRO 75 - HA ALA 402 lone 3 100 - 3 - 2.9/1589=3 QB PRO 75 - HA ALA 102 lone 3 100 - 3 - 2.9/1589=2 HB3 PRO 58 - HA ALA 402 lone 2 93 - 2 - HG3 PRO 97 - HA ALA 402 lone 2 97 - 2 - HB3 PRO 58 - HA ALA 102 lone 2 93 - 2 - QB GLN 59 - HA ALA 402 lone 2 81 - 2 - QB GLN 59 - HA ALA 102 lone 2 81 - 2 - HG3 PRO 97 - HA ALA 102 lone 2 97 - 2 - QB GLU 114 - HA ALA 402 lone 1 71 - 1 - QB GLU 114 - HA ALA 102 lone 1 71 - 1 - QG PRO 126 - HA ALA 402 lone 0 81 - 0 - QG PRO 126 - HA ALA 102 lone 0 81 - 0 - HG3 PRO 40 - HA ALA 402 lone 0 78 - 0 - HG3 PRO 40 - HA ALA 102 lone 0 78 - 0 - Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 6 out of 20 assignments used, quality = 0.92: HG2 GLN 101 + HA ALA 102 OK 50 100 - 51 - 4097/2.1=10, ~4091=8...(11) HG2 GLN 101 + HA ALA 402 OK 49 100 - 49 - 4097/2.1=10, ~4091=9...(11) QG GLN 105 + HA ALA 402 OK 33 76 - 43 - 2.3/1591=10, 2.1/1587=9...(9) QG GLN 105 + HA ALA 102 OK 33 76 - 43 - 2.3/1591=10, 2.1/1587=9...(9) HB2 PRO 98 + HA ALA 402 OK 17 78 - 21 - ~3437=7, ~3448=6...(5) HB2 PRO 98 + HA ALA 102 OK 15 78 - 20 - ~3437=6, ~3448=6...(5) HG2 GLU 67 - HA ALA 402 lone 5 100 - 5 - 2454=1 HG2 GLU 67 - HA ALA 102 lone 5 100 - 5 - 2454=1 HG3 GLU 60 - HA ALA 402 lone 5 76 - 6 - 5.1/1594=1 HG3 GLU 60 - HA ALA 102 lone 5 76 - 6 - 5.1/1594=1 HB2 PRO 58 - HA ALA 402 lone 4 90 - 4 - HB2 PRO 58 - HA ALA 102 lone 4 90 - 4 - HG2 GLU 60 - HA ALA 402 lone 3 60 - 6 - 5.1/1594=1 HG2 GLU 60 - HA ALA 102 lone 3 60 - 5 - 5.1/1594=1 HG2 GLU 114 - HA ALA 402 lone 2 95 - 2 - HG2 GLU 114 - HA ALA 102 lone 2 95 - 2 - HG2 GLU 85 - HA ALA 402 lone 1 95 - 1 - HG2 GLU 85 - HA ALA 102 lone 1 95 - 1 - HG2 GLU 76 - HA ALA 402 lone 1 97 - 1 - HG2 GLU 76 - HA ALA 102 lone 1 97 - 1 - 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: QD ARG 74 - HA ALA 402 lone 8 89 - 9 - 2.1/2654=2, 2653=2...(4) QD ARG 74 - HA ALA 102 lone 8 89 - 9 - 2.1/2654=2, 2653=2...(4) HD3 PRO 75 - HA ALA 402 lone 7 100 - 7 - 4.8/2654=1, 2.9/1587=1...(4) HD3 PRO 75 - HA ALA 102 lone 7 100 - 7 - 4.8/2654=1, 2.9/1587=1 HD3 ARG 70 - HA ALA 402 lone 5 93 - 5 - 5.2/1590=2, 2602/3.6=2 HD3 ARG 70 - HA ALA 102 lone 5 93 - 5 - 5.2/1590=2, 2602/3.6=1 HD2 ARG 44 - HA ALA 402 lone 2 100 - 2 - HD2 ARG 44 - HA ALA 102 lone 2 100 - 2 - Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 6 assignments used, low quality = 0.25: HD2 PRO 109 - HA ALA 402 OK 14 73 - 19 - 1.8/3673=6, 3679=6...(5) HD2 PRO 109 - HA ALA 102 OK 14 73 - 18 - 1.8/3673=6, 3679=6...(5) HA ARG 70 - HA ALA 402 lone 2 81 - 3 - 5.2/1589=2 HA ARG 70 - HA ALA 102 lone 2 81 - 3 - 5.2/1589=2 HA MET 83 - HA ALA 402 lone 0 71 - 1 - HA MET 83 - HA ALA 102 lone 0 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 - 496=17, 1223/2.1=14...(10) HE21 GLN 105 + HA ALA 102 OK 53 99 - 54 - 496=16, 1223/2.1=14...(9) QE PHE 50 - HA ALA 402 poor 10 65 - 15 - 268/2.1=5, 78/3.0=3...(6) QE PHE 50 - HA ALA 102 poor 10 65 - 15 - 268/2.1=5, 78/3.0=3...(6) QD PHE 47 - HA ALA 402 lone 4 83 - 5 - 2.2/1592=1 QD PHE 47 - HA ALA 102 lone 4 83 - 5 - 2.2/1592=1 Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 1 out of 14 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 - 100 - 3.6=100 H ARG 103 - HA ALA 402 OK 26 93 - 28 - 3.6/439=7, 1794/2.1=7...(5) H ILE 100 - HA ALA 402 OK 23 98 - 24 - 458/3.0=8, ~3497=5...(5) H ILE 100 - HA ALA 102 OK 22 98 - 22 - 458/3.0=7, ~3497=5...(5) QE PHE 47 - HA ALA 402 lone 6 100 - 6 - 458/3.0=1 QE PHE 47 - HA ALA 102 lone 5 100 - 5 - 458/3.0=1 H GLU 67 - HA ALA 402 lone 4 89 - 5 - H GLU 67 - HA ALA 102 lone 4 89 - 5 - HZ2 TRP 72 - HA ALA 402 lone 3 99 - 3 - HZ2 TRP 72 - HA ALA 102 lone 3 99 - 3 - H TRP 72 - HA ALA 402 lone 2 71 - 2 - H TRP 72 - HA ALA 102 lone 2 71 - 2 - HH2 TRP 72 - HA ALA 402 lone 1 65 - 2 - HH2 TRP 72 - HA ALA 102 lone 1 65 - 2 - Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 - 100 - 3.0=100 H ALA 102 - HA ALA 402 OK 36 100 - 36 - 1210/2.1=9, 2.9/439=7...(10) H GLY 106 - HA ALA 402 OK 17 92 - 19 - 4.7/1594=5, 3.7/1587=5...(6) H GLY 106 - HA ALA 102 OK 17 92 - 19 - 4.7/1594=5, 3.7/1587=5...(6) H LEU 45 - HA ALA 402 lone 0 60 - 1 - H LEU 45 - HA ALA 102 lone 0 60 - 1 - Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 4 out of 8 assignments used, quality = 0.79: H GLN 105 + HA ALA 402 OK 47 100 - 48 - 1218/2.1=13, 513=12...(10) H GLN 105 + HA ALA 102 OK 47 100 - 47 - 1218/2.1=13, 513=12...(9) H GLY 39 + HA ALA 402 OK 12 100 - 12 - 646/2.1=5, ~1504=3...(4) H GLY 39 + HA ALA 102 OK 12 100 - 12 - 646/2.1=5, ~1504=2...(4) H GLU 60 - HA ALA 402 lone 8 100 - 8 - 864/2.1=4, 171/3.0=1 H GLU 60 - HA ALA 102 lone 8 100 - 8 - 864/2.1=4, 171/3.0=1 H CYS 69 - HA ALA 402 lone 3 96 - 3 - H CYS 69 - HA ALA 102 lone 3 96 - 3 - Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.50 A): 3 out of 8 assignments used, quality = 0.93: QD2 LEU 62 + QB ALA 61 OK 74 100 - 74 - 8215/8145=20...(13) QD2 LEU 62 + QB ALA 361 OK 65 100 - 65 - 2.1/1596=17, 888/3.5=10...(14) QD1 LEU 73 + QB ALA 61 OK 22 100 - 22 - 888/3.7=4, 147/8145=3...(4) QD1 LEU 73 - QB ALA 361 OK 21 100 - 21 - 888/3.5=4, 147/4.9=3...(4) HB3 ARG 44 - QB ALA 361 OK 19 97 - 19 - 4.6/8147=5, 3.0/1597=4...(5) HB3 ARG 44 - QB ALA 61 OK 19 97 - 19 - 4.6/8147=5, 3.0/1597=4...(4) ?HB3 LEU 73 - QB ALA 61 lone 0 40 - 1 - ?HB3 LEU 73 - QB ALA 361 lone 0 40 - 1 - Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 2 out of 4 assignments used, quality = 0.75: QD1 LEU 62 + QB ALA 361 OK 50 87 - 58 - 889/3.5=14, 2.1/1595=11...(14) QD1 LEU 62 + QB ALA 61 OK 50 87 - 57 - 889/3.7=15, 2.1/1595=12...(13) ?HB3 LEU 73 - QB ALA 361 lone 6 71 - 9 - 889/3.5=3, 146/4.9=1 ?HB3 LEU 73 - QB ALA 61 lone 6 71 - 9 - 889/3.7=2 Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 4 out of 6 assignments used, quality = 0.72: QD2 LEU 65 + QB ALA 61 OK 40 96 - 42 - 2.1/1598=10, 2.1/8144=8...(11) QD2 LEU 65 + QB ALA 361 OK 36 96 - 38 - 2.1/1598=9, 2.1/8144=8...(11) HG2 ARG 44 + QB ALA 361 OK 15 87 - 17 - 4.8/8147=5, 3.0/1595=3...(4) HG2 ARG 44 + QB ALA 61 OK 14 87 - 17 - 4.8/8147=5, 3.0/1595=3...(4) ?HB3 LEU 73 - QB ALA 61 lone 3 82 - 3 - ?HB3 LEU 73 - QB ALA 361 lone 3 82 - 3 - Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 7 out of 12 assignments used, quality = 0.79: QD1 LEU 65 + QB ALA 61 OK 37 100 - 37 - 2.1/1597=9, 2.1/8144=6...(11) QD1 LEU 65 + QB ALA 361 OK 34 100 - 34 - 2.1/1597=8, 2.1/8144=5...(10) QD1 LEU 87 + QB ALA 361 OK 16 96 - 16 - 2.1/1599=4, 3.1/1606=3...(5) QD1 LEU 87 + QB ALA 61 OK 14 96 - 14 - 3.1/1606=3, 2.1/1599=3, ~3101=3 QD1 LEU 84 + QB ALA 361 OK 12 96 - 12 - 8317/2.1=3, 887/3.5=1, 816/4.9=1 ?HB3 LEU 73 + QB ALA 61 OK 11 96 - 11 - 149/8145=2, 887/3.7=2 QD1 LEU 84 + QB ALA 61 OK 11 96 - 11 - 8317/2.1=3, 887/3.7=1 ?HB3 LEU 73 - QB ALA 361 lone 8 96 - 9 - 887/3.5=2 QD2 LEU 45 - QB ALA 61 lone 7 78 - 9 - 4.7/8147=4, 3197/3.7=2 QD2 LEU 45 - QB ALA 361 lone 7 78 - 9 - 4.7/8147=4, 3197/3.5=2 QD2 LEU 89 - QB ALA 61 lone 7 93 - 7 - 3200/8145=2, 3197/3.7=1 QD2 LEU 89 - QB ALA 361 lone 6 93 - 6 - 3197/3.5=1 Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 6 out of 10 assignments used, quality = 0.74: HG LEU 65 + QB ALA 61 OK 25 83 - 30 - 2.1/1597=11, 2.1/1598=9...(4) HG LEU 65 + QB ALA 361 OK 24 83 - 30 - 2.1/1597=10, 2.1/1598=8...(5) QG2 VAL 119 + QB ALA 61 OK 21 93 - 23 - 3977/8146=4, 3974/1664=3...(8) QD2 LEU 87 + QB ALA 361 OK 18 100 - 18 - 3.1/1606=4, ~3101=4...(4) QG2 VAL 119 + QB ALA 361 OK 17 93 - 18 - 3974/1664=3, 8189/233=3...(7) QD2 LEU 87 + QB ALA 61 OK 15 100 - 15 - 3.1/1606=4, ~3101=4, 2.1/1598=3 ?HB3 LEU 73 - QB ALA 61 lone 6 100 - 6 - ?HB3 LEU 73 - QB ALA 361 lone 6 100 - 6 - QD2 LEU 68 - QB ALA 61 lone 5 60 - 9 - 5.0/1671=1 QD2 LEU 68 - QB ALA 361 lone 5 60 - 9 - 5.0/1671=1 Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 4 out of 8 assignments used, quality = 0.74: HB3 LEU 62 + QB ALA 361 OK 32 89 - 37 - 3.1/1596=9, 3.1/1595=6...(9) HB3 LEU 62 + QB ALA 61 OK 31 89 - 35 - 4.0/1670=9, 3.1/1596=8...(7) QG2 THR 56 + QB ALA 361 OK 26 93 - 28 - 1768=8, 894/2.9=6...(10) QG2 THR 56 + QB ALA 61 OK 25 93 - 27 - 1768=7, 894/2.9=4...(10) ?HB3 LEU 73 - QB ALA 361 lone 6 88 - 7 - 894/2.9=3 ?HB3 LEU 73 - QB ALA 61 lone 5 88 - 6 - 894/2.9=2 HG3 GLN 91 - QB ALA 361 lone 4 87 - 4 - 3.6/1604=1 HG3 GLN 91 - QB ALA 61 lone 4 87 - 4 - 3.6/1604=1 Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 4 out of 10 assignments used, quality = 0.63: QB ALA 55 + QB ALA 61 OK 30 97 - 31 - 2112=14, 893/2.9=6...(5) QB ALA 55 + QB ALA 361 OK 29 97 - 30 - 2112=14, 893/2.9=6...(5) QB ALA 115 + QB ALA 61 OK 15 87 - 18 - 1688/8146=4, 1687/8145=3...(5) QB ALA 115 + QB ALA 361 OK 11 87 - 13 - 1683=2, 893/2.9=2...(5) QB ALA 102 - QB ALA 361 poor 8 76 - 11 - 2.9/8147=5, 893/2.9=2 QB ALA 102 - QB ALA 61 poor 8 76 - 11 - 2.9/8147=5, 893/2.9=2 QB ALA 42 - QB ALA 61 lone 2 83 - 2 - QB ALA 42 - QB ALA 361 lone 2 83 - 2 - ?HB3 LEU 73 - QB ALA 61 lone 1 74 - 2 - ?HB3 LEU 73 - QB ALA 361 lone 1 74 - 1 - Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 4 out of 10 assignments used, quality = 0.69: QB TYR 52 + QB ALA 61 OK 37 68 - 54 - 2.1/1665=25, 3.9/1664=20...(8) QB TYR 52 + QB ALA 361 OK 35 68 - 52 - 2.1/1665=24, 3.9/1664=18...(8) HA ARG 44 + QB ALA 361 OK 13 71 - 19 - 3.6/8147=7, 4.0/1597=4...(4) HA ARG 44 + QB ALA 61 OK 13 71 - 18 - 3.6/8147=7, 4.0/1597=4...(5) HD3 ARG 78 - QB ALA 361 lone 8 93 - 8 - 5.4/1605=3, ~2832=3 HD3 ARG 78 - QB ALA 61 lone 8 93 - 8 - 5.4/1605=3, ~2832=2 HB3 TRP 72 - QB ALA 61 lone 6 100 - 6 - 4.1/1667=2 HB3 TRP 72 - QB ALA 361 lone 6 100 - 6 - 4.1/1667=2 QB PRO 40 - QB ALA 361 lone 1 78 - 2 - QB PRO 40 - QB ALA 61 lone 1 78 - 2 - Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 7 out of 24 assignments used, quality = 0.92: HA LEU 62 + QB ALA 61 OK 43 81 - 54 - 2.9/1670=17, 4.0/1596=11...(10) HA LEU 62 + QB ALA 361 OK 42 81 - 52 - 4.0/1596=11, 2.9/1670=9...(11) HD3 PRO 58 + QB ALA 61 OK 32 95 - 34 - 3.6/1605=13, 2.3/1608=7...(8) HD3 PRO 58 + QB ALA 361 OK 29 95 - 31 - 3.6/1605=12, 2.3/1608=7...(7) HD3 PRO 112 + QB ALA 361 OK 23 100 - 23 - 878/3.5=2, 3756=2...(7) HD3 PRO 112 + QB ALA 61 OK 22 100 - 22 - 3756=2, 3.6/1604=2...(8) HA GLU 113 + QB ALA 361 OK 19 100 - 19 - 3.9/1608=5, 878/3.5=2...(5) HD2 PRO 97 - QB ALA 61 OK 19 90 - 21 - 3423/1664=3, 3426/1665=3...(10) HA GLU 113 - QB ALA 61 OK 19 100 - 19 - 3.9/1608=5, 878/3.7=2...(5) HD2 PRO 97 - QB ALA 361 OK 18 90 - 20 - 3426/1665=3, 3423/1664=3...(9) HA LYS 80 - QB ALA 361 OK 15 96 - 15 - 4.1/8143=6, 282=1...(5) HA ARG 66 - QB ALA 61 OK 14 100 - 14 - 3.6/1668=4, 4.7/1607=1...(4) HA LYS 80 - QB ALA 61 OK 14 96 - 14 - 4.1/8143=5, 3.6/1049=1...(5) HA ARG 66 - QB ALA 361 OK 14 100 - 14 - 3.6/1668=4, 4.7/1607=1...(4) HA VAL 104 - QB ALA 61 lone 10 100 - 10 - 3.6/1671=3 HA GLU 54 - QB ALA 61 poor 10 60 - 16 - 4.5/2112=9, 2183/233=2...(5) HA GLU 54 - QB ALA 361 poor 10 60 - 16 - 4.5/2112=9, 2183/233=2...(5) HA3 GLY 94 - QB ALA 61 lone 9 93 - 10 - 3309/3.7=2, 3308/2.9=1 HA VAL 104 - QB ALA 361 lone 9 100 - 9 - 3.6/1671=3, 3.0/8142=1 HA3 GLY 94 - QB ALA 361 lone 8 93 - 9 - 3309/3.5=2, 3308/2.9=1 HA2 GLY 110 - QB ALA 361 lone 4 89 - 5 - 3.6/1261=1 HA2 GLY 110 - QB ALA 61 lone 4 89 - 5 - 3.6/1261=1 HD2 PRO 126 - QB ALA 61 lone 4 83 - 4 - 3.0/1606=1 HD2 PRO 126 - QB ALA 361 lone 3 83 - 4 - Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A): 10 out of 26 assignments used, quality = 0.93: HA GLN 59 + QB ALA 61 OK 37 96 - 39 - 3.6/1671=9, 2.9/1672=9...(9) HA GLN 59 + QB ALA 361 OK 36 96 - 38 - 3.6/1671=9, 2.9/1672=8...(7) HA PRO 112 + QB ALA 361 OK 26 96 - 27 - 877/3.5=4, 1037=2...(12) HA PRO 112 + QB ALA 61 OK 26 96 - 27 - 877/3.7=3, 1037=2...(12) HA PHE 92 + QB ALA 361 OK 24 71 - 34 - 3.0/1166=10, 3.7/144=7...(8) HA GLN 91 + QB ALA 361 OK 21 100 - 21 - 3.6/1166=9, 1863/3.5=4...(4) HA PHE 92 + QB ALA 61 OK 20 71 - 29 - 3.0/1166=5, 5.6/1666=5...(11) HA GLN 91 + QB ALA 61 OK 17 100 - 17 - 3.6/1166=5, 1863/3.7=4...(4) HA GLN 105 + QB ALA 61 OK 12 99 - 12 - 3.0/1671=3, 3.6/8147=3...(4) HA GLN 105 + QB ALA 361 OK 12 99 - 12 - 3.0/1671=4, 3.6/8147=3...(4) HB3 SER 111 - QB ALA 361 poor 7 68 - 11 - 1.8/3740=2, 4.9/1603=1...(4) HB3 SER 111 - QB ALA 61 poor 7 68 - 10 - 1.8/3740=2, 4.9/1603=1...(4) QA GLY 106 - QB ALA 61 lone 7 90 - 8 - 2.5/8147=3, 4.4/1606=1 QA GLY 106 - QB ALA 361 lone 7 90 - 7 - 2.5/8147=3 HA GLN 71 - QB ALA 61 lone 6 97 - 6 - 3.6/1667=2, 2.5/1607=1 HA GLN 71 - QB ALA 361 lone 6 97 - 6 - 3.6/1667=2, 2.5/1607=1 HA ARG 46 - QB ALA 61 lone 5 95 - 5 - 877/3.7=1 QA GLY 127 - QB ALA 61 lone 4 100 - 4 - HA ARG 46 - QB ALA 361 lone 4 95 - 4 - 877/3.5=1 QA GLY 127 - QB ALA 361 lone 4 100 - 4 - QA GLY 121 - QB ALA 61 lone 4 98 - 4 - HA GLN 82 - QB ALA 61 lone 4 92 - 4 - 2.9/1059=1 QA GLY 121 - QB ALA 361 lone 4 98 - 4 - HA GLN 82 - QB ALA 361 lone 3 92 - 4 - 2.9/1059=1 HB3 SER 79 - QB ALA 61 lone 1 60 - 2 - HB3 SER 79 - QB ALA 361 lone 1 60 - 2 - Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 2 out of 6 assignments used, quality = 0.49: HA PRO 58 + QB ALA 61 OK 30 100 - 30 - 872/2.9=6, 875/3.7=5...(11) HA PRO 58 + QB ALA 361 OK 27 100 - 28 - 872/2.9=6, 875/3.5=5...(10) HA ARG 78 - QB ALA 361 poor 9 85 - 11 - 872/2.9=3, ~2828=2, 875/3.5=2 HA ARG 78 - QB ALA 61 poor 9 85 - 11 - 872/2.9=3, ~2828=2, 875/3.7=2 HA GLU 125 - QB ALA 61 lone 1 73 - 2 - HA GLU 125 - QB ALA 361 lone 1 73 - 1 - Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 4 out of 16 assignments used, quality = 0.46: HG3 GLU 60 + QB ALA 61 OK 17 63 - 28 - 5.1/1671=5, 3.0/1607=5...(7) HB2 LEU 87 + QB ALA 361 OK 14 100 - 14 - 3.1/1599=3, ~3101=3, 3.1/1598=3 HB2 LEU 87 + QB ALA 61 OK 13 100 - 13 - 3.1/1599=3, ~3101=3...(4) HG3 GLU 60 + QB ALA 361 OK 13 63 - 21 - 5.1/1671=5, 3.0/1607=5...(7) HB VAL 88 - QB ALA 61 lone 9 100 - 9 - 142/8145=3, 2.1/8199=2 HB VAL 88 - QB ALA 361 lone 8 100 - 8 - 2.1/8199=2 QB GLN 107 - QB ALA 61 lone 4 65 - 6 - QB GLN 107 - QB ALA 361 lone 4 65 - 6 - QG GLU 99 - QB ALA 61 lone 4 96 - 4 - 4.7/1668=2 QG GLU 99 - QB ALA 361 lone 3 96 - 4 - 4.7/1668=2 HB2 PRO 126 - QB ALA 61 lone 3 93 - 3 - HB2 PRO 126 - QB ALA 361 lone 3 93 - 3 - QG GLU 125 - QB ALA 61 lone 2 78 - 3 - QG GLU 125 - QB ALA 361 lone 2 78 - 2 - HG2 GLU 41 - QB ALA 61 lone 2 97 - 2 - HG2 GLU 41 - QB ALA 361 lone 1 97 - 1 - Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 6 out of 22 assignments used, quality = 0.67: HB2 GLU 60 + QB ALA 61 OK 23 92 - 25 - 891/2.9=7, ~2252=6...(6) HB2 GLU 60 + QB ALA 361 OK 21 92 - 23 - 4.0/1671=6, 4.4/1669=5...(8) QG GLU 53 + QB ALA 61 OK 16 96 - 17 - 4.4/1672=3, 2088/1665=2...(8) QG GLU 53 + QB ALA 361 OK 16 96 - 17 - 4.4/1672=2, 2088/1665=2...(8) HB3 GLN 64 + QB ALA 361 OK 12 100 - 12 - ~2330=2, 2347/3.5=1...(6) HB3 GLN 64 + QB ALA 61 OK 11 100 - 12 - ~2330=2, 2347/3.7=1...(6) QB GLU 67 - QB ALA 361 poor 9 85 - 11 - 3.3/1668=3, ~2259=2, 891/2.9=1 QB GLU 67 - QB ALA 61 poor 9 85 - 10 - 3.3/1668=3, ~2259=2, 891/2.9=1 QB GLN 71 - QB ALA 361 lone 4 100 - 4 - 3.9/1667=1 QB GLN 71 - QB ALA 61 lone 4 100 - 4 - 3.9/1667=1 HB2 LEU 68 - QB ALA 361 lone 4 78 - 5 - 3.1/8144=1, 4.2/1671=1 HB2 LEU 68 - QB ALA 61 lone 4 78 - 5 - 3.1/8144=1, 4.2/1671=1 HG3 MET 83 - QB ALA 361 lone 3 98 - 3 - 2.9/1608=2 HG3 MET 83 - QB ALA 61 lone 3 98 - 3 - 2.9/1608=1 QB GLU 114 - QB ALA 61 lone 3 65 - 4 - 3.9/1283=1 QB GLU 114 - QB ALA 361 lone 3 65 - 4 - 3.9/1283=1 HB2 LEU 118 - QB ALA 61 lone 2 83 - 2 - HB2 LEU 118 - QB ALA 361 lone 2 83 - 2 - QB GLU 85 - QB ALA 361 lone 1 87 - 2 - QB GLU 85 - QB ALA 61 lone 1 87 - 2 - QG GLU 90 - QB ALA 61 lone 1 100 - 1 - QG GLU 90 - QB ALA 361 lone 1 100 - 1 - Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 10 assignments used, low quality = 0.20: HG3 PRO 58 - QB ALA 61 OK 11 65 - 17 - 3.8/1605=11, 2.3/1603=3, ~890=2 HG3 GLU 113 - QB ALA 361 OK 11 100 - 11 - 3835/1596=2, 3.9/1603=1 HG3 PRO 58 - QB ALA 361 poor 10 65 - 15 - 3.8/1605=10, 2.3/1603=2, ~890=2 HG3 GLU 113 - QB ALA 61 lone 9 100 - 10 - 3835/1596=2, 3.9/1603=1 HG3 GLU 81 - QB ALA 61 lone 4 100 - 4 - HB2 MET 83 - QB ALA 361 lone 4 100 - 4 - HG3 GLU 81 - QB ALA 361 lone 4 100 - 4 - HB2 MET 83 - QB ALA 61 lone 3 100 - 3 - HG3 GLU 41 - QB ALA 61 lone 1 63 - 1 - HG3 GLU 41 - QB ALA 361 lone 1 63 - 1 - Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 4 out of 4 assignments used, quality = 0.84: QD1 LEU 96 + QG2 ILE 100 OK 55 100 - 55 - 2.1/3465=13, 3317=6...(18) QD1 LEU 96 + QG2 ILE 400 OK 55 100 - 55 - 2.1/3465=13, 3463/2.1=6...(18) ?HB3 LEU 73 + QG2 ILE 400 OK 11 76 - 14 - 3463/2.1=2, 1140/4.1=2...(5) ?HB3 LEU 73 + QG2 ILE 100 OK 11 76 - 14 - 3463/2.1=2, 3468/3.2=2...(5) Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 2 out of 6 assignments used, quality = 0.50: QG2 VAL 88 + QG2 ILE 400 OK 30 97 - 31 - 3137=4, 2.1/1613=3...(11) QG2 VAL 88 + QG2 ILE 100 OK 29 97 - 30 - 3137=4, 2.1/1613=3...(11) QG1 VAL 119 - QG2 ILE 100 poor 9 63 - 14 - ~2730=3, 3949/3465=2...(5) QG1 VAL 119 - QG2 ILE 400 poor 9 63 - 14 - ~2730=3, 3949/3465=2...(5) ?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 75 99 - 76 - 3466/3.2=9, 429/2.1=9...(35) HB2 LEU 96 - QG2 ILE 100 OK 33 65 - 50 - 3.1/3465=12, 3.1/1609=11...(17) HB2 LEU 96 - QG2 ILE 400 OK 33 65 - 50 - 3.1/3465=12, 3.1/1609=11...(17) HB3 LEU 122 - QG2 ILE 400 OK 16 100 - 16 - 429/2.1=2, 2722/3.2=2...(5) HB3 LEU 122 - QG2 ILE 100 OK 16 100 - 16 - 2722/3.0=2, 429/2.1=2...(5) QG ARG 66 - QG2 ILE 400 OK 15 83 - 18 - 2.1/2426=2, 429/2.1=2...(6) QG ARG 66 - QG2 ILE 100 OK 15 83 - 18 - 2.1/2426=2, 429/2.1=2...(6) QG ARG 74 - QG2 ILE 400 poor 10 92 - 10 - 429/2.1=1 QG ARG 74 - QG2 ILE 100 poor 10 92 - 10 - 429/2.1=1 QB ALA 63 - QG2 ILE 400 lone 1 78 - 1 - QB ALA 63 - QG2 ILE 100 lone 1 78 - 1 - ?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): 5 out of 24 assignments used, quality = 0.94: HB3 PRO 97 + QG2 ILE 100 OK 59 100 - 60 - 3.0/1614=6, ~2727=5...(28) HB3 PRO 97 + QG2 ILE 400 OK 58 100 - 59 - 3.0/1614=6, 2.3/3385=5...(27) HG3 GLN 101 + QG2 ILE 400 OK 32 78 - 41 - 4105/4.1=4, 1.8/3504=3...(19) HG3 GLN 101 + QG2 ILE 100 OK 30 78 - 39 - 4.9/1677=4, 1.8/3504=3...(18) HB2 GLN 101 + QG2 ILE 400 OK 30 68 - 44 - ~3460=5, 4.0/1677=4...(21) HB2 GLN 101 - QG2 ILE 100 OK 29 68 - 42 - 4.0/1677=5, ~3460=5...(21) QB GLU 99 - QG2 ILE 100 OK 24 92 - 26 - 3453/4.0=9, 2.5/2034=3...(8) QB GLU 99 - QG2 ILE 400 OK 22 92 - 24 - 3453/4.0=4, 4.0/1674=4...(10) HB2 GLU 41 - QG2 ILE 100 OK 15 81 - 19 - ~8116=3, 3.0/1613=2...(6) HB2 GLU 41 - QG2 ILE 400 OK 15 81 - 19 - ~8116=2, 25/2.1=2...(7) HB2 GLU 113 - QG2 ILE 100 lone 5 93 - 5 - HB2 GLU 113 - QG2 ILE 400 lone 5 93 - 5 - HB2 GLU 125 - QG2 ILE 100 lone 4 63 - 6 - HB2 GLU 125 - QG2 ILE 400 lone 4 63 - 6 - QB GLU 54 - QG2 ILE 100 lone 4 95 - 4 - HB3 GLU 60 - QG2 ILE 400 lone 4 68 - 5 - 2234/3.2=1 HB3 GLU 60 - QG2 ILE 100 lone 3 68 - 5 - 2234/3.2=1 QB GLU 54 - QG2 ILE 400 lone 3 95 - 3 - HG LEU 68 - QG2 ILE 100 lone 3 98 - 3 - HG LEU 68 - QG2 ILE 400 lone 3 98 - 3 - QG PRO 38 - QG2 ILE 100 lone 1 92 - 1 - QG PRO 38 - QG2 ILE 400 lone 1 92 - 1 - HB2 GLU 81 - QG2 ILE 100 lone 1 89 - 1 - HB2 GLU 81 - QG2 ILE 400 lone 1 89 - 1 - Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 6 out of 16 assignments used, quality = 0.92: HB VAL 88 + QG2 ILE 400 OK 49 100 - 49 - 2.1/1610=17, 3477/3.2=4...(16) HB VAL 88 + QG2 ILE 100 OK 48 100 - 48 - 2.1/1610=16, 3477/3.2=4...(16) QG GLU 99 + QG2 ILE 400 OK 28 96 - 30 - 3450/4.0=4, 4.7/1674=4...(12) QG GLU 99 + QG2 ILE 100 OK 28 96 - 29 - 3450/4.0=8, 3.4/2034=4...(11) HG2 GLU 41 + QG2 ILE 100 OK 26 97 - 27 - ~8116=5, 3477/3.2=3...(11) HG2 GLU 41 + QG2 ILE 400 OK 25 97 - 26 - ~8116=5, 3477/3.2=3...(9) HB2 LEU 87 - QG2 ILE 400 OK 14 100 - 14 - 4.2/1122=2, 3457/2.1=1...(4) HB2 LEU 87 - QG2 ILE 100 OK 14 100 - 14 - 4.2/1122=2, 3457/2.1=1...(4) HB2 PRO 126 - QG2 ILE 100 OK 13 93 - 14 - 3477/3.2=1, 3457/2.1=1...(5) HB2 PRO 126 - QG2 ILE 400 OK 13 93 - 14 - 3477/3.2=1, 3457/2.1=1...(5) QB GLN 107 - QG2 ILE 100 lone 6 65 - 9 - QB GLN 107 - QG2 ILE 400 lone 6 65 - 9 - QG GLU 125 - QG2 ILE 100 lone 5 78 - 7 - QG GLU 125 - QG2 ILE 400 lone 5 78 - 7 - HG3 GLU 60 - QG2 ILE 400 lone 5 63 - 7 - ~2232=2, 2230/3.2=1, ~2234=1 HG3 GLU 60 - QG2 ILE 100 lone 5 63 - 7 - ~2232=2, 2230/3.2=1, ~2234=1 Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 2 out of 14 assignments used, quality = 0.96: HD3 PRO 97 + QG2 ILE 100 OK 81 100 - 82 - 4.7/3465=11, 4.7/1609=10...(35) HD3 PRO 97 + QG2 ILE 400 OK 81 100 - 81 - 4.7/3465=11, 4.7/1609=10...(35) QD ARG 103 - QG2 ILE 400 OK 44 100 - 44 - 3551/3.2=6, 3546=6...(16) QD ARG 103 - QG2 ILE 100 OK 43 100 - 43 - 3551/3.2=6, 3546=5...(16) HA LEU 73 - QG2 ILE 400 OK 26 100 - 25 - 2.9/1609=3, 3459/2.1=2...(12) HA LEU 73 - QG2 ILE 100 OK 25 100 - 25 - 2.9/1609=3, 2728/3.0=2...(12) HD2 ARG 70 - QG2 ILE 400 OK 11 97 - 11 - 2592/3.2=1, 2601/4.0=1 HD2 ARG 70 - QG2 ILE 100 OK 11 97 - 11 - 2592/3.2=1, 2601/4.0=1 HB2 PHE 50 - QG2 ILE 100 lone 4 83 - 5 - HB2 PHE 50 - QG2 ILE 400 lone 4 83 - 5 - QD ARG 124 - QG2 ILE 400 lone 3 87 - 4 - QD ARG 46 - QG2 ILE 400 lone 3 92 - 3 - QD ARG 46 - QG2 ILE 100 lone 3 92 - 3 - QD ARG 124 - QG2 ILE 100 lone 3 87 - 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 = 0.95: HD2 PRO 97 + QG2 ILE 100 OK 67 81 - 83 - 4.7/3465=12, 4.7/1609=11...(35) HD2 PRO 97 + QG2 ILE 400 OK 66 81 - 82 - 4.7/3465=12, 4.7/1609=11...(35) HA VAL 104 + QG2 ILE 400 OK 33 100 - 33 - 3.0/1676=6, ~737=3...(12) HA VAL 104 + QG2 ILE 100 OK 33 100 - 33 - 3.0/1676=6, ~737=3...(12) HD3 PRO 112 - QG2 ILE 100 OK 31 98 - 32 - 2.3/3777=4, 2.3/3789=3...(11) HD3 PRO 112 - QG2 ILE 400 OK 31 98 - 32 - 2.3/3777=3, 2.3/3789=3...(11) HA ARG 66 - QG2 ILE 400 OK 30 100 - 30 - 2430=4, 2.5/2426=3...(12) HA ARG 66 - QG2 ILE 100 OK 30 100 - 30 - 2430=3, 2.5/2426=3...(12) HA GLU 113 - QG2 ILE 100 OK 17 100 - 17 - 3845=2, 8155/1609=2...(5) HA GLU 113 - QG2 ILE 400 OK 17 100 - 17 - 8155/1609=2, 3845=2...(5) HD3 PRO 58 - QG2 ILE 100 OK 13 87 - 16 - ~8116=2, 2731/3.0=1 HD3 PRO 58 - QG2 ILE 400 OK 12 87 - 14 - ~8116=2 HA LEU 62 - QG2 ILE 100 OK 10 90 - 11 - 4.0/2262=2, 4.0/2270=2 HA LEU 62 - QG2 ILE 400 OK 10 90 - 11 - 4.0/2262=2, 4.0/2270=2 HA LYS 80 - QG2 ILE 400 lone 9 99 - 9 - 3480/3.2=2 HA LYS 80 - QG2 ILE 100 lone 9 99 - 9 - 3480/3.2=2 HD2 PRO 126 - QG2 ILE 100 poor 9 71 - 12 - 3.0/1613=1 HD2 PRO 126 - QG2 ILE 400 poor 8 71 - 12 - 3.0/1613=1 HA3 GLY 94 - QG2 ILE 400 lone 7 98 - 7 - 3.6/1675=1 HA3 GLY 94 - QG2 ILE 100 lone 7 98 - 7 - 3.6/1675=1 HA2 GLY 110 - QG2 ILE 400 lone 3 78 - 4 - HA2 GLY 110 - QG2 ILE 100 lone 3 78 - 4 - 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...(20) HA ILE 100 + QG2 ILE 400 OK 63 97 - 65 - 422=8, 2732/3.2=8...(32) HD2 PRO 75 - QG2 ILE 400 lone 7 78 - 9 - 426/2.1=1 HD2 PRO 75 - QG2 ILE 100 lone 7 78 - 9 - 426/2.1=1, 2732/3.0=1 HA PHE 92 - QG2 ILE 100 lone 5 60 - 8 - 3.7/1673=2, 3231/3.0=1 HA PHE 92 - QG2 ILE 400 lone 5 60 - 8 - 3.7/1673=2, 3231/3.2=1 HB3 SER 111 - QG2 ILE 100 lone 2 63 - 3 - HB3 SER 111 - QG2 ILE 400 lone 2 63 - 3 - HA GLU 90 - QG2 ILE 400 lone 2 90 - 2 - HA GLU 90 - QG2 ILE 100 lone 2 90 - 2 - HB3 SER 79 - QG2 ILE 100 lone 1 71 - 2 - HB3 SER 79 - QG2 ILE 400 lone 1 71 - 2 - HA ALA 43 - QG2 ILE 100 lone 1 68 - 1 - HA ALA 43 - QG2 ILE 400 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 = 0.92: QD2 LEU 62 + QB ALA 416 OK 57 99 - 57 - 2.1/1619=17, 8208=6...(19) QD2 LEU 62 + QB ALA 116 OK 56 99 - 56 - 2.1/1619=16, 8208=6...(18) QD1 LEU 73 + QB ALA 416 OK 36 100 - 36 - 3.1/8141=13, 1920=5...(10) QD1 LEU 73 + QB ALA 116 OK 35 100 - 35 - 3.1/8141=13, 1920=5...(10) HB3 ARG 44 - QB ALA 416 lone 3 92 - 3 - HB3 ARG 44 - QB ALA 116 lone 3 92 - 3 - ?HB3 LEU 73 - QB ALA 416 lone 0 39 - 1 - ?HB3 LEU 73 - QB ALA 116 lone 0 39 - 1 - Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 2 out of 4 assignments used, quality = 0.78: QD1 LEU 62 + QB ALA 416 OK 53 99 - 54 - 8301=14, 2.1/1618=8...(18) QD1 LEU 62 + QB ALA 116 OK 52 99 - 53 - 8301=14, 2.1/1618=8...(17) ?HB3 LEU 73 - QB ALA 416 poor 8 69 - 11 - 978/2.9=2, 3885/2.1=1...(4) ?HB3 LEU 73 - QB ALA 116 lone 7 69 - 10 - 978/2.9=2, 1299/3.6=1 Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 6 out of 28 assignments used, quality = 0.90: HB3 PRO 58 + QB ALA 416 OK 53 100 - 54 - 2138=12, 1.8/2132=8...(17) HB3 PRO 58 + QB ALA 116 OK 53 100 - 53 - 2138=12, 1.8/2132=8...(17) QB GLN 59 + QB ALA 416 OK 20 57 - 35 - 2.5/1622=7, 3.3/840=5...(11) QB GLN 59 + QB ALA 116 OK 18 57 - 32 - 2.5/1622=6, 3.3/840=5...(11) HB2 PRO 112 + QB ALA 416 OK 17 87 - 20 - 3.9/1663=4, ~3805=2...(9) HB2 PRO 112 + QB ALA 116 OK 17 87 - 19 - 3.9/1663=4, ~3805=2...(9) HB2 GLN 101 - QB ALA 416 poor 9 76 - 12 - 3.0/8138=4, 4.5/1658=1 HB2 GLN 101 - QB ALA 116 poor 9 76 - 11 - 3.0/8138=4, 4.5/1658=1 HG3 GLN 101 - QB ALA 416 poor 8 65 - 13 - 1.8/8138=6, 3.5/1658=2, ~8119=1 HG3 GLN 101 - QB ALA 116 poor 8 65 - 12 - 1.8/8138=5, 3.5/1658=2, ~8119=1 HG3 PRO 98 - QB ALA 416 lone 5 78 - 7 - 2.3/1622=2 HG3 PRO 98 - QB ALA 116 lone 5 78 - 7 - 2.3/1622=2 HB3 PRO 38 - QB ALA 416 lone 4 100 - 4 - HB3 PRO 38 - QB ALA 116 lone 4 100 - 4 - HG3 PRO 97 - QB ALA 416 lone 3 83 - 4 - 2.3/1623=1 HG3 PRO 97 - QB ALA 116 lone 3 83 - 4 - 2.3/1623=1 HG2 PRO 109 - QB ALA 416 lone 2 68 - 3 - QB GLN 105 - QB ALA 416 lone 2 92 - 2 - QB GLN 105 - QB ALA 116 lone 2 92 - 2 - HB2 GLU 125 - QB ALA 416 lone 2 81 - 2 - HB2 GLU 125 - QB ALA 116 lone 2 81 - 2 - HG2 PRO 109 - QB ALA 116 lone 1 68 - 2 - QG PRO 126 - QB ALA 416 lone 1 96 - 1 - QG PRO 126 - QB ALA 116 lone 1 96 - 1 - QB PRO 75 - QB ALA 416 lone 1 98 - 1 - QB PRO 75 - QB ALA 116 lone 1 98 - 1 - 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 = 0.94: HG2 PRO 58 + QB ALA 416 OK 47 89 - 53 - 2.3/2138=11, 2.3/2132=9...(18) HG2 PRO 58 + QB ALA 116 OK 46 89 - 52 - 2.3/2138=10, 2.3/2132=9...(18) HB2 LEU 89 + QB ALA 416 OK 20 78 - 26 - 1.8/8139=6, 3189/2.9=2...(13) HG3 GLU 67 + QB ALA 416 OK 20 97 - 20 - 1.8/8138=7, 2.5/8137=2...(7) HB2 LEU 89 + QB ALA 116 OK 19 78 - 25 - 1.8/8139=6, 3189/2.9=2...(11) HG3 GLU 113 + QB ALA 116 OK 19 83 - 23 - 3839=4, 4.9/1663=4...(6) HG3 GLU 113 + QB ALA 416 OK 19 83 - 23 - 3839=4, 4.9/1663=4...(6) HG3 GLU 67 + QB ALA 116 OK 19 97 - 19 - 1.8/8138=7, 2.5/8137=2...(7) HB VAL 119 + QB ALA 416 OK 15 68 - 23 - 3.9/1660=8, ~3883=4...(6) HB VAL 119 + QB ALA 116 OK 14 68 - 21 - 3.9/1660=7, ~3883=3...(5) HG3 GLU 114 - QB ALA 416 poor 7 68 - 11 - ~3860=2, 2.5/8137=2 HG3 GLU 114 - QB ALA 116 poor 7 68 - 10 - 2.5/8137=2, ~3860=2 HB2 PRO 38 - QB ALA 416 lone 4 76 - 5 - HB2 PRO 38 - QB ALA 116 lone 4 76 - 5 - HG2 PRO 40 - QB ALA 416 lone 3 76 - 4 - HG2 PRO 40 - QB ALA 116 lone 3 76 - 3 - HG3 GLU 85 - QB ALA 416 lone 2 92 - 2 - HG3 GLU 85 - QB ALA 116 lone 2 92 - 2 - HG3 GLU 81 - QB ALA 416 lone 2 73 - 2 - HG3 GLU 81 - QB ALA 116 lone 2 73 - 2 - QG GLU 54 - QB ALA 416 lone 1 83 - 2 - HB2 MET 83 - QB ALA 416 lone 1 73 - 2 - HB2 MET 83 - QB ALA 116 lone 1 73 - 2 - QG GLU 54 - QB ALA 116 lone 1 83 - 2 - Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 4 out of 16 assignments used, quality = 0.57: HG3 GLN 59 + QB ALA 416 OK 28 71 - 40 - 3.5/850=6, 3.5/856=6...(12) HG3 GLN 59 + QB ALA 116 OK 25 71 - 36 - 3.5/1658=6, 3.5/856=5...(12) HG2 GLU 60 + QB ALA 416 OK 11 87 - 13 - 1.8/8138=6, ~8119=2...(4) HG2 GLU 60 + QB ALA 116 OK 10 87 - 12 - 1.8/8138=6, ~8119=2...(4) HB2 PRO 98 - QB ALA 416 lone 6 71 - 9 - ~1563=1 HB2 PRO 98 - QB ALA 116 lone 6 71 - 9 - ~1563=1 QG GLN 107 - QB ALA 416 lone 2 93 - 3 - 3619/8140=1 QG GLN 107 - QB ALA 116 lone 2 93 - 2 - 3619/8140=1 HG2 GLU 81 - QB ALA 416 lone 1 99 - 1 - HG2 GLU 81 - QB ALA 116 lone 1 99 - 1 - QG GLN 105 - QB ALA 416 lone 1 73 - 1 - QG GLN 105 - QB ALA 116 lone 1 73 - 1 - QG GLN 82 - QB ALA 416 lone 1 81 - 1 - QG GLN 82 - QB ALA 116 lone 1 81 - 1 - HG3 GLN 71 - QB ALA 416 lone 1 71 - 1 - HG3 GLN 71 - QB ALA 116 lone 0 71 - 1 - 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 416 OK 43 100 - 43 - 3.0/2138=8, 3.0/2132=6...(17) HD3 PRO 58 + QB ALA 116 OK 43 100 - 43 - 3.0/2138=7, 3.0/2132=6...(16) HA GLU 113 + QB ALA 116 OK 26 92 - 29 - 3842=7, 3.0/1663=5...(9) HA GLU 113 + QB ALA 416 OK 26 92 - 28 - 3842=7, 3.0/1663=5...(9) HD3 PRO 112 + QB ALA 416 OK 13 99 - 13 - 3.0/1620=2, ~3813=1...(4) HD3 PRO 112 + QB ALA 116 OK 12 99 - 13 - 3.0/1620=2, ~3813=1...(4) HD2 PRO 97 - QB ALA 416 lone 9 100 - 10 - 4.7/8140=4 HD2 PRO 97 - QB ALA 116 lone 9 100 - 9 - 4.7/8140=4 HD3 PRO 98 - QB ALA 416 lone 6 78 - 7 - 3.0/1622=1 HD3 PRO 98 - QB ALA 116 lone 6 78 - 7 - 3.0/1622=1 HA ARG 66 - QB ALA 116 lone 5 95 - 6 - HA ARG 66 - QB ALA 416 lone 5 95 - 6 - HA2 GLY 110 - QB ALA 116 lone 5 99 - 5 - 3.0/1663=1 HA2 GLY 110 - QB ALA 416 lone 5 99 - 5 - 3.0/1663=1 HA VAL 104 - QB ALA 416 lone 3 90 - 3 - HA VAL 104 - QB ALA 116 lone 3 90 - 3 - HD2 PRO 126 - QB ALA 416 lone 2 98 - 2 - HA GLU 54 - QB ALA 416 lone 2 87 - 2 - HD2 PRO 126 - QB ALA 116 lone 2 98 - 2 - HA GLU 54 - QB ALA 116 lone 2 87 - 2 - HA3 GLY 94 - QB ALA 416 lone 2 71 - 3 - HA3 GLY 94 - QB ALA 116 lone 2 71 - 3 - 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): 8 out of 14 assignments used, quality = 0.92: HA ALA 117 + QB ALA 116 OK 67 96 - 70 - 5.0=51, 2.9/1294=22...(8) HA ALA 117 + QB ALA 416 OK 36 96 - 38 - 2.9/1294=10, 2075=8...(11) HA GLU 60 + QB ALA 416 OK 16 99 - 16 - 4.2/8138=4, 4.2/1622=3...(5) HA GLU 60 + QB ALA 116 OK 15 99 - 16 - 4.2/8138=4, 4.2/1622=3...(5) HA GLU 67 + QB ALA 416 OK 15 89 - 17 - 4.1/8138=5, 2.5/8137=3...(5) HA GLU 67 + QB ALA 116 OK 15 89 - 16 - 4.1/8138=5, 2.5/8137=2...(4) HA2 GLY 57 + QB ALA 416 OK 14 81 - 18 - 4.8/1625=7, 3.7/1623=5 HA2 GLY 57 + QB ALA 116 OK 14 81 - 17 - 4.8/1625=7, 3.7/1623=5 HA GLU 53 - QB ALA 416 lone 4 100 - 4 - 3902/3.6=1 HA GLU 53 - QB ALA 116 lone 4 100 - 4 - 3902/3.6=1 HA THR 56 - QB ALA 416 lone 3 73 - 4 - 3.6/1658=2 HA THR 56 - QB ALA 116 lone 3 73 - 4 - 3.6/1658=2 HA3 GLY 39 - QB ALA 416 lone 2 87 - 2 - HA3 GLY 39 - QB ALA 116 lone 2 87 - 2 - Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 2 out of 6 assignments used, quality = 0.88: HA PRO 58 + QB ALA 416 OK 65 100 - 65 - 2.3/8257=16, 2.3/2132=15...(22) HA PRO 58 + QB ALA 116 OK 65 100 - 65 - 2.3/8257=16, 2.3/2132=15...(22) HA GLU 125 - QB ALA 416 lone 4 87 - 5 - HA GLU 125 - QB ALA 116 lone 4 87 - 5 - HA ARG 78 - QB ALA 416 lone 2 71 - 3 - HA ARG 78 - QB ALA 116 lone 2 71 - 3 - Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 14 assignments used, low quality = 0.00: HB2 LYS 80 - QB ALA 343 lone 9 99 - 9 - 288=2, 1.8/2887=1, 3.0/283=1 HB2 LYS 80 - QB ALA 43 lone 9 99 - 9 - 288=2, 1.8/2887=1 QB ARG 66 - QB ALA 43 lone 4 100 - 4 - QB ARG 66 - QB ALA 343 lone 4 100 - 4 - HG LEU 96 - QB ALA 43 lone 4 99 - 4 - HG LEU 96 - QB ALA 343 lone 4 99 - 4 - QB ALA 61 - QB ALA 43 lone 3 65 - 5 - HB2 LEU 122 - QB ALA 43 lone 3 87 - 3 - 3.0/1627=1 HB2 LEU 122 - QB ALA 343 lone 3 87 - 3 - 3.0/1627=1 QB ALA 61 - QB ALA 343 lone 2 65 - 4 - HB3 PRO 109 - QB ALA 343 lone 1 83 - 2 - HB3 PRO 109 - QB ALA 43 lone 1 83 - 2 - HG2 GLN 91 - QB ALA 43 lone 1 63 - 2 - HG2 GLN 91 - QB ALA 343 lone 1 63 - 2 - Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 5 out of 24 assignments used, quality = 0.54: HG LEU 118 + QB ALA 43 OK 16 93 - 17 - 3.0/1628=4, 1584/2.1=2...(6) HG LEU 118 + QB ALA 343 OK 15 93 - 17 - 3.0/1628=4, 1584/2.1=2...(6) QB ARG 46 + QB ALA 43 OK 15 73 - 21 - 3.4/1653=8, ~1576=5...(6) QB ARG 46 + QB ALA 343 OK 14 73 - 20 - 3.4/1653=8, ~1576=5...(6) HB2 LEU 65 + QB ALA 43 OK 10 100 - 10 - 3.0/1633=3, 3.1/8295=2...(4) HB2 LEU 65 - QB ALA 343 lone 10 100 - 10 - 3.0/1633=3, 3.1/8295=2...(4) HB3 GLU 81 - QB ALA 43 lone 8 98 - 8 - ~696=2, 1584/2.1=1, 2919/2.9=1 HB3 GLU 81 - QB ALA 343 lone 8 98 - 8 - ~696=2, 1584/2.1=1, 2919/2.9=1 HG LEU 122 - QB ALA 43 lone 5 93 - 5 - 3.0/1626=1, 4017/4.6=1 HG LEU 122 - QB ALA 343 lone 5 93 - 5 - 3.0/1626=1 HB2 GLU 53 - QB ALA 43 lone 4 71 - 6 - 3.8/1655=2, 2.5/1628=1 HB2 GLU 53 - QB ALA 343 lone 4 71 - 5 - 3.8/1655=1, 2.5/1628=1 HB2 LEU 93 - QB ALA 43 lone 3 87 - 3 - HB2 LEU 93 - QB ALA 343 lone 3 87 - 3 - HB3 GLN 101 - QB ALA 43 lone 1 100 - 1 - HB2 ARG 74 - QB ALA 43 lone 1 65 - 2 - HB3 GLN 101 - QB ALA 343 lone 1 100 - 1 - HB2 ARG 74 - QB ALA 343 lone 1 65 - 2 - QB ARG 123 - QB ALA 43 lone 1 71 - 1 - QB ARG 123 - QB ALA 343 lone 1 71 - 1 - HB3 GLU 125 - QB ALA 43 lone 1 95 - 1 - HB3 GLU 125 - QB ALA 343 lone 1 95 - 1 - HB VAL 104 - QB ALA 43 lone 0 89 - 1 - HB VAL 104 - QB ALA 343 lone 0 89 - 0 - Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 0 out of 30 assignments used, low quality = 0.44: HB2 LEU 118 - QB ALA 43 OK 15 98 - 16 - 3906/2.9=3, 3.0/1627=3...(5) HB2 LEU 118 - QB ALA 343 OK 15 98 - 16 - 3906/2.9=3, 3.0/1627=3...(5) HG3 PRO 40 - QB ALA 43 OK 12 85 - 15 - 3.8/1631=7, 2.2/1629=3, ~695=2 HG3 PRO 40 - QB ALA 343 OK 12 85 - 14 - 3.8/1631=7, 2.2/1629=3, ~695=2 QB GLU 85 - QB ALA 43 lone 9 99 - 9 - 3.9/1651=1, 3042/2.9=1 QB GLU 85 - QB ALA 343 lone 8 99 - 8 - 3042/2.9=1, 3.9/1651=1 QB GLN 71 - QB ALA 43 lone 6 97 - 6 - 3.9/1652=5 QB GLN 71 - QB ALA 343 lone 6 97 - 6 - 3.9/1652=5 HG3 PRO 97 - QB ALA 343 lone 5 57 - 8 - 2.3/3394=2, ~1580=1...(4) QG GLU 53 - QB ALA 43 lone 5 76 - 6 - 4.4/1655=1, 4.5/1655=1 HG3 PRO 97 - QB ALA 43 lone 5 57 - 8 - 2.3/3394=2, ~1580=1...(4) QG GLU 53 - QB ALA 343 lone 4 76 - 6 - QB GLU 67 - QB ALA 43 lone 2 99 - 2 - HB3 GLN 64 - QB ALA 43 lone 2 97 - 2 - QB GLU 67 - QB ALA 343 lone 2 99 - 2 - HB3 GLN 64 - QB ALA 343 lone 2 97 - 2 - QB GLU 114 - QB ALA 43 lone 1 90 - 2 - QB GLU 114 - QB ALA 343 lone 1 90 - 1 - HB2 GLU 60 - QB ALA 43 lone 1 100 - 1 - QG GLU 90 - QB ALA 43 lone 1 97 - 1 - HB2 GLU 60 - QB ALA 343 lone 1 100 - 1 - QG GLU 90 - QB ALA 343 lone 1 97 - 1 - HG2 PRO 109 - QB ALA 343 lone 1 73 - 1 - HG2 PRO 109 - QB ALA 43 lone 1 73 - 1 - HG3 MET 83 - QB ALA 343 lone 1 83 - 1 - HG3 MET 83 - QB ALA 43 lone 1 83 - 1 - HG3 PRO 98 - QB ALA 43 lone 0 63 - 1 - HG3 PRO 98 - QB ALA 343 lone 0 63 - 1 - QB GLN 59 - QB ALA 43 lone 0 83 - 0 - QB GLN 59 - QB ALA 343 lone 0 83 - 0 - Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 6 out of 12 assignments used, quality = 0.95: HA ARG 44 + QB ALA 43 OK 57 93 - 61 - 4.9=39, 3.0/1655=16...(8) HB3 TRP 72 + QB ALA 43 OK 46 90 - 51 - 3.0/1632=15, 1.8/1630=11...(11) HB3 TRP 72 + QB ALA 343 OK 45 90 - 50 - 3.0/1632=15, 1.8/1630=11...(11) HA ARG 44 + QB ALA 343 OK 28 93 - 30 - 3.0/1655=5, 1845/3.7=5...(11) QB PRO 40 + QB ALA 43 OK 24 97 - 25 - 2.2/1631=11, ~740=4...(6) QB PRO 40 + QB ALA 343 OK 23 97 - 24 - 2.2/1631=11, ~740=4...(6) HG2 GLN 64 - QB ALA 43 lone 2 81 - 3 - HG2 GLN 64 - QB ALA 343 lone 2 81 - 3 - HD3 ARG 78 - QB ALA 43 lone 2 71 - 3 - HD3 ARG 78 - QB ALA 343 lone 2 71 - 3 - HB3 ASP 120 - QB ALA 43 lone 1 63 - 1 - HB3 ASP 120 - QB ALA 343 lone 1 63 - 1 - Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 2 out of 8 assignments used, quality = 0.60: HB2 TRP 72 + QB ALA 43 OK 37 65 - 57 - 3.0/1632=19, 1.8/2633=12...(12) HB2 TRP 72 + QB ALA 343 OK 37 65 - 56 - 3.0/1632=19, 1.8/2633=11...(12) HB2 PHE 47 - QB ALA 43 poor 9 81 - 12 - 1810/4.9=4, 4.1/678=2 HB2 PHE 47 - QB ALA 343 lone 6 81 - 8 - 4.1/678=2 QD ARG 123 - QB ALA 43 lone 1 63 - 2 - HD2 ARG 108 - QB ALA 43 lone 1 76 - 2 - QD ARG 123 - QB ALA 343 lone 1 63 - 2 - HD2 ARG 108 - QB ALA 343 lone 1 76 - 1 - Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.42 A): 0 out of 4 assignments used, low quality = 0.30: HA PRO 40 - QB ALA 43 OK 17 96 - 17 - 740/2.9=6, 2.2/1629=3...(6) HA PRO 40 - QB ALA 343 OK 15 96 - 16 - 740/2.9=6, 2.2/1629=3...(6) HA HIS 51 - QB ALA 343 poor 9 85 - 11 - 740/2.9=4, 3.0/2046=2...(5) HA HIS 51 - QB ALA 43 poor 9 85 - 11 - 740/2.9=4, 3.0/2046=1...(5) Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 2 out of 2 assignments used, quality = 0.52: HA TRP 72 + QB ALA 43 OK 31 93 - 34 - 3.0/1630=7, 693/2.9=6...(8) HA TRP 72 + QB ALA 343 OK 31 93 - 33 - 3.0/1630=7, 693/2.9=6...(8) Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 5 out of 8 assignments used, quality = 0.60: QD2 LEU 68 + QB ALA 43 OK 26 100 - 27 - 2504=7, 2.1/1528=6...(7) QD2 LEU 68 + QB ALA 343 OK 23 100 - 23 - 2504=7, 2.1/1528=5...(4) HG LEU 65 + QB ALA 43 OK 11 99 - 11 - 3.0/1627=2, 1582/2.1=2 HG LEU 65 + QB ALA 343 OK 11 99 - 11 - 3.0/1627=2, 1582/2.1=2 QG2 VAL 119 + QB ALA 43 OK 11 95 - 11 - 1582/2.1=3, 8191/2.9=2, ~8239=1 QG2 VAL 119 - QB ALA 343 poor 10 95 - 10 - 1582/2.1=2, 8191/2.9=2, ~8239=1 ?HB3 LEU 73 - QB ALA 43 lone 7 100 - 7 - 1582/2.1=2, 208/125=1, 208/125=1 ?HB3 LEU 73 - QB ALA 343 lone 6 100 - 6 - 1582/2.1=2, 208/125=1, 208/125=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): 4 out of 8 assignments used, quality = 0.84: QD1 LEU 73 + QE MET 383 OK 54 100 - 55 - 2.1/8122=15, 2.1/2937=12...(17) QD1 LEU 73 + QE MET 83 OK 54 100 - 54 - 2.1/8122=15, 2.1/2937=12...(16) QD2 LEU 62 + QE MET 383 OK 13 99 - 13 - QD2 LEU 62 + QE MET 83 OK 12 99 - 12 - HB3 ARG 44 - QE MET 383 lone 9 92 - 10 - 3.6/8125=1, 3.6/1641=1 HB3 ARG 44 - QE MET 83 lone 9 92 - 9 - 3.6/8125=1, 3.6/1641=1 ?HB3 LEU 73 - QE MET 383 lone 0 39 - 0 - ?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 = 0.58: QD1 LEU 84 + QE MET 383 OK 28 100 - 28 - 2994=3, 3002/3.4=3...(13) QD1 LEU 84 + QE MET 83 OK 26 100 - 26 - 2994=3, 3002/3.3=3...(12) QD1 LEU 87 + QE MET 383 OK 11 100 - 11 - 3117=1, 3133/2937=1, 3115/1635=1 QD1 LEU 87 + QE MET 83 OK 11 100 - 11 - 3117=1, 3133/2937=1, 3115/1635=1 QD1 LEU 65 - QE MET 383 lone 6 95 - 6 - QD1 LEU 65 - QE MET 83 lone 6 95 - 6 - ?HB3 LEU 73 - QE MET 383 lone 5 95 - 5 - ?HB3 LEU 73 - QE MET 83 lone 5 95 - 5 - QD2 LEU 45 - QE MET 383 lone 4 97 - 4 - QD2 LEU 45 - QE MET 83 lone 3 97 - 4 - QD2 LEU 89 - QE MET 383 lone 2 100 - 2 - QD2 LEU 89 - QE MET 83 lone 2 100 - 2 - 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 - 66 - 2.9/8124=9, 2944/3.4=9...(20) HD3 ARG 44 - QE MET 383 OK 14 98 - 14 - 1820/4.2=3, 1.8/1641=2...(5) HD3 ARG 44 - QE MET 83 OK 13 98 - 13 - 1820/4.1=3, 1.8/1641=2...(5) HB2 PRO 97 - QE MET 383 lone 6 89 - 6 - HB2 PRO 97 - QE MET 83 lone 5 89 - 6 - HB2 CYS 69 - QE MET 383 lone 5 100 - 5 - HB2 CYS 69 - QE MET 83 lone 5 100 - 5 - 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 = 0.20: HB VAL 77 - QE MET 383 OK 11 99 - 11 - 2775=3, 4.5/1647=2...(4) HB VAL 77 - QE MET 83 OK 10 99 - 11 - 2775=3, 4.5/1647=2...(4) HB2 LEU 68 - QE MET 383 lone 4 81 - 5 - 1.8/1645=2 HB2 LEU 68 - QE MET 83 lone 4 81 - 5 - 1.8/1645=2 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 - HG3 PRO 58 - QE MET 83 lone 1 96 - 1 - HG2 PRO 98 - QE MET 383 lone 1 100 - 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 = 0.65: HA LYS 80 + QE MET 383 OK 25 98 - 26 - 4.1/8123=6, 3.6/1649=6...(8) HA LYS 80 + QE MET 83 OK 24 98 - 24 - 4.1/8123=6, 3.6/1649=5...(8) HA LEU 84 + QE MET 383 OK 22 87 - 26 - 3.0/1647=6, 4.0/1636=5...(9) HA LEU 84 + QE MET 83 OK 21 87 - 24 - 3.0/1647=5, 4.0/1636=4...(9) HA LEU 62 - QE MET 383 lone 6 100 - 6 - 4.0/1635=1 HA LEU 62 - QE MET 83 lone 6 100 - 6 - 4.0/1635=1 HA LEU 45 - QE MET 383 lone 3 87 - 4 - HA LEU 45 - QE MET 83 lone 3 87 - 4 - HA GLU 113 - QE MET 383 lone 2 89 - 3 - HA GLU 113 - QE MET 83 lone 2 89 - 3 - HA ARG 66 - QE MET 383 lone 2 85 - 2 - HA ARG 66 - QE MET 83 lone 2 85 - 2 - HD3 PRO 112 - QE MET 383 lone 2 71 - 2 - HD3 PRO 112 - QE MET 83 lone 1 71 - 2 - HA VAL 104 - QE MET 383 lone 1 90 - 1 - HA VAL 104 - QE MET 83 lone 1 90 - 1 - HA3 GLY 94 - QE MET 383 lone 1 99 - 1 - HA3 GLY 94 - QE MET 83 lone 1 99 - 1 - HA LEU 93 - QE MET 383 lone 1 60 - 1 - HA LEU 93 - QE MET 83 lone 1 60 - 1 - HA2 GLY 94 - QE MET 383 lone 0 73 - 0 - HA2 GLY 94 - QE MET 83 lone 0 73 - 0 - 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 72 100 - 72 - 3.0/1648=10, 3.0/8124=10...(24) HA MET 83 + QE MET 83 OK 60 100 - 60 - 5.4=29, 2971/3.3=10...(11) HD2 PRO 109 + QE MET 383 OK 20 100 - 20 - 3669=2, 692/3.4=2...(9) HD2 PRO 109 + QE MET 83 OK 20 100 - 20 - 3669=2, 692/3.3=2...(9) Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 4 out of 12 assignments used, quality = 0.61: HA LEU 73 + QE MET 383 OK 30 60 - 50 - 4.1/2937=12, 4.3/8122=12...(13) HA LEU 73 + QE MET 83 OK 30 60 - 50 - 4.1/2937=12, 4.3/8122=11...(13) QD ARG 124 + QE MET 383 OK 11 92 - 12 - 4.3/1643=7 QD ARG 124 + QE MET 83 OK 11 92 - 12 - 4.3/1643=7 HD2 ARG 44 - QE MET 383 poor 9 76 - 12 - 1.8/8125=3, 3.6/1635=2...(4) HD2 ARG 44 - QE MET 83 poor 9 76 - 12 - 1.8/8125=3, 3.6/1635=2...(4) HD2 ARG 70 - QE MET 383 lone 7 78 - 9 - 3.0/1645=2 HD2 ARG 70 - QE MET 83 lone 7 78 - 9 - 3.0/1645=2 HD3 PRO 75 - QE MET 383 lone 6 63 - 9 - 3.6/1643=5, 4.8/996=1 HD3 PRO 75 - QE MET 83 lone 5 63 - 9 - 3.6/1643=5, 4.8/996=1 QD ARG 74 - QE MET 383 lone 3 97 - 3 - 5.2/996=1 QD ARG 74 - QE MET 83 lone 3 97 - 3 - 5.2/996=1 Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 3.91 A): 2 out of 8 assignments used, quality = 0.46: HD2 ARG 78 + QE MET 383 OK 27 92 - 30 - 3.9/1645=8, 2804=3...(9) HD2 ARG 78 + QE MET 83 OK 26 92 - 29 - 3.9/1645=7, 2804=3...(9) HD3 ARG 66 - QE MET 383 lone 3 97 - 3 - HD3 ARG 66 - QE MET 83 lone 3 97 - 3 - HB3 PHE 92 - QE MET 383 lone 2 100 - 2 - HB3 PHE 47 - QE MET 383 lone 2 95 - 2 - HB3 PHE 47 - QE MET 83 lone 2 95 - 2 - 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 = 0.00: HA ARG 124 - QE MET 383 lone 9 97 - 9 - 3.6/1648=3, 4.3/1641=1, 1238=1 HA ARG 124 - QE MET 83 lone 9 97 - 9 - 3.6/1648=3, 4.3/1641=1, 1238=1 HA PRO 75 - QE MET 383 lone 5 99 - 5 - HA PRO 75 - QE MET 83 lone 5 99 - 5 - HA GLN 107 - QE MET 383 lone 1 63 - 2 - HA GLN 107 - QE MET 83 lone 1 63 - 2 - HA ARG 123 - QE MET 383 lone 0 60 - 1 - HA ARG 123 - QE MET 83 lone 0 60 - 1 - Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 8 out of 16 assignments used, quality = 0.73: HA SER 79 + QE MET 383 OK 17 100 - 17 - 3.6/1650=12, 3.0/1034=3 HA SER 79 + QE MET 83 OK 17 100 - 17 - 3.6/1650=11, 3.0/1034=3 HA VAL 77 + QE MET 383 OK 17 76 - 22 - 3.0/1638=12, 3.6/1647=6...(4) HA VAL 77 + QE MET 83 OK 16 76 - 21 - 3.0/1638=12, 3.6/1647=6...(4) HB2 SER 79 + QE MET 383 OK 16 100 - 16 - 4.1/1650=11, 3.6/1034=3 HB2 SER 79 + QE MET 83 OK 15 100 - 15 - 4.1/1650=10, 3.6/1034=3 HA PRO 109 + QE MET 383 OK 11 93 - 12 - 3.6/1640=4, 2.3/3690=2 HA PRO 109 + QE MET 83 OK 11 93 - 12 - 3.6/1640=4, 2.3/3690=2 HA GLU 41 - QE MET 383 lone 6 87 - 7 - 4.0/1638=2, 3.0/8128=2 HA GLU 41 - QE MET 83 lone 6 87 - 7 - 4.0/1638=2, 3.0/8128=2 HA PHE 47 - QE MET 383 lone 3 85 - 3 - 3.0/8126=2 HA PHE 47 - QE MET 83 lone 3 85 - 3 - 3.0/8126=2 HA PRO 126 - QE MET 383 lone 1 97 - 1 - HA PRO 126 - QE MET 83 lone 1 97 - 1 - HA3 GLY 57 - QE MET 383 lone 1 71 - 1 - HA3 GLY 57 - QE MET 83 lone 1 71 - 1 - Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 0 out of 16 assignments used, low quality = 0.43: HB3 ARG 78 - QE MET 383 OK 25 100 - 25 - 3.9/1642=5, 2946/3.4=3...(10) HB3 ARG 78 - QE MET 83 OK 24 100 - 24 - 3.9/1642=5, 2946/3.3=3...(10) 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 6 100 - 6 - HB3 LEU 68 - QE MET 383 lone 6 89 - 6 - 1.8/1638=3 HB3 LEU 68 - QE MET 83 lone 5 89 - 6 - 1.8/1638=3 QB ALA 117 - QE MET 383 lone 2 97 - 2 - QB ALA 117 - QE MET 83 lone 2 97 - 2 - HB2 LEU 96 - QE MET 383 lone 1 96 - 1 - HB2 LEU 96 - QE MET 83 lone 1 96 - 1 - QB ALA 63 - QE MET 383 lone 1 89 - 1 - QB ALA 63 - QE MET 83 lone 1 89 - 1 - ?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 = 0.88: H GLU 85 + QE MET 383 OK 45 99 - 45 - 4.6/1647=8, 4.9/1636=8...(9) H GLU 85 + QE MET 83 OK 42 99 - 43 - 4.9/1636=8, 4.6/1647=7...(8) H GLN 82 + QE MET 383 OK 40 92 - 44 - 4.5/1649=12, 4.6/1648=11...(7) H GLN 82 + QE MET 83 OK 36 92 - 39 - 4.5/1649=11, 4.6/1648=10...(6) H ALA 42 - QE MET 383 lone 6 97 - 6 - 3.6/1644=1, 4.6/8128=1 H ALA 42 - QE MET 83 lone 6 97 - 6 - 3.6/1644=1, 4.6/8128=1 H ALA 43 - QE MET 383 lone 5 99 - 5 - H ALA 43 - QE MET 83 lone 5 99 - 5 - HE21 GLN 71 - QE MET 383 lone 4 100 - 4 - HE21 GLN 71 - QE MET 83 lone 4 100 - 4 - Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 4 out of 10 assignments used, quality = 0.91: H LEU 84 + QE MET 383 OK 58 100 - 58 - 3.6/1640=10, 4.6/1648=7...(15) H LEU 84 + QE MET 83 OK 51 100 - 51 - 3.6/1640=8, 2985/4.1=6...(12) H ARG 78 + QE MET 383 OK 35 87 - 41 - 4.1/1645=6, 4.5/1638=6...(15) H ARG 78 + QE MET 83 OK 34 87 - 39 - 4.1/1645=6, 4.5/1638=6...(15) H ARG 108 - QE MET 383 poor 7 63 - 11 - 4.8/1640=2, 4.2/1645=2 H ARG 108 - QE MET 83 poor 7 63 - 11 - 4.8/1640=2, 4.2/1645=2 H CYS 49 - QE MET 383 lone 4 89 - 4 - H CYS 49 - QE MET 83 lone 4 89 - 4 - H GLY 106 - QE MET 383 lone 2 78 - 2 - H GLY 106 - QE MET 83 lone 1 78 - 2 - Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A): 4 out of 4 assignments used, quality = 0.90: H MET 83 + QE MET 383 OK 65 93 - 69 - 3.0/1640=13, 1068/3.4=12...(19) H MET 83 + QE MET 83 OK 58 93 - 62 - 6.1=24, 3.0/1640=11...(11) H GLU 125 + QE MET 383 OK 18 99 - 18 - 3.6/1643=8, 2981/3.4=2...(6) H GLU 125 + QE MET 83 OK 18 99 - 18 - 3.6/1643=7, 2981/3.3=2...(6) Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.67: H GLU 81 + QE MET 383 OK 43 100 - 44 - 4.7/1650=11, 350/6.2=9...(10) H GLU 81 + QE MET 83 OK 41 100 - 41 - 4.7/1650=11, 350/6.1=8...(10) Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 2 out of 2 assignments used, quality = 0.64: H LYS 80 + QE MET 383 OK 40 81 - 50 - 4.7/1649=14, 5.1/8123=13...(9) H LYS 80 + QE MET 83 OK 39 81 - 49 - 4.7/1649=13, 5.1/8123=13...(9) Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 2 out of 6 assignments used, quality = 0.79: HD1 TRP 72 + QB ALA 43 OK 56 98 - 57 - 223=15, 4.6/1632=10...(12) HD1 TRP 72 + QB ALA 343 OK 54 98 - 55 - 223=16, 4.6/1632=10...(11) H LEU 86 - QB ALA 43 lone 10 100 - 10 - 4.6/1653=2, 3.9/1628=2...(4) HZ PHE 47 - QB ALA 43 lone 9 99 - 9 - 1842/4.9=2, 2.2/1652=2...(4) H LEU 86 - QB ALA 343 lone 8 100 - 8 - 4.6/1653=2, 3.9/1628=2...(4) HZ PHE 47 - QB ALA 343 lone 6 99 - 6 - 647/3.7=2, 2.2/1652=1 Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 4 out of 10 assignments used, quality = 0.82: H TRP 72 + QB ALA 43 OK 42 98 - 43 - 3.0/1632=17, 4.1/1630=8...(11) H TRP 72 + QB ALA 343 OK 41 98 - 42 - 3.0/1632=17, 4.1/1630=8...(10) HZ2 TRP 72 + QB ALA 43 OK 30 97 - 30 - 5.0/1651=6, 2.8/258=4...(8) HZ2 TRP 72 + QB ALA 343 OK 27 97 - 28 - 5.0/1651=6, 2.8/258=4...(7) QE PHE 47 - QB ALA 43 lone 9 93 - 10 - 2.2/1651=2, 1843/4.9=2 QE PHE 47 - QB ALA 343 lone 6 93 - 7 - 2.2/1651=1, 4.4/1630=1 H ILE 100 - QB ALA 43 lone 2 99 - 2 - H ILE 100 - QB ALA 343 lone 2 99 - 2 - H ARG 103 - QB ALA 43 lone 2 100 - 2 - H ARG 103 - QB ALA 343 lone 2 100 - 2 - Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.49 A): 2 out of 4 assignments used, quality = 0.47: H ARG 46 + QB ALA 43 OK 29 65 - 44 - 127/3.6=8, 1576/2.1=8...(15) H ARG 46 + QB ALA 343 OK 26 65 - 40 - 127/3.7=8, 1576/2.1=8...(13) H LEU 87 - QB ALA 43 lone 8 100 - 8 - 4.6/1651=2, ~129=1 H LEU 87 - QB ALA 343 lone 8 100 - 8 - 4.6/1651=2, ~129=1 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 - 100 - 2.9=100 H ALA 42 - QB ALA 43 OK 30 97 - 31 - 700/4.6=8, 580/2.1=5...(11) H ALA 43 - QB ALA 343 OK 21 99 - 22 - 697=6, 121/3.7=3...(8) H ALA 42 - QB ALA 343 OK 11 97 - 11 - 579/3.7=2, 580/2.1=2...(5) H GLU 85 - QB ALA 43 lone 5 99 - 5 - 3.4/1628=1 H GLU 85 - QB ALA 343 lone 4 99 - 4 - 3.4/1628=1 H GLN 82 - QB ALA 43 lone 3 92 - 3 - 1055/4.9=1 HE21 GLN 71 - QB ALA 43 lone 3 100 - 3 - HE21 GLN 71 - QB ALA 343 lone 2 100 - 2 - H GLN 82 - QB ALA 343 lone 2 92 - 2 - Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.95: H ARG 44 + QB ALA 43 OK 95 97 - 97 - 3.6=96, 121/2.9=13...(10) H ARG 44 - QB ALA 343 OK 31 97 - 32 - 722=7, 121/2.9=6...(12) H GLU 53 - QB ALA 43 OK 10 95 - 11 - 121/2.9=2, 4.6/792=1 H GLU 54 - QB ALA 43 OK 10 100 - 10 - 716=3, 121/2.9=2...(4) H GLU 53 - QB ALA 343 lone 9 95 - 10 - 121/2.9=2, 4.6/792=1 H GLU 54 - QB ALA 343 lone 8 100 - 8 - 716=2, 121/2.9=2 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 416 OK 48 100 - 48 - 856=11, 1.7/850=9...(15) HE22 GLN 59 + QB ALA 116 OK 44 100 - 44 - 856=10, 1.7/850=8...(15) QD PHE 92 + QB ALA 416 OK 42 100 - 42 - 2.2/1657=10, 3.8/176=5...(12) QD PHE 92 + QB ALA 116 OK 41 100 - 41 - 2.2/1657=10, 3.8/176=5...(11) HZ PHE 92 + QB ALA 416 OK 29 76 - 38 - 2.2/1657=10, 176=8...(10) HZ PHE 92 + QB ALA 116 OK 27 76 - 36 - 2.2/1657=10, 176=8...(9) H LEU 96 - QB ALA 416 OK 11 83 - 14 - 4.6/8140=6, 1687/4.7=1 H LEU 96 - QB ALA 116 OK 11 83 - 14 - 4.6/8140=6, 1687/4.6=1 HE22 GLN 107 - QB ALA 416 lone 3 92 - 3 - H PHE 50 - QB ALA 416 lone 3 83 - 3 - 4.5/1657=1 HE22 GLN 107 - QB ALA 116 lone 3 92 - 3 - H PHE 50 - QB ALA 116 lone 2 83 - 3 - Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 2 out of 6 assignments used, quality = 0.68: QE PHE 92 + QB ALA 416 OK 45 78 - 57 - 2.2/176=10, 162=9...(17) QE PHE 92 + QB ALA 116 OK 43 78 - 55 - 2.2/176=10, 162=9...(15) QD PHE 50 - QB ALA 416 lone 8 100 - 8 - 3893/2.1=2, 8307/1619=1, ~77=1 QD PHE 50 - QB ALA 116 lone 7 100 - 7 - 3893/2.1=1, 8307/1619=1 HD2 HIS 51 - QB ALA 416 lone 5 97 - 5 - 67/4.9=1 HD2 HIS 51 - QB ALA 116 lone 4 97 - 4 - 67/5.0=1 Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 6 out of 14 assignments used, quality = 0.89: HE21 GLN 59 + QB ALA 416 OK 56 99 - 57 - 850=13, 1.7/856=11...(16) HE21 GLN 59 + QB ALA 116 OK 52 99 - 53 - 850=12, 1.7/856=10...(16) HE21 GLN 101 + QB ALA 416 OK 18 100 - 18 - 3.5/8138=6, 1199/4.7=3...(6) HE21 GLN 101 + QB ALA 116 OK 17 100 - 18 - 3.5/8138=5, 1199/4.6=3...(6) H GLY 57 + QB ALA 416 OK 12 97 - 12 - 4.8/1623=4, 3.0/1624=2 H GLY 57 + QB ALA 116 OK 11 97 - 12 - 4.8/1623=4, 3.0/1624=2 H ALA 95 - QB ALA 416 lone 5 96 - 5 - 4.6/1656=1 H ALA 95 - QB ALA 116 lone 5 96 - 5 - 4.6/1656=1 HE21 GLN 64 - QB ALA 416 lone 2 68 - 3 - HE21 GLN 64 - QB ALA 116 lone 2 68 - 3 - H LEU 122 - QB ALA 416 lone 1 85 - 1 - H LEU 122 - QB ALA 116 lone 1 85 - 1 - H PHE 47 - QB ALA 416 lone 1 73 - 1 - H PHE 47 - QB ALA 116 lone 1 73 - 1 - Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 2 out of 10 assignments used, quality = 0.83: H ALA 117 + QB ALA 116 OK 74 95 - 78 - 3.6=68, 1695/4.6=9...(8) H ALA 117 + QB ALA 416 OK 36 95 - 38 - 1294=13, 631/2.9=5...(11) H ALA 61 - QB ALA 416 poor 9 90 - 10 - 4.6/1661=3, 3.6/1624=1 H ALA 61 - QB ALA 116 poor 9 90 - 10 - 4.6/1661=3, 3.6/1624=1 H GLU 90 - QB ALA 416 poor 8 68 - 12 - 4.3/8139=3, 631/2.9=2...(5) H GLU 90 - QB ALA 116 poor 8 68 - 11 - 4.3/8139=2, 631/2.9=2...(5) H GLY 94 - QB ALA 416 lone 6 100 - 6 - H GLY 94 - QB ALA 116 lone 6 100 - 6 - 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): 0 out of 4 assignments used, low quality = 0.28: H VAL 119 - QB ALA 416 OK 16 100 - 16 - 584/2.1=6, 584/5.0=2...(4) H VAL 119 - QB ALA 116 OK 14 100 - 14 - 584/2.1=5, 3.9/1621=1 H GLN 91 - QB ALA 416 lone 3 96 - 4 - 4.6/1659=1 H GLN 91 - QB ALA 116 lone 3 96 - 3 - 4.6/1659=1 Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 4 out of 8 assignments used, quality = 0.79: H LEU 62 + QB ALA 416 OK 47 100 - 47 - 4.4/1619=16, 4.4/1618=10...(12) H LEU 62 + QB ALA 116 OK 46 100 - 46 - 4.4/1619=16, 4.4/1618=10...(12) H LEU 93 + QB ALA 416 OK 14 85 - 16 - 4.6/1656=5, 4.6/1659=1 H LEU 93 + QB ALA 116 OK 13 85 - 16 - 4.6/1656=5, 3357/8140=1 H GLN 64 - QB ALA 416 lone 8 93 - 8 - 392/4.9=1, 180/3.6=1 H GLN 64 - QB ALA 116 lone 8 93 - 8 - 392/5.0=1, 180/3.6=1 H LEU 45 - QB ALA 416 lone 7 100 - 7 - 691/8141=2 H LEU 45 - QB ALA 116 lone 7 100 - 7 - 691/8141=2 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...(6) H ALA 116 + QB ALA 416 OK 34 100 - 34 - 981=8, 631/3.6=3...(12) H GLN 59 - QB ALA 416 OK 31 92 - 34 - 840=5, 3.6/1625=5...(12) H GLN 59 - QB ALA 116 OK 30 92 - 33 - 3.6/1625=4, 840=4...(11) H LEU 89 - QB ALA 416 OK 13 100 - 13 - 4.0/8139=2, 533/3.6=2...(4) H LEU 89 - QB ALA 116 OK 13 100 - 13 - 4.0/8139=2, 533/3.6=2, 3.0/519=1 H LEU 68 - QB ALA 416 lone 7 99 - 7 - 981=1 H LEU 68 - QB ALA 116 lone 7 99 - 7 - 981=1 H GLN 101 - QB ALA 416 lone 6 99 - 6 - 4.9/8138=1 H GLN 101 - QB ALA 116 lone 6 99 - 6 - 4.9/8138=1 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 = 0.83: H GLU 113 + QB ALA 116 OK 51 100 - 51 - 1271=12, 634/2.9=10...(16) H GLU 113 + QB ALA 416 OK 51 100 - 51 - 1271=12, 634/2.9=10...(16) H GLY 110 + QB ALA 116 OK 15 96 - 16 - 1692/4.6=4, 634/2.9=4 H GLY 110 + QB ALA 416 OK 15 96 - 15 - 634/2.9=4, 1692/4.7=4 H VAL 88 - QB ALA 416 poor 7 60 - 12 - 4.7/1662=2, 367/3.6=2...(5) H VAL 88 - QB ALA 116 poor 7 60 - 12 - 367/3.6=2, 4.7/1662=2...(5) Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 2 out of 2 assignments used, quality = 0.57: QE TYR 52 + QB ALA 61 OK 36 76 - 48 - 2.2/1665=17, 233=12...(10) QE TYR 52 + QB ALA 361 OK 33 76 - 44 - 2.2/1665=16, 233=11...(8) Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 2 out of 2 assignments used, quality = 0.60: QD TYR 52 + QB ALA 61 OK 37 81 - 46 - 2.2/1664=16, 244=14...(10) QD TYR 52 + QB ALA 361 OK 36 81 - 45 - 2.2/1664=15, 244=13...(10) Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 4 out of 6 assignments used, quality = 0.84: QE PHE 92 + QB ALA 361 OK 44 100 - 44 - 158=11, 187/3.5=8...(10) QE PHE 92 + QB ALA 61 OK 35 100 - 35 - 187/3.7=7, 158=5...(10) QD PHE 50 + QB ALA 361 OK 34 78 - 43 - 2.2/1667=15, 277=9...(8) QD PHE 50 + QB ALA 61 OK 34 78 - 43 - 2.2/1667=15, 277=9...(8) HD2 HIS 51 - QB ALA 61 lone 3 98 - 3 - HD2 HIS 51 - QB ALA 361 lone 3 98 - 3 - Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 0 out of 4 assignments used, low quality = 0.42: QE PHE 50 - QB ALA 61 OK 24 68 - 35 - 266=10, 2258/2.1=9...(7) QE PHE 50 - QB ALA 361 OK 24 68 - 35 - 266=10, 2258/2.1=9...(7) H TRP 72 - QB ALA 61 lone 4 63 - 6 - 1705/2112=1, 1705/2112=1 H TRP 72 - QB ALA 361 lone 4 63 - 6 - 1705/2112=1, 1705/2112=1 Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 14 assignments used, low quality = 0.37: H GLU 67 - QB ALA 361 OK 11 93 - 12 - 2259/2.1=2, 952=2, 3.3/1607=1 H GLU 67 - QB ALA 61 OK 11 93 - 12 - 2259/2.1=2, 952=2, 3.3/1607=1 QE PHE 47 - QB ALA 61 OK 11 100 - 11 - 313=3, 92/2.1=2 QE PHE 47 - QB ALA 361 OK 10 100 - 11 - 313=3, 92/2.1=2 H ILE 100 - QB ALA 361 lone 8 96 - 9 - 4.6/8143=3 H ILE 100 - QB ALA 61 lone 8 96 - 9 - 4.6/8143=3 H ARG 103 - QB ALA 61 lone 7 89 - 7 - 4.7/8147=3, 3.6/1601=2 H ARG 103 - QB ALA 361 lone 7 89 - 7 - 4.7/8147=3, 3.6/1601=2 HZ2 TRP 72 - QB ALA 361 lone 4 98 - 4 - ~2259=1 HZ2 TRP 72 - QB ALA 61 lone 4 98 - 4 - ~2259=1 HH2 TRP 72 - QB ALA 361 lone 2 73 - 3 - 2259/2.1=1 HH2 TRP 72 - QB ALA 61 lone 2 73 - 3 - 2259/2.1=1 H TRP 72 - QB ALA 61 lone 2 63 - 3 - H TRP 72 - QB ALA 361 lone 2 63 - 3 - Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 2 out of 10 assignments used, quality = 0.92: H ALA 61 + QB ALA 61 OK 89 89 - 100 - 2.9=100 H ALA 61 + QB ALA 361 OK 32 89 - 36 - 892=9, 177/3.5=5...(12) H ARG 123 - QB ALA 361 lone 5 100 - 4 - H ARG 123 - QB ALA 61 lone 4 100 - 4 - H GLU 114 - QB ALA 361 lone 3 76 - 4 - H GLU 114 - QB ALA 61 lone 3 76 - 4 - H VAL 77 - QB ALA 361 lone 2 71 - 3 - H VAL 77 - QB ALA 61 lone 2 71 - 3 - H LEU 118 - QB ALA 61 lone 1 65 - 1 - H LEU 118 - QB ALA 361 lone 1 65 - 1 - Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 4 out of 8 assignments used, quality = 0.91: H LEU 62 + QB ALA 61 OK 78 100 - 79 - 3.7=68, 177/2.9=10...(9) H LEU 62 + QB ALA 361 OK 43 100 - 43 - 882=10, 177/2.9=8...(11) H LEU 93 + QB ALA 361 OK 16 98 - 17 - 4.6/1166=3, 4.6/144=3...(5) H LEU 93 + QB ALA 61 OK 15 98 - 16 - 173/2.9=2, 4.6/1166=2...(5) H GLN 64 - QB ALA 361 lone 9 100 - 9 - 173/2.9=3, 2255/2.1=2 H LEU 45 - QB ALA 361 lone 9 93 - 10 - 4.8/1597=1, 3.6/1602=1, 684=1 H LEU 45 - QB ALA 61 lone 9 93 - 9 - 4.8/1597=1, 3.6/1602=1, 684=1 H GLN 64 - QB ALA 61 lone 8 100 - 8 - 173/2.9=2, 2255/2.1=2 Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.04 A): 4 out of 8 assignments used, quality = 0.72: H GLU 60 + QB ALA 361 OK 40 95 - 42 - 172/2.9=12, 175/3.5=9...(10) H GLU 60 + QB ALA 61 OK 39 95 - 41 - 172/2.9=15, 175/3.7=8...(8) H GLN 105 + QB ALA 361 OK 13 93 - 14 - 174/2.9=3, 175/3.5=2...(5) H GLN 105 + QB ALA 61 OK 12 93 - 13 - 174/2.9=2, 175/3.7=2...(5) H CYS 69 - QB ALA 361 lone 9 100 - 8 - 174/2.9=1, 175/3.5=1, 2256/2.1=1 H CYS 69 - QB ALA 61 lone 8 100 - 8 - 175/3.7=1, 174/2.9=1, 2256/2.1=1 H GLY 39 - QB ALA 361 lone 5 95 - 5 - 174/2.9=1 H GLY 39 - QB ALA 61 lone 4 95 - 4 - 174/2.9=1 Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 4 out of 8 assignments used, quality = 0.75: H GLN 59 + QB ALA 61 OK 36 83 - 44 - 3.6/1605=13, 162/2.9=10...(10) H GLN 59 + QB ALA 361 OK 35 83 - 42 - 3.6/1605=12, 162/2.9=9...(9) H GLU 53 + QB ALA 61 OK 22 78 - 29 - 4.7/1665=13, 4.0/1602=6...(9) H GLU 53 + QB ALA 361 OK 22 78 - 28 - 4.7/1665=13, 4.0/1602=6...(9) H GLN 101 - QB ALA 61 poor 8 65 - 13 - 4.7/8147=5, 4.5/1668=2 H GLN 101 - QB ALA 361 poor 8 65 - 12 - 4.7/8147=5, 4.5/1668=2 H GLY 127 - QB ALA 61 lone 2 83 - 3 - H GLY 127 - QB ALA 361 lone 2 83 - 3 - Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 6 out of 8 assignments used, quality = 0.94: H LEU 96 + QG2 ILE 400 OK 58 98 - 60 - 4.6/3465=16, 4.6/1609=14...(13) H LEU 96 + QG2 ILE 100 OK 58 98 - 60 - 4.6/3465=16, 4.6/1609=14...(13) QD PHE 92 + QG2 ILE 100 OK 31 99 - 31 - 3487/3.0=5, 153/3465=4...(9) QD PHE 92 + QG2 ILE 400 OK 30 99 - 31 - 3487/3.2=4, 153/3465=4...(9) HE22 GLN 59 + QG2 ILE 400 OK 13 96 - 14 - 1.7/851=3, 3487/3.2=2, 468/4.1=1 HE22 GLN 59 + QG2 ILE 100 OK 13 96 - 14 - 1.7/851=3, 3487/3.0=2, 468/4.3=1 HE22 GLN 107 - QG2 ILE 100 lone 6 68 - 8 - 1.7/1240=1 HE22 GLN 107 - QG2 ILE 400 lone 5 68 - 8 - 1.7/1240=1 Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 2 out of 14 assignments used, quality = 0.97: H ILE 100 + QG2 ILE 100 OK 92 96 - 96 - 4.0=88, 3.0/1617=17...(17) H ILE 100 + QG2 ILE 400 OK 70 96 - 73 - 3.0/1617=11, 3495/2.1=9...(26) H ARG 103 - QG2 ILE 400 OK 31 89 - 35 - 4.6/1676=3, 3496/3.2=3...(15) H ARG 103 - QG2 ILE 100 OK 30 89 - 34 - 4.6/1676=3, 3496/3.2=3...(15) QE PHE 47 - QG2 ILE 400 OK 18 100 - 18 - 316/1610=2, ~307=2...(7) QE PHE 47 - QG2 ILE 100 OK 18 100 - 18 - 316/1610=2, ~307=2...(7) H GLU 67 - QG2 ILE 400 OK 17 93 - 18 - 953/3.2=2, 3.9/2426=2...(7) H GLU 67 - QG2 ILE 100 OK 17 93 - 18 - 953/3.2=2, 3.9/2426=2...(8) HZ2 TRP 72 - QG2 ILE 400 OK 15 98 - 15 - 193=2, 193/3.2=1...(4) HZ2 TRP 72 - QG2 ILE 100 OK 15 98 - 15 - 193=2, 193/3.0=1...(4) HH2 TRP 72 - QG2 ILE 100 lone 7 73 - 9 - 2.5/193=2 HH2 TRP 72 - QG2 ILE 400 lone 7 73 - 9 - 2.5/193=2 H TRP 72 - QG2 ILE 400 lone 5 63 - 8 - 4.7/1676=1 H TRP 72 - QG2 ILE 100 lone 5 63 - 8 - 4.7/1676=1 Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 4.99 A): 8 out of 14 assignments used, quality = 0.89: HE21 GLN 101 + QG2 ILE 400 OK 44 89 - 50 - 481/4.1=6, 1200=5...(15) HE21 GLN 101 + QG2 ILE 100 OK 41 89 - 47 - 481/4.3=6, 1200=5...(14) H LEU 122 + QG2 ILE 400 OK 21 99 - 21 - 1327/3.2=3, ~3484=3...(6) H LEU 122 + QG2 ILE 100 OK 21 99 - 21 - 1327/3.2=3, ~3484=3...(6) H ALA 95 + QG2 ILE 100 OK 14 73 - 19 - 4.6/1673=7, 1112/3465=3 H ALA 95 + QG2 ILE 400 OK 14 73 - 19 - 4.6/1673=7, 1112/3465=3 HE21 GLN 59 + QG2 ILE 400 OK 13 83 - 16 - 851=4, 1.7/1673=3...(5) HE21 GLN 59 + QG2 ILE 100 OK 13 83 - 16 - 851=3, 1.7/1673=3...(5) H PHE 47 - QG2 ILE 400 lone 5 96 - 6 - ~1974=2 H PHE 47 - QG2 ILE 100 lone 5 96 - 6 - ~1974=2 HE21 GLN 64 - QG2 ILE 400 lone 5 93 - 5 - HE21 GLN 64 - QG2 ILE 100 lone 5 93 - 5 - H GLY 57 - QG2 ILE 100 lone 4 78 - 6 - H GLY 57 - QG2 ILE 400 lone 4 78 - 5 - Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 6 out of 14 assignments used, quality = 0.81: H VAL 104 + QG2 ILE 400 OK 41 99 - 42 - 737/3.2=8, 486/4.0=4...(16) H VAL 104 + QG2 ILE 100 OK 40 99 - 41 - 737/3.2=9, 486/4.0=4...(15) H LEU 73 + QG2 ILE 400 OK 15 87 - 17 - 4.0/1609=3, 3.0/1614=3...(8) H LEU 73 + QG2 ILE 100 OK 15 87 - 17 - 4.0/1609=3, 3.0/1614=3...(8) H GLU 41 + QG2 ILE 400 OK 13 97 - 13 - 737/3.2=2, 5.1/1613=2...(6) H GLU 41 + QG2 ILE 100 OK 13 97 - 13 - 737/3.2=2, 5.1/1613=2...(6) H GLY 121 - QG2 ILE 400 lone 10 99 - 10 - 4.6/1675=2, 1322=2 H GLY 121 - QG2 ILE 100 lone 10 99 - 10 - 4.6/1675=2, 1322=2 H ALA 115 - QG2 ILE 100 poor 9 65 - 14 - 2.9/1681=2, 4.6/1677=1...(6) H ALA 115 - QG2 ILE 400 poor 9 65 - 14 - 2.9/1681=2, 4.6/1677=1...(6) H ARG 70 - QG2 ILE 400 lone 7 96 - 7 - 992/1610=2 H ARG 70 - QG2 ILE 100 lone 7 96 - 7 - 992/1610=2 H ARG 124 - QG2 ILE 400 lone 5 63 - 8 - 4.0/4039=2, 1340/3.2=1 H ARG 124 - QG2 ILE 100 lone 5 63 - 8 - 4.0/4039=2, 1340/3.0=1 Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 3 out of 12 assignments used, quality = 0.96: H GLN 101 + QG2 ILE 100 OK 84 95 - 89 - 4.3=73, 3.6/1617=15...(18) H GLN 101 + QG2 ILE 400 OK 58 95 - 62 - 3.6/1617=10, 3494/2.1=8...(22) H LEU 89 + QG2 ILE 400 OK 34 100 - 34 - 4.1/1610=10, 3494/2.1=4...(11) H LEU 89 - QG2 ILE 100 OK 33 100 - 33 - 4.1/1610=10, 3494/2.1=4...(11) H ALA 116 - QG2 ILE 400 OK 16 100 - 16 - 3494/2.1=1, 3.7/1681=1...(4) H ALA 116 - QG2 ILE 100 OK 16 100 - 16 - 3494/2.1=1, 3.7/1681=1 H LEU 68 - QG2 ILE 400 lone 10 100 - 10 - 3493/3.2=1, 3494/2.1=1 H LEU 68 - QG2 ILE 100 lone 10 100 - 10 - 3493/3.2=1, 3494/2.1=1 H GLN 59 - QG2 ILE 400 lone 8 83 - 10 - H GLN 59 - QG2 ILE 100 lone 8 83 - 10 - H GLY 127 - QG2 ILE 400 lone 5 83 - 5 - H GLY 127 - QG2 ILE 100 lone 4 83 - 5 - Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 4 out of 8 assignments used, quality = 0.94: QD2 LEU 62 + QB ALA 415 OK 64 100 - 64 - ~1288=8, 1618/4.7=8...(22) QD2 LEU 62 + QB ALA 115 OK 63 100 - 63 - ~1288=8, 1618/4.6=8...(21) QD1 LEU 73 + QB ALA 415 OK 35 100 - 35 - 3.1/1679=6, 1618/4.7=5...(11) QD1 LEU 73 + QB ALA 115 OK 33 100 - 33 - 3.1/1679=6, 1618/4.6=5...(10) HB3 ARG 44 - QB ALA 415 lone 5 97 - 5 - HB3 ARG 44 - QB ALA 115 lone 5 97 - 5 - ?HB3 LEU 73 - QB ALA 415 lone 1 40 - 2 - ?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 = 0.56: QD1 LEU 96 + QB ALA 115 OK 24 81 - 30 - 8140/4.6=7, 3320=6...(9) QD1 LEU 96 + QB ALA 415 OK 24 81 - 30 - 8140/4.7=7, 3320=6...(9) ?HB3 LEU 73 + QB ALA 415 OK 13 73 - 18 - 8140/4.7=7, 978/3.6=2...(4) ?HB3 LEU 73 + QB ALA 115 OK 12 73 - 16 - 8140/4.6=6, 978/3.7=2 Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 0 out of 12 assignments used, low quality = 0.23: QD1 LEU 65 - QB ALA 415 OK 13 97 - 13 - 1287/2.9=3, 8287/2.1=1 QD1 LEU 65 - QB ALA 115 OK 12 97 - 12 - 1287/2.9=3, 8287/2.1=1 ?HB3 LEU 73 - QB ALA 415 lone 8 97 - 8 - 1287/2.9=3 ?HB3 LEU 73 - QB ALA 115 lone 8 97 - 8 - 1287/2.9=3 QD2 LEU 89 - QB ALA 415 poor 8 65 - 12 - 1287/2.9=2, 979/3.6=1 QD2 LEU 89 - QB ALA 115 poor 7 65 - 11 - 1287/2.9=2, 979/3.7=1 HG LEU 73 - QB ALA 415 poor 7 65 - 11 - 3.0/1679=3, 2.1/1678=2 HG LEU 73 - QB ALA 115 poor 7 65 - 10 - 3.0/1679=2, 2.1/1678=2 QD1 LEU 84 - QB ALA 415 lone 5 71 - 7 - 1287/2.9=1, 8318/2.1=1 QD1 LEU 84 - QB ALA 115 lone 5 71 - 6 - 1287/2.9=1, 8318/2.1=1 QD1 LEU 87 - QB ALA 415 lone 2 71 - 3 - QD1 LEU 87 - QB ALA 115 lone 2 71 - 3 - Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 4 out of 24 assignments used, quality = 0.51: QD2 LEU 118 + QB ALA 415 OK 19 81 - 24 - 3917/2.9=3, 3884/2.1=2...(11) QD2 LEU 118 + QB ALA 115 OK 19 81 - 23 - 3917/2.9=2, 3884/2.1=2...(10) QG1 VAL 88 + QB ALA 415 OK 13 95 - 14 - 3884/2.1=1, 1286/2.9=1...(5) QG1 VAL 88 + QB ALA 115 OK 13 95 - 14 - 3884/2.1=1, 1286/2.9=1...(4) HB3 LEU 96 - QB ALA 415 poor 9 68 - 13 - 3.1/1679=6, 3.8/1687=1 HB3 LEU 96 - QB ALA 115 poor 9 68 - 13 - 3.1/1679=6, 3.8/1687=1 QG2 ILE 100 - QB ALA 115 lone 7 99 - 7 - QG2 ILE 100 - QB ALA 415 lone 7 99 - 7 - QD1 LEU 122 - QB ALA 115 lone 7 71 - 10 - 3996/2.9=4, ~3990=3 QD1 LEU 122 - QB ALA 415 lone 7 71 - 10 - 3996/2.9=4, ~3990=3 QD2 LEU 122 - QB ALA 415 lone 6 68 - 9 - ~3996=3, ~3990=3 QD2 LEU 122 - QB ALA 115 lone 6 68 - 9 - ~3996=3, ~3990=3 QQG VAL 104 - QB ALA 115 lone 5 78 - 6 - QD1 ILE 100 - QB ALA 115 lone 5 93 - 5 - QD1 ILE 100 - QB ALA 415 lone 4 93 - 5 - QQG VAL 104 - QB ALA 415 lone 4 78 - 6 - QG1 VAL 77 - QB ALA 115 lone 4 98 - 4 - QG1 VAL 77 - QB ALA 415 lone 4 98 - 4 - ?HB3 LEU 73 - QB ALA 115 lone 3 100 - 3 - QG2 VAL 77 - QB ALA 115 lone 3 99 - 3 - QG2 VAL 77 - QB ALA 415 lone 3 99 - 3 - ?HB3 LEU 73 - QB ALA 415 lone 3 100 - 3 - QD2 LEU 86 - QB ALA 115 lone 3 100 - 2 - QD2 LEU 86 - QB ALA 415 lone 2 100 - 2 - Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 8 out of 28 assignments used, quality = 0.93: HG3 PRO 109 + QB ALA 415 OK 49 100 - 49 - 2.3/1686=11, 2.3/3686=9...(13) HG3 PRO 109 + QB ALA 115 OK 48 100 - 48 - 2.3/1686=11, 2.3/3686=9...(13) HB2 LEU 62 + QB ALA 415 OK 35 100 - 35 - 3.1/1678=6, ~1288=4...(17) HB2 LEU 62 + QB ALA 115 OK 34 100 - 34 - 3.1/1678=6, ~1288=4...(16) HG LEU 89 + QB ALA 415 OK 14 89 - 16 - 2.1/1680=4, 3187/3.6=2...(5) HG LEU 89 + QB ALA 115 OK 13 89 - 15 - 2.1/1680=4, 3187/3.7=2...(4) HB2 ARG 108 + QB ALA 415 OK 10 92 - 11 - 4.8/1686=7, 4.8/3671=4 HB2 ARG 108 + QB ALA 115 OK 10 92 - 11 - 4.8/1686=7, 4.8/3671=4 QB LEU 84 - QB ALA 415 lone 9 99 - 9 - 2.3/1680=2, ~8318=1, ~1287=1 QB LEU 84 - QB ALA 115 lone 9 99 - 9 - 2.3/1680=2, ~8318=1, ~1287=1 HB2 LEU 45 - QB ALA 415 lone 5 99 - 5 - HB2 LEU 45 - QB ALA 115 lone 5 99 - 5 - HG2 ARG 70 - QB ALA 415 lone 4 100 - 4 - HG2 ARG 70 - QB ALA 115 lone 4 100 - 4 - QE MET 83 - QB ALA 415 lone 3 71 - 4 - QE MET 83 - QB ALA 115 lone 3 71 - 4 - HB2 LEU 86 - QB ALA 415 lone 2 90 - 2 - HB2 LEU 86 - QB ALA 115 lone 2 90 - 2 - QD LYS 80 - QB ALA 415 lone 2 99 - 2 - HG3 ARG 103 - QB ALA 415 lone 2 100 - 2 - HG3 ARG 103 - QB ALA 115 lone 1 100 - 1 - QD LYS 80 - QB ALA 115 lone 1 99 - 1 - HG3 ARG 123 - QB ALA 415 lone 1 100 - 1 - HG3 ARG 123 - QB ALA 115 lone 1 100 - 1 - 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): 10 out of 26 assignments used, quality = 0.94: HB3 PRO 109 + QB ALA 415 OK 35 73 - 48 - 1.8/1684=9, 3.0/1686=9...(14) HB3 PRO 109 + QB ALA 115 OK 35 73 - 48 - 1.8/1684=9, 3.0/1686=9...(14) HB3 PRO 112 + QB ALA 415 OK 29 100 - 29 - 2.3/3742=5, ~3804=4...(10) HB3 PRO 112 + QB ALA 115 OK 28 100 - 28 - 2.3/3742=4, ~3804=4...(10) HG LEU 118 + QB ALA 415 OK 20 73 - 28 - 2.1/1681=4, ~3942=3...(13) HG LEU 118 + QB ALA 115 OK 19 73 - 27 - 2.1/1681=4, ~3942=3...(13) HB3 GLU 113 + QB ALA 415 OK 19 99 - 19 - 4.2/1689=5, 4.0/1692=3...(7) HB3 GLU 113 + QB ALA 115 OK 18 99 - 18 - 4.2/1689=4, 4.0/1692=4...(7) QB ALA 61 + QB ALA 115 OK 17 89 - 19 - 1601=5, 8145/145=2...(6) QB ALA 61 + QB ALA 415 OK 16 89 - 18 - 1601=4, 8145/145=2...(6) HG LEU 122 - QB ALA 415 poor 10 73 - 14 - 3990/2.9=4, ~3996=4...(5) HG LEU 122 - QB ALA 115 poor 10 73 - 13 - 3990/2.9=4, ~3996=4...(5) HB2 LEU 93 - QB ALA 415 lone 7 83 - 9 - 3.0/1684=1 HB2 LEU 93 - QB ALA 115 lone 7 83 - 9 - 3.0/1684=1 HB3 ARG 103 - QB ALA 415 lone 2 99 - 2 - HB3 ARG 103 - QB ALA 115 lone 2 99 - 2 - QB ARG 46 - QB ALA 415 lone 2 93 - 2 - QB ARG 46 - QB ALA 115 lone 2 93 - 2 - HB2 ARG 74 - QB ALA 415 lone 1 97 - 1 - HB2 ARG 74 - QB ALA 115 lone 1 97 - 1 - HB3 GLU 125 - QB ALA 415 lone 1 71 - 1 - HB3 GLU 81 - QB ALA 415 lone 1 60 - 1 - HB3 GLU 125 - QB ALA 115 lone 1 71 - 1 - HB3 GLU 81 - QB ALA 115 lone 1 60 - 1 - HB2 ARG 124 - QB ALA 415 lone 1 95 - 1 - HB2 ARG 124 - QB ALA 115 lone 1 95 - 1 - Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 4 out of 32 assignments used, quality = 0.78: HB2 PRO 109 + QB ALA 415 OK 47 100 - 47 - 1.8/3686=10, 3.0/1686=9...(15) HB2 PRO 109 + QB ALA 115 OK 47 100 - 47 - 1.8/3686=10, 3.0/1686=9...(15) HB2 GLU 113 + QB ALA 415 OK 12 78 - 16 - 4.2/1689=5, 4.0/1692=3...(6) HB2 GLU 113 + QB ALA 115 OK 12 78 - 15 - 4.2/1689=4, 4.0/1692=4...(6) HG LEU 93 - QB ALA 415 lone 8 100 - 8 - ~3293=1, ~3299=1 HG LEU 93 - QB ALA 115 lone 8 100 - 8 - ~3293=1 HB3 GLU 60 - QB ALA 415 lone 4 97 - 4 - HB3 GLU 60 - QB ALA 115 lone 4 97 - 4 - QB ARG 70 - QB ALA 415 lone 3 90 - 4 - QB ARG 70 - QB ALA 115 lone 3 90 - 4 - QB GLN 82 - QB ALA 415 lone 2 100 - 2 - QB GLN 82 - QB ALA 115 lone 2 100 - 2 - HB VAL 104 - QB ALA 115 lone 2 60 - 4 - 1.9/1681=1 HB VAL 104 - QB ALA 415 lone 2 60 - 4 - 1.9/1681=1 HB3 PRO 98 - QB ALA 415 lone 2 99 - 2 - HB2 ARG 103 - QB ALA 415 lone 2 100 - 2 - HB2 ARG 103 - QB ALA 115 lone 2 100 - 2 - HB3 PRO 126 - QB ALA 415 lone 2 95 - 2 - HB3 PRO 126 - QB ALA 115 lone 2 95 - 2 - HB3 PRO 98 - QB ALA 115 lone 2 99 - 2 - QB ARG 123 - QB ALA 415 lone 1 81 - 1 - QG PRO 75 - QB ALA 415 lone 1 99 - 1 - QG PRO 75 - QB ALA 115 lone 1 99 - 1 - QB ARG 123 - QB ALA 115 lone 1 81 - 1 - HB2 GLU 81 - QB ALA 415 lone 1 85 - 1 - HB2 GLU 81 - QB ALA 115 lone 1 85 - 1 - QB GLU 54 - QB ALA 415 lone 1 76 - 1 - QB GLU 54 - QB ALA 115 lone 1 76 - 1 - QB GLU 76 - QB ALA 415 lone 1 100 - 1 - QB GLU 76 - QB ALA 115 lone 1 100 - 1 - HB2 GLU 53 - QB ALA 415 lone 0 81 - 0 - HB2 GLU 53 - QB ALA 115 lone 0 81 - 0 - Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 6 out of 32 assignments used, quality = 0.94: HG2 PRO 109 + QB ALA 415 OK 44 97 - 46 - 2.3/1686=10, 2.3/3686=9...(13) HG2 PRO 109 + QB ALA 115 OK 44 97 - 46 - 2.3/1686=10, 2.3/3686=9...(13) QB GLU 114 + QB ALA 415 OK 40 100 - 41 - 3859/2.9=7, 3.4/1689=6...(16) QB GLU 114 + QB ALA 115 OK 38 100 - 38 - 3.9/1284=13, 3.4/1689=5...(13) HB2 LEU 118 + QB ALA 415 OK 27 100 - 27 - 3.1/1681=3, 3907/2.9=3...(15) HB2 LEU 118 + QB ALA 115 OK 26 100 - 26 - 3.1/1681=3, 3907/2.9=3...(15) HB2 PRO 112 - QB ALA 415 OK 24 85 - 29 - 2.3/3742=4, ~3804=4...(11) HB2 PRO 112 - QB ALA 115 OK 24 85 - 28 - 2.3/3742=4, ~3804=4...(11) QB GLN 59 - QB ALA 415 OK 20 99 - 20 - 2211/3.6=3, 3.3/839=2...(6) QB GLN 59 - QB ALA 115 OK 18 99 - 19 - 2211/3.7=3, 3.3/839=2...(6) QB GLU 85 - QB ALA 115 lone 7 99 - 8 - QB GLU 85 - QB ALA 415 lone 7 99 - 7 - HB2 GLU 60 - QB ALA 415 lone 7 98 - 7 - HB2 GLU 60 - QB ALA 115 lone 6 98 - 6 - QB GLU 67 - QB ALA 415 lone 5 100 - 5 - 8137/4.7=1 QB GLU 67 - QB ALA 115 lone 4 100 - 4 - 8137/4.6=1 HG3 PRO 98 - QB ALA 415 lone 4 92 - 4 - 1563/3.6=2 HG3 PRO 98 - QB ALA 115 lone 4 92 - 4 - 1563/3.7=2 HG3 PRO 40 - QB ALA 415 lone 3 99 - 3 - HG3 PRO 40 - QB ALA 115 lone 3 99 - 3 - QB GLN 105 - QB ALA 115 lone 3 78 - 3 - QB GLN 105 - QB ALA 415 lone 3 78 - 3 - HG3 PRO 97 - QB ALA 115 lone 2 89 - 2 - HG3 PRO 97 - QB ALA 415 lone 2 89 - 2 - QB PRO 75 - QB ALA 415 lone 2 63 - 3 - QB PRO 75 - QB ALA 115 lone 2 63 - 3 - HB3 GLN 64 - QB ALA 415 lone 1 73 - 1 - HB3 GLN 64 - QB ALA 115 lone 1 73 - 1 - QG GLU 90 - QB ALA 415 lone 1 76 - 1 - QB GLN 71 - QB ALA 415 lone 1 73 - 1 - QB GLN 71 - QB ALA 115 lone 0 73 - 1 - QG GLU 90 - QB ALA 115 lone 0 76 - 1 - Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 2 out of 4 assignments used, quality = 0.80: HD2 PRO 109 + QB ALA 415 OK 55 93 - 59 - 3.0/3686=12, 3674=11...(15) HD2 PRO 109 + QB ALA 115 OK 55 93 - 59 - 3.0/3686=12, 3674=11...(15) HA MET 83 - QB ALA 415 lone 3 92 - 3 - HA MET 83 - QB ALA 115 lone 3 92 - 3 - Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 6 out of 10 assignments used, quality = 0.78: QD PHE 92 + QB ALA 415 OK 39 100 - 40 - 2.2/1688=15, 145=9...(9) QD PHE 92 + QB ALA 115 OK 37 100 - 37 - 2.2/1688=14, 145=9...(8) HE22 GLN 59 + QB ALA 415 OK 15 99 - 15 - 856/4.7=4, 167/3.6=3...(4) HE22 GLN 59 + QB ALA 115 OK 13 99 - 14 - 856/4.6=4, 965/3.7=3...(4) H LEU 96 + QB ALA 115 OK 11 95 - 12 - 4.6/1679=5, 3.8/1681=1 H LEU 96 + QB ALA 415 OK 11 95 - 11 - 4.6/1679=5, 3.8/1681=1 HE22 GLN 107 - QB ALA 415 lone 2 78 - 2 - HE22 GLN 107 - QB ALA 115 lone 2 78 - 2 - H PHE 50 - QB ALA 415 lone 1 65 - 2 - H PHE 50 - QB ALA 115 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 = 0.70: QE PHE 92 + QB ALA 415 OK 46 100 - 46 - 180=10, 2.2/1687=10...(10) QE PHE 92 + QB ALA 115 OK 44 100 - 44 - 180=10, 2.2/1687=10...(9) QD PHE 50 - QB ALA 415 lone 4 71 - 5 - QD PHE 50 - QB ALA 115 lone 3 71 - 5 - HD2 HIS 51 - QB ALA 415 lone 2 96 - 2 - HD2 HIS 51 - QB ALA 115 lone 2 96 - 2 - Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 3.99 A): 4 out of 8 assignments used, quality = 0.79: H GLU 114 + QB ALA 415 OK 41 97 - 43 - 534/2.9=10, 3895/2.1=6...(15) H GLU 114 + QB ALA 115 OK 38 97 - 39 - 534/2.9=13, ~3859=6...(11) H LEU 118 + QB ALA 115 OK 23 92 - 26 - 4.6/1295=6, 586/2.1=5...(8) H LEU 118 + QB ALA 415 OK 23 92 - 26 - 586/2.1=6, 534/2.9=5...(8) H ALA 61 - QB ALA 115 poor 8 60 - 14 - 2.9/1601=4, 4.6/884=2, 893=2 H ALA 61 - QB ALA 415 poor 8 60 - 13 - 2.9/1601=3, 4.6/884=2, 893=2 H ARG 123 - QB ALA 415 lone 2 93 - 3 - H ARG 123 - QB ALA 115 lone 2 93 - 3 - 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 35 99 - 36 - 1284=9, 630/3.6=4...(12) H VAL 104 - QB ALA 415 lone 5 97 - 5 - H VAL 104 - QB ALA 115 lone 5 97 - 5 - H ARG 70 - QB ALA 415 lone 3 99 - 3 - H ARG 70 - QB ALA 115 lone 3 99 - 3 - H GLU 41 - QB ALA 115 lone 2 99 - 2 - H GLU 41 - QB ALA 415 lone 2 99 - 2 - H GLY 121 - QB ALA 415 lone 2 97 - 2 - H GLY 128 - QB ALA 115 lone 2 92 - 2 - H GLY 121 - QB ALA 115 lone 2 97 - 2 - H GLY 128 - QB ALA 415 lone 2 92 - 2 - 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 88 100 - 88 - 3.7=79, 630/2.9=10...(14) H ALA 116 + QB ALA 415 OK 40 100 - 40 - 982=8, 630/2.9=7...(15) H GLN 59 - QB ALA 415 OK 18 95 - 19 - 840/4.7=4, 839=2...(6) H GLN 59 - QB ALA 115 OK 18 95 - 19 - 840/4.6=4, 839=2...(7) H LEU 89 - QB ALA 115 OK 15 100 - 15 - 565/2.9=2, 4.1/1681=2...(6) H LEU 89 - QB ALA 415 OK 15 100 - 15 - 565/2.9=2, 4.7/1680=2...(5) H GLN 101 - QB ALA 115 lone 8 99 - 8 - 6.8/1207=1 H GLN 101 - QB ALA 415 lone 8 99 - 8 - 6.8/1207=1 H LEU 68 - QB ALA 115 lone 5 97 - 5 - H LEU 68 - QB ALA 415 lone 5 97 - 5 - H GLY 127 - QB ALA 115 lone 2 95 - 2 - H GLY 127 - QB ALA 415 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 = 0.95: H GLU 113 + QB ALA 115 OK 61 99 - 61 - 543/2.9=12, 1270=11...(17) H GLU 113 + QB ALA 415 OK 59 99 - 59 - 543/2.9=12, 1270=11...(16) H GLY 110 + QB ALA 115 OK 44 90 - 48 - 4.1/3686=11, 540/2.9=10...(11) H GLY 110 + QB ALA 415 OK 42 90 - 46 - 4.1/3686=11, 540/2.9=11...(10) H VAL 88 - QB ALA 115 OK 11 71 - 16 - 4.0/1681=3, 4.7/1691=2...(6) H VAL 88 - QB ALA 415 OK 10 71 - 15 - 4.0/1681=3, 4.7/1691=2...(5) Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 3.81 A): 4 out of 28 assignments used, quality = 0.75: H ALA 116 + QB ALA 117 OK 49 100 - 49 - 4.6/1695=15, 1662/4.6=9...(9) H ALA 116 + QB ALA 417 OK 35 100 - 36 - 631/2.9=7, 983=6...(12) H GLN 59 + QB ALA 417 OK 13 81 - 16 - 840/4.6=4, 533/2.9=3...(6) H GLN 59 + QB ALA 117 OK 12 81 - 15 - 840/4.6=4, 533/2.9=3...(5) H LEU 68 - QB ALA 417 lone 8 100 - 8 - 533/2.9=1, 972=1 H LEU 89 - QB ALA 417 lone 8 100 - 8 - 533/2.9=4, 1662/4.6=1 H LEU 68 - QB ALA 117 lone 7 100 - 7 - 533/2.9=1, 972=1 H LEU 89 - QB ALA 117 lone 7 100 - 7 - 533/2.9=3, 1662/4.6=1 H GLN 59 - QB ALA 363 lone 3 45 - 8 - ~2216=2, 161/3.6=1, 832/2.1=1 H GLN 59 - QB ALA 63 lone 3 45 - 7 - ~2216=2, 161/3.5=1, 832/2.1=1 H GLN 101 - QB ALA 417 lone 3 93 - 3 - H GLN 101 - QB ALA 117 lone 2 93 - 3 - H SER 79 - QB ALA 417 lone 2 57 - 4 - H SER 79 - QB ALA 117 lone 2 57 - 4 - H LEU 68 - QB ALA 363 lone 2 64 - 2 - H LEU 68 - QB ALA 63 lone 2 64 - 2 - H LEU 89 - QB ALA 363 lone 1 64 - 2 - H ALA 116 - QB ALA 63 lone 1 63 - 1 - H ALA 116 - QB ALA 363 lone 1 63 - 1 - H LEU 89 - QB ALA 63 lone 1 64 - 1 - H GLN 101 - QB ALA 363 lone 1 55 - 1 - H GLN 101 - QB ALA 63 lone 1 55 - 1 - H GLY 127 - QB ALA 417 lone 1 81 - 1 - H GLY 127 - QB ALA 117 lone 0 81 - 1 - H SER 79 - QB ALA 363 lone 0 30 - 1 - H SER 79 - QB ALA 63 lone 0 30 - 1 - H GLY 127 - QB ALA 63 lone 0 45 - 0 - H GLY 127 - QB ALA 363 lone 0 45 - 0 - Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 2 out of 24 assignments used, quality = 0.68: H LEU 118 + QB ALA 117 OK 61 97 - 63 - 3.6=57, 574/2.9=12 H LEU 118 + QB ALA 417 OK 16 97 - 17 - 1304=6, 574/2.9=5...(5) H GLN 82 - QB ALA 417 lone 6 99 - 6 - 1060=2, 574/2.9=1 H GLN 82 - QB ALA 117 lone 6 99 - 6 - 1060=1, 574/2.9=1 H GLU 114 - QB ALA 417 lone 6 93 - 6 - 574/2.9=3 H GLU 114 - QB ALA 117 lone 5 93 - 5 - 574/2.9=3 H ALA 43 - QB ALA 117 lone 2 92 - 2 - H ALA 43 - QB ALA 417 lone 2 92 - 2 - HE21 GLN 71 - QB ALA 363 lone 2 46 - 4 - 3.5/2616=1, 3.5/2614=1 HE21 GLN 71 - QB ALA 63 lone 2 46 - 4 - HE21 GLN 71 - QB ALA 117 lone 1 83 - 2 - HE21 GLN 71 - QB ALA 417 lone 1 83 - 2 - H GLU 85 - QB ALA 417 lone 1 60 - 2 - H GLU 85 - QB ALA 117 lone 1 60 - 1 - H GLU 114 - QB ALA 363 lone 1 55 - 1 - H GLU 114 - QB ALA 63 lone 0 55 - 1 - H GLN 82 - QB ALA 363 lone 0 62 - 1 - H GLN 82 - QB ALA 63 lone 0 62 - 1 - H LEU 118 - QB ALA 63 lone 0 59 - 1 - H LEU 118 - QB ALA 363 lone 0 59 - 1 - H ALA 43 - QB ALA 363 lone 0 54 - 0 - H ALA 43 - QB ALA 63 lone 0 54 - 0 - H GLU 85 - QB ALA 363 lone 0 31 - 0 - H GLU 85 - QB ALA 63 lone 0 31 - 0 - Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 2 out of 20 assignments used, quality = 0.81: H ALA 117 + QB ALA 117 OK 74 100 - 74 - 2.9=69, 574/3.6=7...(5) H ALA 117 + QB ALA 417 OK 26 100 - 26 - 1296=9, 3902/2.1=4...(8) H ALA 61 - QB ALA 363 lone 2 40 - 6 - 178/2.9=3 H ALA 117 - QB ALA 63 lone 2 63 - 3 - H ALA 117 - QB ALA 363 lone 2 63 - 3 - H GLU 90 - QB ALA 417 lone 2 87 - 2 - H ALA 61 - QB ALA 63 lone 2 40 - 5 - 178/2.9=2 H GLU 90 - QB ALA 117 lone 2 87 - 2 - H VAL 77 - QB ALA 417 lone 1 90 - 1 - H VAL 77 - QB ALA 117 lone 1 90 - 1 - H GLY 94 - QB ALA 363 lone 1 59 - 2 - H GLY 94 - QB ALA 63 lone 1 59 - 2 - H ALA 61 - QB ALA 417 lone 1 73 - 1 - H ALA 61 - QB ALA 117 lone 1 73 - 1 - H GLY 94 - QB ALA 117 lone 1 97 - 1 - H GLY 94 - QB ALA 417 lone 1 97 - 1 - H GLU 90 - QB ALA 363 lone 1 49 - 1 - H GLU 90 - QB ALA 63 lone 0 49 - 1 - H VAL 77 - QB ALA 363 lone 0 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): 4 out of 64 assignments used, quality = 0.53: HA ARG 66 + QB ALA 363 OK 22 90 - 24 - ~2319=10, 3.0/1698=5...(5) HA ARG 66 + QB ALA 63 OK 22 90 - 24 - ~2319=10, 3.0/1698=5...(4) HD3 PRO 58 + QB ALA 417 OK 12 64 - 20 - 1623/4.6=5, 575/2.9=4...(6) HD3 PRO 58 + QB ALA 117 OK 12 64 - 19 - 1623/4.6=5, 575/2.9=4...(6) HA GLU 113 - QB ALA 117 poor 7 49 - 14 - 3842/4.6=4, 575/2.9=2...(5) HA GLU 113 - QB ALA 417 poor 7 49 - 14 - 3842/4.6=4, 575/2.9=2...(5) HA GLU 113 - QB ALA 363 lone 4 87 - 5 - 3.9/3841=2 HD3 PRO 112 - QB ALA 363 lone 4 97 - 4 - ~897=2 HD3 PRO 58 - QB ALA 363 lone 4 100 - 4 - HD3 PRO 58 - QB ALA 63 lone 4 100 - 4 - HD2 PRO 97 - QB ALA 363 lone 4 100 - 4 - HD2 PRO 97 - QB ALA 63 lone 4 100 - 4 - HD3 PRO 112 - QB ALA 417 lone 4 59 - 6 - 575/2.9=2, 1623/4.6=1, ~1293=1 HD3 PRO 112 - QB ALA 117 lone 4 59 - 6 - 575/2.9=2, 1623/4.6=1, ~1293=1 HA GLU 113 - QB ALA 63 lone 3 87 - 4 - 3.9/3841=2 HD2 PRO 97 - QB ALA 417 lone 3 64 - 5 - 575/2.9=1, 1623/4.6=1 HD2 PRO 97 - QB ALA 117 lone 3 64 - 5 - 575/2.9=1, 1623/4.6=1 HA3 GLY 94 - QB ALA 363 lone 3 63 - 5 - ~178=2 HA GLU 81 - QB ALA 417 lone 3 51 - 6 - 3.6/3904=2, 575/2.9=1 HA GLU 81 - QB ALA 117 lone 3 51 - 6 - 3.6/3904=2, 575/2.9=1 HD3 PRO 112 - QB ALA 63 lone 3 97 - 3 - HA3 GLY 94 - QB ALA 63 lone 3 63 - 4 - ~178=1 HA GLU 54 - QB ALA 417 lone 2 54 - 4 - HA GLU 54 - QB ALA 117 lone 2 54 - 4 - HD3 PRO 98 - QB ALA 417 lone 2 48 - 4 - HD3 PRO 98 - QB ALA 117 lone 2 48 - 4 - HA GLU 54 - QB ALA 63 lone 2 92 - 2 - HA GLU 54 - QB ALA 363 lone 2 92 - 2 - HA ARG 66 - QB ALA 417 lone 2 52 - 3 - HA VAL 104 - QB ALA 117 lone 2 48 - 3 - 3570/4.4=2 HA ARG 66 - QB ALA 117 lone 1 52 - 3 - HA VAL 104 - QB ALA 417 lone 1 48 - 3 - 3570/4.9=2 HD2 PRO 40 - QB ALA 363 lone 1 60 - 2 - HD2 PRO 40 - QB ALA 63 lone 1 60 - 2 - HA VAL 104 - QB ALA 363 lone 1 85 - 1 - HA VAL 104 - QB ALA 63 lone 1 85 - 1 - HA LYS 80 - QB ALA 363 lone 1 68 - 1 - HD2 PRO 40 - QB ALA 417 lone 1 31 - 3 - HD2 PRO 40 - QB ALA 117 lone 1 31 - 3 - HA2 GLY 110 - QB ALA 417 lone 1 64 - 2 - HA2 GLY 110 - QB ALA 117 lone 1 64 - 2 - HA LYS 80 - QB ALA 63 lone 1 68 - 1 - HA LYS 80 - QB ALA 417 lone 1 36 - 2 - HA GLU 81 - QB ALA 363 lone 1 89 - 1 - HA GLU 81 - QB ALA 63 lone 1 89 - 1 - HA LYS 80 - QB ALA 117 lone 1 36 - 2 - HA ARG 48 - QB ALA 417 lone 1 49 - 2 - HA ARG 48 - QB ALA 117 lone 1 49 - 2 - HD2 PRO 126 - QB ALA 417 lone 1 62 - 1 - HD2 PRO 126 - QB ALA 117 lone 1 62 - 1 - HD3 PRO 98 - QB ALA 363 lone 1 85 - 1 - HD3 PRO 98 - QB ALA 63 lone 1 85 - 1 - HA2 GLY 110 - QB ALA 363 lone 1 100 - 1 - HA2 GLY 110 - QB ALA 63 lone 1 100 - 1 - HD2 PRO 126 - QB ALA 363 lone 1 99 - 1 - HD2 PRO 126 - QB ALA 63 lone 1 99 - 1 - HA ARG 48 - QB ALA 363 lone 1 87 - 1 - HA ARG 48 - QB ALA 63 lone 1 87 - 1 - HA3 GLY 94 - QB ALA 117 lone 1 33 - 2 - HA3 GLY 94 - QB ALA 417 lone 1 33 - 2 - 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 417 lone 0 43 - 1 - QA GLY 128 - QB ALA 117 lone 0 43 - 1 - Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 4 out of 20 assignments used, quality = 0.85: H GLN 64 + QB ALA 63 OK 70 99 - 71 - 3.5=60, 180/2.9=8...(6) H GLN 64 + QB ALA 363 OK 33 99 - 34 - 911=11, 180/2.9=5...(9) H LEU 62 + QB ALA 363 OK 15 92 - 16 - 176/2.9=6, 876/2.1=3...(6) H LEU 62 + QB ALA 63 OK 13 92 - 15 - 4.6/900=8, 876/2.1=2, 876/4.8=1 H LEU 93 - QB ALA 363 lone 3 100 - 3 - 179/2.9=1 H LEU 93 - QB ALA 63 lone 3 100 - 3 - H GLN 64 - QB ALA 417 lone 3 62 - 4 - 392/2.1=1 H GLN 64 - QB ALA 117 lone 3 62 - 4 - 392/2.1=1 H LEU 45 - QB ALA 363 lone 3 73 - 3 - 179/2.9=1 H LEU 45 - QB ALA 63 lone 2 73 - 3 - H LEU 62 - QB ALA 417 lone 2 54 - 4 - 1661/4.6=2, 176/2.9=1 H LEU 62 - QB ALA 117 lone 2 54 - 4 - 1661/4.6=2, 176/2.9=1 H LEU 93 - QB ALA 417 lone 1 64 - 2 - H LEU 93 - QB ALA 117 lone 1 64 - 2 - HE1 HIS 51 - QB ALA 63 lone 0 76 - 1 - HE1 HIS 51 - QB ALA 363 lone 0 76 - 1 - H LEU 45 - QB ALA 417 lone 0 40 - 1 - H LEU 45 - QB ALA 117 lone 0 40 - 1 - HE1 HIS 51 - QB ALA 417 lone 0 41 - 1 - HE1 HIS 51 - QB ALA 117 lone 0 41 - 1 - Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.00 A): 4 out of 12 assignments used, quality = 0.68: H LEU 65 + QB ALA 363 OK 30 81 - 38 - 934=12, 181/3.6=9...(7) H LEU 65 + QB ALA 63 OK 30 81 - 37 - 4.7/911=13, 934=12...(6) H ARG 66 + QB ALA 363 OK 19 68 - 28 - 2319/2.1=13, 4.6/934=6...(5) H ARG 66 + QB ALA 63 OK 18 68 - 27 - 2319/2.1=12, 4.6/934=6...(5) HE ARG 44 - QB ALA 63 lone 7 89 - 8 - 181/3.5=2, 654=2 HE ARG 44 - QB ALA 363 lone 7 89 - 8 - 181/3.6=2, 654=2 H LEU 65 - QB ALA 417 lone 2 45 - 5 - 202/2.9=1 H LEU 65 - QB ALA 117 lone 2 45 - 4 - 202/2.9=1 H ARG 66 - QB ALA 417 lone 1 36 - 2 - HE ARG 44 - QB ALA 117 lone 1 51 - 1 - HE ARG 44 - QB ALA 417 lone 1 51 - 1 - H ARG 66 - QB ALA 117 lone 1 36 - 2 - Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 4 out of 24 assignments used, quality = 0.83: H ALA 63 + QB ALA 63 OK 56 73 - 76 - 2.9=73, 4.7/911=5, ~900=3 H ALA 117 + QB ALA 117 OK 47 61 - 78 - 2.9=73, 574/3.6=7...(4) H ALA 63 + QB ALA 363 OK 16 73 - 22 - 900=6, 3.0/154=3...(6) H ALA 117 + QB ALA 417 OK 13 61 - 22 - 1296=7, 578/2.1=4...(6) H ALA 117 - QB ALA 63 lone 4 99 - 4 - H ALA 117 - QB ALA 363 lone 3 99 - 3 - H GLU 90 - QB ALA 363 lone 2 100 - 2 - H GLU 90 - QB ALA 63 lone 2 100 - 2 - H GLU 90 - QB ALA 417 lone 1 63 - 2 - H GLU 90 - QB ALA 117 lone 1 63 - 2 - H GLY 94 - QB ALA 363 lone 1 76 - 1 - H HIS 51 - QB ALA 63 lone 1 65 - 1 - H GLY 94 - QB ALA 63 lone 1 76 - 1 - H HIS 51 - QB ALA 363 lone 1 65 - 1 - H ALA 63 - QB ALA 417 lone 1 40 - 2 - H ALA 63 - QB ALA 117 lone 1 40 - 2 - H GLY 94 - QB ALA 117 lone 0 41 - 1 - H GLY 94 - QB ALA 417 lone 0 41 - 1 - H VAL 77 - QB ALA 417 lone 0 31 - 1 - H VAL 77 - QB ALA 117 lone 0 31 - 1 - H VAL 77 - QB ALA 363 lone 0 60 - 0 - H VAL 77 - QB ALA 63 lone 0 60 - 0 - 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 55 lone 3 78 - 4 - 3.9/1710=2 H TRP 72 - QB ALA 355 lone 3 78 - 4 - 3.9/1710=2 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 55 lone 6 99 - 6 - 3.3/1710=1, ~8132=1 H GLU 67 - QB ALA 355 lone 6 99 - 6 - 3.3/1710=1, ~8132=1 QE PHE 47 - QB ALA 55 lone 2 68 - 3 - QE PHE 47 - QB ALA 355 lone 2 68 - 3 - 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 97 100 - 97 - 3.6=95, 154/2.9=13...(12) H THR 56 + QB ALA 355 OK 56 100 - 56 - 817=17, 154/2.9=9...(14) H HIS 51 - QB ALA 55 lone 9 99 - 9 - 153/2.9=2, ~602=1, 2125/2.1=1 H HIS 51 - QB ALA 355 lone 9 99 - 9 - 153/2.9=2, ~602=1, 2125/2.1=1 H ALA 63 - QB ALA 55 lone 9 97 - 9 - 389/4.6=2, 2125/2.1=1, 178/893=1 H ALA 63 - QB ALA 355 lone 7 97 - 8 - 2125/2.1=1, 178/893=1 H GLU 90 - QB ALA 55 lone 2 60 - 3 - 4.3/8153=1 H GLU 90 - QB ALA 355 lone 2 60 - 2 - 4.3/8153=1 Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 6 out of 8 assignments used, quality = 0.93: H ALA 55 + QB ALA 55 OK 81 81 - 100 - 2.9=100 H ALA 55 + QB ALA 355 OK 31 81 - 39 - 811=11, 3.0/106=7...(12) H GLU 54 + QB ALA 355 OK 21 90 - 24 - 4.5/2077=6, 4.6/811=4...(8) H GLU 54 + QB ALA 55 OK 18 90 - 20 - 4.5/2077=6, 4.7/1709=3...(7) H GLU 53 + QB ALA 55 OK 13 65 - 20 - 4.4/2077=6, 3.8/1709=4...(5) H GLU 53 + QB ALA 355 OK 12 65 - 18 - 4.4/2077=6, 3.8/1709=4...(4) H ARG 44 - QB ALA 55 lone 1 100 - 1 - H ARG 44 - QB ALA 355 lone 1 100 - 1 - Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.54 A): 2 out of 30 assignments used, quality = 0.47: HB2 GLU 53 + QB ALA 55 OK 28 97 - 29 - 2.5/2077=13, 2096/3.6=4...(8) HB2 GLU 53 + QB ALA 355 OK 26 97 - 27 - 2.5/2077=12, 2096/3.7=4...(7) HB2 LEU 65 - QB ALA 55 lone 8 89 - 10 - 1.8/8153=8 HB2 LEU 65 - QB ALA 355 lone 8 89 - 10 - 1.8/8153=8 HB VAL 104 - QB ALA 355 lone 4 100 - 4 - 1.9/3593=1, 4.4/1218=1 HB3 PRO 98 - QB ALA 55 lone 4 71 - 6 - 2.3/3448=2, 3.0/2113=1 HB VAL 104 - QB ALA 55 lone 4 100 - 4 - 1.9/3593=1, 4.4/1218=1 HB3 PRO 98 - QB ALA 355 lone 4 71 - 6 - 2.3/3448=2, 3.0/2113=1 HB2 PRO 109 - QB ALA 55 lone 2 65 - 3 - 1.8/2112=1 HB2 PRO 109 - QB ALA 355 lone 2 65 - 3 - 1.8/2112=1 QB ARG 123 - QB ALA 55 lone 2 97 - 2 - QB ARG 123 - QB ALA 355 lone 2 97 - 2 - HB3 GLU 81 - QB ALA 55 lone 2 73 - 2 - HB3 GLU 81 - QB ALA 355 lone 2 73 - 2 - HB3 PRO 126 - QB ALA 55 lone 1 87 - 2 - HB3 PRO 126 - QB ALA 355 lone 1 87 - 1 - HB3 GLN 101 - QB ALA 55 lone 1 95 - 1 - HB3 GLN 101 - QB ALA 355 lone 1 95 - 1 - HG LEU 122 - QB ALA 355 lone 1 60 - 2 - HG LEU 122 - QB ALA 55 lone 1 60 - 2 - QG PRO 75 - QB ALA 55 lone 1 76 - 1 - QB ARG 70 - QB ALA 55 lone 1 92 - 1 - QG PRO 75 - QB ALA 355 lone 1 76 - 1 - QB ARG 70 - QB ALA 355 lone 1 92 - 1 - HG LEU 118 - QB ALA 55 lone 1 60 - 1 - HG LEU 118 - QB ALA 355 lone 1 60 - 1 - QB GLU 76 - QB ALA 55 lone 1 65 - 1 - QB GLU 76 - QB ALA 355 lone 1 65 - 1 - HB3 GLU 125 - QB ALA 55 lone 0 63 - 1 - HB3 GLU 125 - QB ALA 355 lone 0 63 - 0 - Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 7 out of 20 assignments used, quality = 0.84: QG GLU 53 + QB ALA 55 OK 45 99 - 46 - 2077=19, 2.5/1709=7...(12) QG GLU 53 + QB ALA 355 OK 42 99 - 43 - 2077=19, 2.5/1709=7...(11) HB3 GLN 64 + QB ALA 55 OK 14 100 - 14 - 4.6/918=3, 4.6/927=3...(4) HB2 GLU 60 + QB ALA 55 OK 14 85 - 16 - 4.4/893=4, 4.0/864=4...(5) HB3 GLN 64 + QB ALA 355 OK 13 100 - 14 - 4.6/918=3, 4.6/927=3, 814/3.7=2 HB2 GLU 60 + QB ALA 355 OK 13 85 - 15 - 4.4/893=4, 4.0/864=4...(4) QB GLN 71 + QB ALA 55 OK 10 100 - 10 - 3.9/1705=8 QB GLN 71 - QB ALA 355 lone 10 100 - 10 - 3.9/1705=8 QB GLU 67 - QB ALA 55 lone 7 76 - 9 - 3.3/1706=6 QB GLU 67 - QB ALA 355 lone 7 76 - 9 - 3.3/1706=6 HB2 LEU 68 - QB ALA 55 lone 3 87 - 3 - HB2 LEU 68 - QB ALA 355 lone 3 87 - 3 - HB2 LEU 118 - QB ALA 55 lone 1 73 - 1 - HB2 LEU 118 - QB ALA 355 lone 1 73 - 1 - QG GLU 90 - QB ALA 55 lone 1 100 - 1 - QG GLU 90 - QB ALA 355 lone 1 100 - 1 - HG3 MET 83 - QB ALA 55 lone 1 100 - 1 - HG3 MET 83 - QB ALA 355 lone 1 100 - 1 - QB GLU 85 - QB ALA 55 lone 1 78 - 1 - QB GLU 85 - QB ALA 355 lone 1 78 - 1 - Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 4 out of 6 assignments used, quality = 0.81: QD2 LEU 65 + QB ALA 95 OK 47 99 - 48 - 8299/3.6=14, 2.1/1712=10...(9) QD2 LEU 65 + QB ALA 395 OK 44 99 - 44 - 8299/3.5=14, 2.1/1712=9...(10) HG2 ARG 44 + QB ALA 95 OK 21 95 - 22 - 4.0/8173=7, 3.0/1825=3...(7) HG2 ARG 44 + QB ALA 395 OK 19 95 - 20 - 4.0/8173=7, 3.0/1825=3...(6) ?HB3 LEU 73 - QB ALA 95 lone 6 82 - 7 - 1113/2.9=2, 281/8165=1 ?HB3 LEU 73 - QB ALA 395 lone 5 82 - 6 - 1113/2.9=2 Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 4 out of 12 assignments used, quality = 0.67: QD1 LEU 65 + QB ALA 95 OK 34 98 - 35 - 2.1/1711=11, 284/8165=5...(9) QD1 LEU 65 + QB ALA 395 OK 30 98 - 31 - 2.1/1711=10, 2395/3.5=4...(8) QD1 LEU 87 + QB ALA 95 OK 15 76 - 19 - 3.1/8172=6, 843/2.1=2...(7) QD1 LEU 87 + QB ALA 395 OK 15 76 - 19 - 3.1/8172=6, 843/2.1=2...(7) ?HB3 LEU 73 - QB ALA 95 lone 7 96 - 7 - ?HB3 LEU 73 - QB ALA 395 lone 6 96 - 6 - QD2 LEU 89 - QB ALA 95 lone 4 71 - 6 - 4.8/1725=1 HG LEU 73 - QB ALA 95 lone 4 60 - 7 - 3.0/8170=4, ~1113=1 QD2 LEU 89 - QB ALA 395 lone 4 71 - 5 - HG LEU 73 - QB ALA 395 lone 4 60 - 6 - 3.0/8170=3, ~1113=1 QD1 LEU 84 - QB ALA 95 lone 3 76 - 4 - QD1 LEU 84 - QB ALA 395 lone 3 76 - 4 - Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 2 out of 10 assignments used, quality = 0.77: QB TYR 52 + QB ALA 395 OK 54 100 - 55 - 2.1/246=15, 3.4/1727=12...(11) QB TYR 52 + QB ALA 95 OK 50 100 - 51 - 3.4/1727=12, 2059=9...(12) HD3 ARG 78 - QB ALA 395 lone 5 89 - 6 - 2810/1718=2 HB3 TRP 72 - QB ALA 395 lone 5 68 - 7 - 3.9/223=1, 2633=1 HB3 TRP 72 - QB ALA 95 lone 5 68 - 7 - 3.9/223=1, 2633=1 HD3 ARG 78 - QB ALA 95 lone 5 89 - 5 - 2810/1718=2 HB2 ASP 120 - QB ALA 95 lone 3 92 - 4 - 1.8/8173=2 HB2 ASP 120 - QB ALA 395 lone 3 92 - 4 - 1.8/8173=2 HB2 ASP 37 - QB ALA 95 lone 1 100 - 1 - HB2 ASP 37 - QB ALA 395 lone 1 100 - 1 - Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 4 out of 10 assignments used, quality = 0.87: HB2 PHE 50 + QB ALA 395 OK 62 97 - 64 - 2.4/278=21, 4.4/1723=16...(13) HB2 PHE 50 + QB ALA 95 OK 58 97 - 60 - 4.4/1723=14, 2.4/1722=12...(14) HB2 PHE 47 + QB ALA 95 OK 12 100 - 12 - 4.1/678=1, 2484/8170=1 HB2 PHE 47 + QB ALA 395 OK 10 100 - 10 - 4.1/678=1 HD2 ARG 108 - QB ALA 95 lone 7 100 - 7 - ~1115=4 HD2 ARG 108 - QB ALA 395 lone 6 100 - 6 - ~1115=4 QD ARG 46 - QB ALA 95 lone 4 90 - 4 - QD ARG 46 - QB ALA 395 lone 3 90 - 4 - QD ARG 103 - QB ALA 95 lone 2 68 - 2 - QD ARG 103 - QB ALA 395 lone 1 68 - 2 - Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.36 A): 3 out of 22 assignments used, quality = 0.95: HA3 GLY 94 + QB ALA 95 OK 86 98 - 87 - 4.9=71, 3.6/1111=23...(9) HA3 GLY 94 + QB ALA 395 OK 50 98 - 51 - 2.9/1725=12, 3.6/1111=9...(12) HD2 PRO 97 + QB ALA 95 OK 29 81 - 37 - 4.8/1721=13, 4.7/3311=11...(7) HD2 PRO 97 - QB ALA 395 OK 26 81 - 33 - 4.7/3311=11, 4.8/1721=5...(9) HD3 PRO 58 - QB ALA 95 OK 20 87 - 23 - 2161/8175=5, 2160/8176=4...(5) HD3 PRO 58 - QB ALA 395 OK 15 87 - 17 - 1.8/8166=3, 2162/3.5=3...(6) HD2 PRO 126 - QB ALA 395 OK 11 71 - 16 - 4.7/8161=10, 4.5/8172=3 HD2 PRO 126 - QB ALA 95 OK 11 71 - 16 - 4.7/8161=10, 4.5/8172=3 HA ARG 66 - QB ALA 395 OK 10 100 - 10 - 2.5/3310=2 HA ARG 66 - QB ALA 95 lone 9 100 - 9 - 2.5/3310=2 HA LEU 62 - QB ALA 395 lone 8 90 - 9 - 2.9/1726=2, 1852/3.5=1 HA LYS 80 - QB ALA 395 lone 8 99 - 8 - 3.0/3310=1, 283=1 HA LEU 62 - QB ALA 95 lone 8 90 - 9 - 2.9/1726=2, 1852/3.6=1 HA LYS 80 - QB ALA 95 lone 8 99 - 8 - 3.0/3310=1, 283=1 HA VAL 104 - QB ALA 395 lone 5 100 - 5 - 3341/4.9=1 HD3 PRO 112 - QB ALA 95 lone 5 98 - 5 - HD3 PRO 112 - QB ALA 395 lone 5 98 - 5 - HA GLU 113 - QB ALA 395 lone 5 100 - 5 - HA GLU 113 - QB ALA 95 lone 4 100 - 4 - HA VAL 104 - QB ALA 95 lone 4 100 - 4 - HA2 GLY 110 - QB ALA 395 lone 1 78 - 1 - HA2 GLY 110 - QB ALA 95 lone 1 78 - 1 - Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 0 out of 14 assignments used, low quality = 0.36: HA PHE 92 - QB ALA 95 OK 20 63 - 33 - 3.0/1728=8, 3232=6...(9) HA PHE 92 - QB ALA 395 OK 20 63 - 32 - 3.0/1728=8, 3232=6...(9) HA GLU 90 - QB ALA 95 lone 5 89 - 5 - ~3204=2, ~407=1, 3.0/1725=1 HA GLU 90 - QB ALA 395 lone 5 89 - 5 - ~3204=2, ~407=1, 3.0/1725=1 HA ALA 43 - QB ALA 395 lone 5 65 - 7 - 3.6/722=2, ~129=1 HA ALA 43 - QB ALA 95 lone 5 65 - 7 - 3.6/722=2, ~129=1 HD2 PRO 75 - QB ALA 95 lone 4 81 - 5 - ~1115=3 HD2 PRO 75 - QB ALA 395 lone 4 81 - 5 - ~1115=2 HA ILE 100 - QB ALA 95 lone 2 97 - 2 - HA ILE 100 - QB ALA 395 lone 2 97 - 2 - HB3 SER 111 - QB ALA 95 lone 1 65 - 1 - HB3 SER 111 - QB ALA 395 lone 1 65 - 1 - HB3 SER 79 - QB ALA 95 lone 1 73 - 1 - HB3 SER 79 - QB ALA 395 lone 1 73 - 1 - Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 6 out of 16 assignments used, quality = 0.90: HA PHE 50 + QB ALA 395 OK 46 90 - 51 - 3.7/278=15, 3.0/1714=10...(8) HA PHE 50 + QB ALA 95 OK 42 90 - 47 - 3.0/1714=9, 3.7/1722=8...(9) HA TYR 52 + QB ALA 395 OK 38 73 - 51 - 3.0/1727=17, 2.5/1713=16...(7) HA TYR 52 + QB ALA 95 OK 37 73 - 50 - 3.0/1727=17, 2.5/1713=15...(12) HA GLN 64 + QB ALA 95 OK 13 100 - 13 - 3.6/8173=4, 2.9/1726=1 HA GLN 64 + QB ALA 395 OK 11 100 - 11 - 3.6/8173=3, 2.9/1726=1 HA ARG 74 - QB ALA 95 lone 5 99 - 5 - 3.8/1716=2 HD2 PRO 112 - QB ALA 95 lone 5 99 - 5 - HA ARG 74 - QB ALA 395 lone 5 99 - 5 - 3.8/1716=2 HD2 PRO 112 - QB ALA 395 lone 4 99 - 4 - HA ALA 102 - QB ALA 95 lone 4 99 - 4 - HA ALA 102 - QB ALA 395 lone 3 99 - 3 - HA ALA 63 - QB ALA 95 lone 3 73 - 3 - 3.6/1726=1 HA ALA 63 - QB ALA 395 lone 2 73 - 3 - 3.6/1726=1 HA GLU 99 - QB ALA 95 lone 2 68 - 3 - HA GLU 99 - QB ALA 395 lone 2 68 - 2 - Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 2 out of 2 assignments used, quality = 0.57: HA HIS 51 + QB ALA 395 OK 35 100 - 35 - 3.6/1727=12, 3.0/8174=11...(8) HA HIS 51 + QB ALA 95 OK 34 100 - 34 - 3.0/8174=11, 3.6/1727=11...(8) Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 2 out of 2 assignments used, quality = 0.64: HE22 GLN 91 + QB ALA 395 OK 40 99 - 40 - 1162=11, 446/2.9=11...(8) HE22 GLN 91 + QB ALA 95 OK 40 99 - 40 - 1162=11, 446/2.9=11...(8) Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 4 out of 8 assignments used, quality = 0.65: HE21 GLN 91 + QB ALA 395 OK 27 65 - 41 - 1.7/1719=19, 1064=8...(7) HE21 GLN 91 + QB ALA 95 OK 27 65 - 41 - 1.7/1719=19, 1064=8...(7) HE22 GLN 101 + QB ALA 95 OK 19 93 - 21 - 447/2.9=6, 3302/4.9=4...(5) HE22 GLN 101 + QB ALA 395 OK 19 93 - 21 - 447/2.9=6, 3302/5.0=4...(5) HE22 GLN 105 - QB ALA 95 lone 8 100 - 8 - 521/4.9=2, 447/2.9=2 HE22 GLN 105 - QB ALA 395 lone 7 100 - 7 - 447/2.9=2, 521/5.0=2 HE22 GLN 71 - QB ALA 95 lone 3 71 - 4 - 3.5/8173=1 HE22 GLN 71 - QB ALA 395 lone 3 71 - 4 - 3.5/8173=1 Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 2 out of 6 assignments used, quality = 0.93: H LEU 96 + QB ALA 95 OK 89 98 - 91 - 3.6=88, 4.6/1111=11...(8) H LEU 96 + QB ALA 395 OK 36 98 - 37 - 445/2.9=8, 4.6/3311=7...(11) QD PHE 92 - QB ALA 95 OK 22 68 - 33 - 2.2/160=7, 3.7/1716=6...(8) QD PHE 92 - QB ALA 395 OK 22 68 - 33 - 2.2/160=7, 3.7/1716=6...(8) HE22 GLN 59 - QB ALA 395 lone 3 57 - 5 - 1.7/1724=1 HE22 GLN 59 - QB ALA 95 lone 2 57 - 4 - 1.7/1724=1 Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A): 6 out of 6 assignments used, quality = 0.88: QD PHE 50 + QB ALA 395 OK 50 100 - 50 - 278=22, 2.2/1723=13...(8) QD PHE 50 + QB ALA 95 OK 44 100 - 44 - 278=12, 2.2/1723=12...(9) HD2 HIS 51 + QB ALA 95 OK 21 97 - 22 - 4.0/8174=7, 4.6/1718=7...(5) HD2 HIS 51 + QB ALA 395 OK 21 97 - 22 - 4.6/1718=7, 4.0/8174=7...(5) QE PHE 92 + QB ALA 95 OK 18 78 - 23 - 160=5, 2.2/1721=4...(7) QE PHE 92 + QB ALA 395 OK 17 78 - 22 - 160=5, 2.2/1721=4...(6) Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 2 out of 2 assignments used, quality = 0.70: QE PHE 50 + QB ALA 395 OK 47 89 - 53 - 2.2/278=19, 267=18...(12) QE PHE 50 + QB ALA 95 OK 43 89 - 48 - 267=12, 2.2/1722=10...(12) Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 2 out of 14 assignments used, quality = 0.96: H ALA 95 + QB ALA 95 OK 93 93 - 100 - 2.9=100 H ALA 95 + QB ALA 395 OK 39 93 - 42 - 1111=11, 448/2.1=5...(16) HE21 GLN 101 - QB ALA 395 OK 15 99 - 15 - 1.7/1720=3, 452/3.5=3...(5) HE21 GLN 101 - QB ALA 95 OK 15 99 - 15 - 1.7/1720=3, 452/3.6=2...(5) HE21 GLN 59 - QB ALA 395 lone 5 97 - 5 - 452/3.5=1 HE21 GLN 59 - QB ALA 95 lone 5 97 - 5 - 452/3.6=1 H GLY 57 - QB ALA 95 lone 5 96 - 5 - 400/8176=2 H GLY 57 - QB ALA 395 lone 3 96 - 3 - H PHE 47 - QB ALA 95 lone 3 78 - 4 - HE21 GLN 64 - QB ALA 95 lone 3 73 - 4 - 3.5/8173=2 H PHE 47 - QB ALA 395 lone 3 78 - 4 - HE21 GLN 64 - QB ALA 395 lone 3 73 - 4 - 3.5/8173=2 H LEU 122 - QB ALA 95 lone 2 89 - 2 - H LEU 122 - QB ALA 395 lone 1 89 - 2 - Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.07 A): 5 out of 10 assignments used, quality = 0.89: H GLY 94 + QB ALA 395 OK 61 99 - 62 - 423/2.9=13, 1177=13...(17) H GLY 94 + QB ALA 95 OK 59 99 - 59 - 423/2.9=18, 1177=13...(12) H ALA 61 + QB ALA 95 OK 14 81 - 17 - 871/8176=4, 2.9/3310=3...(6) H GLU 90 + QB ALA 95 OK 11 81 - 13 - 407/2.1=3, 3.0/1716=2...(4) H GLU 90 + QB ALA 395 OK 10 81 - 13 - 407/2.1=3, 3.0/1716=2...(4) H ALA 61 - QB ALA 395 poor 10 81 - 12 - 2.9/3310=2, 423/2.9=1...(5) H ALA 117 - QB ALA 95 lone 7 99 - 7 - 57/8176=1 H ALA 117 - QB ALA 395 lone 6 99 - 6 - H VAL 77 - QB ALA 395 lone 2 95 - 2 - H VAL 77 - QB ALA 95 lone 2 95 - 2 - Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 4 out of 8 assignments used, quality = 0.93: H LEU 93 + QB ALA 95 OK 60 96 - 63 - 4.6/1728=12, 3.6/1716=11...(15) H LEU 93 + QB ALA 395 OK 60 96 - 63 - 4.6/1728=12, 3.6/1716=11...(15) HE1 HIS 51 + QB ALA 95 OK 33 96 - 35 - 5.3/8174=11, 6.5/1718=10...(8) HE1 HIS 51 + QB ALA 395 OK 33 96 - 35 - 5.3/8174=11, 6.5/1718=10...(7) H LEU 62 - QB ALA 95 OK 17 68 - 25 - 3.7/3310=3, 3309/4.9=2...(9) H LEU 62 - QB ALA 395 OK 15 68 - 23 - 3.7/3310=2, 186/3.5=2...(8) H GLN 64 - QB ALA 95 OK 14 89 - 16 - 4.8/8173=4, 2.9/8166=3...(4) H GLN 64 - QB ALA 395 OK 12 89 - 13 - 4.8/8173=3, 2.9/8166=2...(4) Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 2 out of 4 assignments used, quality = 0.83: H TYR 52 + QB ALA 395 OK 60 100 - 60 - 792=18, 3.6/1718=12...(12) H TYR 52 + QB ALA 95 OK 58 100 - 58 - 792=16, 3.6/1718=12...(13) H GLN 71 - QB ALA 95 lone 3 98 - 3 - H GLN 71 - QB ALA 395 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 = 0.79: H PHE 92 + QB ALA 95 OK 55 98 - 56 - 3.0/1716=13, 426/2.9=9...(17) H PHE 92 + QB ALA 395 OK 55 98 - 56 - 3.0/1716=12, 426/2.9=9...(17) Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 5 out of 18 assignments used, quality = 0.89: QG ARG 108 + QG2 VAL 377 OK 50 98 - 51 - 2.5/1733=10, 2.5/1734=8...(17) QG ARG 108 + QG2 VAL 77 OK 49 98 - 50 - 2.5/1733=10, 2.5/1734=8...(17) HB3 ARG 78 + QG2 VAL 377 OK 31 98 - 32 - 1026/4.2=5, 4.1/1738=4...(12) HB3 ARG 78 + QG2 VAL 77 OK 29 98 - 29 - 4.1/1738=6, 2776/2.1=3...(11) HG3 ARG 70 + QG2 VAL 377 OK 10 98 - 10 - 3.0/1733=1, 1.8/1730=1...(4) HG3 ARG 70 - QG2 VAL 77 poor 10 98 - 10 - 3.0/1733=1, 1.8/1730=1 HB2 LEU 96 - QG2 VAL 377 lone 5 71 - 7 - ~8193=1 HB2 LEU 96 - QG2 VAL 77 lone 5 71 - 7 - ~8193=1 HB3 LEU 68 - QG2 VAL 377 lone 4 100 - 4 - HB3 LEU 68 - QG2 VAL 77 lone 4 100 - 4 - QB ALA 117 - QG2 VAL 377 lone 3 100 - 3 - QB ALA 117 - QG2 VAL 77 lone 3 100 - 3 - HB3 LYS 80 - QG2 VAL 377 lone 2 81 - 2 - HB3 LYS 80 - QG2 VAL 77 lone 2 81 - 2 - 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): 8 out of 28 assignments used, quality = 0.82: HB2 ARG 108 + QG2 VAL 377 OK 30 93 - 32 - 3.9/1733=5, 2.5/1729=5...(12) HB2 ARG 108 + QG2 VAL 77 OK 29 93 - 32 - 3.9/1733=5, 2.5/1729=5...(12) HG2 ARG 78 + QG2 VAL 377 OK 21 85 - 25 - 2.9/1729=3, ~2792=3...(12) HG2 ARG 78 + QG2 VAL 77 OK 20 85 - 23 - 4.9/1738=3, 2.9/1729=3...(11) QB LEU 84 + QG2 VAL 377 OK 15 99 - 15 - 3000/2.1=2, 2998=2...(4) QB LEU 84 + QG2 VAL 77 OK 15 99 - 15 - 3000/2.1=2, 2998=2...(4) HG3 PRO 109 + QG2 VAL 377 OK 12 100 - 12 - 2.3/1731=1, 3681/2.1=1 HG3 PRO 109 + QG2 VAL 77 OK 11 100 - 11 - 2.3/1731=1, 3681/2.1=1 QE MET 83 - QG2 VAL 377 poor 10 73 - 13 - 1638/2.1=6, 1647/4.2=2 QE MET 83 - QG2 VAL 77 poor 9 73 - 13 - 1638/2.1=6, 1647/4.3=1 HB2 LEU 86 - QG2 VAL 377 lone 8 92 - 9 - 2.9/1736=1, 344=1 HB2 LEU 86 - QG2 VAL 77 lone 8 92 - 9 - 2.9/1736=1, 344=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 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 - 5 - HB2 LEU 62 - QG2 VAL 377 lone 4 100 - 4 - HB2 LEU 62 - QG2 VAL 77 lone 4 100 - 4 - QD LYS 80 - QG2 VAL 377 lone 2 99 - 2 - QD LYS 80 - QG2 VAL 77 lone 2 99 - 2 - HG LEU 89 - QG2 VAL 377 lone 1 87 - 2 - HG LEU 89 - QG2 VAL 77 lone 1 87 - 1 - HB2 LEU 45 - QG2 VAL 377 lone 1 99 - 1 - HB2 LEU 45 - QG2 VAL 77 lone 1 99 - 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): 6 out of 32 assignments used, quality = 0.88: QB GLU 76 + QG2 VAL 377 OK 49 100 - 50 - 3.2/1741=11, 3.9/1737=8...(13) QB GLU 76 + QG2 VAL 77 OK 48 100 - 48 - 3.2/1741=10, 3.9/1737=10...(12) QG PRO 75 + QG2 VAL 377 OK 18 99 - 18 - 4.8/1741=7, 2.2/1735=3...(5) HB2 PRO 109 + QG2 VAL 377 OK 17 100 - 18 - 2.3/1730=2, 3689/2.1=2...(7) HB2 PRO 109 + QG2 VAL 77 OK 17 100 - 17 - 2.3/1730=2, 3689/2.1=2...(7) QG PRO 75 + QG2 VAL 77 OK 17 99 - 17 - 4.8/1741=7, 2.2/1735=3...(5) QB ARG 123 - QG2 VAL 377 poor 9 85 - 11 - 4039=2, 3.4/1737=1 QB ARG 123 - QG2 VAL 77 poor 9 85 - 10 - 4039=1, 3.4/1737=1 HB2 ARG 103 - QG2 VAL 377 lone 8 100 - 8 - 3543=1 QB ARG 70 - QG2 VAL 377 lone 8 93 - 8 - 2.5/1729=2, 3.2/1733=2 QB ARG 70 - QG2 VAL 77 lone 8 93 - 8 - 2.5/1729=2, 3.2/1733=2 HB2 ARG 103 - QG2 VAL 77 lone 8 100 - 7 - 3543=1 HB3 PRO 126 - QG2 VAL 377 lone 7 97 - 7 - HB3 PRO 126 - QG2 VAL 77 lone 6 97 - 6 - HB3 GLU 60 - QG2 VAL 377 lone 5 96 - 5 - 3.0/2777=2 HB3 GLU 60 - QG2 VAL 77 lone 4 96 - 5 - 3.0/2777=2 HB3 PRO 98 - QG2 VAL 377 lone 3 100 - 3 - HB3 PRO 98 - QG2 VAL 77 lone 3 100 - 3 - HB2 GLU 113 - QG2 VAL 77 lone 2 73 - 3 - HB2 GLU 113 - QG2 VAL 377 lone 2 73 - 3 - HG LEU 93 - QG2 VAL 377 lone 2 100 - 2 - HG LEU 93 - QG2 VAL 77 lone 2 100 - 2 - HB VAL 104 - QG2 VAL 377 lone 2 65 - 3 - HB VAL 104 - QG2 VAL 77 lone 2 65 - 3 - HB2 GLU 53 - QG2 VAL 377 lone 1 85 - 2 - HB2 GLU 53 - QG2 VAL 77 lone 1 85 - 2 - QB GLN 82 - QG2 VAL 377 lone 1 99 - 1 - QB GLN 82 - QG2 VAL 77 lone 1 99 - 1 - HB2 GLU 81 - QG2 VAL 377 lone 1 81 - 1 - HB2 GLU 81 - QG2 VAL 77 lone 1 81 - 1 - 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 39 90 - 43 - 269=6, 3.0/670=5...(18) HB2 MET 83 - QG2 VAL 377 lone 7 95 - 8 - 3.0/2975=1, 2778/2.1=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 5 96 - 5 - HG3 PRO 58 - QG2 VAL 77 lone 5 96 - 5 - HG3 GLU 113 - QG2 VAL 77 lone 1 89 - 1 - HG3 GLU 113 - QG2 VAL 377 lone 1 89 - 1 - HG2 PRO 98 - QG2 VAL 377 lone 1 83 - 1 - HG2 PRO 98 - QG2 VAL 77 lone 1 83 - 1 - HG3 GLU 41 - QG2 VAL 377 lone 1 95 - 1 - HG3 GLU 41 - QG2 VAL 77 lone 1 95 - 1 - HG3 GLU 81 - QG2 VAL 377 lone 1 95 - 1 - HG3 GLU 81 - 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 = 0.73: HD3 ARG 108 + QG2 VAL 377 OK 48 100 - 49 - 1.8/1734=12, 2.5/1729=9...(11) HD3 ARG 108 + QG2 VAL 77 OK 48 100 - 48 - 1.8/1734=12, 2.5/1729=9...(11) HD3 ARG 70 - QG2 VAL 377 lone 7 76 - 10 - 3.0/1729=2, 8201/2.1=1 HD3 ARG 70 - QG2 VAL 77 lone 7 76 - 9 - 3.0/1729=2, 8201/2.1=1 HA CYS 69 - QG2 VAL 377 lone 1 71 - 1 - HA CYS 69 - QG2 VAL 77 lone 1 71 - 1 - Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 4 out of 8 assignments used, quality = 0.85: HD2 ARG 108 + QG2 VAL 377 OK 56 100 - 56 - 1.8/1733=18, 2.5/1729=10...(13) HD2 ARG 108 + QG2 VAL 77 OK 55 100 - 55 - 1.8/1733=18, 2.5/1729=10...(13) HB2 PHE 47 + QG2 VAL 377 OK 13 100 - 13 - 4.2/1739=3, ~2761=2...(4) HB2 PHE 47 + QG2 VAL 77 OK 13 100 - 13 - 4.2/1739=3, ~2761=2...(4) HB2 PHE 50 - QG2 VAL 377 lone 7 89 - 7 - ~2771=5 HB2 PHE 50 - QG2 VAL 77 lone 7 89 - 7 - ~2771=5 QD ARG 46 - QG2 VAL 377 lone 1 78 - 1 - QD ARG 46 - QG2 VAL 77 lone 1 78 - 1 - Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 8 out of 16 assignments used, quality = 0.85: HD2 PRO 75 + QG2 VAL 377 OK 33 99 - 34 - 4.8/1739=8, 3.6/2694=5...(9) HD2 PRO 75 + QG2 VAL 77 OK 32 99 - 33 - 4.8/1739=8, 3.6/2694=5...(9) HB3 SER 79 + QG2 VAL 377 OK 23 97 - 23 - 3.6/2766=10, 301/4.2=4...(8) HB3 SER 79 + QG2 VAL 77 OK 22 97 - 23 - 3.6/2766=9, 301/4.3=4...(7) HA PHE 92 + QG2 VAL 377 OK 14 93 - 15 - 3231=4, ~2769=3...(5) HA PHE 92 + QG2 VAL 77 OK 13 93 - 14 - 3231=4, ~2769=3...(5) HA ILE 100 + QG2 VAL 377 OK 13 100 - 13 - 304/4.0=1 HA ILE 100 + QG2 VAL 77 OK 13 100 - 13 - 304/4.0=1 HA PRO 112 - QG2 VAL 77 poor 8 65 - 12 - 3.5/1272=2, 3743/2.1=1 HA PRO 112 - QG2 VAL 377 poor 8 65 - 12 - 3.5/1272=2, 3743/2.1=1 HB3 SER 111 - QG2 VAL 377 lone 5 95 - 6 - HB3 SER 111 - QG2 VAL 77 lone 5 95 - 6 - HA ARG 46 - QG2 VAL 377 lone 2 68 - 3 - HA ARG 46 - QG2 VAL 77 lone 2 68 - 3 - HA GLN 71 - QG2 VAL 377 lone 2 63 - 3 - HA GLN 71 - QG2 VAL 77 lone 2 63 - 3 - Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 4 out of 16 assignments used, quality = 0.89: HA GLU 76 + QG2 VAL 377 OK 58 99 - 58 - 3.0/1741=16, 3.6/1737=12...(13) HA GLU 76 + QG2 VAL 77 OK 55 99 - 56 - 3.6/1737=16, 3.0/1741=16...(12) HA LEU 86 + QG2 VAL 377 OK 23 97 - 23 - 3087/4.0=3, ~1093=2...(11) HA LEU 86 + QG2 VAL 77 OK 23 97 - 23 - 3087/4.0=3, ~1093=3...(11) HA ARG 103 - QG2 VAL 377 lone 9 87 - 10 - 3.0/1731=1, 3087/4.0=1 HA ARG 103 - QG2 VAL 77 lone 8 87 - 9 - 3.0/1731=1, 3087/4.0=1 HA GLU 67 - QG2 VAL 377 lone 5 96 - 6 - 4.1/2777=2 HA GLU 67 - QG2 VAL 77 lone 5 96 - 5 - 4.1/2777=2 HA2 GLY 57 - QG2 VAL 377 lone 5 99 - 5 - 950/3.2=1 HA2 GLY 57 - QG2 VAL 77 lone 5 99 - 5 - 950/3.2=1 HA GLU 60 - QG2 VAL 377 lone 5 76 - 6 - 4.2/2777=2, 3.6/1737=2 HA GLU 60 - QG2 VAL 77 lone 5 76 - 6 - 4.2/2777=2, 3.6/1737=2 HA LEU 118 - QG2 VAL 377 lone 5 99 - 5 - HA LEU 118 - QG2 VAL 77 lone 5 99 - 5 - HA3 GLY 39 - QG2 VAL 377 lone 1 97 - 1 - HA3 GLY 39 - QG2 VAL 77 lone 1 97 - 1 - Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A): 2 out of 10 assignments used, quality = 0.87: H VAL 77 + QG2 VAL 77 OK 70 99 - 71 - 4.0=45, 1016/2.1=13...(11) H VAL 77 + QG2 VAL 377 OK 56 99 - 57 - 1028=10, 1016/2.1=9...(17) H ARG 123 - QG2 VAL 377 lone 8 90 - 9 - 2774/2.1=1, 2763/2.1=1 H ARG 123 - QG2 VAL 77 lone 8 90 - 8 - 2774/2.1=1 H ALA 61 - QG2 VAL 377 lone 7 100 - 7 - 295/4.2=1, 2763/2.1=1 H ALA 61 - QG2 VAL 77 lone 7 100 - 7 - 295/4.3=1, 2763/2.1=1 H GLY 94 - QG2 VAL 377 lone 2 95 - 2 - H GLY 94 - QG2 VAL 77 lone 2 95 - 2 - 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): 6 out of 10 assignments used, quality = 0.92: H ARG 78 + QG2 VAL 77 OK 67 93 - 72 - 4.3=51, 1024/2.1=13...(11) H ARG 78 + QG2 VAL 377 OK 47 93 - 51 - 1024/2.1=9, 295/4.0=8...(13) H ARG 108 + QG2 VAL 377 OK 20 73 - 28 - 4.2/1729=4, 6.2/1733=4...(9) H ARG 108 + QG2 VAL 77 OK 20 73 - 27 - 4.2/1729=4, 6.2/1733=3...(9) H LEU 84 + QG2 VAL 377 OK 17 99 - 17 - 1078/2.1=3, 2764/2.1=2...(6) H LEU 84 + QG2 VAL 77 OK 17 99 - 17 - 1078/2.1=3, 2764/2.1=2...(6) H CYS 49 - QG2 VAL 377 lone 5 95 - 5 - 4.6/1739=2 H CYS 49 - QG2 VAL 77 lone 5 95 - 5 - 4.6/1739=2 H GLY 106 - QG2 VAL 377 lone 3 68 - 4 - H GLY 106 - QG2 VAL 77 lone 3 68 - 4 - Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 4.73 A): 4 out of 4 assignments used, quality = 0.60: H ARG 74 + QG2 VAL 377 OK 27 98 - 27 - 1004=6, 4.8/1735=4...(8) H ARG 74 + QG2 VAL 77 OK 27 98 - 27 - 1004=6, 4.8/1735=4...(10) H ARG 48 + QG2 VAL 377 OK 13 97 - 14 - 4.2/1734=3, 135/4.2=2, 3.6/670=1 H ARG 48 + QG2 VAL 77 OK 13 97 - 13 - 4.2/1734=3, 135/4.3=2, 3.6/670=1 Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.24 A): 2 out of 2 assignments used, quality = 0.87: H GLU 76 + QG2 VAL 377 OK 65 100 - 66 - 294/4.0=15, 2770/2.1=14...(16) H GLU 76 + QG2 VAL 77 OK 62 100 - 62 - 294/4.0=16, 2770/2.1=13...(16) 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...(56) ?HB3 LEU 73 - QD2 LEU 96 OK 23 76 - 30 - 911/3.1=3, 905/3.1=2...(7) ?HB3 LEU 73 - QD2 LEU 396 OK 23 76 - 30 - 911/3.1=3, 905/3.1=3...(7) 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 95 98 - 97 - 3.1=94, 3.0/931=7...(10) HB3 LEU 96 + QD2 LEU 396 OK 81 98 - 83 - 3.1/3314=10, 1.8/910=9...(40) QG2 ILE 100 + QD2 LEU 96 OK 66 97 - 68 - 3465=20, 1609/2.1=13...(22) QG2 ILE 100 + QD2 LEU 396 OK 65 97 - 67 - 3465=20, 1609/2.1=13...(20) QG1 VAL 88 - QD2 LEU 96 OK 28 100 - 28 - 8193/2.1=9, 2.1/1744=4...(8) QG1 VAL 88 - QD2 LEU 396 OK 28 100 - 28 - 8193/2.1=9, 2.1/1744=4...(8) QD1 LEU 93 - QD2 LEU 396 OK 18 73 - 25 - ~3318=5, 4.0/3260=5...(8) QD1 LEU 93 - QD2 LEU 96 OK 18 73 - 25 - ~3318=5, 4.0/3260=5...(8) QG1 VAL 77 - QD2 LEU 96 lone 8 99 - 8 - 8193/2.1=3 QG1 VAL 77 - QD2 LEU 396 lone 8 99 - 8 - 8193/2.1=3 QD2 LEU 118 - QD2 LEU 96 lone 6 100 - 6 - QD2 LEU 118 - QD2 LEU 396 lone 5 100 - 5 - QG2 VAL 77 - QD2 LEU 96 lone 4 71 - 6 - ~8193=1 QG2 VAL 77 - QD2 LEU 396 lone 4 71 - 6 - ~8193=1 QD1 LEU 118 - QD2 LEU 96 lone 4 81 - 4 - QD1 LEU 118 - QD2 LEU 396 lone 3 81 - 4 - ?HB3 LEU 73 - QD2 LEU 96 lone 2 100 - 2 - ?HB3 LEU 73 - QD2 LEU 396 lone 2 100 - 2 - QD2 LEU 86 - QD2 LEU 96 lone 1 81 - 2 - QD2 LEU 86 - QD2 LEU 396 lone 1 81 - 2 - Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 3 out of 6 assignments used, quality = 0.94: QG1 VAL 119 + QD2 LEU 96 OK 72 100 - 72 - 3949=25, 2.1/1753=16...(19) QG1 VAL 119 + QD2 LEU 396 OK 71 100 - 72 - 3949=25, 2.1/1753=16...(19) QG2 VAL 88 + QD2 LEU 96 OK 30 92 - 33 - ~8193=6, 3319/2.1=4...(14) QG2 VAL 88 - QD2 LEU 396 OK 30 92 - 33 - ~8193=6, 3319/2.1=4...(14) ?HB3 LEU 73 - QD2 LEU 396 lone 3 99 - 3 - ?HB3 LEU 73 - QD2 LEU 96 lone 3 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 81 97 - 83 - 2.1/3314=16, 932=15...(30) QB ALA 61 - QD2 LEU 96 OK 26 98 - 26 - 8145/153=4, 8146/167=4...(7) QB ALA 61 - QD2 LEU 396 OK 25 98 - 25 - 8145/153=4, 8146/167=4...(7) QB ARG 66 - QD2 LEU 396 poor 10 76 - 13 - 3322/2.1=1, ~8155=1, 909/3.1=1 QB ARG 66 - QD2 LEU 96 poor 10 76 - 13 - 3322/2.1=1, ~8155=1 HB3 PRO 109 - QD2 LEU 396 lone 6 100 - 6 - HB3 PRO 109 - QD2 LEU 96 lone 6 100 - 6 - HB3 PRO 112 - QD2 LEU 96 lone 6 73 - 8 - HB3 PRO 112 - QD2 LEU 396 lone 6 73 - 8 - HB2 LYS 80 - QD2 LEU 396 lone 3 97 - 3 - HB2 LYS 80 - QD2 LEU 96 lone 3 97 - 3 - HB2 ARG 124 - QD2 LEU 96 lone 3 95 - 3 - HB2 ARG 124 - QD2 LEU 396 lone 3 95 - 3 - Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 5 out of 24 assignments used, quality = 1.00: HB2 GLN 101 + QD2 LEU 396 OK 84 100 - 85 - 3.0/1752=12, 3506/2.1=10...(34) HB2 GLN 101 + QD2 LEU 96 OK 84 100 - 84 - 3.0/1752=12, 3506/2.1=10...(34) HG3 GLN 101 + QD2 LEU 396 OK 81 99 - 82 - 4092/2.1=12, 1.8/3505=10...(32) HG3 GLN 101 + QD2 LEU 96 OK 81 99 - 82 - 4092/2.1=12, 1.8/3505=10...(31) HB3 PRO 97 + QD2 LEU 396 OK 49 68 - 72 - 3.0/3414=15, 3.0/3413=15...(24) HB3 PRO 97 - QD2 LEU 96 OK 40 68 - 58 - 3.0/3414=16, 3.0/3413=16...(14) HB3 PRO 58 - QD2 LEU 96 OK 37 93 - 40 - 2173/8182=3, ~3324=2...(22) HB3 PRO 58 - QD2 LEU 396 OK 37 93 - 40 - ~3324=2, ~8242=2...(23) HB2 GLU 125 - QD2 LEU 396 OK 16 100 - 16 - 1.8/4064=3, 4060=2...(5) HB2 GLU 125 - QD2 LEU 96 OK 16 100 - 16 - 1.8/4064=3, 4060=2...(5) QB GLU 99 - QD2 LEU 96 OK 13 92 - 15 - 4.0/284=7 QB GLU 99 - QD2 LEU 396 OK 13 92 - 14 - 4.0/284=7 HG LEU 68 - QD2 LEU 96 poor 10 81 - 12 - 3.7/8180=1, 1527/3.1=1 HG LEU 68 - QD2 LEU 396 poor 10 81 - 12 - 3.7/8180=1, 1527/3.1=1 QB PRO 75 - QD2 LEU 396 poor 8 63 - 13 - 2696/2.1=3, ~2692=3...(6) QB PRO 75 - QD2 LEU 96 poor 8 63 - 13 - 2696/2.1=3, ~2692=3...(6) QG PRO 126 - QD2 LEU 96 lone 6 99 - 6 - QG PRO 126 - QD2 LEU 396 lone 6 99 - 6 - HB2 GLU 41 - QD2 LEU 96 lone 5 98 - 5 - HB2 GLU 41 - QD2 LEU 396 lone 5 98 - 5 - QG PRO 38 - QD2 LEU 96 lone 2 92 - 2 - QG PRO 38 - QD2 LEU 396 lone 2 92 - 2 - HB3 PRO 38 - QD2 LEU 96 lone 2 85 - 2 - HB3 PRO 38 - QD2 LEU 396 lone 2 85 - 2 - Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 4 out of 18 assignments used, quality = 0.96: HG2 PRO 97 + QD2 LEU 396 OK 72 85 - 85 - 2.3/3414=19, 2.3/3413=19...(33) HG2 PRO 97 + QD2 LEU 96 OK 64 85 - 75 - 2.3/3414=20, 2.3/3413=19...(30) HB VAL 88 + QD2 LEU 396 OK 37 83 - 44 - ~8193=10, 2.1/1744=7...(15) HB VAL 88 + QD2 LEU 96 OK 37 83 - 44 - ~8193=10, 2.1/1744=7...(15) QG GLU 125 - QD2 LEU 396 OK 17 100 - 17 - 2.5/4064=3, 2.5/4060=3...(5) QG GLU 125 - QD2 LEU 96 OK 17 100 - 17 - 2.5/4064=3, 2.5/4060=3...(5) QB GLN 107 - QD2 LEU 96 OK 16 100 - 16 - ~3619=10, 3615/3.1=2, ~3618=1 QB GLN 107 - QD2 LEU 396 OK 16 100 - 16 - ~3619=10, 3615/3.1=2, ~3618=1 HB2 GLN 64 - QD2 LEU 96 OK 14 83 - 17 - 4.6/3348=13 HB2 GLN 64 - QD2 LEU 396 OK 14 83 - 17 - 4.6/3348=13 HB2 PRO 126 - QD2 LEU 96 lone 7 98 - 7 - HB2 PRO 126 - QD2 LEU 396 lone 7 98 - 7 - HG2 GLU 41 - QD2 LEU 96 lone 6 95 - 6 - HG2 GLU 41 - QD2 LEU 396 lone 6 95 - 6 - HB2 LEU 87 - QD2 LEU 96 lone 4 73 - 6 - 8172/3311=1, 8172/3311=1 HB2 LEU 87 - QD2 LEU 396 lone 4 73 - 6 - 8172/3311=1, 8172/3311=1 HG3 GLU 76 - QD2 LEU 96 lone 2 85 - 2 - HG3 GLU 76 - QD2 LEU 396 lone 2 85 - 2 - Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 4 out of 10 assignments used, quality = 0.94: QB TYR 52 + QD2 LEU 396 OK 77 100 - 77 - 2.1/252=27, 2060=22...(20) QB TYR 52 + QD2 LEU 96 OK 67 100 - 67 - 2.1/252=19, 2060=18...(20) HD3 ARG 78 + QD2 LEU 96 OK 13 95 - 14 - 3343/3.7=2, 2800/3.1=1 HD3 ARG 78 + QD2 LEU 396 OK 13 95 - 13 - 3343/4.0=2, 2800/3.1=1 HB3 TRP 72 - QD2 LEU 96 lone 5 78 - 6 - HB3 TRP 72 - QD2 LEU 396 lone 5 78 - 6 - HB2 ASP 120 - QD2 LEU 96 lone 4 85 - 5 - 1491/1753=2, 1491/1753=1 HB2 ASP 120 - QD2 LEU 396 lone 4 85 - 5 - 1491/1753=2, 1491/1753=1 HB2 ASP 37 - QD2 LEU 96 lone 3 99 - 3 - HB2 ASP 37 - QD2 LEU 396 lone 3 99 - 3 - Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 3 out of 26 assignments used, quality = 0.97: HD2 PRO 97 + QD2 LEU 396 OK 77 93 - 83 - 3413=16, 1.8/3414=15...(34) HD2 PRO 97 + QD2 LEU 96 OK 75 93 - 81 - 4.7=50, 1.8/3414=16...(23) HA VAL 104 + QD2 LEU 96 OK 45 99 - 45 - 2.3/3592=14, ~3591=8...(11) HA VAL 104 - QD2 LEU 396 OK 44 99 - 45 - 2.3/3592=14, ~3591=8...(10) HA3 GLY 94 - QD2 LEU 396 OK 34 90 - 38 - 3.6/1112=9, 4.9/3311=7...(10) HA3 GLY 94 - QD2 LEU 96 OK 34 90 - 37 - 3.6/1112=8, 4.9/3311=7...(10) HD3 PRO 58 - QD2 LEU 96 OK 31 97 - 32 - 8242/3.1=4, 2160/8182=3...(13) HD3 PRO 58 - QD2 LEU 396 OK 30 97 - 31 - 8242/3.1=4, 2161/252=2...(13) HA ARG 66 - QD2 LEU 396 OK 20 100 - 20 - 8155/2.1=4, 182/2.1=2...(4) HA ARG 66 - QD2 LEU 96 OK 19 100 - 19 - 8155/2.1=4, 182/2.1=2 HA GLU 113 - QD2 LEU 96 OK 18 99 - 18 - 8155/2.1=9, 8155/3314=2 HA GLU 113 - QD2 LEU 396 OK 17 99 - 18 - 8155/2.1=9, 8155/3314=2 HD3 PRO 112 - QD2 LEU 96 OK 12 100 - 12 - HD3 PRO 112 - QD2 LEU 396 OK 12 100 - 12 - HA GLU 54 - QD2 LEU 96 poor 8 65 - 12 - 2183/8182=3, 2184/8183=3...(4) HA LEU 62 - QD2 LEU 96 lone 7 76 - 9 - ~3357=2 HA LEU 62 - QD2 LEU 396 lone 7 76 - 9 - ~3357=2 HD2 PRO 126 - QD2 LEU 96 lone 7 87 - 7 - 4.8/4064=1, 4.8/4060=1 HD2 PRO 126 - QD2 LEU 396 lone 7 87 - 7 - 4.8/4064=1, 4.8/4060=1 HA GLU 54 - QD2 LEU 396 lone 7 65 - 10 - 2183/240=2, 2184/252=2...(4) HA LYS 80 - QD2 LEU 396 lone 5 93 - 5 - HA LYS 80 - QD2 LEU 96 lone 5 93 - 5 - HA2 GLY 110 - QD2 LEU 96 lone 2 92 - 2 - HA2 GLY 110 - QD2 LEU 396 lone 2 92 - 2 - HA GLU 81 - QD2 LEU 96 lone 0 60 - 1 - HA GLU 81 - QD2 LEU 396 lone 0 60 - 1 - Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A): 2 out of 2 assignments used, quality = 0.99: HA GLN 101 + QD2 LEU 396 OK 92 99 - 93 - 3331/2.1=24, 3502=21...(43) HA GLN 101 + QD2 LEU 96 OK 92 99 - 93 - 3331/2.1=23, 3502=21...(43) Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.91: QD2 LEU 96 + QG2 VAL 419 OK 69 100 - 69 - 3949/2.1=18, 2.1/1754=15...(23) QD2 LEU 96 + QG2 VAL 119 OK 69 100 - 69 - 3949/2.1=18, 2.1/1754=15...(22) Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 2 out of 4 assignments used, quality = 0.84: QD1 LEU 96 + QG2 VAL 419 OK 60 95 - 64 - 2.1/1753=17, 3319/2.1=12...(22) QD1 LEU 96 + QG2 VAL 119 OK 60 95 - 63 - 2.1/1753=17, 3319/2.1=12...(21) ?HB3 LEU 73 - QG2 VAL 419 poor 8 78 - 10 - 8238/2.1=2, 1314/4.0=2 ?HB3 LEU 73 - QG2 VAL 119 lone 8 78 - 10 - 8238/2.1=2, 1314/4.0=2 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 61 100 - 61 - 550=12, 549/2.1=9...(17) HG2 PRO 58 - QG2 VAL 419 OK 29 100 - 30 - 2.3/1758=4, 2.3/2140=4...(8) HG2 PRO 58 - QG2 VAL 119 OK 29 100 - 29 - 2.3/1758=4, 2.3/2140=4...(8) HB2 PRO 38 - QG2 VAL 419 OK 20 100 - 21 - ~3962=5, 2.9/1759=3...(10) HB2 PRO 38 - QG2 VAL 119 OK 20 100 - 20 - ~3962=5, 2.9/1759=2...(10) HG2 PRO 97 - QG2 VAL 419 lone 8 87 - 9 - 2.3/1758=2 HG2 PRO 97 - QG2 VAL 119 lone 7 87 - 9 - 2.3/1758=2 QG GLU 54 - QG2 VAL 419 lone 7 100 - 7 - 2190/8189=1 QG GLU 54 - QG2 VAL 119 lone 7 100 - 7 - 2190/8189=1 HG3 GLU 67 - QG2 VAL 419 lone 7 96 - 7 - HG3 GLU 67 - QG2 VAL 119 lone 7 96 - 7 - HB2 LEU 89 - QG2 VAL 419 lone 5 100 - 5 - HB2 LEU 89 - QG2 VAL 119 lone 5 100 - 5 - HG3 GLU 114 - QG2 VAL 419 lone 4 100 - 4 - HG3 GLU 114 - QG2 VAL 119 lone 4 100 - 4 - HB2 GLN 64 - QG2 VAL 419 lone 2 89 - 3 - HB2 GLN 64 - QG2 VAL 119 lone 2 89 - 3 - HG2 PRO 40 - QG2 VAL 419 lone 2 100 - 2 - HG2 PRO 40 - QG2 VAL 119 lone 2 100 - 2 - HG3 GLU 85 - QG2 VAL 419 lone 2 99 - 2 - HG3 GLU 85 - QG2 VAL 119 lone 2 99 - 2 - 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 = 0.52: QD ARG 123 + QG2 VAL 419 OK 31 85 - 36 - 4025=18, 4028/2.1=8...(9) QD ARG 123 + QG2 VAL 119 OK 31 85 - 36 - 4025=18, 4028/2.1=8...(9) HB2 TRP 72 - QG2 VAL 419 lone 3 83 - 4 - 1.8/3957=1 HB2 TRP 72 - QG2 VAL 119 lone 3 83 - 4 - 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 64 89 - 72 - 546=16, 3958/2.1=12...(26) Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 6 out of 24 assignments used, quality = 0.87: HD3 PRO 58 + QG2 VAL 419 OK 43 93 - 46 - 2156=8, 1.8/1760=6...(18) HD3 PRO 58 + QG2 VAL 119 OK 43 93 - 46 - 2156=8, 1.8/1760=6...(18) HD2 PRO 97 + QG2 VAL 419 OK 28 97 - 29 - 4.7/1753=10, 4.7/1754=9...(9) HD2 PRO 97 + QG2 VAL 119 OK 28 97 - 29 - 4.7/1753=10, 4.7/1754=9...(9) HA GLU 54 + QG2 VAL 419 OK 13 100 - 13 - 2183/8189=3, 2183/238=2...(6) HA GLU 54 + QG2 VAL 119 OK 13 100 - 13 - 2183/8189=3, 2183/238=2...(6) HA ARG 66 - QG2 VAL 419 poor 7 60 - 12 - 2.5/3956=1, 3.6/956=1...(5) HA ARG 66 - QG2 VAL 119 poor 7 60 - 12 - 2.5/3956=1, 3.6/956=1...(5) HD3 PRO 98 - QG2 VAL 419 lone 4 99 - 4 - HD3 PRO 98 - QG2 VAL 119 lone 4 99 - 4 - HD3 PRO 112 - QG2 VAL 119 lone 3 76 - 3 - HD2 PRO 40 - QG2 VAL 419 lone 2 90 - 3 - HD3 PRO 112 - QG2 VAL 419 lone 2 76 - 3 - HD2 PRO 40 - QG2 VAL 119 lone 2 90 - 3 - HD2 PRO 126 - QG2 VAL 419 lone 2 99 - 2 - HD2 PRO 126 - QG2 VAL 119 lone 2 99 - 2 - HA ARG 48 - QG2 VAL 419 lone 2 100 - 2 - HA ARG 48 - QG2 VAL 119 lone 2 100 - 2 - HA GLU 81 - QG2 VAL 119 lone 1 100 - 1 - HA GLU 81 - QG2 VAL 419 lone 1 100 - 1 - HA2 GLY 110 - QG2 VAL 419 lone 1 97 - 1 - HA2 GLY 110 - QG2 VAL 119 lone 1 97 - 1 - QA GLY 128 - QG2 VAL 119 lone 0 98 - 0 - QA GLY 128 - QG2 VAL 419 lone 0 98 - 0 - Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 6 out of 12 assignments used, quality = 0.82: QD PRO 38 + QG2 VAL 419 OK 31 89 - 35 - 3960/2.1=8, ~3962=8...(11) QD PRO 38 + QG2 VAL 119 OK 31 89 - 35 - 3960/2.1=8, ~3962=8...(11) HA ALA 116 + QG2 VAL 419 OK 24 93 - 25 - 3883/2.1=7, 3960/2.1=5...(6) HA ALA 116 + QG2 VAL 119 OK 23 93 - 24 - 3883/2.1=7, 3960/2.1=5...(6) HA LEU 65 + QG2 VAL 419 OK 20 99 - 20 - 3959/2.1=3, 166=3...(8) HA LEU 65 + QG2 VAL 119 OK 19 99 - 19 - 3959/2.1=3, 166=3...(7) HA ALA 115 - QG2 VAL 419 poor 9 68 - 13 - 3883/2.1=4, 3.6/980=2...(5) HA ALA 115 - QG2 VAL 119 poor 8 68 - 12 - 3883/2.1=3, 3.6/980=2...(5) HA LEU 89 - QG2 VAL 419 lone 7 71 - 10 - 3960/2.1=2, 3959/2.1=2 HA LEU 89 - QG2 VAL 119 lone 7 71 - 9 - 3960/2.1=2, 3959/2.1=2 HD2 PRO 98 - QG2 VAL 419 lone 4 95 - 5 - HD2 PRO 98 - QG2 VAL 119 lone 4 95 - 5 - Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 6 out of 18 assignments used, quality = 0.94: HD2 PRO 58 + QG2 VAL 419 OK 50 99 - 50 - 1.8/1758=8, 2145=8...(16) HD2 PRO 58 + QG2 VAL 119 OK 50 99 - 50 - 1.8/1758=8, 2145=8...(16) HA LEU 96 + QG2 VAL 419 OK 33 85 - 39 - 3.7/1753=15, 3.7/1754=13...(7) HA LEU 96 + QG2 VAL 119 OK 33 85 - 38 - 3.7/1753=15, 3.7/1754=13...(7) HA TYR 52 + QG2 VAL 119 OK 27 90 - 29 - 3.7/250=9, 5.7/8189=8...(6) HA TYR 52 + QG2 VAL 419 OK 26 90 - 29 - 3.7/250=9, 5.7/8189=8...(6) HA GLU 114 - QG2 VAL 119 OK 14 100 - 14 - 3881/2.1=5, 3.0/8191=2, ~8239=2 HA GLU 114 - QG2 VAL 419 OK 13 100 - 13 - 3881/2.1=5, 3.0/8191=2, ~8239=2 HA GLU 85 - QG2 VAL 419 lone 5 96 - 5 - HA GLU 85 - QG2 VAL 119 lone 5 96 - 5 - HA LEU 68 - QG2 VAL 119 lone 5 87 - 5 - HA LEU 68 - QG2 VAL 419 lone 5 87 - 5 - HA ALA 42 - QG2 VAL 119 lone 4 68 - 6 - 3.6/8191=2, 5.0/1633=2 HA ALA 42 - QG2 VAL 419 lone 4 68 - 5 - 3.6/8191=2, 5.0/1633=2 HA2 GLY 39 - QG2 VAL 419 lone 2 76 - 3 - HA2 GLY 39 - QG2 VAL 119 lone 2 76 - 3 - HA ALA 63 - QG2 VAL 119 lone 1 90 - 2 - HA ALA 63 - QG2 VAL 419 lone 1 90 - 2 - Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 2 out of 4 assignments used, quality = 0.79: HA ASP 120 + QG2 VAL 419 OK 56 89 - 64 - 3.0/806=12, 626/4.0=10...(18) HA ASP 120 + QG2 VAL 119 OK 52 89 - 58 - 3.0/806=15, ~807=9...(16) HA GLU 125 - QG2 VAL 419 lone 3 98 - 3 - HA GLU 125 - QG2 VAL 119 lone 3 98 - 3 - 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 = 0.89: HB THR 56 + QG2 THR 56 OK 81 81 - 100 - 2.1=100 HB THR 56 + QG2 THR 356 OK 28 81 - 35 - 114=8, 3.0/111=6...(11) HA ALA 61 + QG2 THR 356 OK 12 100 - 12 - 2.1/1768=5, 3.0/894=3 HA ALA 61 + QG2 THR 56 OK 11 100 - 11 - 2.1/1768=4, 3.0/894=2 HA LEU 122 - QG2 THR 356 lone 3 100 - 3 - HA LEU 122 - QG2 THR 56 lone 3 100 - 3 - HA ARG 108 - QG2 THR 56 lone 1 100 - 1 - HA ARG 108 - QG2 THR 356 lone 1 100 - 1 - HB2 SER 111 - QG2 THR 56 lone 1 100 - 1 - HB2 SER 111 - QG2 THR 356 lone 1 100 - 1 - HA ARG 123 - QG2 THR 56 lone 1 92 - 1 - HA ARG 123 - QG2 THR 356 lone 1 92 - 1 - HA GLN 107 - QG2 THR 356 lone 0 90 - 0 - HA GLN 107 - QG2 THR 56 lone 0 90 - 0 - Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A): 8 out of 22 assignments used, quality = 0.95: HA GLU 54 + QG2 THR 56 OK 61 100 - 61 - 2185/4.3=12, 2186/4.0=12...(19) HA GLU 54 + QG2 THR 356 OK 60 100 - 60 - 2185/4.3=11, 2186/4.0=11...(19) HD3 PRO 58 + QG2 THR 56 OK 29 81 - 37 - 4.8/827=19, 2111/3.2=2...(10) HD3 PRO 58 + QG2 THR 356 OK 24 81 - 30 - 4.8/827=7, 821/4.3=4...(11) HD2 PRO 97 + QG2 THR 56 OK 13 87 - 16 - 3423/1769=2, 3423/236=2...(7) HD2 PRO 97 + QG2 THR 356 OK 13 87 - 16 - 3423/1769=2, 3423/236=2...(7) HD3 PRO 98 + QG2 THR 56 OK 10 100 - 10 - 2111/3.2=1, 813/4.0=1 HD3 PRO 98 + QG2 THR 356 OK 10 100 - 10 - 813/4.0=1, 2111/3.2=1 HA GLU 81 - QG2 THR 56 lone 7 100 - 7 - 3.0/2233=1 HA GLU 81 - QG2 THR 356 lone 7 100 - 7 - 3.0/2233=1 HD3 PRO 112 - QG2 THR 56 lone 5 57 - 9 - 3.0/1768=2, ~2110=1 HD3 PRO 112 - QG2 THR 356 lone 5 57 - 9 - 3.0/1768=2, ~2110=1 HD2 PRO 40 - QG2 THR 56 lone 5 98 - 5 - HD2 PRO 40 - QG2 THR 356 lone 5 98 - 5 - HA ARG 48 - QG2 THR 56 lone 5 100 - 4 - HA ARG 48 - QG2 THR 356 lone 5 100 - 4 - HD2 PRO 126 - QG2 THR 356 lone 5 93 - 5 - 821/4.3=1 HD2 PRO 126 - QG2 THR 56 lone 4 93 - 5 - HA2 GLY 110 - QG2 THR 56 lone 4 89 - 4 - HA2 GLY 110 - QG2 THR 356 lone 4 89 - 4 - QA GLY 128 - QG2 THR 56 lone 2 100 - 2 - QA GLY 128 - QG2 THR 356 lone 2 100 - 2 - Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 2 out of 18 assignments used, quality = 0.73: HG3 GLU 60 + QG2 THR 356 OK 48 81 - 60 - 2229=12, 1.8/2231=12...(17) HG3 GLU 60 + QG2 THR 56 OK 47 81 - 59 - 2229=12, 1.8/2231=11...(17) HB2 PRO 58 - QG2 THR 56 lone 8 87 - 9 - 3.0/1764=2, 2168/1769=1...(4) HB2 PRO 58 - QG2 THR 356 lone 7 87 - 9 - 3.0/1764=1, 2168/1769=1...(4) HG2 GLU 67 - QG2 THR 356 lone 7 100 - 7 - 2105/2.1=2 HG2 GLU 67 - QG2 THR 56 lone 7 100 - 7 - 2105/2.1=2 HG2 GLN 101 - QG2 THR 356 lone 3 100 - 3 - HG2 GLN 101 - QG2 THR 56 lone 3 100 - 3 - HB2 PRO 98 - QG2 THR 56 lone 2 73 - 3 - HB2 PRO 98 - QG2 THR 356 lone 2 73 - 3 - HG2 GLU 76 - QG2 THR 356 lone 2 96 - 2 - HG2 GLU 76 - QG2 THR 56 lone 2 96 - 2 - HG2 GLU 114 - QG2 THR 356 lone 2 92 - 2 - HG2 GLU 114 - QG2 THR 56 lone 2 92 - 2 - QG GLN 105 - QG2 THR 356 lone 1 71 - 2 - QG GLN 105 - QG2 THR 56 lone 1 71 - 2 - HG2 GLU 85 - QG2 THR 356 lone 1 92 - 1 - HG2 GLU 85 - QG2 THR 56 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 = 0.94: QG GLU 53 + QG2 THR 356 OK 59 100 - 59 - 2078=15, 2.5/2081=9...(20) QG GLU 53 + QG2 THR 56 OK 59 100 - 59 - 2078=15, 2.5/2081=9...(20) HB2 GLU 60 + QG2 THR 356 OK 42 76 - 55 - 1.8/2233=10, 3.0/2231=8...(17) HB2 GLU 60 + QG2 THR 56 OK 41 76 - 54 - 1.8/2233=10, 3.0/1765=8...(17) HB3 GLN 64 - QG2 THR 356 OK 31 99 - 31 - 4.6/1772=8, 4.6/1770=6...(11) HB3 GLN 64 - QG2 THR 56 OK 31 99 - 31 - 4.6/1772=8, 4.6/1770=6...(11) QB GLU 67 - QG2 THR 56 lone 4 65 - 6 - 2.5/1765=1 QB GLU 67 - QG2 THR 356 lone 4 65 - 6 - 2.5/1765=1 QB GLN 71 - QG2 THR 56 lone 4 99 - 4 - 3.9/1771=1 QB GLN 71 - QG2 THR 356 lone 3 99 - 3 - 3.9/1771=1 HB2 LEU 68 - QG2 THR 56 lone 3 93 - 3 - HB2 LEU 68 - QG2 THR 356 lone 3 93 - 3 - QG GLU 90 - QG2 THR 356 lone 2 98 - 2 - QG GLU 90 - QG2 THR 56 lone 2 98 - 2 - HG3 MET 83 - QG2 THR 56 lone 2 100 - 2 - HG3 MET 83 - QG2 THR 356 lone 2 100 - 2 - HB2 LEU 118 - QG2 THR 356 lone 1 63 - 2 - HB2 LEU 118 - QG2 THR 56 lone 1 63 - 2 - QB GLU 85 - QG2 THR 356 lone 1 68 - 1 - QB GLU 85 - QG2 THR 56 lone 1 68 - 1 - Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A): 4 out of 30 assignments used, quality = 0.93: HB3 GLU 60 + QG2 THR 356 OK 56 98 - 57 - 2233=12, 3.0/2231=8...(18) HB3 GLU 60 + QG2 THR 56 OK 55 98 - 56 - 2233=12, 3.0/1765=8...(18) HB2 GLU 53 + QG2 THR 356 OK 41 78 - 52 - 2.5/2078=11, 1.8/2081=10...(16) HB2 GLU 53 + QG2 THR 56 OK 41 78 - 52 - 2.5/2078=11, 1.8/2081=10...(16) QB GLU 54 - QG2 THR 56 OK 19 78 - 24 - 4.0/812=5, 3.3/1775=4...(10) QB GLU 54 - QG2 THR 356 OK 18 78 - 24 - 4.0/812=5, 3.3/1775=4...(10) HB2 ARG 103 - QG2 THR 356 lone 6 100 - 6 - 3.8/1771=2, 1.8/1768=2 HB2 ARG 103 - QG2 THR 56 lone 6 100 - 6 - 3.8/1771=2, 1.8/1768=2 HB3 PRO 98 - QG2 THR 56 lone 4 99 - 4 - HB3 PRO 98 - QG2 THR 356 lone 4 99 - 4 - QG PRO 75 - QG2 THR 356 lone 4 98 - 4 - 2.2/2679=1 QG PRO 75 - QG2 THR 56 lone 4 98 - 4 - 2.2/2679=1 HB2 GLU 81 - QG2 THR 56 lone 4 87 - 4 - HB2 GLU 81 - QG2 THR 356 lone 4 87 - 4 - HG LEU 93 - QG2 THR 356 lone 3 100 - 3 - HG LEU 93 - QG2 THR 56 lone 3 100 - 3 - QB GLU 76 - QG2 THR 356 lone 3 100 - 3 - QB GLU 76 - QG2 THR 56 lone 3 100 - 3 - HB2 GLU 113 - QG2 THR 356 lone 2 81 - 3 - HB2 GLU 113 - QG2 THR 56 lone 2 81 - 3 - HB3 PRO 126 - QG2 THR 356 lone 2 93 - 2 - HB3 PRO 126 - QG2 THR 56 lone 2 93 - 2 - QB ARG 70 - QG2 THR 356 lone 2 89 - 2 - QB ARG 70 - QG2 THR 56 lone 2 89 - 2 - HB2 PRO 109 - QG2 THR 56 lone 2 100 - 2 - HB2 PRO 109 - QG2 THR 356 lone 2 100 - 2 - QB ARG 123 - QG2 THR 56 lone 1 78 - 2 - QB ARG 123 - QG2 THR 356 lone 1 78 - 2 - QB GLN 82 - QG2 THR 356 lone 1 100 - 1 - QB GLN 82 - QG2 THR 56 lone 1 100 - 1 - Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 0 out of 24 assignments used, low quality = 0.38: QB ALA 61 - QG2 THR 356 OK 22 76 - 29 - 1600=7, 2.9/894=5...(10) QB ALA 61 - QG2 THR 56 OK 20 76 - 27 - 1600=6, 2.9/894=4...(10) HB3 PRO 112 - QG2 THR 56 lone 5 99 - 5 - HB3 PRO 112 - QG2 THR 356 lone 5 99 - 5 - HB3 ARG 103 - QG2 THR 356 lone 5 100 - 5 - 3.8/1771=2 HB3 ARG 103 - QG2 THR 56 lone 5 100 - 5 - 3.8/1771=2 HG LEU 122 - QG2 THR 356 lone 3 87 - 4 - HG LEU 122 - QG2 THR 56 lone 3 87 - 4 - HB3 GLU 113 - QG2 THR 356 lone 2 100 - 2 - HB3 GLU 113 - QG2 THR 56 lone 2 100 - 2 - HB2 ARG 74 - QG2 THR 356 lone 2 100 - 2 - HB2 ARG 74 - QG2 THR 56 lone 2 100 - 2 - HB2 LEU 93 - QG2 THR 356 lone 2 93 - 2 - HB2 LEU 93 - QG2 THR 56 lone 2 93 - 2 - HG LEU 118 - QG2 THR 56 lone 2 87 - 2 - HG LEU 118 - QG2 THR 356 lone 2 87 - 2 - HB3 GLU 81 - QG2 THR 56 lone 2 76 - 3 - HB3 GLU 81 - QG2 THR 356 lone 2 76 - 3 - QB ARG 46 - QG2 THR 356 lone 1 99 - 1 - QB ARG 46 - QG2 THR 56 lone 1 99 - 1 - 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 0 85 - 1 - HB3 GLU 125 - QG2 THR 356 lone 0 85 - 1 - Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.85: QE TYR 52 + QG2 THR 356 OK 61 100 - 62 - 236=18, 2.2/248=16...(16) QE TYR 52 + QG2 THR 56 OK 61 100 - 61 - 236=18, 2.2/248=16...(16) 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...(12) HE22 GLN 64 + QG2 THR 56 OK 59 99 - 59 - 1.7/1772=22, 928=17...(12) HZ PHE 92 - QG2 THR 356 lone 5 65 - 8 - 115/1769=2, 115/236=1...(4) HZ PHE 92 - QG2 THR 56 lone 5 65 - 8 - 115/1769=2, 115/236=1, 2.2/162=1 Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 10 assignments used, low quality = 0.00: H ARG 103 - QG2 THR 356 lone 5 97 - 6 - 3.8/1768=2 H ARG 103 - QG2 THR 56 lone 5 97 - 6 - 3.8/1768=2 H ILE 100 - QG2 THR 56 lone 5 90 - 6 - 56/236=2, 56/1769=2 H ILE 100 - QG2 THR 356 lone 5 90 - 6 - 56/236=2, 56/1769=2 QE PHE 47 - QG2 THR 356 lone 4 76 - 5 - 2.2/295=1 QE PHE 47 - QG2 THR 56 lone 4 76 - 5 - 2.2/295=1 H TRP 72 - QG2 THR 56 lone 4 100 - 4 - H TRP 72 - QG2 THR 356 lone 4 100 - 4 - HZ2 TRP 72 - QG2 THR 56 lone 2 85 - 2 - HZ2 TRP 72 - QG2 THR 356 lone 2 85 - 2 - Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 2 out of 4 assignments used, quality = 0.45: HE21 GLN 64 + QG2 THR 356 OK 26 76 - 34 - 1.7/1770=13, 919=7...(6) HE21 GLN 64 + QG2 THR 56 OK 26 76 - 34 - 1.7/1770=13, 919=7...(6) H PHE 47 - QG2 THR 356 lone 2 71 - 2 - 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): 4 out of 10 assignments used, quality = 0.76: H THR 56 + QG2 THR 56 OK 55 60 - 91 - 4.0=79, 3.0/111=20...(8) H THR 56 + QG2 THR 356 OK 28 60 - 47 - 3.0/111=9, 818=8...(10) H ALA 63 + QG2 THR 356 OK 14 89 - 16 - 2119/2.1=3, 4.7/1774=3...(4) H ALA 63 + QG2 THR 56 OK 14 89 - 16 - 2119/2.1=3, 4.7/1774=3...(4) H HIS 51 - QG2 THR 56 lone 5 83 - 6 - H HIS 51 - QG2 THR 356 lone 5 83 - 6 - H ALA 117 - QG2 THR 56 lone 5 92 - 5 - H ALA 117 - QG2 THR 356 lone 5 92 - 5 - H GLU 90 - QG2 THR 356 lone 3 100 - 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): 6 out of 10 assignments used, quality = 0.90: H GLN 64 + QG2 THR 56 OK 42 99 - 43 - 6.7/1772=9, 6.7/1770=8...(9) H GLN 64 + QG2 THR 356 OK 42 99 - 42 - 6.7/1772=9, 6.7/1770=8...(9) H LEU 62 + QG2 THR 356 OK 39 90 - 43 - 3.7/1768=9, 874/2.1=9...(11) H LEU 62 + QG2 THR 56 OK 37 90 - 41 - 3.7/1768=9, 874/2.1=8...(12) HE1 HIS 51 + QG2 THR 56 OK 12 78 - 15 - 64/3.2=3, 258/2078=2...(7) HE1 HIS 51 + QG2 THR 356 OK 12 78 - 15 - 64/3.2=3, 258/2078=2...(7) H LEU 93 - QG2 THR 356 lone 8 100 - 8 - 439/4.3=1 H LEU 93 - QG2 THR 56 lone 8 100 - 8 - 439/4.3=1 H LEU 45 - QG2 THR 356 lone 3 71 - 4 - H LEU 45 - QG2 THR 56 lone 3 71 - 4 - Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 4 out of 6 assignments used, quality = 0.96: H GLU 54 + QG2 THR 56 OK 60 100 - 60 - 4.5/2078=12, 4.7/2081=10...(17) H GLU 54 + QG2 THR 356 OK 59 100 - 59 - 4.5/2078=12, 4.7/2081=10...(17) H GLU 53 + QG2 THR 356 OK 54 95 - 57 - 4.4/2078=12, 3.8/2081=12...(15) H GLU 53 + QG2 THR 56 OK 54 95 - 57 - 4.4/2078=12, 3.8/2081=12...(15) H ARG 44 - QG2 THR 356 lone 3 97 - 3 - H ARG 44 - QG2 THR 56 lone 3 97 - 3 - Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 2 out of 8 assignments used, quality = 0.79: H GLU 60 + QG2 THR 356 OK 55 99 - 56 - 865=15, 4.0/2233=10...(12) H GLU 60 + QG2 THR 56 OK 54 99 - 55 - 865=15, 4.0/2233=9...(15) H GLN 105 - QG2 THR 356 lone 6 98 - 6 - 398/4.3=1 H GLN 105 - QG2 THR 56 lone 6 98 - 6 - 398/4.3=1 H CYS 69 - QG2 THR 356 lone 5 100 - 5 - H CYS 69 - QG2 THR 56 lone 5 100 - 5 - H GLY 39 - QG2 THR 356 lone 4 99 - 4 - 398/4.3=1 H GLY 39 - QG2 THR 56 lone 4 99 - 4 - 398/4.3=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 86 99 - 87 - 1930=23, 2.1/1909=11...(40) QD2 LEU 62 - QD2 LEU 373 OK 37 100 - 37 - 3.1/1781=7, 1915/2.1=4...(11) QD2 LEU 62 - QD2 LEU 73 OK 37 100 - 37 - 3.1/1781=7, 1915/2.1=4...(11) HB3 ARG 44 - QD2 LEU 373 OK 13 96 - 14 - HB3 ARG 44 - QD2 LEU 73 OK 13 96 - 14 - ?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 73 OK 70 100 - 70 - 1894=19, 1896/2.1=15...(17) ?HB3 LEU 73 + QD2 LEU 373 OK 70 100 - 70 - 1894=19, 1896/2.1=15...(17) QD2 LEU 87 + QD2 LEU 373 OK 68 87 - 77 - 3134=22, 2.1/3133=14...(28) QD2 LEU 87 + QD2 LEU 73 OK 67 87 - 77 - 3134=22, 2.1/3133=14...(28) HG LEU 65 - QD2 LEU 73 OK 34 99 - 34 - 2375/2.1=4, ~2361=3...(13) HG LEU 65 - QD2 LEU 373 OK 34 99 - 34 - 2375/2.1=4, ~2361=3...(12) QG2 VAL 119 - QD2 LEU 373 OK 14 100 - 13 - ~3950=3, 1919/2.1=1...(4) QG2 VAL 119 - QD2 LEU 73 OK 13 100 - 13 - ~3950=3, 1919/2.1=1...(4) QD2 LEU 68 - QD2 LEU 73 lone 8 91 - 8 - QD2 LEU 68 - QD2 LEU 373 lone 8 91 - 8 - Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 2 out of 8 assignments used, quality = 0.58: HB3 LEU 62 + QD2 LEU 373 OK 36 93 - 38 - 2284/2.1=5, 3.1/1777=4...(17) HB3 LEU 62 + QD2 LEU 73 OK 35 93 - 37 - 2284/2.1=5, 3.1/1777=4...(17) HG3 GLN 91 - QD2 LEU 373 lone 7 77 - 9 - 3215/3.1=1, ~3213=1, ~3209=1 HG3 GLN 91 - QD2 LEU 73 lone 6 77 - 7 - QG2 THR 56 - QD2 LEU 373 lone 2 86 - 2 - QG2 THR 56 - QD2 LEU 73 lone 2 86 - 2 - ?HB3 LEU 73 - QD2 LEU 373 lone 1 87 - 1 - ?HB3 LEU 73 - QD2 LEU 73 lone 1 87 - 1 - 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 72 100 - 72 - 2937=18, 8122/2.1=16...(24) QE MET 83 + QD2 LEU 73 OK 72 100 - 72 - 2937=18, 8122/2.1=16...(24) QB LEU 84 + QD2 LEU 373 OK 61 87 - 70 - 2.3/3067=15, 2938=12...(27) QB LEU 84 + QD2 LEU 73 OK 61 87 - 70 - 2.3/3067=15, 2938=12...(27) HB2 LEU 86 + QD2 LEU 373 OK 55 98 - 57 - 3.1/3068=14, 1.8/3065=12...(14) HB2 LEU 86 + QD2 LEU 73 OK 55 98 - 57 - 3.1/3068=14, 1.8/3065=12...(14) HB2 LEU 62 - QD2 LEU 373 OK 31 81 - 38 - 1.8/1781=12, 3.1/1777=4...(14) HB2 LEU 62 - QD2 LEU 73 OK 30 81 - 37 - 1.8/1781=11, 3.1/1777=4...(14) HB2 LEU 45 - QD2 LEU 373 poor 10 87 - 11 - HB2 LEU 45 - QD2 LEU 73 poor 9 87 - 11 - HG2 ARG 70 - QD2 LEU 373 poor 9 62 - 15 - 3.0/1783=2, 2586/3.9=1 HG2 ARG 70 - QD2 LEU 73 poor 9 62 - 14 - 3.0/1783=2, 2586/4.1=1 HB2 ARG 108 - QD2 LEU 373 lone 8 97 - 8 - 4.8/1784=1 HG3 PRO 109 - QD2 LEU 373 poor 8 72 - 11 - 2.3/1784=2, ~1924=1, ~1905=1 HB2 ARG 108 - QD2 LEU 73 lone 8 97 - 8 - 4.8/1784=1 HG3 PRO 109 - QD2 LEU 73 poor 8 72 - 11 - 2.3/1784=2, ~1924=1 HB3 ARG 74 - QD2 LEU 373 poor 7 70 - 10 - 4.0/1001=7 HB3 ARG 74 - QD2 LEU 73 lone 6 70 - 9 - 4.0/1001=6 HG2 ARG 78 - QD2 LEU 373 lone 6 99 - 6 - HG2 ARG 78 - QD2 LEU 73 lone 6 99 - 6 - QB ARG 48 - QD2 LEU 373 lone 5 96 - 5 - QB ARG 48 - QD2 LEU 73 lone 5 96 - 5 - HG3 ARG 103 - QD2 LEU 373 lone 4 59 - 7 - 1.8/3066=1 HG3 ARG 103 - QD2 LEU 73 lone 4 59 - 7 - 1.8/3066=1 HB3 GLU 53 - QD2 LEU 373 lone 4 86 - 5 - HB3 GLU 53 - QD2 LEU 73 lone 4 86 - 5 - HG3 ARG 123 - QD2 LEU 373 lone 3 81 - 3 - HG3 ARG 123 - QD2 LEU 73 lone 2 81 - 3 - HB3 ARG 124 - QD2 LEU 373 lone 2 67 - 3 - HB3 ARG 124 - QD2 LEU 73 lone 2 67 - 3 - HB3 GLU 41 - QD2 LEU 373 lone 1 75 - 1 - HB3 GLU 41 - QD2 LEU 73 lone 1 75 - 1 - 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 - 4.1=56, 3.0/106=12...(26) HA LEU 73 + QD2 LEU 373 OK 85 100 - 86 - 238=23, 3.0/106=11...(33) HD2 ARG 70 - QD2 LEU 373 OK 18 99 - 18 - 1922/2.1=2, 1899/3.1=2...(5) HD2 ARG 70 - QD2 LEU 73 OK 18 99 - 18 - 1922/2.1=2, 1899/3.1=2...(6) HD3 PRO 97 - QD2 LEU 373 lone 9 99 - 9 - 3376/3.1=1 HD3 PRO 97 - QD2 LEU 73 lone 9 99 - 9 - 3376/3.1=1 QD ARG 103 - QD2 LEU 373 lone 8 96 - 9 - QD ARG 103 - QD2 LEU 73 lone 8 96 - 9 - 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 7 67 - 10 - 2013/3.1=2, ~2009=2, ~279=2 QD ARG 124 - QD2 LEU 373 lone 3 95 - 3 - QD ARG 124 - QD2 LEU 73 lone 3 95 - 3 - QD ARG 46 - QD2 LEU 73 lone 2 79 - 2 - QD ARG 46 - QD2 LEU 373 lone 2 79 - 2 - Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 2 out of 6 assignments used, quality = 0.94: HA MET 83 + QD2 LEU 373 OK 76 92 - 82 - 2973=23, 3.0/2964=12...(30) HA MET 83 + QD2 LEU 73 OK 75 92 - 82 - 2973=23, 3.0/2964=12...(30) HD2 PRO 109 - QD2 LEU 373 OK 20 91 - 21 - 1924/2.1=3, ~1905=2...(5) HD2 PRO 109 - QD2 LEU 73 OK 19 91 - 21 - 1924/2.1=3, ~1905=2...(5) HD3 PRO 40 - QD2 LEU 73 lone 3 79 - 3 - HD3 PRO 40 - QD2 LEU 373 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 = 0.92: HA LEU 86 + QD2 LEU 373 OK 73 89 - 81 - 4.0/3068=22, 3.0/1101=22...(22) HA LEU 86 + QD2 LEU 73 OK 72 89 - 81 - 4.0/3068=22, 3.0/1101=21...(22) HA GLU 67 - QD2 LEU 73 OK 22 99 - 23 - ~955=7, ~2464=3...(8) HA GLU 67 - QD2 LEU 373 OK 22 99 - 22 - ~955=7, ~2464=2...(9) HA ARG 103 - QD2 LEU 373 OK 16 72 - 22 - 3.0/1341=3, 3.9/3066=2...(7) HA ARG 103 - QD2 LEU 73 OK 15 72 - 21 - 3.0/1341=3, 3.9/3066=2...(6) HA GLU 60 - QD2 LEU 373 poor 10 87 - 11 - ~865=2, ~2233=2, ~2236=2 HA GLU 60 - QD2 LEU 73 poor 9 87 - 11 - ~865=3, ~2233=2, ~2236=1 HA GLU 76 - QD2 LEU 373 lone 5 93 - 6 - ~1008=2 HA GLU 76 - QD2 LEU 73 lone 5 93 - 6 - ~1008=2 HA GLU 53 - QD2 LEU 373 lone 5 64 - 8 - HA GLU 53 - QD2 LEU 73 lone 5 64 - 8 - HA3 GLY 39 - QD2 LEU 373 lone 5 99 - 5 - HA3 GLY 39 - QD2 LEU 73 lone 5 99 - 5 - HA LEU 118 - QD2 LEU 373 lone 5 92 - 5 - HA LEU 118 - QD2 LEU 73 lone 5 92 - 5 - HA2 GLY 57 - QD2 LEU 373 lone 3 100 - 3 - ~827=1 HA2 GLY 57 - QD2 LEU 73 lone 3 100 - 3 - ~827=1 Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 4 out of 6 assignments used, quality = 0.97: HD1 TRP 72 + QD2 LEU 373 OK 65 96 - 68 - 227=22, 2.6/262=12...(17) HD1 TRP 72 + QD2 LEU 73 OK 64 96 - 67 - 227=22, 2.6/262=12...(17) H LEU 86 + QD2 LEU 373 OK 48 72 - 66 - 1101=18, 4.3/3068=14...(18) H LEU 86 + QD2 LEU 73 OK 48 72 - 66 - 1101=18, 4.3/3068=14...(18) HZ PHE 47 - QD2 LEU 373 OK 16 92 - 18 - 2.2/1787=2, 8274/3133=2...(5) HZ PHE 47 - QD2 LEU 73 OK 16 92 - 17 - 8274/3133=2, 2.2/1787=1...(5) Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 4 out of 14 assignments used, quality = 0.99: HZ2 TRP 72 + QD2 LEU 373 OK 80 99 - 81 - 198=25, 2.5/207=19...(25) HZ2 TRP 72 + QD2 LEU 73 OK 79 99 - 80 - 198=25, 2.5/207=18...(25) HH2 TRP 72 + QD2 LEU 373 OK 50 64 - 78 - 2.5/198=19, 2.4/218=18...(23) HH2 TRP 72 + QD2 LEU 73 OK 50 64 - 78 - 2.5/198=19, 2.4/218=18...(23) H TRP 72 - QD2 LEU 373 OK 35 70 - 50 - 4.7/106=12, 5.7/211=8...(11) H TRP 72 - QD2 LEU 73 OK 33 70 - 48 - 4.7/106=13, 5.7/211=8...(11) QE PHE 47 - QD2 LEU 373 OK 22 100 - 21 - 2.2/1786=2, 1926/2.1=2...(4) QE PHE 47 - QD2 LEU 73 OK 21 100 - 21 - 2.2/1786=2, 1926/2.1=2...(4) H ILE 100 - QD2 LEU 373 OK 19 97 - 19 - ~3462=3, 1341=2...(7) H ILE 100 - QD2 LEU 73 OK 19 97 - 19 - ~3462=3, 1341=2...(7) H GLU 67 - QD2 LEU 73 OK 18 87 - 20 - 955/3.1=8, 3.0/1785=2...(5) H GLU 67 - QD2 LEU 373 OK 17 87 - 20 - 955/3.1=8, 3.0/1785=2...(5) H ARG 103 - QD2 LEU 373 OK 14 92 - 15 - 1341=2, 234/3.1=1...(7) H ARG 103 - QD2 LEU 73 OK 13 92 - 15 - 1341=2, 234/3.1=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 373 OK 84 100 - 85 - 1102=25, 4.7/3134=15...(27) H LEU 87 + QD2 LEU 73 OK 84 100 - 84 - 1102=25, 4.7/3134=15...(27) H ARG 46 - QD2 LEU 73 OK 11 67 - 16 - 1927/2.1=3, 668/3.1=2...(4) H ARG 46 - QD2 LEU 373 OK 11 67 - 16 - 1927/2.1=3, 668/3.1=1...(4) 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 - 91 - 4.5=65, 3.0/238=17...(23) H LEU 73 + QD2 LEU 373 OK 87 99 - 88 - 106=24, 3.0/238=17...(26) H ARG 108 - QD2 LEU 373 OK 11 84 - 14 - 4.8/1784=2, 1928/2.1=2...(6) H ARG 108 - QD2 LEU 73 OK 11 84 - 13 - 4.8/1784=2, 1928/2.1=2...(6) H ARG 124 - QD2 LEU 373 lone 8 99 - 8 - 1928/2.1=1, 1936/2.1=1 H ARG 124 - QD2 LEU 73 lone 8 99 - 7 - 1928/2.1=1, 1936/2.1=1 H ARG 78 - QD2 LEU 373 lone 3 59 - 5 - 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 = 0.97: H ARG 74 + QD2 LEU 373 OK 87 99 - 87 - 1001=26, 3.6/238=21...(13) H ARG 74 + QD2 LEU 73 OK 79 99 - 80 - 1001=23, 3.6/238=22...(13) H ARG 48 - QD2 LEU 373 OK 11 87 - 13 - 1929/2.1=2, 289/4.8=1...(5) H ARG 48 - QD2 LEU 73 OK 11 87 - 13 - 1929/2.1=2, 289/4.5=1...(5) Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 2 out of 2 assignments used, quality = 0.97: HE1 TRP 72 + QD2 LEU 373 OK 84 98 - 86 - 262=25, 2.8/198=22...(24) HE1 TRP 72 + QD2 LEU 73 OK 84 98 - 85 - 262=25, 2.8/198=22...(23) Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 20 assignments used, quality = 0.89: H ALA 42 + QB ALA 42 OK 81 100 - 81 - 2.9=79, 4.6/698=4...(5) H ALA 43 + QB ALA 42 OK 43 78 - 55 - 3.6=44, 4.6/700=7...(7) H ALA 42 - QB ALA 342 lone 10 100 - 10 - 700=4, 580/2.1=1, 2.9/32=1 H ALA 43 - QB ALA 342 lone 7 78 - 9 - 698=2, 3.0/32=1 H GLU 85 - QB ALA 42 lone 1 99 - 1 - H GLU 85 - QB ALA 342 lone 1 99 - 1 - H ALA 42 - QB ALA 402 lone 1 66 - 2 - H ALA 42 - QB ALA 102 lone 1 66 - 2 - H VAL 119 - QB ALA 42 lone 1 76 - 1 - H VAL 119 - QB ALA 342 lone 1 76 - 1 - HE21 GLN 71 - QB ALA 42 lone 0 89 - 1 - HE21 GLN 71 - QB ALA 342 lone 0 89 - 1 - H ALA 43 - QB ALA 402 lone 0 45 - 1 - H ALA 43 - QB ALA 102 lone 0 45 - 1 - H VAL 119 - QB ALA 402 lone 0 43 - 1 - H VAL 119 - QB ALA 102 lone 0 43 - 1 - H GLU 85 - QB ALA 402 lone 0 64 - 0 - H GLU 85 - QB ALA 102 lone 0 64 - 0 - 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): 0 out of 24 assignments used, low quality = 0.36: H GLN 101 - QB ALA 402 OK 22 61 - 36 - 467/2.9=11, 4.7/1210=5...(8) H GLN 101 - QB ALA 102 OK 18 61 - 30 - 4.7/1210=15, 4.9/4091=4...(6) H LEU 68 - QB ALA 42 lone 5 100 - 5 - 5.0/1526=2 H LEU 68 - QB ALA 342 lone 4 100 - 4 - 5.0/1526=2 H LEU 68 - QB ALA 402 lone 3 66 - 5 - 457/2.9=1 H LEU 68 - QB ALA 102 lone 3 66 - 5 - 457/2.9=1 H LEU 89 - QB ALA 402 lone 3 67 - 5 - 457/2.9=2 H GLN 59 - QB ALA 402 lone 3 52 - 6 - 4.6/864=2, 457/2.9=1 H LEU 89 - QB ALA 102 lone 3 67 - 5 - 457/2.9=2 H GLN 59 - QB ALA 102 lone 3 52 - 6 - 4.6/864=2 H ALA 116 - QB ALA 402 lone 3 67 - 4 - 457/2.9=2 H ALA 116 - QB ALA 102 lone 3 67 - 4 - 457/2.9=1 H GLN 101 - QB ALA 342 lone 2 97 - 2 - H GLN 101 - QB ALA 42 lone 2 97 - 2 - H GLN 59 - QB ALA 42 lone 1 87 - 2 - H GLN 59 - QB ALA 342 lone 1 87 - 1 - H ALA 116 - QB ALA 42 lone 1 100 - 1 - H ALA 116 - QB ALA 342 lone 1 100 - 1 - H LEU 89 - QB ALA 42 lone 1 100 - 1 - H LEU 89 - QB ALA 342 lone 1 100 - 1 - H GLY 127 - QB ALA 42 lone 1 87 - 1 - H GLY 127 - QB ALA 402 lone 1 52 - 1 - H GLY 127 - QB ALA 102 lone 1 52 - 1 - H GLY 127 - QB ALA 342 lone 0 87 - 0 - Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 4 out of 24 assignments used, quality = 0.87: H ARG 103 + QB ALA 102 OK 74 97 - 76 - 3.6=71, 4.7/1210=10...(4) H ARG 103 + QB ALA 402 OK 26 97 - 27 - 242=6, 230/2.9=4...(7) H ILE 100 + QB ALA 402 OK 20 100 - 20 - 458/2.9=5, 242=5...(5) H ILE 100 + QB ALA 102 OK 19 100 - 19 - 230/2.9=5, 242=4...(5) QE PHE 47 - QB ALA 402 lone 4 100 - 4 - QE PHE 47 - QB ALA 102 lone 4 100 - 4 - HZ2 TRP 72 - QB ALA 42 lone 3 67 - 5 - 1652/4.6=2, 139/4.9=1 HZ2 TRP 72 - QB ALA 342 lone 3 67 - 4 - 1652/4.7=2, 139/4.6=1 H ARG 103 - QB ALA 342 lone 2 62 - 3 - H ARG 103 - QB ALA 42 lone 2 62 - 3 - HZ2 TRP 72 - QB ALA 402 lone 2 100 - 2 - H GLU 67 - QB ALA 402 lone 2 81 - 2 - HZ2 TRP 72 - QB ALA 102 lone 2 100 - 2 - H GLU 67 - QB ALA 102 lone 2 81 - 2 - H TRP 72 - QB ALA 42 lone 2 47 - 4 - 1652/4.6=3 H TRP 72 - QB ALA 342 lone 2 47 - 4 - 1652/4.7=3 H TRP 72 - QB ALA 402 lone 2 81 - 2 - H TRP 72 - QB ALA 102 lone 2 81 - 2 - H ILE 100 - QB ALA 42 lone 1 66 - 2 - H ILE 100 - QB ALA 342 lone 1 66 - 1 - QE PHE 47 - QB ALA 42 lone 1 67 - 1 - QE PHE 47 - QB ALA 342 lone 1 67 - 1 - H GLU 67 - QB ALA 42 lone 0 47 - 1 - H GLU 67 - QB ALA 342 lone 0 47 - 1 - Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 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 30 99 - 31 - 1210=10, 3.0/439=4...(10) H GLY 106 - QB ALA 102 lone 6 76 - 8 - 4.7/1218=3, 1593/2.1=2 H GLY 106 - QB ALA 402 lone 6 76 - 8 - 4.7/1218=3, 1593/2.1=2 H LEU 45 - QB ALA 42 lone 4 47 - 8 - 1578/4.9=3, 1578/2.1=2...(4) H LEU 45 - QB ALA 342 lone 3 47 - 7 - 1578/4.6=3, 1578/2.1=1 H ALA 102 - QB ALA 342 lone 2 64 - 3 - 1210=1 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 2 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 0 31 - 1 - H LEU 62 - QB ALA 42 lone 0 31 - 1 - H GLY 106 - QB ALA 42 lone 0 43 - 1 - H GLY 106 - QB ALA 342 lone 0 43 - 1 - Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 6 out of 40 assignments used, quality = 0.94: HG2 GLN 101 + QB ALA 102 OK 56 100 - 56 - 1.8/4091=10, 4097=10...(13) HG2 GLN 101 + QB ALA 402 OK 55 100 - 55 - 4097=10, 1.8/4091=10...(13) QG GLN 105 + QB ALA 402 OK 35 78 - 45 - 2.3/1223=9, ~1591=7...(10) QG GLN 105 + QB ALA 102 OK 35 78 - 45 - 2.3/1223=9, 4.4/1218=7...(10) HB2 PRO 98 + QB ALA 402 OK 19 81 - 24 - 2.3/3448=10, ~3437=7...(4) HB2 PRO 98 + QB ALA 102 OK 18 81 - 22 - 2.3/3448=9, ~3437=6...(4) HG3 GLU 60 - QB ALA 402 lone 6 73 - 8 - 5.1/864=2 HG3 GLU 60 - QB ALA 102 lone 6 73 - 8 - 5.1/864=2 HB2 PRO 58 - QB ALA 402 lone 6 92 - 6 - HB2 PRO 58 - QB ALA 102 lone 6 92 - 6 - HG2 GLU 60 - QB ALA 402 lone 5 63 - 7 - 5.1/864=2 HG2 GLU 60 - QB ALA 102 lone 4 63 - 7 - 5.1/864=2 HG2 GLU 67 - QB ALA 402 lone 4 100 - 4 - 2454/2.1=1 HG2 GLU 67 - QB ALA 102 lone 4 100 - 4 - 2454/2.1=1 HG2 GLU 85 - QB ALA 42 lone 4 60 - 7 - 3034/5.0=1, 3040/3.6=1 HG2 GLU 85 - QB ALA 342 lone 3 60 - 5 - 3040/3.6=1 HG2 GLU 114 - QB ALA 42 lone 3 60 - 4 - 3867/5.0=3 HG2 GLU 114 - QB ALA 402 lone 2 96 - 2 - HG2 GLU 114 - QB ALA 102 lone 2 96 - 2 - HG2 GLN 101 - QB ALA 342 lone 2 66 - 2 - HG2 GLN 101 - QB ALA 42 lone 2 66 - 2 - HG2 GLU 76 - QB ALA 402 lone 1 98 - 1 - HG2 GLU 76 - QB ALA 102 lone 1 98 - 1 - HG2 GLU 85 - QB ALA 402 lone 1 96 - 1 - HG2 GLU 85 - QB ALA 102 lone 1 96 - 1 - HG2 GLU 67 - QB ALA 42 lone 1 66 - 2 - HG2 GLU 114 - QB ALA 342 lone 1 60 - 2 - HG2 GLU 67 - QB ALA 342 lone 1 66 - 2 - QG GLN 105 - QB ALA 42 lone 1 45 - 2 - QG GLN 105 - QB ALA 342 lone 1 45 - 2 - HB2 PRO 58 - QB ALA 42 lone 1 56 - 2 - HB2 PRO 58 - QB ALA 342 lone 1 56 - 2 - HG3 GLU 60 - QB ALA 42 lone 1 42 - 2 - HG3 GLU 60 - QB ALA 342 lone 1 42 - 2 - HB2 PRO 98 - QB ALA 342 lone 1 47 - 1 - HB2 PRO 98 - QB ALA 42 lone 1 47 - 1 - HG2 GLU 60 - QB ALA 42 lone 1 35 - 2 - HG2 GLU 60 - QB ALA 342 lone 1 35 - 2 - HG2 GLU 76 - QB ALA 42 lone 0 63 - 1 - HG2 GLU 76 - QB ALA 342 lone 0 63 - 1 - Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 0 out of 36 assignments used, low quality = 0.11: QD ARG 103 - QB ALA 102 OK 11 66 - 17 - 5.3/242=8, 4.4/3558=6 QD ARG 103 - QB ALA 402 poor 10 66 - 15 - 3560/3.7=5, 4.4/3558=5 HD3 PRO 97 - QB ALA 342 poor 10 97 - 10 - 694/3.6=3, 1580/2.1=2 HD3 PRO 97 - QB ALA 42 lone 9 97 - 10 - 694/3.6=3, 1580/2.1=2 HB2 PHE 50 - QB ALA 42 lone 8 96 - 8 - 694/3.6=2, 4.4/268=2...(5) HB2 PHE 50 - QB ALA 342 lone 8 96 - 8 - 694/3.6=2, 4.4/268=2...(4) QD ARG 46 - QB ALA 42 lone 7 99 - 7 - 694/3.6=2, 1580/4.9=2 QD ARG 46 - QB ALA 342 lone 7 99 - 7 - 694/3.6=2, 1580/4.6=2 HB2 PHE 50 - QB ALA 402 poor 7 60 - 11 - 4.4/268=4, ~2033=2...(5) HB2 PHE 50 - QB ALA 102 poor 7 60 - 11 - 4.4/268=4, ~2033=1...(4) HA LEU 73 - QB ALA 42 lone 5 96 - 6 - 694/3.6=2, 1580/2.1=1 HA LEU 73 - QB ALA 342 lone 5 96 - 5 - 694/3.6=2, 1580/4.6=1 QD ARG 103 - QB ALA 342 lone 4 100 - 4 - QD ARG 103 - QB ALA 42 lone 4 100 - 4 - HA LEU 73 - QB ALA 402 lone 4 60 - 6 - ~1212=3, 1853/3.7=1 HA LEU 73 - QB ALA 102 lone 3 60 - 5 - ~1212=2, 1853/3.6=1 HD3 PRO 97 - QB ALA 402 lone 3 61 - 5 - HD3 PRO 97 - QB ALA 102 lone 3 61 - 4 - HD2 ARG 70 - QB ALA 402 lone 2 50 - 5 - ~1589=3, 2601/3.7=1 HD2 ARG 70 - QB ALA 102 lone 2 50 - 5 - ~1589=3, 2601/3.6=1 HD2 ARG 70 - QB ALA 342 lone 2 85 - 2 - HD2 ARG 70 - QB ALA 42 lone 2 85 - 2 - QD ARG 46 - QB ALA 402 lone 1 64 - 2 - QD ARG 46 - QB ALA 102 lone 1 64 - 2 - 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 402 lone 1 42 - 2 - HD2 ARG 108 - QB ALA 102 lone 1 42 - 2 - HB2 PHE 47 - QB ALA 402 lone 1 38 - 2 - HB2 PHE 47 - QB ALA 102 lone 1 38 - 2 - HD2 ARG 108 - QB ALA 42 lone 0 73 - 1 - HD2 ARG 108 - QB ALA 342 lone 0 73 - 1 - HB2 PHE 47 - QB ALA 42 lone 0 68 - 1 - HB2 PHE 47 - QB ALA 342 lone 0 68 - 1 - QD ARG 124 - QB ALA 102 lone 0 38 - 1 - QD ARG 124 - QB ALA 402 lone 0 38 - 1 - Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 4 out of 18 assignments used, quality = 0.95: HB2 ARG 44 + HD3 ARG 44 OK 63 63 - 100 - 3.6=100 HB2 ARG 44 + HD3 ARG 344 OK 57 63 - 91 - 3.0/1802=17, 1.8/1801=12...(27) HG3 ARG 70 + HD3 ARG 344 OK 46 100 - 46 - ~1819=9, ~1818=8...(11) HG3 ARG 70 + HD3 ARG 44 OK 45 100 - 46 - ~1819=9, ~1818=8...(11) HB3 ARG 78 - HD3 ARG 344 OK 17 100 - 17 - 2823=4, 1.8/2780=3...(7) HB3 ARG 78 - HD3 ARG 44 OK 17 100 - 17 - 2823=4, 1.8/2780=3...(7) QG ARG 108 - HD3 ARG 344 lone 8 100 - 8 - ~3665=2, 654/2.9=1, 1805/1.8=1 QG ARG 108 - HD3 ARG 44 lone 8 100 - 8 - ~3665=2, 1805/1.8=1, 654/2.9=1 HB3 LEU 68 - HD3 ARG 44 lone 8 92 - 9 - 3.1/2498=2 HB3 LEU 68 - HD3 ARG 344 lone 8 92 - 9 - 3.1/2498=1 QB ALA 63 - HD3 ARG 344 lone 5 85 - 6 - 654/2.9=3, 2321/5.4=1 QB ALA 63 - HD3 ARG 44 lone 5 85 - 6 - 654/2.9=3, 2321/5.2=1 QB ALA 117 - HD3 ARG 44 lone 4 99 - 4 - 3901/5.2=1 QB ALA 117 - HD3 ARG 344 lone 4 99 - 4 - 3901/5.4=1 HB2 LEU 96 - HD3 ARG 344 lone 2 93 - 2 - HB2 LEU 96 - HD3 ARG 44 lone 2 93 - 2 - ?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 91 95 - 96 - 1.8/1802=19, 1829/3.0=16...(33) QD2 LEU 65 - HD3 ARG 344 OK 41 85 - 48 - 2370=6, 1816/1.8=5...(15) QD2 LEU 65 - HD3 ARG 44 OK 40 85 - 48 - 2370=6, 1816/1.8=5...(15) ?HB3 LEU 73 - HD3 ARG 344 lone 4 85 - 5 - ?HB3 LEU 73 - HD3 ARG 44 lone 4 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 - 3.6=100 HB3 ARG 44 + HD3 ARG 344 OK 86 92 - 94 - 3.0/1802=17, 1815/3.0=14...(28) QD1 LEU 73 - HD3 ARG 344 OK 32 100 - 32 - ~656=15, 1151/5.4=2...(7) QD1 LEU 73 - HD3 ARG 44 OK 23 100 - 23 - ~656=4, 1151/5.2=1...(7) QD2 LEU 62 - HD3 ARG 344 OK 19 99 - 19 - 2315/2.9=5, ~2306=2...(5) QD2 LEU 62 - HD3 ARG 44 OK 18 99 - 18 - 2315/2.9=5, ~2306=2...(5) ?HB3 LEU 73 - HD3 ARG 344 lone 2 39 - 4 - 1821/3.0=1, 1806/3.5=1 ?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...(39) 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 88 97 - 90 - 1804=14, 3.0/1802=13...(33) HD3 ARG 70 - HD3 ARG 344 OK 21 60 - 35 - ~2600=6, ~1819=6...(11) HD3 ARG 70 - HD3 ARG 44 OK 21 60 - 35 - ~2600=6, ~1819=5...(11) HD3 PRO 75 - HD3 ARG 344 lone 8 92 - 8 - ~1819=2 HD3 PRO 75 - HD3 ARG 44 lone 7 92 - 8 - ~1819=2 QD ARG 74 - HD3 ARG 344 lone 7 100 - 6 - QD ARG 74 - HD3 ARG 44 lone 6 100 - 6 - QD ARG 124 - HD3 ARG 344 lone 1 63 - 1 - QD ARG 124 - HD3 ARG 44 lone 1 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 89 99 - 90 - 1803=16, 1802/3.0=12...(32) HB3 PHE 50 - HD2 ARG 344 OK 31 100 - 31 - 2011/3.0=6, ~2014=4...(12) HB3 PHE 50 - HD2 ARG 44 OK 30 100 - 30 - 2011/3.0=5, ~2014=3...(12) HG2 MET 83 - HD2 ARG 344 OK 19 81 - 23 - ~1820=5, ~653=2, ~2950=2...(11) HG2 MET 83 - HD2 ARG 44 OK 18 81 - 22 - ~1820=4, ~653=2, ~2950=2...(11) HB2 CYS 69 - HD2 ARG 344 lone 7 92 - 8 - 2547/1837=1 HB2 CYS 69 - HD2 ARG 44 lone 7 92 - 8 - 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 = 0.95: HB2 ARG 44 + HD2 ARG 44 OK 71 71 - 100 - 3.6=100 HB2 ARG 44 + HD2 ARG 344 OK 57 71 - 81 - 3.0/1817=11, 3.6/1803=8...(29) HG3 ARG 70 + HD2 ARG 344 OK 37 100 - 37 - 2.5/1819=8, 1.8/1818=8...(11) HG3 ARG 70 + HD2 ARG 44 OK 37 100 - 37 - 2.5/1819=8, 1.8/1818=8...(11) HB3 ARG 78 - HD2 ARG 344 lone 8 100 - 8 - 2823/1.8=2, ~2780=2, 2.9/1818=1 HB3 ARG 78 - HD2 ARG 44 lone 8 100 - 8 - 2823/1.8=2, ~2780=2, 2.9/1818=1 QG ARG 108 - HD2 ARG 344 lone 6 100 - 6 - ~3665=1 QG ARG 108 - HD2 ARG 44 lone 6 100 - 6 - ~3665=1 HB3 LEU 68 - HD2 ARG 344 lone 5 96 - 5 - 2523/1837=1 HB3 LEU 68 - HD2 ARG 44 lone 5 96 - 5 - 2523/1837=1 QB ALA 63 - HD2 ARG 44 lone 3 78 - 4 - 654/2.9=2 QB ALA 63 - HD2 ARG 344 lone 3 78 - 4 - 654/2.9=2 QB ALA 117 - HD2 ARG 44 lone 2 100 - 2 - QB ALA 117 - HD2 ARG 344 lone 2 100 - 2 - HB2 LEU 96 - HD2 ARG 344 lone 1 89 - 1 - HB2 LEU 96 - HD2 ARG 44 lone 1 89 - 1 - HB3 LYS 80 - HD2 ARG 344 lone 1 60 - 2 - HB3 LYS 80 - HD2 ARG 44 lone 1 60 - 2 - ?HB3 LEU 73 - HD2 ARG 344 lone 1 59 - 1 - ?HB3 LEU 73 - HD2 ARG 44 lone 1 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 90 100 - 90 - 1811=17, 1815/2.9=13...(26) QD2 LEU 62 - HB2 ARG 344 OK 17 95 - 18 - 2315/4.7=3, 1151/3.0=3...(10) QD2 LEU 62 - HB2 ARG 44 OK 16 95 - 17 - 2315/5.1=2, 1151/3.0=2...(10) QD1 LEU 73 - HB2 ARG 344 OK 14 87 - 16 - 1151/3.0=3, 1801/3.5=2...(6) QD1 LEU 73 - HB2 ARG 44 OK 13 87 - 15 - 1151/3.0=2, 708/4.0=2...(5) ?HB3 LEU 73 - HB2 ARG 344 poor 9 42 - 21 - 656/4.7=17, 1821/2.9=2 ?HB3 LEU 73 - HB2 ARG 44 lone 3 42 - 7 - 656/5.1=5 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 - 1153/2.9=17, 1152=15...(28) HG2 GLN 64 - HB2 ARG 44 OK 15 97 - 16 - 2340/5.1=3, 1812/1.8=2...(7) HG2 GLN 64 - HB2 ARG 344 OK 15 97 - 15 - 2340/4.7=3, 1812/1.8=2...(7) HB3 TRP 72 - HB2 ARG 44 OK 13 68 - 19 - 5.3/256=6, 2643/4.0=3...(6) HB3 TRP 72 - HB2 ARG 344 OK 13 68 - 19 - 5.3/256=6, 2643/4.0=3...(6) QB PRO 40 - HB2 ARG 44 OK 11 100 - 11 - 1812/1.8=2, ~10=2...(4) QB PRO 40 - HB2 ARG 344 OK 10 100 - 10 - 1812/1.8=2, ~10=2, 703/4.0=1 HB3 ASP 120 - HB2 ARG 44 lone 7 87 - 8 - 1487=1, 1.8/1490=1 HB3 ASP 120 - HB2 ARG 344 lone 7 87 - 8 - 1487=1, 1.8/1490=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 - 3.6=100 HD2 ARG 44 + HB2 ARG 344 OK 92 98 - 94 - 1817/2.9=17, ~1802=13...(29) HD3 ARG 70 - HB2 ARG 344 OK 11 63 - 17 - 2598/4.7=5, 1828/2.9=3...(5) HD3 ARG 70 - HB2 ARG 44 OK 10 63 - 16 - 2598/5.1=5, 1828/3.0=3...(5) QD ARG 74 - HB2 ARG 344 lone 8 100 - 8 - ~1824=1, 1828/2.9=1, 1150/3.0=1 QD ARG 74 - HB2 ARG 44 lone 8 100 - 8 - ~1824=1, 1150/3.0=1, 1828/3.0=1 HD3 PRO 75 - HB2 ARG 344 lone 6 93 - 7 - 1828/2.9=1, 1803/3.5=1 HD3 PRO 75 - HB2 ARG 44 lone 6 93 - 6 - 1828/3.0=1, 1803/3.6=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): 2 out of 6 assignments used, quality = 0.58: HB3 PHE 47 + HA ARG 44 OK 36 100 - 36 - 1.8/1810=11, 4.1/1846=9...(8) HB3 PHE 47 + HA ARG 344 OK 35 100 - 35 - 1.8/1810=11, 4.1/1846=10...(8) HB3 PHE 92 - HA ARG 344 poor 9 83 - 10 - ~3238=1, 3237/3.0=1...(5) HB3 PHE 92 - HA ARG 44 poor 8 83 - 10 - ~3238=1, ~147=1...(5) HD3 ARG 66 - HA ARG 44 lone 5 99 - 5 - HD3 ARG 66 - HA ARG 344 lone 4 99 - 4 - Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 5 out of 8 assignments used, quality = 0.74: HB2 PHE 47 + HA ARG 44 OK 34 99 - 34 - 1.8/1809=13, 4.1/1846=8...(7) HB2 PHE 47 + HA ARG 344 OK 33 99 - 33 - 1.8/1809=13, 4.1/1846=8...(6) HB2 PHE 50 + HA ARG 44 OK 19 83 - 23 - 1.8/1149=4, 2014/4.0=4...(9) HB2 PHE 50 + HA ARG 344 OK 19 83 - 23 - 1.8/1149=4, 2014/3.8=4...(8) QD ARG 46 + HA ARG 344 OK 10 71 - 14 - 5.3/1847=9, 712/3.0=2...(4) QD ARG 46 - HA ARG 44 poor 10 71 - 14 - 5.3/1847=8, 712/3.0=2...(4) HD2 ARG 108 - HA ARG 44 lone 4 99 - 4 - HD2 ARG 108 - HA ARG 344 lone 3 99 - 3 - 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 88 100 - 89 - 1806=16, 3.0/1815=12...(26) HB3 LEU 68 - HB3 ARG 344 OK 11 89 - 12 - 1152/3.0=2, ~2497=1...(5) HB3 LEU 68 - HB3 ARG 44 OK 11 89 - 12 - 1152/3.0=2, ~2497=1...(5) HG3 ARG 78 - HB3 ARG 344 OK 11 85 - 12 - 2834/4.0=5, 1823/2.9=2 HG3 ARG 78 - HB3 ARG 44 OK 10 85 - 12 - 2834/4.0=5, 1823/3.0=2 HB3 LYS 80 - HB3 ARG 344 lone 6 100 - 6 - HB3 LYS 80 - HB3 ARG 44 lone 6 100 - 6 - QB ALA 117 - HB3 ARG 344 lone 4 73 - 5 - 3901/3.0=1 QB ALA 117 - HB3 ARG 44 lone 4 73 - 5 - 3901/3.0=1 ?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 - 1153/2.9=17, 1151=16...(29) HB3 TRP 72 - HB3 ARG 344 OK 23 68 - 34 - 3.9/226=8, 5.3/261=5...(12) HB3 TRP 72 - HB3 ARG 44 OK 23 68 - 34 - 3.9/226=8, 5.3/261=5...(12) HG2 GLN 64 - HB3 ARG 44 OK 17 97 - 17 - 2340/5.1=3, 1807/1.8=2...(6) HG2 GLN 64 - HB3 ARG 344 OK 17 97 - 17 - 2340/4.7=3, 1807/1.8=2...(6) QB PRO 40 - HB3 ARG 44 OK 13 100 - 13 - ~10=2, 1807/1.8=1...(6) QB PRO 40 - HB3 ARG 344 OK 12 100 - 13 - ~10=1, 1567/226=1...(5) HB3 ASP 120 - HB3 ARG 44 lone 6 87 - 6 - 1487/1.8=1 HB3 ASP 120 - HB3 ARG 344 lone 6 87 - 6 - 1487/1.8=1 Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 2 out of 10 assignments used, quality = 1.00: HD3 ARG 44 + HB3 ARG 44 OK 99 99 - 100 - 3.6=100 HD3 ARG 44 + HB3 ARG 344 OK 95 99 - 97 - 1802/2.9=19, 3.0/1815=17...(29) HB3 PHE 50 - HB3 ARG 344 OK 42 100 - 42 - 2011/2.9=8, ~2014=6...(10) HB3 PHE 50 - HB3 ARG 44 OK 41 100 - 41 - 2011/3.0=8, ~2014=6...(10) HG2 MET 83 - HB3 ARG 344 OK 22 81 - 27 - 1.8/2955=3, 2.9/2969=3...(10) HG2 MET 83 - HB3 ARG 44 OK 21 81 - 26 - 1.8/2955=3, 2.9/2969=3...(10) HB2 CYS 69 - HB3 ARG 344 lone 9 92 - 10 - HB2 CYS 69 - HB3 ARG 44 lone 9 92 - 9 - HB3 ASP 37 - HB3 ARG 344 lone 1 76 - 2 - HB3 ASP 37 - HB3 ARG 44 lone 1 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 - 3.0=100 HG3 ARG 44 + HB3 ARG 344 OK 98 100 - 99 - 1829/2.9=20, 1153/3.0=20...(42) 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 96 100 - 96 - 1.8/1817=19, 1829/3.0=18...(32) QD2 LEU 65 + HD2 ARG 344 OK 47 99 - 47 - 2370/1.8=7, 2408/2.9=6...(15) QD2 LEU 65 + HD2 ARG 44 OK 46 99 - 47 - 2370/1.8=7, 2408/2.9=6...(15) ?HB3 LEU 73 - HD2 ARG 344 lone 4 84 - 4 - ?HB3 LEU 73 - HD2 ARG 44 lone 4 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...(37) Peak 1818 from c13no.peaks (1.75, 3.18, 42.84 ppm; 4.15 A): 2 out of 28 assignments used, quality = 0.58: HG2 ARG 70 + HD2 ARG 344 OK 35 100 - 35 - 2.5/1819=9, 1.8/1805=6...(11) HG2 ARG 70 + HD2 ARG 44 OK 35 100 - 35 - 2.5/1819=9, 1.8/1805=6...(11) QB LEU 84 - HD2 ARG 344 lone 9 97 - 9 - 2.3/8315=3, ~3027=2...(4) QB LEU 84 - HD2 ARG 44 lone 9 97 - 9 - 2.3/8315=3, ~3027=2...(4) QE MET 83 - HD2 ARG 344 poor 7 63 - 12 - 8125/1.8=2, 3.3/1804=2...(5) QE MET 83 - HD2 ARG 44 poor 7 63 - 11 - 8125/1.8=2, 3.3/1804=2...(5) HB2 LEU 62 - HD2 ARG 344 lone 7 99 - 7 - ~2315=2, ~1801=1, ~2306=1 HB2 LEU 62 - HD2 ARG 44 lone 7 99 - 7 - ~2315=2, ~1801=1 HG2 ARG 78 - HD2 ARG 344 lone 6 76 - 8 - ~2823=1, ~2780=1, 2.9/1805=1 HG2 ARG 78 - HD2 ARG 44 lone 6 76 - 8 - ~2823=1, ~2780=1, 2.9/1805=1 HB2 ARG 108 - HD2 ARG 344 lone 5 87 - 5 - ~3665=1 HB2 ARG 108 - HD2 ARG 44 lone 5 87 - 5 - ~3665=1 HG3 PRO 109 - HD2 ARG 344 lone 4 100 - 4 - 2.3/1819=2, 2.3/3688=1 HB2 LEU 86 - HD2 ARG 44 lone 4 85 - 5 - ~3058=3 HB2 LEU 86 - HD2 ARG 344 lone 4 85 - 5 - ~3058=3 HG3 PRO 109 - HD2 ARG 44 lone 4 100 - 4 - 2.3/1819=2 HB2 LEU 45 - HD2 ARG 344 lone 3 97 - 4 - HB2 LEU 45 - HD2 ARG 44 lone 3 97 - 3 - QD LYS 80 - HD2 ARG 344 lone 1 100 - 1 - QD LYS 80 - HD2 ARG 44 lone 1 100 - 1 - HG3 ARG 103 - HD2 ARG 344 lone 1 100 - 1 - HG3 ARG 103 - HD2 ARG 44 lone 1 100 - 1 - HG LEU 89 - HD2 ARG 344 lone 1 93 - 1 - HG LEU 89 - HD2 ARG 44 lone 1 93 - 1 - 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 344 lone 0 29 - 0 - ?HB3 LEU 73 - HD2 ARG 44 lone 0 29 - 0 - Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 2 out of 28 assignments used, quality = 0.58: QB ARG 70 + HD2 ARG 344 OK 35 100 - 36 - 2.5/1818=8, 2.5/1805=5...(11) QB ARG 70 + HD2 ARG 44 OK 35 100 - 36 - 2.5/1818=8, 2.5/1805=5...(11) QG PRO 75 - HD2 ARG 344 lone 8 97 - 8 - 2702=1, 2.2/2675=1, 2.0/2701=1 QG PRO 75 - HD2 ARG 44 lone 7 97 - 7 - 2702=1, 2.2/2675=1 HB2 PRO 109 - HD2 ARG 344 lone 7 93 - 8 - ~650=4, 1.8/3688=1 HB2 PRO 109 - HD2 ARG 44 lone 7 93 - 7 - ~650=4, 1.8/3688=1 HB2 GLU 53 - HD2 ARG 44 lone 2 100 - 2 - HB2 GLU 53 - HD2 ARG 344 lone 2 100 - 2 - QB GLU 76 - HD2 ARG 344 lone 2 93 - 2 - QB GLU 76 - HD2 ARG 44 lone 2 93 - 2 - QB GLN 82 - HD2 ARG 344 lone 1 78 - 1 - QB GLN 82 - HD2 ARG 44 lone 1 78 - 1 - HB2 ARG 103 - HD2 ARG 44 lone 1 85 - 1 - HB2 ARG 103 - HD2 ARG 344 lone 1 85 - 1 - HB3 PRO 126 - HD2 ARG 344 lone 1 100 - 1 - HB3 PRO 126 - HD2 ARG 44 lone 1 100 - 1 - QB ARG 123 - HD2 ARG 44 lone 1 100 - 1 - QB ARG 123 - HD2 ARG 344 lone 1 100 - 1 - HG LEU 93 - HD2 ARG 44 lone 1 83 - 1 - HG LEU 93 - HD2 ARG 344 lone 1 83 - 1 - HB VAL 104 - HD2 ARG 344 lone 1 97 - 1 - HB VAL 104 - HD2 ARG 44 lone 1 97 - 1 - HB3 PRO 98 - HD2 ARG 344 lone 1 96 - 1 - HB3 PRO 98 - HD2 ARG 44 lone 1 96 - 1 - HB3 GLN 101 - HD2 ARG 344 lone 0 68 - 1 - HB3 GLN 101 - HD2 ARG 44 lone 0 68 - 1 - HB3 GLU 60 - HD2 ARG 44 lone 0 63 - 1 - HB3 GLU 60 - HD2 ARG 344 lone 0 63 - 1 - Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 4 out of 16 assignments used, quality = 0.59: HB2 MET 83 + HD3 ARG 344 OK 28 90 - 31 - 653/2.9=5, 314=4...(11) HB2 MET 83 + HD3 ARG 44 OK 27 90 - 30 - 653/2.9=5, 1.8/2959=3...(11) HG3 GLU 67 + HD3 ARG 344 OK 12 87 - 14 - ~2478=5, 653/2.9=5 HG3 GLU 67 + HD3 ARG 44 OK 12 87 - 13 - ~2478=5, 653/2.9=5 HG3 GLU 113 - HD3 ARG 344 lone 4 96 - 4 - 653/2.9=2, 3834/3.5=1 HG3 GLU 113 - HD3 ARG 44 lone 4 96 - 4 - 653/2.9=2, 3834/3.6=1 QG GLU 54 - HD3 ARG 344 lone 2 63 - 4 - 4.4/1834=2 QG GLU 54 - HD3 ARG 44 lone 2 63 - 4 - 4.4/1834=2 HG3 GLU 81 - HD3 ARG 344 lone 2 90 - 2 - HG3 GLU 81 - HD3 ARG 44 lone 2 90 - 2 - HG2 PRO 58 - HD3 ARG 344 lone 2 71 - 2 - HG2 PRO 58 - HD3 ARG 44 lone 2 71 - 2 - HG3 GLU 85 - HD3 ARG 344 lone 1 76 - 2 - HG3 GLU 85 - HD3 ARG 44 lone 1 76 - 2 - HB2 LEU 89 - HD3 ARG 344 lone 1 57 - 3 - HB2 LEU 89 - HD3 ARG 44 lone 1 57 - 3 - 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 - 3.0=100 HB3 ARG 44 + HG3 ARG 344 OK 96 97 - 99 - 1815=24, 3.0/1829=20...(41) QD2 LEU 62 - HG3 ARG 44 OK 18 85 - 21 - 2315/3.8=4, 1806/3.0=3...(10) QD2 LEU 62 - HG3 ARG 344 OK 18 85 - 21 - 2315/4.0=4, 1806/2.9=3...(9) QD1 LEU 73 - HG3 ARG 344 OK 17 73 - 23 - 1151/3.8=3, 1806/2.9=2...(10) QD1 LEU 73 - HG3 ARG 44 OK 15 73 - 21 - 1151/4.0=2, 1806/3.0=2...(9) ?HB3 LEU 73 - HG3 ARG 344 OK 14 43 - 33 - 656/4.0=29, 656/655=2 ?HB3 LEU 73 - HG3 ARG 44 poor 7 43 - 16 - 656/3.8=9, 656/655=6 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...(34) QD2 LEU 65 - HG3 ARG 44 OK 38 95 - 40 - 2374/3.0=5, 2370/3.0=5...(15) QD2 LEU 65 - HG3 ARG 344 OK 38 95 - 40 - 2374/2.9=5, 2370/3.0=5...(14) ?HB3 LEU 73 - HG3 ARG 344 lone 3 85 - 4 - ?HB3 LEU 73 - HG3 ARG 44 lone 3 85 - 4 - 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 - 3.0=100 HB2 ARG 44 + HG3 ARG 344 OK 98 100 - 98 - 3.0/1829=19, 1.8/1815=19...(38) HG3 ARG 78 - HG3 ARG 344 OK 15 85 - 18 - 2834/4.9=5, ~2823=2...(8) HG3 ARG 78 - HG3 ARG 44 OK 15 85 - 18 - 2834/4.9=5, ~2823=2...(8) HB3 LEU 68 - HG3 ARG 344 OK 10 89 - 11 - 1811/2.9=2, 1152/3.8=2 HB3 LEU 68 - HG3 ARG 44 OK 10 89 - 11 - 1811/3.0=2, 1152/4.0=2 HB3 LYS 80 - HG3 ARG 344 lone 6 100 - 5 - HB3 LYS 80 - HG3 ARG 44 lone 5 100 - 5 - QB ALA 117 - HG3 ARG 344 lone 3 73 - 5 - 3901/3.8=1 QB ALA 117 - HG3 ARG 44 lone 3 73 - 4 - 3901/4.0=1 ?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): 6 out of 18 assignments used, quality = 0.76: QB ALA 43 + HG3 ARG 344 OK 35 85 - 41 - 3.6/707=14, 4.9/1153=13...(7) QB ALA 43 + HG3 ARG 44 OK 30 85 - 35 - 1655/4.9=17, 1629/4.0=8...(7) QB ALA 95 + HG3 ARG 44 OK 19 78 - 24 - 8173/4.0=8, 8169/1.8=6...(5) QB ALA 95 + HG3 ARG 344 OK 18 78 - 23 - 8173/3.8=9, 8169/1.8=5...(5) HG LEU 45 + HG3 ARG 344 OK 12 71 - 17 - 4.9/692=10, 1825/2.9=3 HG LEU 45 + HG3 ARG 44 OK 11 71 - 15 - 1949/4.8=8, 1825/3.0=2...(4) QG ARG 74 - HG3 ARG 344 lone 8 100 - 8 - 2.1/1828=1, 4.8/1828=1 QG ARG 74 - HG3 ARG 44 lone 8 100 - 8 - 2.1/1828=1 QG ARG 66 - HG3 ARG 44 lone 4 100 - 4 - 1825/3.0=1 QG ARG 66 - HG3 ARG 344 lone 4 100 - 4 - 1825/2.9=1 HG12 ILE 100 - HG3 ARG 344 lone 3 95 - 3 - HG12 ILE 100 - HG3 ARG 44 lone 3 95 - 3 - QG ARG 48 - HG3 ARG 44 lone 3 63 - 4 - QG ARG 48 - HG3 ARG 344 lone 2 63 - 4 - HB3 LEU 122 - HG3 ARG 44 lone 1 81 - 1 - HB3 LEU 122 - HG3 ARG 344 lone 1 81 - 1 - ?HB3 LEU 73 - HG3 ARG 44 lone 1 50 - 1 - ?HB3 LEU 73 - HG3 ARG 344 lone 1 50 - 1 - Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 6 out of 18 assignments used, quality = 0.90: QB ALA 43 + HB3 ARG 44 OK 45 99 - 46 - 1655/4.0=22, 1629/3.0=11...(8) QB ALA 43 + HB3 ARG 344 OK 43 99 - 44 - 3.6/1849=11, 4.9/1151=8...(9) QB ALA 95 + HB3 ARG 44 OK 29 97 - 30 - 8173/3.0=11, 1711/3.0=6...(6) QB ALA 95 + HB3 ARG 344 OK 29 97 - 30 - 8173/3.0=11, 1711/2.9=5...(6) HG LEU 45 + HB3 ARG 344 OK 21 95 - 22 - 1949/4.6=8, 4.9/1848=5...(6) HG LEU 45 + HB3 ARG 44 OK 17 95 - 18 - 1949/4.6=10, 722/4.0=2...(4) QG ARG 66 - HB3 ARG 44 lone 8 97 - 9 - 4.3/948=2, ~1809=1 QG ARG 66 - HB3 ARG 344 lone 8 97 - 8 - 4.3/948=2 QG ARG 74 - HB3 ARG 344 lone 7 90 - 8 - 1824/2.9=2 QG ARG 74 - HB3 ARG 44 lone 7 90 - 7 - 1824/3.0=1 HG2 LYS 80 - HB3 ARG 344 lone 5 83 - 6 - HG2 LYS 80 - HB3 ARG 44 lone 5 83 - 5 - QG ARG 48 - HB3 ARG 344 lone 4 90 - 5 - QG ARG 48 - HB3 ARG 44 lone 4 90 - 5 - 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): 2 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...(39) HB3 PHE 50 - HG3 ARG 344 OK 44 100 - 44 - 2011/1.8=9, ~2014=6...(13) HB3 PHE 50 - HG3 ARG 44 OK 44 100 - 44 - 2011/1.8=9, ~2014=6...(13) HG2 MET 83 - HG3 ARG 344 OK 25 81 - 31 - ~1820=5, 1831/1.8=3...(15) HG2 MET 83 - HG3 ARG 44 OK 24 81 - 30 - ~1820=5, 1831/1.8=3...(15) HB2 CYS 69 - HG3 ARG 344 lone 9 92 - 9 - HB2 CYS 69 - HG3 ARG 44 lone 8 92 - 9 - 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 - 4.0=100 HA ARG 44 + HG3 ARG 344 OK 95 100 - 95 - 1153=24, 1830/1.8=15...(34) HB3 TRP 72 - HG3 ARG 44 OK 18 68 - 27 - 5.3/263=10, 6.5/199=8...(6) HB3 TRP 72 - HG3 ARG 344 OK 18 68 - 27 - 5.3/263=10, 6.5/199=9...(6) HG2 GLN 64 - HG3 ARG 44 OK 15 97 - 16 - 2340/3.8=4, 1830/1.8=2...(7) HG2 GLN 64 - HG3 ARG 344 OK 14 97 - 14 - 2340/4.0=3, 1830/1.8=2...(6) QB PRO 40 - HG3 ARG 44 lone 8 100 - 8 - 1812/3.0=1, 1807/3.0=1...(5) QB PRO 40 - HG3 ARG 344 lone 7 100 - 7 - 1812/2.9=1, 1807/2.9=1 HB3 ASP 120 - HG3 ARG 44 lone 4 87 - 5 - 1487/3.0=1 HB3 ASP 120 - HG3 ARG 344 lone 4 87 - 5 - 1487/2.9=1 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...(37) HD3 ARG 70 - HG3 ARG 344 OK 27 78 - 35 - 2598/4.0=8, ~1819=6...(12) HD3 ARG 70 - HG3 ARG 44 OK 27 78 - 35 - 2598/3.8=8, ~1819=6...(12) HD3 PRO 75 - HG3 ARG 344 OK 11 99 - 11 - ~1819=2, 4.8/1824=1...(4) HD3 PRO 75 - HG3 ARG 44 OK 11 99 - 11 - ~1819=2, 4.8/1824=1, 1803/3.0=1 QD ARG 74 - HG3 ARG 344 OK 10 98 - 10 - 2.1/1824=2, 1808/2.9=1...(4) QD ARG 74 - HG3 ARG 44 lone 10 98 - 10 - 2.1/1824=2, 1808/3.0=1 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...(34) 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 - 4.0=100 HA ARG 44 + HG2 ARG 344 OK 93 100 - 94 - 1153/1.8=20, 1154=17...(32) HG2 GLN 64 - HG2 ARG 44 OK 14 97 - 14 - 2340/3.8=4, 1827/1.8=2...(6) HG2 GLN 64 - HG2 ARG 344 OK 12 97 - 13 - 2340/4.0=3, 1827/1.8=2...(5) HB3 TRP 72 - HG2 ARG 44 poor 7 68 - 11 - 2643/4.9=3, 1827/1.8=3...(4) HB3 TRP 72 - HG2 ARG 344 poor 7 68 - 10 - 2643/4.9=3, 1827/1.8=2...(4) QB PRO 40 - HG2 ARG 44 lone 7 100 - 7 - 1812/3.0=1, 1807/3.0=1...(4) QB PRO 40 - HG2 ARG 344 lone 6 100 - 6 - 1812/2.9=1, 1807/2.9=1 HB3 ASP 120 - HG2 ARG 44 lone 4 87 - 5 - 1487/3.0=1 HB3 ASP 120 - HG2 ARG 344 lone 4 87 - 4 - 1487/2.9=1 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 89 100 - 89 - 1802/1.8=14, 3.0/1829=12...(33) HB3 PHE 50 - HG2 ARG 344 OK 42 100 - 43 - 2011=8, 1.8/2014=6...(15) HB3 PHE 50 - HG2 ARG 44 OK 42 100 - 42 - 2011=7, 1.8/2014=6...(15) HG2 MET 83 - HG2 ARG 344 OK 18 92 - 20 - ~1820=3, 1804/3.0=2...(11) HG2 MET 83 - HG2 ARG 44 OK 17 92 - 19 - ~1820=3, 1804/3.0=2...(11) HB2 CYS 69 - HG2 ARG 344 lone 6 98 - 6 - HB2 CYS 69 - HG2 ARG 44 lone 6 98 - 6 - HB2 PRO 97 - HG2 ARG 44 lone 1 63 - 2 - HB2 PRO 97 - HG2 ARG 344 lone 1 63 - 2 - 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 = 0.87: HD1 TRP 72 + HD3 ARG 344 OK 40 68 - 59 - 2.6/1836=19, ~263=12...(12) HD1 TRP 72 + HD3 ARG 44 OK 40 68 - 59 - 2.6/1836=19, ~263=12...(12) HZ PHE 47 + HD3 ARG 344 OK 25 76 - 33 - 2.2/312=7, 648/2.9=6...(7) HZ PHE 47 + HD3 ARG 44 OK 25 76 - 33 - 2.2/312=7, 648/2.9=6...(7) H LEU 86 + HD3 ARG 344 OK 18 95 - 19 - 4.3/3058=5, 1100/3.5=3...(6) H LEU 86 + HD3 ARG 44 OK 18 95 - 19 - 4.3/3058=5, 1100/3.6=3...(6) Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 4 out of 12 assignments used, quality = 0.97: HZ2 TRP 72 + HD3 ARG 344 OK 61 87 - 70 - 199/3.0=17, 2.8/1836=15...(13) HZ2 TRP 72 + HD3 ARG 44 OK 60 87 - 69 - 199/3.0=16, 2.8/1836=15...(13) HH2 TRP 72 + HD3 ARG 344 OK 56 92 - 61 - 184/1.8=15, 2.5/186=13...(10) HH2 TRP 72 + HD3 ARG 44 OK 56 92 - 60 - 184/1.8=14, 2.5/186=12...(10) QE PHE 47 - HD3 ARG 344 OK 38 93 - 40 - ~1837=12, 312=7...(9) QE PHE 47 - HD3 ARG 44 OK 37 93 - 40 - ~1837=11, 312=7...(9) H GLU 67 - HD3 ARG 344 lone 5 100 - 5 - 5.0/1820=2 H GLU 67 - HD3 ARG 44 lone 5 100 - 5 - 5.0/1820=2 H ILE 100 - HD3 ARG 344 lone 3 81 - 3 - H ILE 100 - HD3 ARG 44 lone 3 81 - 3 - H ARG 103 - HD3 ARG 44 lone 1 68 - 2 - H ARG 103 - HD3 ARG 344 lone 1 68 - 2 - Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 4 out of 6 assignments used, quality = 0.89: H ARG 44 + HD3 ARG 44 OK 63 71 - 88 - 6.0=72, 715/3.6=15...(9) H ARG 44 + HD3 ARG 344 OK 61 71 - 86 - 4.9/1802=14, 3.0/1149=14...(19) H GLU 54 + HD3 ARG 44 OK 13 95 - 14 - 715/3.6=2, 1845/5.2=2...(7) H GLU 54 + HD3 ARG 344 OK 13 95 - 14 - 715/3.5=2, 1845/5.4=2...(7) H GLU 53 - HD3 ARG 44 lone 7 100 - 7 - 1845/5.2=2, 4.6/706=1 H GLU 53 - HD3 ARG 344 lone 7 100 - 7 - 1845/5.4=1, 4.6/706=1 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 87 100 - 87 - 652=15, 3.8/1802=14...(23) H LEU 65 - HD3 ARG 344 OK 21 100 - 21 - 937/3.0=4, 4.8/2370=4...(7) H LEU 65 - HD3 ARG 44 OK 20 100 - 20 - 937/3.0=4, 4.8/2370=4...(7) Peak 1836 from c13no.peaks (10.34, 2.61, 42.84 ppm; 5.41 A): 2 out of 2 assignments used, quality = 0.91: HE1 TRP 72 + HD3 ARG 344 OK 71 97 - 74 - 263/3.0=17, ~199=13...(15) HE1 TRP 72 + HD3 ARG 44 OK 70 97 - 73 - 263/3.0=17, ~199=13...(15) Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 0 out of 4 assignments used, low quality = 0.44: QD PHE 47 - HD2 ARG 344 OK 25 99 - 26 - ~312=6, 2.2/1838=5...(6) QD PHE 47 - HD2 ARG 44 OK 25 99 - 25 - ~312=6, 2.2/1838=5...(6) HE21 GLN 105 - HD2 ARG 344 lone 2 100 - 2 - HE21 GLN 105 - HD2 ARG 44 lone 2 100 - 2 - Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 4 out of 12 assignments used, quality = 0.96: HZ2 TRP 72 + HD2 ARG 344 OK 60 87 - 69 - 199/3.0=18, 185=12...(13) HZ2 TRP 72 + HD2 ARG 44 OK 59 87 - 69 - 199/3.0=17, 185=12...(13) HH2 TRP 72 + HD2 ARG 344 OK 50 92 - 54 - 184=13, ~199=13...(8) HH2 TRP 72 + HD2 ARG 44 OK 49 92 - 54 - 184=13, 2.5/185=13...(8) QE PHE 47 - HD2 ARG 344 OK 38 93 - 41 - 2.2/1837=16, 312/1.8=7...(8) QE PHE 47 - HD2 ARG 44 OK 37 93 - 40 - 2.2/1837=16, 312/1.8=7...(8) H GLU 67 - HD2 ARG 44 lone 4 100 - 4 - H GLU 67 - HD2 ARG 344 lone 4 100 - 4 - H ARG 103 - HD2 ARG 44 lone 2 68 - 3 - 3.6/1589=1 H ARG 103 - HD2 ARG 344 lone 2 68 - 3 - 3.6/1589=1 H ILE 100 - HD2 ARG 44 lone 2 81 - 2 - H ILE 100 - HD2 ARG 344 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 84 93 - 90 - 3.8/1817=16, 652/1.8=15...(22) H LEU 65 - HD2 ARG 344 OK 19 87 - 21 - 4.8/1816=4, 937/3.0=4...(7) H LEU 65 - HD2 ARG 44 OK 18 87 - 21 - 4.8/1816=4, 937/3.0=4...(7) H ARG 66 - HD2 ARG 44 poor 6 60 - 10 - 5.0/1816=4, 947/3.0=2, 948/3.6=2 H ARG 66 - HD2 ARG 344 poor 6 60 - 10 - 5.0/1816=4, 947/3.0=2, 948/3.5=2 Peak 1840 from c13no.peaks (8.12, 1.50, 29.57 ppm; 4.95 A): 2 out of 8 assignments used, quality = 0.97: H LEU 45 + HB2 ARG 44 OK 93 93 - 100 - 4.6=100 H LEU 45 + HB2 ARG 344 OK 55 93 - 59 - 692/2.9=12, 124/4.0=12...(10) H LEU 62 - HB2 ARG 344 OK 17 100 - 17 - 879/3.0=5, 888/1.8=3...(6) H LEU 62 - HB2 ARG 44 OK 16 100 - 16 - 879/3.0=5, 888/1.8=3...(6) H GLN 64 - HB2 ARG 344 OK 13 100 - 13 - 1844/3.0=3, 181/4.7=2...(6) H GLN 64 - HB2 ARG 44 OK 13 100 - 13 - 1844/3.0=3, 181/5.1=2...(6) H LEU 93 - HB2 ARG 344 lone 8 98 - 8 - 1173/1.8=3, 1844/3.0=2 H LEU 93 - HB2 ARG 44 lone 8 98 - 8 - 1173/1.8=3, 1844/3.0=1 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 - 84 - 715=14, 708/1.8=14...(20) H GLU 54 - HB2 ARG 44 OK 17 100 - 17 - 1845/3.0=3, 1849/1.8=3...(8) H GLU 54 - HB2 ARG 344 OK 17 100 - 17 - 1849/1.8=3, 715=3...(8) H GLU 53 - HB2 ARG 44 lone 8 92 - 9 - 1845/3.0=2, 4.6/715=2...(4) H GLU 53 - HB2 ARG 344 lone 8 92 - 9 - 1845/3.0=2, 4.6/715=2...(4) Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.19 A): 6 out of 6 assignments used, quality = 0.91: HD1 TRP 72 + HA ARG 44 OK 50 87 - 58 - 54/3.0=16, 1651/4.9=12...(12) HD1 TRP 72 + HA ARG 344 OK 47 87 - 54 - 54/3.0=16, 226/3.0=9...(13) HZ PHE 47 + HA ARG 44 OK 33 92 - 36 - 5.8/1809=8, 2.2/1843=6...(9) HZ PHE 47 + HA ARG 344 OK 32 92 - 35 - 5.8/1809=8, 2.2/1843=6...(8) H LEU 86 + HA ARG 44 OK 15 100 - 15 - 1100/3.0=3, 1832/5.2=2...(6) H LEU 86 + HA ARG 344 OK 15 100 - 14 - 1100/3.0=3, 1832/5.4=2...(6) Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 4 out of 12 assignments used, quality = 0.93: HZ2 TRP 72 + HA ARG 44 OK 58 99 - 58 - 199/4.0=17, 185/5.2=10...(11) HZ2 TRP 72 + HA ARG 344 OK 58 99 - 58 - 199/3.8=18, 185/5.4=9...(12) QE PHE 47 + HA ARG 44 OK 40 97 - 41 - 4.4/1809=10, 4.4/1810=8...(9) QE PHE 47 + HA ARG 344 OK 39 97 - 40 - 4.4/1809=10, 4.4/1810=8...(8) H TRP 72 - HA ARG 44 OK 22 95 - 23 - 1652/4.9=8, 5.8/1842=5...(6) H TRP 72 - HA ARG 344 OK 16 95 - 17 - 5.8/1842=5, 283/3.0=3...(6) H ILE 100 - HA ARG 44 lone 3 100 - 3 - H ILE 100 - HA ARG 344 lone 3 100 - 3 - H ARG 103 - HA ARG 44 lone 3 100 - 3 - H GLU 67 - HA ARG 44 lone 3 60 - 4 - H ARG 103 - HA ARG 344 lone 3 100 - 3 - H GLU 67 - HA ARG 344 lone 3 60 - 4 - Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 2 out of 8 assignments used, quality = 0.98: H LEU 45 + HA ARG 44 OK 93 93 - 100 - 3.6=100 H LEU 45 + HA ARG 344 OK 70 93 - 75 - 124/3.0=15, 4.8/1153=13...(15) H LEU 62 - HA ARG 344 OK 28 100 - 28 - 879=7, 888/3.0=3...(10) H GLN 64 - HA ARG 344 OK 26 100 - 26 - 907=3, 4.7/895=2...(12) H LEU 62 - HA ARG 44 OK 26 100 - 26 - 879=6, 888/3.0=3...(8) H GLN 64 - HA ARG 44 OK 25 100 - 25 - 907=3, 1840/3.0=2...(13) H LEU 93 - HA ARG 344 OK 16 98 - 16 - 1173/3.0=2, 4.6/1809=2...(6) H LEU 93 - HA ARG 44 OK 13 98 - 13 - 1173/3.0=2, 4.6/1809=2...(5) 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 - 3.0=100 H ARG 44 + HA ARG 344 OK 71 89 - 80 - 124/3.6=12, 715/3.0=11...(24) H GLU 54 - HA ARG 44 OK 18 100 - 18 - 715/3.0=2, 124/3.6=2...(7) H GLU 54 - HA ARG 344 OK 17 100 - 17 - 715/3.0=2, 1849/3.0=2...(6) H GLU 53 - HA ARG 44 OK 12 99 - 12 - 3.0/3899=2, 1655/4.9=2...(4) H GLU 53 - HA ARG 344 OK 11 99 - 11 - 3.0/3899=2, 1841/3.0=1 Peak 1846 from c13no.peaks (7.65, 2.73, 60.63 ppm; 5.32 A): 4 out of 8 assignments used, quality = 0.80: H PHE 47 + HA ARG 344 OK 49 100 - 49 - 4.6/1847=13, 4.1/1809=11...(10) H PHE 47 + HA ARG 44 OK 47 100 - 47 - 4.6/1847=13, 4.1/1809=11...(10) HE21 GLN 64 + HA ARG 44 OK 14 100 - 14 - 912=2, 6.7/1844=2...(7) HE21 GLN 64 + HA ARG 344 OK 14 100 - 14 - 6.7/1844=2, 912=2...(7) H LEU 122 - HA ARG 344 lone 4 99 - 4 - 1323=1 H LEU 122 - HA ARG 44 lone 4 99 - 4 - 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 = 0.85: H ARG 46 + HA ARG 344 OK 62 99 - 63 - 663=20, 127/3.0=19...(10) H ARG 46 + HA ARG 44 OK 59 99 - 60 - 125/3.6=20, 663=19...(10) 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 70 100 - 70 - 692/2.9=15, 124/4.0=14...(12) H LEU 62 - HB3 ARG 344 OK 30 93 - 32 - 879/3.0=5, 888=3...(12) H LEU 62 - HB3 ARG 44 OK 29 93 - 31 - 879/3.0=5, 3.7/1595=3...(12) H GLN 64 - HB3 ARG 344 OK 15 76 - 20 - 4.7/938=3, 4.7/904=2...(9) H GLN 64 - HB3 ARG 44 OK 15 76 - 19 - 4.7/938=3, 1844/3.0=2...(9) H LEU 93 - HB3 ARG 344 OK 12 63 - 20 - 4.6/1172=2, 1173=2...(9) H LEU 93 - HB3 ARG 44 OK 12 63 - 19 - 4.6/1172=2, 1173=2...(9) H ALA 102 - HB3 ARG 44 lone 3 73 - 4 - H ALA 102 - HB3 ARG 344 lone 3 73 - 4 - 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 87 100 - 87 - 1841/1.8=15, 708=15...(22) H GLU 54 - HB3 ARG 44 OK 17 99 - 17 - 1841/1.8=3, 1845/3.0=3...(8) H GLU 54 - HB3 ARG 344 OK 17 99 - 17 - 1841/1.8=3, 1845/3.0=3...(8) H GLU 53 - HB3 ARG 44 lone 8 87 - 9 - 1845/3.0=2, 1841/1.8=2...(4) H GLU 53 - HB3 ARG 344 lone 8 87 - 9 - 1845/3.0=2, 1841/1.8=2...(4) H ALA 55 - HB3 ARG 44 lone 1 57 - 2 - 4.6/708=1 H ALA 55 - HB3 ARG 344 lone 1 57 - 2 - 4.6/708=1 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 - 4.8=100 H LEU 45 + HG2 ARG 344 OK 62 100 - 62 - 692/1.8=16, 4.8/1829=13...(9) H LEU 62 - HG2 ARG 344 OK 20 99 - 20 - 879/3.8=5, 3.7/1597=4...(6) H LEU 62 - HG2 ARG 44 OK 20 99 - 20 - 879/4.0=4, 3.7/1597=4...(5) H GLN 64 - HG2 ARG 344 OK 16 92 - 17 - 4.7/937=3, 181/4.0=3...(7) H GLN 64 - HG2 ARG 44 OK 16 92 - 17 - 4.7/937=3, 181/3.8=3...(7) H LEU 93 - HG2 ARG 344 OK 13 83 - 16 - 3.6/3229=3, 4.6/1171=3...(5) H LEU 93 - HG2 ARG 44 OK 12 83 - 15 - 3.6/3229=3, 4.6/1171=2...(5) Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 5 out of 24 assignments used, quality = 0.94: QD PHE 92 + HA LEU 362 OK 63 100 - 63 - 147/3.8=12, 145/3.7=12...(14) QD PHE 92 + HA LEU 62 OK 52 100 - 53 - ~187=10, 147/4.0=9...(12) HE22 GLN 59 + HA LEU 362 OK 34 99 - 34 - 857/3.8=12, 1.7/843=6...(7) HE22 GLN 59 + HA LEU 62 OK 31 99 - 31 - 857/4.0=10, 186/2.9=5...(6) HZ PHE 92 + HA LEU 362 OK 26 63 - 41 - ~187=11, 178/3.7=7...(8) H LEU 96 - HA LEU 362 OK 20 92 - 21 - 186/3.0=3, ~3369=2...(8) HZ PHE 92 - HA LEU 62 OK 19 63 - 31 - ~187=10, ~132=5...(7) H LEU 96 - HA LEU 62 OK 18 92 - 20 - 186/2.9=3, ~3369=2...(7) QD PHE 92 - HA LEU 345 OK 16 83 - 20 - 3200/4.0=4, 145/3.0=2...(8) QD PHE 92 - HA LEU 45 OK 16 83 - 20 - 3200/4.0=4, 145/3.0=2...(8) H LEU 96 - HA LEU 345 poor 9 71 - 12 - 1182/4.8=4 H PHE 50 - HA LEU 362 lone 6 71 - 9 - ~2033=2, 140/3.6=1...(4) H LEU 96 - HA LEU 45 lone 6 71 - 8 - H PHE 50 - HA LEU 62 lone 6 71 - 8 - ~2033=2, 140/3.6=1...(4) H PHE 50 - HA LEU 345 lone 4 52 - 8 - 4.6/759=4, ~2033=1 H PHE 50 - HA LEU 45 lone 4 52 - 8 - 4.6/759=4, ~2033=1 HZ PHE 92 - HA LEU 345 lone 4 45 - 8 - 2.2/112=1, ~132=1...(4) HZ PHE 92 - HA LEU 45 lone 4 45 - 8 - 2.2/112=1, ~132=1...(4) HE22 GLN 59 - HA LEU 345 lone 3 81 - 4 - HE22 GLN 59 - HA LEU 45 lone 3 81 - 4 - HE22 GLN 107 - HA LEU 62 lone 3 83 - 3 - HE22 GLN 107 - HA LEU 362 lone 3 83 - 3 - HE22 GLN 107 - HA LEU 345 lone 1 62 - 1 - HE22 GLN 107 - HA LEU 45 lone 1 62 - 1 - Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 5 out of 12 assignments used, quality = 0.96: H TRP 72 + HA LEU 373 OK 57 96 - 60 - 315/3.0=13, 227/4.7=11...(12) HZ2 TRP 72 + HA LEU 373 OK 52 99 - 52 - 198/3.9=20, 195/3.9=8...(11) HZ2 TRP 72 + HA LEU 73 OK 49 99 - 50 - 198/4.1=19, 195/4.1=8...(10) H TRP 72 + HA LEU 73 OK 41 96 - 43 - 315/3.0=16, 1341/4.1=9...(8) H ILE 100 + HA LEU 373 OK 38 100 - 38 - ~3462=5, 1341/3.9=3...(13) H ILE 100 - HA LEU 73 OK 37 100 - 36 - ~3462=4, 291/3.6=3...(13) H ARG 103 - HA LEU 373 OK 31 100 - 30 - 1341/3.9=3, 315/3.0=3...(14) H ARG 103 - HA LEU 73 OK 28 100 - 28 - 1341/4.1=3, 315/3.0=2...(12) QE PHE 47 - HA LEU 373 OK 22 97 - 22 - 1926/3.9=2, 317/3.0=2...(7) QE PHE 47 - HA LEU 73 OK 21 97 - 21 - 1926/4.1=2, 317/2.9=2...(7) H GLU 67 - HA LEU 73 OK 12 57 - 20 - 955/2.9=8, ~2464=3...(7) H GLU 67 - HA LEU 373 OK 11 57 - 20 - 955/3.0=8, ~2464=2...(7) 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 82 100 - 83 - 106/3.9=14, 289/3.6=14...(20) H ARG 108 - HA LEU 373 OK 15 76 - 19 - 290/3.6=4, ~318=4...(8) H ARG 108 - HA LEU 73 OK 14 76 - 18 - 290/3.6=4, ~318=3...(8) H ARG 124 - HA LEU 373 OK 11 99 - 11 - 290/3.6=1, 1907/3.0=1, 3.0/574=1 H ARG 124 - HA LEU 73 OK 10 99 - 10 - 290/3.6=1, 1907/2.9=1 H VAL 104 - HA LEU 373 poor 10 63 - 15 - ~3591=2, 725/3.0=2...(7) H VAL 104 - HA LEU 73 poor 9 63 - 15 - ~3591=2, 725/2.9=2...(7) H GLY 121 - HA LEU 373 lone 2 63 - 3 - H GLY 121 - HA LEU 73 lone 2 63 - 3 - 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 71 99 - 72 - 289/3.0=19, 1001/3.9=15...(13) H ARG 48 - HA LEU 373 lone 8 95 - 8 - 289/3.0=2, 1790/3.9=2 H ARG 48 - HA LEU 73 lone 7 95 - 8 - 289/3.0=2, 1790/4.1=2 Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 8 out of 14 assignments used, quality = 0.93: H LEU 118 + HA LEU 118 OK 73 73 - 100 - 3.0=100 H LEU 118 + HA LEU 418 OK 39 73 - 53 - 4.0/527=8, 531/3.6=7...(16) H ALA 43 + HA LEU 118 OK 16 100 - 16 - 698/3.0=5, 3906/3.0=4...(5) H ALA 43 + HA LEU 418 OK 16 100 - 16 - 698/3.0=5, 3906/3.0=4...(5) HE21 GLN 71 + HA LEU 418 OK 13 99 - 13 - 3906/3.0=3, 3908/3.0=3 HE21 GLN 71 + HA LEU 118 OK 13 99 - 13 - 3906/3.0=3, 3908/3.0=3...(4) H GLN 82 + HA LEU 118 OK 11 99 - 11 - 3904/4.4=3, 3906/3.0=2...(4) H GLN 82 + HA LEU 418 OK 10 99 - 10 - 3904/4.9=2, 3906/3.0=2...(4) H GLU 85 - HA LEU 418 poor 10 92 - 11 - 3906/3.0=2, 3908/3.0=2 H GLU 85 - HA LEU 118 poor 10 92 - 11 - 3906/3.0=2, 3908/3.0=2 H GLU 114 - HA LEU 118 poor 8 63 - 12 - 4.6/1857=3, 3916/3.8=1...(4) H GLU 114 - HA LEU 418 poor 8 63 - 12 - 4.6/1857=3, 3916/4.0=1...(4) H ALA 42 - HA LEU 118 lone 6 87 - 7 - 3908/3.0=2, 3906/3.0=2 H ALA 42 - HA LEU 418 lone 6 87 - 7 - 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 = 0.85: H ALA 115 + HA LEU 418 OK 33 100 - 33 - 534/2.9=6, 3907/3.0=4...(13) H ALA 115 + HA LEU 118 OK 32 100 - 32 - 534/3.0=6, 3907/3.0=4...(12) H VAL 104 + HA LEU 418 OK 24 78 - 30 - 727/3.0=4, ~3586=3...(13) H VAL 104 + HA LEU 118 OK 23 78 - 30 - 727/3.0=4, ~3586=3...(13) H ARG 70 + HA LEU 418 OK 14 87 - 17 - 196=5, 991/4.0=2...(7) H ARG 70 + HA LEU 118 OK 14 87 - 16 - 196=4, 3917/3.8=2...(6) H GLY 121 + HA LEU 418 OK 14 78 - 18 - 619=7, 1318/4.3=2...(7) H GLY 121 + HA LEU 118 OK 14 78 - 18 - 619=7, 1318/4.3=2...(7) H GLN 91 - HA LEU 418 lone 6 68 - 9 - 1152=4, 4.6/408=1 H GLN 91 - HA LEU 118 lone 6 68 - 9 - 1152=4, 4.6/408=1 H GLU 41 - HA LEU 418 lone 5 85 - 6 - H GLU 41 - HA LEU 118 lone 5 85 - 6 - H GLY 128 - HA LEU 418 lone 3 100 - 3 - H GLY 128 - HA LEU 118 lone 3 100 - 3 - Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 2 out of 2 assignments used, quality = 1.00: HE22 GLN 91 + HA GLN 91 OK 100 100 - 100 - 5.0=100 HE22 GLN 91 + HA GLN 391 OK 76 100 - 76 - 1.7/1859=16, 1161/3.7=14...(14) Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.15 A): 2 out of 6 assignments used, quality = 0.92: HE21 GLN 91 + HA GLN 91 OK 81 81 - 100 - 5.0=100 HE21 GLN 91 + HA GLN 391 OK 61 81 - 76 - 1.7/1858=16, 3227/3.7=13...(13) HE22 GLN 105 - HA GLN 91 lone 9 100 - 9 - 520=1 HE22 GLN 105 - HA GLN 391 lone 9 100 - 9 - 520=1 HE22 GLN 101 - HA GLN 91 lone 6 83 - 7 - 1.7/1860=2, 433/1861=1 HE22 GLN 101 - HA GLN 391 lone 6 83 - 7 - 1.7/1860=2, 433/1861=1 Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 4 out of 10 assignments used, quality = 0.76: H ALA 95 + HA GLN 91 OK 42 100 - 42 - 446/5.0=12, 4.6/1861=9...(7) H ALA 95 + HA GLN 391 OK 41 100 - 42 - 446/5.8=10, 426/3.6=8...(8) HE21 GLN 59 + HA GLN 91 OK 17 100 - 17 - 426/3.6=4, 1.7/867=2...(6) HE21 GLN 59 + HA GLN 391 OK 17 100 - 17 - 426/3.6=4, 1.7/867=2...(6) HE21 GLN 101 - HA GLN 91 lone 9 100 - 9 - 426/3.6=2, 1.7/1859=1 HE21 GLN 101 - HA GLN 391 lone 8 100 - 8 - 426/3.6=2, 1.7/1859=1 H GLY 57 - HA GLN 391 lone 6 100 - 6 - 426/3.6=2, 827/3.7=1 H GLY 57 - HA GLN 91 lone 6 100 - 6 - 426/3.6=2 H LEU 122 - HA GLN 391 lone 4 68 - 6 - 4.0/379=1 H LEU 122 - HA GLN 91 lone 4 68 - 6 - 4.0/379=1 Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 4 out of 12 assignments used, quality = 0.76: H GLY 94 + HA GLN 91 OK 41 100 - 41 - 430/3.6=12, 435=8...(8) H GLY 94 + HA GLN 391 OK 39 100 - 39 - 430/3.6=12, 435=8...(8) H GLU 90 + HA GLN 91 OK 21 63 - 34 - 403/3.0=12, ~1157=8...(6) H GLU 90 + HA GLN 391 OK 17 63 - 27 - 406/3.6=7, 4.6/1862=7...(7) H ALA 61 - HA GLN 391 lone 9 93 - 9 - 4.6/1863=3, 2.9/1604=2 H ALA 61 - HA GLN 91 lone 9 93 - 9 - 4.6/1863=3, 2.9/1604=2 H ALA 117 - HA GLN 91 lone 3 92 - 3 - H ALA 117 - HA GLN 391 lone 2 92 - 3 - H VAL 77 - HA GLN 91 lone 1 99 - 1 - H VAL 77 - HA GLN 391 lone 1 99 - 1 - H ARG 123 - HA GLN 391 lone 1 60 - 2 - H ARG 123 - HA GLN 91 lone 1 60 - 2 - 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 53 93 - 57 - 413/3.6=13, 3.1/378=11...(13) H ALA 115 - HA GLN 391 lone 5 92 - 5 - H ALA 115 - HA GLN 91 lone 5 92 - 5 - H VAL 119 - HA GLN 91 lone 4 60 - 6 - 420/3.6=2 H VAL 119 - HA GLN 391 lone 3 60 - 5 - 420/3.6=2 H GLY 128 - HA GLN 91 lone 2 99 - 2 - H GLY 128 - HA GLN 391 lone 2 99 - 2 - H ARG 70 - HA GLN 391 lone 1 57 - 2 - 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 = 0.84: H LEU 93 + HA GLN 91 OK 46 92 - 50 - 421/3.6=21, 4.6/1861=9...(9) H LEU 93 + HA GLN 391 OK 44 92 - 48 - 421/3.6=18, 4.6/1861=9...(11) H LEU 62 + HA GLN 91 OK 29 100 - 29 - 419/3.6=4, 2.9/3220=4...(11) H LEU 62 + HA GLN 391 OK 28 100 - 28 - 419/3.6=4, 2.9/3220=4...(10) H LEU 45 - HA GLN 391 lone 7 99 - 7 - 3.0/3220=2 H LEU 45 - HA GLN 91 lone 7 99 - 7 - 3.0/3220=2 H GLN 64 - HA GLN 91 lone 6 97 - 6 - 908/4.7=2, 419/3.6=1 H GLN 64 - HA GLN 391 lone 5 97 - 5 - 419/3.6=1 Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 4 out of 6 assignments used, quality = 0.97: H LEU 96 + HA LEU 93 OK 59 100 - 59 - 4.6/3261=11, 4.6/3260=11...(17) QD PHE 92 + HA LEU 93 OK 58 93 - 63 - ~444=9, 440/3.0=9...(21) H LEU 96 + HA LEU 393 OK 57 100 - 57 - 4.6/3261=11, 4.6/3260=10...(16) QD PHE 92 + HA LEU 393 OK 56 93 - 60 - 3289/4.0=7, 440/2.9=7...(20) HE22 GLN 59 - HA LEU 93 OK 14 87 - 16 - 1.7/1865=2, 440/3.0=2...(6) HE22 GLN 59 - HA LEU 393 OK 13 87 - 15 - 440/2.9=2, 1.7/1865=2...(7) Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 4 out of 10 assignments used, quality = 0.95: H ALA 95 + HA LEU 93 OK 64 100 - 64 - 423/3.6=22, 2.9/3274=10...(13) H ALA 95 + HA LEU 393 OK 58 100 - 59 - 423/3.6=16, 2.9/3274=9...(13) HE21 GLN 101 + HA LEU 93 OK 45 100 - 45 - 431/3.6=7, 1199/2.9=6...(14) HE21 GLN 101 + HA LEU 393 OK 38 100 - 38 - 431/3.6=7, 1199/3.0=6...(11) HE21 GLN 59 - HA LEU 93 OK 20 100 - 20 - 439/3.0=4, 1.7/1864=3...(7) HE21 GLN 59 - HA LEU 393 OK 17 100 - 17 - 439/2.9=4, 1.7/1864=2...(5) H GLY 57 - HA LEU 93 lone 7 100 - 7 - 439/3.0=2 H GLY 57 - HA LEU 393 lone 7 100 - 7 - 439/2.9=2 H LEU 122 - HA LEU 93 lone 4 68 - 5 - H LEU 122 - HA LEU 393 lone 4 68 - 5 - 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 75 96 - 79 - 438/2.9=13, 1178/3.0=12...(24) H ALA 61 - HA LEU 93 OK 14 68 - 21 - 438/3.0=3, 4.6/1867=3...(7) H GLU 90 - HA LEU 93 OK 14 90 - 16 - 1147/4.0=3, 1148/4.0=3...(6) H GLU 90 - HA LEU 393 OK 14 90 - 15 - 1147/4.0=3, 1148/4.0=3...(7) H ALA 61 - HA LEU 393 OK 13 68 - 20 - 438/2.9=4, 4.6/1867=2...(7) H ALA 117 - HA LEU 93 lone 8 100 - 8 - 1293/2.9=2, 438/3.0=1 H ALA 117 - HA LEU 393 lone 7 100 - 7 - 1293/3.0=2, 438/2.9=1 H VAL 77 - HA LEU 93 lone 7 87 - 8 - 438/3.0=1, 3280/2.9=1 H VAL 77 - HA LEU 393 lone 7 87 - 8 - 3280/3.0=1, 438/2.9=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 73 100 - 73 - 443=11, 438/3.6=10...(22) H LEU 62 - HA LEU 93 OK 25 96 - 27 - 177/3.6=4, 3281/2.9=2...(8) H LEU 62 - HA LEU 393 OK 24 96 - 25 - 177/3.6=4, 3281/3.0=2...(6) H LEU 45 - HA LEU 93 OK 23 81 - 28 - 4.9/3274=4, 684/2.9=3...(13) H LEU 45 - HA LEU 393 OK 22 81 - 27 - 4.9/3274=3, 684/3.0=3...(13) H GLN 64 - HA LEU 93 lone 10 100 - 10 - 3282/2.9=1, 422/3.6=1 H GLN 64 - HA LEU 393 lone 9 100 - 9 - 3282/3.0=1, 3281/3.0=1 HE1 HIS 51 - HA LEU 93 lone 4 68 - 5 - 255/4.9=1 HE1 HIS 51 - HA LEU 393 lone 2 68 - 3 - Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 2 out of 10 assignments used, quality = 0.57: HA ALA 43 + HB3 LEU 345 OK 35 78 - 45 - 1581/3.1=9, 1875/1.8=8...(14) HA ALA 43 + HB3 LEU 45 OK 34 78 - 44 - 1581/3.1=9, 1875/1.8=8...(12) HA GLU 90 - HB3 LEU 345 lone 7 96 - 7 - 1875/1.8=2 HA GLU 90 - HB3 LEU 45 lone 7 96 - 7 - 1875/1.8=2 HD2 PRO 75 - HB3 LEU 345 lone 4 68 - 5 - HD2 PRO 75 - HB3 LEU 45 lone 3 68 - 5 - HA ILE 100 - HB3 LEU 345 lone 2 92 - 2 - HA ILE 100 - HB3 LEU 45 lone 2 92 - 2 - HB3 SER 79 - HB3 LEU 345 lone 1 60 - 1 - HB3 SER 79 - HB3 LEU 45 lone 1 60 - 1 - Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.94: H ARG 46 + HB3 LEU 45 OK 86 93 - 93 - 4.6=85, 125/4.0=14...(10) H ARG 46 + HB3 LEU 345 OK 59 93 - 63 - 125/4.0=12, 667=12...(15) H LEU 87 - HB3 LEU 345 OK 15 96 - 15 - 1872/1.8=3, 1956/3.0=3...(6) H LEU 87 - HB3 LEU 45 OK 14 96 - 15 - 1872/1.8=3, 1956/3.0=3...(6) 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 94 99 - 96 - 4.0=91, 688/3.1=13...(15) H LEU 45 + HB3 LEU 345 OK 65 99 - 66 - 688/3.1=10, 125/4.2=9...(24) H LEU 62 - HB3 LEU 345 OK 36 100 - 36 - 884=6, 883/1.8=4...(12) H LEU 62 - HB3 LEU 45 OK 35 100 - 35 - 884=5, 883/1.8=4...(11) H LEU 93 - HB3 LEU 345 OK 26 92 - 29 - 3.0/755=3, ~3274=2...(12) H LEU 93 - HB3 LEU 45 OK 26 92 - 29 - 3.0/755=3, ~3274=2...(12) H GLN 64 - HB3 LEU 345 lone 3 97 - 3 - H GLN 64 - HB3 LEU 45 lone 3 97 - 3 - 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 77 99 - 78 - 4.0=59, 885/1.8=13...(12) H LEU 45 + HB2 LEU 45 OK 72 93 - 78 - 4.0=60, 687/1.8=11...(12) H LEU 62 + HB2 LEU 362 OK 62 99 - 62 - 885/1.8=10, 883=10...(23) H LEU 45 + HB2 LEU 345 OK 50 93 - 54 - 685=9, 687/1.8=8...(22) H LEU 62 - HB2 LEU 345 OK 30 100 - 30 - 883=5, 884/1.8=4...(13) H LEU 62 - HB2 LEU 45 OK 30 100 - 30 - 883=5, 884/1.8=4...(12) H LEU 45 - HB2 LEU 362 OK 24 93 - 25 - 685=4, 687/3.0=3...(10) H LEU 45 - HB2 LEU 62 OK 23 93 - 25 - 685=4, 687/3.0=3...(10) H LEU 93 - HB2 LEU 345 OK 21 98 - 21 - 1870/1.8=3, 4.8/3270=2...(10) H LEU 93 - HB2 LEU 45 OK 21 98 - 21 - 1870/1.8=3, 4.8/3270=2...(10) H LEU 93 - HB2 LEU 362 OK 18 98 - 18 - 1173/3.1=4, 2300/3.0=2...(7) H LEU 93 - HB2 LEU 62 OK 17 98 - 17 - 1173/3.1=3, 2300/3.0=2...(7) H GLN 64 - HB2 LEU 362 OK 15 100 - 16 - 180/4.4=4, 4.7/899=4...(7) H GLN 64 - HB2 LEU 62 OK 14 100 - 14 - 180/4.6=6, 1877/1.8=2...(5) H GLN 64 - HB2 LEU 345 lone 4 100 - 4 - 4.7/899=1 H GLN 64 - HB2 LEU 45 lone 3 100 - 3 - Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 3 out of 8 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 80 93 - 86 - 4.6=72, 667/1.8=18...(8) H ARG 46 + HB2 LEU 345 OK 53 93 - 57 - 667/1.8=12, 125/4.0=11...(13) H ARG 46 + HB2 LEU 62 OK 21 93 - 23 - 667/3.0=3, 665=3...(8) H ARG 46 - HB2 LEU 362 OK 21 93 - 22 - 667/3.0=3, 665=3...(8) H LEU 87 - HB2 LEU 345 OK 16 96 - 16 - 1869/1.8=3, 1956/3.0=2...(5) H LEU 87 - HB2 LEU 45 OK 16 96 - 16 - 1869/1.8=3, 1956/3.0=2...(5) H LEU 87 - HB2 LEU 362 OK 14 95 - 15 - 1103/3.1=3, 1108/1.8=2...(5) H LEU 87 - HB2 LEU 62 OK 14 95 - 15 - 1103/3.1=3, 1108/1.8=2...(5) Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 4 out of 26 assignments used, quality = 0.96: HA PRO 112 + HB3 LEU 362 OK 62 76 - 82 - ~8264=16, ~8266=16...(24) HA GLN 59 + HB3 LEU 362 OK 57 100 - 57 - 2196/3.1=11, 2198/1.8=8...(20) HA GLN 59 + HB3 LEU 62 OK 56 100 - 56 - 2196/3.1=11, 2198/1.8=8...(20) HA PRO 112 + HB3 LEU 62 OK 44 76 - 58 - 3745/3.1=8, 3742/3.0=7...(20) HA ALA 115 - HB3 LEU 362 OK 32 83 - 39 - ~1288=5, ~1678=5...(15) HA ALA 115 - HB3 LEU 62 OK 32 83 - 38 - ~1288=5, ~1678=5...(15) HA LEU 89 - HB3 LEU 362 OK 25 81 - 31 - 3177/3.1=4, 3.0/2297=4...(14) HA LEU 89 - HB3 LEU 62 OK 23 81 - 29 - 3177/3.1=4, 3.6/2296=3...(14) HA GLN 91 - HB3 LEU 362 OK 21 95 - 22 - 1863/3.6=3, ~1156=3...(10) HA GLN 91 - HB3 LEU 62 OK 20 95 - 22 - 1863/4.0=3, ~1156=3...(10) HA ARG 46 - HB3 LEU 62 poor 9 73 - 12 - ~1872=2, ~665=2, ~667=1 HA ARG 46 - HB3 LEU 362 poor 9 73 - 12 - ~1872=2, ~665=1, ~667=1 QA GLY 127 - HB3 LEU 62 lone 7 97 - 7 - ~288=2, ~8310=1 QA GLY 127 - HB3 LEU 362 lone 7 97 - 7 - ~288=1 HA GLN 105 - HB3 LEU 62 lone 3 89 - 4 - HA GLN 105 - HB3 LEU 362 lone 3 89 - 4 - HA GLN 82 - HB3 LEU 362 lone 3 100 - 3 - HA GLN 82 - HB3 LEU 62 lone 3 100 - 3 - QA GLY 106 - HB3 LEU 362 lone 2 100 - 2 - QA GLY 106 - HB3 LEU 62 lone 2 100 - 2 - HA GLN 71 - HB3 LEU 362 lone 1 78 - 2 - HA GLN 71 - HB3 LEU 62 lone 1 78 - 2 - QA GLY 121 - HB3 LEU 362 lone 1 83 - 1 - QA GLY 121 - HB3 LEU 62 lone 1 83 - 1 - QD PRO 38 - HB3 LEU 62 lone 1 60 - 1 - QD PRO 38 - HB3 LEU 362 lone 1 60 - 1 - Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 4 out of 52 assignments used, quality = 0.96: HA PRO 112 + HB2 LEU 362 OK 61 76 - 81 - ~8264=16, ~8266=16...(22) HA GLN 59 + HB2 LEU 362 OK 59 100 - 59 - 2196/3.1=11, 2198=10...(20) HA GLN 59 + HB2 LEU 62 OK 58 100 - 58 - 2196/3.1=11, 2198=9...(20) HA PRO 112 + HB2 LEU 62 OK 41 76 - 55 - 3745/3.1=8, 3742/3.0=7...(18) HA ARG 46 - HB2 LEU 45 OK 33 73 - 45 - 2.9/1872=10, ~667=9...(10) HA ALA 115 - HB2 LEU 362 OK 33 83 - 39 - 2.1/1682=5, ~1288=5...(14) HA ALA 115 - HB2 LEU 62 OK 32 83 - 39 - ~1288=5, 2.1/1682=5...(14) HA ARG 46 - HB2 LEU 345 OK 30 73 - 42 - 1959/4.2=7, 2.9/1872=6...(13) HA LEU 89 - HB2 LEU 362 OK 24 81 - 30 - 3177/3.1=4, ~1133=3...(14) HA LEU 89 - HB2 LEU 62 OK 22 81 - 28 - 3177/3.1=4, 3.6/1878=3...(14) HA LEU 89 - HB2 LEU 345 OK 20 80 - 25 - 364/3.1=3, 3.0/3170=2...(14) HA LEU 89 - HB2 LEU 45 OK 20 80 - 24 - 364/3.1=3, 3.0/3170=2...(14) HA GLN 91 - HB2 LEU 362 OK 18 95 - 19 - 3.0/1156=3, 1863/3.6=3...(9) HA GLN 91 - HB2 LEU 62 OK 18 95 - 19 - 3.0/1156=3, 1863/4.0=3...(9) HA ARG 46 - HB2 LEU 62 poor 9 73 - 12 - 2.9/1872=3, ~667=1...(4) HA ARG 46 - HB2 LEU 362 poor 9 73 - 12 - 2.9/1872=3, ~667=1...(4) HA GLN 59 - HB2 LEU 345 lone 8 100 - 8 - 2198=1 HA GLN 59 - HB2 LEU 45 lone 8 100 - 8 - 2198=1 QA GLY 127 - HB2 LEU 62 lone 7 97 - 8 - ~288=2, ~8310=1 QA GLY 127 - HB2 LEU 362 lone 7 97 - 7 - ~288=1 HA GLN 91 - HB2 LEU 345 lone 5 94 - 5 - 3220/3.0=1 HA GLN 91 - HB2 LEU 45 lone 5 94 - 5 - 3220/3.0=1 HA PRO 112 - HB2 LEU 345 lone 4 75 - 5 - HA PRO 112 - HB2 LEU 45 lone 4 75 - 5 - 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 362 lone 4 100 - 4 - HA GLN 105 - HB2 LEU 62 lone 3 89 - 4 - HA GLN 82 - HB2 LEU 62 lone 3 100 - 3 - HA GLN 105 - HB2 LEU 362 lone 3 89 - 4 - HA GLN 82 - HB2 LEU 345 lone 2 100 - 2 - HA GLN 82 - HB2 LEU 45 lone 2 100 - 2 - QA GLY 106 - HB2 LEU 345 lone 2 99 - 2 - QA GLY 106 - HB2 LEU 45 lone 2 99 - 2 - QA GLY 106 - HB2 LEU 362 lone 2 100 - 2 - QA GLY 106 - HB2 LEU 62 lone 1 100 - 1 - HA GLN 105 - HB2 LEU 45 lone 1 88 - 2 - HA GLN 105 - HB2 LEU 345 lone 1 88 - 2 - HA GLN 71 - HB2 LEU 362 lone 1 78 - 2 - HA GLN 71 - HB2 LEU 62 lone 1 78 - 2 - QA GLY 121 - HB2 LEU 362 lone 1 83 - 1 - QA GLY 121 - HB2 LEU 62 lone 1 83 - 1 - QA GLY 127 - HB2 LEU 45 lone 1 96 - 1 - QA GLY 127 - HB2 LEU 345 lone 1 96 - 1 - HA GLN 71 - HB2 LEU 345 lone 1 78 - 1 - HA GLN 71 - HB2 LEU 45 lone 1 78 - 1 - QD PRO 38 - HB2 LEU 62 lone 1 60 - 1 - QD PRO 38 - HB2 LEU 362 lone 1 60 - 1 - QA GLY 121 - HB2 LEU 345 lone 1 82 - 1 - QA GLY 121 - HB2 LEU 45 lone 1 82 - 1 - QD PRO 38 - HB2 LEU 345 lone 0 60 - 1 - QD PRO 38 - HB2 LEU 45 lone 0 60 - 1 - Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 4 out of 20 assignments used, quality = 0.79: HA ALA 43 + HB2 LEU 345 OK 38 78 - 49 - 1868/1.8=13, 1583=8...(14) HA ALA 43 + HB2 LEU 45 OK 38 78 - 49 - 1868/1.8=12, 1583=9...(14) HA GLU 90 + HB2 LEU 362 OK 26 95 - 27 - 8305/3.1=7, 3.0/1878=3...(14) HA GLU 90 + HB2 LEU 62 OK 25 95 - 26 - 8305/3.1=7, 3.0/1878=3...(14) HA ILE 100 - HB2 LEU 62 poor 10 91 - 11 - 8305/3.1=5, ~2310=1 HA ILE 100 - HB2 LEU 362 poor 10 91 - 11 - 8305/3.1=5, ~2310=1 HA GLU 90 - HB2 LEU 345 lone 7 96 - 8 - 1868/1.8=2, 3.0/1878=1 HA GLU 90 - HB2 LEU 45 lone 7 96 - 7 - 1868/1.8=2, 3.0/1878=1 HA ALA 43 - HB2 LEU 362 lone 5 78 - 6 - HA ALA 43 - HB2 LEU 62 lone 5 78 - 6 - HD2 PRO 75 - HB2 LEU 345 lone 4 68 - 5 - 1868/1.8=1 HD2 PRO 75 - HB2 LEU 45 lone 3 68 - 5 - 1868/1.8=1 HA ILE 100 - HB2 LEU 345 lone 2 92 - 2 - HA ILE 100 - HB2 LEU 45 lone 2 92 - 2 - HD2 PRO 75 - HB2 LEU 362 lone 2 68 - 3 - HD2 PRO 75 - HB2 LEU 62 lone 2 68 - 3 - HB3 SER 79 - HB2 LEU 345 lone 1 60 - 2 - HB3 SER 79 - HB2 LEU 45 lone 1 60 - 2 - HB3 SER 79 - HB2 LEU 362 lone 1 60 - 1 - HB3 SER 79 - HB2 LEU 62 lone 1 60 - 1 - Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 2 out of 10 assignments used, quality = 0.98: H LEU 62 + HB3 LEU 62 OK 92 96 - 96 - 4.0=90, 889/3.1=13...(18) H LEU 62 + HB3 LEU 362 OK 74 96 - 77 - 885=12, 889/3.1=12...(27) H LEU 93 - HB3 LEU 362 OK 25 100 - 25 - 1173/3.1=6, 2300/3.0=4...(7) H LEU 93 - HB3 LEU 62 OK 23 100 - 23 - 1173/3.1=5, 2300/3.0=3...(6) H GLN 64 - HB3 LEU 362 OK 23 100 - 23 - 4.7/901=7, 180/4.4=5...(7) H LEU 45 - HB3 LEU 362 OK 22 81 - 28 - 685/1.8=3, 687/3.0=3...(9) H LEU 45 - HB3 LEU 62 OK 22 81 - 27 - 685/1.8=3, 687/3.0=3...(8) H GLN 64 - HB3 LEU 62 OK 20 100 - 20 - 180/4.6=8, 2313/3.1=2...(7) 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): 3 out of 20 assignments used, quality = 0.95: H ALA 63 + HB2 LEU 62 OK 81 97 - 83 - 4.6=70, 901/1.8=17...(9) H ALA 63 + HB2 LEU 362 OK 57 97 - 59 - 901/1.8=14, 905/3.1=13...(11) H GLU 90 + HB2 LEU 362 OK 35 98 - 36 - 2296/1.8=4, 3.0/1875=4...(15) H GLU 90 - HB2 LEU 62 OK 34 98 - 35 - 2296/1.8=4, 3.0/1875=4...(13) H ALA 117 - HB2 LEU 362 OK 24 78 - 30 - 1299/3.1=7, 1295/3.0=6...(8) H ALA 117 - HB2 LEU 62 OK 23 78 - 29 - 1299/3.1=7, 1295/3.0=6...(8) H ALA 63 - HB2 LEU 345 OK 17 97 - 18 - 899=4, 4.6/883=2...(7) H ALA 63 - HB2 LEU 45 OK 16 97 - 16 - 899=3, 4.6/883=2...(7) H GLU 90 - HB2 LEU 345 OK 14 98 - 14 - 4.3/3170=2, 4.3/368=1...(6) H GLU 90 - HB2 LEU 45 OK 14 98 - 14 - 4.3/3170=2, 4.3/368=1...(6) H HIS 51 - HB2 LEU 362 lone 6 95 - 6 - 8311/3.1=2, 176/3.6=1 H HIS 51 - HB2 LEU 62 lone 6 95 - 6 - 8311/3.1=2 H ALA 117 - HB2 LEU 345 lone 3 78 - 4 - H ALA 117 - HB2 LEU 45 lone 3 78 - 4 - H THR 56 - HB2 LEU 362 lone 3 78 - 4 - 176/3.6=2 H THR 56 - HB2 LEU 62 lone 3 78 - 4 - 176/4.0=1 H HIS 51 - HB2 LEU 345 lone 2 94 - 2 - H HIS 51 - HB2 LEU 45 lone 2 94 - 2 - H THR 56 - HB2 LEU 345 lone 1 78 - 1 - H THR 56 - HB2 LEU 45 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 77 99 - 78 - 4006/3.1=21, 1882/1.8=21...(15) HA VAL 119 + HB3 LEU 122 OK 76 99 - 77 - 1882/1.8=20, 4006/3.1=20...(15) Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 2 out of 6 assignments used, quality = 0.96: H ARG 123 + HB3 LEU 122 OK 90 92 - 98 - 4.6=94, 1884/1.8=16...(18) H ARG 123 + HB3 LEU 422 OK 61 92 - 67 - 3.6/4001=12, 593/3.7=12...(18) H LEU 118 - HB3 LEU 422 OK 25 93 - 27 - 3989/3.0=5, ~4004=4...(7) H LEU 118 - HB3 LEU 122 OK 24 93 - 26 - 3989/3.0=5, ~4004=4...(7) H GLU 114 - HB3 LEU 422 OK 16 97 - 16 - 3989/3.0=3, 1884/1.8=2...(5) H GLU 114 - HB3 LEU 122 OK 15 97 - 16 - 3989/3.0=3, 1884/1.8=2...(5) 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 72 99 - 73 - 4006/3.1=20, 1879/1.8=18...(17) HA VAL 119 + HB2 LEU 122 OK 70 99 - 71 - 4006/3.1=19, 1879/1.8=18...(16) 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=94, 3985/3.0=18...(18) H ARG 123 + HB2 LEU 422 OK 65 98 - 67 - 3.6/562=12, 593/3.7=12...(18) H LEU 118 - HB2 LEU 422 OK 21 83 - 25 - 1881/1.8=4, 3989/3.0=4...(7) H LEU 118 - HB2 LEU 122 OK 20 83 - 24 - 1881/1.8=4, 3989/3.0=4...(7) H GLU 114 - HB2 LEU 422 OK 13 90 - 15 - 1881/1.8=3, 3989/3.0=2...(6) H GLU 114 - HB2 LEU 122 OK 13 90 - 14 - 1881/1.8=3, 3989/3.0=2...(6) H ALA 61 - HB2 LEU 422 lone 4 73 - 6 - H ALA 61 - HB2 LEU 122 lone 4 73 - 6 - Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 6 out of 12 assignments used, quality = 0.93: H GLY 121 + HB2 LEU 422 OK 63 98 - 65 - 1319=16, 617/3.7=16...(13) H GLY 121 + HB2 LEU 122 OK 58 98 - 59 - 617/4.0=17, 1319=15...(13) H ALA 115 + HB2 LEU 422 OK 22 97 - 23 - 3996/3.1=7, 3990/3.0=6...(8) H ALA 115 + HB2 LEU 122 OK 21 97 - 22 - 3996/3.1=7, 3990/3.0=6...(8) H VAL 104 + HB2 LEU 422 OK 13 98 - 13 - 592/3.7=3, 4.3/448=2...(4) H VAL 104 + HB2 LEU 122 OK 12 98 - 13 - 592/4.0=2, 4.3/448=2...(4) H ARG 70 - HB2 LEU 422 lone 4 100 - 4 - H ARG 70 - HB2 LEU 122 lone 4 100 - 4 - H GLY 128 - HB2 LEU 422 lone 4 89 - 4 - 3996/3.1=1, 3990/3.0=1 H GLY 128 - HB2 LEU 122 lone 4 89 - 4 - 3996/3.1=1, 3990/3.0=1 H GLU 41 - HB2 LEU 422 lone 2 99 - 2 - H GLU 41 - HB2 LEU 122 lone 2 99 - 2 - Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.51 A): 2 out of 32 assignments used, quality = 0.69: HA LEU 86 + HB3 LEU 389 OK 44 100 - 45 - 1888/1.8=10, 408/4.6=6...(15) HA LEU 86 + HB3 LEU 89 OK 44 100 - 44 - 1888/1.8=9, 408/4.3=6...(15) HA ARG 103 - HB3 LEU 89 lone 7 99 - 7 - 408/4.3=2, 1888/1.8=1 HA ARG 103 - HB3 LEU 389 lone 7 99 - 7 - 408/4.6=2, 1888/1.8=1 HA GLU 76 - HB3 LEU 389 lone 6 100 - 6 - 1888/1.8=2 HA GLU 76 - HB3 LEU 89 lone 6 100 - 6 - 1888/1.8=2 HA LEU 118 - HB3 LEU 389 lone 6 100 - 6 - 408/4.6=2, 1888/1.8=1 HA LEU 118 - HB3 LEU 89 lone 6 100 - 5 - 408/4.3=2, 1888/1.8=1 HA GLU 67 - HB3 LEU 389 lone 5 73 - 7 - 1888/1.8=2, 3.0/954=1 HA GLU 67 - HB3 LEU 89 lone 5 73 - 7 - 1888/1.8=2, 3.0/954=1 HA3 GLY 39 - HB3 LEU 389 lone 2 76 - 3 - HA3 GLY 39 - HB3 LEU 89 lone 2 76 - 3 - HA PRO 98 - HB3 LEU 389 lone 2 65 - 3 - HA PRO 98 - HB3 LEU 89 lone 2 65 - 3 - HA LEU 86 -?HB3 LEU 373 lone 2 51 - 3 - HA LEU 86 -?HB3 LEU 73 lone 2 51 - 3 - HA2 GLY 57 - HB3 LEU 389 lone 1 83 - 2 - HA2 GLY 57 - HB3 LEU 89 lone 1 83 - 2 - HA ARG 103 -?HB3 LEU 373 lone 1 49 - 1 - HA ARG 103 -?HB3 LEU 73 lone 1 49 - 1 - HA GLU 67 -?HB3 LEU 373 lone 1 31 - 2 - HA GLU 67 -?HB3 LEU 73 lone 1 31 - 2 - HA GLU 76 -?HB3 LEU 373 lone 0 50 - 1 - HA GLU 76 -?HB3 LEU 73 lone 0 50 - 1 - HA LEU 118 -?HB3 LEU 73 lone 0 50 - 1 - HA LEU 118 -?HB3 LEU 373 lone 0 50 - 1 - HA3 GLY 39 -?HB3 LEU 73 lone 0 32 - 1 - HA3 GLY 39 -?HB3 LEU 373 lone 0 32 - 1 - HA PRO 98 -?HB3 LEU 73 lone 0 27 - 1 - HA PRO 98 -?HB3 LEU 373 lone 0 27 - 1 - HA2 GLY 57 -?HB3 LEU 73 lone 0 36 - 1 - HA2 GLY 57 -?HB3 LEU 373 lone 0 36 - 1 - Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 2 out of 16 assignments used, quality = 0.62: HA LEU 86 + HB2 LEU 389 OK 39 97 - 40 - 1886/1.8=10, 4.0/3057=7...(14) HA LEU 86 + HB2 LEU 89 OK 38 97 - 39 - 1886/1.8=10, 4.0/3057=7...(14) HA GLU 67 - HB2 LEU 389 lone 7 96 - 8 - ~954=1, 1886/1.8=1 HA GLU 67 - HB2 LEU 89 lone 7 96 - 8 - ~954=1, 1886/1.8=1 HA GLU 76 - HB2 LEU 89 lone 7 99 - 7 - 1886/1.8=1 HA GLU 76 - HB2 LEU 389 lone 7 99 - 7 - 1886/1.8=1 HA LEU 118 - HB2 LEU 389 lone 6 99 - 6 - 408/4.6=2, 1886/1.8=1 HA LEU 118 - HB2 LEU 89 lone 5 99 - 6 - 408/4.3=2, 1886/1.8=1 HA ARG 103 - HB2 LEU 389 lone 5 87 - 6 - 1886/1.8=2, 408/4.6=1 HA ARG 103 - HB2 LEU 89 lone 5 87 - 6 - 1886/1.8=2, 408/4.3=1 HA3 GLY 39 - HB2 LEU 389 lone 4 97 - 4 - HA3 GLY 39 - HB2 LEU 89 lone 4 97 - 4 - HA2 GLY 57 - HB2 LEU 389 lone 2 99 - 2 - HA2 GLY 57 - HB2 LEU 89 lone 2 99 - 2 - HA GLU 60 - HB2 LEU 89 lone 1 76 - 2 - HA GLU 60 - HB2 LEU 389 lone 1 76 - 2 - 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 - 4.3=100 H GLU 90 + HB2 LEU 389 OK 54 90 - 60 - 1145/3.0=14, 1144=11...(12) H ALA 117 - HB2 LEU 389 OK 25 100 - 25 - 1891/1.8=4, 533/3.9=4...(8) H ALA 117 - HB2 LEU 89 OK 24 100 - 24 - 1891/1.8=4, 533/4.0=4...(8) H GLY 94 - HB2 LEU 389 lone 8 96 - 9 - 3186/3.0=2, 4.6/1175=1 H GLY 94 - HB2 LEU 89 lone 8 96 - 8 - 3186/3.0=2, 4.6/1175=1 H VAL 77 - HB2 LEU 389 lone 6 87 - 6 - 3.6/1888=2 H VAL 77 - HB2 LEU 89 lone 6 87 - 6 - 3.6/1888=2 H ALA 61 - HB2 LEU 89 lone 2 68 - 3 - H ALA 61 - HB2 LEU 389 lone 2 68 - 3 - 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 - 100 - 4.3=100 H GLU 90 + HB3 LEU 389 OK 60 97 - 62 - 1145/3.0=14, 1144/1.8=11...(12) H ALA 117 - HB3 LEU 389 OK 26 100 - 26 - 3.6/8139=6, 1889/1.8=4...(7) H ALA 117 - HB3 LEU 89 OK 25 100 - 26 - 3.6/8139=6, 1889/1.8=4...(7) H GLY 94 - HB3 LEU 389 lone 8 87 - 9 - 3186/3.0=2, 1889/1.8=1 H GLY 94 - HB3 LEU 89 lone 8 87 - 9 - 3186/3.0=2, 1889/1.8=1 H ALA 63 - HB3 LEU 389 poor 7 60 - 11 - 3.6/2287=2, 4.6/885=2...(5) H ALA 63 - HB3 LEU 89 poor 6 60 - 11 - 3.6/2287=2, 4.6/885=2...(5) H VAL 77 - HB3 LEU 389 lone 4 73 - 5 - 3.6/1886=1 H VAL 77 - HB3 LEU 89 lone 4 73 - 5 - 3.6/1886=1 H GLU 90 -?HB3 LEU 373 lone 2 47 - 4 - H GLU 90 -?HB3 LEU 73 lone 2 47 - 4 - H ALA 63 -?HB3 LEU 373 lone 1 24 - 5 - 901=1, 4.6/885=1 H ALA 63 -?HB3 LEU 73 lone 1 24 - 5 - H ALA 117 -?HB3 LEU 373 lone 1 51 - 2 - H ALA 117 -?HB3 LEU 73 lone 1 51 - 2 - H GLY 94 -?HB3 LEU 73 lone 1 39 - 2 - H GLY 94 -?HB3 LEU 373 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 = 0.93: QD2 LEU 73 +?HB3 LEU 73 OK 74 100 - 74 - 2.1/1896=19, 3.1/1911=18...(24) QD2 LEU 73 +?HB3 LEU 373 OK 74 100 - 74 - 2.1/1896=19, 3.1/1911=18...(24) Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 4 out of 6 assignments used, quality = 0.94: QD1 LEU 73 +?HB3 LEU 373 OK 71 99 - 72 - 2.1/1894=22, 2.1/1896=18...(16) QD1 LEU 73 +?HB3 LEU 73 OK 71 99 - 72 - 2.1/1894=22, 2.1/1896=18...(16) QD2 LEU 62 +?HB3 LEU 73 OK 16 97 - 17 - 8208/1911=2, 1777/1894=1...(4) QD2 LEU 62 +?HB3 LEU 373 OK 16 97 - 17 - 8208/1911=2, 1777/1894=1...(4) HB3 ARG 44 -?HB3 LEU 73 lone 6 83 - 7 - HB3 ARG 44 -?HB3 LEU 373 lone 6 83 - 7 - 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 73 OK 64 100 - 64 - 2.1/1894=22, 3.0/1911=18...(11) HG LEU 73 +?HB3 LEU 373 OK 64 100 - 64 - 2.1/1894=22, 3.0/1911=18...(11) QD2 LEU 93 -?HB3 LEU 373 lone 8 99 - 8 - 3276/1904=2 QD2 LEU 93 -?HB3 LEU 73 lone 8 99 - 8 - 3276/1904=2 QD1 LEU 45 -?HB3 LEU 73 lone 4 63 - 7 - 4.9/668=2, 2.1/1933=2 QD1 LEU 89 -?HB3 LEU 373 lone 4 73 - 6 - 2.1/1933=2, 4.8/1148=2 QD1 LEU 89 -?HB3 LEU 73 lone 4 73 - 6 - 2.1/1933=2, 4.8/1148=2 QD1 LEU 45 -?HB3 LEU 373 lone 4 63 - 6 - 2.1/1933=2, 4.9/668=1 Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 8 out of 32 assignments used, quality = 0.94: QE MET 83 +?HB3 LEU 373 OK 45 100 - 45 - 3.3/1898=9, 3.3/2961=7...(14) QE MET 83 +?HB3 LEU 73 OK 45 100 - 45 - 3.3/1898=9, 3.3/2961=7...(14) QB LEU 84 +?HB3 LEU 73 OK 30 95 - 32 - 2.3/1933=8, 2938/1894=5...(9) QB LEU 84 +?HB3 LEU 373 OK 30 95 - 32 - 2.3/1933=8, 2938/1894=5...(9) HG2 ARG 70 +?HB3 LEU 373 OK 24 73 - 33 - 3.8/1904=14, 5.0/278=8...(6) HG2 ARG 70 +?HB3 LEU 73 OK 24 73 - 32 - 3.8/1904=14, 5.0/278=7...(6) HB2 LEU 86 +?HB3 LEU 373 OK 15 100 - 15 - 4.0/1097=4, 4.3/1106=3 HB2 LEU 86 +?HB3 LEU 73 OK 15 100 - 15 - 4.0/1097=4, 4.3/1106=3 HB2 LEU 62 -?HB3 LEU 73 poor 10 90 - 11 - 3.1/1895=4 HB2 LEU 62 -?HB3 LEU 373 poor 10 90 - 11 - 3.1/1895=4 HB2 LEU 45 -?HB3 LEU 73 lone 9 95 - 9 - 4.6/668=2, 3.1/1933=2 HB2 ARG 108 -?HB3 LEU 73 lone 9 100 - 9 - 4.8/1904=3, 4.0/1906=2 HB2 ARG 108 -?HB3 LEU 373 lone 9 100 - 9 - 4.8/1904=3, 4.0/1906=2 HB2 LEU 45 -?HB3 LEU 373 lone 8 95 - 9 - 4.6/668=2, 3.1/1933=2 HB3 ARG 74 -?HB3 LEU 373 poor 7 60 - 12 - 4.0/999=9, 4.8/2681=2 HB3 ARG 74 -?HB3 LEU 73 poor 7 60 - 12 - 4.0/999=8, 4.8/2681=1 HG3 PRO 109 -?HB3 LEU 73 lone 6 83 - 7 - 2.3/1904=4 HG3 PRO 109 -?HB3 LEU 373 lone 6 83 - 7 - 2.3/1904=4 HG2 ARG 78 -?HB3 LEU 73 lone 3 100 - 3 - HG2 ARG 78 -?HB3 LEU 373 lone 3 100 - 3 - QB ARG 48 -?HB3 LEU 73 lone 3 93 - 3 - QB ARG 48 -?HB3 LEU 373 lone 3 93 - 3 - HG3 ARG 123 -?HB3 LEU 73 lone 2 90 - 2 - HG3 ARG 123 -?HB3 LEU 373 lone 2 90 - 2 - HG3 ARG 103 -?HB3 LEU 73 lone 2 71 - 3 - HG3 ARG 103 -?HB3 LEU 373 lone 2 71 - 3 - HB3 GLU 53 -?HB3 LEU 73 lone 2 78 - 3 - 2.5/1898=1 HB3 GLU 53 -?HB3 LEU 373 lone 2 78 - 3 - 2.5/1898=1 QD LYS 80 -?HB3 LEU 73 lone 2 65 - 2 - QD LYS 80 -?HB3 LEU 373 lone 2 65 - 2 - HB3 GLU 41 -?HB3 LEU 73 lone 1 65 - 1 - HB3 GLU 41 -?HB3 LEU 373 lone 1 65 - 1 - Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A): 6 out of 14 assignments used, quality = 0.83: HG3 MET 83 +?HB3 LEU 373 OK 40 98 - 40 - 1.8/2961=8, 5.0/1075=8...(13) HG3 MET 83 +?HB3 LEU 73 OK 39 98 - 40 - 1.8/2961=8, 5.0/1075=7...(13) QB GLN 71 +?HB3 LEU 373 OK 23 87 - 26 - 3.2/278=10, 3.9/281=7...(4) QB GLN 71 +?HB3 LEU 73 OK 22 87 - 25 - 3.2/278=10, 3.9/281=7...(4) HB2 LEU 68 +?HB3 LEU 73 OK 13 100 - 13 - 201=2, 3.0/196=2...(4) HB2 LEU 68 +?HB3 LEU 373 OK 12 100 - 12 - 201=2, 4.0/970=2...(4) HB3 GLN 64 -?HB3 LEU 373 lone 7 87 - 8 - 4.3/935=3 HB3 GLN 64 -?HB3 LEU 73 lone 7 87 - 8 - 4.3/935=3 QG GLU 53 -?HB3 LEU 73 lone 5 99 - 4 - QG GLU 53 -?HB3 LEU 373 lone 5 99 - 4 - QG GLU 90 -?HB3 LEU 373 lone 3 85 - 4 - 4.4/1148=3 QG GLU 90 -?HB3 LEU 73 lone 3 85 - 4 - 4.4/1148=2 HG2 PRO 98 -?HB3 LEU 373 lone 1 60 - 1 - HG2 PRO 98 -?HB3 LEU 73 lone 1 60 - 1 - Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 3 out of 12 assignments used, quality = 0.94: HA LEU 73 +?HB3 LEU 373 OK 73 99 - 73 - 4.1/1894=20, 2.9/1911=19...(13) HA LEU 73 +?HB3 LEU 73 OK 72 99 - 73 - 4.1/1894=20, 2.9/1911=19...(12) HD2 ARG 70 +?HB3 LEU 373 OK 25 100 - 25 - 5.2/1904=11, 3.0/1897=3...(5) HD2 ARG 70 -?HB3 LEU 73 OK 25 100 - 25 - 5.2/1904=11, 3.0/1897=3...(5) HD3 PRO 97 -?HB3 LEU 73 lone 6 99 - 6 - HD3 PRO 97 -?HB3 LEU 373 lone 6 99 - 6 - QD ARG 103 -?HB3 LEU 73 lone 4 90 - 4 - QD ARG 103 -?HB3 LEU 373 lone 4 90 - 4 - QD ARG 124 -?HB3 LEU 73 lone 3 99 - 3 - QD ARG 124 -?HB3 LEU 373 lone 3 99 - 3 - QD ARG 46 -?HB3 LEU 73 lone 2 68 - 4 - 5.3/668=2 QD ARG 46 -?HB3 LEU 373 lone 2 68 - 3 - 5.3/668=2 Peak 1900 from c13no.peaks (0.97, 1.26, 42.84 ppm; 3.72 A): 4 out of 14 assignments used, quality = 0.97: ?HB3 LEU 73 + HB2 LEU 373 OK 71 100 - 71 - 1911=20, 1894/3.1=18...(13) ?HB3 LEU 73 + HB2 LEU 73 OK 70 100 - 70 - 1911=20, 1894/3.1=18...(12) HG LEU 65 + HB2 LEU 373 OK 37 98 - 38 - 2375/3.1=4, 2.1/1901=4...(18) HG LEU 65 + HB2 LEU 73 OK 37 98 - 37 - 2375/3.1=4, 2.1/1901=4...(18) QG2 VAL 119 - HB2 LEU 373 OK 18 92 - 19 - ~3950=3, 1754/1.8=2...(6) QG2 VAL 119 - HB2 LEU 73 OK 17 92 - 19 - ~3950=3, 1754/1.8=2...(6) QD2 LEU 68 - HB2 LEU 73 OK 11 100 - 11 - 2483/2.9=1 QD2 LEU 68 - HB2 LEU 373 OK 11 100 - 11 - 2483/3.0=1 QG2 VAL 119 -?HB3 LEU 373 lone 2 80 - 2 - QG2 VAL 119 -?HB3 LEU 73 lone 2 80 - 2 - QD2 LEU 68 -?HB3 LEU 73 lone 1 92 - 1 - QD2 LEU 68 -?HB3 LEU 373 lone 1 92 - 1 - HG LEU 65 -?HB3 LEU 373 lone 1 88 - 1 - HG LEU 65 -?HB3 LEU 73 lone 1 88 - 1 - 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 - 94 - 2.1/243=14, 3.0/1911=12...(39) QD1 LEU 65 - HB2 LEU 373 OK 33 89 - 38 - 2.1/1900=5, 2361/3.1=4...(16) QD1 LEU 65 - HB2 LEU 73 OK 33 89 - 37 - 2.1/1900=5, 2361/3.1=4...(16) ?HB3 LEU 73 - HB2 LEU 373 OK 12 97 - 12 - 1003/4.6=2, 754/4.0=2...(4) ?HB3 LEU 73 - HB2 LEU 73 OK 12 97 - 12 - 1003/4.6=2, 754/4.0=2...(4) QD2 LEU 93 - HB2 LEU 373 poor 9 65 - 14 - 8277/3.1=1, ~3265=1...(5) QD2 LEU 93 - HB2 LEU 73 poor 9 65 - 13 - 8277/3.1=1, 1896/1.8=1 HG LEU 73 -?HB3 LEU 373 lone 3 69 - 5 - HG LEU 73 -?HB3 LEU 73 lone 3 69 - 5 - QD1 LEU 65 -?HB3 LEU 373 lone 1 77 - 2 - QD1 LEU 65 -?HB3 LEU 73 lone 1 77 - 2 - QD2 LEU 93 -?HB3 LEU 73 lone 1 55 - 1 - QD2 LEU 93 -?HB3 LEU 373 lone 1 55 - 1 - Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 8 out of 66 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 373 OK 76 100 - 76 - 2937/3.1=20, 8122/3.0=19...(21) QB LEU 84 + HB2 LEU 373 OK 75 95 - 80 - 2938/3.1=17, ~8312=13...(28) QB LEU 84 + HB2 LEU 73 OK 75 95 - 79 - 2938/3.1=17, ~8312=13...(27) QE MET 83 + HB2 LEU 73 OK 74 100 - 75 - 2937/3.1=19, 8122/3.0=19...(18) HB2 LEU 86 + HB2 LEU 373 OK 57 100 - 57 - ~3065=13, ~3068=10...(16) HB2 LEU 86 + HB2 LEU 73 OK 56 100 - 56 - ~3065=13, ~3068=10...(16) HB2 LEU 62 + HB2 LEU 373 OK 52 90 - 57 - ~1781=11, 3.1/8208=7...(23) HB2 LEU 62 + HB2 LEU 73 OK 51 90 - 56 - ~1781=10, 3.1/8208=7...(22) HG2 ARG 70 - HB2 LEU 373 OK 30 73 - 41 - 3.8/1905=8, 2608/4.6=8...(16) HG2 ARG 70 - HB2 LEU 73 OK 30 73 - 40 - 3.8/1905=8, 2608/4.6=7...(16) HG3 PRO 109 - HB2 LEU 373 OK 18 83 - 22 - 2.3/1905=4, ~1924=2...(5) HG3 PRO 109 - HB2 LEU 73 OK 18 83 - 21 - 2.3/1905=4, ~1784=2...(5) HB2 ARG 108 - HB2 LEU 373 OK 16 100 - 16 - 3659/4.6=5, 4.8/1905=2...(5) HB2 ARG 108 - HB2 LEU 73 OK 15 100 - 15 - 3659/4.6=5, 4.8/1905=2...(4) HB2 LEU 45 - HB2 LEU 373 OK 15 95 - 16 - ~1923=1, 152/3.1=1 HB2 LEU 45 - HB2 LEU 73 OK 15 95 - 16 - 152/3.1=1, ~1923=1, 1897/1.8=1 HB3 ARG 74 - HB2 LEU 73 OK 13 60 - 22 - 4.0/998=12, 4.8/2679=7 HB3 ARG 74 - HB2 LEU 373 OK 13 60 - 21 - 4.0/998=9, 4.8/2679=7, 996/4.6=2 QD LYS 80 - HB2 LEU 373 OK 11 65 - 17 - 2852/1.8=3, ~2885=3...(6) QD LYS 80 - HB2 LEU 73 OK 11 65 - 16 - 2852/1.8=3, ~2885=3...(6) HG3 ARG 103 - HB2 LEU 373 poor 8 71 - 12 - ~3066=1, ~449=1...(4) HB3 GLU 53 - HB2 LEU 373 poor 8 78 - 10 - 2081/1.8=1, 3.0/2075=1, ~2078=1 HG3 ARG 103 - HB2 LEU 73 poor 8 71 - 11 - ~3066=1, ~449=1...(4) HB3 GLU 53 - HB2 LEU 73 lone 8 78 - 10 - 2081/1.8=1, 3.0/2075=1 QB ARG 48 - HB2 LEU 373 lone 6 93 - 7 - 1991/4.6=1 QB ARG 48 - HB2 LEU 73 lone 6 93 - 7 - HG2 ARG 78 - HB2 LEU 373 lone 5 100 - 5 - HG2 ARG 78 - HB2 LEU 73 lone 5 100 - 5 - HG3 ARG 123 - HB2 LEU 373 lone 5 90 - 5 - HG3 ARG 123 - HB2 LEU 73 lone 4 90 - 4 - HB2 LEU 62 -?HB3 LEU 73 lone 4 78 - 5 - 3.1/8208=2, 3.1/8301=1 HB2 LEU 62 -?HB3 LEU 373 lone 4 78 - 5 - 3.1/8208=2, 3.1/8301=1 HB3 GLU 53 -?HB3 LEU 373 lone 3 66 - 4 - 2.5/2078=1 HB3 GLU 53 -?HB3 LEU 73 lone 3 66 - 4 - 2.5/2078=1 QE MET 83 -?HB3 LEU 373 lone 2 90 - 3 - QE MET 83 -?HB3 LEU 73 lone 2 90 - 3 - 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 373 lone 1 62 - 2 - HG2 ARG 70 -?HB3 LEU 73 lone 1 62 - 2 - HB2 ARG 108 -?HB3 LEU 73 lone 1 90 - 1 - HB2 ARG 108 -?HB3 LEU 373 lone 1 90 - 1 - HB3 ARG 74 -?HB3 LEU 373 lone 1 50 - 2 - HB2 LEU 45 -?HB3 LEU 373 lone 1 83 - 1 - HB2 LEU 45 -?HB3 LEU 73 lone 1 83 - 1 - HB3 ARG 74 -?HB3 LEU 73 lone 1 50 - 2 - HG3 PRO 109 -?HB3 LEU 73 lone 1 71 - 1 - HG3 PRO 109 -?HB3 LEU 373 lone 1 71 - 1 - HB2 LEU 86 -?HB3 LEU 373 lone 1 91 - 1 - HB2 LEU 86 -?HB3 LEU 73 lone 1 91 - 1 - HG2 ARG 78 -?HB3 LEU 373 lone 1 92 - 1 - HG2 ARG 78 -?HB3 LEU 73 lone 1 92 - 1 - HB3 GLU 41 - HB2 LEU 373 lone 1 65 - 1 - HB3 GLU 41 - HB2 LEU 73 lone 1 65 - 1 - QB ARG 48 -?HB3 LEU 373 lone 1 82 - 1 - QB ARG 48 -?HB3 LEU 73 lone 1 82 - 1 - HG3 ARG 123 -?HB3 LEU 73 lone 1 78 - 1 - HG3 ARG 123 -?HB3 LEU 373 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 73 lone 0 55 - 1 - QD LYS 80 -?HB3 LEU 373 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): 3 out of 56 assignments used, quality = 0.95: HG3 MET 83 + HB2 LEU 373 OK 74 93 - 79 - 2956/3.1=16, ~2949=11...(30) HG3 MET 83 + HB2 LEU 73 OK 73 93 - 78 - 2956/3.1=15, ~2949=11...(29) QB GLN 59 + HB2 LEU 373 OK 33 68 - 49 - 2.5/2206=7, 2.5/2205=7...(17) HB3 GLN 64 - HB2 LEU 373 OK 32 100 - 32 - ~2328=13, ~2327=11...(6) HB3 GLN 64 - HB2 LEU 73 OK 32 100 - 32 - ~2328=13, ~2327=11...(6) QB GLN 59 - HB2 LEU 73 OK 31 68 - 46 - 2.5/2206=6, 2.5/2205=5...(18) QB GLU 67 - HB2 LEU 73 OK 30 93 - 32 - ~955=8, ~2458=5...(11) QB GLU 67 - HB2 LEU 373 OK 29 93 - 31 - ~955=7, ~2458=5...(11) QB GLN 71 - HB2 LEU 373 OK 17 100 - 17 - ~278=5, 751/4.0=3...(5) HB2 GLU 60 - HB2 LEU 373 OK 16 97 - 17 - ~2233=3, 2236/1.8=3...(5) QB GLN 71 - HB2 LEU 73 OK 16 100 - 16 - ~278=5, 751/4.0=3...(5) HB2 GLU 60 - HB2 LEU 73 OK 15 97 - 15 - ~2233=3, 2236/1.8=3...(6) QB GLU 114 - HB2 LEU 373 OK 14 78 - 18 - 3.9/1285=6, ~1279=3...(5) QB GLU 114 - HB2 LEU 73 OK 14 78 - 18 - 3.9/1285=5, ~1279=3...(5) HB2 GLU 60 -?HB3 LEU 373 OK 14 87 - 16 - 4.0/865=4, 1.8/2233=3...(6) QB GLN 59 -?HB3 LEU 73 OK 14 57 - 23 - 2.5/2206=4, 2.5/2197=4...(7) QB GLN 59 -?HB3 LEU 373 OK 13 57 - 22 - 2.5/2197=4, 4.0/865=4...(7) HB2 GLU 60 -?HB3 LEU 73 OK 12 87 - 14 - 4.0/865=4, 1.8/2233=2...(6) HG2 PRO 109 - HB2 LEU 373 OK 12 57 - 20 - 2.3/1905=4, ~1924=2...(5) HG2 PRO 109 - HB2 LEU 73 OK 12 57 - 20 - 2.3/1905=4, ~1784=2...(5) QB GLU 85 - HB2 LEU 373 OK 10 95 - 11 - 4.7/1902=2, ~3030=1, 3033/1.8=1 QB GLU 85 - HB2 LEU 73 OK 10 95 - 10 - 4.7/1902=2, ~3030=1, 3033/1.8=1 HB2 LEU 68 - HB2 LEU 73 poor 9 65 - 14 - 3.1/1900=2, ~195=2...(6) QG GLU 53 - HB2 LEU 373 lone 9 89 - 10 - 2078/1.8=1, 3.4/2075=1 HB2 LEU 68 - HB2 LEU 373 poor 9 65 - 13 - 3.1/1900=2, 200/1.8=1...(6) QG GLU 53 - HB2 LEU 73 lone 9 89 - 10 - 2078/1.8=1, 3.4/2075=1 HB2 LEU 118 - HB2 LEU 373 lone 5 92 - 5 - HB2 LEU 118 - HB2 LEU 73 lone 5 92 - 5 - QG GLU 53 -?HB3 LEU 373 lone 5 77 - 6 - 2078=1 QG GLU 53 -?HB3 LEU 73 lone 5 77 - 6 - 2078=1 HB3 GLN 64 -?HB3 LEU 373 lone 3 90 - 4 - HB3 GLN 64 -?HB3 LEU 73 lone 3 90 - 4 - HG3 PRO 40 - HB2 LEU 373 lone 2 71 - 3 - HG3 PRO 40 - HB2 LEU 73 lone 2 71 - 2 - HG3 MET 83 -?HB3 LEU 373 lone 2 82 - 2 - HG3 MET 83 -?HB3 LEU 73 lone 2 82 - 2 - QG GLU 90 - HB2 LEU 373 lone 2 100 - 2 - QB GLU 114 -?HB3 LEU 373 lone 2 66 - 2 - QG GLU 90 - HB2 LEU 73 lone 2 100 - 2 - QB GLU 114 -?HB3 LEU 73 lone 2 66 - 2 - QB GLU 67 -?HB3 LEU 73 lone 2 82 - 2 - QB GLU 67 -?HB3 LEU 373 lone 2 82 - 2 - QG GLU 90 -?HB3 LEU 373 lone 1 91 - 1 - QG GLU 90 -?HB3 LEU 73 lone 1 91 - 1 - QB GLU 85 -?HB3 LEU 373 lone 1 83 - 1 - QB GLU 85 -?HB3 LEU 73 lone 1 83 - 1 - HB2 LEU 118 -?HB3 LEU 373 lone 1 80 - 1 - HB2 LEU 118 -?HB3 LEU 73 lone 1 80 - 1 - QB GLN 71 -?HB3 LEU 73 lone 1 90 - 1 - QB GLN 71 -?HB3 LEU 373 lone 1 90 - 1 - HB2 LEU 68 -?HB3 LEU 73 lone 1 55 - 1 - HB2 LEU 68 -?HB3 LEU 373 lone 1 55 - 1 - 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 373 lone 1 59 - 1 - HG3 PRO 40 -?HB3 LEU 73 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 = 0.58: HA ARG 70 +?HB3 LEU 373 OK 35 95 - 37 - 3.6/278=11, 5.2/1899=5...(13) HA ARG 70 +?HB3 LEU 73 OK 35 95 - 37 - 3.6/278=10, 5.2/1899=5...(13) HD3 PRO 109 -?HB3 LEU 73 poor 8 57 - 13 - 4.8/1906=2, 319/1906=2...(5) HD3 PRO 109 -?HB3 LEU 373 poor 8 57 - 13 - 4.8/1906=2, 319/1906=2...(5) Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 4 out of 8 assignments used, quality = 0.86: HA ARG 70 + HB2 LEU 373 OK 54 95 - 57 - 1904/1.8=16, 2610/4.6=16...(16) HA ARG 70 + HB2 LEU 73 OK 53 95 - 57 - 1904/1.8=16, 2610/4.6=16...(16) HD3 PRO 109 + HB2 LEU 373 OK 20 57 - 34 - 314/4.6=6, 319/4.0=6...(9) HD3 PRO 109 + HB2 LEU 73 OK 19 57 - 34 - 314/4.6=6, 319/4.0=5...(11) HA ARG 70 -?HB3 LEU 73 lone 2 83 - 2 - HA ARG 70 -?HB3 LEU 373 lone 2 83 - 2 - HD3 PRO 109 -?HB3 LEU 73 lone 1 47 - 2 - HD3 PRO 109 -?HB3 LEU 373 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 = 0.92: H LEU 73 +?HB3 LEU 373 OK 71 99 - 72 - 4.5/1894=19, 753=17...(13) H LEU 73 +?HB3 LEU 73 OK 71 99 - 72 - 4.5/1894=19, 753=17...(13) H ARG 108 -?HB3 LEU 73 lone 8 87 - 9 - 4.8/1904=3 H ARG 108 -?HB3 LEU 373 lone 8 87 - 9 - 4.8/1904=3 H ARG 124 -?HB3 LEU 73 lone 4 100 - 4 - H ARG 124 -?HB3 LEU 373 lone 4 100 - 4 - H ARG 78 -?HB3 LEU 73 lone 2 63 - 3 - H ARG 78 -?HB3 LEU 373 lone 2 63 - 3 - H CYS 49 -?HB3 LEU 73 lone 1 60 - 2 - H CYS 49 -?HB3 LEU 373 lone 1 60 - 2 - 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 - 4.0=100 H LEU 73 + HB2 LEU 373 OK 88 99 - 89 - 106/3.1=17, 752=17...(22) H ARG 108 - HB2 LEU 373 OK 15 87 - 17 - 290/4.6=3, 4.8/1905=2...(7) H ARG 108 - HB2 LEU 73 OK 14 87 - 16 - 290/4.6=3, 4.8/1905=2...(7) H ARG 124 - HB2 LEU 373 lone 10 100 - 9 - 1854/3.0=1, 1789/3.1=1...(5) H ARG 124 - HB2 LEU 73 lone 9 100 - 9 - 1854/2.9=1, 1789/3.1=1...(5) H LEU 73 -?HB3 LEU 373 lone 5 89 - 6 - H LEU 73 -?HB3 LEU 73 lone 5 89 - 6 - H CYS 49 - HB2 LEU 373 lone 2 60 - 3 - 138/4.6=1 H CYS 49 - HB2 LEU 73 lone 2 60 - 3 - 138/4.6=1 H ARG 78 - HB2 LEU 373 lone 1 63 - 2 - H ARG 78 - HB2 LEU 73 lone 1 63 - 2 - H ARG 108 -?HB3 LEU 73 lone 1 75 - 1 - H ARG 108 -?HB3 LEU 373 lone 1 75 - 1 - H ARG 124 -?HB3 LEU 73 lone 1 91 - 1 - H ARG 124 -?HB3 LEU 373 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 73 lone 0 50 - 1 - H CYS 49 -?HB3 LEU 373 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 91 100 - 91 - 1930/2.1=17, 1931=16...(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 98 100 - 98 - 3.1/1909=17, 243/2.1=17...(41) QB ALA 116 - HG LEU 373 OK 43 96 - 45 - 8141/3.0=19, 1618/2.1=8...(11) QB ALA 116 - HG LEU 73 OK 42 96 - 44 - 8141/3.0=19, 1618/2.1=8...(11) HG3 GLN 91 - HG LEU 373 OK 11 83 - 14 - 3215/3.0=2, ~3213=2...(7) HG3 GLN 91 - HG LEU 73 poor 9 83 - 11 - 3215/3.0=1, 1920/2.1=1...(5) ?HB3 LEU 73 - HG LEU 373 lone 5 92 - 6 - 243/2.1=1 ?HB3 LEU 73 - HG LEU 73 lone 5 92 - 6 - 243/2.1=1 QG2 THR 56 - HG LEU 373 lone 3 73 - 4 - QG2 THR 56 - HG LEU 73 lone 3 73 - 4 - Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 4 out of 8 assignments used, quality = 0.91: HB2 LEU 73 +?HB3 LEU 373 OK 67 100 - 67 - 3.1/1894=19, 3.0/1896=16...(12) HB2 LEU 73 +?HB3 LEU 73 OK 67 100 - 67 - 3.1/1894=19, 3.0/1896=16...(12) QB ALA 116 +?HB3 LEU 73 OK 10 96 - 11 - 1618/1895=1, 2.9/980=1 QB ALA 116 +?HB3 LEU 373 OK 10 96 - 11 - 1618/1895=1, 2.9/980=1 HG3 GLN 91 -?HB3 LEU 73 lone 3 83 - 3 - HG3 GLN 91 -?HB3 LEU 373 lone 3 83 - 3 - QG2 THR 56 -?HB3 LEU 73 lone 2 73 - 3 - QG2 THR 56 -?HB3 LEU 373 lone 2 73 - 3 - Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.08 A): 4 out of 30 assignments used, quality = 0.98: QE MET 83 + HG LEU 373 OK 68 100 - 68 - 2937/2.1=20, 8122=19...(16) QE MET 83 + HG LEU 73 OK 67 100 - 67 - 2937/2.1=20, 8122=19...(16) QB LEU 84 + HG LEU 373 OK 60 81 - 75 - 2938/2.1=14, ~8312=14...(24) QB LEU 84 + HG LEU 73 OK 60 81 - 75 - 2938/2.1=14, ~8312=14...(24) HB2 LEU 86 - HG LEU 373 OK 43 96 - 45 - ~3065=12, ~3068=10...(12) HB2 LEU 86 - HG LEU 73 OK 43 96 - 44 - ~3065=12, ~3068=10...(12) HB2 LEU 62 - HG LEU 373 OK 34 73 - 47 - ~1781=11, 3.1/1915=5...(17) HB2 LEU 62 - HG LEU 73 OK 34 73 - 46 - ~1781=10, 3.1/1915=5...(17) HG LEU 86 - HG LEU 373 OK 23 60 - 39 - ~3068=14, ~3065=9...(8) HG LEU 86 - HG LEU 73 OK 23 60 - 38 - ~3068=14, ~3065=9...(8) HB2 LEU 45 - HG LEU 373 OK 10 81 - 12 - ~1923=1 HB2 LEU 45 - HG LEU 73 poor 10 81 - 12 - ~1923=1 HG3 PRO 109 - HG LEU 373 poor 8 63 - 13 - ~1784=2, ~1924=2...(4) HG3 PRO 109 - HG LEU 73 poor 8 63 - 13 - ~1784=2, ~1924=2...(4) HB3 ARG 74 - HG LEU 373 lone 7 81 - 8 - 4.0/1003=4 HB2 ARG 108 - HG LEU 373 lone 6 95 - 7 - 4.0/1936=1 HB2 ARG 108 - HG LEU 73 lone 6 95 - 6 - 4.0/1936=1 HB3 ARG 74 - HG LEU 73 lone 6 81 - 7 - 4.0/1003=3 HB3 GLU 53 - HG LEU 373 lone 6 93 - 6 - HB3 GLU 53 - HG LEU 73 lone 6 93 - 6 - QB ARG 48 - HG LEU 373 lone 4 99 - 4 - QB ARG 48 - HG LEU 73 lone 4 99 - 4 - HG2 ARG 78 - HG LEU 373 lone 3 99 - 3 - HB3 ARG 124 - HG LEU 373 lone 3 78 - 4 - HG2 ARG 78 - HG LEU 73 lone 3 99 - 3 - HB3 ARG 124 - HG LEU 73 lone 3 78 - 4 - HG3 ARG 123 - HG LEU 373 lone 3 73 - 4 - HG3 ARG 123 - HG LEU 73 lone 3 73 - 3 - HB3 GLU 41 - HG LEU 373 lone 1 85 - 1 - HB3 GLU 41 - HG LEU 73 lone 1 85 - 1 - Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 10 out of 26 assignments used, quality = 0.86: HB2 GLN 64 + HG LEU 373 OK 28 96 - 29 - 2328/3.0=15, ~2327=9...(4) HB2 GLN 64 + HG LEU 73 OK 28 96 - 29 - 2328/3.0=15, ~2327=9...(4) HG2 PRO 97 + HG LEU 373 OK 17 97 - 17 - ~3376=2, 2.3/1914=2...(8) HG2 PRO 97 + HG LEU 73 OK 16 97 - 17 - ~3376=2, 2.3/1914=2...(8) HB VAL 119 + HG LEU 373 OK 15 71 - 21 - ~3950=7, ~1900=2...(9) HB VAL 119 + HG LEU 73 OK 15 71 - 21 - ~3950=7, ~1900=2...(9) HB VAL 88 + HG LEU 373 OK 15 63 - 24 - ~3148=5, ~8196=4...(8) HB VAL 88 + HG LEU 73 OK 15 63 - 24 - ~3148=5, ~8196=4...(8) HB2 LEU 89 + HG LEU 373 OK 12 60 - 20 - 4.3/1147=3, ~3177=3...(5) HB2 LEU 89 + HG LEU 73 OK 12 60 - 20 - 4.3/1147=3, ~3177=3...(5) QB GLN 107 - HG LEU 373 lone 7 100 - 7 - ~3619=2, 4.0/1936=2 QB GLN 107 - HG LEU 73 lone 7 100 - 7 - ~3619=2, 4.0/1936=2 QG GLU 125 - HG LEU 373 lone 6 98 - 6 - ~4061=5 QG GLU 125 - HG LEU 73 lone 6 98 - 6 - ~4061=5 HG3 GLU 114 - HG LEU 373 lone 4 71 - 6 - ~3879=1, 3876/3.0=1 HG3 GLU 114 - HG LEU 73 lone 4 71 - 6 - ~3879=1 HB2 PRO 38 - HG LEU 373 lone 2 63 - 3 - HB2 PRO 38 - HG LEU 73 lone 2 63 - 3 - HG3 GLU 76 - HG LEU 373 lone 1 97 - 1 - HG3 GLU 76 - HG LEU 73 lone 1 97 - 1 - HB2 PRO 126 - HG LEU 373 lone 1 89 - 1 - HB2 PRO 126 - HG LEU 73 lone 1 89 - 1 - HG2 PRO 40 - HG LEU 373 lone 1 63 - 2 - HG2 PRO 40 - HG LEU 73 lone 1 63 - 2 - HG2 GLU 41 - HG LEU 373 lone 1 81 - 1 - HG2 GLU 41 - HG LEU 73 lone 1 81 - 1 - 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...(32) HD2 ARG 70 - HG LEU 373 OK 27 100 - 28 - 1899/3.0=4, 1922/2.1=4...(10) HD2 ARG 70 - HG LEU 73 OK 27 100 - 27 - 1899/3.0=4, 1922/2.1=3...(10) HD3 PRO 97 - HG LEU 373 OK 19 100 - 19 - 3376/3.0=3, 4.7/3318=3...(7) HD3 PRO 97 - HG LEU 73 OK 19 100 - 19 - 3376/3.0=3, 4.7/3318=3...(7) HB2 PHE 50 - HG LEU 373 OK 14 63 - 22 - ~279=4, ~2009=4...(8) HB2 PHE 50 - HG LEU 73 OK 13 63 - 21 - ~279=4, ~2009=4...(8) QD ARG 103 - HG LEU 373 OK 11 95 - 12 - 3561/4.9=2, 1783/2.1=2...(5) QD ARG 103 - HG LEU 73 OK 11 95 - 11 - 1783/2.1=2, 3561/5.2=1...(5) QD ARG 124 - HG LEU 373 lone 6 97 - 6 - QD ARG 124 - HG LEU 73 lone 5 97 - 6 - QD ARG 46 - HG LEU 73 lone 2 76 - 3 - QD ARG 46 - HG LEU 373 lone 2 76 - 3 - 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 81 100 - 81 - 8277=16, 1930/2.1=14...(34) QD2 LEU 62 - HG LEU 373 OK 34 100 - 34 - 1777/2.1=4, 8208/3.0=4...(11) QD2 LEU 62 - HG LEU 73 OK 34 100 - 34 - 8208/3.0=4, 1777/2.1=4...(11) HB3 ARG 44 - HG LEU 373 lone 7 93 - 7 - 1777/2.1=1 HB3 ARG 44 - HG LEU 73 lone 7 93 - 7 - 1777/2.1=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 = 0.94: QD1 LEU 87 + QD1 LEU 373 OK 46 93 - 49 - 3115=12, 2.1/3110=8...(13) QD1 LEU 87 + QD1 LEU 73 OK 45 93 - 49 - 3115=12, 2.1/3110=8...(12) QD1 LEU 84 + QD1 LEU 373 OK 41 93 - 44 - 8312=14, 3067/2.1=8...(9) QD1 LEU 84 + QD1 LEU 73 OK 41 93 - 44 - 8312=14, 3067/2.1=8...(8) QD1 LEU 65 + QD1 LEU 373 OK 24 100 - 24 - 2361=3, 2.1/2374=2...(8) QD1 LEU 65 + QD1 LEU 73 OK 24 100 - 24 - 2361=3, 2.1/2374=2...(8) ?HB3 LEU 73 - QD1 LEU 373 lone 8 96 - 8 - ?HB3 LEU 73 - QD1 LEU 73 lone 8 96 - 8 - QD2 LEU 89 - QD1 LEU 373 lone 7 90 - 7 - QD2 LEU 89 - QD1 LEU 73 lone 7 90 - 7 - QD2 LEU 45 - QD1 LEU 373 lone 4 73 - 6 - QD2 LEU 45 - QD1 LEU 73 lone 4 73 - 6 - Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A): 4 out of 10 assignments used, quality = 0.95: ?HB3 LEU 73 + QD1 LEU 373 OK 61 100 - 61 - 1894/2.1=15, 1895=13...(11) ?HB3 LEU 73 + QD1 LEU 73 OK 61 100 - 61 - 1894/2.1=15, 1895=13...(10) QD2 LEU 87 + QD1 LEU 373 OK 41 65 - 63 - 2.1/3115=12, 3110=11...(16) QD2 LEU 87 + QD1 LEU 73 OK 41 65 - 62 - 2.1/3115=12, 3110=11...(16) HG LEU 65 - QD1 LEU 373 OK 32 100 - 32 - 2.1/2374=4, 2.1/2361=4...(13) HG LEU 65 - QD1 LEU 73 OK 32 100 - 32 - 2.1/2374=4, 2.1/2361=4...(13) QG2 VAL 119 - QD1 LEU 373 OK 13 97 - 13 - 2.1/3950=4, 1900/3.1=1 QG2 VAL 119 - QD1 LEU 73 OK 13 97 - 13 - 2.1/3950=4, 1900/3.1=1 QD2 LEU 68 - QD1 LEU 73 lone 7 100 - 7 - QD2 LEU 68 - QD1 LEU 373 lone 7 100 - 7 - 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 92 100 - 92 - 3.1/1930=15, 243/2.1=12...(40) QB ALA 116 - QD1 LEU 373 OK 40 96 - 42 - 8141/3.1=14, 1618=9...(10) QB ALA 116 - QD1 LEU 73 OK 40 96 - 41 - 8141/3.1=14, 1618=9...(10) HG3 GLN 91 - QD1 LEU 373 poor 10 83 - 12 - 3215/3.1=1, ~3213=1 HG3 GLN 91 - QD1 LEU 73 poor 8 83 - 10 - ?HB3 LEU 73 - QD1 LEU 373 lone 5 92 - 6 - ?HB3 LEU 73 - QD1 LEU 73 lone 5 92 - 6 - QG2 THR 56 - QD1 LEU 373 lone 3 73 - 4 - QG2 THR 56 - QD1 LEU 73 lone 3 73 - 4 - Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 4 out of 30 assignments used, quality = 0.96: QE MET 83 + QD1 LEU 373 OK 65 99 - 66 - 1635=18, 8122/2.1=16...(20) QE MET 83 + QD1 LEU 73 OK 65 99 - 65 - 1635=18, 8122/2.1=16...(20) HG LEU 87 + QD1 LEU 373 OK 43 65 - 65 - 2.1/3115=13, 2.1/3110=13...(17) HG LEU 87 + QD1 LEU 73 OK 42 65 - 65 - 2.1/3115=13, 2.1/3110=13...(16) QB LEU 84 - QD1 LEU 373 OK 41 68 - 60 - 2.3/8312=13, 2.5/2993=8...(18) QB LEU 84 - QD1 LEU 73 OK 40 68 - 59 - 2.3/8312=13, 2938/2.1=8...(17) HB2 LEU 86 - QD1 LEU 373 OK 34 89 - 38 - ~3065=8, ~3068=6...(9) HB2 LEU 86 - QD1 LEU 73 OK 33 89 - 38 - ~3065=8, ~3068=6...(9) HB2 LEU 62 - QD1 LEU 373 OK 23 60 - 39 - ~1781=7, 1.8/2284=4...(17) HG LEU 86 - QD1 LEU 373 OK 23 73 - 32 - ~3068=9, 3066/2.1=6...(7) HG LEU 86 - QD1 LEU 73 OK 23 73 - 31 - ~3068=9, 3066/2.1=6...(6) HB2 LEU 62 - QD1 LEU 73 OK 23 60 - 38 - ~1781=7, 1.8/2284=4...(17) HB3 ARG 74 - QD1 LEU 373 lone 8 90 - 9 - 4.0/1929=5 HB3 ARG 74 - QD1 LEU 73 lone 7 90 - 8 - 4.0/1929=5 HB2 LEU 45 - QD1 LEU 373 poor 7 68 - 10 - 3.0/1923=1 HB2 LEU 45 - QD1 LEU 73 poor 7 68 - 10 - 3.0/1923=1 HB2 ARG 108 - QD1 LEU 373 lone 5 87 - 6 - 4.8/1924=1 HB2 ARG 108 - QD1 LEU 73 lone 5 87 - 6 - 4.8/1924=1 HB3 GLU 53 - QD1 LEU 373 lone 4 98 - 4 - HB3 GLU 53 - QD1 LEU 73 lone 4 98 - 4 - QB ARG 48 - QD1 LEU 373 lone 4 100 - 4 - QB ARG 48 - QD1 LEU 73 lone 4 100 - 4 - HG2 ARG 78 - QD1 LEU 373 lone 3 95 - 3 - HG2 ARG 78 - QD1 LEU 73 lone 3 95 - 3 - HB3 ARG 124 - QD1 LEU 373 lone 3 89 - 3 - HB3 ARG 124 - QD1 LEU 73 lone 3 89 - 3 - HG3 ARG 123 - QD1 LEU 373 lone 1 60 - 2 - HG3 ARG 123 - QD1 LEU 73 lone 1 60 - 2 - HB3 GLU 41 - QD1 LEU 373 lone 1 93 - 1 - HB3 GLU 41 - QD1 LEU 73 lone 1 93 - 1 - 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 - 4.1=90, 238/2.1=20...(23) HA LEU 73 + QD1 LEU 373 OK 88 97 - 91 - 238/2.1=19, 3.0/1928=13...(29) HD2 ARG 70 - QD1 LEU 373 OK 23 100 - 23 - 1783/2.1=3, 1899/3.1=3...(8) HD2 ARG 70 - QD1 LEU 73 OK 22 100 - 22 - 1783/2.1=3, 1899/3.1=3...(8) HD3 PRO 97 - QD1 LEU 373 OK 11 96 - 12 - 3376/3.1=2, 1783/2.1=1...(6) HD3 PRO 97 - QD1 LEU 73 OK 11 96 - 11 - 3376/3.1=2, 1783/2.1=1...(6) QD ARG 103 - QD1 LEU 373 lone 7 83 - 8 - 1783/2.1=1 QD ARG 103 - QD1 LEU 73 lone 7 83 - 8 - 1783/2.1=1 QD ARG 74 - QD1 LEU 373 poor 7 60 - 11 - 5.2/1929=6 QD ARG 74 - QD1 LEU 73 poor 6 60 - 10 - 5.2/1929=6 QD ARG 124 - QD1 LEU 373 lone 4 100 - 4 - QD ARG 124 - QD1 LEU 73 lone 4 100 - 4 - QD ARG 46 - QD1 LEU 73 lone 2 57 - 3 - 5.3/1927=1 QD ARG 46 - QD1 LEU 373 lone 2 57 - 3 - 5.3/1927=1 Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 6 out of 12 assignments used, quality = 0.93: HA LEU 84 + QD1 LEU 373 OK 56 78 - 71 - 4.0/8312=13, ~2938=13...(20) HA LEU 84 + QD1 LEU 73 OK 55 78 - 71 - 4.0/8312=13, ~2938=13...(20) HA VAL 88 + QD1 LEU 373 OK 24 71 - 34 - 3.0/1124=5, 3.2/3148=5...(11) HA VAL 88 + QD1 LEU 73 OK 24 71 - 34 - 3.0/1124=5, 3.2/3148=5...(11) HA LEU 93 + QD1 LEU 373 OK 22 97 - 22 - 3.0/1173=4, 391/2.1=3...(9) HA LEU 93 + QD1 LEU 73 OK 21 97 - 21 - 3.0/1173=4, 391/2.1=3...(9) HA LEU 45 - QD1 LEU 373 OK 17 78 - 22 - ~691=9, 3.6/1927=2, 3.0/152=1 HA LEU 45 - QD1 LEU 73 OK 16 78 - 20 - ~691=7, 3.6/1927=2, 3.0/152=1 HA2 GLY 94 - QD1 LEU 373 lone 7 90 - 8 - ~1181=1, ~1180=1 HA2 GLY 94 - QD1 LEU 73 lone 7 90 - 8 - ~1181=1, ~1180=1 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 = 0.97: HA MET 83 + QD1 LEU 373 OK 84 100 - 84 - 2973/2.1=22, 2972=16...(27) HA MET 83 + QD1 LEU 73 OK 83 100 - 83 - 2973/2.1=22, 2972=16...(27) HD2 PRO 109 - QD1 LEU 373 OK 24 100 - 24 - 1784/2.1=4, ~1905=2...(5) HD2 PRO 109 - QD1 LEU 73 OK 24 100 - 24 - 1784/2.1=4, ~1905=2...(5) Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 4 out of 4 assignments used, quality = 0.98: HE3 TRP 72 + QD1 LEU 373 OK 66 100 - 67 - 211/2.1=16, 210=14...(20) HE3 TRP 72 + QD1 LEU 73 OK 66 100 - 66 - 211/2.1=16, 210=14...(19) HZ3 TRP 72 + QD1 LEU 373 OK 56 85 - 66 - 218/2.1=14, 217=11...(19) HZ3 TRP 72 + QD1 LEU 73 OK 56 85 - 66 - 218/2.1=14, 217=11...(19) Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 3 out of 14 assignments used, quality = 0.96: HZ2 TRP 72 + QD1 LEU 373 OK 75 100 - 75 - 198/2.1=21, ~207=12...(18) HZ2 TRP 72 + QD1 LEU 73 OK 74 100 - 74 - 198/2.1=20, ~207=12...(18) HH2 TRP 72 + QD1 LEU 373 OK 42 60 - 69 - ~198=12, 207/2.1=12...(21) HH2 TRP 72 - QD1 LEU 73 OK 41 60 - 69 - ~198=12, 207/2.1=12...(21) H TRP 72 - QD1 LEU 373 OK 32 76 - 42 - 4.7/1928=11, 1341/2.1=7...(12) H TRP 72 - QD1 LEU 73 OK 29 76 - 39 - 4.7/1928=11, 1341/2.1=7...(10) QE PHE 47 - QD1 LEU 373 OK 28 100 - 28 - 1935/2.1=2, 1787/2.1=2...(4) QE PHE 47 - QD1 LEU 73 OK 28 100 - 27 - 1935/2.1=2, 1787/2.1=2...(4) H GLU 67 - QD1 LEU 73 OK 23 85 - 27 - 955/3.1=8, 4.6/948=3...(7) H GLU 67 - QD1 LEU 373 OK 23 85 - 27 - 955/3.1=8, 4.6/948=3...(7) H ILE 100 - QD1 LEU 373 OK 19 99 - 19 - ~3462=3, 1341/2.1=2...(6) H ILE 100 - QD1 LEU 73 OK 19 99 - 19 - ~3462=3, 1341/2.1=2...(6) H ARG 103 - QD1 LEU 373 OK 13 96 - 13 - 1341/2.1=2, 234/3.1=2...(4) H ARG 103 - QD1 LEU 73 OK 12 96 - 13 - 1341/2.1=2, 234/3.1=1...(4) 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=15...(24) H LEU 87 + QD1 LEU 73 OK 76 100 - 76 - 1102/2.1=22, 1103=15...(24) H ARG 46 - QD1 LEU 73 OK 14 73 - 19 - 1788/2.1=2, 3.6/1923=2...(6) H ARG 46 - QD1 LEU 373 OK 14 73 - 19 - 1788/2.1=2, 3.6/1923=2...(5) 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 83 100 - 83 - 4.5=51, 106/2.1=17...(17) H LEU 73 + QD1 LEU 373 OK 80 100 - 81 - 106/2.1=16, 755=16...(23) H ARG 108 - QD1 LEU 373 poor 9 81 - 11 - 1789/2.1=2, 4.8/1924=2...(5) H ARG 108 - QD1 LEU 73 poor 9 81 - 11 - 1789/2.1=2, 4.8/1924=1...(4) H ARG 124 - QD1 LEU 373 lone 6 99 - 6 - 1789/2.1=1 H ARG 124 - QD1 LEU 73 lone 6 99 - 6 - 1789/2.1=1 Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 2 out of 4 assignments used, quality = 0.95: H ARG 74 + QD1 LEU 373 OK 82 100 - 82 - 1001/2.1=21, 1002=19...(13) H ARG 74 + QD1 LEU 73 OK 72 100 - 73 - 1001/2.1=19, 1002=17...(13) H ARG 48 - QD1 LEU 373 poor 9 73 - 12 - 1790/2.1=2, 289/4.8=1 H ARG 48 - QD1 LEU 73 poor 8 73 - 11 - 1790/2.1=2, 289/4.5=1 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 83 99 - 84 - 1777=14, 2.1/8277=10...(38) 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 83 96 - 86 - 2.1/1930=16, 1909=16...(34) QD2 LEU 93 - QD2 LEU 373 OK 10 99 - 10 - 8277/2.1=2, 241/3.1=1 QD2 LEU 93 - QD2 LEU 73 lone 10 99 - 9 - 8277/2.1=2, 241/3.1=1 QD1 LEU 89 - QD2 LEU 373 lone 8 92 - 8 - ?HB3 LEU 73 - QD2 LEU 373 lone 8 97 - 8 - 8277/2.1=2, 754/4.8=1...(4) ?HB3 LEU 73 - QD2 LEU 73 lone 8 97 - 8 - 8277/2.1=2, 754/4.5=1, 241/3.1=1 QD1 LEU 89 - QD2 LEU 73 lone 8 92 - 8 - QD1 LEU 45 - QD2 LEU 73 lone 7 86 - 8 - QD1 LEU 45 - QD2 LEU 373 lone 7 86 - 8 - 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 87 + QD2 LEU 373 OK 70 100 - 70 - 3133=15, 2.1/3134=15...(20) QD1 LEU 87 + QD2 LEU 73 OK 70 100 - 70 - 3133=15, 2.1/3134=15...(20) QD1 LEU 84 + QD2 LEU 373 OK 66 100 - 67 - 3067=19, 8312/2.1=19...(18) QD1 LEU 84 + QD2 LEU 73 OK 66 100 - 66 - 3067=19, 8312/2.1=19...(18) QD1 LEU 65 - QD2 LEU 373 OK 27 95 - 29 - 2361/2.1=4, 2.1/1780=3...(10) QD1 LEU 65 - QD2 LEU 73 OK 27 95 - 29 - 2361/2.1=4, 2.1/1780=3...(10) QD2 LEU 89 - QD2 LEU 373 lone 9 99 - 9 - QD2 LEU 89 - QD2 LEU 73 lone 9 99 - 9 - QD2 LEU 45 - QD2 LEU 73 lone 8 95 - 9 - QD2 LEU 45 - QD2 LEU 373 lone 8 95 - 9 - ?HB3 LEU 73 - QD2 LEU 373 lone 8 94 - 9 - 1918/2.1=1 ?HB3 LEU 73 - QD2 LEU 73 lone 8 94 - 9 - 1918/2.1=1 Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.01 A): 6 out of 10 assignments used, quality = 0.85: QD1 LEU 84 +?HB3 LEU 373 OK 31 100 - 31 - 3067/1894=5, 8312/1895=4...(8) QD1 LEU 84 +?HB3 LEU 73 OK 31 100 - 31 - 3067/1894=5, 8312/1895=4...(8) QD1 LEU 87 +?HB3 LEU 373 OK 28 100 - 28 - 3133/1894=5, 3115/1895=3...(11) QD1 LEU 87 +?HB3 LEU 73 OK 28 100 - 28 - 3133/1894=5, 3115/1895=3...(11) QD1 LEU 65 +?HB3 LEU 373 OK 22 96 - 23 - 2362=3, 2.1/2372=2...(7) QD1 LEU 65 +?HB3 LEU 73 OK 21 96 - 22 - 2362=3, 2.1/2372=2...(7) QD2 LEU 89 -?HB3 LEU 373 lone 7 100 - 7 - 4.8/1148=2, 2.1/1896=1 QD2 LEU 89 -?HB3 LEU 73 lone 7 100 - 7 - 4.8/1148=2, 2.1/1896=1 QD2 LEU 45 -?HB3 LEU 73 lone 7 96 - 7 - 4.9/668=2, 2.1/1896=1 QD2 LEU 45 -?HB3 LEU 373 lone 6 96 - 7 - 4.9/668=1, 2.1/1896=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 71 96 - 74 - 211/2.1=21, 210/2.1=14...(20) HE3 TRP 72 + HG LEU 73 OK 70 96 - 73 - 211/2.1=20, 210/2.1=14...(20) HZ3 TRP 72 + HG LEU 373 OK 51 68 - 75 - 218/2.1=15, ~207=14...(24) HZ3 TRP 72 + HG LEU 73 OK 50 68 - 74 - 218/2.1=15, ~207=14...(24) Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A): 3 out of 12 assignments used, quality = 0.97: HZ2 TRP 72 + HG LEU 373 OK 77 100 - 77 - 198/2.1=23, ~207=15...(20) HZ2 TRP 72 + HG LEU 73 OK 76 100 - 76 - 198/2.1=23, ~207=15...(20) H TRP 72 + HG LEU 373 OK 42 81 - 52 - 4.7/754=13, 4.1/2636=10...(12) H TRP 72 - HG LEU 73 OK 38 81 - 48 - 4.7/754=12, 1341/2.1=9...(12) QE PHE 47 - HG LEU 373 OK 21 100 - 21 - 1926/2.1=3, 1787/2.1=2...(6) QE PHE 47 - HG LEU 73 OK 21 100 - 20 - 1926/2.1=3, 1787/2.1=2...(6) H ILE 100 - HG LEU 373 OK 20 100 - 20 - ~3462=4, 1341/2.1=3...(6) H ILE 100 - HG LEU 73 OK 19 100 - 19 - ~3462=3, 1341/2.1=3...(6) H GLU 67 - HG LEU 73 OK 17 81 - 21 - 955/3.0=9, 1926/2.1=2...(5) H GLU 67 - HG LEU 373 OK 17 81 - 21 - 955/3.0=9, 1926/2.1=2...(5) H ARG 103 - HG LEU 373 OK 14 97 - 14 - 1341/2.1=3, 234/3.0=2...(6) H ARG 103 - HG LEU 73 OK 13 97 - 14 - 1341/2.1=3, 234/3.0=2...(5) Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 2 out of 10 assignments used, quality = 0.98: H LEU 73 + HG LEU 373 OK 88 99 - 89 - 106/2.1=20, 754=19...(28) H LEU 73 + HG LEU 73 OK 88 99 - 89 - 5.2=51, 106/2.1=20...(24) H ARG 108 - HG LEU 373 OK 11 89 - 12 - 1789/2.1=2, 1928/2.1=2...(5) H ARG 108 - HG LEU 73 OK 11 89 - 12 - 1789/2.1=2, 1928/2.1=2...(5) H ARG 124 - HG LEU 373 lone 7 100 - 7 - 1789/2.1=1, 1928/2.1=1 H ARG 124 - HG LEU 73 lone 7 100 - 7 - 1789/2.1=1, 1928/2.1=1 H ARG 78 - HG LEU 373 lone 2 65 - 3 - H ARG 78 - HG LEU 73 lone 2 65 - 3 - H CYS 49 - HG LEU 373 lone 1 63 - 2 - H CYS 49 - HG LEU 73 lone 1 63 - 2 - 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 - 1943=7, 2.1/1938=6...(22) QD2 LEU 89 - HG LEU 345 OK 26 98 - 26 - 2.1/1938=3, 1943=3...(12) QD2 LEU 89 - HG LEU 45 OK 25 98 - 26 - 2.1/1938=3, 1943=3...(10) QD1 LEU 84 - HG LEU 345 OK 14 97 - 15 - ~8247=4, 816/3.7=2, 1946/2.9=1 QD1 LEU 84 - HG LEU 45 OK 14 97 - 14 - ~8247=4, 816/4.3=1, 1946/3.0=1 QD1 LEU 87 - HG LEU 345 lone 8 97 - 8 - 3123/3.7=2, 3117/2.9=1 QD1 LEU 87 - HG LEU 45 lone 8 97 - 8 - 3123/4.3=1 QD1 LEU 84 - QG ARG 374 poor 6 54 - 12 - 8315/4.4=3, 3006/4.4=3...(4) QD1 LEU 84 - QG ARG 74 poor 6 54 - 10 - 8315/4.8=3, 3006/4.8=2...(4) QD1 LEU 65 - HG LEU 345 lone 3 71 - 4 - QD1 LEU 65 - HG LEU 45 lone 3 71 - 4 - QD1 LEU 87 - QG ARG 374 lone 3 54 - 5 - QD1 LEU 87 - QG ARG 74 lone 2 54 - 4 - ?HB3 LEU 73 - QG ARG 374 lone 2 52 - 4 - 2680/4.4=2, 2683/4.4=1 ?HB3 LEU 73 - QG ARG 74 lone 2 52 - 3 - 2680/4.8=1 ?HB3 LEU 73 - HG LEU 345 lone 1 95 - 2 - ?HB3 LEU 73 - HG LEU 45 lone 1 95 - 1 - QD2 LEU 45 - QG ARG 374 lone 1 60 - 2 - QD2 LEU 45 - QG ARG 74 lone 1 60 - 2 - QD1 LEU 65 - QG ARG 374 lone 1 35 - 3 - QD1 LEU 65 - QG ARG 74 lone 1 35 - 3 - QD2 LEU 89 - QG ARG 374 lone 1 56 - 1 - QD2 LEU 89 - QG ARG 74 lone 1 56 - 1 - 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 64 100 - 64 - 1940=8, 1947/2.9=8...(26) QD1 LEU 89 - HG LEU 345 OK 32 99 - 33 - 2.1/1937=4, 1947/2.9=3...(16) QD1 LEU 89 - HG LEU 45 OK 31 99 - 32 - 2.1/1937=3, 1947/3.0=3...(16) QD2 LEU 93 - HG LEU 345 OK 18 73 - 25 - 4.0/3274=4, 3266/2.9=3...(11) QD2 LEU 93 - HG LEU 45 OK 18 73 - 24 - 4.0/3274=4, 3266/3.0=3...(10) HG LEU 73 - HG LEU 345 lone 4 57 - 7 - HG LEU 73 - HG LEU 45 lone 4 57 - 7 - ?HB3 LEU 73 - HG LEU 345 lone 1 99 - 1 - ?HB3 LEU 73 - HG LEU 45 lone 1 99 - 1 - QD2 LEU 93 - QG ARG 374 lone 1 37 - 3 - QD2 LEU 93 - QG ARG 74 lone 1 37 - 3 - QD1 LEU 45 - QG ARG 374 lone 1 60 - 2 - QD1 LEU 45 - QG ARG 74 lone 1 60 - 1 - HG LEU 73 - QG ARG 374 lone 1 28 - 3 - HG LEU 73 - QG ARG 74 lone 1 28 - 3 - QD1 LEU 89 - QG ARG 374 lone 0 58 - 0 - QD1 LEU 89 - QG ARG 74 lone 0 58 - 0 - ?HB3 LEU 73 - QG ARG 374 lone 0 57 - 0 - ?HB3 LEU 73 - QG ARG 74 lone 0 57 - 0 - 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 96 100 - 96 - 3.1=93, 1942/2.1=11...(14) HB3 LEU 45 + QD1 LEU 345 OK 57 100 - 58 - 1947=9, 1942/2.1=6...(30) HG LEU 62 - QD1 LEU 45 OK 18 100 - 18 - 1942/2.1=2, 2281/3.1=2...(5) HG LEU 62 - QD1 LEU 345 OK 18 100 - 18 - 1942/2.1=2, 2281/3.1=2...(5) HB3 LEU 45 - QD1 LEU 389 OK 15 61 - 25 - 1947=4, 1946/2.1=3...(8) HB3 LEU 45 - QD1 LEU 89 OK 15 61 - 25 - 1947=4, 1946/2.1=3...(8) HB3 LEU 93 - QD1 LEU 345 OK 14 81 - 18 - ~3274=2, 1.8/396=2...(4) HB3 LEU 93 - QD1 LEU 45 OK 14 81 - 18 - ~3274=2, 1.8/396=2...(4) HG LEU 62 - QD1 LEU 389 lone 6 61 - 9 - 2283/3.1=1, 2299/4.4=1 QB ALA 115 - QD1 LEU 389 poor 5 51 - 11 - 1680/2.1=3, 1682/2.1=1, ~1287=1 HG LEU 62 - QD1 LEU 89 lone 5 61 - 9 - 2283/3.1=1, 1942/2.1=1 QB ALA 115 - QD1 LEU 89 poor 5 51 - 10 - 1680/2.1=3, 1682/2.1=1, ~1287=1 QB ALA 115 - QD1 LEU 45 lone 2 92 - 3 - QB ALA 115 - QD1 LEU 345 lone 2 92 - 3 - HB3 LEU 93 - QD1 LEU 89 lone 1 42 - 2 - HB3 LEU 93 - QD1 LEU 389 lone 1 42 - 2 - ?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 49 100 - 49 - 1938=7, 1937/2.1=5...(21) QB ALA 43 - QD1 LEU 45 OK 31 100 - 31 - 2.1/1581=8, 1653/4.9=4...(14) QB ALA 43 - QD1 LEU 345 OK 28 100 - 29 - 2.1/1581=8, ~1868=3...(12) HG2 LYS 80 - QD1 LEU 345 OK 16 99 - 16 - 1943/2.1=2, ~2853=2...(9) HG2 LYS 80 - QD1 LEU 45 OK 16 99 - 16 - 1943/2.1=2, ~2853=2...(8) HG LEU 45 - QD1 LEU 389 OK 14 61 - 24 - 1938=3, 1937/2.1=3...(8) HG LEU 45 - QD1 LEU 89 OK 14 61 - 23 - 1938=3, 1937/2.1=3...(8) QB ALA 95 - QD1 LEU 45 lone 5 100 - 4 - QB ALA 95 - QD1 LEU 345 lone 4 100 - 4 - QG ARG 48 - QD1 LEU 345 lone 4 100 - 4 - QG ARG 48 - QD1 LEU 45 lone 4 100 - 4 - HG2 LYS 80 - QD1 LEU 389 lone 2 58 - 4 - HG2 LYS 80 - QD1 LEU 89 lone 2 58 - 3 - QB ALA 43 - QD1 LEU 389 lone 1 60 - 2 - QB ALA 43 - QD1 LEU 89 lone 1 60 - 2 - QB ALA 95 - QD1 LEU 389 lone 1 61 - 2 - QB ALA 95 - QD1 LEU 89 lone 1 61 - 2 - QG ARG 66 - QD1 LEU 345 lone 1 76 - 2 - QG ARG 66 - QD1 LEU 45 lone 1 76 - 2 - QG ARG 66 - QD1 LEU 389 lone 1 39 - 2 - QG ARG 66 - QD1 LEU 89 lone 1 39 - 2 - QG ARG 74 - QD1 LEU 345 lone 1 63 - 1 - QG ARG 74 - QD1 LEU 45 lone 1 63 - 1 - QG ARG 48 - QD1 LEU 389 lone 0 60 - 0 - QG ARG 48 - QD1 LEU 89 lone 0 60 - 0 - ?HB3 LEU 73 - QD1 LEU 45 lone 0 46 - 0 - ?HB3 LEU 73 - QD1 LEU 345 lone 0 46 - 0 - QG ARG 74 - QD1 LEU 389 lone 0 31 - 0 - QG ARG 74 - QD1 LEU 89 lone 0 31 - 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 = 0.97: HB2 LEU 45 + QD1 LEU 45 OK 89 100 - 89 - 3.1=82, 1.8/1939=11...(12) HB2 LEU 45 + QD1 LEU 345 OK 50 100 - 50 - 1.8/1947=7, 4.0/688=4...(26) HG LEU 89 + QD1 LEU 89 OK 38 38 - 100 - 2.1=100 HB2 LEU 62 - QD1 LEU 45 OK 21 100 - 21 - 45/3.1=2, 42/2.1=2...(6) HB2 LEU 62 - QD1 LEU 345 OK 21 100 - 21 - 45/3.1=2, 42/2.1=2...(6) HG LEU 89 - QD1 LEU 389 OK 19 38 - 50 - 3181=6, 3.0/853=5...(27) QB LEU 84 - QD1 LEU 45 OK 18 100 - 18 - 8247=5, 322/2.1=2...(5) QB LEU 84 - QD1 LEU 345 OK 18 100 - 18 - 8247=5, 322/2.1=2...(5) HG LEU 89 - QD1 LEU 345 OK 15 73 - 21 - 3181=3, 3.0/853=2...(7) HG LEU 89 - QD1 LEU 45 OK 15 73 - 20 - 3181=2, 3.0/853=2...(7) QD LYS 80 - QD1 LEU 345 OK 14 93 - 15 - 2853/2.1=2, 2.5/1940=1 QD LYS 80 - QD1 LEU 45 OK 14 93 - 15 - 2853/2.1=2, 2.5/1940=1 HB2 LEU 45 - QD1 LEU 389 OK 14 61 - 22 - 1.8/1947=3, 3.0/1938=2...(8) HB2 LEU 45 - QD1 LEU 89 OK 13 61 - 22 - 1.8/1947=3, 3.0/1938=2...(8) QB LEU 84 - QD1 LEU 89 poor 8 61 - 12 - 8247=3, 2999/3.1=2, 322/2.1=1 QB LEU 84 - QD1 LEU 389 poor 8 61 - 12 - 8247=3, 2999/3.1=2, 322/2.1=1 HB2 LEU 62 - QD1 LEU 389 poor 7 61 - 11 - 1878/4.4=1 HB2 LEU 86 - QD1 LEU 389 poor 7 57 - 12 - ~1886=2, ~1888=1...(4) HB2 LEU 86 - QD1 LEU 89 poor 7 57 - 12 - ~1886=2, ~1888=1...(4) HB2 LEU 62 - QD1 LEU 89 poor 6 61 - 10 - QB ARG 48 - QD1 LEU 345 lone 4 65 - 6 - ~1954=2, ~748=1 QB ARG 48 - QD1 LEU 45 lone 4 65 - 6 - ~1954=2 HG2 ARG 70 - QD1 LEU 389 lone 3 56 - 6 - 2574/2.1=1 HG2 ARG 70 - QD1 LEU 89 lone 3 56 - 6 - 2574/2.1=1 QE MET 83 - QD1 LEU 45 lone 3 87 - 3 - HG2 ARG 70 - QD1 LEU 45 lone 3 97 - 3 - HG2 ARG 70 - QD1 LEU 345 lone 3 97 - 3 - QE MET 83 - QD1 LEU 345 lone 3 87 - 3 - HB2 LEU 86 - QD1 LEU 45 lone 3 98 - 3 - HB2 LEU 86 - QD1 LEU 345 lone 2 98 - 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 45 lone 1 99 - 1 - HG3 PRO 109 - QD1 LEU 345 lone 1 99 - 1 - QE MET 83 - QD1 LEU 389 lone 1 47 - 2 - QE MET 83 - QD1 LEU 89 lone 1 47 - 1 - HG3 ARG 103 - QD1 LEU 45 lone 1 96 - 1 - HG2 ARG 78 - QD1 LEU 45 lone 1 95 - 1 - HG2 ARG 78 - QD1 LEU 345 lone 1 95 - 1 - HB2 ARG 108 - QD1 LEU 45 lone 1 99 - 1 - HB2 ARG 108 - QD1 LEU 345 lone 0 99 - 0 - HG3 ARG 103 - QD1 LEU 345 lone 0 96 - 0 - HG3 PRO 109 - QD1 LEU 389 lone 0 59 - 1 - HG3 PRO 109 - QD1 LEU 89 lone 0 59 - 1 - HG3 ARG 123 - QD1 LEU 45 lone 0 100 - 0 - HG3 ARG 123 - QD1 LEU 345 lone 0 100 - 0 - HG3 ARG 103 - QD1 LEU 389 lone 0 54 - 1 - HG3 ARG 103 - QD1 LEU 89 lone 0 54 - 1 - QB ARG 48 - QD1 LEU 389 lone 0 33 - 1 - QB ARG 48 - QD1 LEU 89 lone 0 33 - 1 - HB2 ARG 108 - QD1 LEU 89 lone 0 58 - 0 - HB2 ARG 108 - QD1 LEU 389 lone 0 58 - 0 - HG3 ARG 123 - QD1 LEU 89 lone 0 61 - 0 - HG3 ARG 123 - QD1 LEU 389 lone 0 61 - 0 - HG2 ARG 78 - QD1 LEU 389 lone 0 53 - 0 - HG2 ARG 78 - QD1 LEU 89 lone 0 53 - 0 - ?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 389 lone 0 13 - 0 - ?HB3 LEU 73 - QD1 LEU 89 lone 0 13 - 0 - Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 6 out of 20 assignments used, quality = 0.93: HB3 LEU 45 + QD2 LEU 45 OK 75 99 - 76 - 3.1=65, 1939/2.1=8...(13) HB3 LEU 45 + QD2 LEU 345 OK 43 99 - 44 - 1947/2.1=5, 1946=4...(21) HB3 LEU 45 + QD2 LEU 389 OK 17 97 - 18 - 1947/2.1=2, 1946=2...(5) HB3 LEU 45 + QD2 LEU 89 OK 17 97 - 18 - 1947/2.1=2, 1946=2...(5) HG LEU 62 + QD2 LEU 45 OK 14 100 - 14 - 1939/2.1=2, 2281/3.1=1 HG LEU 62 + QD2 LEU 345 OK 14 100 - 14 - 1939/2.1=2, 2281/3.1=1 QB ALA 115 - QD2 LEU 389 poor 10 96 - 10 - 1680=2, 3.7/3198=1, 2.1/856=1 QB ALA 115 - QD2 LEU 89 lone 9 96 - 10 - 1680=2, 3.7/3198=1 HG LEU 62 - QD2 LEU 389 lone 8 98 - 8 - 2283/3.1=1 HB3 LEU 93 - QD2 LEU 345 poor 8 63 - 12 - 1939/2.1=1, ~3274=1 HB3 LEU 93 - QD2 LEU 45 poor 8 63 - 12 - ~3274=1, 1939/2.1=1 HG LEU 62 - QD2 LEU 89 lone 7 98 - 8 - QB ALA 115 - QD2 LEU 45 lone 2 99 - 2 - QB ALA 115 - QD2 LEU 345 lone 2 99 - 2 - HB3 LEU 93 - QD2 LEU 89 lone 1 59 - 2 - HB3 LEU 93 - QD2 LEU 389 lone 1 59 - 2 - ?HB3 LEU 73 - QD2 LEU 45 lone 0 77 - 0 - ?HB3 LEU 73 - QD2 LEU 345 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 43 97 - 44 - 1937=7, 1938/2.1=5...(20) QB ALA 43 - QD2 LEU 45 OK 24 89 - 27 - ~1581=4, ~1948=4...(13) QB ALA 43 - QD2 LEU 345 OK 22 89 - 25 - ~1581=4, ~1948=4...(12) HG LEU 45 - QD2 LEU 389 OK 20 94 - 21 - 1937=3, 1938/2.1=2...(7) HG LEU 45 - QD2 LEU 89 OK 19 94 - 21 - 1937=3, 1938/2.1=2...(7) HG2 LYS 80 - QD2 LEU 345 OK 17 100 - 17 - 2.5/2853=2, 3.0/2860=2...(9) HG2 LYS 80 - QD2 LEU 45 OK 17 100 - 17 - 2.5/2853=2, 3.0/2860=2...(9) QG ARG 48 - QD2 LEU 345 lone 6 99 - 6 - 4.3/1954=2 QG ARG 48 - QD2 LEU 45 lone 6 99 - 6 - 4.3/1954=2 QG ARG 46 - QD2 LEU 45 lone 5 81 - 6 - 1961/4.9=4 HG2 LYS 80 - QD2 LEU 389 lone 4 98 - 4 - HG2 LYS 80 - QD2 LEU 89 lone 4 98 - 4 - QB ALA 95 - QD2 LEU 45 lone 4 93 - 5 - QB ALA 95 - QD2 LEU 345 lone 4 93 - 4 - QG ARG 46 - QD2 LEU 345 lone 4 81 - 5 - 4.3/1955=2 QB ALA 95 - QD2 LEU 389 lone 3 90 - 4 - QB ALA 95 - QD2 LEU 89 lone 3 90 - 4 - QB ALA 43 - QD2 LEU 389 lone 2 85 - 2 - QB ALA 43 - QD2 LEU 89 lone 2 85 - 2 - QG ARG 48 - QD2 LEU 89 lone 1 96 - 1 - QG ARG 48 - QD2 LEU 389 lone 1 96 - 1 - QG ARG 46 - QD2 LEU 389 lone 1 77 - 1 - QG ARG 46 - QD2 LEU 89 lone 1 77 - 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 86 100 - 86 - 3.1=77, 1.8/1942=11...(12) HG LEU 89 + QD2 LEU 89 OK 70 70 - 100 - 2.1=100 HB2 LEU 45 + QD2 LEU 345 OK 47 100 - 47 - 1.8/1942=6, 42/2.1=4...(24) HG LEU 89 - QD2 LEU 389 OK 33 70 - 47 - 3181/2.1=5, 3174=4...(28) HB2 LEU 62 - QD2 LEU 45 OK 21 100 - 21 - 45/3.1=2, 42/2.1=2...(7) HB2 LEU 62 - QD2 LEU 345 OK 21 100 - 21 - 45/3.1=2, 42/2.1=2...(7) HB2 LEU 45 - QD2 LEU 389 OK 20 98 - 20 - 1.8/1942=3, 3.0/1937=2...(5) HB2 LEU 45 - QD2 LEU 89 OK 20 98 - 20 - 1.8/1942=3, 3.0/1937=2...(4) QB LEU 84 - QD2 LEU 45 OK 19 100 - 19 - 8247/2.1=5, 322=2...(5) QB LEU 84 - QD2 LEU 345 OK 19 100 - 19 - 8247/2.1=5, 322=2...(5) QD LYS 80 - QD2 LEU 345 OK 16 93 - 17 - 2853=2, 2.5/3185=1...(5) QD LYS 80 - QD2 LEU 45 OK 16 93 - 17 - 2853=2, 2.5/3185=1...(5) QB LEU 84 - QD2 LEU 389 OK 14 98 - 14 - 8247/2.1=3, 2999/3.1=2...(4) QB LEU 84 - QD2 LEU 89 OK 14 98 - 14 - 8247/2.1=3, 2999/3.1=2...(4) HG LEU 89 - QD2 LEU 345 OK 14 73 - 19 - 3181/2.1=2, 3174=2...(8) HG LEU 89 - QD2 LEU 45 OK 14 73 - 19 - 3181/2.1=2, 3174=2...(6) HB2 LEU 86 - QD2 LEU 389 OK 13 95 - 13 - 1.8/3184=2, ~1886=1...(6) HB2 LEU 86 - QD2 LEU 89 OK 13 95 - 13 - 1.8/3184=2, ~1886=1...(6) HB2 LEU 62 - QD2 LEU 389 OK 12 98 - 12 - HB2 LEU 62 - QD2 LEU 89 OK 11 98 - 11 - HG2 ARG 70 - QD2 LEU 389 lone 8 94 - 8 - 2574=2, 1.8/2572=1 HG2 ARG 70 - QD2 LEU 89 lone 7 94 - 8 - 2574=1, 1.8/2572=1 QE MET 83 - QD2 LEU 45 lone 6 87 - 7 - 1636=1 QE MET 83 - QD2 LEU 345 lone 6 87 - 7 - 1636=1, 5.4/2974=1 QD LYS 80 - QD2 LEU 389 lone 5 90 - 5 - QD LYS 80 - QD2 LEU 89 lone 5 90 - 5 - HG2 ARG 70 - QD2 LEU 45 lone 4 97 - 4 - HG2 ARG 70 - QD2 LEU 345 lone 4 97 - 4 - QB ARG 48 - QD2 LEU 345 lone 4 65 - 6 - 3.2/1954=3 QB ARG 48 - QD2 LEU 45 lone 4 65 - 6 - 3.2/1954=2 HB2 LEU 86 - QD2 LEU 45 lone 3 98 - 3 - HB2 LEU 86 - QD2 LEU 345 lone 3 98 - 3 - QE MET 83 - QD2 LEU 389 lone 3 83 - 3 - QE MET 83 - QD2 LEU 89 lone 2 83 - 3 - HG3 PRO 109 - QD2 LEU 45 lone 2 99 - 2 - HG3 PRO 109 - QD2 LEU 345 lone 2 99 - 2 - HG3 PRO 109 - QD2 LEU 389 lone 1 97 - 1 - HG3 PRO 109 - QD2 LEU 89 lone 1 97 - 1 - HG2 ARG 78 - QD2 LEU 45 lone 1 95 - 1 - HG2 ARG 78 - QD2 LEU 345 lone 1 95 - 1 - HG3 ARG 103 - QD2 LEU 389 lone 1 92 - 1 - HB2 ARG 108 - QD2 LEU 45 lone 1 99 - 1 - HG3 ARG 103 - QD2 LEU 89 lone 1 92 - 1 - HB2 ARG 108 - QD2 LEU 345 lone 1 99 - 1 - HB2 ARG 108 - QD2 LEU 89 lone 1 96 - 1 - HB2 ARG 108 - QD2 LEU 389 lone 1 96 - 1 - HG3 ARG 103 - QD2 LEU 45 lone 1 96 - 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 123 - QD2 LEU 89 lone 0 98 - 0 - HG3 ARG 123 - QD2 LEU 389 lone 0 98 - 0 - HG3 ARG 103 - QD2 LEU 345 lone 0 96 - 0 - HG3 ARG 123 - QD2 LEU 45 lone 0 100 - 0 - HG3 ARG 123 - QD2 LEU 345 lone 0 100 - 0 - ?HB3 LEU 73 - QD2 LEU 45 lone 0 28 - 0 - ?HB3 LEU 73 - QD2 LEU 389 lone 0 26 - 0 - ?HB3 LEU 73 - QD2 LEU 345 lone 0 28 - 0 - ?HB3 LEU 73 - QD2 LEU 89 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...(32) QD2 LEU 89 - HB3 LEU 345 OK 29 98 - 29 - 2.1/1947=4, 1942=3...(15) QD2 LEU 89 - HB3 LEU 45 OK 28 98 - 29 - 2.1/1947=4, 1942=3...(14) QD1 LEU 84 - HB3 LEU 345 OK 21 99 - 21 - 8320/4.2=3, ~8247=3...(8) QD1 LEU 84 - HB3 LEU 45 OK 20 99 - 20 - ~8247=3, 8320/4.6=3...(6) QD1 LEU 87 - HB3 LEU 345 OK 13 99 - 13 - 3123/3.0=2, 3117/1.8=2...(4) QD1 LEU 87 - HB3 LEU 45 OK 13 99 - 13 - 3123/3.0=2, 3117/1.8=1...(4) QD1 LEU 65 - HB3 LEU 345 lone 6 99 - 6 - 690/4.0=1 QD1 LEU 65 - HB3 LEU 45 lone 6 99 - 6 - 690/4.0=1 ?HB3 LEU 73 - HB3 LEU 345 lone 2 96 - 2 - ?HB3 LEU 73 - HB3 LEU 45 lone 2 96 - 2 - 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...(32) QD1 LEU 89 - HB3 LEU 345 OK 29 99 - 29 - 2.1/1946=3, 1939=3...(9) QD1 LEU 89 - HB3 LEU 45 OK 28 99 - 28 - 2.1/1946=3, 1939=3...(9) QD2 LEU 93 - HB3 LEU 345 OK 21 73 - 29 - 3253=4, 2.1/3252=3...(11) QD2 LEU 93 - HB3 LEU 45 OK 21 73 - 28 - 3253=4, 2.1/3252=3...(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): 4 out of 28 assignments used, quality = 0.71: HA ALA 43 + QD1 LEU 45 OK 40 99 - 41 - 1581=13, 1868/3.1=6...(12) HA ALA 43 + QD1 LEU 345 OK 38 99 - 39 - 1581=13, 1868/3.1=6...(11) HA ALA 42 + QD1 LEU 45 OK 12 83 - 14 - 1581=4, 3.6/1951=3...(7) HA GLU 90 + QD1 LEU 389 OK 11 61 - 18 - 3208/4.4=5, ~1145=4...(7) HA ALA 42 - QD1 LEU 345 poor 10 83 - 12 - 1581=4, 3.6/1951=3...(4) HA GLU 90 - QD1 LEU 89 poor 7 61 - 11 - ~1145=4, ~1144=3...(4) HA GLU 90 - QD1 LEU 345 lone 3 100 - 3 - 1868/3.1=1 HA GLU 90 - QD1 LEU 45 lone 3 100 - 3 - 1868/3.1=1 HA ALA 43 - QD1 LEU 389 lone 3 58 - 5 - 1581=1 HA ALA 43 - QD1 LEU 89 lone 3 58 - 4 - 1581=1 HA LEU 96 - QD1 LEU 345 lone 1 65 - 1 - HA LEU 96 - QD1 LEU 45 lone 1 65 - 1 - HA ALA 42 - QD1 LEU 89 lone 1 44 - 2 - HA ALA 42 - QD1 LEU 389 lone 1 44 - 2 - HA LEU 68 - QD1 LEU 389 lone 1 31 - 2 - HA LEU 68 - QD1 LEU 89 lone 1 31 - 2 - HA LEU 96 - QD1 LEU 389 lone 1 33 - 2 - HA LEU 96 - QD1 LEU 89 lone 1 33 - 2 - HA ILE 100 - QD1 LEU 45 lone 1 60 - 1 - HA ILE 100 - QD1 LEU 345 lone 1 60 - 1 - HA LEU 68 - QD1 LEU 45 lone 1 63 - 1 - HA LEU 68 - QD1 LEU 345 lone 1 63 - 1 - HA2 GLY 39 - QD1 LEU 389 lone 0 39 - 1 - HA2 GLY 39 - QD1 LEU 89 lone 0 39 - 1 - HA2 GLY 39 - QD1 LEU 45 lone 0 76 - 0 - HA2 GLY 39 - QD1 LEU 345 lone 0 76 - 0 - 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 = 0.92: H LEU 45 + HG LEU 45 OK 74 100 - 74 - 4.9=44, 688/2.1=15...(12) H LEU 45 + HG LEU 345 OK 61 100 - 62 - 688/2.1=12, 686=9...(23) H LEU 62 + HG LEU 345 OK 25 97 - 26 - 884/2.9=4, 883/2.9=3...(8) H LEU 62 - HG LEU 45 OK 24 97 - 25 - 884/3.0=4, 883/3.0=3...(8) H LEU 93 - HG LEU 45 OK 16 71 - 23 - 3.0/3274=5, 1870/3.0=2...(10) H LEU 93 - HG LEU 345 OK 16 71 - 23 - 3.0/3274=5, 1870/2.9=2...(11) H ALA 102 - QG ARG 374 lone 2 32 - 6 - ~1589=2 H ALA 102 - QG ARG 74 lone 2 32 - 6 - ~1589=2 H GLN 64 - HG LEU 345 lone 2 83 - 2 - H GLN 64 - HG LEU 45 lone 2 83 - 2 - H LEU 45 - QG ARG 374 lone 1 60 - 2 - H LEU 45 - QG ARG 74 lone 1 60 - 2 - H LEU 62 - QG ARG 374 lone 1 54 - 1 - H LEU 62 - QG ARG 74 lone 1 54 - 1 - H LEU 93 - QG ARG 374 lone 1 35 - 2 - H LEU 93 - QG ARG 74 lone 1 35 - 2 - H GLN 64 - QG ARG 74 lone 0 43 - 1 - H GLN 64 - QG ARG 374 lone 0 43 - 1 - H ALA 102 - HG LEU 345 lone 0 65 - 1 - H ALA 102 - HG LEU 45 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 = 0.95: H LEU 45 + QD1 LEU 45 OK 85 100 - 85 - 4.7=64, 1949/2.1=12...(14) H LEU 45 + QD1 LEU 345 OK 67 100 - 67 - 688=17, 1949/2.1=10...(24) H LEU 62 - QD1 LEU 45 OK 30 100 - 30 - 1949/2.1=4, 884/3.1=4...(14) H LEU 62 - QD1 LEU 345 OK 30 100 - 30 - 1949/2.1=4, 884/3.1=4...(13) H LEU 93 - QD1 LEU 45 OK 22 85 - 26 - ~3274=3, 1870/3.1=3...(13) H LEU 93 - QD1 LEU 345 OK 21 85 - 25 - ~3274=3, 1870/3.1=3...(12) H LEU 45 - QD1 LEU 389 OK 12 60 - 20 - 688=4, 4.0/1947=3...(8) H LEU 45 - QD1 LEU 89 OK 12 60 - 20 - 688=4, 4.0/1947=3...(6) H LEU 62 - QD1 LEU 389 poor 8 60 - 13 - 176/4.4=2, 885/3.1=2...(4) H LEU 62 - QD1 LEU 89 poor 7 60 - 12 - 885/3.1=2, 3197/2.1=2...(4) H LEU 93 - QD1 LEU 389 lone 2 45 - 5 - 3197/2.1=1, 1175/3.1=1 H LEU 93 - QD1 LEU 89 lone 2 45 - 5 - 3197/2.1=1, 1175/3.1=1 H GLN 64 - QD1 LEU 45 lone 2 93 - 2 - H GLN 64 - QD1 LEU 345 lone 2 93 - 2 - H GLN 64 - QD1 LEU 389 lone 2 52 - 3 - 180/4.4=1 H GLN 64 - QD1 LEU 89 lone 2 52 - 3 - 180/4.8=1 Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.63 A): 4 out of 20 assignments used, quality = 0.63: H ALA 43 + QD1 LEU 45 OK 28 68 - 41 - 3.0/1581=14, ~1868=6...(11) H ALA 43 + QD1 LEU 345 OK 27 68 - 40 - 3.0/1581=13, ~1868=7...(11) H GLU 85 + QD1 LEU 345 OK 16 96 - 16 - 3.9/8247=9, 1091/2.1=2...(5) H GLU 85 + QD1 LEU 45 OK 16 96 - 16 - 3.9/8247=8, 3.6/761=2...(5) H GLU 85 - QD1 LEU 89 poor 10 54 - 18 - 3.9/8247=5, 385/3.9=4...(4) H GLU 85 - QD1 LEU 389 poor 9 54 - 17 - 3.9/8247=5, 385/3.9=4...(4) H ALA 42 - QD1 LEU 45 lone 9 98 - 9 - 2.9/1581=5, 580/1581=1 H ALA 42 - QD1 LEU 345 lone 8 98 - 8 - 2.9/1581=4, 580/1581=1 H VAL 119 - QD1 LEU 389 lone 2 45 - 4 - 584/3.9=1 H VAL 119 - QD1 LEU 89 lone 2 45 - 4 - 584/3.9=1 H ALA 43 - QD1 LEU 389 lone 1 35 - 4 - 3.0/1581=1 H ALA 43 - QD1 LEU 89 lone 1 35 - 4 - 3.0/1581=1 H ALA 42 - QD1 LEU 89 lone 1 57 - 2 - H ALA 42 - QD1 LEU 389 lone 1 57 - 2 - H VAL 119 - QD1 LEU 45 lone 1 85 - 1 - H VAL 119 - QD1 LEU 345 lone 1 85 - 1 - HE21 GLN 71 - QD1 LEU 45 lone 1 81 - 1 - HE21 GLN 71 - QD1 LEU 345 lone 1 81 - 1 - HE21 GLN 71 - QD1 LEU 389 lone 1 42 - 1 - HE21 GLN 71 - QD1 LEU 89 lone 1 42 - 1 - Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 2 out of 8 assignments used, quality = 0.96: H ARG 46 + QD1 LEU 45 OK 89 100 - 89 - 4.9=74, 667/3.1=16...(12) H ARG 46 + QD1 LEU 345 OK 63 100 - 64 - 669=13, 667/3.1=11...(14) H LEU 87 - QD1 LEU 345 OK 13 78 - 16 - 1869/3.1=3, 1872/3.1=2...(6) H LEU 87 - QD1 LEU 45 OK 12 78 - 15 - 1869/3.1=2, 1872/3.1=2...(6) H ARG 46 - QD1 LEU 389 poor 9 60 - 16 - 669=3, 4.6/1947=3...(5) H ARG 46 - QD1 LEU 89 poor 9 60 - 15 - 669=3, 4.6/1947=3...(5) H LEU 87 - QD1 LEU 389 poor 7 41 - 16 - 366/4.8=5, 1108/3.1=3...(5) H LEU 87 - QD1 LEU 89 poor 6 41 - 15 - 366/4.7=5, 1108/3.1=2...(5) Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.84 A): 3 out of 16 assignments used, quality = 0.95: H LEU 45 + QD2 LEU 45 OK 81 100 - 82 - 4.7=56, 688/2.1=16...(11) H LEU 45 + QD2 LEU 345 OK 60 100 - 60 - 688/2.1=13, 1949/2.1=9...(20) H LEU 62 + QD2 LEU 45 OK 30 100 - 30 - 1949/2.1=4, 884/3.1=4...(15) H LEU 62 - QD2 LEU 345 OK 30 100 - 30 - 1949/2.1=4, 884/3.1=4...(14) H LEU 93 - QD2 LEU 45 OK 21 85 - 25 - ~3274=3, 1870/3.1=3...(13) H LEU 93 - QD2 LEU 345 OK 21 85 - 25 - ~3274=3, 1870/3.1=3...(14) H LEU 45 - QD2 LEU 389 OK 17 98 - 17 - 688/2.1=3, 4.0/1946=2...(6) H LEU 45 - QD2 LEU 89 OK 16 98 - 17 - 688/2.1=3, 4.0/1946=2...(6) H LEU 62 - QD2 LEU 389 OK 16 98 - 16 - 885/3.1=2, 176/4.4=2...(4) H LEU 62 - QD2 LEU 89 OK 15 98 - 15 - 885/3.1=2, 176/4.8=1...(4) H LEU 93 - QD2 LEU 389 OK 10 81 - 13 - 4.6/3200=3, 4.6/3185=2...(5) H LEU 93 - QD2 LEU 89 OK 10 81 - 12 - 4.6/3200=3, 4.6/3185=2...(4) H GLN 64 - QD2 LEU 389 lone 5 90 - 5 - 180/4.4=1 H GLN 64 - QD2 LEU 89 lone 5 90 - 5 - H GLN 64 - QD2 LEU 345 lone 4 93 - 4 - 4.7/906=1 H GLN 64 - QD2 LEU 45 lone 3 93 - 4 - 4.7/906=1 Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 4.85 A): 0 out of 16 assignments used, low quality = 0.42: H ARG 48 - QD2 LEU 345 OK 25 100 - 25 - 1958/4.0=10, 748=8...(4) H ARG 48 - QD2 LEU 45 OK 23 100 - 23 - 1958/4.0=8, 748=8...(4) H ARG 74 - QD2 LEU 345 lone 5 76 - 7 - 1958/4.0=1 H ARG 74 - QD2 LEU 45 lone 5 76 - 7 - 1958/4.0=1, 4.6/1933=1 H ARG 48 - QD2 LEU 89 lone 5 98 - 5 - 748=2 H ARG 48 - QD2 LEU 389 lone 5 98 - 5 - 748=2 H ARG 74 - QD2 LEU 389 lone 5 72 - 6 - 4.6/1933=1 H ARG 74 - QD2 LEU 89 lone 5 72 - 6 - 4.6/1933=1 H ASP 120 - QD2 LEU 389 lone 4 83 - 4 - 624/3.9=1 H ASP 120 - QD2 LEU 89 lone 4 83 - 4 - 624/3.9=1 H ASP 120 - QD2 LEU 45 lone 2 87 - 2 - H ASP 120 - QD2 LEU 345 lone 2 87 - 2 - H ALA 55 - QD2 LEU 89 lone 2 59 - 3 - ~8153=1 H ALA 55 - QD2 LEU 389 lone 2 59 - 3 - ~8153=1 H ALA 55 - QD2 LEU 45 lone 1 63 - 2 - H ALA 55 - QD2 LEU 345 lone 1 63 - 1 - Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 2 out of 8 assignments used, quality = 0.96: H ARG 46 + QD2 LEU 45 OK 91 100 - 91 - 4.9=80, 667/3.1=17...(8) H ARG 46 + QD2 LEU 345 OK 58 100 - 58 - 1952/2.1=12, 667/3.1=11...(12) H LEU 87 - QD2 LEU 389 OK 14 62 - 23 - 366/4.8=5, 4.6/1123=2...(10) H LEU 87 - QD2 LEU 89 OK 14 62 - 22 - 366/4.7=4, 4.6/1123=2...(10) H ARG 46 - QD2 LEU 389 OK 13 98 - 13 - 4.6/1946=3, 669/2.1=2...(6) H ARG 46 - QD2 LEU 89 OK 13 98 - 13 - 4.6/1946=2, 669/2.1=2...(6) H LEU 87 - QD2 LEU 345 OK 12 65 - 18 - 1869/3.1=2, 1952/2.1=2...(7) H LEU 87 - QD2 LEU 45 OK 12 65 - 18 - 1952/2.1=2, 1869/3.1=2...(7) Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 2 out of 8 assignments used, quality = 0.96: H ARG 46 + HA LEU 45 OK 90 90 - 100 - 3.6=100 H ARG 46 + HA LEU 345 OK 61 90 - 68 - 125/2.9=16, 1869/3.0=12...(19) H LEU 87 - HA LEU 345 OK 26 97 - 26 - 125/2.9=3, 1869/3.0=3...(10) H LEU 87 - HA LEU 45 OK 25 97 - 26 - 125/3.0=3, 1869/3.0=3...(10) H ARG 46 - HA LEU 62 OK 18 69 - 26 - 1872/3.0=3, 667/3.7=3...(9) H ARG 46 - HA LEU 362 OK 18 69 - 26 - 1872/2.9=3, 667/3.7=3...(9) H LEU 87 - HA LEU 362 OK 17 78 - 22 - 1103/3.8=4, 1872/2.9=2...(8) H LEU 87 - HA LEU 62 OK 16 78 - 21 - 1103/4.0=4, 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 - 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 - 100 - 2.9=100 H LEU 45 + HA LEU 345 OK 57 100 - 57 - 125/3.6=10, 681=8...(20) H LEU 62 + HA LEU 362 OK 48 82 - 59 - 889/3.8=9, 885/2.9=9...(20) H LEU 62 - HA LEU 345 OK 27 100 - 27 - 884/3.0=4, 883/3.0=3...(10) H LEU 62 - HA LEU 45 OK 25 100 - 25 - 884/3.0=4, 883/3.0=3...(9) H LEU 45 - HA LEU 362 OK 21 82 - 26 - 681=3, 687/3.7=3...(11) H LEU 93 - HA LEU 345 OK 21 85 - 25 - 443=3, 1870/3.0=2...(11) H LEU 93 - HA LEU 45 OK 21 85 - 24 - 443=3, 1870/3.0=2...(11) H LEU 45 - HA LEU 62 OK 19 82 - 23 - 681=3, 687/3.7=3...(10) H LEU 93 - HA LEU 362 OK 15 64 - 23 - 1173/3.8=4, 4.6/107=2...(9) H GLN 64 - HA LEU 362 OK 14 72 - 20 - 180/3.6=6, 4.7/391=3...(6) H GLN 64 - HA LEU 62 OK 14 72 - 20 - 180/3.6=10, 4.7/2293=2...(4) H LEU 93 - HA LEU 62 OK 13 64 - 20 - 1173/4.0=3, 1877/3.0=2...(7) H GLN 64 - HA LEU 345 lone 4 93 - 5 - 1844/4.8=1 H GLN 64 - HA LEU 45 lone 3 93 - 3 - Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A): 0 out of 16 assignments used, low quality = 0.42: H ARG 48 - HA LEU 345 OK 26 100 - 26 - 1954/4.0=6, 4.6/759=6...(7) H ARG 48 - HA LEU 45 OK 22 100 - 22 - 1954/4.0=6, 4.6/759=5...(6) H ARG 48 - HA LEU 362 lone 4 82 - 5 - H ARG 48 - HA LEU 62 lone 4 82 - 5 - H ARG 74 - HA LEU 345 lone 3 76 - 4 - 1954/4.0=1 H ARG 74 - HA LEU 45 lone 3 76 - 4 - 1954/4.0=1 H ARG 74 - HA LEU 362 lone 3 56 - 5 - 1002/3.8=2 H ARG 74 - HA LEU 62 lone 3 56 - 5 - 1002/4.0=2 H ALA 55 - HA LEU 362 lone 3 45 - 6 - ~874=2, ~2114=1 H ALA 55 - HA LEU 62 lone 3 45 - 6 - ~874=2, ~2114=1 H ASP 120 - HA LEU 45 lone 2 87 - 2 - H ASP 120 - HA LEU 345 lone 2 87 - 2 - H ALA 55 - HA LEU 45 lone 1 63 - 1 - H ALA 55 - HA LEU 345 lone 1 63 - 1 - H ASP 120 - HA LEU 362 lone 1 66 - 1 - H ASP 120 - HA LEU 62 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 - 2.9=100 H ARG 46 + HA ARG 346 OK 67 100 - 67 - 1960/2.5=13, 659=11...(18) H LEU 87 - HA ARG 346 lone 2 76 - 3 - H LEU 87 - HA ARG 46 lone 2 76 - 3 - 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 59 lone 1 37 - 2 - H LEU 87 - HA GLN 359 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 - 3.4=100 H ARG 46 + QB ARG 346 OK 73 100 - 73 - 664=14, 1961/2.1=11...(25) H ARG 46 - HB3 ARG 403 lone 5 61 - 8 - 664=1 H ARG 46 - HB3 ARG 103 lone 4 61 - 7 - 664=1 H LEU 87 - QB ARG 346 lone 2 76 - 3 - H LEU 87 - QB ARG 46 lone 2 76 - 3 - H LEU 87 - HB3 ARG 403 lone 2 40 - 4 - 3.6/444=1 H LEU 87 - HB3 ARG 103 lone 1 40 - 4 - 3.6/444=1 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 - 95 - 4.3=89, 664/2.1=18...(11) H ARG 46 + QG ARG 346 OK 72 97 - 74 - 1960/2.1=16, 2.9/52=14...(18) H LEU 87 - QG ARG 46 lone 3 90 - 3 - H LEU 87 - QG ARG 346 lone 3 90 - 3 - Peak 1962 from c13no.peaks (7.56, 3.25, 43.81 ppm; 4.56 A): 2 out of 8 assignments used, quality = 0.92: H ARG 46 + QD ARG 46 OK 73 90 - 81 - 5.3=62, 1961/2.1=23...(8) H ARG 46 + QD ARG 346 OK 69 90 - 77 - 1961/2.1=17, 1960/2.2=16...(14) H ARG 46 - QD ARG 403 poor 10 85 - 11 - 661=2, 2.9/1170=1, 4.3/1968=1 H ARG 46 - QD ARG 103 poor 9 85 - 11 - 661=1, 2.9/53=1, 4.3/1964=1 H LEU 87 - QD ARG 403 lone 8 93 - 9 - 3.6/3552=3, 375/4.3=1 H LEU 87 - QD ARG 103 lone 8 93 - 9 - 3.6/3552=2, 375/4.4=1 H LEU 87 - QD ARG 346 lone 3 97 - 3 - H LEU 87 - QD ARG 46 lone 3 97 - 3 - Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.24 A): 4 out of 28 assignments used, quality = 0.95: H ARG 103 + QD ARG 103 OK 73 90 - 81 - 5.3=52, 3568/3.4=13...(14) H ARG 103 + QD ARG 403 OK 47 90 - 53 - 3.0/3552=7, 3568/3.1=6...(20) H ILE 100 + QD ARG 403 OK 39 95 - 42 - 3.0/3551=7, 3562/2.5=5...(15) H ILE 100 + QD ARG 103 OK 37 95 - 40 - 3.0/3551=6, 3562/2.5=5...(15) QE PHE 47 - QD ARG 403 lone 8 97 - 8 - 313/3.1=2, 3568/3.1=1 QE PHE 47 - QD ARG 103 lone 7 97 - 7 - 313/3.4=2 H ARG 103 - QD ARG 346 lone 7 95 - 7 - 3.0/3552=1, 3.8/449=1 HZ2 TRP 72 - QD ARG 403 lone 7 96 - 7 - H ARG 103 - QD ARG 46 lone 7 95 - 7 - 3.0/3552=1 HZ2 TRP 72 - QD ARG 103 lone 6 96 - 7 - H TRP 72 - QD ARG 403 lone 5 68 - 8 - 4.6/274=2, 4.7/3561=1 QE PHE 47 - QD ARG 46 lone 5 100 - 5 - 313/2.3=1, 5.6/59=1 H TRP 72 - QD ARG 103 lone 5 68 - 7 - 4.6/274=2, 4.7/3561=1 QE PHE 47 - QD ARG 346 lone 5 100 - 5 - 313/2.2=1 H ILE 100 - QD ARG 346 lone 4 99 - 3 - H ILE 100 - QD ARG 46 lone 3 99 - 3 - H GLU 67 - QD ARG 403 lone 3 82 - 4 - H GLU 67 - QD ARG 103 lone 3 82 - 4 - HH2 TRP 72 - QD ARG 403 lone 2 58 - 3 - HH2 TRP 72 - QD ARG 103 lone 2 58 - 3 - HZ2 TRP 72 - QD ARG 346 lone 2 100 - 2 - HZ2 TRP 72 - QD ARG 46 lone 2 100 - 2 - H TRP 72 - QD ARG 346 lone 1 73 - 2 - H TRP 72 - QD ARG 46 lone 1 73 - 2 - H GLU 67 - QD ARG 346 lone 1 87 - 1 - H GLU 67 - QD ARG 46 lone 1 87 - 1 - HH2 TRP 72 - QD ARG 346 lone 0 63 - 1 - HH2 TRP 72 - QD ARG 46 lone 0 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 61 97 - 63 - 1968=15, 2.3/56=13...(16) QD ARG 103 - QG ARG 346 lone 7 100 - 7 - 1968=2 HB2 PHE 47 - QG ARG 346 poor 7 60 - 12 - 1971/4.4=3, 661/4.2=2...(5) QD ARG 103 - QG ARG 46 lone 7 100 - 7 - 1968=1 HB2 PHE 47 - QG ARG 46 poor 7 60 - 11 - 4.1/678=3, 661/4.3=2...(4) HB2 PHE 50 - QG ARG 346 lone 5 92 - 6 - HB2 PHE 50 - QG ARG 46 lone 5 92 - 5 - HA LEU 73 - QG ARG 346 lone 2 98 - 2 - HA LEU 73 - QG ARG 46 lone 2 98 - 2 - HD3 PRO 97 - QG ARG 346 lone 2 99 - 2 - HD3 PRO 97 - QG ARG 46 lone 2 99 - 2 - HD2 ARG 108 - QG ARG 346 lone 1 65 - 2 - HD2 ARG 108 - QG ARG 46 lone 1 65 - 2 - HD2 ARG 70 - QG ARG 46 lone 1 90 - 1 - HD2 ARG 70 - QG ARG 346 lone 1 90 - 1 - 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 = 0.99: QB ARG 46 + QG ARG 46 OK 97 97 - 100 - 2.1=100 QB ARG 46 + QG ARG 346 OK 58 97 - 61 - 56=13, 2.3/1968=8...(26) HB3 ARG 103 - QG ARG 346 lone 4 85 - 5 - HB3 ARG 103 - QG ARG 46 lone 4 85 - 5 - HG LEU 122 - QG ARG 346 lone 4 100 - 4 - HG LEU 122 - QG ARG 46 lone 4 100 - 4 - HB2 LEU 93 - QG ARG 46 lone 3 100 - 3 - HB2 LEU 93 - QG ARG 346 lone 3 100 - 3 - HB3 GLU 125 - QG ARG 346 lone 2 100 - 2 - ~1459=1 HB3 GLU 125 - QG ARG 46 lone 2 100 - 2 - ~1459=1 HG LEU 118 - QG ARG 46 lone 2 100 - 2 - HG LEU 118 - QG ARG 346 lone 2 100 - 2 - HB2 LEU 65 - QG ARG 46 lone 1 97 - 1 - HB2 LEU 65 - QG ARG 346 lone 1 97 - 1 - HB3 PRO 112 - QG ARG 46 lone 1 65 - 2 - HB3 PRO 112 - QG ARG 346 lone 1 65 - 2 - HB2 ARG 74 - QG ARG 346 lone 1 93 - 1 - HB2 ARG 74 - QG ARG 46 lone 1 93 - 1 - HB3 GLU 81 - QG ARG 346 lone 0 100 - 0 - HB3 GLU 81 - QG ARG 46 lone 0 100 - 0 - HB3 GLU 113 - QG ARG 346 lone 0 89 - 0 - HB3 GLU 113 - QG ARG 46 lone 0 89 - 0 - HB3 GLN 101 - QG ARG 46 lone 0 92 - 0 - HB3 GLN 101 - QG ARG 346 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 - 2.3=100 HB3 ARG 103 + QD ARG 103 OK 50 80 - 63 - 3.4=54, ~448=6...(8) QB ARG 46 + QD ARG 346 OK 50 97 - 52 - 56/2.1=9, 2.1/1968=8...(20) HB3 ARG 103 - QD ARG 403 OK 19 80 - 24 - 1.8/449=3, 3.0/3552=3...(10) HG LEU 122 - QD ARG 403 OK 12 97 - 12 - 2.1/4007=4, 2.1/4008=2 HG LEU 122 - QD ARG 103 OK 11 97 - 12 - 2.1/4007=4, 2.1/4008=2 QB ARG 46 - QD ARG 403 lone 5 92 - 5 - QB ARG 46 - QD ARG 103 lone 5 92 - 5 - HB3 ARG 103 - QD ARG 346 lone 5 85 - 5 - HB3 ARG 103 - QD ARG 46 lone 4 85 - 5 - HG LEU 122 - QD ARG 346 lone 4 100 - 4 - HG LEU 122 - QD ARG 46 lone 4 100 - 4 - HG LEU 118 - QD ARG 403 lone 3 97 - 4 - HG LEU 118 - QD ARG 103 lone 3 97 - 3 - HB2 LEU 93 - QD ARG 346 lone 2 100 - 2 - HB3 GLU 125 - QD ARG 346 lone 2 100 - 2 - 3.0/1459=1 HB2 LEU 93 - QD ARG 46 lone 2 100 - 2 - HB3 GLU 125 - QD ARG 46 lone 2 100 - 2 - 3.0/1459=1 HB3 GLN 101 - QD ARG 403 lone 2 87 - 2 - HB3 GLN 101 - QD ARG 103 lone 2 87 - 2 - HB2 LEU 65 - QD ARG 346 lone 1 97 - 1 - HG LEU 118 - QD ARG 346 lone 1 100 - 1 - HB2 LEU 65 - QD ARG 46 lone 1 97 - 1 - HG LEU 118 - QD ARG 46 lone 1 100 - 1 - HB2 LEU 93 - QD ARG 403 lone 1 96 - 1 - HB3 PRO 112 - QD ARG 346 lone 1 65 - 2 - HB2 LEU 93 - QD ARG 103 lone 1 96 - 1 - HB2 ARG 74 - QD ARG 346 lone 1 93 - 1 - HB3 PRO 112 - QD ARG 46 lone 1 65 - 2 - HB2 ARG 74 - QD ARG 46 lone 1 93 - 1 - HB2 LEU 65 - QD ARG 403 lone 1 92 - 1 - HB2 LEU 65 - QD ARG 103 lone 1 92 - 1 - HB3 PRO 112 - QD ARG 403 lone 1 61 - 1 - HB3 PRO 112 - QD ARG 103 lone 1 61 - 1 - HB2 ARG 74 - QD ARG 403 lone 1 88 - 1 - HB2 ARG 74 - QD ARG 103 lone 0 88 - 1 - HB3 GLU 125 - QD ARG 403 lone 0 97 - 0 - HB3 GLU 125 - QD ARG 103 lone 0 97 - 0 - HB3 GLU 81 - QD ARG 346 lone 0 100 - 0 - HB3 GLN 101 - QD ARG 346 lone 0 92 - 0 - HB3 GLN 101 - QD ARG 46 lone 0 92 - 0 - HB3 GLU 81 - QD ARG 46 lone 0 100 - 0 - HB3 GLU 113 - QD ARG 346 lone 0 89 - 0 - HB3 GLU 113 - QD ARG 46 lone 0 89 - 0 - HB3 GLU 113 - QD ARG 403 lone 0 83 - 0 - HB3 GLU 113 - QD ARG 103 lone 0 83 - 0 - HB3 GLU 81 - QD ARG 403 lone 0 97 - 0 - HB3 GLU 81 - QD ARG 103 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 49 100 - 49 - 56/2.2=10, 1964=9...(16) QG ARG 46 - QD ARG 403 lone 5 97 - 5 - 1964=1 QG ARG 46 - QD ARG 103 lone 5 97 - 5 - 1964=1 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 0 63 - 1 - HG2 LYS 80 - QD ARG 346 lone 0 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=15, 1973/3.0=13...(27) QD PHE 47 - HB3 PHE 392 poor 9 66 - 13 - 2.2/308=2, 298=2...(4) QD PHE 47 - HB3 PHE 92 poor 9 66 - 13 - 2.2/308=2, 298=2...(4) HE21 GLN 105 - HB3 PHE 347 lone 7 97 - 7 - 1972/1.8=1, 1973/3.0=1 HE21 GLN 105 - HB3 PHE 47 lone 7 97 - 7 - 1972/1.8=1, 137/4.2=1 HE21 GLN 105 - HB3 PHE 392 lone 1 61 - 2 - HE21 GLN 105 - HB3 PHE 92 lone 1 61 - 2 - 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 - 4.1=100 H PHE 47 + HB3 PHE 347 OK 77 99 - 78 - 674/1.8=17, 131/2.4=15...(18) H PHE 47 - HB3 PHE 392 poor 8 63 - 13 - 675=2, 4.6/662=2...(5) H PHE 47 - HB3 PHE 92 poor 8 63 - 13 - 675=2, 4.6/662=2...(5) HE21 GLN 64 - HB3 PHE 47 lone 4 99 - 4 - HE21 GLN 64 - HB3 PHE 347 lone 4 99 - 4 - H LEU 122 - HB3 PHE 47 lone 3 95 - 3 - H LEU 122 - HB3 PHE 347 lone 3 95 - 3 - HE21 GLN 64 - HB3 PHE 392 lone 2 65 - 3 - 188/4.3=1 HE21 GLN 64 - HB3 PHE 92 lone 2 65 - 3 - 188/4.6=1 H LEU 122 - HB3 PHE 392 lone 1 58 - 2 - H LEU 122 - HB3 PHE 92 lone 1 58 - 2 - 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 - 4.1=100 H PHE 47 + HB2 PHE 347 OK 81 99 - 83 - 131/2.4=17, 674=16...(18) HE21 GLN 64 - HB2 PHE 47 lone 4 99 - 4 - HE21 GLN 64 - HB2 PHE 347 lone 4 99 - 4 - H LEU 122 - HB2 PHE 47 lone 3 95 - 4 - H LEU 122 - HB2 PHE 347 lone 3 95 - 3 - 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=17, 297=16...(27) HE21 GLN 105 - HB2 PHE 347 lone 9 97 - 9 - 137/4.7=1, 1969/1.8=1...(5) HE21 GLN 105 - HB2 PHE 47 lone 8 97 - 8 - 137/4.2=2, 1969/1.8=1 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 79 100 - 79 - 101=17, 131/2.9=11...(25) HE21 GLN 105 - HA PHE 347 lone 7 97 - 7 - 137/3.6=1, 1972/3.0=1...(4) HE21 GLN 105 - HA PHE 47 lone 6 97 - 6 - 137/3.6=1, 1972/3.0=1 Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 0 out of 14 assignments used, low quality = 0.41: HB3 LEU 122 - HA PHE 347 OK 14 99 - 14 - 307/3.7=3, 3987/2.9=2...(6) HB3 LEU 122 - HA PHE 47 OK 14 99 - 14 - 307/3.7=3, 3987/2.9=2...(6) QG ARG 66 - HA PHE 347 OK 11 60 - 19 - 307/3.7=7, 2.5/60=2...(9) QG ARG 66 - HA PHE 47 OK 11 60 - 18 - 307/3.7=7, 2.5/60=2...(8) HG12 ILE 100 - HA PHE 347 lone 6 92 - 6 - 307/3.7=3 HG12 ILE 100 - HA PHE 47 lone 6 92 - 6 - 307/3.7=3 QG ARG 74 - HA PHE 347 lone 1 73 - 2 - QG ARG 74 - HA PHE 47 lone 1 73 - 2 - QB ALA 63 - HA PHE 347 lone 1 95 - 1 - HB2 LEU 96 - HA PHE 47 lone 1 87 - 1 - HB2 LEU 96 - HA PHE 347 lone 1 87 - 1 - QB ALA 63 - HA PHE 47 lone 1 95 - 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 = 0.78: QD1 LEU 68 + HA PHE 47 OK 53 100 - 53 - 2486=17, 306/3.7=10...(10) QD1 LEU 68 + HA PHE 347 OK 53 100 - 53 - 2486=17, 306/3.7=10...(10) ?HB3 LEU 73 - HA PHE 347 lone 3 100 - 3 - 679/2.9=2, 306/3.7=1 ?HB3 LEU 73 - HA PHE 47 lone 3 100 - 3 - 679/2.9=1, 306/3.7=1 Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 0 out of 8 assignments used, low quality = 0.24: HD3 ARG 78 - HB2 PHE 47 OK 13 100 - 13 - 745/4.2=3, 676/4.1=3...(5) HD3 ARG 78 - HB2 PHE 347 OK 13 100 - 13 - 676/4.0=3, 299/2.4=2...(5) HB3 TRP 72 - HB2 PHE 47 lone 9 97 - 9 - 745/4.2=3, 676/4.1=2 HB3 TRP 72 - HB2 PHE 347 lone 9 97 - 9 - 745/4.7=3, 676/4.0=2 QB TYR 52 - HB2 PHE 347 lone 7 97 - 7 - 299/2.4=2, 676/4.0=1 QB TYR 52 - HB2 PHE 47 lone 7 97 - 7 - 299/2.4=2, 676/4.1=1 HB2 ASP 37 - HB2 PHE 347 lone 3 85 - 4 - 299/2.4=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 - 2.2=100 QB ARG 48 + QD ARG 348 OK 89 100 - 89 - 1980=19, 2.5/1173=17...(24) HG2 ARG 78 - QD ARG 348 lone 5 87 - 6 - 4.9/1984=3 HG2 ARG 78 - QD ARG 48 lone 5 87 - 6 - 4.9/1984=3 HB2 ARG 108 - QD ARG 348 lone 3 76 - 5 - 3659/5.2=1 HB2 ARG 108 - QD ARG 48 lone 3 76 - 4 - 3659/5.3=1 HB3 ARG 74 - QD ARG 348 lone 3 97 - 3 - HB3 ARG 74 - QD ARG 48 lone 3 97 - 3 - HB3 GLU 53 - QD ARG 348 lone 2 100 - 2 - HB3 GLU 53 - QD ARG 48 lone 2 100 - 2 - HB2 LEU 86 - QD ARG 348 lone 2 78 - 2 - HB2 LEU 86 - QD ARG 48 lone 2 78 - 2 - QE MET 83 - QD ARG 348 lone 2 95 - 2 - QE MET 83 - QD ARG 48 lone 2 95 - 2 - HG LEU 86 - QD ARG 348 lone 2 85 - 2 - HG LEU 86 - QD ARG 48 lone 2 85 - 2 - HG LEU 87 - QD ARG 348 lone 2 78 - 2 - HG LEU 87 - QD ARG 48 lone 1 78 - 2 - HB ILE 100 - QD ARG 348 lone 1 63 - 2 - HB ILE 100 - QD ARG 48 lone 1 63 - 2 - HB3 GLU 41 - QD ARG 348 lone 1 98 - 1 - HB3 GLU 41 - QD ARG 48 lone 1 98 - 1 - HB3 ARG 124 - QD ARG 348 lone 1 96 - 1 - HB3 ARG 124 - QD ARG 48 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 77 95 - 82 - 1979=15, 2.1/1980=14...(22) HG LEU 45 - QD ARG 348 lone 5 90 - 6 - 747/5.2=1 HG LEU 45 - QD ARG 48 lone 5 90 - 5 - QB ALA 95 - QD ARG 348 lone 3 85 - 4 - QB ALA 95 - QD ARG 48 lone 3 85 - 4 - QB ALA 43 - QD ARG 48 lone 2 78 - 2 - QB ALA 43 - QD ARG 348 lone 2 78 - 2 - QG ARG 46 - QD ARG 48 lone 2 90 - 2 - QG ARG 46 - QD ARG 348 lone 2 90 - 2 - HG2 LYS 80 - QD ARG 348 lone 1 98 - 1 - HG2 LYS 80 - QD ARG 48 lone 1 98 - 1 - ?HB3 LEU 73 - QD ARG 348 lone 0 44 - 0 - ?HB3 LEU 73 - QD ARG 48 lone 0 44 - 0 - 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 - 1978=18, 1980/2.1=17...(22) HB2 ASP 120 - QG ARG 348 lone 4 60 - 7 - 8245/4.4=4 HB2 ASP 120 - QG ARG 48 lone 4 60 - 7 - 8245/4.3=4 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 - 2.2=100 QD ARG 48 + QB ARG 348 OK 92 100 - 92 - 1173/2.5=19, 1977=19...(24) Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.69: QD PHE 47 + QD ARG 348 OK 48 97 - 50 - 4.4/744=13, 1987/2.1=13...(10) QD PHE 47 + QD ARG 48 OK 41 97 - 43 - 4.4/744=12, 1987/2.1=11...(10) HE21 GLN 105 - QD ARG 348 lone 6 73 - 9 - 1987/2.1=2, 6.6/1984=2...(4) HE21 GLN 105 - QD ARG 48 lone 6 73 - 8 - 6.6/1984=2, 1987/2.1=2...(4) Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 6 out of 10 assignments used, quality = 0.91: QE PHE 47 + QD ARG 348 OK 39 87 - 45 - 2.2/1981=19, ~1987=11...(7) QE PHE 47 + QD ARG 48 OK 35 87 - 41 - 2.2/1981=16, ~1987=9...(8) HH2 TRP 72 + QD ARG 48 OK 34 97 - 36 - 134/2.5=18, 1988/2.1=5...(8) HH2 TRP 72 + QD ARG 348 OK 34 97 - 36 - 134/2.5=18, 1988/2.1=5...(8) HZ2 TRP 72 + QD ARG 348 OK 27 78 - 35 - ~134=12, ~1345=5...(8) HZ2 TRP 72 + QD ARG 48 OK 27 78 - 34 - ~134=12, ~1345=5...(8) H GLU 67 - QD ARG 348 lone 5 100 - 5 - 3.6/8154=2 H GLU 67 - QD ARG 48 lone 5 100 - 4 - 3.6/8154=2 H ILE 100 - QD ARG 348 lone 3 71 - 4 - 1994/2.3=1 H ILE 100 - QD ARG 48 lone 3 71 - 4 - 1994/2.2=1 Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 2 out of 8 assignments used, quality = 0.99: H ARG 48 + QD ARG 48 OK 95 99 - 96 - 5.3=91, 3.0/1173=23...(8) H ARG 48 + QD ARG 348 OK 88 99 - 89 - 744=25, 3.0/1173=22...(15) H ARG 74 - QD ARG 348 lone 4 68 - 7 - 1991/2.3=2, 1989/2.1=2 H ARG 74 - QD ARG 48 lone 4 68 - 6 - 1991/2.2=2, 1989/2.1=1 H ASP 120 - QD ARG 348 lone 3 92 - 3 - H ASP 120 - QD ARG 48 lone 3 92 - 3 - H ALA 55 - QD ARG 348 lone 1 71 - 2 - H ALA 55 - QD ARG 48 lone 1 71 - 2 - 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 48 lone 3 99 - 3 - H SER 79 - QD ARG 348 lone 3 99 - 3 - H GLN 105 - QD ARG 348 lone 2 60 - 4 - 6.6/1981=1 H GLN 105 - QD ARG 48 lone 2 60 - 4 - 6.6/1981=1 H GLU 60 - QD ARG 348 lone 1 57 - 2 - H GLU 60 - QD ARG 48 lone 1 57 - 1 - H GLY 39 - QD ARG 348 lone 1 57 - 1 - H GLY 39 - 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 82 99 - 83 - 1347=22, 1990/2.1=15...(15) Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 4 out of 4 assignments used, quality = 0.86: QD PHE 47 + QG ARG 348 OK 63 100 - 63 - 1981/2.1=20, 1998/3.4=15...(11) QD PHE 47 + QG ARG 48 OK 53 100 - 53 - 1981/2.1=17, 4.4/747=12...(11) HE21 GLN 105 + QG ARG 348 OK 11 93 - 11 - 1981/2.1=3, 1998/3.4=2...(4) HE21 GLN 105 + QG ARG 48 OK 10 93 - 11 - 1981/2.1=3, ~1996=2...(4) Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 5 out of 10 assignments used, quality = 0.95: QE PHE 47 + QG ARG 348 OK 52 87 - 60 - 2.2/1987=19, ~1981=16...(10) HH2 TRP 72 + QG ARG 48 OK 47 97 - 49 - 134/3.0=20, 1982/2.1=7...(14) HH2 TRP 72 + QG ARG 348 OK 47 97 - 49 - 134/3.1=20, 1982/2.1=7...(14) QE PHE 47 + QG ARG 48 OK 46 87 - 53 - 2.2/1987=16, ~1981=14...(10) HZ2 TRP 72 + QG ARG 48 OK 38 78 - 48 - ~134=14, ~1345=6...(13) HZ2 TRP 72 - QG ARG 348 OK 38 78 - 48 - ~134=13, ~1345=6...(13) H GLU 67 - QG ARG 348 lone 5 100 - 4 - H GLU 67 - QG ARG 48 lone 4 100 - 4 - H ILE 100 - QG ARG 348 lone 3 71 - 4 - 1994/2.1=2 H ILE 100 - QG ARG 48 lone 3 71 - 4 - 1994/2.1=2 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 83 100 - 83 - 744/2.1=19, 747=16...(19) H ARG 74 - QG ARG 348 lone 7 89 - 8 - 138/4.3=3, 1991/2.1=2 H ARG 74 - QG ARG 48 lone 7 89 - 8 - 138/4.2=3, 1991/2.1=2 H ASP 120 - QG ARG 348 lone 3 73 - 4 - H ASP 120 - QG ARG 48 lone 3 73 - 4 - 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 - 3.0=100 HE ARG 48 + QG ARG 348 OK 87 99 - 88 - 1986/2.1=19, 1348=19...(18) 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 85 100 - 85 - 744/2.3=19, 1989/2.1=16...(20) H ARG 74 - QB ARG 348 poor 9 89 - 10 - 138/3.9=3, 1989/2.1=1 H ARG 74 - QB ARG 48 lone 9 89 - 10 - 138/4.0=3, 1989/2.1=1 H ASP 120 - QB ARG 348 lone 2 73 - 3 - H ASP 120 - QB ARG 48 lone 2 73 - 3 - 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 - 8 - ~1414=6 H GLN 101 - QB ARG 348 lone 5 65 - 8 - ~1414=6 H GLU 53 - QB ARG 348 lone 2 78 - 3 - H GLU 53 - QB ARG 48 lone 2 78 - 3 - H GLN 59 - QB ARG 348 lone 2 83 - 2 - H GLN 59 - QB ARG 48 lone 2 83 - 2 - H GLY 127 - QB ARG 348 lone 1 83 - 1 - H GLY 127 - QB ARG 48 lone 1 83 - 1 - 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 - 4.0=100 H CYS 49 + QB ARG 348 OK 49 100 - 50 - 138/3.3=13, 3.6/1182=11...(7) H ARG 108 - QB ARG 348 OK 17 99 - 17 - ~147=4, 135/3.3=3...(5) H ARG 108 - QB ARG 48 OK 16 99 - 17 - ~147=4, 135/3.2=3...(5) H ARG 78 - QB ARG 348 lone 7 100 - 7 - 135/3.3=2 H ARG 78 - QB ARG 48 lone 7 100 - 7 - 135/3.2=2 H LEU 84 - QB ARG 348 lone 3 73 - 4 - 135/3.3=1 H LEU 84 - QB ARG 48 lone 3 73 - 4 - 135/3.2=1 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): 6 out of 12 assignments used, quality = 0.89: QE PHE 47 + QB ARG 348 OK 56 100 - 56 - ~1981=15, ~1987=13...(9) QE PHE 47 + QB ARG 48 OK 41 100 - 41 - ~1981=13, ~1987=11...(7) HZ2 TRP 72 + QB ARG 348 OK 29 100 - 29 - ~1982=5, ~1988=4...(9) HZ2 TRP 72 + QB ARG 48 OK 29 100 - 29 - ~1982=5, ~1988=4...(9) H ILE 100 + QB ARG 48 OK 10 99 - 10 - 4.5/1992=8 H ILE 100 + QB ARG 348 OK 10 99 - 10 - 4.5/1992=8 H GLU 67 - QB ARG 348 lone 3 83 - 3 - H GLU 67 - QB ARG 48 lone 3 83 - 3 - H TRP 72 - QB ARG 348 lone 2 78 - 3 - H TRP 72 - QB ARG 48 lone 2 78 - 3 - H ARG 103 - QB ARG 348 lone 2 97 - 2 - H ARG 103 - QB ARG 48 lone 2 97 - 2 - Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 2 out of 2 assignments used, quality = 0.49: HE22 GLN 91 + HA ARG 348 OK 29 97 - 29 - 1.7/1996=18, 1162/3.4=6...(4) HE22 GLN 91 + HA ARG 48 OK 28 97 - 29 - 1.7/1996=17, 1162/3.4=6...(4) Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 2 out of 6 assignments used, quality = 0.52: HE21 GLN 91 + HA ARG 348 OK 31 87 - 36 - 1.7/1995=17, 414=14...(4) HE21 GLN 91 + HA ARG 48 OK 31 87 - 35 - 1.7/1995=17, 414=14...(4) HE22 GLN 105 - HA ARG 348 lone 7 100 - 7 - 1.7/1998=3, ~1987=2, ~137=2 HE22 GLN 105 - HA ARG 48 lone 7 100 - 7 - 1.7/1998=3, ~1987=2, ~137=2 HE22 GLN 101 - HA ARG 348 lone 2 76 - 3 - 6.8/2001=2 HE22 GLN 101 - HA ARG 48 lone 2 76 - 3 - 6.8/2001=2 Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 2 out of 10 assignments used, quality = 0.67: H PHE 50 + HA ARG 348 OK 44 99 - 44 - 141/3.6=19, 770=17...(5) H PHE 50 + HA ARG 48 OK 40 99 - 41 - 141/3.6=20, 770=16...(5) HE22 GLN 59 - HA ARG 348 lone 5 95 - 5 - 6.9/2001=3 HE22 GLN 59 - HA ARG 48 lone 4 95 - 4 - 6.9/2001=3 QD PHE 92 - HA ARG 348 lone 4 89 - 5 - 139/3.6=1 QD PHE 92 - HA ARG 48 lone 4 89 - 4 - 139/3.6=1 HZ PHE 92 - HA ARG 348 lone 3 98 - 3 - 139/3.6=1 HZ PHE 92 - HA ARG 48 lone 3 98 - 3 - 139/3.6=1 HE22 GLN 107 - HA ARG 48 lone 2 100 - 2 - HE22 GLN 107 - HA ARG 348 lone 2 100 - 2 - Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 3 out of 4 assignments used, quality = 0.81: QD PHE 47 + HA ARG 348 OK 64 97 - 66 - 1981/4.4=16, 1987/3.4=15...(11) QD PHE 47 + HA ARG 48 OK 43 97 - 44 - 1981/4.4=14, 1987/3.4=12...(8) HE21 GLN 105 + HA ARG 348 OK 11 73 - 14 - 1.7/1996=4, 1987/3.4=3...(5) HE21 GLN 105 - HA ARG 48 poor 9 73 - 12 - 1.7/1996=4, 1987/3.4=2...(4) 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 62 100 - 62 - 138/3.0=15, 4.0/1182=12...(9) H ARG 108 - HA ARG 348 OK 19 90 - 21 - ~147=6, 135/3.0=4...(5) H ARG 108 - HA ARG 48 OK 18 90 - 20 - ~147=6, 135/3.0=4...(5) H ARG 78 - HA ARG 348 lone 7 99 - 7 - 135/3.0=2, 1993/2.5=1 H ARG 78 - HA ARG 48 lone 6 99 - 6 - 135/3.0=2, 1993/2.5=1 H LEU 84 - HA ARG 348 lone 4 92 - 4 - 135/3.0=2 H LEU 84 - HA ARG 48 lone 4 92 - 4 - 135/3.0=2 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 - 3.0=100 H ARG 48 + HA ARG 348 OK 85 100 - 85 - 1991/2.5=16, 744/4.4=15...(18) H ARG 74 - HA ARG 348 lone 9 89 - 10 - 138/3.6=4, 1991/2.5=2 H ARG 74 - HA ARG 48 lone 8 89 - 9 - 138/3.6=4, 1991/2.5=2 H ASP 120 - HA ARG 348 lone 3 73 - 4 - H ASP 120 - HA ARG 48 lone 3 73 - 4 - 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 5 85 - 6 - H GLN 59 - HA ARG 48 lone 4 85 - 5 - H GLN 101 - HA ARG 348 lone 3 96 - 3 - 1992/2.5=1 H GLN 101 - HA ARG 48 lone 3 96 - 3 - 1992/2.5=1 H ALA 116 - HA ARG 348 lone 3 100 - 3 - H ALA 116 - HA ARG 48 lone 3 100 - 3 - H GLY 127 - HA ARG 348 lone 2 85 - 2 - H GLY 127 - HA ARG 48 lone 2 85 - 2 - H LEU 68 - HA ARG 348 lone 1 100 - 1 - H LEU 68 - HA ARG 48 lone 1 100 - 1 - H LEU 89 - HA ARG 348 lone 1 100 - 1 - H LEU 89 - HA ARG 48 lone 1 100 - 1 - Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 4 out of 24 assignments used, quality = 0.60: HA PHE 92 + HB2 CYS 349 OK 27 100 - 28 - 2003/1.8=7, 771/4.7=5...(9) HA PHE 92 + HB2 CYS 49 OK 26 100 - 27 - 2003/1.8=6, 771/4.4=5...(9) HD2 PRO 75 + HB2 CYS 349 OK 14 100 - 14 - 757/4.0=6, 2003/1.8=4, 771/4.7=2 HD2 PRO 75 + HB2 CYS 49 OK 13 100 - 13 - 757/4.0=6, 2003/1.8=4...(4) HA PRO 112 - HB2 CYS 349 lone 7 89 - 8 - 771/4.7=2, 2003/1.8=2, 757/4.0=2 HA PRO 112 - HB2 CYS 49 lone 7 89 - 8 - 771/4.4=2, 2003/1.8=2, 757/4.0=2 HB3 SER 79 - HB2 CYS 349 lone 7 100 - 7 - 2003/1.8=2, 757/4.0=1, 771/4.7=1 HB3 SER 79 - HB2 CYS 49 lone 7 100 - 7 - 2003/1.8=2, 757/4.0=1, 771/4.4=1 HB3 SER 111 - HB2 CYS 349 lone 6 100 - 6 - 2003/1.8=2, 757/4.0=2, 771/4.7=1 HB3 SER 111 - HB2 CYS 49 lone 6 100 - 6 - 2003/1.8=2, 757/4.0=2, 771/4.4=1 HA ILE 100 - HB2 CYS 349 lone 5 93 - 6 - 2003/1.8=1, 771/4.7=1, 757/4.0=1 HA ILE 100 - HB2 CYS 49 lone 5 93 - 5 - 2003/1.8=1, 771/4.4=1, 757/4.0=1 HA GLN 91 - HB2 CYS 349 lone 5 65 - 7 - 1408/1.8=3, 3.6/429=2 HA GLN 91 - HB2 CYS 49 lone 4 65 - 7 - 1408/1.8=3, 3.6/429=2 HA ARG 46 - HB2 CYS 349 lone 3 90 - 4 - HA ARG 46 - HB2 CYS 49 lone 3 90 - 4 - QA GLY 121 - HB2 CYS 349 lone 2 83 - 2 - HA GLN 71 - HB2 CYS 349 lone 2 87 - 2 - QA GLY 121 - HB2 CYS 49 lone 2 83 - 2 - HA GLN 71 - HB2 CYS 49 lone 2 87 - 2 - HA GLN 105 - HB2 CYS 349 lone 2 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): 4 out of 24 assignments used, quality = 0.50: HA PHE 92 + HB3 CYS 349 OK 20 100 - 20 - 2002/1.8=6, 771/4.7=4...(4) HA PHE 92 + HB3 CYS 49 OK 19 100 - 19 - 2002/1.8=6, 771/4.4=5...(4) HD2 PRO 75 + HB3 CYS 349 OK 12 100 - 12 - 757/4.0=6, 2002/1.8=3...(4) HD2 PRO 75 + HB3 CYS 49 OK 12 100 - 12 - 757/4.0=5, 2002/1.8=3...(4) HA PRO 112 - HB3 CYS 349 lone 6 90 - 7 - 771/4.7=2, 2002/1.8=2, 757/4.0=2 HA PRO 112 - HB3 CYS 49 lone 6 90 - 7 - 771/4.4=2, 2002/1.8=2, 757/4.0=2 HB3 SER 111 - HB3 CYS 349 lone 6 100 - 6 - 757/4.0=2, 2002/1.8=1, 771/4.7=1 HB3 SER 111 - HB3 CYS 49 lone 5 100 - 5 - 757/4.0=2, 2002/1.8=1, 771/4.4=1 HB3 SER 79 - HB3 CYS 49 lone 5 100 - 5 - 2002/1.8=2, 757/4.0=1 HB3 SER 79 - HB3 CYS 349 lone 5 100 - 5 - 2002/1.8=2, 757/4.0=1 HA ILE 100 - HB3 CYS 349 lone 4 92 - 5 - 2002/1.8=1, 771/4.7=1, 757/4.0=1 HA ILE 100 - HB3 CYS 49 lone 4 92 - 5 - 771/4.4=1, 2002/1.8=1, 757/4.0=1 HA GLN 91 - HB3 CYS 349 lone 3 68 - 5 - 1408=3, 2002/1.8=1 HA GLN 91 - HB3 CYS 49 lone 3 68 - 5 - 1408=3, 2002/1.8=1 HA ARG 46 - HB3 CYS 349 lone 3 92 - 3 - HA ARG 46 - HB3 CYS 49 lone 3 92 - 3 - QA GLY 121 - HB3 CYS 349 lone 2 85 - 2 - QA GLY 121 - HB3 CYS 49 lone 2 85 - 2 - 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 349 lone 1 63 - 1 - QA GLY 127 - HB3 CYS 49 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 - 4.4=100 H PHE 50 + HB3 CYS 349 OK 63 97 - 65 - 139/4.0=18, 3.6/73=17...(8) HZ PHE 92 - HB3 CYS 349 lone 10 99 - 10 - 7.2/2003=3, 2006/1.8=3...(4) HZ PHE 92 - HB3 CYS 49 lone 10 99 - 10 - 7.2/2003=3, 2006/1.8=3...(4) HE22 GLN 107 - HB3 CYS 349 lone 2 90 - 2 - HE22 GLN 107 - HB3 CYS 49 lone 2 90 - 2 - HE22 GLN 64 - HB3 CYS 349 lone 2 95 - 2 - HE22 GLN 64 - HB3 CYS 49 lone 2 95 - 2 - Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 2 out of 10 assignments used, quality = 0.98: H CYS 49 + HB3 CYS 49 OK 96 96 - 100 - 4.0=100 H CYS 49 + HB3 CYS 349 OK 58 96 - 61 - 761=18, 760/1.8=13...(9) H ARG 78 - HB3 CYS 49 lone 3 95 - 3 - 2007/1.8=1 H ARG 78 - HB3 CYS 349 lone 3 95 - 3 - 2007/1.8=1 H LEU 84 - HB3 CYS 49 lone 1 99 - 1 - H LEU 84 - HB3 CYS 349 lone 1 99 - 1 - H ARG 108 - HB3 CYS 49 lone 1 76 - 1 - H ARG 108 - HB3 CYS 349 lone 1 76 - 1 - H GLY 106 - HB3 CYS 349 lone 0 65 - 1 - H GLY 106 - HB3 CYS 49 lone 0 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 - 4.4=100 H PHE 50 + HB2 CYS 349 OK 62 97 - 64 - 139/4.0=17, 3.6/70=16...(7) HZ PHE 92 - HB2 CYS 349 OK 12 99 - 12 - 7.2/2002=3, 2.2/154=3...(5) HZ PHE 92 - HB2 CYS 49 OK 12 99 - 12 - 7.2/2002=3, 2.2/154=3...(5) HE22 GLN 107 - HB2 CYS 349 lone 2 90 - 2 - HE22 GLN 107 - HB2 CYS 49 lone 2 90 - 2 - HE22 GLN 64 - HB2 CYS 349 lone 2 95 - 2 - HE22 GLN 64 - HB2 CYS 49 lone 2 95 - 2 - Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.15 A): 2 out of 8 assignments used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 - 100 - 4.0=100 H CYS 49 + HB2 CYS 349 OK 62 99 - 63 - 761/1.8=17, 760=15...(9) H ARG 78 - HB2 CYS 349 lone 5 98 - 5 - H ARG 78 - HB2 CYS 49 lone 5 98 - 5 - H LEU 84 - HB2 CYS 349 lone 2 96 - 2 - H LEU 84 - HB2 CYS 49 lone 2 96 - 2 - H ARG 108 - HB2 CYS 49 lone 1 85 - 2 - H ARG 108 - HB2 CYS 349 lone 1 85 - 2 - Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 2 out of 16 assignments used, quality = 0.92: QB ALA 95 + HB3 PHE 350 OK 81 99 - 81 - 8165/2.4=49, 8164/4.4=34...(14) QB ALA 95 + HB3 PHE 50 OK 59 99 - 60 - 1723/4.4=14, 1714/1.8=14...(15) QB ALA 43 - HB3 PHE 350 OK 22 98 - 22 - 2012/1.8=3, 3.6/706=3...(9) QB ALA 43 - HB3 PHE 50 OK 21 98 - 22 - 2012/1.8=3, 3.6/706=3...(9) QG ARG 48 - HB3 PHE 350 OK 20 100 - 20 - 4.2/2025=8, 777/4.1=4...(6) QG ARG 48 - HB3 PHE 50 OK 19 100 - 19 - 4.2/2025=6, 777/4.1=4...(6) HG LEU 45 - HB3 PHE 350 OK 10 100 - 10 - 2012/1.8=2, 278/2.4=1...(5) HG LEU 45 - HB3 PHE 50 OK 10 100 - 10 - 2012/1.8=2, 278/2.4=1...(4) QG ARG 46 - HB3 PHE 350 lone 6 60 - 10 - ~277=1, ~83=1, 278/2.4=1 QG ARG 46 - HB3 PHE 50 lone 6 60 - 10 - ~277=1, ~83=1, 278/2.4=1 HG2 LYS 80 - HB3 PHE 350 lone 4 100 - 4 - HG2 LYS 80 - HB3 PHE 50 lone 4 100 - 4 - QG ARG 66 - HB3 PHE 350 lone 3 65 - 4 - QG ARG 66 - HB3 PHE 50 lone 3 65 - 4 - ?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 = 0.94: QD1 LEU 68 + HB3 PHE 350 OK 64 100 - 64 - 2510/2.4=22, 2498=14...(14) QD1 LEU 68 + HB3 PHE 50 OK 64 100 - 64 - 2510/2.4=22, 2498=14...(13) ?HB3 LEU 73 + HB3 PHE 350 OK 32 100 - 32 - 2013/1.8=8, 279/2.4=8...(8) ?HB3 LEU 73 + HB3 PHE 50 OK 31 100 - 31 - 2013/1.8=8, 279/2.4=8...(8) Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 2 out of 12 assignments used, quality = 0.88: QD1 LEU 65 + HB3 PHE 350 OK 65 96 - 69 - 284/2.4=16, 2.1/2011=13...(13) QD1 LEU 65 + HB3 PHE 50 OK 65 96 - 68 - 284/2.4=16, 2.1/2011=13...(13) QD1 LEU 84 - HB3 PHE 350 lone 9 100 - 9 - 4.5/2025=2, 284/2.4=1 QD1 LEU 84 - HB3 PHE 50 lone 8 100 - 8 - 4.5/2025=2, 284/2.4=1 QD2 LEU 45 - HB3 PHE 350 lone 8 96 - 8 - 2.1/2008=2, ~2012=1...(4) QD2 LEU 45 - HB3 PHE 50 lone 8 96 - 8 - 2.1/2008=2, ~2012=1...(4) QD2 LEU 89 - HB3 PHE 350 lone 7 100 - 7 - 284/2.4=2, 271/4.4=1, ~275=1 QD1 LEU 87 - HB3 PHE 350 lone 7 100 - 7 - 284/2.4=1, 271/4.4=1 QD2 LEU 89 - HB3 PHE 50 lone 7 100 - 7 - 284/2.4=2, 271/4.4=1, ~275=1 QD1 LEU 87 - HB3 PHE 50 lone 7 100 - 7 - 284/2.4=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 - 6 - 284/2.4=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 66 100 - 66 - 281/2.4=14, 2370=12...(16) QD2 LEU 65 + HB3 PHE 50 OK 65 100 - 65 - 281/2.4=14, 2370=12...(15) HG2 ARG 44 + HB3 PHE 350 OK 44 97 - 45 - 2014/1.8=7, 1831=6...(15) HG2 ARG 44 + HB3 PHE 50 OK 43 97 - 44 - 2014/1.8=6, 1831=6...(15) ?HB3 LEU 73 - HB3 PHE 350 OK 11 83 - 13 - 281/2.4=2, 779/4.1=2...(5) ?HB3 LEU 73 - HB3 PHE 50 OK 10 83 - 12 - 281/2.4=2, 2014/1.8=2...(5) Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 2 out of 16 assignments used, quality = 0.95: QB ALA 95 + HB2 PHE 350 OK 86 100 - 86 - 8165/2.4=50, 8164/4.4=36...(16) QB ALA 95 + HB2 PHE 50 OK 66 100 - 66 - 1714=17, 1723/4.4=15...(16) QB ALA 43 - HB2 PHE 350 OK 26 100 - 27 - 2008/1.8=3, 3.6/712=3...(10) QB ALA 43 - HB2 PHE 50 OK 26 100 - 26 - 2008/1.8=3, 3.6/712=3...(10) QG ARG 48 - HB2 PHE 350 OK 23 100 - 24 - 4.2/2026=9, 777/4.1=5...(7) QG ARG 48 - HB2 PHE 50 OK 22 100 - 22 - 4.2/2026=7, 777/4.1=4...(8) HG LEU 45 - HB2 PHE 350 OK 12 100 - 12 - 2008/1.8=2, 278/2.4=1...(6) HG LEU 45 - HB2 PHE 50 OK 12 100 - 12 - 4.9/682=2, 2008/1.8=2...(6) HG2 LYS 80 - HB2 PHE 350 lone 4 98 - 4 - HG2 LYS 80 - HB2 PHE 50 lone 4 98 - 4 - QG ARG 66 - HB2 PHE 350 lone 4 78 - 5 - QG ARG 66 - HB2 PHE 50 lone 4 78 - 5 - QG ARG 74 - HB2 PHE 350 lone 3 65 - 4 - QG ARG 74 - HB2 PHE 50 lone 3 65 - 4 - ?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 = 0.93: QD1 LEU 68 + HB2 PHE 350 OK 63 100 - 63 - 2510/2.4=21, 2009/1.8=13...(15) QD1 LEU 68 + HB2 PHE 50 OK 62 100 - 62 - 2510/2.4=21, 2009/1.8=13...(15) ?HB3 LEU 73 + HB2 PHE 350 OK 32 100 - 32 - 279/2.4=8, 2009/1.8=8...(9) ?HB3 LEU 73 + HB2 PHE 50 OK 31 100 - 31 - 2009/1.8=8, 279/2.4=8...(8) Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 4 out of 6 assignments used, quality = 0.95: QD2 LEU 65 + HB2 PHE 350 OK 65 100 - 65 - 281/2.4=14, 2011/1.8=11...(17) QD2 LEU 65 + HB2 PHE 50 OK 64 100 - 65 - 281/2.4=14, 2011/1.8=11...(16) HG2 ARG 44 + HB2 PHE 350 OK 40 97 - 41 - 2011/1.8=7, 281/2.4=6...(14) HG2 ARG 44 + HB2 PHE 50 OK 39 97 - 40 - 2011/1.8=7, 281/2.4=6...(14) ?HB3 LEU 73 - HB2 PHE 350 OK 11 83 - 13 - 281/2.4=2, 779/4.1=2...(5) ?HB3 LEU 73 - HB2 PHE 50 OK 11 83 - 12 - 281/2.4=2, 779/4.1=2...(5) Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 2 out of 12 assignments used, quality = 0.95: H PHE 50 + HB3 PHE 50 OK 86 100 - 86 - 4.1=77, 772/1.8=19...(7) H PHE 50 + HB3 PHE 350 OK 67 100 - 68 - 775=18, 772/1.8=16...(14) QD PHE 92 - HB3 PHE 350 lone 5 85 - 6 - 2021/1.8=1 QD PHE 92 - HB3 PHE 50 lone 5 85 - 6 - 2021/1.8=1 HZ PHE 92 - HB3 PHE 350 lone 5 99 - 5 - 2021/1.8=1 HZ PHE 92 - HB3 PHE 50 lone 5 99 - 5 - 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 59 - HB3 PHE 350 lone 1 92 - 1 - HE22 GLN 59 - HB3 PHE 50 lone 1 92 - 1 - HE22 GLN 107 - HB3 PHE 350 lone 1 100 - 1 - HE22 GLN 107 - HB3 PHE 50 lone 1 100 - 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 - 4.5=100 H HIS 51 + HB3 PHE 350 OK 76 100 - 77 - 785=16, 781/1.8=16...(12) H ALA 63 - HB3 PHE 350 OK 14 99 - 14 - 75/2.4=3, 2024/1.8=2...(5) H ALA 63 - HB3 PHE 50 OK 14 99 - 14 - 75/2.4=3, 2024/1.8=2...(5) H THR 56 - HB3 PHE 350 lone 7 100 - 7 - 75/2.4=2, 2024/1.8=1 H THR 56 - HB3 PHE 50 lone 7 100 - 7 - 75/2.4=2, 2024/1.8=1 H GLU 90 - HB3 PHE 350 lone 4 65 - 5 - 76/4.4=1 H GLU 90 - HB3 PHE 50 lone 3 65 - 5 - 76/4.4=1 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 - 2.4=100 QD PHE 50 + HB3 PHE 350 OK 85 100 - 85 - 273/1.8=15, 274=15...(26) HD2 HIS 51 - HB3 PHE 350 OK 16 89 - 18 - 320/4.2=5, 69/3.0=5...(4) HD2 HIS 51 - HB3 PHE 50 OK 15 89 - 17 - 320/4.5=7, 69/3.0=5, 2022/1.8=2 QE PHE 92 - HB3 PHE 350 lone 5 60 - 8 - QE PHE 92 - HB3 PHE 50 lone 5 60 - 8 - 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 - 263=17, 2.2/2019=17...(19) HE21 GLN 105 - HB3 PHE 350 lone 1 65 - 2 - HE21 GLN 105 - HB3 PHE 50 lone 1 65 - 2 - Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A): 2 out of 12 assignments used, quality = 0.95: H PHE 50 + HB2 PHE 50 OK 85 100 - 85 - 4.1=76, 775/1.8=19...(7) H PHE 50 + HB2 PHE 350 OK 67 100 - 68 - 772=19, 775/1.8=16...(14) HZ PHE 92 - HB2 PHE 350 lone 5 99 - 5 - HZ PHE 92 - HB2 PHE 50 lone 5 99 - 5 - QD PHE 92 - HB2 PHE 350 lone 5 85 - 6 - 2017/1.8=1 QD PHE 92 - HB2 PHE 50 lone 5 85 - 6 - 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 - HE22 GLN 107 - HB2 PHE 350 lone 1 100 - 1 - HE22 GLN 107 - HB2 PHE 50 lone 1 100 - 1 - 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 - 2.4=100 QD PHE 50 + HB2 PHE 350 OK 86 100 - 86 - 274/1.8=15, 273=14...(27) HD2 HIS 51 - HB2 PHE 350 OK 17 89 - 20 - 320/4.2=6, 69/3.0=5...(5) HD2 HIS 51 - HB2 PHE 50 OK 16 89 - 18 - 320/4.5=7, 69/3.0=5, 2019/1.8=2 QE PHE 92 - HB2 PHE 350 lone 6 60 - 9 - 2.2/2021=1 QE PHE 92 - HB2 PHE 50 lone 5 60 - 9 - 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 82 100 - 82 - 2020/1.8=18, 2.2/2022=17...(20) 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 - 4.5=100 H HIS 51 + HB2 PHE 350 OK 73 97 - 76 - 781=16, 75/2.4=15...(13) H ALA 63 - HB2 PHE 350 OK 13 93 - 13 - 75/2.4=4, 2018/1.8=2...(5) H ALA 63 - HB2 PHE 50 OK 12 93 - 13 - 75/2.4=3, 2018/1.8=2...(5) H THR 56 - HB2 PHE 350 lone 7 100 - 7 - 75/2.4=2, 2018/1.8=1 H THR 56 - HB2 PHE 50 lone 7 100 - 7 - 75/2.4=2, 2018/1.8=1 Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 2 out of 10 assignments used, quality = 0.62: H CYS 49 + HB3 PHE 350 OK 41 87 - 48 - 141/4.1=16, 2026/1.8=14...(7) H CYS 49 + HB3 PHE 50 OK 34 87 - 40 - 141/4.1=17, 2026/1.8=12...(7) H LEU 84 - HB3 PHE 350 lone 9 100 - 9 - 2026/1.8=2, 4.5/2010=1 H LEU 84 - HB3 PHE 50 lone 9 100 - 8 - 2026/1.8=2, 4.5/2010=1 H ARG 78 - HB3 PHE 350 lone 7 85 - 9 - 2026/1.8=2, 1022=2, 141/4.1=1 H ARG 78 - HB3 PHE 50 lone 7 85 - 9 - 2026/1.8=2, 1022=2, 141/4.1=1 H ARG 108 - HB3 PHE 50 lone 4 60 - 6 - 2026/1.8=2 H ARG 108 - HB3 PHE 350 lone 4 60 - 6 - 2026/1.8=2 H GLY 106 - HB3 PHE 50 lone 4 81 - 4 - ~83=1 H GLY 106 - HB3 PHE 350 lone 4 81 - 4 - ~83=1 Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 2 out of 10 assignments used, quality = 0.69: H CYS 49 + HB2 PHE 350 OK 48 96 - 50 - 141/4.1=17, 4.6/772=15...(8) H CYS 49 + HB2 PHE 50 OK 40 96 - 42 - 141/4.1=19, 2025/1.8=11...(8) H ARG 78 - HB2 PHE 350 lone 7 95 - 7 - 2025/1.8=2, 4.3/1734=1 H ARG 78 - HB2 PHE 50 lone 7 95 - 7 - 2025/1.8=2, 4.3/1734=1 H ARG 108 - HB2 PHE 50 lone 6 76 - 8 - 2025/1.8=1, 2.9/1274=1 H LEU 84 - HB2 PHE 350 lone 6 99 - 6 - 2025/1.8=3 H LEU 84 - HB2 PHE 50 lone 6 99 - 6 - 2025/1.8=3 H ARG 108 - HB2 PHE 350 lone 6 76 - 8 - 2025/1.8=1 H GLY 106 - HB2 PHE 50 lone 3 65 - 4 - 2025/1.8=1, ~83=1 H GLY 106 - HB2 PHE 350 lone 3 65 - 4 - 2025/1.8=1, ~83=1 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 66 100 - 66 - 772/3.0=13, 775/3.0=13...(16) HZ PHE 92 - HA PHE 350 lone 5 99 - 5 - HZ PHE 92 - HA PHE 50 lone 5 99 - 5 - QD PHE 92 - HA PHE 350 lone 5 85 - 6 - QD PHE 92 - HA PHE 50 lone 5 85 - 6 - H PHE 50 - HA GLU 399 lone 5 85 - 6 - 769=1 H PHE 50 - HA GLU 99 lone 5 85 - 6 - 769=1 HE22 GLN 64 - HA PHE 350 lone 3 63 - 5 - HE22 GLN 64 - HA PHE 50 lone 3 63 - 5 - HE22 GLN 107 - HA GLU 99 lone 3 86 - 3 - HE22 GLN 107 - HA GLU 399 lone 2 86 - 3 - HE22 GLN 59 - HA PHE 350 lone 2 92 - 2 - HE22 GLN 59 - HA PHE 50 lone 2 92 - 2 - HE22 GLN 107 - HA PHE 350 lone 1 100 - 1 - HE22 GLN 107 - HA PHE 50 lone 1 100 - 1 - QD PHE 92 - HA GLU 399 lone 1 67 - 2 - QD PHE 92 - HA GLU 99 lone 1 67 - 2 - HE22 GLN 64 - HA GLU 99 lone 1 47 - 2 - HE22 GLN 64 - HA GLU 399 lone 1 47 - 2 - HZ PHE 92 - HA GLU 399 lone 1 83 - 1 - HZ PHE 92 - HA GLU 99 lone 1 83 - 1 - HE22 GLN 59 - HA GLU 399 lone 1 74 - 1 - HE22 GLN 59 - HA GLU 99 lone 1 74 - 1 - 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 77 100 - 78 - 81=15, 274/3.0=12...(20) HD2 HIS 51 - HA PHE 350 OK 25 89 - 28 - 69=7, 320/3.6=6...(7) HD2 HIS 51 - HA PHE 50 OK 24 89 - 27 - 320/3.6=8, 69=7...(7) QE PHE 92 - HA PHE 350 lone 5 60 - 8 - QE PHE 92 - HA PHE 50 lone 4 60 - 7 - QD PHE 50 - HA GLU 399 lone 4 85 - 4 - QD PHE 50 - HA GLU 99 lone 4 85 - 4 - HD2 HIS 51 - HA GLU 399 lone 2 70 - 3 - HD2 HIS 51 - HA GLU 99 lone 2 70 - 3 - QE PHE 92 - HA GLU 399 lone 1 45 - 2 - QE PHE 92 - HA GLU 99 lone 1 45 - 2 - Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 2 out of 16 assignments used, quality = 0.93: H HIS 51 + HA PHE 50 OK 85 100 - 86 - 3.6=78, 140/3.0=9...(8) H HIS 51 + HA PHE 350 OK 49 100 - 50 - 796=14, 140/3.0=6...(13) H ALA 63 - HA PHE 350 lone 7 99 - 7 - 75/3.7=1 H ALA 63 - HA PHE 50 lone 7 99 - 7 - 75/3.7=1 H HIS 51 - HA GLU 399 lone 4 84 - 4 - 796=1 H HIS 51 - HA GLU 99 lone 4 84 - 4 - 796=1 H THR 56 - HA PHE 350 lone 3 100 - 3 - H THR 56 - HA PHE 50 lone 3 100 - 3 - H GLU 90 - HA PHE 350 lone 1 65 - 2 - H GLU 90 - HA PHE 50 lone 1 65 - 2 - H GLU 90 - HA GLU 399 lone 1 50 - 1 - H GLU 90 - HA GLU 99 lone 1 50 - 1 - H ALA 63 - HA GLU 399 lone 1 82 - 1 - H ALA 63 - HA GLU 99 lone 1 82 - 1 - H THR 56 - HA GLU 399 lone 0 85 - 0 - H THR 56 - HA GLU 99 lone 0 85 - 0 - 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 61 100 - 61 - 3452/2.5=13, 224/3.6=10...(18) H GLU 99 - HA PHE 350 lone 5 86 - 6 - H GLU 99 - HA PHE 50 lone 5 86 - 6 - Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 1 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 43 100 - 43 - 224/3.0=10, 3453/2.5=7...(10) H ARG 103 - HA GLU 399 OK 13 98 - 13 - 224/3.0=3, 4.7/2033=3...(4) H ARG 103 - HA GLU 99 OK 13 98 - 13 - 224/3.0=3, 4.7/2033=2...(4) H ILE 100 - HA PHE 350 lone 5 85 - 6 - H ILE 100 - HA PHE 50 lone 5 85 - 6 - QE PHE 47 - HA PHE 350 lone 4 85 - 5 - 312/3.0=1 QE PHE 47 - HA PHE 50 lone 4 85 - 5 - 312/3.0=1 QE PHE 47 - HA GLU 399 lone 3 100 - 3 - QE PHE 47 - HA GLU 99 lone 3 100 - 3 - H ARG 103 - HA PHE 350 lone 3 81 - 4 - 4.7/2033=1 H ARG 103 - HA PHE 50 lone 3 81 - 4 - 4.7/2033=1 HZ2 TRP 72 - HA GLU 399 lone 2 100 - 2 - HZ2 TRP 72 - HA GLU 99 lone 2 100 - 2 - H GLU 67 - HA GLU 399 lone 2 78 - 2 - HZ2 TRP 72 - HA PHE 350 lone 2 86 - 2 - HZ2 TRP 72 - HA PHE 50 lone 2 86 - 2 - H GLU 67 - HA GLU 99 lone 2 78 - 2 - H TRP 72 - HA GLU 399 lone 1 83 - 2 - H TRP 72 - HA GLU 99 lone 1 83 - 2 - H GLU 67 - HA PHE 350 lone 1 61 - 1 - H GLU 67 - HA PHE 50 lone 1 61 - 1 - H TRP 72 - HA PHE 350 lone 1 65 - 1 - H TRP 72 - HA PHE 50 lone 1 65 - 1 - Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 4.48 A): 2 out of 20 assignments used, quality = 0.60: H GLN 101 + HA GLU 399 OK 38 90 - 42 - 453/3.0=11, 454/3.6=6...(14) H GLN 101 + HA GLU 99 OK 35 90 - 38 - 453/3.0=11, 454/3.6=7...(12) H LEU 89 - HA GLU 399 lone 6 65 - 9 - 453/3.0=2, 454/3.6=2, 469=1 H LEU 89 - HA GLU 99 lone 6 65 - 9 - 453/3.0=2, 454/3.6=2, 469=1 H GLN 101 - HA PHE 350 lone 5 72 - 7 - 4.7/2033=2 H GLN 101 - HA PHE 50 lone 5 72 - 7 - 4.7/2033=2 H GLN 59 - HA GLU 399 lone 4 98 - 5 - 4.0/2137=1, 466/3.0=1 H GLN 59 - HA GLU 99 lone 4 98 - 4 - 4.0/2137=1, 466/3.0=1 H GLN 59 - HA PHE 350 lone 4 81 - 5 - 8308/2036=1 H GLN 59 - HA PHE 50 lone 4 81 - 5 - 8308/2036=1 H ALA 116 - HA GLU 399 lone 2 71 - 3 - H ALA 116 - HA GLU 99 lone 2 71 - 3 - H GLY 127 - HA GLU 399 lone 2 98 - 2 - H GLY 127 - HA GLU 99 lone 2 98 - 2 - H LEU 89 - HA PHE 350 lone 2 50 - 4 - H LEU 89 - HA PHE 50 lone 2 50 - 4 - H ALA 116 - HA PHE 350 lone 2 54 - 3 - H ALA 116 - HA PHE 50 lone 2 54 - 3 - H GLY 127 - HA PHE 350 lone 1 81 - 1 - H GLY 127 - HA PHE 50 lone 1 81 - 1 - Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A): 0 out of 16 assignments used, low quality = 0.34: H ALA 102 - HA GLU 399 OK 19 79 - 24 - 458/3.6=7, 4.7/2032=4...(8) H ALA 102 - HA GLU 99 OK 18 79 - 23 - 458/3.6=6, 4.7/2032=4...(7) H ALA 102 - HA PHE 350 lone 9 97 - 9 - 78/5.6=2, 484=1 H ALA 102 - HA PHE 50 lone 8 97 - 9 - 78/5.6=2, 484=1 H LEU 62 - HA PHE 350 poor 8 65 - 12 - 4.4/2036=5, 78/5.6=3, 4.6/2029=1 H LEU 62 - HA PHE 50 poor 7 65 - 11 - 4.4/2036=5, 78/5.6=3, 4.6/2029=1 H LEU 45 - HA PHE 50 lone 6 87 - 7 - 4.8/2035=2, 78/5.6=2, 682/3.0=2 H LEU 45 - HA PHE 350 lone 6 87 - 7 - 4.8/2035=2, 78/5.6=2, 682/3.0=2 H GLY 106 - HA GLU 399 lone 2 52 - 4 - H GLY 106 - HA GLU 99 lone 2 52 - 4 - H GLY 106 - HA PHE 350 lone 2 68 - 3 - H GLY 106 - HA PHE 50 lone 2 68 - 3 - H LEU 62 - HA GLU 399 lone 1 50 - 3 - 4.4/2036=1 H LEU 62 - HA GLU 99 lone 1 50 - 3 - 4.4/2036=1 H LEU 45 - HA GLU 399 lone 1 68 - 1 - H LEU 45 - HA GLU 99 lone 1 68 - 1 - Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 4 out of 40 assignments used, quality = 0.75: QG2 ILE 100 + HA GLU 399 OK 38 100 - 39 - 4.3/2032=7, 1674/3.6=7...(15) QG2 ILE 100 + HA GLU 99 OK 36 100 - 36 - 1674/3.6=9, 4.3/2032=7...(14) QD1 ILE 100 + HA GLU 399 OK 21 71 - 30 - 3488/3.6=5, 5.0/2031=5...(14) QD1 ILE 100 + HA GLU 99 OK 19 71 - 28 - 3488/3.6=6, 1193/3.0=3...(12) QG1 VAL 88 - HA GLU 399 lone 8 100 - 8 - 2762/3.6=2, 4.1/2032=1 QG1 VAL 88 - HA GLU 99 lone 8 100 - 8 - 2762/3.6=2, 4.1/2032=1 QG2 ILE 100 - HA PHE 50 lone 8 84 - 9 - ~776=1, 4.3/2032=1 QG2 ILE 100 - HA PHE 350 lone 8 84 - 9 - ~776=1, 4.3/2032=1 HB3 LEU 96 - HA GLU 399 lone 6 92 - 6 - HB3 LEU 96 - HA GLU 99 lone 5 92 - 6 - QG1 VAL 88 - HA PHE 350 lone 5 85 - 6 - 8204/5.6=1 QG1 VAL 88 - HA PHE 50 lone 5 85 - 6 - 8204/5.6=1 QG1 VAL 77 - HA GLU 399 lone 5 100 - 5 - QG1 VAL 77 - HA PHE 350 lone 5 85 - 5 - 8204/5.6=2 QG1 VAL 77 - HA PHE 50 lone 4 85 - 5 - 8204/5.6=2 QG1 VAL 77 - HA GLU 99 lone 4 100 - 4 - QG2 VAL 77 - HA GLU 399 lone 4 85 - 5 - 2777/3.4=1 QG2 VAL 77 - HA GLU 99 lone 4 85 - 4 - 2777/3.4=1 QD1 ILE 100 - HA PHE 50 lone 3 54 - 6 - ~776=1 QD1 ILE 100 - HA PHE 350 lone 3 54 - 6 - ~776=1 QG2 VAL 77 - HA PHE 350 lone 2 67 - 3 - 1734/3.0=1 QG2 VAL 77 - HA PHE 50 lone 2 67 - 3 - 1734/3.0=1 HB3 LEU 96 - HA PHE 350 lone 2 74 - 3 - HB3 LEU 96 - HA PHE 50 lone 2 74 - 3 - QD2 LEU 86 - HA GLU 399 lone 2 92 - 2 - QD2 LEU 86 - HA GLU 99 lone 2 92 - 2 - QD2 LEU 118 - HA PHE 350 lone 2 80 - 2 - QD2 LEU 118 - HA GLU 399 lone 2 97 - 2 - QD2 LEU 118 - HA GLU 99 lone 2 97 - 2 - QD2 LEU 118 - HA PHE 50 lone 2 80 - 2 - QD2 LEU 86 - HA PHE 50 lone 2 74 - 2 - QD2 LEU 86 - HA PHE 350 lone 2 74 - 2 - ?HB3 LEU 73 - HA GLU 399 lone 2 100 - 2 - ?HB3 LEU 73 - HA GLU 99 lone 2 100 - 2 - ?HB3 LEU 73 - HA PHE 350 lone 1 85 - 1 - ?HB3 LEU 73 - HA PHE 50 lone 1 85 - 1 - QD1 LEU 118 - HA GLU 399 lone 1 65 - 1 - QD1 LEU 118 - HA GLU 99 lone 1 65 - 1 - QD1 LEU 118 - HA PHE 350 lone 1 50 - 2 - QD1 LEU 118 - HA PHE 50 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 = 0.87: QD2 LEU 65 + HA PHE 350 OK 47 85 - 55 - 281/3.7=13, 779/3.0=11...(12) QD2 LEU 65 + HA PHE 50 OK 47 85 - 55 - 281/3.7=13, 779/3.0=11...(12) HG2 ARG 44 + HA PHE 350 OK 32 81 - 39 - 2011/3.0=7, 2014/3.0=7...(12) HG2 ARG 44 + HA PHE 50 OK 31 81 - 39 - 2011/3.0=7, 2014/3.0=6...(12) ?HB3 LEU 73 - HA PHE 350 poor 9 65 - 13 - 779/3.0=3, 281/3.7=2...(5) ?HB3 LEU 73 - HA PHE 50 poor 9 65 - 13 - 779/3.0=3, 281/3.7=2...(5) QD2 LEU 65 - HA GLU 399 lone 5 100 - 5 - 2405/3.6=2 QD2 LEU 65 - HA GLU 99 lone 5 100 - 5 - 2405/3.6=2 ?HB3 LEU 73 - HA GLU 399 lone 2 83 - 3 - 234/3.6=1 ?HB3 LEU 73 - HA GLU 99 lone 2 83 - 3 - 234/3.6=1 HG2 ARG 44 - HA GLU 399 lone 2 98 - 2 - HG2 ARG 44 - HA GLU 99 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 350 poor 10 65 - 15 - 8307/3.7=5, 8311/3.6=2...(4) QD1 LEU 62 - HA PHE 50 poor 9 65 - 15 - 8307/3.7=5, 8311/3.6=2...(4) QD1 LEU 62 - HA GLU 399 lone 2 83 - 3 - QD1 LEU 62 - HA GLU 99 lone 2 83 - 3 - ?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 350 lone 1 49 - 1 - ?HB3 LEU 73 - HA PHE 50 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 43 100 - 43 - 2040=14, 3.0/2039=5...(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 = 0.82: HA PHE 50 + HB3 HIS 351 OK 43 97 - 44 - 3.6/784=13, 2029/4.0=10...(9) HA PHE 50 + HB3 HIS 51 OK 40 97 - 41 - 2029/4.0=18, 2041/1.8=9...(9) HA GLN 64 + HB3 HIS 351 OK 28 97 - 29 - 3.0/2042=7, 2041/1.8=6...(7) HA GLN 64 + HB3 HIS 51 OK 28 97 - 29 - 3.0/2042=6, 2041/1.8=6...(7) HA GLU 99 - HB3 HIS 351 lone 6 83 - 7 - 2.5/2044=1, 2041/1.8=1 HA GLU 99 - HB3 HIS 51 lone 6 83 - 7 - 2.5/2044=1, 2041/1.8=1 HA ARG 74 - HB3 HIS 351 lone 5 100 - 5 - 69/4.0=1, 2041/1.8=1 HA ALA 102 - HB3 HIS 351 lone 5 100 - 5 - ~483=1, 2041/1.8=1 HA ARG 74 - HB3 HIS 51 lone 5 100 - 5 - 69/4.0=1, 2041/1.8=1 HA ALA 102 - HB3 HIS 51 lone 5 100 - 5 - ~483=1, 2041/1.8=1 HD2 PRO 112 - HB3 HIS 351 lone 4 100 - 4 - HD2 PRO 112 - HB3 HIS 51 lone 4 100 - 4 - HA PRO 98 - HB3 HIS 351 lone 1 57 - 1 - HA PRO 98 - HB3 HIS 51 lone 1 57 - 1 - 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 67 100 - 67 - 87/1.8=14, 3.0/2037=11...(18) 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 42 100 - 42 - 2037=14, 3.0/87=5...(14) HB3 CYS 49 - HB2 HIS 351 lone 3 100 - 3 - HB3 CYS 49 - HB2 HIS 51 lone 3 100 - 3 - Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 4.62 A): 4 out of 14 assignments used, quality = 0.81: HA PHE 50 + HB2 HIS 351 OK 42 97 - 43 - 3.6/782=15, 2029/4.0=10...(7) HA PHE 50 + HB2 HIS 51 OK 39 97 - 40 - 3.6/782=20, 2038/1.8=9...(7) HA GLN 64 + HB2 HIS 351 OK 27 97 - 29 - 3.0/2047=6, 2038/1.8=6...(7) HA GLN 64 + HB2 HIS 51 OK 27 97 - 29 - 3.0/2047=6, 2038/1.8=6...(7) HA GLU 99 - HB2 HIS 351 lone 6 83 - 7 - 2038/1.8=1, 2.5/2049=1 HA GLU 99 - HB2 HIS 51 lone 5 83 - 6 - 2.5/2049=1, 2038/1.8=1 HA ARG 74 - HB2 HIS 351 lone 5 100 - 5 - 69/4.0=1, 2038/1.8=1 HA ALA 102 - HB2 HIS 351 lone 5 100 - 5 - ~483=1, 2038/1.8=1 HA ARG 74 - HB2 HIS 51 lone 5 100 - 5 - 69/4.0=1, 2038/1.8=1 HA ALA 102 - HB2 HIS 51 lone 5 100 - 5 - ~483=1, 2038/1.8=1 HD2 PRO 112 - HB2 HIS 351 lone 3 100 - 3 - HD2 PRO 112 - HB2 HIS 51 lone 3 100 - 3 - HA PRO 98 - HB2 HIS 351 lone 1 57 - 1 - HA PRO 98 - HB2 HIS 51 lone 1 57 - 1 - Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 4 out of 28 assignments used, quality = 0.57: HB2 GLN 64 + HB3 HIS 351 OK 26 100 - 26 - 2047/1.8=7, 1.8/2043=5...(6) HB2 GLN 64 + HB3 HIS 51 OK 26 100 - 26 - 2047/1.8=7, 1.8/2043=5...(6) QG GLU 54 + HB3 HIS 51 OK 12 93 - 13 - 2.1/2044=4, 2047/1.8=3...(4) QG GLU 54 + HB3 HIS 351 OK 12 93 - 13 - 2.1/2044=4, 2047/1.8=3...(4) HG2 PRO 97 - HB3 HIS 351 lone 10 99 - 10 - 2.3/2044=3, 2047/1.8=3...(4) HG2 PRO 97 - HB3 HIS 51 lone 10 99 - 10 - 2.3/2044=3, 2047/1.8=3...(4) HB2 PRO 38 - HB3 HIS 351 lone 4 97 - 5 - 2047/1.8=1, 2.2/2044=1 HB2 PRO 38 - HB3 HIS 51 lone 4 97 - 5 - 2047/1.8=1, 2.2/2044=1 HG2 PRO 40 - HB3 HIS 351 lone 3 97 - 3 - 2047/1.8=1 HG2 PRO 40 - HB3 HIS 51 lone 3 97 - 3 - 2047/1.8=1 HB VAL 119 - HB3 HIS 351 lone 3 99 - 3 - HB VAL 119 - HB3 HIS 51 lone 3 99 - 3 - HG3 GLU 67 - HB3 HIS 51 lone 2 73 - 3 - HB2 LEU 89 - HB3 HIS 351 lone 2 96 - 2 - HB2 LEU 89 - HB3 HIS 51 lone 2 96 - 2 - HG3 GLU 67 - HB3 HIS 351 lone 2 73 - 3 - HG2 PRO 58 - HB3 HIS 351 lone 2 89 - 2 - HG2 PRO 58 - HB3 HIS 51 lone 2 89 - 2 - HG3 GLU 114 - HB3 HIS 351 lone 2 99 - 2 - HG3 GLU 114 - HB3 HIS 51 lone 2 99 - 2 - HG3 GLU 85 - HB3 HIS 351 lone 1 85 - 2 - HG3 GLU 85 - HB3 HIS 51 lone 1 85 - 2 - HG3 GLU 76 - HB3 HIS 351 lone 1 99 - 1 - HG3 GLU 76 - HB3 HIS 51 lone 1 99 - 1 - QB GLN 107 - HB3 HIS 51 lone 1 81 - 1 - QB GLN 107 - HB3 HIS 351 lone 1 81 - 1 - QG GLU 125 - HB3 HIS 351 lone 0 68 - 1 - QG GLU 125 - HB3 HIS 51 lone 0 68 - 1 - Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 4 out of 20 assignments used, quality = 0.80: QG GLU 53 + HB3 HIS 351 OK 41 100 - 41 - 2086/1.8=17, 2089/4.0=8...(7) QG GLU 53 + HB3 HIS 51 OK 40 100 - 40 - 2086/1.8=16, 2089/4.0=8...(7) HB3 GLN 64 + HB3 HIS 351 OK 25 98 - 26 - 1.8/2042=8, ~2047=6...(5) HB3 GLN 64 + HB3 HIS 51 OK 25 98 - 26 - 1.8/2042=8, ~2047=6...(5) HB2 LEU 68 - HB3 HIS 51 lone 4 95 - 4 - 3.0/2044=2, ~2049=1 HB2 LEU 68 - HB3 HIS 351 lone 4 95 - 4 - 3.0/2044=2 QB GLN 71 - HB3 HIS 51 lone 3 98 - 3 - QB GLN 71 - HB3 HIS 351 lone 3 98 - 3 - HB2 GLU 60 - HB3 HIS 51 lone 3 73 - 4 - 1.8/2044=1 HB2 GLU 60 - HB3 HIS 351 lone 3 73 - 4 - 1.8/2044=1 QB GLU 67 - HB3 HIS 51 lone 2 63 - 3 - QB GLU 67 - HB3 HIS 351 lone 2 63 - 3 - QG GLU 90 - HB3 HIS 351 lone 1 97 - 1 - QG GLU 90 - HB3 HIS 51 lone 1 97 - 1 - HG3 MET 83 - HB3 HIS 351 lone 1 100 - 1 - HG3 MET 83 - HB3 HIS 51 lone 1 100 - 1 - QB GLU 85 - HB3 HIS 351 lone 1 65 - 2 - QB GLU 85 - HB3 HIS 51 lone 1 65 - 2 - HB2 LEU 118 - HB3 HIS 351 lone 1 60 - 1 - HB2 LEU 118 - HB3 HIS 51 lone 1 60 - 1 - Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 26 assignments used, low quality = 0.43: QB GLU 54 - HB3 HIS 351 OK 15 99 - 15 - 2049/1.8=5, 794/4.6=3...(4) QB GLU 54 - HB3 HIS 51 OK 15 99 - 15 - 2049/1.8=5, 794/4.1=4...(4) HB3 PRO 97 - HB3 HIS 351 OK 11 98 - 12 - 2049/1.8=4, 2.3/2042=3...(4) HB3 PRO 97 - HB3 HIS 51 OK 11 98 - 12 - 2049/1.8=4, 2.3/2042=3...(4) QB GLN 82 - HB3 HIS 51 poor 8 65 - 12 - ~343=8, 2049/1.8=2 QB GLN 82 - HB3 HIS 351 poor 8 65 - 12 - ~343=8, 2049/1.8=2 HG LEU 68 - HB3 HIS 51 lone 7 93 - 7 - 2049/1.8=2, 794/4.1=1 HG LEU 68 - HB3 HIS 351 lone 6 93 - 7 - 2049/1.8=2, 1528/8174=1 QB GLU 99 - HB3 HIS 351 lone 4 83 - 5 - 2049/1.8=1, 2.5/2038=1 QG PRO 38 - HB3 HIS 351 lone 4 83 - 5 - 2049/1.8=1, 2.2/2042=1 QB GLU 99 - HB3 HIS 51 lone 4 83 - 5 - 2049/1.8=1, 2.5/2038=1 QG PRO 38 - HB3 HIS 51 lone 4 83 - 5 - 2049/1.8=1, 2.2/2042=1 HB3 GLU 60 - HB3 HIS 51 lone 3 81 - 4 - 2049/1.8=1 HB3 GLU 60 - HB3 HIS 351 lone 3 81 - 4 - 2049/1.8=1 HB2 GLU 113 - HB3 HIS 351 lone 2 98 - 2 - HB2 GLU 113 - HB3 HIS 51 lone 2 98 - 2 - HB2 GLU 81 - HB3 HIS 351 lone 2 96 - 2 - HB2 GLU 81 - HB3 HIS 51 lone 2 96 - 2 - HG LEU 93 - HB3 HIS 51 lone 1 60 - 2 - HG LEU 93 - HB3 HIS 351 lone 1 60 - 2 - HB2 ARG 103 - HB3 HIS 351 lone 1 57 - 1 - HB2 ARG 103 - HB3 HIS 51 lone 1 57 - 1 - HB2 GLU 41 - HB3 HIS 351 lone 1 68 - 1 - HB2 GLU 41 - HB3 HIS 51 lone 1 68 - 1 - HG3 GLN 101 - HB3 HIS 351 lone 1 65 - 1 - 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): 3 out of 12 assignments used, quality = 0.51: HG2 GLN 91 + HB3 HIS 51 OK 26 92 - 28 - ~1406=15, 3.6/1408=11...(4) HG2 GLN 91 + HB3 HIS 351 OK 26 92 - 28 - ~1406=15, 3.6/1408=11...(4) HG LEU 96 + HB3 HIS 351 OK 11 81 - 13 - 793/4.6=8, 3310/8174=2...(4) HG LEU 96 - HB3 HIS 51 poor 10 81 - 12 - 793/4.1=8, 3310/8174=2 HB2 LYS 80 - HB3 HIS 351 lone 7 83 - 8 - 3.0/2046=1, 793/4.6=1 HB2 LYS 80 - HB3 HIS 51 lone 7 83 - 8 - 3.0/2046=1, 793/4.1=1 QB ARG 66 - HB3 HIS 351 lone 7 99 - 7 - 793/4.6=3 QB ARG 66 - HB3 HIS 51 lone 7 99 - 7 - 793/4.1=4 HB2 LEU 122 - HB3 HIS 351 lone 2 100 - 2 - HB2 LEU 122 - HB3 HIS 51 lone 2 100 - 2 - HG2 ARG 103 - HB3 HIS 51 lone 1 83 - 2 - HG2 ARG 103 - HB3 HIS 351 lone 1 83 - 2 - Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 4 out of 14 assignments used, quality = 0.90: QB ALA 95 + HB3 HIS 351 OK 61 97 - 62 - 1718/3.0=21, 8174=20...(11) QB ALA 95 + HB3 HIS 51 OK 59 97 - 61 - 1718/3.0=21, 8174=20...(10) QB ALA 43 + HB3 HIS 351 OK 20 95 - 21 - 1631/3.0=8, ~740=4...(5) QB ALA 43 + HB3 HIS 51 OK 19 95 - 21 - 1631/3.0=8, ~740=4...(5) HG2 LYS 80 - HB3 HIS 351 lone 7 100 - 6 - 3.0/2045=2, 2855/1.8=1 HG2 LYS 80 - HB3 HIS 51 lone 6 100 - 6 - 3.0/2045=2, 2855/1.8=1 QG ARG 48 - HB3 HIS 351 lone 6 100 - 6 - 4.2/761=1, 787/4.0=1 QG ARG 48 - HB3 HIS 51 lone 6 100 - 6 - 4.2/761=1, 787/4.0=1 HG LEU 45 - HB3 HIS 351 lone 3 99 - 3 - HG LEU 45 - HB3 HIS 51 lone 3 99 - 3 - QG ARG 46 - HB3 HIS 351 lone 1 71 - 1 - QG ARG 46 - HB3 HIS 51 lone 1 71 - 1 - ?HB3 LEU 73 - HB3 HIS 351 lone 0 45 - 1 - ?HB3 LEU 73 - HB3 HIS 51 lone 0 45 - 1 - Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 4 out of 28 assignments used, quality = 0.58: HB2 GLN 64 + HB2 HIS 351 OK 27 100 - 27 - 2042/1.8=7, 1.8/2048=5...(6) HB2 GLN 64 + HB2 HIS 51 OK 26 100 - 27 - 2042/1.8=7, 1.8/2048=5...(6) QG GLU 54 + HB2 HIS 51 OK 12 93 - 13 - 2.1/2049=4, 2042/1.8=3...(4) QG GLU 54 + HB2 HIS 351 OK 12 93 - 13 - 2.1/2049=4, 2042/1.8=3...(4) HG2 PRO 97 - HB2 HIS 351 poor 10 99 - 10 - 2.3/2049=3, 2042/1.8=3...(4) HG2 PRO 97 - HB2 HIS 51 poor 10 99 - 10 - 2.3/2049=3, 2042/1.8=3...(4) HB2 PRO 38 - HB2 HIS 351 lone 5 97 - 5 - 2042/1.8=1, 2.2/2049=1 HB2 PRO 38 - HB2 HIS 51 lone 5 97 - 5 - 2042/1.8=1, 2.2/2049=1 HG2 PRO 40 - HB2 HIS 351 lone 4 97 - 4 - 2042/1.8=1 HG2 PRO 40 - HB2 HIS 51 lone 4 97 - 4 - 2042/1.8=1 HB VAL 119 - HB2 HIS 351 lone 3 99 - 3 - HB VAL 119 - HB2 HIS 51 lone 3 99 - 3 - HG3 GLU 67 - HB2 HIS 51 lone 2 73 - 3 - HG3 GLU 67 - HB2 HIS 351 lone 2 73 - 3 - HB2 LEU 89 - HB2 HIS 351 lone 2 96 - 2 - HB2 LEU 89 - HB2 HIS 51 lone 2 96 - 2 - HG2 PRO 58 - HB2 HIS 351 lone 2 89 - 2 - HG2 PRO 58 - HB2 HIS 51 lone 2 89 - 2 - HG3 GLU 114 - HB2 HIS 351 lone 2 99 - 2 - HG3 GLU 114 - HB2 HIS 51 lone 2 99 - 2 - HG3 GLU 85 - HB2 HIS 351 lone 1 85 - 2 - HG3 GLU 85 - HB2 HIS 51 lone 1 85 - 2 - HG3 GLU 76 - HB2 HIS 351 lone 1 99 - 1 - HG3 GLU 76 - HB2 HIS 51 lone 1 99 - 1 - QB GLN 107 - HB2 HIS 51 lone 1 81 - 1 - QB GLN 107 - HB2 HIS 351 lone 1 81 - 1 - QG GLU 125 - HB2 HIS 351 lone 0 68 - 1 - QG GLU 125 - HB2 HIS 51 lone 0 68 - 1 - Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 4 out of 28 assignments used, quality = 0.76: QG GLU 53 + HB2 HIS 351 OK 35 83 - 42 - 2086=15, 2043/1.8=7...(7) QG GLU 53 + HB2 HIS 51 OK 34 83 - 41 - 2086=15, 2043/1.8=7...(7) HB3 GLN 64 + HB2 HIS 351 OK 25 99 - 26 - 1.8/2047=8, ~2042=6...(5) HB3 GLN 64 + HB2 HIS 51 OK 25 99 - 26 - 1.8/2047=8, ~2042=6...(5) HB2 GLU 60 - HB2 HIS 51 lone 4 99 - 4 - 1.8/2049=1 HB2 GLU 60 - HB2 HIS 351 lone 4 99 - 4 - 1.8/2049=1 QB GLU 67 - HB2 HIS 51 lone 4 97 - 4 - 2253/4.1=1 QB GLU 67 - HB2 HIS 351 lone 3 97 - 3 - QB GLN 71 - HB2 HIS 51 lone 3 99 - 3 - QB GLN 71 - HB2 HIS 351 lone 3 99 - 3 - HG3 PRO 40 - HB2 HIS 351 lone 3 78 - 3 - 1.8/2047=1 HG3 PRO 40 - HB2 HIS 51 lone 3 78 - 3 - 1.8/2047=1 HB2 LEU 68 - HB2 HIS 51 lone 3 57 - 5 - 3.0/2049=1, ~2044=1 HB2 LEU 68 - HB2 HIS 351 lone 3 57 - 5 - 3.0/2049=1, ~2044=1 QB GLU 85 - HB2 HIS 351 lone 2 97 - 2 - QB GLU 85 - HB2 HIS 51 lone 2 97 - 2 - QG GLU 90 - HB2 HIS 351 lone 1 99 - 1 - QG GLU 90 - HB2 HIS 51 lone 1 99 - 1 - QB GLU 114 - HB2 HIS 351 lone 1 85 - 2 - QB GLU 114 - HB2 HIS 51 lone 1 85 - 2 - HG3 MET 83 - HB2 HIS 351 lone 1 89 - 1 - HG3 MET 83 - HB2 HIS 51 lone 1 89 - 1 - HB2 LEU 118 - HB2 HIS 351 lone 1 96 - 1 - HB2 LEU 118 - HB2 HIS 51 lone 1 96 - 1 - QB GLN 59 - HB2 HIS 351 lone 0 76 - 1 - QB GLN 59 - HB2 HIS 51 lone 0 76 - 1 - HG2 PRO 109 - HB2 HIS 51 lone 0 65 - 1 - HG2 PRO 109 - HB2 HIS 351 lone 0 65 - 1 - Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 4 out of 26 assignments used, quality = 0.46: QB GLU 54 + HB2 HIS 51 OK 17 99 - 17 - 2044/1.8=5, 794/4.1=4...(4) QB GLU 54 + HB2 HIS 351 OK 16 99 - 16 - 2044/1.8=5, 794/4.6=4...(4) HB3 PRO 97 + HB2 HIS 51 OK 12 98 - 13 - 2044/1.8=4, 794/4.1=3...(4) HB3 PRO 97 + HB2 HIS 351 OK 12 98 - 13 - 2044/1.8=4, 2.3/2047=3...(4) QB GLN 82 - HB2 HIS 51 poor 8 65 - 13 - ~343=9, 2044/1.8=3 QB GLN 82 - HB2 HIS 351 poor 8 65 - 13 - ~343=8, 2044/1.8=3 HG LEU 68 - HB2 HIS 51 lone 6 93 - 7 - 2044/1.8=2, 794/4.1=1 HG LEU 68 - HB2 HIS 351 lone 6 93 - 6 - 2044/1.8=2, 794/4.6=1 QB GLU 99 - HB2 HIS 351 lone 5 83 - 6 - 2044/1.8=2, 2.5/2041=1 QB GLU 99 - HB2 HIS 51 lone 5 83 - 6 - 2044/1.8=2, 2.5/2041=1 QG PRO 38 - HB2 HIS 51 lone 5 83 - 5 - 2044/1.8=2, 2.2/2047=1, ~2042=1 QG PRO 38 - HB2 HIS 351 lone 5 83 - 5 - 2044/1.8=2, 2.2/2047=1, ~2042=1 HB3 GLU 60 - HB2 HIS 51 lone 4 81 - 5 - 2044/1.8=1, 1.8/2048=1 HB3 GLU 60 - HB2 HIS 351 lone 4 81 - 4 - 2044/1.8=1, 1.8/2048=1 HB2 GLU 113 - HB2 HIS 51 lone 2 98 - 2 - HB2 GLU 113 - HB2 HIS 351 lone 2 98 - 2 - HB2 GLU 81 - HB2 HIS 51 lone 2 96 - 2 - HB2 GLU 81 - HB2 HIS 351 lone 2 96 - 2 - HG LEU 93 - HB2 HIS 51 lone 1 60 - 2 - HG LEU 93 - HB2 HIS 351 lone 1 60 - 2 - HB2 ARG 103 - HB2 HIS 51 lone 1 57 - 2 - HB2 ARG 103 - HB2 HIS 351 lone 1 57 - 2 - HB2 GLU 41 - HB2 HIS 351 lone 1 68 - 1 - HB2 GLU 41 - HB2 HIS 51 lone 1 68 - 1 - HG3 GLN 101 - HB2 HIS 351 lone 1 65 - 1 - HG3 GLN 101 - HB2 HIS 51 lone 1 65 - 1 - Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 4 out of 30 assignments used, quality = 0.85: HG2 ARG 78 + HB2 HIS 351 OK 40 98 - 41 - ~2788=12, 2790/3.0=11...(7) HG2 ARG 78 + HB2 HIS 51 OK 39 98 - 40 - ~2788=12, 2790/3.0=11...(7) HB3 GLU 53 + HB2 HIS 351 OK 36 95 - 38 - 2.5/2086=18, 260/5.3=9...(6) HB3 GLU 53 + HB2 HIS 51 OK 36 95 - 38 - 2.5/2086=18, 260/5.3=9...(6) QB ARG 48 - HB2 HIS 351 lone 3 100 - 3 - QB ARG 48 - HB2 HIS 51 lone 3 100 - 3 - HB3 ARG 74 - HB2 HIS 351 lone 3 83 - 3 - 3.0/2041=1 HB3 ARG 74 - HB2 HIS 51 lone 3 83 - 3 - 3.0/2041=1 QE MET 83 - HB2 HIS 351 lone 2 100 - 2 - QE MET 83 - HB2 HIS 51 lone 2 100 - 2 - HB2 LEU 45 - HB2 HIS 351 lone 2 78 - 2 - HB2 LEU 45 - HB2 HIS 51 lone 2 78 - 2 - HB2 LEU 62 - HB2 HIS 351 lone 1 71 - 2 - HB2 LEU 62 - HB2 HIS 51 lone 1 71 - 2 - HB3 GLU 41 - HB2 HIS 351 lone 1 87 - 2 - HB3 GLU 41 - HB2 HIS 51 lone 1 87 - 2 - HB2 LEU 86 - HB2 HIS 51 lone 1 95 - 1 - HB2 LEU 86 - HB2 HIS 351 lone 1 95 - 1 - QB LEU 84 - HB2 HIS 351 lone 1 78 - 1 - QB LEU 84 - HB2 HIS 51 lone 1 78 - 1 - HB2 ARG 108 - HB2 HIS 51 lone 1 93 - 1 - HB2 ARG 108 - HB2 HIS 351 lone 1 93 - 1 - HB3 ARG 124 - HB2 HIS 51 lone 1 81 - 1 - HB3 ARG 124 - HB2 HIS 351 lone 1 81 - 1 - HG LEU 86 - HB2 HIS 51 lone 1 63 - 1 - HG LEU 86 - HB2 HIS 351 lone 1 63 - 1 - HG3 PRO 109 - HB2 HIS 51 lone 1 60 - 1 - HG3 PRO 109 - HB2 HIS 351 lone 1 60 - 1 - HG3 ARG 123 - HB2 HIS 51 lone 1 71 - 1 - HG3 ARG 123 - HB2 HIS 351 lone 1 71 - 1 - Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 4 out of 18 assignments used, quality = 0.92: QB ALA 95 + HB2 HIS 351 OK 63 99 - 63 - 1718/3.0=23, 8174/1.8=20...(10) QB ALA 95 + HB2 HIS 51 OK 62 99 - 63 - 1718/3.0=23, 8174/1.8=20...(10) QB ALA 43 + HB2 HIS 351 OK 24 100 - 24 - 1631/3.0=9, ~740=5...(6) QB ALA 43 + HB2 HIS 51 OK 24 100 - 24 - 1631/3.0=8, ~740=5...(6) HG2 LYS 80 - HB2 HIS 351 lone 7 90 - 8 - ~2045=2, 2046/1.8=1 HG2 LYS 80 - HB2 HIS 51 lone 7 90 - 8 - ~2045=2, 2046/1.8=1 QG ARG 66 - HB2 HIS 51 lone 5 92 - 6 - ~2045=2, 792/4.1=2 QG ARG 66 - HB2 HIS 351 lone 5 92 - 6 - ~2045=2, 792/4.6=1 QG ARG 48 - HB2 HIS 351 lone 5 96 - 5 - 787/4.0=1, 2046/1.8=1 QG ARG 48 - HB2 HIS 51 lone 5 96 - 5 - 787/4.0=1, 2046/1.8=1 HG LEU 45 - HB2 HIS 351 lone 3 98 - 3 - HG LEU 45 - HB2 HIS 51 lone 3 98 - 3 - QG ARG 74 - HB2 HIS 351 lone 3 83 - 4 - 3.4/2041=1 QG ARG 74 - HB2 HIS 51 lone 3 83 - 4 - 3.4/2041=1 HG12 ILE 100 - HB2 HIS 351 lone 1 60 - 1 - HG12 ILE 100 - HB2 HIS 51 lone 1 60 - 1 - ?HB3 LEU 73 - HB2 HIS 51 lone 1 47 - 1 - ?HB3 LEU 73 - HB2 HIS 351 lone 1 47 - 1 - Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 - 100 - 4.0=100 HD2 HIS 51 + HB3 HIS 351 OK 45 100 - 45 - 4.0/2037=11, 4.6/2039=11...(7) QD PHE 50 - HB3 HIS 351 OK 37 95 - 39 - 4.5/784=10, 75/4.0=9...(9) QD PHE 50 - HB3 HIS 51 OK 34 95 - 36 - 4.5/2055=13, 3.7/2038=6...(9) QE PHE 92 - HB3 HIS 351 lone 8 96 - 9 - 152/4.6=2, 160/8174=2...(4) QE PHE 92 - HB3 HIS 51 lone 8 96 - 8 - 152/4.1=2, 160/8174=2...(4) Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 2 out of 4 assignments used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 - 100 - 4.1=100 H TYR 52 + HB3 HIS 351 OK 58 100 - 58 - 790/1.8=16, 3.6/2039=13...(9) H GLN 71 - HB3 HIS 51 lone 3 97 - 3 - H GLN 71 - HB3 HIS 351 lone 3 97 - 3 - 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 95 99 - 96 - 4.0=93, 782/1.8=23...(10) H HIS 51 + HB3 HIS 351 OK 71 99 - 72 - 784=18, 782/1.8=18...(15) H THR 56 - HB3 HIS 351 lone 4 90 - 5 - 2057/1.8=1, 320/4.0=1 H THR 56 - HB3 HIS 51 lone 4 90 - 5 - 2057/1.8=1, 320/4.0=1 H ALA 63 - HB3 HIS 351 lone 4 100 - 4 - H ALA 63 - HB3 HIS 51 lone 4 100 - 4 - H GLU 90 - HB3 HIS 351 lone 2 92 - 2 - H GLU 90 - HB3 HIS 51 lone 2 92 - 2 - H ALA 117 - HB3 HIS 351 lone 0 63 - 1 - H ALA 117 - HB3 HIS 51 lone 0 63 - 1 - Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 1 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 - 100 - 4.0=100 HD2 HIS 51 - HB2 HIS 351 OK 45 100 - 45 - 4.0/2037=11, 4.6/87=11...(8) QD PHE 50 - HB2 HIS 351 OK 35 95 - 37 - 4.5/782=12, 75/4.0=9...(6) QD PHE 50 - HB2 HIS 51 OK 33 95 - 35 - 4.5/782=15, 3.7/2041=6...(6) QE PHE 92 - HB2 HIS 51 lone 7 96 - 7 - 152/4.1=2, 2052/1.8=1 QE PHE 92 - HB2 HIS 351 lone 6 96 - 7 - 152/4.6=2, 2052/1.8=1 Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 2 out of 10 assignments used, quality = 0.98: H HIS 51 + HB2 HIS 51 OK 94 99 - 95 - 4.0=91, 784/1.8=20...(9) H HIS 51 + HB2 HIS 351 OK 70 99 - 71 - 782=21, 784/1.8=16...(13) H THR 56 - HB2 HIS 351 lone 6 90 - 7 - 814/2086=1, 814/2086=1 H THR 56 - HB2 HIS 51 lone 6 90 - 7 - 814/2086=1, 814/2086=1 H ALA 63 - HB2 HIS 351 lone 4 100 - 4 - H ALA 63 - HB2 HIS 51 lone 4 100 - 4 - H GLU 90 - HB2 HIS 51 lone 2 92 - 2 - H GLU 90 - HB2 HIS 351 lone 2 92 - 2 - H ALA 117 - HB2 HIS 351 lone 0 63 - 1 - H ALA 117 - HB2 HIS 51 lone 0 63 - 1 - Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: H TYR 52 + HB2 HIS 51 OK 99 99 - 100 - 4.1=100 H TYR 52 + HB2 HIS 351 OK 62 99 - 63 - 790=18, 2054/1.8=13...(9) H GLN 71 - HB2 HIS 51 lone 2 99 - 2 - H GLN 71 - HB2 HIS 351 lone 2 99 - 2 - Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 2 out of 16 assignments used, quality = 0.94: QB ALA 95 + QB TYR 352 OK 83 100 - 83 - 8175/2.1=43, 8176/3.9=26...(13) QB ALA 95 + QB TYR 52 OK 66 100 - 66 - 1713=19, 1727/3.4=16...(15) QB ALA 43 - QB TYR 52 OK 11 100 - 11 - 792/3.4=2, 246/2.1=2, 1655/4.0=2 QB ALA 43 - QB TYR 352 OK 11 100 - 11 - 792/3.5=2, 246/2.1=2, 1655/4.0=2 QG ARG 66 - QB TYR 352 OK 11 76 - 15 - 2418/2.5=2, ~793=2...(6) QG ARG 66 - QB TYR 52 OK 11 76 - 15 - 2418/2.5=2, ~793=2...(6) QG ARG 48 - QB TYR 352 lone 4 100 - 4 - QG ARG 48 - QB TYR 52 lone 4 100 - 4 - HG2 LYS 80 - QB TYR 52 lone 3 99 - 3 - HG2 LYS 80 - QB TYR 352 lone 3 99 - 3 - HG LEU 45 - QB TYR 352 lone 2 100 - 2 - HG LEU 45 - QB TYR 52 lone 2 100 - 2 - QG ARG 74 - QB TYR 352 lone 1 63 - 2 - QG ARG 74 - QB TYR 52 lone 1 63 - 2 - ?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 = 0.97: QD2 LEU 96 + QB TYR 352 OK 88 100 - 88 - 8183/2.1=46, 8182/3.9=32...(21) QD2 LEU 96 + QB TYR 52 OK 72 100 - 72 - 252/2.1=20, 1749=17...(20) 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=20, ~3421=15...(16) HD2 PRO 97 + QB TYR 52 OK 74 99 - 74 - 3426/2.1=18, ~3421=14...(16) HD3 PRO 58 + QB TYR 352 OK 65 100 - 65 - 2161/2.1=19, 2160/3.9=13...(18) HD3 PRO 58 + QB TYR 52 OK 64 100 - 64 - 2161/2.1=19, 2160/3.9=13...(18) HA GLU 54 + QB TYR 52 OK 47 85 - 56 - 2184/2.1=17, 2183/3.9=15...(13) HA GLU 54 + QB TYR 352 OK 47 85 - 55 - 2184/2.1=17, 2183/3.9=15...(13) HA3 GLY 94 - QB TYR 352 OK 20 73 - 27 - 3.6/1114=14, 4.9/1713=12 HA3 GLY 94 - QB TYR 52 OK 17 73 - 23 - 4.9/1713=11, 3.6/1114=9 HA ARG 66 - QB TYR 52 OK 13 96 - 13 - ~793=2, ~2418=2...(4) HA ARG 66 - QB TYR 352 OK 13 96 - 13 - ~793=2, 3.4/2059=2...(4) HD3 PRO 112 - QB TYR 352 lone 6 99 - 6 - ~244=1 HD3 PRO 112 - QB TYR 52 lone 6 99 - 6 - ~244=1 HD3 PRO 98 - QB TYR 352 lone 5 76 - 7 - ~3432=1 HD3 PRO 98 - QB TYR 52 lone 5 76 - 7 - ~3432=1 HA GLU 113 - QB TYR 352 lone 5 93 - 5 - HA GLU 113 - QB TYR 52 lone 5 93 - 5 - HA VAL 104 - QB TYR 52 lone 4 92 - 5 - HA VAL 104 - QB TYR 352 lone 4 92 - 5 - HD2 PRO 126 - QB TYR 52 lone 3 97 - 3 - HD2 PRO 126 - QB TYR 352 lone 3 97 - 3 - HA ARG 48 - QB TYR 52 lone 3 78 - 4 - HA ARG 48 - QB TYR 352 lone 3 78 - 4 - HA LYS 80 - QB TYR 52 lone 2 78 - 3 - HA LYS 80 - QB TYR 352 lone 2 78 - 3 - HA2 GLY 110 - QB TYR 352 lone 2 99 - 2 - HA2 GLY 110 - QB TYR 52 lone 2 99 - 2 - HA GLU 81 - QB TYR 52 lone 1 81 - 2 - HA GLU 81 - QB TYR 352 lone 1 81 - 2 - QA GLY 128 - QB TYR 352 lone 1 68 - 1 - QA GLY 128 - QB TYR 52 lone 1 68 - 1 - Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 4 out of 48 assignments used, quality = 0.66: QB ALA 63 + HA GLN 64 OK 39 62 - 62 - 4.8=38, 911/2.9=14...(11) QB ALA 63 + HA GLN 364 OK 22 62 - 36 - 911/3.0=6, 934/3.6=6...(13) HB2 LEU 96 + HA TYR 352 OK 17 99 - 18 - ~2060=5, ~8179=4...(5) HB2 LEU 96 + HA TYR 52 OK 14 99 - 15 - ~2060=4, ~8179=3...(5) QB ALA 117 - HA GLU 114 lone 5 59 - 9 - 2.9/577=3, 1694/3.0=1, ~574=1 QB ALA 117 - HA GLU 414 lone 5 59 - 9 - 2.9/577=3, 1694/3.0=1, ~574=1 QB ALA 117 - HA TYR 352 lone 5 93 - 5 - 2.9/577=2, ~1289=1 QB ALA 117 - HA TYR 52 lone 5 93 - 5 - 2.9/577=2, ~1289=1 HB3 ARG 78 - HA TYR 352 lone 4 99 - 4 - HB2 LEU 96 - HA GLN 64 lone 4 67 - 6 - 926/5.1=1, 917/5.1=1 HB3 ARG 78 - HA TYR 52 lone 4 99 - 4 - HB2 LEU 96 - HA GLN 364 lone 4 67 - 6 - 926/5.9=1, 917/5.9=1 HB2 LEU 96 - HA GLU 114 lone 4 65 - 5 - QB ALA 117 - HA GLN 64 lone 3 61 - 5 - 2.9/577=1 QB ALA 117 - HA GLN 364 lone 3 61 - 5 - 2.9/577=1 HB2 LEU 96 - HA GLU 414 lone 3 65 - 5 - QB ALA 63 - HA TYR 352 lone 3 95 - 3 - QB ALA 63 - HA TYR 52 lone 3 95 - 3 - HB3 LEU 68 - HA GLN 64 lone 3 50 - 5 - ~2513=2 HB3 LEU 68 - HA GLN 364 lone 2 50 - 5 - ~2513=2 HB3 LEU 68 - HA TYR 52 lone 2 81 - 2 - QG ARG 108 - HA GLN 64 lone 2 67 - 2 - QG ARG 108 - HA GLN 364 lone 1 67 - 2 - HB3 LEU 68 - HA TYR 352 lone 1 81 - 2 - HG3 ARG 70 - HA GLN 64 lone 1 67 - 2 - HG3 ARG 70 - HA GLN 364 lone 1 67 - 2 - QB ALA 63 - HA GLU 114 lone 1 60 - 2 - QB ALA 63 - HA GLU 414 lone 1 60 - 2 - HB3 ARG 78 - HA GLN 64 lone 1 67 - 1 - HB3 ARG 78 - HA GLN 364 lone 1 67 - 1 - HB3 LEU 68 - HA GLU 114 lone 1 48 - 1 - HB3 LEU 68 - HA GLU 414 lone 1 48 - 1 - HG3 ARG 70 - HA GLU 114 lone 1 65 - 1 - HG3 ARG 70 - HA GLU 414 lone 1 65 - 1 - HG3 ARG 70 - HA TYR 352 lone 0 99 - 0 - HG3 ARG 70 - HA TYR 52 lone 0 99 - 0 - HB3 ARG 78 - HA GLU 114 lone 0 65 - 1 - HB3 ARG 78 - HA GLU 414 lone 0 65 - 1 - QG ARG 108 - HA TYR 352 lone 0 99 - 0 - QG ARG 108 - HA TYR 52 lone 0 99 - 0 - QG ARG 108 - HA GLU 114 lone 0 65 - 0 - QG ARG 108 - HA GLU 414 lone 0 65 - 0 - ?HB3 LEU 73 - HA GLN 64 lone 0 34 - 1 - ?HB3 LEU 73 - HA GLN 364 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 114 lone 0 33 - 0 - ?HB3 LEU 73 - HA GLU 414 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 80 98 - 82 - 242=16, 2.2/229=13...(26) 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 78 100 - 79 - 2.2/2063=20, 229=17...(20) Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 2 out of 2 assignments used, quality = 0.88: QE PHE 50 + QB TYR 52 OK 65 97 - 67 - 60/2.1=25, 262=18...(13) QE PHE 50 + QB TYR 352 OK 65 97 - 67 - 60/2.1=24, 262=18...(13) 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 69 100 - 69 - 791=16, 62/2.1=15...(18) H GLN 71 - QB TYR 352 lone 3 99 - 3 - H GLN 71 - QB TYR 52 lone 3 99 - 3 - Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 2 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 64 100 - 65 - 150/2.1=17, 800=15...(12) H GLU 54 - QB TYR 352 OK 44 93 - 47 - ~2184=10, 61/2.1=9...(13) H GLU 54 - QB TYR 52 OK 40 93 - 43 - ~2184=11, 61/2.1=10...(11) H ARG 44 - QB TYR 52 lone 4 68 - 5 - 3.6/2059=2 H ARG 44 - QB TYR 352 lone 4 68 - 5 - 3.6/2059=2 Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.97: QE TYR 52 + HA TYR 52 OK 85 100 - 85 - 5.7=60, 229/2.5=22...(11) QE TYR 52 + HA TYR 352 OK 78 100 - 78 - 2.2/2069=17, 229/2.5=16...(14) QE TYR 52 - HA GLU 114 OK 13 67 - 19 - 2190/4.0=3, 235/4.9=2...(5) QE TYR 52 - HA GLU 414 OK 11 67 - 17 - 2190/4.0=3, 230/4.0=2...(4) QE TYR 52 - HA GLN 64 poor 8 69 - 12 - 58/5.1=3, 2.2/2069=1, 48=1 QE TYR 52 - HA GLN 364 poor 8 69 - 11 - 58/5.9=3, 2.2/2069=1, 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 65 92 - 71 - 2063/2.5=14, 62/3.0=12...(17) QD TYR 52 - HA GLU 114 lone 6 58 - 10 - 2191/4.0=2, 2.2/2068=1, 41=1 QD TYR 52 - HA GLU 414 lone 5 58 - 9 - 2191/4.0=2, 2.2/2068=1, 41=1 QD TYR 52 - HA GLN 364 lone 4 59 - 7 - QD TYR 52 - HA GLN 64 lone 4 59 - 7 - Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.65 A): 9 out of 18 assignments used, quality = 0.90: QD PHE 50 + HA TYR 352 OK 41 97 - 42 - 2.2/2071=16, ~262=11...(6) QD PHE 50 + HA TYR 52 OK 41 97 - 42 - 2.2/2071=16, ~262=11...(6) QE PHE 92 + HA TYR 352 OK 20 93 - 21 - 109/5.7=10, 152/3.0=2...(5) QE PHE 92 + HA TYR 52 OK 19 93 - 20 - 109/5.7=10, 152/3.0=2...(5) QD PHE 50 + HA GLN 364 OK 18 64 - 27 - 275/3.0=6, 2.2/2071=5...(6) QD PHE 50 + HA GLN 64 OK 17 64 - 27 - 275/3.0=5, 2.2/2071=5...(6) HD2 HIS 51 + HA TYR 52 OK 13 100 - 13 - 152/3.0=7, 69=2...(4) HD2 HIS 51 + HA TYR 352 OK 13 100 - 13 - 152/3.0=7, 69=2...(4) QE PHE 92 + HA GLU 114 OK 11 59 - 19 - 1688/4.9=10 HD2 HIS 51 - HA GLN 364 lone 7 70 - 10 - 69=3, 4.0/2041=2, 4.0/2038=2 HD2 HIS 51 - HA GLN 64 lone 7 70 - 10 - 69=3, 4.0/2041=2, 4.0/2038=2 QE PHE 92 - HA GLU 414 lone 5 59 - 9 - QE PHE 92 - HA GLN 64 lone 4 61 - 7 - QE PHE 92 - HA GLN 364 lone 4 61 - 7 - QD PHE 50 - HA GLU 114 lone 2 63 - 4 - QD PHE 50 - HA GLU 414 lone 2 63 - 3 - HD2 HIS 51 - HA GLU 114 lone 1 68 - 2 - HD2 HIS 51 - HA GLU 414 lone 1 68 - 1 - Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 4 out of 6 assignments used, quality = 0.81: QE PHE 50 + HA TYR 352 OK 48 100 - 49 - 262/2.5=15, 60/3.7=14...(11) QE PHE 50 + HA TYR 52 OK 48 100 - 48 - 60/3.7=15, 262/2.5=15...(11) QE PHE 50 + HA GLN 364 OK 15 69 - 22 - 264/3.0=5, 265/3.0=3...(7) QE PHE 50 + HA GLN 64 OK 15 69 - 21 - 264/3.0=5, 265/3.0=3...(7) QE PHE 50 - HA GLU 114 lone 2 67 - 3 - QE PHE 50 - HA GLU 414 lone 2 67 - 3 - 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 57 100 - 58 - 2066/2.5=13, 788=11...(14) H GLN 71 - HA GLN 64 poor 7 68 - 11 - 271/3.6=2, 286/4.8=2...(4) H GLN 71 - HA GLN 364 poor 7 68 - 11 - 286/4.9=2, 271/4.1=2...(4) H TYR 52 - HA GLN 364 poor 7 69 - 10 - 4.1/2041=2, 4.1/2038=2, 788=1 H TYR 52 - HA GLN 64 poor 7 69 - 10 - 4.1/2041=2, 4.1/2038=2, 788=1 H TYR 52 - HA GLU 114 lone 3 67 - 5 - H TYR 52 - HA GLU 414 lone 3 67 - 5 - H GLN 71 - HA TYR 352 lone 2 99 - 2 - H GLN 71 - HA TYR 52 lone 2 99 - 2 - 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 = 0.91: H GLU 53 + HA TYR 52 OK 79 100 - 79 - 3.6=75, 150/3.7=8...(5) H GLU 53 + HA TYR 352 OK 37 100 - 37 - 799=10, 150/3.7=6...(9) H GLU 54 + HA TYR 52 OK 20 93 - 21 - 4.6/799=7, 61/3.7=4...(6) H GLU 54 + HA TYR 352 OK 18 93 - 19 - 61/3.7=4, 4.5/2084=3...(6) H GLU 53 - HA GLN 364 lone 3 70 - 5 - 799=1 H GLU 53 - HA GLN 64 lone 3 70 - 4 - 799=1 H GLU 53 - HA GLU 114 lone 2 68 - 2 - H GLU 53 - HA GLU 414 lone 2 68 - 2 - H ARG 44 - HA GLN 364 lone 1 41 - 3 - H ARG 44 - HA GLN 64 lone 1 41 - 3 - H GLU 54 - HA GLN 364 lone 1 61 - 2 - H GLU 54 - HA GLN 64 lone 1 61 - 2 - H ARG 44 - HA TYR 52 lone 1 68 - 1 - H ARG 44 - HA TYR 352 lone 1 68 - 1 - H GLU 54 - HA GLU 114 lone 1 59 - 1 - H GLU 54 - HA GLU 414 lone 1 59 - 1 - H ARG 44 - HA GLU 114 lone 0 39 - 0 - H ARG 44 - HA GLU 414 lone 0 39 - 0 - Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 4 out of 20 assignments used, quality = 0.91: QB ALA 116 + HA ALA 117 OK 72 96 - 76 - 5.0=58, 1294/2.9=23...(8) QB ALA 116 + HA ALA 417 OK 39 96 - 41 - 1294/3.0=11, 1624=8...(11) QG2 THR 56 + HA GLU 353 OK 29 65 - 45 - ~2101=6, ~2120=6...(17) QG2 THR 56 + HA GLU 53 OK 29 65 - 45 - ~2101=6, ~2120=6...(17) HB2 LEU 73 - HA ALA 417 lone 7 99 - 7 - 1294/3.0=2, ~1299=1 HB2 LEU 73 - HA ALA 117 lone 6 99 - 6 - 1294/2.9=2, ~1299=1 HB2 LEU 73 - HA GLU 353 lone 6 100 - 6 - HB2 LEU 73 - HA GLU 53 lone 6 100 - 6 - QB ALA 116 - HA GLU 353 lone 5 98 - 5 - 3.6/3902=1, 1624=1 QB ALA 116 - HA GLU 53 lone 5 98 - 5 - 3.6/3902=1, 1624=1 QG2 THR 56 - HA ALA 417 lone 3 62 - 4 - QG2 THR 56 - HA ALA 117 lone 2 62 - 4 - ?HB3 LEU 73 - HA ALA 417 lone 2 89 - 2 - ?HB3 LEU 73 - HA ALA 117 lone 2 89 - 2 - ?HB3 LEU 73 - HA GLU 353 lone 1 92 - 2 - ?HB3 LEU 73 - HA GLU 53 lone 1 92 - 2 - HG3 GLN 91 - HA GLU 353 lone 1 76 - 1 - HG3 GLN 91 - HA GLU 53 lone 1 76 - 1 - HG3 GLN 91 - HA ALA 117 lone 1 72 - 1 - HG3 GLN 91 - HA ALA 417 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 38 100 - 38 - 2080=9, 1.8/97=7...(15) HG2 ARG 78 - QG GLU 353 lone 3 71 - 4 - HG2 ARG 78 - QG GLU 53 lone 3 71 - 4 - HG LEU 86 - QG GLU 353 lone 3 96 - 3 - 2.1/3056=1 HG LEU 86 - QG GLU 53 lone 3 96 - 3 - 2.1/3056=1 QB ARG 48 - QG GLU 353 lone 2 97 - 2 - QB ARG 48 - QG GLU 53 lone 2 97 - 2 - HB2 LEU 86 - QG GLU 353 lone 2 60 - 3 - HB2 LEU 86 - QG GLU 53 lone 2 60 - 3 - HB3 GLU 41 - QG GLU 353 lone 1 100 - 1 - HB3 GLU 41 - QG GLU 53 lone 1 100 - 1 - QE MET 83 - QG GLU 353 lone 1 83 - 1 - QE MET 83 - QG GLU 53 lone 1 83 - 1 - HB ILE 100 - QG GLU 353 lone 1 81 - 1 - HB ILE 100 - QG GLU 53 lone 1 81 - 1 - HB3 ARG 74 - QG GLU 353 lone 0 100 - 0 - HB3 ARG 74 - 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 - HB3 ARG 124 - QG GLU 353 lone 0 100 - 0 - HB3 ARG 124 - QG GLU 53 lone 0 100 - 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 = 0.64: QB ALA 55 + QG GLU 53 OK 41 99 - 41 - 1710=12, 1709/2.5=8...(12) QB ALA 55 + QG GLU 353 OK 40 99 - 40 - 1710=11, 3.6/814=7...(12) QB ALA 42 - QG GLU 53 lone 3 100 - 3 - QB ALA 42 - QG GLU 353 lone 3 100 - 3 - QB ALA 102 - QG GLU 353 lone 2 99 - 2 - QB ALA 102 - QG GLU 53 lone 2 99 - 2 - HB3 LEU 118 - QG GLU 353 lone 2 65 - 2 - HB3 LEU 118 - QG GLU 53 lone 1 65 - 2 - ?HB3 LEU 73 - QG GLU 353 lone 0 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 = 0.86: QG2 THR 56 + QG GLU 353 OK 63 99 - 64 - 2081/2.5=12, 2082/2.5=11...(21) QG2 THR 56 + QG GLU 53 OK 62 99 - 63 - 2081/2.5=12, 2082/2.5=11...(20) ?HB3 LEU 73 - QG GLU 353 lone 5 89 - 6 - 2081/2.5=1, 2082/2.5=1 ?HB3 LEU 73 - QG GLU 53 lone 5 89 - 5 - 2081/2.5=1, 2082/2.5=1 HG3 GLN 91 - QG GLU 353 lone 4 96 - 4 - 1406/2086=1 HG3 GLN 91 - QG GLU 53 lone 4 96 - 4 - 1406/2086=1 HB3 LEU 62 - QG GLU 353 lone 4 76 - 5 - 4.6/2091=1 HB3 LEU 62 - QG GLU 53 lone 4 76 - 5 - 4.6/2091=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: QD2 LEU 86 - QG GLU 353 lone 5 63 - 8 - 2.1/3056=4 QD2 LEU 86 - QG GLU 53 lone 5 63 - 8 - 2.1/3056=4 HB3 LEU 96 - QG GLU 353 lone 5 100 - 5 - 4.7/2085=1 HB3 LEU 96 - QG GLU 53 lone 5 100 - 5 - 4.7/2085=1 QG2 ILE 100 - QG GLU 353 lone 3 87 - 3 - QG2 ILE 100 - QG GLU 53 lone 3 87 - 3 - QG1 VAL 77 - QG GLU 353 lone 3 92 - 3 - QG1 VAL 88 - QG GLU 353 lone 3 97 - 3 - QD1 LEU 93 - QG GLU 353 lone 3 89 - 3 - QG1 VAL 77 - QG GLU 53 lone 3 92 - 3 - QD1 LEU 93 - QG GLU 53 lone 3 89 - 3 - QG1 VAL 88 - QG GLU 53 lone 3 97 - 3 - QD2 LEU 118 - QG GLU 353 lone 2 100 - 2 - QD2 LEU 118 - QG GLU 53 lone 2 100 - 2 - QD1 LEU 118 - QG GLU 353 lone 2 93 - 2 - QD1 LEU 118 - QG GLU 53 lone 2 93 - 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): 1 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 43 100 - 44 - 2076=11, 97/1.8=7...(17) HG3 MET 83 - HG2 ARG 378 OK 16 76 - 21 - 2953/2.9=3, ~2946=2...(9) HG3 MET 83 - HG2 ARG 78 OK 16 76 - 21 - 2953/2.9=3, ~2946=2...(9) QG GLU 53 - HG2 ARG 378 lone 4 78 - 5 - QG GLU 53 - HG2 ARG 78 lone 4 78 - 5 - HB3 GLN 64 - HB3 GLU 53 lone 3 92 - 3 - HB3 GLN 64 - HB3 GLU 353 lone 3 92 - 3 - HB2 LEU 68 - HG2 ARG 78 lone 3 76 - 4 - HB2 LEU 68 - HG2 ARG 378 lone 2 76 - 3 - HB2 LEU 68 - HB3 GLU 53 lone 1 99 - 1 - HB2 LEU 68 - HB3 GLU 353 lone 1 99 - 1 - HB2 GLU 60 - HB3 GLU 353 lone 1 57 - 2 - HB2 GLU 60 - HB3 GLU 53 lone 1 57 - 2 - HG3 MET 83 - HB3 GLU 53 lone 1 99 - 1 - HG3 MET 83 - HB3 GLU 353 lone 1 99 - 1 - QB GLN 71 - HB3 GLU 53 lone 1 92 - 1 - QB GLN 71 - HB3 GLU 353 lone 1 92 - 1 - QG GLU 90 - HB3 GLU 353 lone 0 90 - 1 - QG GLU 90 - HB3 GLU 53 lone 0 90 - 1 - HB3 GLN 64 - HG2 ARG 78 lone 0 66 - 1 - HB3 GLN 64 - HG2 ARG 378 lone 0 66 - 1 - HB2 GLU 60 - HG2 ARG 378 lone 0 38 - 1 - HB2 GLU 60 - HG2 ARG 78 lone 0 38 - 1 - QB GLN 71 - HG2 ARG 378 lone 0 66 - 0 - QB GLN 71 - HG2 ARG 78 lone 0 66 - 0 - 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 = 0.83: QG2 THR 56 + HB3 GLU 353 OK 59 93 - 64 - 2078/2.5=15, 2082/1.8=15...(18) QG2 THR 56 + HB3 GLU 53 OK 59 93 - 64 - 2082/1.8=15, 2078/2.5=14...(18) ?HB3 LEU 73 - HB3 GLU 353 lone 5 88 - 5 - 2078/2.5=2, 2082/1.8=1 ?HB3 LEU 73 - HB3 GLU 53 lone 5 88 - 5 - 2078/2.5=1, 2082/1.8=1 HB3 LEU 62 - HB3 GLU 353 lone 4 89 - 4 - 4.6/2094=1, 2082/1.8=1 HB3 LEU 62 - HB3 GLU 53 lone 4 89 - 4 - 4.6/2094=1 HG3 GLN 91 - HB3 GLU 353 lone 3 87 - 4 - HG3 GLN 91 - HB3 GLU 53 lone 3 87 - 4 - HG3 GLN 91 - HG2 ARG 378 lone 2 62 - 2 - HG3 GLN 91 - HG2 ARG 78 lone 1 62 - 2 - HB3 LEU 62 - HG2 ARG 78 lone 1 63 - 2 - HB3 LEU 62 - HG2 ARG 378 lone 1 63 - 2 - QG2 THR 56 - HG2 ARG 378 lone 1 68 - 1 - 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 = 0.83: QG2 THR 56 + HB2 GLU 353 OK 59 93 - 64 - 2081/1.8=15, 2078/2.5=15...(17) QG2 THR 56 + HB2 GLU 53 OK 59 93 - 63 - 2081/1.8=15, 2078/2.5=15...(17) ?HB3 LEU 73 - HB2 GLU 353 lone 4 88 - 5 - 2078/2.5=2, 2081/1.8=1 ?HB3 LEU 73 - HB2 GLU 53 lone 4 88 - 5 - 2078/2.5=2, 2081/1.8=1 HB3 LEU 62 - HB2 GLU 353 lone 4 89 - 5 - 4.6/2096=1 HB3 LEU 62 - HB2 GLU 53 lone 4 89 - 4 - 4.6/2096=1 HG3 GLN 91 - HB2 GLU 353 lone 3 87 - 3 - 2078/2.5=1 HG3 GLN 91 - HB2 GLU 53 lone 3 87 - 3 - HB3 LEU 62 - QB ARG 370 lone 2 72 - 3 - QG2 THR 56 - QB ARG 370 lone 2 77 - 3 - QG2 THR 56 - QB ARG 70 lone 2 77 - 3 - HB3 LEU 62 - QB ARG 70 lone 2 72 - 3 - HG3 GLN 91 - QB ARG 370 lone 1 70 - 1 - HG3 GLN 91 - QB ARG 70 lone 1 70 - 1 - ?HB3 LEU 73 - QB ARG 370 lone 1 71 - 1 - ?HB3 LEU 73 - QB ARG 70 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 - 80 - 2580=9, 2589/2.5=7...(42) QG ARG 108 + QB ARG 70 OK 15 72 - 20 - 3630/3.2=2, 2571/3.2=2...(5) QG ARG 108 + QB ARG 370 OK 15 72 - 20 - 3630/3.3=2, 213/2.5=2...(5) HG3 ARG 70 - HB2 GLU 53 lone 7 89 - 7 - 2596/3.0=1 HG3 ARG 70 - HB2 GLU 353 lone 7 89 - 7 - HB2 LEU 96 - QB ARG 370 lone 6 87 - 7 - HB2 LEU 96 - QB ARG 70 lone 6 87 - 7 - QB ALA 63 - HB2 GLU 353 lone 5 100 - 5 - 2.9/2096=1 QB ALA 63 - HB2 GLU 53 lone 5 100 - 5 - 2.9/2096=1 QB ALA 117 - HB2 GLU 353 lone 5 76 - 6 - 2.1/94=1 QB ALA 117 - HB2 GLU 53 lone 5 76 - 6 - 2.1/94=1 HB3 ARG 78 - HB2 GLU 353 lone 4 89 - 4 - HB3 ARG 78 - HB2 GLU 53 lone 4 89 - 4 - QB ALA 117 - QB ARG 70 lone 2 60 - 4 - QB ALA 117 - QB ARG 370 lone 2 60 - 4 - QB ALA 63 - QB ARG 370 lone 2 86 - 3 - 286/4.0=1 QB ALA 63 - QB ARG 70 lone 2 86 - 3 - 286/4.0=1 HB3 ARG 78 - QB ARG 370 lone 2 72 - 3 - HB3 ARG 78 - QB ARG 70 lone 2 72 - 3 - HB2 LEU 96 - HB2 GLU 353 lone 2 100 - 2 - ~2079=1 HB2 LEU 96 - HB2 GLU 53 lone 2 100 - 2 - ~2079=1 HB3 LEU 122 - QB ARG 70 lone 1 58 - 2 - HB3 LEU 122 - QB ARG 370 lone 1 58 - 2 - QG ARG 108 - HB2 GLU 353 lone 1 89 - 1 - QG ARG 108 - HB2 GLU 53 lone 1 89 - 1 - HB3 LEU 122 - HB2 GLU 353 lone 0 73 - 0 - HB3 LEU 122 - HB2 GLU 53 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 353 lone 0 56 - 0 - ?HB3 LEU 73 - HB2 GLU 53 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 = 0.72: HA TYR 52 + QG GLU 353 OK 38 100 - 38 - 3.7/2088=12, 3.6/801=11...(7) HA TYR 52 + QG GLU 53 OK 37 100 - 37 - 3.6/801=14, 3.7/2088=12...(7) HD2 PRO 58 + QG GLU 353 OK 16 98 - 16 - 4.8/823=4, 799/4.2=3...(7) HD2 PRO 58 + QG GLU 53 OK 16 98 - 16 - 4.8/823=4, 799/4.4=3...(6) HA ALA 63 - QG GLU 353 lone 10 100 - 10 - 3.0/2091=2, 3.6/2092=1...(4) HA ALA 63 - QG GLU 53 lone 10 100 - 10 - 3.0/2091=2, 3.6/2092=1...(4) HA GLN 64 - QG GLU 353 lone 8 83 - 9 - 2.9/2092=2 HA GLN 64 - QG GLU 53 lone 8 83 - 9 - 2.9/2092=2 HA GLU 114 - QG GLU 353 lone 2 95 - 2 - HA GLU 114 - QG GLU 53 lone 2 95 - 2 - HA GLU 85 - QG GLU 353 lone 1 65 - 1 - HA GLU 85 - QG GLU 53 lone 1 65 - 1 - Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.18 A): 6 out of 28 assignments used, quality = 0.93: HA GLU 54 + QG GLU 53 OK 65 100 - 65 - 4.5/2077=16, 2.9/2093=13...(17) HA GLU 54 + QG GLU 353 OK 50 100 - 51 - 4.5/2077=15, 2.9/2093=6...(18) HD3 PRO 58 + QG GLU 353 OK 25 97 - 26 - 4.8/823=6, 1.8/2084=5...(7) HD3 PRO 58 + QG GLU 53 OK 24 97 - 25 - 4.8/823=6, 1.8/2084=5...(7) HD2 PRO 97 + QG GLU 353 OK 13 99 - 13 - 3426/2088=3, 3423/2087=3...(4) HD2 PRO 97 + QG GLU 53 OK 13 99 - 13 - 3426/2088=3, 3423/2087=3...(4) HD3 PRO 98 - QG GLU 353 lone 5 98 - 5 - HD3 PRO 98 - QG GLU 53 lone 5 98 - 5 - HA ARG 48 - QG GLU 353 lone 4 99 - 4 - HA ARG 48 - QG GLU 53 lone 4 99 - 4 - HD2 PRO 40 - QG GLU 353 lone 3 85 - 4 - HD2 PRO 40 - QG GLU 53 lone 3 85 - 4 - HD2 PRO 126 - QG GLU 353 lone 3 100 - 3 - HD2 PRO 126 - QG GLU 53 lone 3 100 - 3 - HA GLU 81 - QG GLU 353 lone 2 99 - 2 - HA GLU 81 - QG GLU 53 lone 2 99 - 2 - HA2 GLY 110 - QG GLU 353 lone 2 99 - 2 - HA2 GLY 110 - QG GLU 53 lone 2 99 - 2 - HD3 PRO 112 - QG GLU 353 lone 2 83 - 2 - HD3 PRO 112 - QG GLU 53 lone 2 83 - 2 - HA ARG 66 - QG GLU 353 lone 1 68 - 2 - HA ARG 66 - QG GLU 53 lone 1 68 - 2 - HA GLU 113 - QG GLU 353 lone 1 63 - 2 - HA GLU 113 - QG GLU 53 lone 1 63 - 2 - HA VAL 104 - QG GLU 353 lone 1 60 - 2 - HA VAL 104 - QG GLU 53 lone 1 60 - 2 - QA GLY 128 - QG GLU 353 lone 1 96 - 1 - QA GLY 128 - QG GLU 53 lone 1 96 - 1 - Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.03 A): 2 out of 4 assignments used, quality = 0.71: HB2 HIS 51 + QG GLU 353 OK 46 100 - 46 - 1.8/2043=11, 5.3/258=10...(8) HB2 HIS 51 + QG GLU 53 OK 46 100 - 46 - 1.8/2043=11, 5.3/258=10...(8) 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 = 0.76: QE TYR 52 + QG GLU 353 OK 51 99 - 52 - 2.2/2088=22, 59/4.2=9...(12) QE TYR 52 + QG GLU 53 OK 50 99 - 51 - 2.2/2088=22, 59/4.5=8...(12) Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 2 out of 2 assignments used, quality = 0.76: QD TYR 52 + QG GLU 353 OK 52 99 - 53 - 2.2/2087=15, 150/4.2=11...(16) QD TYR 52 + QG GLU 53 OK 50 99 - 51 - 2.2/2087=15, 150/4.4=15...(16) Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 4 out of 6 assignments used, quality = 0.71: HD2 HIS 51 + QG GLU 353 OK 33 100 - 33 - 4.0/2086=10, 4.2/258=9...(5) HD2 HIS 51 + QG GLU 53 OK 33 100 - 33 - 4.0/2086=10, 4.2/258=9...(5) QD PHE 50 + QG GLU 353 OK 20 93 - 22 - 2.2/2090=11, 276=4, 4.5/2091=3 QD PHE 50 + QG GLU 53 OK 20 93 - 21 - 2.2/2090=11, 276=3, 4.5/2091=3 QE PHE 92 - QG GLU 353 lone 5 97 - 5 - 109/2087=2 QE PHE 92 - QG GLU 53 lone 5 97 - 5 - 109/2087=2 Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.27 A): 0 out of 6 assignments used, low quality = 0.41: QE PHE 50 - QG GLU 353 OK 23 76 - 31 - 797/4.2=12, 2.2/2089=8...(6) QE PHE 50 - QG GLU 53 OK 23 76 - 30 - 797/4.4=11, 2.2/2089=8...(6) HE21 GLN 105 - QG GLU 353 lone 2 97 - 2 - HE21 GLN 105 - QG GLU 53 lone 2 97 - 2 - QD PHE 47 - QG GLU 353 lone 1 73 - 2 - QD PHE 47 - QG GLU 53 lone 1 73 - 2 - Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 6 out of 8 assignments used, quality = 0.94: H THR 56 + QG GLU 353 OK 56 95 - 60 - 814=17, 3.6/2077=13...(14) H THR 56 + QG GLU 53 OK 56 95 - 60 - 814=16, 3.6/2077=13...(13) H HIS 51 + QG GLU 353 OK 33 100 - 33 - 4.0/2086=9, 4.0/2043=5...(9) H HIS 51 + QG GLU 53 OK 32 100 - 33 - 4.0/2086=9, 4.0/2043=5...(9) H ALA 63 + QG GLU 353 OK 15 100 - 15 - 389/3.4=2, 3.0/2084=2...(5) H ALA 63 + QG GLU 53 OK 15 100 - 15 - 389/3.4=2, 3.0/2084=2...(5) H GLU 90 - QG GLU 353 lone 2 87 - 3 - H GLU 90 - QG GLU 53 lone 2 87 - 3 - Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 2 out of 6 assignments used, quality = 0.85: HE1 HIS 51 + QG GLU 353 OK 62 100 - 62 - 258=19, 260/2.5=14...(10) HE1 HIS 51 + QG GLU 53 OK 61 100 - 61 - 258=18, 260/2.5=14...(10) H GLN 64 - QG GLU 353 poor 10 68 - 14 - 3.6/2084=2, 2.9/2084=2 H GLN 64 - QG GLU 53 poor 10 68 - 14 - 3.6/2084=2, 2.9/2084=2 H LEU 93 - QG GLU 353 lone 4 81 - 4 - 4.8/2079=1 H LEU 93 - QG GLU 53 lone 4 81 - 4 - 4.8/2079=1 Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 3 out of 6 assignments used, quality = 0.94: H GLU 53 + QG GLU 53 OK 69 100 - 69 - 4.4=47, 803/2.5=14...(6) H GLU 54 + QG GLU 53 OK 60 97 - 62 - 4.5=44, 718/3.4=8...(7) H GLU 53 + QG GLU 353 OK 53 100 - 53 - 801=12, 803/2.5=8...(14) H GLU 54 - QG GLU 353 OK 28 97 - 29 - 4.6/801=5, 3.6/95=5...(8) H ARG 44 - QG GLU 53 lone 2 76 - 3 - H ARG 44 - QG GLU 353 lone 2 76 - 3 - Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 6 out of 20 assignments used, quality = 0.93: H THR 56 + HB3 GLU 53 OK 55 85 - 64 - 816=17, 814/2.5=13...(13) H THR 56 + HB3 GLU 353 OK 54 85 - 64 - 816=17, 814/2.5=13...(14) H HIS 51 + HG2 ARG 378 OK 27 73 - 37 - ~2788=11, ~2813=9...(6) H HIS 51 + HG2 ARG 78 OK 26 73 - 36 - ~2788=11, ~2813=9...(6) H HIS 51 + HB3 GLU 353 OK 22 97 - 23 - 2091/2.5=6, 4.0/2050=5...(6) H HIS 51 + HB3 GLU 53 OK 22 97 - 23 - 2091/2.5=6, 4.0/2050=5...(6) H ALA 63 - HB3 GLU 353 OK 16 99 - 16 - 389/3.0=3, 2091/2.5=3...(4) H ALA 63 - HB3 GLU 53 OK 16 99 - 16 - 389/3.0=3, 2091/2.5=3...(4) H ALA 117 - HB3 GLU 353 poor 9 71 - 12 - 2.9/1473=2, 578/3.0=1...(4) H ALA 117 - HB3 GLU 53 poor 9 71 - 12 - 2.9/1473=2, 578/3.0=1...(4) H ALA 117 - HG2 ARG 378 lone 3 48 - 6 - 1289/3.0=1 H ALA 117 - HG2 ARG 78 lone 3 48 - 6 - 1289/3.0=1 H GLU 90 - HB3 GLU 353 lone 2 96 - 3 - H GLU 90 - HB3 GLU 53 lone 2 96 - 3 - H ALA 63 - HG2 ARG 378 lone 2 76 - 3 - H ALA 63 - HG2 ARG 78 lone 2 76 - 3 - H GLU 90 - HG2 ARG 378 lone 1 71 - 2 - H GLU 90 - HG2 ARG 78 lone 1 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 - 3.8=83, 2097/1.8=14...(6) H GLU 54 + HB3 GLU 53 OK 59 89 - 67 - 4.7=47, 718/3.0=9...(8) H GLU 53 + HB3 GLU 353 OK 50 99 - 50 - 803=12, 801/2.5=10...(11) H GLU 54 - HB3 GLU 353 OK 26 89 - 29 - 3.6/1473=6, 4.5/2076=5...(9) H GLU 53 - HG2 ARG 378 lone 4 76 - 5 - 2834/1.8=2 H GLU 53 - HG2 ARG 78 lone 4 76 - 5 - 2834/1.8=1 H ARG 44 - HG2 ARG 378 lone 2 40 - 6 - 2834/1.8=2 H ARG 44 - HG2 ARG 78 lone 2 40 - 6 - 2834/1.8=2 H ARG 44 - HB3 GLU 53 lone 2 60 - 3 - H GLU 54 - HG2 ARG 378 lone 2 63 - 3 - H GLU 54 - HG2 ARG 78 lone 2 63 - 3 - H ARG 44 - HB3 GLU 353 lone 2 60 - 3 - Peak 2096 from c13no.peaks (7.72, 1.97, 30.22 ppm; 4.82 A): 6 out of 16 assignments used, quality = 0.93: H THR 56 + HB2 GLU 53 OK 62 99 - 62 - 816/1.8=16, 814/2.5=15...(13) H THR 56 + HB2 GLU 353 OK 61 99 - 62 - 816/1.8=16, 814/2.5=15...(13) H HIS 51 + HB2 GLU 353 OK 17 100 - 17 - 2091/2.5=6, ~2790=4...(4) H HIS 51 + HB2 GLU 53 OK 17 100 - 17 - 2091/2.5=6, ~2790=4...(4) H ALA 63 + HB2 GLU 353 OK 15 100 - 15 - 389/3.0=3, 2091/2.5=3...(4) H ALA 63 + HB2 GLU 53 OK 15 100 - 14 - 389/3.0=3, 2091/2.5=3...(4) H GLU 90 - QB ARG 370 lone 5 58 - 8 - 1142/3.3=4, 1145/2.5=2 H GLU 90 - QB ARG 70 lone 4 58 - 8 - 1142/3.2=3, 1145/2.5=1 H ALA 63 - QB ARG 370 lone 3 86 - 4 - H ALA 63 - QB ARG 70 lone 3 86 - 4 - H THR 56 - QB ARG 370 lone 3 85 - 3 - H THR 56 - QB ARG 70 lone 3 85 - 3 - H GLU 90 - HB2 GLU 353 lone 2 73 - 2 - H GLU 90 - HB2 GLU 53 lone 2 73 - 2 - H HIS 51 - QB ARG 70 lone 1 87 - 1 - H HIS 51 - QB ARG 370 lone 1 87 - 1 - Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.52 A): 3 out of 12 assignments used, quality = 0.96: H GLU 53 + HB2 GLU 53 OK 84 99 - 85 - 3.8=77, 803/1.8=17...(4) H GLU 54 + HB2 GLU 53 OK 53 89 - 60 - 4.7=43, 718/3.0=9...(6) H GLU 53 + HB2 GLU 353 OK 44 99 - 45 - 802=10, 801/2.5=9...(10) H GLU 54 - HB2 GLU 353 OK 22 89 - 25 - 3.6/94=5, 4.6/802=4...(7) H GLU 53 - QB ARG 70 lone 5 85 - 6 - 802=1, 3.0/94=1 H GLU 53 - QB ARG 370 lone 5 85 - 6 - 802=1, 3.0/94=1 H ARG 44 - QB ARG 370 lone 2 46 - 5 - 6.0/1819=3 H ARG 44 - QB ARG 70 lone 2 46 - 4 - 6.0/1819=3 H GLU 54 - QB ARG 370 lone 2 72 - 3 - H GLU 54 - QB ARG 70 lone 2 72 - 3 - H ARG 44 - HB2 GLU 53 lone 2 60 - 3 - H ARG 44 - HB2 GLU 353 lone 2 60 - 3 - Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 4 out of 8 assignments used, quality = 0.82: H GLN 71 + QB ARG 70 OK 46 53 - 87 - 4.0=84, 222/3.2=7...(8) H ARG 74 + QB ARG 370 OK 35 74 - 48 - 2610/2.5=13, 2604/2.5=9...(11) H ARG 74 + QB ARG 70 OK 35 74 - 47 - 2610/2.5=13, 2604/2.5=9...(11) H GLN 71 + QB ARG 370 OK 19 53 - 37 - 3.6/215=6, 221/2.5=5...(10) H ARG 74 - HB2 GLU 353 lone 2 90 - 2 - H ARG 74 - HB2 GLU 53 lone 2 90 - 2 - H GLN 71 - HB2 GLU 353 lone 1 68 - 2 - H GLN 71 - HB2 GLU 53 lone 1 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 79 89 - 89 - 3.6=85, 2093/3.4=6...(7) H GLU 53 + HA GLU 353 OK 45 99 - 46 - 801/3.4=7, 798=7...(17) H GLU 54 - HA GLU 353 OK 26 89 - 29 - 718=5, 4.5/95=4...(11) H GLU 53 - HA ALA 417 lone 7 97 - 7 - 798=1 H GLU 53 - HA ALA 117 lone 6 97 - 7 - 798=1 H GLU 54 - HA ALA 417 lone 4 85 - 5 - H GLU 54 - HA ALA 117 lone 4 85 - 5 - H ARG 44 - HA GLU 53 lone 3 60 - 5 - 3.0/3899=1, 4.6/3903=1 H ARG 44 - HA GLU 353 lone 3 60 - 5 - 3.0/3899=1, 4.6/3903=1 H ARG 44 - HA ALA 117 lone 2 57 - 4 - H ARG 44 - HA ALA 417 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 356 OK 72 97 - 75 - 2081/2.1=16, ~2082=11...(20) HB3 GLU 53 + HB THR 56 OK 72 97 - 75 - 2081/2.1=16, ~2082=11...(20) HB3 ARG 74 - HB THR 356 lone 4 100 - 4 - 4.0/312=1 HB3 ARG 74 - HB THR 56 lone 4 100 - 4 - HG3 PRO 112 - HB THR 56 lone 4 83 - 4 - ~1768=2 HG3 PRO 112 - HB THR 356 lone 4 83 - 4 - ~1768=1 HG LEU 84 - HB THR 56 lone 3 89 - 3 - 2.1/8317=2 HG LEU 84 - HB THR 356 lone 2 89 - 3 - 2.1/8317=2 QB ARG 48 - HB THR 356 lone 2 85 - 3 - QB ARG 48 - HB THR 56 lone 2 85 - 3 - HB ILE 100 - HB THR 356 lone 1 95 - 2 - HG LEU 87 - HB THR 356 lone 1 99 - 1 - HG LEU 87 - HB THR 56 lone 1 99 - 1 - HB ILE 100 - HB THR 56 lone 1 95 - 2 - HG2 ARG 123 - HB THR 56 lone 1 83 - 1 - HG2 ARG 123 - HB THR 356 lone 1 83 - 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 - HB3 ARG 124 - HB THR 356 lone 1 100 - 1 - HB3 ARG 124 - HB THR 56 lone 1 100 - 1 - HB3 GLU 41 - HB THR 356 lone 1 99 - 1 - HB3 GLU 41 - HB THR 56 lone 1 99 - 1 - Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 4 out of 30 assignments used, quality = 0.96: HB3 GLU 60 + HB THR 356 OK 63 98 - 64 - 2233/2.1=12, 3.0/2104=11...(19) HB3 GLU 60 + HB THR 56 OK 62 98 - 63 - 2233/2.1=12, 3.0/2104=11...(18) HB2 GLU 53 + HB THR 356 OK 49 78 - 63 - 1.8/2101=12, 2582/2.1=11...(17) HB2 GLU 53 + HB THR 56 OK 49 78 - 62 - 1.8/2101=12, 2582/2.1=11...(17) QB GLU 54 - HB THR 56 OK 18 78 - 23 - ~2111=4, ~1775=4...(10) QB GLU 54 - HB THR 356 OK 18 78 - 23 - ~1775=4, ~2111=4...(10) QG PRO 75 - HB THR 356 lone 5 98 - 5 - ~2679=1, 2.2/2690=1 QG PRO 75 - HB THR 56 lone 5 98 - 5 - ~2679=1 HB3 PRO 98 - HB THR 56 lone 5 99 - 5 - HB3 PRO 98 - HB THR 356 lone 5 99 - 5 - HB2 ARG 103 - HB THR 356 lone 5 100 - 5 - ~1768=1 HB2 ARG 103 - HB THR 56 lone 5 100 - 5 - ~1768=1 HB2 GLU 81 - HB THR 356 lone 4 87 - 4 - HB2 GLU 81 - HB THR 56 lone 3 87 - 4 - HG LEU 93 - HB THR 356 lone 3 100 - 3 - QB GLU 76 - HB THR 356 lone 3 100 - 3 - HG LEU 93 - HB THR 56 lone 3 100 - 3 - QB GLU 76 - HB THR 56 lone 3 100 - 3 - HB3 PRO 126 - HB THR 356 lone 2 93 - 3 - HB3 PRO 126 - HB THR 56 lone 2 93 - 3 - HB2 GLU 113 - HB THR 356 lone 2 81 - 3 - HB2 GLU 113 - HB THR 56 lone 2 81 - 3 - QB ARG 70 - HB THR 356 lone 2 89 - 3 - QB ARG 70 - HB THR 56 lone 2 89 - 3 - HB2 PRO 109 - HB THR 356 lone 2 100 - 2 - HB2 PRO 109 - HB THR 56 lone 2 100 - 2 - QB ARG 123 - HB THR 356 lone 2 78 - 2 - QB ARG 123 - HB THR 56 lone 2 78 - 2 - QB GLN 82 - HB THR 356 lone 1 100 - 1 - QB GLN 82 - HB THR 56 lone 1 100 - 1 - 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=15, 2.5/2101=10...(21) QG GLU 53 + HB THR 56 OK 66 100 - 66 - 2078/2.1=15, 2.5/2101=10...(21) HB2 GLU 60 + HB THR 356 OK 48 78 - 62 - 3.0/2104=11, 3.0/2105=9...(18) HB2 GLU 60 + HB THR 56 OK 48 78 - 61 - 3.0/2104=11, 3.0/2105=9...(18) HB3 GLN 64 - HB THR 356 OK 38 99 - 38 - 4.6/2118=5, 1.8/2330=5...(12) HB3 GLN 64 - HB THR 56 OK 38 99 - 38 - 4.6/2118=5, 1.8/2330=5...(12) QB GLU 67 - HB THR 56 lone 5 68 - 7 - 2.5/2105=2, ~1765=1 QB GLU 67 - HB THR 356 lone 5 68 - 7 - 2.5/2105=2, ~1765=1 QB GLN 71 - HB THR 56 lone 4 99 - 4 - QB GLN 71 - HB THR 356 lone 4 99 - 4 - HB2 LEU 68 - HB THR 56 lone 3 92 - 3 - HB2 LEU 68 - HB THR 356 lone 3 92 - 3 - QG GLU 90 - HB THR 356 lone 2 99 - 2 - QG GLU 90 - HB THR 56 lone 2 99 - 2 - HG3 MET 83 - HB THR 356 lone 2 100 - 2 - HG3 MET 83 - HB THR 56 lone 2 100 - 2 - HB2 LEU 118 - HB THR 356 lone 2 65 - 3 - HB2 LEU 118 - HB THR 56 lone 2 65 - 3 - 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): 2 out of 16 assignments used, quality = 0.85: HG2 GLU 60 + HB THR 356 OK 61 100 - 61 - 2231/2.1=14, ~2229=9...(19) HG2 GLU 60 + HB THR 56 OK 60 100 - 60 - 2231/2.1=13, ~2229=9...(18) HB2 PRO 58 - HB THR 56 lone 7 92 - 8 - 4.0/2120=2, ~1764=2 HB2 PRO 58 - HB THR 356 lone 7 92 - 7 - 4.0/2120=2, ~1764=1 HB2 PRO 98 - HB THR 56 lone 3 98 - 3 - HB2 PRO 98 - HB THR 356 lone 3 98 - 3 - HG2 GLU 81 - HB THR 56 lone 2 98 - 2 - HG2 GLU 81 - HB THR 356 lone 2 98 - 2 - HG2 GLU 76 - HB THR 356 lone 1 81 - 1 - HG2 GLU 76 - HB THR 56 lone 1 81 - 1 - HG2 GLU 85 - HB THR 356 lone 1 87 - 1 - HG2 GLU 85 - HB THR 56 lone 1 87 - 1 - HG2 GLU 114 - HB THR 356 lone 1 87 - 1 - HG2 GLU 114 - HB THR 56 lone 1 87 - 1 - QG GLN 105 - HB THR 356 lone 1 99 - 1 - QG GLN 105 - HB THR 56 lone 1 99 - 1 - Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 2 out of 16 assignments used, quality = 0.81: HG3 GLU 60 + HB THR 356 OK 57 95 - 61 - 1765/2.1=13, ~2231=10...(17) HG3 GLU 60 + HB THR 56 OK 56 95 - 60 - 1765/2.1=13, ~2231=10...(16) HG2 GLU 67 - HB THR 356 lone 10 99 - 10 - 1765/2.1=2, 824/4.5=1 HG2 GLU 67 - HB THR 56 lone 10 99 - 10 - 1765/2.1=2, 824/4.4=1 HB2 PRO 58 - HB THR 56 lone 7 68 - 10 - 1765/2.1=2, 4.0/2120=2, ~1764=2 HB2 PRO 58 - HB THR 356 lone 6 68 - 10 - 4.0/2120=2, 1765/2.1=2, ~1764=1 HG2 GLN 101 - HB THR 356 lone 4 99 - 4 - HG2 GLN 101 - HB THR 56 lone 4 99 - 4 - HG2 GLU 76 - HB THR 356 lone 2 83 - 3 - HG2 GLU 76 - HB THR 56 lone 2 83 - 3 - HG2 GLU 114 - HB THR 356 lone 1 76 - 2 - HG2 GLU 114 - HB THR 56 lone 1 76 - 2 - QG GLU 99 - HB THR 356 lone 1 60 - 2 - HG2 GLU 85 - HB THR 356 lone 1 76 - 2 - HG2 GLU 85 - HB THR 56 lone 1 76 - 2 - QG GLU 99 - HB THR 56 lone 1 60 - 2 - Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 2 out of 8 assignments used, quality = 0.98: QB ALA 55 + HA THR 56 OK 95 100 - 95 - 4.6=81, 817/3.0=23...(16) QB ALA 55 + HA THR 356 OK 68 100 - 68 - 817/3.0=13, 826/3.6=13...(18) QB ALA 102 - HA THR 356 lone 3 97 - 3 - QB ALA 102 - HA THR 56 lone 3 97 - 3 - QB ALA 42 - HA THR 356 lone 2 99 - 2 - QB ALA 42 - HA THR 56 lone 2 99 - 2 - ?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): 4 out of 20 assignments used, quality = 0.99: QG GLU 53 + HA THR 56 OK 79 100 - 79 - 2078/3.2=15, 814/3.0=13...(29) QG GLU 53 + HA THR 356 OK 77 100 - 78 - 2078/3.2=15, 814/3.0=13...(30) HB2 GLU 60 + HA THR 356 OK 48 78 - 62 - 3.0/2108=12, ~2233=8...(16) HB2 GLU 60 + HA THR 56 OK 48 78 - 61 - 3.0/2108=12, ~2233=8...(17) HB3 GLN 64 - HA THR 56 OK 33 99 - 34 - 3.6/392=6, 4.6/2122=5...(11) HB3 GLN 64 - HA THR 356 OK 32 99 - 33 - 3.6/392=6, 4.6/2122=4...(10) QB GLU 67 - HA THR 56 lone 5 68 - 8 - 2.5/2108=1, ~2105=1, 1710/4.6=1 QB GLN 71 - HA THR 56 lone 5 99 - 5 - 1710/4.6=2 QB GLU 67 - HA THR 356 lone 5 68 - 7 - 2.5/2108=1, ~2105=1 QB GLN 71 - HA THR 356 lone 4 99 - 4 - HB2 LEU 68 - HA THR 56 lone 3 92 - 3 - HB2 LEU 68 - HA THR 356 lone 3 92 - 3 - QG GLU 90 - HA THR 56 lone 2 99 - 2 - QG GLU 90 - HA THR 356 lone 2 99 - 2 - HG3 MET 83 - HA THR 56 lone 2 100 - 2 - HG3 MET 83 - HA THR 356 lone 2 100 - 2 - HB2 LEU 118 - HA THR 56 lone 2 65 - 3 - HB2 LEU 118 - HA THR 356 lone 2 65 - 3 - QB GLU 85 - HA THR 56 lone 1 71 - 2 - QB GLU 85 - HA THR 356 lone 1 71 - 2 - Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.02 A): 2 out of 12 assignments used, quality = 0.91: HG3 GLU 60 + HA THR 356 OK 71 100 - 71 - 2229/3.2=14, ~2104=11...(20) HG3 GLU 60 + HA THR 56 OK 70 100 - 70 - 2229/3.2=14, ~2104=11...(20) HG2 GLU 67 - HA THR 356 lone 6 71 - 9 - 824/3.6=2, 2105/3.0=2 HG2 GLU 67 - HA THR 56 lone 6 71 - 9 - 824/3.6=2, 2105/3.0=2 HG2 GLN 101 - HA THR 356 lone 3 71 - 4 - 824/3.6=1 HG2 GLN 101 - HA THR 56 lone 3 71 - 4 - 824/3.6=1 QG GLU 99 - HA THR 356 lone 2 97 - 2 - QG GLU 99 - HA THR 56 lone 2 97 - 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 56 lone 1 68 - 1 - HB VAL 88 - HA THR 356 lone 1 68 - 1 - Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 4 out of 32 assignments used, quality = 0.99: HB3 GLU 60 + HA THR 356 OK 70 95 - 74 - 3.0/2108=14, 2233/3.2=13...(20) HB2 GLU 53 + HA THR 56 OK 69 87 - 80 - 2582/3.2=14, ~2081=11...(24) HB2 GLU 53 + HA THR 356 OK 69 87 - 79 - 2582/3.2=14, ~2081=11...(24) HB3 GLU 60 + HA THR 56 OK 68 95 - 73 - 3.0/2108=14, 2233/3.2=13...(20) QB GLU 54 - HA THR 56 OK 32 68 - 46 - 2.5/2111=10, ~2186=9...(10) QB GLU 54 - HA THR 356 OK 31 68 - 45 - 2.5/2111=10, ~2186=8...(10) HB3 PRO 98 - HA THR 56 lone 9 100 - 9 - 3.0/2111=1, 815/3.0=1 HB3 PRO 98 - HA THR 356 lone 9 100 - 9 - 3.0/2111=1, 815/3.0=1 HB2 ARG 103 - HA THR 356 lone 8 100 - 8 - 3.0/2110=2, ~1768=2 HB2 ARG 103 - HA THR 56 lone 7 100 - 7 - 3.0/2110=2, ~1768=2 QG PRO 75 - HA THR 356 lone 6 100 - 6 - ~2679=2 QG PRO 75 - HA THR 56 lone 6 100 - 6 - ~2679=2 HB2 GLU 81 - HA THR 356 lone 5 78 - 6 - HB2 GLU 81 - HA THR 56 lone 5 78 - 6 - HB3 PRO 126 - HA THR 56 lone 4 97 - 5 - 822/3.6=1 HB3 PRO 126 - HA THR 356 lone 4 97 - 5 - 822/3.6=1 HG LEU 93 - HA THR 356 lone 4 100 - 4 - HG LEU 93 - HA THR 56 lone 4 100 - 4 - QB GLU 76 - HA THR 356 lone 4 100 - 4 - QB GLU 76 - HA THR 56 lone 4 100 - 4 - QB ARG 70 - HA THR 356 lone 3 95 - 3 - QB ARG 70 - HA THR 56 lone 3 95 - 3 - QB ARG 123 - HA THR 56 lone 3 87 - 3 - 2.5/2110=1 QB ARG 123 - HA THR 356 lone 3 87 - 3 - 2.5/2110=1 HB2 PRO 109 - HA THR 56 lone 3 100 - 3 - HB2 PRO 109 - HA THR 356 lone 2 100 - 2 - HB2 GLU 113 - HA THR 356 lone 2 71 - 3 - HB2 GLU 113 - HA THR 56 lone 2 71 - 3 - QB GLN 82 - HA THR 356 lone 2 99 - 2 - QB GLN 82 - HA THR 56 lone 2 99 - 2 - HB VAL 104 - HA THR 56 lone 1 68 - 2 - HB VAL 104 - HA THR 356 lone 1 68 - 1 - 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 7 100 - 7 - 1.8/111=1, 3209/3.2=1, ~818=1 HG2 GLN 91 - HA THR 56 lone 7 100 - 6 - 1.8/111=1, 3209/3.2=1, ~818=1 HB2 LEU 122 - HA THR 356 lone 6 98 - 6 - 4.0/2122=1 HB2 LEU 122 - HA THR 56 lone 6 98 - 6 - 4.0/2122=1 HG2 ARG 103 - HA THR 356 lone 4 99 - 4 - ~1768=1 HG2 ARG 103 - HA THR 56 lone 4 99 - 4 - ~1768=1 HG3 PRO 112 - HA THR 56 lone 4 89 - 4 - ~1768=2 HG3 PRO 112 - HA THR 356 lone 4 89 - 4 - ~1768=1 HG LEU 84 - HA THR 56 lone 2 83 - 2 - ~8317=1 HG LEU 84 - HA THR 356 lone 2 83 - 2 - ~8317=1 HG2 ARG 123 - HA THR 56 lone 2 89 - 2 - HG2 ARG 123 - HA THR 356 lone 2 89 - 2 - HB ILE 100 - HA THR 56 lone 1 73 - 1 - HB ILE 100 - HA THR 356 lone 1 73 - 1 - QB ARG 66 - HA THR 56 lone 1 78 - 1 - QB ARG 66 - HA THR 356 lone 1 78 - 1 - Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 4 out of 20 assignments used, quality = 0.88: HA GLU 54 + HA THR 56 OK 60 97 - 62 - 4.5/2106=15, 2186/3.0=13...(15) HA GLU 54 + HA THR 356 OK 57 97 - 59 - 2186/3.0=12, 2185/3.6=12...(16) HD3 PRO 58 + HA THR 56 OK 15 68 - 22 - 821/3.6=8, 1764/3.2=3...(5) HD3 PRO 58 + HA THR 356 OK 14 68 - 20 - 821/3.6=4, 4.8/2122=4...(5) HD3 PRO 98 - HA THR 56 lone 9 99 - 9 - 813/3.0=2, 2113/4.6=2 HD3 PRO 98 - HA THR 356 lone 8 99 - 8 - 813/3.0=2, 1764/3.2=1 HD2 PRO 97 - HA THR 56 poor 8 76 - 11 - 821/3.6=1, 1764/3.2=1...(4) HD2 PRO 97 - HA THR 356 poor 8 76 - 10 - 821/3.6=1, 1764/3.2=1, 813/3.0=1 HA GLU 81 - HA THR 56 lone 5 99 - 5 - HA GLU 81 - HA THR 356 lone 5 99 - 5 - HD2 PRO 40 - HA THR 56 lone 4 100 - 4 - HD2 PRO 126 - HA THR 56 lone 4 85 - 4 - 821/3.6=1 HA ARG 48 - HA THR 56 lone 4 99 - 4 - HD2 PRO 126 - HA THR 356 lone 4 85 - 4 - 821/3.6=1 HA ARG 48 - HA THR 356 lone 3 99 - 3 - HD2 PRO 40 - HA THR 356 lone 3 100 - 3 - HA2 GLY 110 - HA THR 56 lone 3 78 - 4 - HA2 GLY 110 - HA THR 356 lone 3 78 - 4 - QA GLY 128 - HA THR 56 lone 1 100 - 1 - QA GLY 128 - HA THR 356 lone 1 100 - 1 - Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 2 out of 18 assignments used, quality = 0.55: QB ALA 61 + QB ALA 55 OK 33 100 - 33 - 1601=13, 2.9/893=7...(7) QB ALA 61 + QB ALA 355 OK 33 100 - 33 - 1601=13, 2.9/893=7...(7) HB3 PRO 109 - QB ALA 55 lone 4 99 - 4 - HB3 PRO 109 - QB ALA 355 lone 4 99 - 4 - HB3 ARG 103 - QB ALA 355 lone 4 78 - 4 - HB3 ARG 103 - QB ALA 55 lone 4 78 - 4 - HB3 PRO 112 - QB ALA 55 lone 3 93 - 4 - HB3 PRO 112 - QB ALA 355 lone 3 93 - 4 - HB3 GLU 113 - QB ALA 355 lone 1 73 - 1 - HB3 GLU 113 - QB ALA 55 lone 1 73 - 1 - HB2 ARG 124 - QB ALA 355 lone 1 100 - 1 - HB2 ARG 124 - QB ALA 55 lone 1 100 - 1 - HG LEU 96 - QB ALA 55 lone 1 83 - 1 - HG LEU 96 - QB ALA 355 lone 1 83 - 1 - HB2 ARG 74 - QB ALA 355 lone 1 65 - 1 - HB2 ARG 74 - QB ALA 55 lone 1 65 - 1 - HB2 LYS 80 - QB ALA 55 lone 0 81 - 1 - HB2 LYS 80 - QB ALA 355 lone 0 81 - 1 - Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.63 A): 2 out of 22 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 - 100 - 4.5=100 HA GLU 54 + QB ALA 355 OK 53 100 - 54 - 3.6/811=11, 2186/3.7=10...(21) HD3 PRO 58 - QB ALA 55 OK 26 90 - 29 - 4.8/826=12, 2117/2.1=3...(11) HD3 PRO 58 - QB ALA 355 OK 24 90 - 27 - 4.8/826=11, 2117/2.1=3...(10) HD3 PRO 98 - QB ALA 55 OK 22 100 - 22 - ~602=8, 600/2.9=3...(6) HD3 PRO 98 - QB ALA 355 OK 22 100 - 22 - ~602=8, 600/2.9=3...(6) HD2 PRO 97 - QB ALA 55 OK 18 95 - 20 - 600/2.9=2, 2117/2.1=2...(10) HD2 PRO 97 - QB ALA 355 OK 18 95 - 19 - 600/2.9=2, 2117/2.1=2...(10) HD2 PRO 40 - QB ALA 55 OK 11 93 - 11 - 3.7/1510=2, 3.7/1504=2 HD2 PRO 40 - QB ALA 355 OK 10 93 - 11 - 3.7/1510=2, 3.7/1504=2 HA GLU 81 - QB ALA 55 lone 6 100 - 6 - HA GLU 81 - QB ALA 355 lone 6 100 - 6 - HD3 PRO 112 - QB ALA 55 lone 6 71 - 8 - 3.0/2112=1 HD3 PRO 112 - QB ALA 355 lone 6 71 - 8 - 3.0/2112=1 HA2 GLY 110 - QB ALA 55 lone 5 96 - 5 - 3.6/1263=1 HA2 GLY 110 - QB ALA 355 lone 5 96 - 5 - 3.6/1263=1 HD2 PRO 126 - QB ALA 55 lone 4 98 - 4 - HD2 PRO 126 - QB ALA 355 lone 3 98 - 4 - HA ARG 48 - QB ALA 55 lone 3 100 - 3 - HA ARG 48 - QB ALA 355 lone 3 100 - 2 - QA GLY 128 - QB ALA 55 lone 1 99 - 1 - QA GLY 128 - QB ALA 355 lone 1 99 - 1 - Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 2 out of 8 assignments used, quality = 0.72: QG2 THR 56 + HA ALA 55 OK 48 85 - 57 - 818/3.6=15, 812/3.0=11...(10) QG2 THR 56 + HA ALA 355 OK 46 85 - 54 - 812/3.0=11, 4.3/2124=9...(12) HB3 LEU 62 - HA ALA 355 lone 8 96 - 9 - 4.0/874=4, 812/3.0=1, 4.6/2125=1 HB3 LEU 62 - HA ALA 55 lone 8 96 - 8 - 4.0/874=4, 812/3.0=1, 4.6/2125=1 ?HB3 LEU 73 - HA ALA 355 lone 8 88 - 9 - 812/3.0=3, 818/3.6=2, 8153/2.1=2 ?HB3 LEU 73 - HA ALA 55 lone 7 88 - 8 - 812/3.0=2, 818/3.6=2, 8153/2.1=2 HG3 GLN 91 - HA ALA 355 lone 2 76 - 3 - HG3 GLN 91 - HA ALA 55 lone 2 76 - 3 - Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 6 out of 26 assignments used, quality = 0.77: QB GLU 54 + HA ALA 55 OK 36 100 - 36 - 808/3.0=15, ~809=8...(5) QB GLU 54 + HA ALA 355 OK 34 100 - 34 - 4.0/2126=10, 2.5/2117=7...(9) HB3 PRO 97 + HA ALA 355 OK 16 83 - 19 - ~602=8, 808/3.0=3...(7) HB3 PRO 97 + HA ALA 55 OK 16 83 - 19 - ~602=8, 808/3.0=3...(7) HB3 GLU 60 + HA ALA 355 OK 13 97 - 14 - 815/3.6=2, ~1710=2...(5) HB3 GLU 60 + HA ALA 55 OK 13 97 - 14 - ~1710=2, 815/3.6=2...(5) HB3 PRO 98 - HA ALA 355 lone 7 68 - 10 - 3.0/2117=2, ~3448=2...(5) HB3 PRO 98 - HA ALA 55 lone 7 68 - 10 - 3.0/2117=2, ~3448=2...(5) HB2 ARG 103 - HA ALA 355 lone 5 85 - 6 - 1.8/2116=2, ~2112=1 HB2 ARG 103 - HA ALA 55 lone 5 85 - 6 - 1.8/2116=2, ~2112=1 HB2 GLU 81 - HA ALA 355 lone 5 100 - 5 - 1.8/2116=1 HB2 GLU 81 - HA ALA 55 lone 5 100 - 5 - 1.8/2116=1 HG LEU 93 - HA ALA 355 lone 3 87 - 4 - ~8153=1, 3.0/2116=1 HG LEU 93 - HA ALA 55 lone 3 87 - 4 - ~8153=1, 3.0/2116=1 HB2 PRO 109 - HA ALA 355 lone 3 73 - 5 - ~2112=1 HB2 PRO 109 - HA ALA 55 lone 3 73 - 4 - ~2112=1 HB2 GLU 113 - HA ALA 355 lone 2 100 - 2 - HB2 GLU 113 - HA ALA 55 lone 2 100 - 2 - HG LEU 68 - HA ALA 355 lone 1 71 - 2 - HG LEU 68 - HA ALA 55 lone 1 71 - 2 - QG PRO 75 - HA ALA 355 lone 1 63 - 2 - QG PRO 75 - HA ALA 55 lone 1 63 - 2 - QB GLU 76 - HA ALA 355 lone 1 73 - 1 - QB GLU 76 - HA ALA 55 lone 1 73 - 1 - QB GLN 82 - HA ALA 355 lone 1 90 - 1 - QB GLN 82 - HA ALA 55 lone 1 90 - 1 - Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 28 assignments used, low quality = 0.33: QB ALA 61 - HA ALA 355 OK 18 60 - 30 - ~893=8, 1601/2.1=8...(5) QB ALA 61 - HA ALA 55 OK 18 60 - 30 - ~893=8, 1601/2.1=8...(5) HB2 LEU 65 - HA ALA 55 poor 9 73 - 12 - ~8153=9, 3.9/207=1 HB2 LEU 65 - HA ALA 355 poor 9 73 - 12 - ~8153=9, 3.9/207=1 HB3 ARG 103 - HA ALA 355 lone 6 99 - 6 - 1.8/2115=1, ~3558=1 HB3 ARG 103 - HA ALA 55 lone 6 99 - 6 - 1.8/2115=1, ~3558=1 HB3 PRO 112 - HA ALA 355 lone 5 93 - 5 - ~810=1 HB3 PRO 112 - HA ALA 55 lone 5 93 - 5 - ~810=1 HB2 LEU 93 - HA ALA 355 lone 5 99 - 5 - ~8153=2 HB2 LEU 93 - HA ALA 55 lone 5 99 - 5 - ~8153=2 HB3 GLU 81 - HA ALA 55 lone 4 89 - 5 - 1.8/2115=1 HB3 GLU 81 - HA ALA 355 lone 4 89 - 5 - 1.8/2115=1 HG LEU 122 - HA ALA 355 lone 4 96 - 4 - 4017/2.1=2 HG LEU 122 - HA ALA 55 lone 4 96 - 4 - 4017/2.1=2 HB2 ARG 74 - HA ALA 355 lone 2 100 - 2 - HB2 ARG 74 - HA ALA 55 lone 2 100 - 2 - HB3 GLU 113 - HA ALA 355 lone 2 100 - 2 - HB3 GLU 113 - HA ALA 55 lone 2 100 - 2 - HG LEU 118 - HA ALA 55 lone 2 96 - 2 - HG LEU 118 - HA ALA 355 lone 2 96 - 2 - QB ARG 46 - HA ALA 55 lone 2 100 - 2 - QB ARG 46 - HA ALA 355 lone 2 100 - 2 - HB3 GLU 125 - HA ALA 355 lone 1 95 - 1 - HB3 GLU 125 - HA ALA 55 lone 1 95 - 1 - HB2 ARG 124 - HA ALA 355 lone 1 71 - 1 - HB2 ARG 124 - HA ALA 55 lone 1 71 - 1 - HB3 GLN 101 - HA ALA 355 lone 1 63 - 1 - HB3 GLN 101 - HA ALA 55 lone 1 63 - 1 - Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 8 out of 22 assignments used, quality = 0.93: HA GLU 54 + HA ALA 355 OK 54 100 - 54 - 3.6/2126=12, 2186/3.6=11...(16) HA GLU 54 + HA ALA 55 OK 47 100 - 47 - 2186/3.6=11, ~808=9...(11) HD3 PRO 98 + HA ALA 355 OK 21 100 - 21 - ~602=8, 600/3.0=3...(6) HD3 PRO 98 + HA ALA 55 OK 20 100 - 20 - ~602=8, 600/3.0=3...(6) HD3 PRO 58 + HA ALA 55 OK 20 90 - 22 - 4.8/2124=10, 2113/2.1=3...(6) HD3 PRO 58 + HA ALA 355 OK 19 90 - 21 - 4.8/2124=10, 2113/2.1=3...(6) HD2 PRO 97 + HA ALA 355 OK 15 95 - 16 - 3.0/2115=3, 600/3.0=3...(6) HD2 PRO 97 + HA ALA 55 OK 15 95 - 16 - 3.0/2115=3, 600/3.0=2...(6) HA GLU 81 - HA ALA 355 lone 6 100 - 6 - 3.0/2116=1 HA GLU 81 - HA ALA 55 lone 6 100 - 6 - 3.0/2116=1 HD2 PRO 40 - HA ALA 355 lone 4 93 - 5 - 2113/2.1=1 HD2 PRO 40 - HA ALA 55 lone 4 93 - 5 - 2113/2.1=1 HA2 GLY 110 - HA ALA 355 lone 4 96 - 4 - HA2 GLY 110 - HA ALA 55 lone 4 96 - 4 - 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 HD2 PRO 126 - HA ALA 355 lone 3 98 - 3 - HD2 PRO 126 - HA ALA 55 lone 3 98 - 3 - HA ARG 48 - HA ALA 355 lone 2 100 - 2 - HA ARG 48 - HA ALA 55 lone 2 100 - 2 - QA GLY 128 - HA ALA 355 lone 1 99 - 1 - QA GLY 128 - HA ALA 55 lone 1 99 - 1 - Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 4 out of 12 assignments used, quality = 0.93: HE21 GLN 64 + HB THR 356 OK 55 99 - 56 - 919/2.1=11, ~1770=11...(15) HE21 GLN 64 + HB THR 56 OK 55 99 - 56 - 919/2.1=11, ~1770=11...(14) H GLY 57 + HB THR 56 OK 55 63 - 88 - 4.4=80, 3.6/110=17...(4) H GLY 57 + HB THR 356 OK 19 63 - 31 - 3.6/110=7, 4.3/114=7...(6) H LEU 122 - HB THR 356 lone 7 100 - 7 - H LEU 122 - HB THR 56 lone 6 100 - 6 - HE21 GLN 59 - HB THR 356 lone 4 68 - 6 - ~868=2, ~856=1 HE21 GLN 59 - HB THR 56 lone 4 68 - 6 - ~868=2, ~856=1 H PHE 47 - HB THR 356 lone 2 99 - 2 - H PHE 47 - HB THR 56 lone 2 99 - 2 - HE21 GLN 101 - HB THR 56 lone 1 76 - 2 - HE21 GLN 101 - HB THR 356 lone 1 76 - 2 - Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 4 out of 10 assignments used, quality = 0.91: H THR 56 + HB THR 56 OK 79 87 - 91 - 4.1=80, 3.0/110=18...(8) H THR 56 + HB THR 356 OK 38 87 - 44 - 818/2.1=8, 3.0/110=8...(10) H ALA 63 + HB THR 356 OK 16 99 - 16 - 4.6/874=4, 1773/2.1=3...(4) H ALA 63 + HB THR 56 OK 16 99 - 16 - 4.6/874=3, 1773/2.1=3...(4) H HIS 51 - HB THR 56 lone 5 98 - 5 - 1773/2.1=1 H HIS 51 - HB THR 356 lone 5 98 - 5 - 1773/2.1=1 H ALA 117 - HB THR 356 lone 3 68 - 4 - 1773/2.1=1 H ALA 117 - HB THR 56 lone 3 68 - 4 - 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): 2 out of 8 assignments used, quality = 0.58: H GLU 53 + HB THR 356 OK 35 83 - 43 - 3.8/2101=12, 4.4/2103=6...(11) H GLU 53 + HB THR 56 OK 35 83 - 43 - 3.8/2101=12, 4.4/2103=6...(11) H GLN 59 - HB THR 356 poor 9 78 - 11 - 163/4.5=3, ~2197=2...(4) H GLN 59 - HB THR 56 poor 8 78 - 11 - ~2197=2, 163/4.4=2, 4.0/2104=1 H GLN 101 - HB THR 356 lone 1 60 - 2 - H GLN 101 - HB THR 56 lone 1 60 - 2 - H GLY 127 - HB THR 356 lone 1 78 - 1 - H GLY 127 - HB THR 56 lone 1 78 - 1 - Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 4 out of 14 assignments used, quality = 0.93: H GLY 57 + HA THR 56 OK 81 81 - 100 - 3.6=100 HE21 GLN 64 + HA THR 56 OK 31 92 - 34 - 919/3.2=7, ~1770=6...(9) HE21 GLN 64 + HA THR 356 OK 30 92 - 33 - 919/3.2=7, ~1770=6...(8) H GLY 57 + HA THR 356 OK 23 81 - 28 - 4.3/111=6, 827/3.2=5...(7) H LEU 122 - HA THR 356 lone 5 99 - 5 - 4.0/2110=2 H LEU 122 - HA THR 56 lone 5 99 - 5 - 4.0/2110=2 HE21 GLN 59 - HA THR 356 lone 4 85 - 5 - 1.7/868=3 HE21 GLN 59 - HA THR 56 lone 4 85 - 5 - 1.7/868=2 HE21 GLN 101 - HA THR 56 lone 1 90 - 1 - HE21 GLN 101 - HA THR 356 lone 1 90 - 1 - H PHE 47 - HA THR 356 lone 1 95 - 1 - H PHE 47 - HA THR 56 lone 1 95 - 1 - H ALA 95 - HA THR 56 lone 0 76 - 1 - H ALA 95 - HA THR 356 lone 0 76 - 0 - 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 48 100 - 48 - 3.6/2106=8, 818/3.2=8...(13) H ALA 63 - HA THR 56 OK 15 99 - 15 - 389=4, 4.7/392=3...(4) H ALA 63 - HA THR 356 OK 14 99 - 15 - 389=4, 4.7/392=3...(4) H HIS 51 - HA THR 56 lone 7 100 - 7 - H HIS 51 - HA THR 356 lone 6 100 - 6 - H GLU 90 - HA THR 56 lone 1 65 - 2 - H GLU 90 - HA THR 356 lone 1 65 - 2 - Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 4.82 A): 2 out of 10 assignments used, quality = 0.61: H GLY 57 + HA ALA 55 OK 38 81 - 48 - 8151/2.1=19, 4.3/2114=11...(8) H GLY 57 + HA ALA 355 OK 36 81 - 45 - 8151/2.1=17, 4.3/2114=10...(8) H ALA 95 - HA ALA 355 lone 1 85 - 2 - H ALA 95 - HA ALA 55 lone 1 85 - 2 - HE21 GLN 59 - HA ALA 55 lone 1 76 - 1 - HE21 GLN 101 - HA ALA 355 lone 1 68 - 2 - HE21 GLN 59 - HA ALA 355 lone 1 76 - 1 - HE21 GLN 101 - HA ALA 55 lone 1 68 - 2 - H LEU 87 - HA ALA 355 lone 0 68 - 1 - H LEU 87 - HA ALA 55 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 57 100 - 58 - 817/2.1=14, 154/3.0=12...(12) H ALA 63 - HA ALA 55 poor 9 92 - 10 - 4.6/874=3, 1707/2.1=2...(5) H ALA 63 - HA ALA 355 poor 9 92 - 10 - 4.6/874=3, 4.7/392=2...(5) H HIS 51 - HA ALA 355 lone 8 96 - 8 - 153/3.0=2, 1707/2.1=2, ~602=2 H HIS 51 - HA ALA 55 lone 8 96 - 8 - 153/3.0=2, 1707/2.1=2, ~602=2 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 52 99 - 52 - 811/2.1=12, 154/3.6=10...(13) H ASP 120 - HA ALA 355 lone 2 90 - 2 - H ASP 120 - HA ALA 55 lone 2 90 - 2 - H ARG 44 - HA ALA 355 lone 1 85 - 1 - H ARG 44 - HA ALA 55 lone 1 85 - 1 - Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 1 out of 10 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 - 100 - 3.0=100 H GLY 57 - HA3 GLY 357 OK 40 100 - 40 - 158=8, 3.0/950=7...(11) HE21 GLN 59 - HA3 GLY 357 OK 23 100 - 23 - 846/3.7=6, 845/1.8=5...(6) HE21 GLN 59 - HA3 GLY 57 OK 20 100 - 20 - 846/3.7=5, 845/1.8=4...(6) H ALA 95 - HA3 GLY 57 lone 3 100 - 3 - H ALA 95 - HA3 GLY 357 lone 2 100 - 2 - HE21 GLN 101 - HA3 GLY 357 lone 2 100 - 2 - HE21 GLN 101 - HA3 GLY 57 lone 2 100 - 2 - H LEU 122 - HA3 GLY 357 lone 1 60 - 1 - H LEU 122 - HA3 GLY 57 lone 1 60 - 1 - Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 1 out of 14 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 - 100 - 3.0=100 H GLY 57 - HA2 GLY 357 OK 34 99 - 35 - 158/1.8=8, 3.0/950=7...(10) HE21 GLN 59 - HA2 GLY 357 OK 23 100 - 23 - 846/3.7=5, 845=5, ~399=4...(7) HE21 GLN 59 - HA2 GLY 57 OK 21 100 - 21 - 846/3.7=5, 845=4, ~399=4...(6) H ALA 95 - HA2 GLY 57 lone 3 98 - 3 - H ALA 95 - HA2 GLY 357 lone 2 98 - 2 - HE21 GLN 101 - HA2 GLY 357 lone 2 100 - 2 - HE21 GLN 101 - HA2 GLY 57 lone 2 100 - 2 - H PHE 47 - HA2 GLY 357 lone 1 65 - 2 - H PHE 47 - HA2 GLY 57 lone 1 65 - 2 - H LEU 122 - HA2 GLY 357 lone 1 78 - 1 - H LEU 122 - HA2 GLY 57 lone 1 78 - 1 - HE21 GLN 64 - HA2 GLY 357 lone 1 60 - 2 - HE21 GLN 64 - HA2 GLY 57 lone 1 60 - 2 - Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 6 out of 8 assignments used, quality = 0.78: H GLU 54 + HA2 GLY 57 OK 25 73 - 34 - ~2185=9, 2130/1.8=8...(8) H GLU 53 + HA2 GLY 357 OK 25 95 - 26 - 2130/1.8=8, 159/3.0=6...(7) H GLU 54 + HA2 GLY 357 OK 25 73 - 34 - ~2185=9, 2130/1.8=8...(8) H GLU 53 + HA2 GLY 57 OK 24 95 - 26 - 2130/1.8=7, 159/3.0=6...(7) H GLN 59 + HA2 GLY 357 OK 22 60 - 36 - 170/1.8=11, 832/3.7=8...(8) H GLN 59 + HA2 GLY 57 OK 12 60 - 20 - 170/1.8=6, 832/3.7=3...(6) H GLY 127 - HA2 GLY 357 lone 2 60 - 3 - 3.6/950=1 H GLY 127 - HA2 GLY 57 lone 2 60 - 3 - 3.6/950=1 Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 6 out of 8 assignments used, quality = 0.70: H GLU 54 + HA3 GLY 57 OK 20 73 - 28 - ~2185=7, 159/3.0=7...(7) H GLU 54 + HA3 GLY 357 OK 20 73 - 28 - ~2185=7, 159/3.0=7...(7) H GLN 59 + HA3 GLY 357 OK 19 60 - 32 - 170=11, 832/3.7=7...(7) H GLU 53 + HA3 GLY 357 OK 19 95 - 20 - 2129/1.8=6, 159/3.0=5...(5) H GLU 53 + HA3 GLY 57 OK 18 95 - 19 - 2129/1.8=6, 159/3.0=5...(5) H GLN 59 + HA3 GLY 57 OK 11 60 - 18 - 170=6, 2129/1.8=3...(6) H GLY 127 - HA3 GLY 357 lone 2 60 - 3 - H GLY 127 - HA3 GLY 57 lone 2 60 - 3 - Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 4 out of 10 assignments used, quality = 0.93: QG2 VAL 119 + HB2 PRO 358 OK 56 99 - 57 - 2.1/2133=10, 2140/1.8=9...(21) QG2 VAL 119 + HB2 PRO 58 OK 56 99 - 57 - 2.1/2133=10, 2140/1.8=9...(21) QD2 LEU 68 + HB2 PRO 358 OK 42 99 - 42 - 2.1/8263=17, 8258/1.8=7...(11) QD2 LEU 68 + HB2 PRO 58 OK 42 99 - 42 - 2.1/8263=17, 8258/1.8=7...(11) ?HB3 LEU 73 - HB2 PRO 358 OK 13 100 - 13 - 8258/1.8=4, 841/4.0=3...(4) ?HB3 LEU 73 - HB2 PRO 58 OK 13 100 - 13 - 8258/1.8=3, 841/4.0=2...(4) HG LEU 65 - HB2 PRO 358 lone 8 100 - 8 - 2140/1.8=1, 841/4.0=1 HG LEU 65 - HB2 PRO 58 lone 8 100 - 8 - 2140/1.8=1, 841/4.0=1 QD2 LEU 87 - HB2 PRO 358 lone 6 71 - 8 - 8225=2, ~8256=1, 2140/1.8=1 QD2 LEU 87 - HB2 PRO 58 lone 6 71 - 8 - 8225=2, ~8256=1, 2140/1.8=1 Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 4 out of 6 assignments used, quality = 0.94: QB ALA 116 + HB2 PRO 358 OK 70 100 - 70 - 8257/1.8=16, 1625/2.3=14...(27) QB ALA 116 + HB2 PRO 58 OK 69 100 - 69 - 8257/1.8=15, 1625/2.3=14...(27) HB2 LEU 73 + HB2 PRO 358 OK 21 98 - 21 - 2138/1.8=4, 840/4.0=3...(6) HB2 LEU 73 + HB2 PRO 58 OK 21 98 - 21 - 2138/1.8=4, 840/4.0=3...(5) ?HB3 LEU 73 - HB2 PRO 358 lone 5 92 - 5 - 840/4.0=2, 8257/1.8=1 ?HB3 LEU 73 - HB2 PRO 58 lone 5 92 - 5 - 840/4.0=2, 8257/1.8=1 Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 4 out of 6 assignments used, quality = 0.93: QG1 VAL 119 + HB2 PRO 358 OK 65 100 - 65 - 2139/1.8=13, 2.1/2131=10...(24) QG1 VAL 119 + HB2 PRO 58 OK 65 100 - 65 - 2139/1.8=13, 2.1/2131=10...(24) QG2 VAL 88 + HB2 PRO 358 OK 23 85 - 27 - 2139/1.8=6, ~8256=5...(8) QG2 VAL 88 + HB2 PRO 58 OK 23 85 - 27 - 2139/1.8=6, ~8256=5...(8) ?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=13, 3.6/119=11...(45) HD3 PRO 98 - HB2 PRO 358 OK 39 85 - 46 - 3.6/2137=9, 1.8/8259=5...(20) HD3 PRO 98 - HB2 PRO 58 OK 39 85 - 46 - 3.6/2137=9, 1.8/8259=5...(19) HD2 PRO 97 - HB2 PRO 358 OK 38 100 - 38 - 2141/1.8=3, ~3379=2...(24) HD2 PRO 97 - HB2 PRO 58 OK 38 100 - 38 - 2141/1.8=3, ~3379=2...(24) HA GLU 54 - HB2 PRO 358 OK 31 92 - 34 - ~2167=5, 101/2.3=4...(15) HA GLU 54 - HB2 PRO 58 OK 31 92 - 34 - ~2167=5, 101/2.3=4...(15) HD2 PRO 126 - HB2 PRO 358 OK 23 99 - 23 - 4083/2.3=3, 3.8/119=3...(8) HD2 PRO 126 - HB2 PRO 58 OK 22 99 - 22 - 4083/2.3=3, 3.8/119=3...(8) HD3 PRO 112 - HB2 PRO 358 OK 22 97 - 23 - 1.8/2137=4, 3759/1.8=3...(7) HD3 PRO 112 - HB2 PRO 58 OK 22 97 - 23 - 1.8/2137=4, 3759/1.8=3...(7) HA GLU 113 - HB2 PRO 358 OK 13 87 - 15 - 3.6/1276=3, 4.8/504=2...(4) HA GLU 113 - HB2 PRO 58 OK 13 87 - 15 - 3.6/1276=3, 4.8/504=2...(4) HA ARG 66 - HB2 PRO 58 OK 10 90 - 11 - 3.6/950=1, 4.7/138=1...(4) HA ARG 66 - HB2 PRO 358 OK 10 90 - 11 - 3.6/950=1, 4.7/138=1, ~2418=1 HA VAL 104 - HB2 PRO 58 poor 10 85 - 11 - 2.3/3596=1, 3.6/1215=1 HA VAL 104 - HB2 PRO 358 poor 10 85 - 11 - 3.6/1215=1, 2.3/3596=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, 2.3/122=1 HA2 GLY 110 - HB2 PRO 358 lone 8 100 - 8 - 3.6/1259=1, 3.0/1252=1 HA2 GLY 110 - HB2 PRO 58 lone 7 100 - 7 - 3.6/1259=1, 3.0/1252=1 HA ARG 48 - HB2 PRO 358 lone 6 87 - 7 - 2001/4.0=3 HA ARG 48 - HB2 PRO 58 lone 5 87 - 6 - 2001/4.0=3 HA GLU 81 - HB2 PRO 358 lone 5 89 - 5 - HA GLU 81 - HB2 PRO 58 lone 5 89 - 5 - HA3 GLY 94 - HB2 PRO 58 lone 2 63 - 3 - HA3 GLY 94 - HB2 PRO 358 lone 2 63 - 3 - HA LYS 80 - HB2 PRO 358 lone 1 68 - 2 - HA LYS 80 - HB2 PRO 58 lone 1 68 - 2 - QA GLY 128 - HB2 PRO 358 lone 1 78 - 1 - QA GLY 128 - HB2 PRO 58 lone 1 78 - 1 - 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 - 95 - 996/2.3=12, 2149/2.3=12...(44) HA TYR 52 - HB2 PRO 358 OK 40 100 - 40 - 5.7/2168=8, ~795=7...(14) HA TYR 52 - HB2 PRO 58 OK 40 100 - 40 - 5.7/2168=8, ~795=7...(14) HA GLU 114 - HB2 PRO 358 OK 36 93 - 39 - 2.5/512=4, 504=4...(16) HA GLU 114 - HB2 PRO 58 OK 35 93 - 38 - 2.5/512=4, 504=4...(15) HA GLU 85 - HB2 PRO 358 OK 15 63 - 24 - 3.0/2171=4, 2.5/334=3...(12) HA GLU 85 - HB2 PRO 58 OK 15 63 - 24 - 3.0/2171=4, 2.5/334=3...(12) HA GLN 64 - HB2 PRO 358 lone 8 85 - 9 - 5.1/923=1, 832/4.0=1 HA GLN 64 - HB2 PRO 58 lone 7 85 - 9 - 5.1/923=1, 832/4.0=1 HA ALA 63 - HB2 PRO 358 lone 6 100 - 6 - 832/4.0=1 HA ALA 63 - HB2 PRO 58 lone 6 100 - 6 - 832/4.0=1 Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 3 out of 16 assignments used, quality = 0.94: HA ALA 116 + HB2 PRO 358 OK 71 100 - 71 - 2.1/2132=14, ~8257=11...(23) HA ALA 116 + HB2 PRO 58 OK 71 100 - 71 - 2.1/2132=14, ~8257=11...(22) HD2 PRO 98 + HB2 PRO 358 OK 28 65 - 43 - 3.6/2137=8, 8252/1.8=5...(22) HD2 PRO 98 - HB2 PRO 58 OK 28 65 - 43 - 3.6/2137=8, 8252/1.8=5...(22) HA ALA 115 - HB2 PRO 358 OK 20 96 - 21 - 3.6/2172=4, 3.0/1281=4...(7) HA ALA 115 - HB2 PRO 58 OK 19 96 - 20 - 3.6/2172=4, 3.0/1281=3...(6) HA LEU 89 - HB2 PRO 358 OK 14 97 - 15 - 8252/1.8=2, 362/2.3=1...(5) HA LEU 89 - HB2 PRO 58 OK 14 97 - 15 - 8252/1.8=2, 362/2.3=1...(5) QD PRO 38 - HB2 PRO 358 OK 14 100 - 13 - 8252/1.8=2, 1531/2.3=1 QD PRO 38 - HB2 PRO 58 OK 13 100 - 13 - 8252/1.8=2, 1531/2.3=1 HA LEU 65 - HB2 PRO 358 lone 9 99 - 9 - 2378/8263=3 HA LEU 65 - HB2 PRO 58 lone 8 99 - 8 - 2378/8263=3 QA GLY 106 - HB2 PRO 358 lone 4 65 - 6 - 4.4/460=1 QA GLY 106 - HB2 PRO 58 lone 4 65 - 6 - HA GLN 82 - HB2 PRO 58 lone 2 63 - 2 - HA GLN 82 - HB2 PRO 358 lone 2 63 - 2 - Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 2 out of 14 assignments used, quality = 0.52: HA PRO 98 + HB2 PRO 358 OK 31 100 - 31 - 403=4, 1096/2.3=4...(13) HA PRO 98 + HB2 PRO 58 OK 30 100 - 30 - 403=4, 1096/2.3=4...(13) HD2 PRO 112 - HB2 PRO 358 poor 10 65 - 15 - ~3759=2, 1.8/2134=1, ~3758=1 HD2 PRO 112 - HB2 PRO 58 poor 10 65 - 15 - ~3759=2, 1.8/2134=1, ~3758=1 HA GLU 99 - HB2 PRO 358 lone 5 98 - 5 - HA GLU 99 - HB2 PRO 58 lone 4 98 - 5 - HA ALA 102 - HB2 PRO 358 lone 2 63 - 4 - HA ALA 102 - HB2 PRO 58 lone 2 63 - 4 - HA PHE 50 - HB2 PRO 358 lone 2 85 - 3 - HA PHE 50 - HB2 PRO 58 lone 2 85 - 2 - HA ARG 103 - HB2 PRO 58 lone 1 78 - 2 - HA ARG 103 - HB2 PRO 358 lone 1 78 - 2 - HA ARG 74 - HB2 PRO 358 lone 1 63 - 1 - HA ARG 74 - HB2 PRO 58 lone 1 63 - 1 - Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 4 out of 10 assignments used, quality = 0.89: QB ALA 116 + HB3 PRO 358 OK 61 99 - 62 - 2132/1.8=11, 1620=10...(18) QB ALA 116 + HB3 PRO 58 OK 61 99 - 61 - 2132/1.8=11, 1620=10...(17) HB2 LEU 73 + HB3 PRO 358 OK 17 100 - 16 - 2132/1.8=3, 1.8/8258=3...(4) HB2 LEU 73 + HB3 PRO 58 OK 16 100 - 16 - 2132/1.8=3, 1.8/8258=2...(4) ?HB3 LEU 73 - HB3 PRO 358 lone 4 92 - 5 - 840/4.0=2, 2132/1.8=1 ?HB3 LEU 73 - HB3 PRO 58 lone 4 92 - 4 - 840/4.0=2, 2132/1.8=1 QG2 THR 56 - HB3 PRO 58 lone 4 60 - 7 - 1765/1.8=1, 1764/3.0=1 QG2 THR 56 - HB3 PRO 358 lone 4 60 - 7 - 1765/1.8=1 HG3 GLN 91 - HB3 PRO 358 lone 1 71 - 1 - HG3 GLN 91 - HB3 PRO 58 lone 1 71 - 1 - Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 4 out of 6 assignments used, quality = 0.88: QG1 VAL 119 + HB3 PRO 358 OK 55 98 - 56 - 2133/1.8=12, 2.1/2140=9...(21) QG1 VAL 119 + HB3 PRO 58 OK 55 98 - 56 - 2133/1.8=12, 2.1/2140=9...(20) QG2 VAL 88 + HB3 PRO 358 OK 24 98 - 25 - 2.1/8256=7, 2133/1.8=4...(8) QG2 VAL 88 + HB3 PRO 58 OK 24 98 - 25 - 2.1/8256=7, 2133/1.8=4...(8) ?HB3 LEU 73 - HB3 PRO 358 lone 3 99 - 3 - ?HB3 LEU 73 - HB3 PRO 58 lone 3 99 - 3 - Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 6 out of 10 assignments used, quality = 0.93: QG2 VAL 119 + HB3 PRO 358 OK 52 99 - 53 - 2.1/2139=11, 2131/1.8=8...(15) QG2 VAL 119 + HB3 PRO 58 OK 51 99 - 52 - 2.1/2139=11, 2131/1.8=8...(15) QD2 LEU 68 + HB3 PRO 358 OK 37 99 - 38 - ~8263=11, 2131/1.8=6...(10) QD2 LEU 68 + HB3 PRO 58 OK 37 99 - 37 - ~8263=11, 2131/1.8=6...(10) ?HB3 LEU 73 + HB3 PRO 358 OK 12 100 - 12 - 2131/1.8=3, 841/4.0=2...(4) ?HB3 LEU 73 + HB3 PRO 58 OK 12 100 - 12 - 2131/1.8=2, 841/4.0=2...(4) HG LEU 65 - HB3 PRO 358 lone 8 100 - 8 - 2131/1.8=1, 841/4.0=1 HG LEU 65 - HB3 PRO 58 lone 8 100 - 8 - 2131/1.8=1, 841/4.0=1 QD2 LEU 87 - HB3 PRO 358 lone 6 71 - 9 - 8225/1.8=3, 3.1/8256=2 QD2 LEU 87 - HB3 PRO 58 lone 6 71 - 9 - 8225/1.8=3, 3.1/8256=2 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 92 100 - 92 - 2152/2.3=11, 3.6/123=10...(44) HD2 PRO 97 - HB3 PRO 358 OK 37 100 - 37 - 1.8/3379=3, 2134/1.8=2...(17) HD2 PRO 97 - HB3 PRO 58 OK 37 100 - 37 - 1.8/3379=3, 2134/1.8=2...(17) HD3 PRO 98 - HB3 PRO 358 OK 34 85 - 41 - 1.8/8252=5, 4083/2.3=3...(20) HD3 PRO 98 - HB3 PRO 58 OK 34 85 - 40 - 1.8/8252=5, 4083/2.3=3...(20) HA GLU 54 - HB3 PRO 358 OK 28 92 - 31 - ~2167=4, 101/2.3=4...(13) HA GLU 54 - HB3 PRO 58 OK 28 92 - 31 - ~2167=4, 101/2.3=4...(13) HD2 PRO 126 - HB3 PRO 358 OK 22 99 - 22 - 4083/2.3=3, 3.8/123=3...(9) HD2 PRO 126 - HB3 PRO 58 OK 22 99 - 22 - 4083/2.3=3, 3.8/123=3...(9) HD3 PRO 112 - HB3 PRO 358 OK 19 97 - 20 - 3759=3, ~2137=3...(6) HD3 PRO 112 - HB3 PRO 58 OK 19 97 - 19 - 3759=3, ~2137=3...(6) HA GLU 113 - HB3 PRO 358 OK 10 87 - 12 - 4.8/2142=1, 834/4.0=1 HA GLU 113 - HB3 PRO 58 poor 10 87 - 12 - 4.8/2142=1, 834/4.0=1 HD2 PRO 40 - HB3 PRO 358 poor 9 60 - 15 - ~1542=2, ~1551=1 HD2 PRO 40 - HB3 PRO 58 poor 9 60 - 15 - ~1542=2, ~1551=1 HA VAL 104 - HB3 PRO 58 lone 8 85 - 9 - ~3596=1 HA VAL 104 - HB3 PRO 358 lone 8 85 - 9 - ~3596=1 HA ARG 66 - HB3 PRO 358 lone 8 90 - 8 - ~2418=1 HA ARG 66 - HB3 PRO 58 lone 8 90 - 8 - ~2418=1 HA ARG 48 - HB3 PRO 358 lone 5 87 - 6 - 2001/4.0=3 HA2 GLY 110 - HB3 PRO 358 lone 5 100 - 5 - HA2 GLY 110 - HB3 PRO 58 lone 5 100 - 5 - HA ARG 48 - HB3 PRO 58 lone 5 87 - 5 - 2001/4.0=3 HA GLU 81 - HB3 PRO 358 lone 3 89 - 4 - HA GLU 81 - HB3 PRO 58 lone 3 89 - 3 - HA3 GLY 94 - HB3 PRO 58 lone 1 63 - 2 - HA3 GLY 94 - HB3 PRO 358 lone 1 63 - 2 - HA LYS 80 - HB3 PRO 358 lone 1 68 - 2 - HA LYS 80 - HB3 PRO 58 lone 1 68 - 2 - QA GLY 128 - HB3 PRO 358 lone 1 78 - 1 - QA GLY 128 - HB3 PRO 58 lone 1 78 - 1 - 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 92 100 - 92 - 996/2.3=11, 2149/2.3=10...(43) HA TYR 52 - HB3 PRO 358 OK 38 100 - 38 - 5.7/2173=6, ~795=6...(13) HA TYR 52 - HB3 PRO 58 OK 37 100 - 37 - 5.7/2173=6, ~795=6...(13) HA GLU 114 - HB3 PRO 358 OK 29 98 - 30 - 504/1.8=4, ~512=3...(14) HA GLU 114 - HB3 PRO 58 OK 29 98 - 29 - 504/1.8=4, 3874/4.0=3...(14) HA GLU 85 - HB3 PRO 358 OK 16 76 - 21 - 326/1.8=3, 325/2.3=3...(10) HA GLU 85 - HB3 PRO 58 OK 16 76 - 21 - 326/1.8=3, 325/2.3=3...(10) HA LEU 68 - HB3 PRO 358 OK 12 60 - 20 - 4.0/8258=6, ~2491=2...(8) HA LEU 68 - HB3 PRO 58 OK 12 60 - 20 - 4.0/8258=6, ~2491=2...(8) HA ALA 63 - HB3 PRO 358 lone 5 100 - 5 - 832/4.0=1 HA ALA 63 - HB3 PRO 58 lone 5 100 - 5 - 832/4.0=1 HA GLN 64 - HB3 PRO 358 lone 4 73 - 6 - 832/4.0=1 HA GLN 64 - HB3 PRO 58 lone 4 73 - 6 - 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 91 99 - 92 - 2.3/996=11, 2142=11...(43) HG3 PRO 98 - HD2 PRO 358 OK 24 83 - 29 - 1.8/996=4, 2.3/2144=3...(16) HG3 PRO 98 - HD2 PRO 58 OK 24 83 - 29 - 1.8/996=4, 2.3/2144=3...(15) HG3 PRO 97 - HD2 PRO 358 OK 22 87 - 25 - 2.3/2146=2, 1.8/3408=2...(14) HG3 PRO 97 - HD2 PRO 58 OK 21 87 - 25 - 2.3/2146=2, 1.8/3408=2...(14) QB GLN 59 - HD2 PRO 358 OK 21 63 - 34 - 3.3/832=10, ~836=6...(10) QG PRO 126 - HD2 PRO 358 OK 16 93 - 17 - 1066/1.8=2, 3.5/2148=2...(6) QG PRO 126 - HD2 PRO 58 OK 16 93 - 17 - 1066/1.8=2, 3.5/2148=2...(6) HB2 PRO 112 - HD2 PRO 358 OK 14 90 - 16 - 2153/1.8=1, ~2137=1...(4) HB2 PRO 112 - HD2 PRO 58 OK 14 90 - 16 - 2153/1.8=1, ~2137=1...(4) HB2 GLU 125 - HD2 PRO 358 OK 13 76 - 17 - 3.0/2149=2, ~2152=2...(8) HB2 GLU 125 - HD2 PRO 58 OK 13 76 - 16 - 3.0/2149=2, ~2152=2...(8) HB3 PRO 38 - HD2 PRO 358 OK 12 100 - 12 - HB3 PRO 38 - HD2 PRO 58 OK 12 100 - 12 - QB GLN 59 - HD2 PRO 58 OK 11 63 - 17 - 3.9/846=5, 3.3/832=4...(6) HG3 PRO 40 - HD2 PRO 358 poor 8 60 - 14 - 1.8/2158=1, ~1542=1...(4) HG3 PRO 40 - HD2 PRO 58 poor 8 60 - 14 - 1.8/2158=1, ~1542=1...(4) QB GLN 105 - HD2 PRO 358 lone 7 95 - 8 - 463/3.0=1 QB GLN 105 - HD2 PRO 58 lone 7 95 - 8 - 463/3.0=1 HB2 GLN 101 - HD2 PRO 358 lone 6 71 - 8 - ~8256=1 HB2 GLN 101 - HD2 PRO 58 lone 6 71 - 8 - ~8256=1 HG3 GLN 101 - HD2 PRO 358 lone 5 60 - 8 - ~8256=2 HG3 GLN 101 - HD2 PRO 58 lone 4 60 - 7 - ~8256=1 QB PRO 75 - HD2 PRO 358 lone 1 99 - 1 - QB PRO 75 - HD2 PRO 58 lone 1 99 - 1 - HG2 PRO 109 - HD2 PRO 358 lone 1 73 - 1 - HG2 PRO 109 - HD2 PRO 58 lone 1 73 - 1 - HB2 GLU 41 - HD2 PRO 358 lone 1 57 - 1 - HB2 GLU 41 - HD2 PRO 58 lone 1 57 - 1 - 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 - 94 - 2.3/996=12, 2.3/2149=11...(43) HB2 PRO 98 - HD2 PRO 358 OK 40 100 - 40 - ~2137=6, 2.3/996=4...(19) HB2 PRO 98 - HD2 PRO 58 OK 40 100 - 40 - ~2137=6, 2.3/996=4...(19) HG2 GLU 114 - HD2 PRO 358 OK 35 99 - 36 - 1444=5, 2.5/509=4...(16) HG2 GLU 114 - HD2 PRO 58 OK 34 99 - 35 - 1444=5, 2.5/509=4...(16) HG2 GLU 85 - HD2 PRO 358 OK 16 99 - 16 - 2.5/331=2, 1390=2...(7) HG2 GLU 85 - HD2 PRO 58 OK 16 99 - 16 - 2.5/331=2, 1390=2...(7) HG2 GLU 67 - HD2 PRO 358 OK 14 73 - 19 - 1.8/2453=2, ~8261=1...(7) HG2 GLU 67 - HD2 PRO 58 OK 14 73 - 18 - 1.8/2453=2, ~8261=1...(6) QG GLN 105 - HD2 PRO 358 OK 12 100 - 12 - ~1229=2, 2155/1.8=1, 124/3.0=1 QG GLN 105 - HD2 PRO 58 OK 12 100 - 12 - ~1229=2, 2155/1.8=1, 124/3.0=1 HG2 GLU 60 - HD2 PRO 358 poor 10 99 - 10 - ~8256=2, 4.2/2147=1, 2227/3.7=1 HG2 GLU 60 - HD2 PRO 58 lone 10 99 - 10 - ~8256=2, 4.2/2147=1, 2227/3.7=1 HG2 GLN 101 - HD2 PRO 358 lone 6 73 - 8 - HG2 GLN 101 - HD2 PRO 58 lone 6 73 - 8 - HG2 GLU 76 - HD2 PRO 358 lone 4 97 - 4 - HG2 GLU 76 - HD2 PRO 58 lone 4 97 - 4 - HG2 GLU 81 - HD2 PRO 358 lone 3 85 - 3 - HG2 GLU 81 - HD2 PRO 58 lone 3 85 - 3 - Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 4 out of 10 assignments used, quality = 0.95: QG2 VAL 119 + HD2 PRO 358 OK 57 99 - 58 - 2156/1.8=10, 1760=9...(18) QG2 VAL 119 + HD2 PRO 58 OK 57 99 - 58 - 2156/1.8=10, 1760=9...(18) QD2 LEU 68 + HD2 PRO 358 OK 47 99 - 47 - ~8263=11, 2156/1.8=7...(16) QD2 LEU 68 + HD2 PRO 58 OK 46 99 - 47 - ~8263=11, 2156/1.8=7...(16) ?HB3 LEU 73 - HD2 PRO 358 OK 12 100 - 12 - 8258/3.0=3, 2131/3.0=2 ?HB3 LEU 73 - HD2 PRO 58 OK 12 100 - 12 - 8258/3.0=3, 2131/3.0=2 HG LEU 65 - HD2 PRO 58 lone 10 100 - 10 - 2156/1.8=2, 4.8/213=1...(4) HG LEU 65 - HD2 PRO 358 lone 10 100 - 9 - 2156/1.8=2, 4.8/213=1...(4) QD2 LEU 87 - HD2 PRO 358 lone 6 71 - 9 - 8225/3.0=3, 8226/1.8=1, ~8256=1 QD2 LEU 87 - HD2 PRO 58 lone 6 71 - 9 - 8225/3.0=3, 8226/1.8=1, ~8256=1 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 72 100 - 72 - 2150=12, 2.3/996=7...(37) HA GLU 54 - HD2 PRO 358 OK 21 92 - 23 - 2185/4.7=4, 101/2.3=3...(8) HA GLU 54 - HD2 PRO 58 OK 21 92 - 23 - 2185/4.8=4, 101/2.3=3...(8) HD2 PRO 97 - HD2 PRO 358 OK 21 100 - 21 - 2.3/3408=1, 2141/3.0=1...(5) HD2 PRO 97 - HD2 PRO 58 OK 20 100 - 20 - 2.3/3408=1, ~1108=1...(5) HD3 PRO 98 - HD2 PRO 358 OK 18 85 - 21 - 2.3/996=2, 4083/3.6=2...(9) HD3 PRO 98 - HD2 PRO 58 OK 18 85 - 21 - 2.3/996=2, 4083/3.6=2...(9) HD2 PRO 126 - HD2 PRO 358 OK 12 99 - 12 - 4083/3.6=1, 3.6/2148=1 HD2 PRO 126 - HD2 PRO 58 OK 11 99 - 11 - 4083/3.6=1, 3.6/2148=1 HD3 PRO 112 - HD2 PRO 358 poor 10 97 - 10 - 3759/3.0=1, ~2137=1 HD3 PRO 112 - HD2 PRO 58 poor 10 97 - 10 - 3759/3.0=1, ~2137=1 HA ARG 66 - HD2 PRO 58 lone 7 90 - 8 - 3.0/213=1, 3.6/214=1, 3.4/2418=1 HA ARG 66 - HD2 PRO 358 lone 7 90 - 8 - 3.6/214=1, 3.0/213=1, 3.4/2418=1 HD2 PRO 40 - HD2 PRO 358 lone 6 60 - 9 - HD2 PRO 40 - HD2 PRO 58 lone 6 60 - 9 - HA GLU 113 - HD2 PRO 358 lone 5 87 - 6 - 3.6/570=2 HA GLU 113 - HD2 PRO 58 lone 5 87 - 6 - 3.6/570=2 HA2 GLY 110 - HD2 PRO 358 lone 3 100 - 3 - HA2 GLY 110 - HD2 PRO 58 lone 3 100 - 3 - HA VAL 104 - HD2 PRO 58 lone 3 85 - 4 - HA VAL 104 - HD2 PRO 358 lone 3 85 - 4 - HA GLU 81 - HD2 PRO 358 lone 2 89 - 2 - HA GLU 81 - HD2 PRO 58 lone 2 89 - 2 - HA ARG 48 - HD2 PRO 358 lone 2 87 - 2 - HA ARG 48 - HD2 PRO 58 lone 2 87 - 2 - HA3 GLY 94 - HD2 PRO 58 lone 1 63 - 2 - HA3 GLY 94 - HD2 PRO 358 lone 1 63 - 2 - HA LYS 80 - HD2 PRO 358 lone 1 68 - 1 - HA LYS 80 - HD2 PRO 58 lone 1 68 - 1 - QA GLY 128 - HD2 PRO 358 lone 0 78 - 0 - QA GLY 128 - HD2 PRO 58 lone 0 78 - 0 - Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 2 out of 14 assignments used, quality = 0.92: HA2 GLY 57 + HD2 PRO 58 OK 89 90 - 98 - 3.7=98, ~821=4 HA2 GLY 57 + HD2 PRO 358 OK 27 90 - 30 - 3.7/2150=6, 1.8/2148=6...(9) HA GLU 53 - HD2 PRO 358 OK 13 98 - 14 - 3.0/799=3, 3.4/2084=2...(7) HA GLU 53 - HD2 PRO 58 OK 13 98 - 13 - 3.0/799=3, 3.4/2084=2...(7) HA ALA 117 - HD2 PRO 358 OK 11 89 - 12 - 2.9/577=3, ~575=2...(5) HA ALA 117 - HD2 PRO 58 OK 11 89 - 12 - 2.9/577=3, ~575=2...(5) HA GLU 67 - HD2 PRO 358 OK 10 96 - 11 - 3.0/214=2, 3.6/2181=1...(4) HA GLU 67 - HD2 PRO 58 OK 10 96 - 11 - 3.0/214=2, 3.6/2181=1...(4) HA GLU 60 - HD2 PRO 358 lone 10 100 - 10 - ~859=1, 820/4.7=1, 135/3.0=1 HA GLU 60 - HD2 PRO 58 lone 9 100 - 9 - 135/3.0=1, ~859=1, 820/4.8=1 HA3 GLY 39 - HD2 PRO 358 lone 6 95 - 6 - HA3 GLY 39 - HD2 PRO 58 lone 6 95 - 6 - HA THR 56 - HD2 PRO 358 lone 4 60 - 7 - 2122/4.7=1 HA THR 56 - HD2 PRO 58 lone 4 60 - 6 - ~1764=1 Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 1 out of 12 assignments used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 - 100 - 3.7=100 HA3 GLY 57 - HD2 PRO 358 OK 33 99 - 33 - 3.7/2150=7, 2151/1.8=6...(9) HA PRO 126 - HD2 PRO 358 OK 13 99 - 13 - 2151/1.8=3, 4.8/2149=1 HA PRO 126 - HD2 PRO 58 OK 13 99 - 13 - 2151/1.8=3, 4.8/2149=1 HA VAL 77 - HD2 PRO 358 lone 10 100 - 10 - 2151/1.8=2, 263/2.3=2 HA VAL 77 - HD2 PRO 58 lone 9 100 - 9 - 2151/1.8=2, 263/2.3=2 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 2 90 - 2 - HA SER 79 - HD2 PRO 58 lone 1 90 - 2 - HB2 SER 79 - HD2 PRO 358 lone 1 90 - 1 - HB2 SER 79 - HD2 PRO 58 lone 1 90 - 1 - 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 88 100 - 88 - 2152/1.8=15, 123/3.0=13...(28) HA GLU 125 - HD2 PRO 358 OK 23 87 - 27 - 2152/1.8=4, 2159/2.3=4...(9) HA GLU 125 - HD2 PRO 58 OK 23 87 - 26 - 2152/1.8=4, 2159/2.3=4...(8) HA ARG 78 - HD2 PRO 358 lone 7 71 - 10 - ~1024=1, 119/3.0=1...(6) HA ARG 78 - HD2 PRO 58 lone 7 71 - 10 - ~1024=1, 119/3.0=1...(6) 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 65 100 - 65 - 2146=8, 996/2.3=6...(37) HA TYR 52 - HD3 PRO 358 OK 24 100 - 24 - 3.7/2161=5, 5.7/2160=3...(11) HA TYR 52 - HD3 PRO 58 OK 23 100 - 23 - 3.7/2161=5, 5.7/2160=3...(11) HA GLU 114 - HD3 PRO 358 OK 16 98 - 16 - 504/3.0=2, 502/2.3=2...(5) HA GLU 114 - HD3 PRO 58 OK 15 98 - 16 - 504/3.0=2, 502/2.3=2...(5) HA GLU 85 - HD3 PRO 358 poor 8 76 - 10 - 325/2.3=2, 326/3.0=1 HA GLU 85 - HD3 PRO 58 poor 8 76 - 10 - 325/2.3=2, 326/3.0=1 HA LEU 68 - HD3 PRO 358 lone 6 60 - 9 - 4.0/2156=2 HA LEU 68 - HD3 PRO 58 lone 5 60 - 9 - 4.0/2156=2 HA ALA 63 - HD3 PRO 358 lone 3 100 - 3 - HA ALA 63 - HD3 PRO 58 lone 3 100 - 3 - HA GLN 64 - HD3 PRO 358 lone 3 73 - 3 - HA GLN 64 - HD3 PRO 58 lone 3 73 - 3 - Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 12 assignments used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 - 100 - 3.7=100 HA3 GLY 57 - HD3 PRO 358 OK 31 99 - 32 - 3.7/2150=7, 2148/1.8=6...(8) HA PRO 126 - HD3 PRO 358 OK 15 99 - 15 - 582=3, 2148/1.8=3...(6) HA PRO 126 - HD3 PRO 58 OK 15 99 - 15 - 582=3, 2148/1.8=3...(6) HA VAL 77 - HD3 PRO 358 lone 10 100 - 10 - 2148/1.8=2, 263/2.3=2 HA VAL 77 - HD3 PRO 58 lone 9 100 - 9 - 2148/1.8=2, 263/2.3=2 HA PHE 47 - HD3 PRO 358 lone 3 100 - 3 - HA PHE 47 - HD3 PRO 58 lone 3 100 - 3 - HA SER 79 - HD3 PRO 358 lone 2 90 - 2 - HA SER 79 - HD3 PRO 58 lone 2 90 - 2 - HB2 SER 79 - HD3 PRO 358 lone 1 90 - 1 - HB2 SER 79 - HD3 PRO 58 lone 1 90 - 1 - 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=13, 123/3.0=13...(29) HA GLU 125 - HD3 PRO 358 OK 22 87 - 25 - 2149/1.8=3, 2159/2.3=3...(7) HA GLU 125 - HD3 PRO 58 OK 21 87 - 24 - 2149/1.8=3, 2159/2.3=3...(7) HA ARG 78 - HD3 PRO 358 lone 6 71 - 9 - ~1024=1, 119/3.0=1...(6) HA ARG 78 - HD3 PRO 58 lone 6 71 - 9 - ~1024=1, 119/3.0=1...(5) 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 79 96 - 83 - 2.3/2152=8, 3.0/2150=7...(43) HG3 PRO 98 - HD3 PRO 358 OK 24 92 - 26 - ~996=2, 2.3/2155=2...(14) HG3 PRO 98 - HD3 PRO 58 OK 24 92 - 26 - ~996=2, 2.3/2155=2...(13) HG3 PRO 97 - HD3 PRO 358 OK 22 95 - 23 - 1.8/3407=2, 2.3/1108=2...(9) HG3 PRO 97 - HD3 PRO 58 OK 21 95 - 23 - 1.8/3407=2, 2.3/1108=2...(9) QB GLN 59 - HD3 PRO 358 OK 20 76 - 26 - 3.3/834=4, ~832=4...(12) QB GLU 114 - HD3 PRO 358 OK 19 65 - 29 - 509/1.8=3, ~1444=2...(13) QB GLU 114 - HD3 PRO 58 OK 18 65 - 28 - 509/1.8=3, ~1444=2...(13) HB2 PRO 112 - HD3 PRO 358 OK 15 97 - 15 - HB2 PRO 112 - HD3 PRO 58 OK 14 97 - 15 - QG PRO 126 - HD3 PRO 358 OK 12 85 - 14 - 1066=2, 3.5/2151=2 QG PRO 126 - HD3 PRO 58 OK 12 85 - 14 - 1066=2, 3.5/2151=2 QB GLN 59 - HD3 PRO 58 OK 11 76 - 14 - 3.3/834=2, 3.9/2163=2...(6) HB3 PRO 38 - HD3 PRO 358 lone 9 99 - 9 - HB3 PRO 38 - HD3 PRO 58 lone 9 99 - 9 - HG3 PRO 40 - HD3 PRO 358 poor 8 73 - 11 - HG3 PRO 40 - HD3 PRO 58 poor 8 73 - 11 - HB2 GLU 125 - HD3 PRO 358 poor 8 63 - 13 - 3.0/2152=2, ~2149=1...(4) HB2 GLU 125 - HD3 PRO 58 poor 8 63 - 13 - 3.0/2152=2, ~2149=1...(4) QB GLN 105 - HD3 PRO 358 lone 7 99 - 7 - 463/3.0=1 QB GLN 105 - HD3 PRO 58 lone 7 99 - 7 - 463/3.0=1 HB2 GLN 101 - HD3 PRO 358 lone 4 57 - 7 - HB2 GLN 101 - HD3 PRO 58 lone 4 57 - 7 - HG2 PRO 109 - HD3 PRO 358 lone 1 85 - 1 - HG2 PRO 109 - HD3 PRO 58 lone 1 85 - 1 - QB PRO 75 - HD3 PRO 358 lone 1 100 - 1 - QB PRO 75 - HD3 PRO 58 lone 1 100 - 1 - 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 - 74 - 2.3/2150=9, 2157=6...(33) HB VAL 119 - HD3 PRO 358 OK 34 99 - 34 - 2.1/2156=6, ~2139=4...(14) HB VAL 119 - HD3 PRO 58 OK 34 99 - 34 - 2.1/2156=6, ~2139=4...(14) HG3 GLU 114 - HD3 PRO 358 OK 23 99 - 24 - 1446/1.8=3, ~1444=3...(13) HG3 GLU 114 - HD3 PRO 58 OK 23 99 - 23 - 1446/1.8=3, ~1444=2...(13) QG GLU 54 - HD3 PRO 358 OK 19 100 - 19 - 2.1/102=2, 2188=2...(8) HG2 PRO 97 - HD3 PRO 358 OK 19 83 - 23 - 3407=2, 3408/1.8=2...(8) QG GLU 54 - HD3 PRO 58 OK 19 100 - 19 - 2.1/102=2, 2188=2...(8) HG2 PRO 97 - HD3 PRO 58 OK 18 83 - 22 - 3407=2, 3408/1.8=2...(8) HG2 PRO 40 - HD3 PRO 358 OK 12 100 - 12 - 2158/1.8=1 HG2 PRO 40 - HD3 PRO 58 OK 12 100 - 11 - HG3 GLU 67 - HD3 PRO 358 OK 11 97 - 11 - 2453/1.8=2, ~8256=1, 2449/3.0=1 HG3 GLU 67 - HD3 PRO 58 OK 11 97 - 11 - 2453/1.8=2, ~8256=1, 2449/3.0=1 HG3 GLU 85 - HD3 PRO 358 lone 9 100 - 9 - 1389/1.8=2, ~331=1 HG3 GLU 85 - HD3 PRO 58 lone 9 100 - 9 - 1389/1.8=2, ~331=1 HB2 PRO 38 - HD3 PRO 358 lone 8 100 - 8 - HB2 PRO 38 - HD3 PRO 58 lone 8 100 - 8 - HB2 LEU 89 - HD3 PRO 358 lone 6 100 - 6 - HB2 LEU 89 - HD3 PRO 58 lone 6 100 - 6 - HB2 GLN 64 - HD3 PRO 358 lone 4 85 - 5 - HB2 GLN 64 - HD3 PRO 58 lone 4 85 - 5 - HG3 GLU 76 - HD3 PRO 358 lone 2 83 - 2 - HG3 GLU 76 - HD3 PRO 58 lone 2 83 - 2 - 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 92 100 - 92 - 2.3/2152=11, 119/3.6=10...(43) HB2 PRO 98 - HD3 PRO 358 OK 41 100 - 41 - ~2137=5, 124/3.0=3...(21) HB2 PRO 98 - HD3 PRO 58 OK 41 100 - 41 - ~2137=5, 124/3.0=3...(21) HG2 GLU 114 - HD3 PRO 358 OK 31 99 - 32 - 1444/1.8=5, ~509=3...(15) HG2 GLU 114 - HD3 PRO 58 OK 31 99 - 31 - 1444/1.8=5, ~509=3...(15) HG2 GLU 85 - HD3 PRO 358 OK 14 99 - 14 - 1390/1.8=2, ~331=2...(5) HG2 GLU 85 - HD3 PRO 58 OK 14 99 - 14 - 1390/1.8=2, ~331=2...(5) HG2 GLU 67 - HD3 PRO 358 OK 13 73 - 18 - ~2453=2, ~8261=1...(5) HG2 GLU 67 - HD3 PRO 58 OK 13 73 - 18 - ~2453=2, ~8261=1...(5) QG GLN 105 - HD3 PRO 358 OK 13 100 - 13 - ~1229=1, 124/3.0=1 QG GLN 105 - HD3 PRO 58 OK 12 100 - 12 - ~1229=1, 124/3.0=1 HG2 GLU 60 - HD3 PRO 358 OK 11 99 - 11 - 5.1/859=2, ~8256=2, 2227/3.7=1 HG2 GLU 60 - HD3 PRO 58 OK 10 99 - 10 - ~8256=2, 5.1/859=2, 2227/3.7=1 HG2 GLN 101 - HD3 PRO 358 lone 7 73 - 10 - HG2 GLN 101 - HD3 PRO 58 lone 7 73 - 9 - HG2 GLU 76 - HD3 PRO 358 lone 4 97 - 4 - HG2 GLU 76 - HD3 PRO 58 lone 4 97 - 4 - HG2 GLU 81 - HD3 PRO 358 lone 3 85 - 3 - HG2 GLU 81 - HD3 PRO 58 lone 3 85 - 3 - Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 6 out of 10 assignments used, quality = 0.93: QG2 VAL 119 + HD3 PRO 358 OK 52 99 - 53 - 1758=9, 2145/1.8=7...(17) QG2 VAL 119 + HD3 PRO 58 OK 51 99 - 52 - 1758=9, 2145/1.8=7...(17) QD2 LEU 68 + HD3 PRO 358 OK 39 99 - 40 - ~8263=9, 2145/1.8=6...(14) QD2 LEU 68 + HD3 PRO 58 OK 39 99 - 39 - ~8263=9, 2145/1.8=6...(14) ?HB3 LEU 73 + HD3 PRO 358 OK 11 100 - 11 - 8258/3.0=3, 2131/3.0=2 ?HB3 LEU 73 + HD3 PRO 58 OK 11 100 - 11 - 8258/3.0=3, 2131/3.0=2 HG LEU 65 - HD3 PRO 358 lone 8 100 - 8 - 2145/1.8=1, 2140/3.0=1 HG LEU 65 - HD3 PRO 58 lone 8 100 - 8 - 2145/1.8=1, 2140/3.0=1 QD2 LEU 87 - HD3 PRO 358 lone 6 71 - 8 - 8225/3.0=3, 8226=1 QD2 LEU 87 - HD3 PRO 58 lone 6 71 - 8 - 8225/3.0=3, 8226=1 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...(32) HD2 PRO 40 + HG2 PRO 40 OK 58 58 - 100 - 2.3=100 HD2 PRO 40 - HG2 PRO 340 OK 41 58 - 71 - 1.8/1542=10, 2.3/1539=9...(26) HA GLU 54 - HG2 PRO 358 OK 21 92 - 23 - 101=4, 2.9/2177=3...(6) HA GLU 54 - HG2 PRO 58 OK 21 92 - 23 - 101=4, 2.9/2177=3...(6) HD2 PRO 97 - HG2 PRO 358 OK 19 100 - 19 - 2146/2.3=2, 2141/2.3=1...(6) HD2 PRO 97 - HG2 PRO 58 OK 18 100 - 19 - 2146/2.3=2, 2141/2.3=1...(6) HD3 PRO 98 - HG2 PRO 358 OK 18 85 - 21 - ~8252=2, ~8259=2...(9) HD3 PRO 98 - HG2 PRO 58 OK 18 85 - 21 - ~8252=2, ~8259=2...(9) HD3 PRO 112 - HG2 PRO 358 OK 10 97 - 11 - 3759/2.3=2, ~2137=1 HD3 PRO 112 - HG2 PRO 58 OK 10 97 - 10 - 3759/2.3=2, ~2137=1 HD2 PRO 126 - HG2 PRO 358 lone 10 99 - 10 - 3.8/2159=1, 4083/3.8=1 HD3 PRO 58 - HG2 PRO 340 lone 9 99 - 9 - 2154=1 HD2 PRO 126 - HG2 PRO 58 lone 9 99 - 9 - 3.8/2159=1, 4083/3.8=1 HD3 PRO 58 - HG2 PRO 40 lone 9 99 - 9 - HD2 PRO 40 - HG2 PRO 358 poor 6 60 - 10 - 1.8/1542=2 HD2 PRO 40 - HG2 PRO 58 lone 6 60 - 10 - 1.8/1542=2 HD3 PRO 98 - HG2 PRO 340 lone 6 83 - 7 - HD3 PRO 98 - HG2 PRO 40 lone 6 83 - 7 - HA GLU 54 - HG2 PRO 340 lone 5 90 - 6 - 101=1 HA GLU 54 - HG2 PRO 40 lone 5 90 - 6 - 101=1 HD2 PRO 97 - HG2 PRO 340 lone 5 99 - 5 - HD2 PRO 97 - HG2 PRO 40 lone 5 99 - 5 - HA ARG 66 - HG2 PRO 58 lone 4 90 - 5 - HA ARG 66 - HG2 PRO 358 lone 4 90 - 4 - HA GLU 113 - HG2 PRO 358 lone 4 87 - 4 - HA GLU 113 - HG2 PRO 58 lone 4 87 - 4 - HA VAL 104 - HG2 PRO 58 lone 3 85 - 4 - HA VAL 104 - HG2 PRO 358 lone 3 85 - 4 - HA2 GLY 110 - HG2 PRO 358 lone 3 100 - 3 - HA2 GLY 110 - HG2 PRO 58 lone 3 100 - 3 - HA VAL 104 - HG2 PRO 340 lone 2 83 - 2 - 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 - HA ARG 48 - HG2 PRO 358 lone 1 87 - 2 - HA ARG 48 - HG2 PRO 58 lone 1 87 - 2 - HA ARG 48 - HG2 PRO 340 lone 1 85 - 1 - HA ARG 48 - HG2 PRO 40 lone 1 85 - 1 - HD2 PRO 126 - HG2 PRO 340 lone 1 98 - 1 - HD2 PRO 126 - HG2 PRO 40 lone 1 98 - 1 - HD3 PRO 112 - HG2 PRO 340 lone 1 96 - 1 - HD3 PRO 112 - HG2 PRO 40 lone 1 96 - 1 - HA2 GLY 110 - HG2 PRO 340 lone 1 99 - 1 - HA2 GLY 110 - HG2 PRO 40 lone 1 99 - 1 - HA GLU 81 - HG2 PRO 40 lone 1 87 - 1 - HA GLU 81 - HG2 PRO 340 lone 1 87 - 1 - HA LYS 80 - HG2 PRO 358 lone 0 68 - 1 - HA GLU 113 - HG2 PRO 340 lone 0 85 - 1 - HA GLU 113 - HG2 PRO 40 lone 0 85 - 1 - HA LYS 80 - HG2 PRO 58 lone 0 68 - 1 - HA3 GLY 94 - HG2 PRO 58 lone 0 63 - 1 - HA3 GLY 94 - HG2 PRO 358 lone 0 63 - 1 - HA ARG 66 - HG2 PRO 40 lone 0 89 - 0 - HA ARG 66 - HG2 PRO 340 lone 0 89 - 0 - QA GLY 128 - HG2 PRO 358 lone 0 78 - 0 - QA GLY 128 - HG2 PRO 58 lone 0 78 - 0 - QA GLY 128 - HG2 PRO 340 lone 0 76 - 0 - QA GLY 128 - HG2 PRO 40 lone 0 76 - 0 - HA LYS 80 - HG2 PRO 340 lone 0 66 - 0 - HA LYS 80 - HG2 PRO 40 lone 0 66 - 0 - HA3 GLY 94 - HG2 PRO 340 lone 0 61 - 0 - HA3 GLY 94 - HG2 PRO 40 lone 0 61 - 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=10, 2150/2.3=9...(33) HA TYR 52 - HG2 PRO 358 OK 31 100 - 31 - ~795=5, 5.7/2179=4...(14) HA TYR 52 - HG2 PRO 58 OK 30 100 - 31 - ~795=5, 5.7/2179=4...(14) HA GLU 114 - HG2 PRO 358 OK 25 98 - 26 - 2.5/510=3, 502=3...(12) HA GLU 114 - HG2 PRO 58 OK 25 98 - 25 - 2.5/510=3, 504/2.3=3...(12) HA GLU 85 - HG2 PRO 358 OK 13 76 - 17 - 325=3, 326/2.3=2...(9) HA GLU 85 - HG2 PRO 58 OK 13 76 - 16 - 325=3, 326/2.3=2...(9) 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 LEU 68 - HG2 PRO 358 poor 8 60 - 14 - 3.7/1525=1, ~2491=1 HA GLN 64 - HG2 PRO 40 poor 8 71 - 12 - 5.1/1565=3, 3.6/1536=1 HA LEU 68 - HG2 PRO 58 poor 8 60 - 14 - 3.7/1525=1, ~2491=1 HA GLN 64 - HG2 PRO 340 poor 8 71 - 11 - 5.1/1565=3, 3.6/1536=1 HA GLN 64 - HG2 PRO 358 lone 5 73 - 7 - 5.1/1565=2 HA GLN 64 - HG2 PRO 58 lone 5 73 - 7 - 5.1/1565=2 HA TYR 52 - HG2 PRO 340 lone 4 99 - 4 - HA TYR 52 - HG2 PRO 40 lone 4 99 - 4 - HA ALA 63 - HG2 PRO 358 lone 3 100 - 3 - HA ALA 63 - HG2 PRO 58 lone 3 100 - 3 - HA GLU 114 - HG2 PRO 340 lone 3 97 - 3 - HA GLU 114 - HG2 PRO 40 lone 3 97 - 3 - HA ALA 63 - HG2 PRO 40 lone 2 99 - 2 - HA ALA 63 - HG2 PRO 340 lone 2 99 - 2 - HA LEU 68 - HG2 PRO 40 lone 2 58 - 3 - HA LEU 68 - HG2 PRO 340 lone 2 58 - 3 - HA GLU 85 - HG2 PRO 340 lone 1 74 - 1 - HA GLU 85 - HG2 PRO 40 lone 1 74 - 1 - 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 77 99 - 78 - 123/2.3=13, 119/2.3=13...(21) HA GLU 125 - HG2 PRO 358 OK 21 95 - 23 - 123/2.3=4, 119/2.3=3...(6) HA GLU 125 - HG2 PRO 58 OK 21 95 - 22 - 123/2.3=3, 119/2.3=3...(6) 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 - 1 - HA GLU 125 - HG2 PRO 40 lone 1 93 - 1 - 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 82 96 - 86 - 2.2/2161=21, 2180/1.8=19...(23) QE TYR 52 + HD3 PRO 58 OK 81 96 - 85 - 2.2/2161=21, 2180/1.8=19...(21) Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.92: QD TYR 52 + HD3 PRO 358 OK 72 90 - 80 - 2.2/2160=16, 42/3.6=14...(20) QD TYR 52 + HD3 PRO 58 OK 72 90 - 80 - 2.2/2160=16, 42/3.6=14...(20) Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.10 A): 6 out of 6 assignments used, quality = 0.94: QD PHE 92 + HD3 PRO 358 OK 50 89 - 56 - 8254/3.0=12, ~2170=12...(10) QD PHE 92 + HD3 PRO 58 OK 49 89 - 56 - 8254/3.0=12, ~2170=12...(10) HE22 GLN 59 + HD3 PRO 358 OK 33 81 - 41 - ~846=9, 1.7/2163=7...(10) HE22 GLN 59 + HD3 PRO 58 OK 30 81 - 37 - ~846=8, 1.7/2163=6...(9) H LEU 96 + HD3 PRO 58 OK 29 100 - 29 - 3.8/8242=6, 8254/3.0=4...(10) H LEU 96 + HD3 PRO 358 OK 29 100 - 29 - 3.8/8242=6, 8254/3.0=4...(9) 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 HE21 GLN 59 + HD3 PRO 358 OK 49 99 - 50 - 846/1.8=11, 1.7/2162=6...(15) H GLY 57 + HD3 PRO 358 OK 45 97 - 47 - 4.8/2150=8, 158/3.7=7...(12) HE21 GLN 59 + HD3 PRO 58 OK 45 99 - 46 - 846/1.8=10, 1.7/2162=5...(14) H ALA 95 - HD3 PRO 58 OK 12 96 - 13 - 4.6/2162=3, ~8166=3, 2.9/1715=2 HE21 GLN 101 - HD3 PRO 358 OK 11 100 - 11 - 1194/3.0=1, 1196/3.0=1 H ALA 95 - HD3 PRO 358 OK 11 96 - 11 - 4.6/2162=3, ~8166=2, 2.9/1715=2 HE21 GLN 101 - HD3 PRO 58 OK 11 100 - 11 - 1194/3.0=1 HE21 GLN 64 - HD3 PRO 358 poor 9 68 - 13 - ~1565=6, ~923=2, 914/3.0=1 HE21 GLN 64 - HD3 PRO 58 poor 9 68 - 13 - ~1565=6, ~923=2, 914/3.0=1 H PHE 47 - HD3 PRO 358 lone 4 73 - 5 - H PHE 47 - HD3 PRO 58 lone 4 73 - 5 - H LEU 122 - HD3 PRO 358 lone 3 85 - 4 - H LEU 122 - HD3 PRO 58 lone 3 85 - 4 - Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 3 out of 12 assignments used, quality = 0.97: H ALA 116 + HD3 PRO 358 OK 73 100 - 73 - 2181/1.8=9, ~8257=8...(21) H ALA 116 + HD3 PRO 58 OK 72 100 - 72 - 2181/1.8=9, 2.9/1623=8...(21) H GLN 59 + HD3 PRO 358 OK 64 89 - 73 - 832/1.8=14, 836/2.3=14...(18) H GLN 59 - HD3 PRO 58 OK 33 89 - 37 - 170/3.7=6, 832/1.8=6...(11) H LEU 68 - HD3 PRO 358 OK 22 99 - 22 - 4.5/2156=5, 2181/1.8=3...(8) H LEU 68 - HD3 PRO 58 OK 22 99 - 22 - 4.5/2156=5, 2181/1.8=3...(8) H LEU 89 - HD3 PRO 358 OK 21 100 - 21 - 4.1/8242=3, 2181/1.8=2...(7) H LEU 89 - HD3 PRO 58 OK 20 100 - 20 - 4.1/8242=3, 2181/1.8=2...(7) H GLN 101 - HD3 PRO 358 OK 14 97 - 14 - 2176/3.0=1, 2181/1.8=1 H GLN 101 - HD3 PRO 58 OK 14 97 - 14 - 2176/3.0=1, 2181/1.8=1 H GLY 127 - HD3 PRO 358 poor 9 89 - 11 - 3.6/2151=3, 4.8/1066=2 H GLY 127 - HD3 PRO 58 poor 9 89 - 10 - 3.6/2151=3, 4.8/1066=2 Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 4 out of 24 assignments used, quality = 0.95: HZ PHE 92 + HG3 PRO 358 OK 54 87 - 62 - 168/2.3=14, 116/3.8=13...(10) HZ PHE 92 + HG3 PRO 58 OK 53 87 - 61 - 168/2.3=14, ~2170=13...(10) QD PHE 92 + HG3 PRO 358 OK 52 99 - 53 - ~2170=13, ~2175=13...(8) QD PHE 92 + HG3 PRO 58 OK 52 99 - 53 - ~2170=13, ~2175=12...(8) HE22 GLN 59 - HG3 PRO 358 OK 34 100 - 35 - ~846=8, 8254/2.3=6...(8) HE22 GLN 59 - HG3 PRO 58 OK 31 100 - 31 - ~846=7, 8254/2.3=5...(7) H LEU 96 - HG3 PRO 358 OK 12 71 - 17 - 8254/2.3=4, 8260/2.3=3...(8) H LEU 96 - HG3 PRO 58 OK 12 71 - 17 - 8254/2.3=4, 8260/2.3=3...(8) QD PHE 92 - HG2 PRO 398 lone 6 65 - 9 - 3443/2.3=5, ~156=1 QD PHE 92 - HG2 PRO 98 lone 6 65 - 9 - 3443/2.3=5, ~156=1 HZ PHE 92 - HG2 PRO 398 lone 5 53 - 9 - 3443/2.3=4, ~156=1 HZ PHE 92 - HG2 PRO 98 lone 5 53 - 9 - 3443/2.3=4, ~156=1 HE22 GLN 59 - HG2 PRO 398 lone 4 68 - 6 - 3443/2.3=3 HE22 GLN 59 - HG2 PRO 98 lone 4 68 - 6 - 3443/2.3=3 HE22 GLN 107 - HG3 PRO 358 lone 4 97 - 4 - HE22 GLN 107 - HG2 PRO 398 lone 4 63 - 6 - 3443/2.3=3, 1243/2.3=1 HE22 GLN 107 - HG3 PRO 58 lone 4 97 - 4 - HE22 GLN 107 - HG2 PRO 98 lone 4 63 - 6 - 3443/2.3=3, 1243/2.3=1 H PHE 50 - HG2 PRO 398 lone 3 58 - 6 - 3443/2.3=2, 770/2.3=2 H PHE 50 - HG2 PRO 98 lone 3 58 - 5 - 3443/2.3=2, 770/2.3=2 H PHE 50 - HG3 PRO 358 lone 3 92 - 3 - H PHE 50 - HG3 PRO 58 lone 3 92 - 3 - H LEU 96 - HG2 PRO 398 lone 2 41 - 4 - 3443/2.3=1, 4.8/983=1 H LEU 96 - HG2 PRO 98 lone 1 41 - 3 - 3443/2.3=1 Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 3 out of 24 assignments used, quality = 0.91: H ALA 116 + HG3 PRO 358 OK 58 97 - 60 - ~8257=8, 2178/1.8=7...(17) H ALA 116 + HG3 PRO 58 OK 58 97 - 60 - ~8257=7, 2178/1.8=7...(17) H GLN 59 + HG3 PRO 358 OK 49 100 - 50 - 836/1.8=15, 832/2.3=13...(7) H GLN 59 - HG3 PRO 58 OK 17 100 - 17 - 832/2.3=5, 836/1.8=4...(4) H LEU 68 - HG3 PRO 358 OK 14 87 - 16 - 2181/2.3=2, 4.5/2500=2...(7) H LEU 68 - HG3 PRO 58 OK 14 87 - 16 - 2181/2.3=2, 4.5/2500=2...(7) H LEU 89 - HG3 PRO 358 OK 12 95 - 12 - 2178/1.8=2, 2176/2.3=2...(6) H LEU 89 - HG3 PRO 58 OK 12 95 - 12 - 2178/1.8=2, 2176/2.3=2...(6) H GLN 101 - HG2 PRO 398 OK 11 68 - 17 - 3438/3.8=8, 1135/2.3=3...(5) H GLN 101 - HG2 PRO 98 OK 11 68 - 16 - 3438/3.8=7, 1135/2.3=3...(5) H GLN 101 - HG3 PRO 358 lone 8 100 - 8 - 2176/2.3=1, 2172/2.3=1 H GLN 101 - HG3 PRO 58 lone 8 100 - 8 - 2176/2.3=1, 2172/2.3=1 H ALA 116 - HG2 PRO 398 poor 8 62 - 12 - 1563/1.8=3, 3438/3.8=2...(4) H ALA 116 - HG2 PRO 98 poor 7 62 - 12 - 1563/1.8=3, 3438/3.8=2...(4) H GLN 59 - HG2 PRO 398 lone 6 67 - 9 - 3.6/118=3, 3438/3.8=2...(4) H GLN 59 - HG2 PRO 98 lone 6 67 - 9 - 3.6/118=3, 3438/3.8=2...(4) H GLY 127 - HG3 PRO 358 lone 3 100 - 3 - H GLY 127 - HG3 PRO 58 lone 3 100 - 3 - H LEU 89 - HG2 PRO 398 lone 2 60 - 4 - 3438/3.8=1 H LEU 89 - HG2 PRO 98 lone 2 60 - 4 - 3438/3.8=1 H LEU 68 - HG2 PRO 398 lone 1 53 - 3 - H LEU 68 - HG2 PRO 98 lone 1 53 - 3 - H GLY 127 - HG2 PRO 398 lone 1 67 - 1 - H GLY 127 - HG2 PRO 98 lone 1 67 - 1 - Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 4 out of 12 assignments used, quality = 0.58: H GLU 54 + HG3 PRO 358 OK 23 99 - 23 - 2177/1.8=7, 711/2.3=4...(11) H GLU 54 + HG3 PRO 58 OK 23 99 - 23 - 2177/1.8=7, 711/2.3=4...(11) H GLU 53 + HG3 PRO 358 OK 16 89 - 18 - 4.6/795=6, 799/2.3=5...(5) H GLU 53 + HG3 PRO 58 OK 16 89 - 18 - 4.6/795=6, 799/2.3=5...(5) H ARG 44 - HG3 PRO 358 lone 3 99 - 3 - H ARG 44 - HG3 PRO 58 lone 3 99 - 3 - H GLU 54 - HG2 PRO 398 lone 2 67 - 3 - H GLU 54 - HG2 PRO 98 lone 2 67 - 3 - 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 - 1 - H ARG 44 - HG2 PRO 98 lone 1 67 - 1 - 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 358 OK 86 97 - 88 - 46/2.3=21, 2173/1.8=19...(27) QE TYR 52 + HB2 PRO 58 OK 85 97 - 88 - 46/2.3=21, 2173/1.8=19...(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 63 95 - 67 - 168=16, 116/2.3=14...(15) HZ PHE 92 + HB2 PRO 58 OK 63 95 - 67 - 168=16, 116/2.3=14...(15) QD PHE 92 + HB2 PRO 358 OK 54 95 - 57 - 2.2/2170=14, 3.8/168=10...(13) QD PHE 92 + HB2 PRO 58 OK 54 95 - 57 - 2.2/2170=14, 3.8/168=10...(13) HE22 GLN 59 - HB2 PRO 358 OK 30 98 - 31 - 167/4.0=5, ~846=5...(10) HE22 GLN 59 - HB2 PRO 58 OK 27 98 - 28 - 164/4.0=5, ~846=5...(9) H PHE 50 - HB2 PRO 358 lone 4 97 - 4 - 778/8263=2 H PHE 50 - HB2 PRO 58 lone 4 97 - 4 - 778/8263=2 HE22 GLN 107 - HB2 PRO 358 lone 4 100 - 4 - HE22 GLN 107 - HB2 PRO 58 lone 4 100 - 4 - Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 2 out of 4 assignments used, quality = 0.96: QE PHE 92 + HB2 PRO 358 OK 79 97 - 82 - 2175/1.8=18, 110/2.3=17...(24) QE PHE 92 + HB2 PRO 58 OK 79 97 - 82 - 2175/1.8=18, 110/2.3=17...(24) HD2 HIS 51 - HB2 PRO 358 lone 2 76 - 3 - HD2 HIS 51 - HB2 PRO 58 lone 2 76 - 3 - Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 4 out of 8 assignments used, quality = 0.70: H VAL 119 + HB2 PRO 358 OK 35 100 - 35 - 4.0/2133=12, 4.0/2131=8...(8) H VAL 119 + HB2 PRO 58 OK 34 100 - 35 - 4.0/2133=12, 4.0/2131=8...(8) H GLU 85 + HB2 PRO 358 OK 16 65 - 25 - 3.0/326=4, 3.4/334=3...(10) H GLU 85 + HB2 PRO 58 OK 16 65 - 25 - 3.0/326=4, 1083/2.3=3...(10) H GLN 91 - HB2 PRO 358 lone 4 85 - 5 - H GLN 91 - HB2 PRO 58 lone 4 85 - 5 - H ALA 42 - HB2 PRO 358 lone 1 73 - 2 - H ALA 42 - HB2 PRO 58 lone 1 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 - 4.0=100 H ALA 116 + HB2 PRO 358 OK 72 93 - 77 - 2.9/2132=14, ~8257=11...(21) H ALA 116 + HB2 PRO 58 OK 71 93 - 76 - 2.9/2132=14, ~8257=11...(21) H GLN 59 + HB2 PRO 358 OK 65 100 - 65 - 836/2.3=15, 832/3.0=13...(11) H LEU 68 - HB2 PRO 358 OK 27 81 - 33 - 4.5/8263=14, 4.5/2131=5...(10) H LEU 68 - HB2 PRO 58 OK 27 81 - 33 - 4.5/8263=14, 4.5/2131=5...(10) H LEU 89 - HB2 PRO 358 OK 19 90 - 21 - 4.1/2133=4, 2176/1.8=2...(9) H LEU 89 - HB2 PRO 58 OK 19 90 - 20 - 4.1/2133=4, 2176/1.8=2...(9) H GLN 101 - HB2 PRO 358 OK 16 100 - 16 - 2176/1.8=1, 3438/2137=1...(5) H GLN 101 - HB2 PRO 58 OK 15 100 - 16 - 2176/1.8=1, 3438/2137=1...(5) H GLY 127 - HB2 PRO 358 lone 5 100 - 5 - H GLY 127 - HB2 PRO 58 lone 5 100 - 5 - 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 358 OK 80 92 - 87 - 2168/1.8=21, 46/2.3=19...(27) QE TYR 52 + HB3 PRO 58 OK 80 92 - 87 - 2168/1.8=21, 46/2.3=19...(26) Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 4 out of 12 assignments used, quality = 0.97: QD PHE 92 + HB3 PRO 358 OK 58 99 - 59 - 2.2/2175=13, ~2170=10...(12) QD PHE 92 + HB3 PRO 58 OK 57 99 - 58 - 2.2/2175=13, ~2170=10...(12) HZ PHE 92 + HB3 PRO 358 OK 57 87 - 66 - 168/1.8=13, 116/2.3=13...(16) HZ PHE 92 + HB3 PRO 58 OK 57 87 - 66 - 168/1.8=13, 116/2.3=13...(15) HE22 GLN 59 - HB3 PRO 358 OK 33 100 - 34 - 1.7/848=5, 167/4.0=5...(11) HE22 GLN 59 - HB3 PRO 58 OK 31 100 - 31 - 164/4.0=5, 1.7/848=5...(10) H LEU 96 - HB3 PRO 358 OK 13 71 - 19 - 8260/1.8=3, 4.6/8178=2...(8) H LEU 96 - HB3 PRO 58 OK 13 71 - 19 - 8260/1.8=3, 4.6/8178=2...(8) HE22 GLN 107 - HB3 PRO 358 lone 4 97 - 4 - HE22 GLN 107 - HB3 PRO 58 lone 4 97 - 4 - H PHE 50 - HB3 PRO 358 lone 2 92 - 3 - H PHE 50 - HB3 PRO 58 lone 2 92 - 3 - Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 2 out of 4 assignments used, quality = 0.96: QE PHE 92 + HB3 PRO 358 OK 81 99 - 82 - 2170/1.8=21, 110/2.3=19...(20) QE PHE 92 + HB3 PRO 58 OK 81 99 - 81 - 2170/1.8=20, 110/2.3=19...(21) HD2 HIS 51 - HB3 PRO 358 lone 2 87 - 3 - HD2 HIS 51 - HB3 PRO 58 lone 2 87 - 3 - 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 - 4.0=100 H ALA 116 + HB3 PRO 358 OK 67 100 - 67 - 2.9/8257=13, 3.0/8252=9...(18) H ALA 116 + HB3 PRO 58 OK 66 100 - 66 - 2.9/8257=13, 3.0/8252=9...(18) H GLN 59 + HB3 PRO 358 OK 55 96 - 57 - 836/2.3=13, 832/3.0=11...(11) H LEU 89 - HB3 PRO 358 OK 22 99 - 22 - 4.5/8256=4, 4.1/2139=4...(9) H LEU 89 - HB3 PRO 58 OK 21 99 - 21 - 4.5/8256=4, 4.1/2139=4...(9) H LEU 68 - HB3 PRO 358 OK 18 97 - 19 - 4.5/8258=6, 2181/3.0=2...(6) H LEU 68 - HB3 PRO 58 OK 18 97 - 19 - 4.5/8258=6, 2181/3.0=2...(6) H GLN 101 - HB3 PRO 358 OK 13 100 - 13 - 4.9/8256=2, 2172/1.8=1 H GLN 101 - HB3 PRO 58 OK 13 100 - 13 - 4.9/8256=2, 2172/1.8=1 H GLY 127 - HB3 PRO 358 lone 5 96 - 5 - 3.6/1059=1 H GLY 127 - HB3 PRO 58 lone 5 96 - 5 - 3.6/1059=1 Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 4 out of 16 assignments used, quality = 0.65: H GLU 54 + HG2 PRO 358 OK 29 96 - 30 - 2167/1.8=10, 2.9/101=4...(11) H GLU 54 + HG2 PRO 58 OK 29 96 - 30 - 2167/1.8=10, 2.9/101=4...(10) H GLU 53 + HG2 PRO 358 OK 17 79 - 21 - 2167/1.8=7, 799/2.3=4...(6) H GLU 53 + HG2 PRO 58 OK 17 79 - 21 - 2167/1.8=7, 799/2.3=4...(6) H ARG 44 - HG2 PRO 40 lone 10 100 - 10 - 703/2.2=2, 1344=1, 3.6/1585=1 H ARG 44 - HG2 PRO 340 lone 10 100 - 10 - 703/2.2=2, 1344=1, 3.6/1585=1 H GLU 54 - HG2 PRO 340 lone 9 97 - 9 - 2.9/101=1, 1344=1 H GLU 54 - HG2 PRO 40 lone 9 97 - 9 - 2.9/101=1, 1344=1 H ALA 55 - HG2 PRO 58 poor 9 64 - 14 - 3.6/101=4, 4.0/104=2...(6) H ALA 55 - HG2 PRO 358 poor 9 64 - 14 - 3.6/101=4, 4.0/104=2...(6) H ARG 44 - HG2 PRO 358 lone 4 99 - 4 - 2167/1.8=1 H ARG 44 - HG2 PRO 58 lone 4 99 - 4 - 2167/1.8=1 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 GLU 53 - HG2 PRO 340 lone 3 81 - 3 - H GLU 53 - HG2 PRO 40 lone 3 81 - 3 - Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 3 out of 24 assignments used, quality = 0.93: H ALA 116 + HG2 PRO 358 OK 62 97 - 64 - ~8257=8, ~2138=7...(20) H ALA 116 + HG2 PRO 58 OK 62 97 - 64 - ~8257=7, ~2138=7...(19) H GLN 59 + HG2 PRO 358 OK 53 98 - 55 - 832/2.3=13, 3.6/2159=9...(10) H GLN 59 - HG2 PRO 58 OK 18 98 - 18 - 832/2.3=5, 834/2.3=4...(4) H LEU 89 - HG2 PRO 358 OK 15 95 - 16 - 2176/2.3=2, 2164/2.3=2...(7) H LEU 89 - HG2 PRO 58 OK 15 95 - 16 - 2176/2.3=2, 2164/2.3=2...(7) H LEU 68 - HG2 PRO 358 OK 14 89 - 15 - 2181/2.3=2, 2172/2.3=2...(7) H LEU 68 - HG2 PRO 58 OK 14 89 - 15 - 2181/2.3=2, 2172/2.3=2...(7) H GLN 101 - HG2 PRO 358 lone 8 99 - 8 - 2176/2.3=1, 2172/2.3=1 H GLN 101 - HG2 PRO 58 lone 8 99 - 8 - 2176/2.3=1, 2164/2.3=1 H ALA 116 - HG2 PRO 340 lone 6 98 - 6 - 1563/1.8=2 H ALA 116 - HG2 PRO 40 lone 6 98 - 6 - 1563/1.8=2 H GLN 59 - HG2 PRO 340 lone 5 99 - 5 - 1563/1.8=1 H GLN 59 - HG2 PRO 40 lone 5 99 - 5 - H LEU 68 - HG2 PRO 40 lone 5 90 - 6 - 1563/1.8=2 H LEU 68 - HG2 PRO 340 lone 5 90 - 6 - 1563/1.8=2 H LEU 89 - HG2 PRO 340 lone 4 97 - 4 - H LEU 89 - HG2 PRO 40 lone 3 97 - 3 - H GLY 127 - HG2 PRO 358 lone 3 98 - 3 - H GLY 127 - HG2 PRO 58 lone 3 98 - 3 - H GLN 101 - HG2 PRO 340 lone 1 100 - 1 - H GLN 101 - HG2 PRO 40 lone 1 100 - 1 - H GLY 127 - HG2 PRO 340 lone 1 99 - 1 - H GLY 127 - HG2 PRO 40 lone 1 99 - 1 - Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 2 out of 4 assignments used, quality = 0.96: QE TYR 52 + HG2 PRO 358 OK 81 96 - 84 - 2160/2.3=20, 2168/2.3=20...(23) QE TYR 52 + HG2 PRO 58 OK 80 96 - 84 - 2160/2.3=20, 2168/2.3=20...(22) QE TYR 52 - HG2 PRO 340 lone 8 97 - 8 - QE TYR 52 - HG2 PRO 40 lone 8 97 - 8 - Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.96: QE TYR 52 + HD2 PRO 358 OK 80 92 - 87 - 2160/1.8=22, 46/3.6=18...(23) QE TYR 52 + HD2 PRO 58 OK 80 92 - 87 - 2160/1.8=22, 46/3.6=18...(23) Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 3 out of 14 assignments used, quality = 0.94: H ALA 116 + HD2 PRO 358 OK 65 99 - 66 - ~8257=7, ~2138=7...(20) H ALA 116 + HD2 PRO 58 OK 65 99 - 65 - ~8257=7, ~2138=7...(20) H GLN 59 + HD2 PRO 358 OK 51 78 - 65 - 832=12, 836/2.3=12...(16) H LEU 68 - HD2 PRO 358 OK 26 100 - 26 - 4.5/2145=4, 2164/1.8=2...(12) H LEU 68 - HD2 PRO 58 OK 26 100 - 26 - 4.5/2145=4, 2164/1.8=2...(12) H GLN 59 - HD2 PRO 58 OK 22 78 - 29 - 832=5, 170/3.7=5...(8) H LEU 89 - HD2 PRO 358 OK 16 100 - 15 - 2164/1.8=2, 4.1/3151=2...(5) H LEU 89 - HD2 PRO 58 OK 15 100 - 15 - 2164/1.8=2, 4.1/3151=2...(5) H GLN 101 - HD2 PRO 358 lone 8 92 - 9 - 2164/1.8=1, 2176/3.0=1 H GLN 101 - HD2 PRO 58 lone 8 92 - 9 - 2164/1.8=1, 2176/3.0=1 H GLY 127 - HD2 PRO 358 lone 5 78 - 7 - 3.6/2148=2 H GLY 127 - HD2 PRO 58 lone 5 78 - 7 - 3.6/2148=2 H SER 79 - HD2 PRO 358 lone 3 60 - 5 - H SER 79 - HD2 PRO 58 lone 3 60 - 5 - Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 5 out of 12 assignments used, quality = 0.94: HA THR 56 + HA GLU 54 OK 59 100 - 59 - 2106/4.5=14, 3.0/2186=12...(13) HA THR 56 + HA GLU 354 OK 56 100 - 56 - 3.0/2186=11, 2111=11...(14) HA GLU 53 + HA GLU 54 OK 39 87 - 45 - 721/2.9=16, 3.4/2085=7...(10) HA ALA 55 + HA GLU 354 OK 28 63 - 46 - 3.6/2186=10, 2126/3.6=7...(13) HA ALA 55 + HA GLU 54 OK 27 63 - 42 - 3.6/2186=11, ~808=8...(9) HA GLU 53 - HA GLU 354 OK 26 87 - 30 - 3.4/2085=5, 3.6/2187=5...(9) HA GLU 60 - HA GLU 354 poor 7 63 - 12 - 3.0/859=3, 8132/2.9=2...(4) HA GLU 60 - HA GLU 54 poor 7 63 - 12 - 3.0/859=3, 8132/2.9=2...(4) HA ALA 117 - HA GLU 354 lone 5 97 - 5 - 2.9/575=1 HA ALA 117 - HA GLU 54 lone 5 97 - 5 - 2.9/575=1 HA3 GLY 110 - HA GLU 54 lone 2 60 - 3 - HA3 GLY 110 - HA GLU 354 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 = 0.78: QE TYR 52 + HA GLU 54 OK 54 100 - 54 - 2.2/2184=12, 2190/3.4=10...(11) QE TYR 52 + HA GLU 354 OK 53 100 - 53 - 2.2/2184=12, 2190/3.4=10...(11) Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.61 A): 2 out of 2 assignments used, quality = 0.91: QD TYR 52 + HA GLU 54 OK 70 100 - 70 - 2.2/2183=23, 2191/3.4=11...(18) QD TYR 52 + HA GLU 354 OK 70 100 - 70 - 2.2/2183=22, 2191/3.4=11...(18) Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 2 out of 10 assignments used, quality = 0.83: H GLY 57 + HA GLU 54 OK 60 100 - 60 - 826/4.5=15, 4.7/2186=10...(13) H GLY 57 + HA GLU 354 OK 57 100 - 57 - 826/5.0=12, 159/2.9=9...(14) H ALA 95 - HA GLU 54 lone 4 100 - 4 - H ALA 95 - HA GLU 354 lone 4 100 - 4 - HE21 GLN 59 - HA GLU 54 lone 3 100 - 3 - HE21 GLN 59 - HA GLU 354 lone 3 100 - 3 - HE21 GLN 101 - HA GLU 54 lone 2 100 - 2 - HE21 GLN 101 - HA GLU 354 lone 2 100 - 2 - H LEU 122 - HA GLU 354 lone 2 63 - 3 - H LEU 122 - HA GLU 54 lone 2 63 - 3 - Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 4 out of 6 assignments used, quality = 0.90: H THR 56 + HA GLU 54 OK 66 99 - 66 - 154/3.6=21, 817/4.5=20...(12) H THR 56 + HA GLU 354 OK 61 99 - 62 - 154/3.6=15, 813=12...(14) H HIS 51 + HA GLU 54 OK 13 90 - 14 - 153/3.6=3, 786/3.4=2...(5) H HIS 51 + HA GLU 354 OK 13 90 - 14 - 153/3.6=3, 786/3.4=2...(5) H ALA 63 - HA GLU 54 lone 6 85 - 7 - 1707/4.5=1, 153/3.6=1 H ALA 63 - HA GLU 354 lone 5 85 - 6 - 153/3.6=1, 1707/5.0=1 Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 2 out of 8 assignments used, quality = 0.99: H GLU 54 + HA GLU 54 OK 98 98 - 100 - 2.9=100 H ALA 55 + HA GLU 54 OK 63 63 - 100 - 3.6=100 H GLU 54 - HA GLU 354 OK 43 98 - 44 - 711=6, 3.3/100=6...(19) H GLU 53 - HA GLU 54 OK 29 83 - 35 - 4.7/2184=8, ~721=5...(11) H GLU 53 - HA GLU 354 OK 23 83 - 28 - 4.7/2184=8, 4.4/2085=3...(12) H ALA 55 - HA GLU 354 OK 22 63 - 35 - 4.6/2186=6, 4.0/100=5...(12) H ARG 44 - HA GLU 54 lone 4 100 - 4 - H ARG 44 - HA GLU 354 lone 4 100 - 4 - Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 2 out of 44 assignments used, quality = 0.90: HA GLU 54 + QG GLU 54 OK 84 100 - 84 - 3.4=81, 2.9/2192=7...(5) HA GLU 54 + QG GLU 354 OK 34 100 - 34 - 101=7, 100/2.1=6...(14) HD3 PRO 58 - HG3 GLU 414 OK 17 89 - 19 - 1.8/1446=2, ~1444=2...(10) HA2 GLY 110 - HG3 GLU 414 OK 16 94 - 17 - 3.6/3863=5, 3.0/3866=3...(7) HD3 PRO 58 - HG3 GLU 114 OK 16 89 - 18 - 1.8/1446=2, ~1444=2...(10) HA2 GLY 110 - HG3 GLU 114 OK 16 94 - 17 - 3.6/3863=5, 3.0/3866=3...(7) HD3 PRO 58 - QG GLU 354 OK 14 90 - 15 - 102/2.1=2, 1.8/1446=1...(5) HD3 PRO 58 - QG GLU 54 OK 14 90 - 15 - 102/2.1=2, 1.8/1446=1...(5) HD2 PRO 97 - QG GLU 354 OK 11 95 - 11 - 102/2.1=2 HD2 PRO 97 - QG GLU 54 OK 11 95 - 11 - 102/2.1=2 HD3 PRO 112 - HG3 GLU 414 lone 6 69 - 8 - 4.8/3863=4, 3.6/3741=2 HD3 PRO 98 - QG GLU 354 lone 6 100 - 6 - HD3 PRO 112 - HG3 GLU 114 lone 6 69 - 8 - 4.8/3863=4, 3.6/3741=2 HD3 PRO 98 - QG GLU 54 lone 5 100 - 6 - HD2 PRO 40 - QG GLU 354 lone 5 93 - 5 - HD2 PRO 40 - QG GLU 54 lone 5 93 - 5 - HD2 PRO 97 - HG3 GLU 414 lone 3 93 - 3 - 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 - HD2 PRO 40 - HG3 GLU 414 lone 3 92 - 3 - HD2 PRO 40 - HG3 GLU 114 lone 2 92 - 3 - HA GLU 81 - QG GLU 54 lone 2 100 - 2 - HA GLU 81 - QG GLU 354 lone 2 100 - 2 - HA GLU 81 - HG3 GLU 414 lone 2 99 - 2 - HA GLU 81 - HG3 GLU 114 lone 2 99 - 2 - QA GLY 128 - HG3 GLU 114 lone 2 98 - 2 - HD3 PRO 98 - HG3 GLU 414 lone 1 99 - 1 - QA GLY 128 - HG3 GLU 414 lone 1 98 - 1 - HD3 PRO 98 - HG3 GLU 114 lone 1 99 - 1 - HA2 GLY 110 - QG GLU 354 lone 1 96 - 1 - HA2 GLY 110 - QG GLU 54 lone 1 96 - 1 - HD3 PRO 112 - QG GLU 354 lone 1 71 - 1 - HD3 PRO 112 - QG GLU 54 lone 1 71 - 1 - HA ARG 48 - QG GLU 354 lone 1 100 - 1 - HA ARG 48 - QG GLU 54 lone 1 100 - 1 - HD2 PRO 126 - QG GLU 354 lone 1 98 - 1 - HD2 PRO 126 - QG GLU 54 lone 1 98 - 1 - 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 354 lone 0 99 - 0 - QA GLY 128 - QG GLU 54 lone 0 99 - 0 - HA ARG 48 - HG3 GLU 414 lone 0 99 - 0 - HA ARG 48 - HG3 GLU 114 lone 0 99 - 0 - 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 18 100 - 18 - 104=5, 2.5/101=2...(8) HB3 PRO 97 - QG GLU 354 lone 5 96 - 5 - HB3 PRO 97 - QG GLU 54 lone 5 96 - 5 - HB2 GLU 113 - HG3 GLU 114 lone 4 98 - 4 - 4.2/3864=3, 4.0/3866=1 HB2 GLU 113 - HG3 GLU 414 lone 4 98 - 4 - 4.2/3864=2, 4.0/3866=1 HB2 GLU 41 - HG3 GLU 414 lone 2 58 - 3 - HB2 GLU 41 - HG3 GLU 114 lone 2 58 - 3 - HB3 GLU 60 - HG3 GLU 414 lone 1 85 - 2 - HB3 GLU 60 - HG3 GLU 114 lone 1 85 - 2 - HB3 GLU 60 - QG GLU 354 lone 1 87 - 2 - HB3 GLU 60 - QG GLU 54 lone 1 87 - 2 - QB GLN 82 - HG3 GLU 114 lone 1 71 - 2 - QB GLN 82 - HG3 GLU 414 lone 1 71 - 2 - QB GLU 54 - HG3 GLU 414 lone 1 99 - 1 - QB GLU 54 - HG3 GLU 114 lone 1 99 - 1 - HB2 GLU 81 - QG GLU 354 lone 1 98 - 1 - HB2 GLU 81 - QG GLU 54 lone 1 98 - 1 - HB3 PRO 97 - HG3 GLU 414 lone 1 94 - 1 - HB3 PRO 97 - HG3 GLU 114 lone 1 94 - 1 - HB2 GLU 81 - HG3 GLU 414 lone 1 97 - 1 - HB2 GLU 81 - HG3 GLU 114 lone 1 97 - 1 - HG LEU 93 - HG3 GLU 414 lone 1 66 - 1 - HG LEU 93 - HG3 GLU 114 lone 1 66 - 1 - QG PRO 38 - QG GLU 54 lone 1 76 - 1 - QG PRO 38 - QG GLU 354 lone 1 76 - 1 - HB2 GLU 113 - QG GLU 354 lone 1 99 - 1 - HB2 GLU 113 - QG GLU 54 lone 1 99 - 1 - HG LEU 68 - QG GLU 54 lone 0 89 - 0 - HG LEU 68 - QG GLU 354 lone 0 89 - 0 - QG PRO 38 - HG3 GLU 414 lone 0 74 - 0 - QG PRO 38 - HG3 GLU 114 lone 0 74 - 0 - QB GLN 82 - QG GLU 54 lone 0 73 - 0 - QB GLN 82 - QG GLU 354 lone 0 73 - 0 - HG LEU 93 - QG GLU 354 lone 0 68 - 0 - HG LEU 93 - QG GLU 54 lone 0 68 - 0 - HG LEU 68 - HG3 GLU 114 lone 0 87 - 0 - HG LEU 68 - HG3 GLU 414 lone 0 87 - 0 - HB2 ARG 103 - QG GLU 354 lone 0 65 - 0 - HB2 ARG 103 - QG GLU 54 lone 0 65 - 0 - HB2 GLU 41 - QG GLU 354 lone 0 60 - 0 - HB2 GLU 41 - QG GLU 54 lone 0 60 - 0 - QB GLU 99 - QG GLU 354 lone 0 76 - 0 - QB GLU 99 - QG GLU 54 lone 0 76 - 0 - HB2 ARG 103 - HG3 GLU 114 lone 0 64 - 0 - HB2 ARG 103 - HG3 GLU 414 lone 0 64 - 0 - QB GLU 99 - HG3 GLU 414 lone 0 74 - 0 - QB GLU 99 - HG3 GLU 114 lone 0 74 - 0 - Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 3.92 A): 4 out of 4 assignments used, quality = 0.79: QE TYR 52 + QG GLU 354 OK 48 100 - 48 - 2183/3.4=14, 2.2/2191=12...(8) QE TYR 52 + QG GLU 54 OK 48 100 - 48 - 2183/3.4=14, 2.2/2191=12...(8) QE TYR 52 + HG3 GLU 114 OK 11 99 - 11 - 2.2/2191=3, 230/1.8=2...(4) QE TYR 52 + HG3 GLU 414 OK 11 99 - 11 - 2.2/2191=3, 230/1.8=2...(4) Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 4 out of 4 assignments used, quality = 0.79: QD TYR 52 + QG GLU 54 OK 48 90 - 53 - 2.2/2190=17, 2184/3.4=12...(11) QD TYR 52 + QG GLU 354 OK 48 90 - 53 - 2.2/2190=17, 2184/3.4=12...(11) QD TYR 52 + HG3 GLU 114 OK 11 89 - 12 - 2.2/2190=4, ~230=2 QD TYR 52 + HG3 GLU 414 OK 11 89 - 12 - 2.2/2190=4, ~230=2 Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 6 out of 16 assignments used, quality = 0.91: H GLU 54 + QG GLU 54 OK 63 96 - 66 - 4.4=57, 2.9/101=12, 4.6/809=5 H ALA 55 + QG GLU 54 OK 51 71 - 72 - 4.3=62, 3.6/101=10...(6) H GLU 54 + QG GLU 354 OK 26 96 - 27 - 713/2.1=6, 2.9/101=5...(8) H ALA 55 + QG GLU 354 OK 16 71 - 22 - 3.6/101=4, 809=3...(9) H GLU 53 + QG GLU 54 OK 14 76 - 18 - 4.7/2191=6, 4.6/1344=4...(6) H GLU 53 + QG GLU 354 OK 11 76 - 15 - 4.7/2191=6, 2187/3.4=2...(5) H ARG 44 - QG GLU 54 lone 2 100 - 2 - H ARG 44 - QG GLU 354 lone 2 100 - 2 - H GLU 53 - HG3 GLU 414 lone 2 74 - 3 - 4.7/2191=1 H GLU 53 - HG3 GLU 114 lone 2 74 - 3 - 4.7/2191=1 H GLU 54 - HG3 GLU 414 lone 2 94 - 2 - H GLU 54 - HG3 GLU 114 lone 2 94 - 2 - H ARG 44 - HG3 GLU 114 lone 1 99 - 1 - H ARG 44 - HG3 GLU 414 lone 1 99 - 1 - 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 = 0.89: QE TYR 52 + QB GLU 54 OK 67 99 - 68 - 2183/2.5=23, 2190/2.1=19...(11) QE TYR 52 + QB GLU 354 OK 67 99 - 67 - 2183/2.5=23, 2190/2.1=19...(12) Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 8 assignments used, quality = 0.98: H GLU 54 + QB GLU 54 OK 96 96 - 100 - 3.3=100 H ALA 55 + QB GLU 54 OK 58 71 - 82 - 4.0=78, 2192/2.1=9...(6) H GLU 54 - QB GLU 354 OK 36 96 - 38 - 713=8, 2.9/100=6...(16) H ALA 55 - QB GLU 354 OK 20 71 - 29 - 3.6/100=5, 808=5...(11) H GLU 53 - QB GLU 54 OK 15 76 - 20 - ~721=4, ~718=4...(7) H GLU 53 - QB GLU 354 OK 11 76 - 15 - 4.6/713=3, 2187/2.5=2...(7) H ARG 44 - QB GLU 54 lone 3 100 - 3 - H ARG 44 - QB GLU 354 lone 3 100 - 3 - Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.69 A): 2 out of 16 assignments used, quality = 0.94: QD2 LEU 62 + HA GLN 359 OK 76 100 - 77 - 2.1/2196=17, ~8308=10...(22) QD2 LEU 62 + HA GLN 59 OK 76 100 - 76 - 2.1/2196=17, ~8308=10...(23) QD1 LEU 73 - HA GLN 359 OK 24 98 - 24 - 3.1/2197=5, 3.1/2197=3...(8) QD1 LEU 73 - HA GLN 59 OK 23 98 - 23 - 3.1/2197=5, 3.1/2197=3...(7) HB3 ARG 44 - HA ARG 346 poor 10 57 - 17 - ~1847=8, ~663=7, 4.6/2215=2 HB3 ARG 44 - HA ARG 46 poor 9 57 - 16 - ~1847=7, ~663=7, 4.6/2215=2 QD2 LEU 62 - HA ARG 46 poor 9 57 - 15 - ~667=3, 2.1/2196=2...(4) QD2 LEU 62 - HA ARG 346 poor 9 57 - 15 - ~667=2, ~1872=2...(4) QD1 LEU 73 - HA ARG 46 lone 5 54 - 9 - 1927/2.9=2, ~668=1, ~1788=1 QD1 LEU 73 - HA ARG 346 lone 5 54 - 9 - 1927/3.0=2, ~1788=1, ~668=1 HB3 ARG 44 - HA GLN 359 lone 4 100 - 4 - HB3 ARG 44 - HA GLN 59 lone 4 100 - 4 - ?HB3 LEU 73 - HA GLN 59 lone 0 41 - 1 - ?HB3 LEU 73 - HA GLN 359 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): 4 out of 8 assignments used, quality = 0.91: QD1 LEU 62 + HA GLN 359 OK 66 99 - 67 - 8308/3.0=12, 2.1/2195=8...(20) QD1 LEU 62 + HA GLN 59 OK 65 99 - 66 - 8308/2.9=12, 2.1/2195=8...(20) ?HB3 LEU 73 + HA GLN 359 OK 12 69 - 18 - 2207/3.7=3, 2208/3.7=3...(5) ?HB3 LEU 73 + HA GLN 59 OK 12 69 - 17 - 2207/3.8=3, 2208/3.8=3...(5) QD1 LEU 62 - HA ARG 46 poor 6 56 - 11 - ~667=2, ~1872=1 QD1 LEU 62 - HA ARG 346 poor 6 56 - 11 - ~667=2, ~1872=1 ?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): 8 out of 20 assignments used, quality = 0.81: QB ALA 116 + HA GLN 359 OK 24 60 - 40 - 2205/3.7=5, 2206/3.7=5...(16) HB2 LEU 73 + HA GLN 359 OK 23 85 - 27 - 2205/3.7=4, 2206/3.7=4...(12) QB ALA 116 + HA GLN 59 OK 23 60 - 38 - 2205/3.8=4, 2206/3.8=4...(15) HB2 LEU 73 + HA GLN 59 OK 21 85 - 25 - 2206/3.8=3, 2205/3.8=3...(13) QG2 THR 56 + HA GLN 359 OK 16 99 - 17 - 1776/3.6=9, ~2120=1...(4) QG2 THR 56 + HA GLN 59 OK 16 99 - 17 - 1776/3.6=8, 2205/3.8=1...(4) ?HB3 LEU 73 + HA GLN 59 OK 14 90 - 15 - 865/3.6=4, 2206/3.8=3...(6) ?HB3 LEU 73 + HA GLN 359 OK 13 90 - 15 - 865/3.6=4, 2205/3.7=2...(6) HG3 GLN 91 - HA GLN 59 lone 6 100 - 6 - HG3 GLN 91 - HA GLN 359 lone 6 100 - 6 - HB2 LEU 73 - HA ARG 46 lone 3 43 - 6 - ~668=1 HB2 LEU 73 - HA ARG 346 lone 2 43 - 6 - ~668=1 QG2 THR 56 - HA ARG 346 lone 1 56 - 2 - QG2 THR 56 - HA ARG 46 lone 1 56 - 2 - HG3 GLN 91 - HA ARG 346 lone 1 58 - 2 - HG3 GLN 91 - HA ARG 46 lone 1 58 - 1 - QB ALA 116 - HA ARG 346 lone 0 28 - 2 - QB ALA 116 - HA ARG 46 lone 0 28 - 2 - ?HB3 LEU 73 - HA ARG 346 lone 0 47 - 1 - ?HB3 LEU 73 - HA ARG 46 lone 0 47 - 1 - Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 4 out of 60 assignments used, quality = 0.85: HB2 LEU 62 + HA GLN 359 OK 51 99 - 52 - 3.1/2196=10, 3.1/2195=6...(19) HB2 LEU 62 + HA GLN 59 OK 51 99 - 51 - 3.1/2196=10, 3.1/2195=6...(19) HB2 LEU 45 + HA ARG 46 OK 23 57 - 40 - 665/2.9=9, ~667=8...(10) HB2 LEU 45 + HA ARG 346 OK 20 57 - 35 - 665/3.0=6, ~667=6...(13) HB2 LEU 45 - HA GLN 359 lone 6 100 - 6 - HB2 LEU 45 - HA GLN 59 lone 6 100 - 6 - QB LEU 84 - HA GLN 59 lone 6 100 - 6 - 2.3/8318=2 HB2 LEU 62 - HA ARG 46 poor 6 56 - 11 - 1872/2.9=2, ~667=1, 3.1/2196=1 QB LEU 84 - HA GLN 359 lone 6 100 - 6 - 2.3/8318=2 HB2 LEU 62 - HA ARG 346 poor 6 56 - 10 - 1872/3.0=2, ~667=1 QB LEU 84 - HA ARG 46 lone 5 57 - 9 - ~8320=3, 665/2.9=3, ~671=2 QB LEU 84 - HA ARG 346 lone 5 57 - 8 - ~8320=3, 665/3.0=2, ~671=2 HG LEU 89 - HA GLN 359 lone 5 63 - 7 - HG LEU 89 - HA GLN 59 lone 4 63 - 7 - QD LYS 80 - HA GLN 359 lone 4 87 - 4 - QD LYS 80 - HA GLN 59 lone 4 87 - 4 - HG3 PRO 109 - HA GLN 359 lone 4 97 - 4 - HG3 PRO 109 - HA GLN 59 lone 4 97 - 4 - QB ARG 48 - HA GLN 359 lone 4 76 - 5 - ~2001=2, 1992/3.0=2 HG3 ARG 103 - HA ARG 346 lone 3 47 - 7 - QB ARG 48 - HA GLN 59 lone 3 76 - 4 - ~2001=2, 1992/2.9=2 HG3 ARG 103 - HA ARG 46 lone 3 47 - 7 - QE MET 83 - HA GLN 359 lone 3 93 - 3 - QE MET 83 - HA GLN 59 lone 3 93 - 3 - HB2 LEU 86 - HA GLN 59 lone 2 100 - 2 - HB2 LEU 86 - HA GLN 359 lone 2 100 - 2 - HB2 LEU 86 - HA ARG 346 lone 2 57 - 3 - HB2 LEU 86 - HA ARG 46 lone 2 57 - 3 - HG2 ARG 78 - HA GLN 59 lone 1 98 - 1 - HG2 ARG 78 - HA GLN 359 lone 1 98 - 1 - HG2 ARG 70 - HA GLN 359 lone 1 92 - 1 - HG2 ARG 70 - HA GLN 59 lone 1 92 - 1 - HG LEU 89 - HA ARG 346 lone 1 29 - 4 - QD LYS 80 - HA ARG 46 lone 1 44 - 2 - HG LEU 89 - HA ARG 46 lone 1 29 - 4 - QD LYS 80 - HA ARG 346 lone 1 44 - 2 - HB2 ARG 108 - HA GLN 359 lone 1 100 - 1 - HB2 ARG 108 - HA GLN 59 lone 1 100 - 1 - HG3 ARG 103 - HA GLN 359 lone 1 90 - 1 - HG3 ARG 123 - HA GLN 359 lone 1 99 - 1 - HG3 ARG 103 - HA GLN 59 lone 1 90 - 1 - HG3 ARG 123 - HA GLN 59 lone 1 99 - 1 - QE MET 83 - HA ARG 46 lone 1 49 - 2 - QE MET 83 - HA ARG 346 lone 1 49 - 2 - HB2 ARG 108 - HA ARG 346 lone 1 57 - 1 - HB2 ARG 108 - HA ARG 46 lone 1 57 - 1 - HG2 ARG 70 - HA ARG 46 lone 1 48 - 2 - HG2 ARG 70 - HA ARG 346 lone 1 48 - 1 - QB ARG 48 - HA ARG 46 lone 1 37 - 2 - QB ARG 48 - HA ARG 346 lone 1 37 - 2 - HG2 ARG 78 - HA ARG 346 lone 1 54 - 1 - HG2 ARG 78 - HA ARG 46 lone 1 54 - 1 - HG3 PRO 109 - HA ARG 46 lone 0 53 - 1 - HG3 PRO 109 - HA ARG 346 lone 0 53 - 1 - HG3 ARG 123 - HA ARG 346 lone 0 56 - 1 - HG3 ARG 123 - HA ARG 46 lone 0 56 - 1 - ?HB3 LEU 73 - HA GLN 359 lone 0 28 - 0 - ?HB3 LEU 73 - HA GLN 59 lone 0 28 - 0 - ?HB3 LEU 73 - HA ARG 346 lone 0 12 - 0 - ?HB3 LEU 73 - HA ARG 46 lone 0 12 - 0 - Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 6 out of 36 assignments used, quality = 0.86: QD ARG 46 + HA ARG 46 OK 57 57 - 100 - 4.4=100 QD ARG 46 + HA ARG 346 OK 41 57 - 72 - 1968/3.4=13, 1962/3.0=12...(13) HA LEU 73 + HA GLN 359 OK 17 93 - 18 - 2.9/2197=5, 2.9/2197=3...(7) HA LEU 73 + HA GLN 59 OK 16 93 - 17 - 2.9/2197=5, 2.9/2197=3...(6) HB2 PHE 47 + HA ARG 346 OK 10 36 - 29 - 1971/3.6=8, ~662=7...(7) HB2 PHE 47 + HA ARG 46 OK 10 36 - 28 - ~662=8, 674/3.6=7...(7) HB2 PHE 50 - HA GLN 359 lone 6 97 - 7 - 2.4/83=3 HB2 PHE 50 - HA GLN 59 lone 6 97 - 7 - 2.4/83=3 HB2 PHE 50 - HA ARG 346 poor 6 53 - 11 - 2.4/83=3, 661/3.0=1, ~277=1 HB2 PHE 50 - HA ARG 46 poor 6 53 - 10 - 2.4/83=3, 661/2.9=1, ~277=1 QD ARG 103 - HA ARG 346 lone 5 57 - 9 - 1962/3.0=2, 1964/3.4=1...(4) QD ARG 103 - HA ARG 46 lone 5 57 - 9 - 1962/2.9=2, 1964/3.3=1 HD3 PRO 97 - HA GLN 359 lone 5 95 - 5 - ~834=1 HD3 PRO 97 - HA GLN 59 lone 4 95 - 5 - ~834=1 HA LEU 73 - HA ARG 46 lone 3 49 - 6 - 661/2.9=1, ~668=1 HA LEU 73 - HA ARG 346 lone 3 49 - 6 - 661/3.0=1, ~668=1 HB2 PHE 47 - HA GLN 359 lone 2 73 - 3 - HB2 PHE 47 - HA GLN 59 lone 2 73 - 3 - HD3 PRO 97 - HA ARG 346 lone 1 50 - 3 - HD3 PRO 97 - HA ARG 46 lone 1 50 - 2 - HD2 ARG 70 - HA GLN 359 lone 1 81 - 2 - HD2 ARG 70 - HA GLN 59 lone 1 81 - 2 - HD2 ARG 108 - HA ARG 346 lone 1 39 - 3 - HD2 ARG 108 - HA ARG 46 lone 1 39 - 3 - QD ARG 46 - HA GLN 359 lone 1 100 - 1 - QD ARG 46 - HA GLN 59 lone 1 100 - 1 - QD ARG 103 - HA GLN 359 lone 1 100 - 1 - QD ARG 103 - HA GLN 59 lone 1 100 - 1 - HD2 ARG 70 - HA ARG 46 lone 1 40 - 2 - HD2 ARG 70 - HA ARG 346 lone 1 40 - 2 - HD2 ARG 108 - HA GLN 359 lone 1 78 - 1 - HD2 ARG 108 - HA GLN 59 lone 1 78 - 1 - QD ARG 124 - HA GLN 359 lone 0 63 - 1 - QD ARG 124 - HA GLN 59 lone 0 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 59 100 - 59 - 2202=13, 1.8/132=11...(23) HG2 GLU 113 - QB GLN 59 lone 5 83 - 5 - ~836=2 HG2 GLU 113 - QB GLN 359 lone 5 83 - 5 - ~836=2 QG GLN 107 - QB GLN 59 lone 3 99 - 3 - QB GLU 90 - QB GLN 359 lone 3 68 - 4 - QG GLN 107 - QB GLN 359 lone 3 99 - 3 - QB GLU 90 - QB GLN 59 lone 3 68 - 4 - 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 59 100 - 59 - 132=13, 2200/1.8=10...(28) HB2 PRO 112 - HG2 GLN 359 lone 7 95 - 8 - HB2 PRO 112 - HG2 GLN 59 lone 7 95 - 7 - HB2 GLU 60 - HG2 GLN 59 lone 6 92 - 7 - 4.0/2224=5 QB GLN 105 - HG2 GLN 359 lone 5 90 - 6 - HB2 GLU 60 - HG2 GLN 359 lone 5 92 - 5 - 4.0/2224=2 QB GLN 105 - HG2 GLN 59 lone 5 90 - 5 - HB2 LEU 118 - HG2 GLN 359 lone 4 97 - 4 - HG3 PRO 97 - HG2 GLN 359 lone 3 97 - 3 - QB GLU 114 - HG2 GLN 359 lone 2 100 - 2 - QB GLU 67 - HG2 GLN 359 lone 2 97 - 2 - QB GLU 114 - HG2 GLN 59 lone 2 100 - 2 - QB GLU 67 - HG2 GLN 59 lone 2 97 - 2 - HB2 LEU 118 - HG2 GLN 59 lone 2 97 - 2 - HG3 PRO 98 - HG2 GLN 359 lone 2 98 - 2 - HG3 PRO 97 - HG2 GLN 59 lone 1 97 - 1 - HG3 PRO 98 - HG2 GLN 59 lone 1 98 - 1 - HG3 PRO 40 - HG2 GLN 359 lone 1 100 - 1 - HG2 PRO 109 - HG2 GLN 59 lone 1 100 - 1 - QG GLU 90 - HG2 GLN 359 lone 1 60 - 2 - HG2 PRO 109 - HG2 GLN 359 lone 1 100 - 1 - HG3 PRO 40 - HG2 GLN 59 lone 1 100 - 1 - QG GLU 90 - HG2 GLN 59 lone 1 60 - 1 - QB GLU 85 - HG2 GLN 359 lone 1 96 - 1 - QB GLU 85 - HG2 GLN 59 lone 1 96 - 1 - QB PRO 75 - HG2 GLN 359 lone 0 78 - 0 - QB PRO 75 - HG2 GLN 59 lone 0 78 - 0 - 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 56 100 - 56 - 2200=12, 132/1.8=9...(29) HB2 PRO 112 - HG3 GLN 359 lone 6 95 - 7 - HB2 GLU 60 - HG3 GLN 59 lone 6 92 - 7 - 4.0/2220=5 HB2 PRO 112 - HG3 GLN 59 lone 6 95 - 6 - HB2 LEU 118 - HG3 GLN 359 lone 5 97 - 5 - QB GLN 105 - HG3 GLN 359 lone 5 90 - 5 - HB2 GLU 60 - HG3 GLN 359 lone 5 92 - 5 - 4.0/2220=2 QB GLN 105 - HG3 GLN 59 lone 4 90 - 5 - HG3 PRO 97 - HG3 GLN 359 lone 3 97 - 3 - HB2 LEU 118 - HG3 GLN 59 lone 3 97 - 3 - QB GLU 114 - HG3 GLN 359 lone 2 100 - 2 - QB GLU 67 - HG3 GLN 359 lone 2 97 - 2 - QB GLU 67 - HG3 GLN 59 lone 2 97 - 2 - QB GLU 114 - HG3 GLN 59 lone 2 100 - 2 - HG3 PRO 98 - HG3 GLN 359 lone 2 98 - 2 - HG3 PRO 97 - HG3 GLN 59 lone 1 97 - 1 - HG2 PRO 109 - HG3 GLN 59 lone 1 100 - 1 - HG2 PRO 109 - HG3 GLN 359 lone 1 100 - 1 - HG3 PRO 98 - HG3 GLN 59 lone 1 98 - 1 - HG3 PRO 40 - HG3 GLN 359 lone 1 100 - 1 - QG GLU 90 - HG3 GLN 359 lone 1 60 - 2 - HG3 PRO 40 - HG3 GLN 59 lone 1 100 - 1 - QB GLU 85 - HG3 GLN 359 lone 1 96 - 1 - QB GLU 85 - HG3 GLN 59 lone 1 96 - 1 - QG GLU 90 - HG3 GLN 59 lone 1 60 - 1 - QB PRO 75 - HG3 GLN 359 lone 0 78 - 0 - QB PRO 75 - HG3 GLN 59 lone 0 78 - 0 - Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.42 A): 2 out of 24 assignments used, quality = 0.95: HA GLN 59 + HG3 GLN 59 OK 86 100 - 86 - 3.8=75, 129/1.8=17...(10) HA GLN 59 + HG3 GLN 359 OK 65 100 - 66 - 1316=14, 129/1.8=11...(23) HA GLN 105 - HG3 GLN 359 lone 9 95 - 10 - 3.0/2220=2, 2204/1.8=1 HA GLN 105 - HG3 GLN 59 lone 8 95 - 9 - 3.0/2220=1, 2204/1.8=1 HA ALA 115 - HG3 GLN 359 poor 8 73 - 11 - 3.6/2219=4, 130/2.5=1, ~1687=1 HA LEU 89 - HG3 GLN 359 poor 8 71 - 11 - ~1129=1, 3.0/2219=1, 305=1 HA PRO 112 - HG3 GLN 359 lone 7 85 - 9 - 2204/1.8=1, 2.3/2202=1 HA GLN 91 - HG3 GLN 359 lone 7 98 - 7 - 1860/3.5=1, 2204/1.8=1 HA GLN 91 - HG3 GLN 59 lone 7 98 - 7 - 1860/3.5=1 HA PRO 112 - HG3 GLN 59 lone 7 85 - 8 - 2204/1.8=1 HA ALA 115 - HG3 GLN 59 lone 6 73 - 8 - 3.6/2219=2, 130/2.5=1 HA LEU 89 - HG3 GLN 59 lone 6 71 - 8 - ~1129=1, 3.0/2219=1 HA GLN 82 - HG3 GLN 59 lone 4 99 - 4 - HA GLN 82 - HG3 GLN 359 lone 4 99 - 4 - QA GLY 106 - HG3 GLN 59 lone 4 98 - 4 - QA GLY 106 - HG3 GLN 359 lone 4 98 - 4 - QA GLY 127 - HG3 GLN 359 lone 2 99 - 2 - QA GLY 127 - HG3 GLN 59 lone 2 99 - 2 - HA GLN 71 - HG3 GLN 59 lone 1 87 - 2 - HA GLN 71 - HG3 GLN 359 lone 1 87 - 1 - QA GLY 121 - HG3 GLN 359 lone 1 90 - 1 - QA GLY 121 - HG3 GLN 59 lone 1 90 - 1 - HA ARG 46 - HG3 GLN 59 lone 1 83 - 1 - HA ARG 46 - HG3 GLN 359 lone 1 83 - 1 - Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.56 A): 2 out of 28 assignments used, quality = 0.96: HA GLN 59 + HG2 GLN 59 OK 89 97 - 92 - 3.8=85, 1316/1.8=16...(9) HA GLN 59 + HG2 GLN 359 OK 65 97 - 67 - 129=15, 2.5/132=12...(22) HA GLN 105 - HG2 GLN 359 OK 10 99 - 10 - 459/2.5=1, 2203/1.8=1...(4) HA PRO 112 - HG2 GLN 359 poor 10 93 - 11 - 2.3/2201=1, 2203/1.8=1 HA GLN 105 - HG2 GLN 59 lone 9 99 - 9 - 459/2.5=1, 2203/1.8=1 HA PRO 112 - HG2 GLN 59 lone 9 93 - 10 - 2.3/2201=1 HA GLN 91 - HG2 GLN 359 lone 8 100 - 8 - 1860/3.5=2, 2203/1.8=1 HA GLN 91 - HG2 GLN 59 lone 8 100 - 8 - 1860/3.5=2, 2203/1.8=1 HA ALA 115 - HG2 GLN 359 poor 7 60 - 12 - 3.6/2223=4, 130/2.5=1...(4) HA LEU 89 - HG2 GLN 359 poor 6 57 - 10 - 3.0/1129=3, 2203/1.8=1 HA PHE 92 - HG2 GLN 359 lone 5 65 - 8 - 3.7/2221=1, 3241/3.5=1 HA ALA 115 - HG2 GLN 59 lone 5 60 - 9 - 3.6/2223=3, 130/2.5=1 HA LEU 89 - HG2 GLN 59 lone 5 57 - 8 - 3.0/1129=2 QA GLY 106 - HG2 GLN 59 lone 4 93 - 4 - HA PHE 92 - HG2 GLN 59 lone 4 65 - 5 - HA GLN 82 - HG2 GLN 59 lone 3 95 - 3 - QA GLY 106 - HG2 GLN 359 lone 3 93 - 3 - HA GLN 82 - HG2 GLN 359 lone 3 95 - 3 - QA GLY 127 - HG2 GLN 359 lone 3 100 - 3 - QA GLY 127 - HG2 GLN 59 lone 2 100 - 2 - QA GLY 121 - HG2 GLN 359 lone 1 97 - 1 - QA GLY 121 - HG2 GLN 59 lone 1 97 - 1 - HA ARG 46 - HG2 GLN 59 lone 1 92 - 1 - HA GLN 71 - HG2 GLN 59 lone 1 95 - 1 - HA ARG 46 - HG2 GLN 359 lone 1 92 - 1 - HA GLN 71 - HG2 GLN 359 lone 1 95 - 1 - HB3 SER 111 - HG2 GLN 59 lone 1 63 - 1 - HB3 SER 111 - HG2 GLN 359 lone 1 63 - 1 - Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 8 out of 10 assignments used, quality = 0.90: QB ALA 116 + HG3 GLN 359 OK 46 85 - 54 - 1622=8, 2206/1.8=8...(20) QB ALA 116 + HG3 GLN 59 OK 38 85 - 45 - 1622=8, 2206/1.8=7...(15) HB2 LEU 73 + HG3 GLN 359 OK 34 98 - 34 - 2206/1.8=6, 850/3.5=4...(13) HB2 LEU 73 + HG3 GLN 59 OK 26 98 - 26 - 2206/1.8=5, 1.8/2207=4...(9) ?HB3 LEU 73 + HG3 GLN 59 OK 15 91 - 17 - 2206/1.8=4, 2197/3.8=3...(6) ?HB3 LEU 73 + HG3 GLN 359 OK 13 91 - 14 - 2206/1.8=3, 2197/3.7=3...(5) QG2 THR 56 + HG3 GLN 59 OK 13 89 - 14 - 1776/5.0=6, 2206/1.8=2...(5) QG2 THR 56 + HG3 GLN 359 OK 10 89 - 11 - 2197/3.7=2, 2206/1.8=2...(5) HG3 GLN 91 - HG3 GLN 59 lone 5 95 - 5 - HG3 GLN 91 - HG3 GLN 359 lone 4 95 - 5 - Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 7 out of 10 assignments used, quality = 0.90: QB ALA 116 + HG2 GLN 359 OK 45 85 - 53 - 1622/1.8=10, 850/3.5=8...(19) QB ALA 116 + HG2 GLN 59 OK 38 85 - 45 - 1622/1.8=9, 850/3.5=7...(14) HB2 LEU 73 + HG2 GLN 359 OK 35 98 - 35 - 2205/1.8=7, 850/3.5=5...(14) HB2 LEU 73 + HG2 GLN 59 OK 28 98 - 28 - 2205/1.8=5, 1.8/2208=4...(9) ?HB3 LEU 73 + HG2 GLN 59 OK 16 91 - 18 - 2205/1.8=4, 2197/3.8=3...(6) ?HB3 LEU 73 + HG2 GLN 359 OK 13 91 - 14 - 2205/1.8=3, 2197/3.7=3...(5) QG2 THR 56 + HG2 GLN 59 OK 13 89 - 14 - 1776/5.0=6, 2205/1.8=2...(5) QG2 THR 56 - HG2 GLN 359 poor 10 89 - 11 - 2197/3.7=2, 2205/1.8=2...(5) HG3 GLN 91 - HG2 GLN 59 lone 5 95 - 6 - HG3 GLN 91 - HG2 GLN 359 lone 5 95 - 5 - Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 4 out of 4 assignments used, quality = 0.77: QD1 LEU 62 + HG3 GLN 359 OK 45 68 - 66 - 2208/1.8=14, 852/3.5=11...(18) QD1 LEU 62 + HG3 GLN 59 OK 40 68 - 58 - 2208/1.8=13, 852/3.5=10...(15) ?HB3 LEU 73 + HG3 GLN 359 OK 17 72 - 23 - 2208/1.8=7, 852/3.5=5...(5) ?HB3 LEU 73 + HG3 GLN 59 OK 15 72 - 21 - 2208/1.8=6, 852/3.5=4...(6) Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 4 out of 4 assignments used, quality = 0.78: QD1 LEU 62 + HG2 GLN 359 OK 46 68 - 68 - 2207/1.8=16, 852/3.5=12...(19) QD1 LEU 62 + HG2 GLN 59 OK 42 68 - 61 - 2207/1.8=14, 852/3.5=10...(15) ?HB3 LEU 73 + HG2 GLN 359 OK 17 72 - 23 - 2207/1.8=7, 852/3.5=5...(5) ?HB3 LEU 73 + HG2 GLN 59 OK 16 72 - 22 - 2207/1.8=6, 852/3.5=5...(5) 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 55 100 - 56 - 833=9, 835/3.7=8...(18) H ALA 116 - HA GLN 359 OK 36 96 - 38 - 2211/2.5=5, 2.9/2197=4...(17) H ALA 116 - HA GLN 59 OK 34 96 - 35 - 2211/2.5=4, ~840=4...(16) H LEU 89 - HA GLN 359 OK 14 93 - 15 - 1129/3.7=2, 451=2...(4) H LEU 89 - HA GLN 59 OK 13 93 - 14 - 451=2, 1129/3.8=2...(4) H GLN 101 - HA GLN 359 lone 7 100 - 7 - 1129/3.7=2 H GLN 101 - HA GLN 59 lone 7 100 - 7 - 1129/3.8=1 H LEU 68 - HA GLN 359 lone 6 85 - 7 - H LEU 68 - HA GLN 59 lone 6 85 - 7 - H GLY 127 - HA GLN 359 lone 2 100 - 2 - H GLY 127 - HA GLN 59 lone 2 100 - 2 - H GLN 59 - HA ARG 46 lone 1 57 - 2 - H GLN 59 - HA ARG 346 lone 1 57 - 2 - H ALA 116 - HA ARG 46 lone 1 52 - 1 - H ALA 116 - HA ARG 346 lone 1 52 - 1 - H LEU 89 - HA ARG 346 lone 0 49 - 1 - H LEU 89 - HA ARG 46 lone 0 49 - 1 - H LEU 68 - HA ARG 46 lone 0 43 - 1 - H LEU 68 - HA ARG 346 lone 0 43 - 1 - H GLN 101 - HA ARG 346 lone 0 58 - 1 - H GLN 101 - HA ARG 46 lone 0 58 - 1 - H GLY 127 - HA ARG 46 lone 0 57 - 1 - H GLY 127 - HA ARG 346 lone 0 57 - 1 - Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 20 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 - 100 - 3.6=100 H GLU 60 - HA GLN 359 OK 41 99 - 42 - 2212/2.5=9, 858=7...(9) H GLN 105 - HA GLN 359 OK 11 100 - 11 - 2212/2.5=3, 2220/3.7=1 H GLN 105 - HA GLN 59 OK 10 100 - 10 - 2212/2.5=2 H CYS 69 - HA GLN 59 lone 6 90 - 7 - 2212/2.5=2, 986/3.8=1 H CYS 69 - HA GLN 359 lone 6 90 - 7 - 2212/2.5=2, 986/3.7=1 H SER 79 - HA GLN 59 lone 4 57 - 7 - 324/5.5=2, 325/5.5=2...(4) H SER 79 - HA GLN 359 lone 4 57 - 6 - 324/5.7=1, 1031/3.7=1, 325/5.7=1 H GLY 39 - HA GLN 359 lone 2 99 - 2 - H GLY 39 - HA GLN 59 lone 2 99 - 2 - H GLN 105 - HA ARG 346 lone 1 57 - 2 - H GLN 105 - HA ARG 46 lone 1 57 - 2 - H GLU 60 - HA ARG 46 lone 1 56 - 2 - H GLU 60 - HA ARG 346 lone 1 56 - 2 - H CYS 69 - HA ARG 46 lone 0 47 - 1 - H CYS 69 - HA ARG 346 lone 0 47 - 1 - H GLY 39 - HA ARG 346 lone 0 56 - 0 - H GLY 39 - HA ARG 46 lone 0 56 - 0 - H SER 79 - HA ARG 46 lone 0 27 - 1 - H SER 79 - HA ARG 346 lone 0 27 - 1 - 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 60 97 - 62 - 835/2.5=9, 837=9...(24) H ALA 116 - QB GLN 359 OK 39 99 - 39 - 2219/2.5=4, 976=4...(17) H ALA 116 - QB GLN 59 OK 35 99 - 36 - 976=4, 2.9/8137=4...(17) H LEU 89 - QB GLN 359 OK 11 99 - 11 - 1129/2.5=2, 451/2.5=1 H LEU 89 - QB GLN 59 lone 10 99 - 10 - 1129/2.5=2, 451/2.5=1 H GLN 101 - QB GLN 359 lone 6 100 - 6 - 1129/2.5=2 H LEU 68 - QB GLN 359 lone 6 95 - 7 - H LEU 68 - QB GLN 59 lone 6 95 - 6 - H GLN 101 - QB GLN 59 lone 6 100 - 6 - 1129/2.5=2 H GLY 127 - QB GLN 359 lone 2 97 - 2 - H GLY 127 - QB GLN 59 lone 2 97 - 2 - Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 3 out of 8 assignments used, quality = 0.85: H GLU 60 + QB GLN 59 OK 74 100 - 74 - 4.0=65, 2220/2.5=9...(7) H GLU 60 + QB GLN 359 OK 36 100 - 36 - 3.6/130=6, 5.0/132=5...(11) H GLN 105 + QB GLN 359 OK 10 100 - 10 - 1216=2, 2220/2.5=1...(4) H GLN 105 - QB GLN 59 lone 10 100 - 10 - 1216=1, 2210/2.5=1...(4) H CYS 69 - QB GLN 59 lone 6 97 - 6 - 986/2.5=2, 987=1 H CYS 69 - QB GLN 359 lone 6 97 - 6 - 986/2.5=1, 987=1 H GLY 39 - QB GLN 359 lone 2 100 - 2 - H GLY 39 - QB GLN 59 lone 2 100 - 2 - Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 6 out of 10 assignments used, quality = 0.86: H ALA 61 + QB GLN 359 OK 46 98 - 47 - 174/4.0=13, 162/3.4=12...(9) H ALA 61 + QB GLN 59 OK 45 98 - 46 - 4.6/2212=17, 162/3.3=12...(8) H ALA 117 + QB GLN 359 OK 20 83 - 25 - 3.6/8137=6, 4.6/2211=5...(7) H ALA 117 + QB GLN 59 OK 20 83 - 24 - 3.6/8137=5, 4.6/2211=4...(7) H GLY 94 + QB GLN 59 OK 16 100 - 16 - 162/3.3=3, 4.6/2214=3...(6) H GLY 94 + QB GLN 359 OK 15 100 - 15 - 4.6/2214=3, 162/3.4=2...(6) H VAL 77 - QB GLN 359 lone 4 100 - 4 - H VAL 77 - QB GLN 59 lone 4 100 - 4 - H ARG 123 - QB GLN 359 lone 4 73 - 5 - 172/4.0=3, 162/3.4=1 H ARG 123 - QB GLN 59 lone 4 73 - 5 - 172/4.0=2, 162/3.3=1 Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 6 out of 8 assignments used, quality = 0.91: H LEU 62 + QB GLN 359 OK 56 100 - 56 - 175/4.0=12, 2215/2.5=10...(12) H LEU 62 + QB GLN 59 OK 54 100 - 55 - 175/4.0=11, 2215/2.5=10...(11) H LEU 93 + QB GLN 59 OK 19 98 - 19 - 161/3.3=3, 439/3.9=3...(6) H LEU 93 + QB GLN 359 OK 19 98 - 19 - 161/3.4=3, 439/3.9=3...(6) H GLN 64 + QB GLN 359 OK 17 100 - 17 - 161/3.4=3, 2215/2.5=3...(6) H GLN 64 + QB GLN 59 OK 16 100 - 16 - 161/3.3=3, 2215/2.5=2...(5) H LEU 45 - QB GLN 359 lone 5 93 - 6 - 2215/2.5=1, 161/3.4=1, 171/4.0=1 H LEU 45 - QB GLN 59 lone 5 93 - 6 - 2215/2.5=1, 161/3.3=1, 171/4.0=1 Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 8 out of 16 assignments used, quality = 0.92: H LEU 62 + HA GLN 359 OK 54 100 - 54 - 175/3.6=9, 4.4/2196=8...(13) H LEU 62 + HA GLN 59 OK 53 100 - 53 - 175/3.6=9, 4.4/2196=8...(13) H LEU 45 + HA ARG 346 OK 17 55 - 32 - 125/3.0=13, 684/2.5=6...(8) H LEU 45 + HA ARG 46 OK 15 55 - 27 - 125/2.9=16, 684/2.5=5...(5) H LEU 93 + HA GLN 59 OK 15 92 - 16 - 2214/2.5=2, 161/2.9=2...(6) H LEU 93 + HA GLN 359 OK 14 92 - 15 - 2214/2.5=2, 161/3.0=2...(5) H GLN 64 + HA GLN 359 OK 14 97 - 14 - 4.7/2216=3, 2214/2.5=2...(4) H GLN 64 + HA GLN 59 OK 13 97 - 13 - 4.7/2216=3, 2214/2.5=2...(4) H LEU 62 - HA ARG 46 poor 7 58 - 11 - 126/2.9=3, 877=1 H LEU 62 - HA ARG 346 poor 6 58 - 11 - 126/3.0=3, 877=1 H LEU 45 - HA GLN 359 lone 6 99 - 6 - H LEU 45 - HA GLN 59 lone 6 99 - 6 - H LEU 93 - HA ARG 46 lone 4 48 - 9 - 126/2.9=2, 4.8/3278=1 H LEU 93 - HA ARG 346 lone 4 48 - 9 - 126/3.0=2 H GLN 64 - HA ARG 46 lone 1 53 - 2 - H GLN 64 - HA ARG 346 lone 1 53 - 2 - Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.50 A): 6 out of 20 assignments used, quality = 0.74: H ALA 63 + HA GLN 359 OK 26 90 - 28 - 4.6/2215=6, 4.6/2198=5...(7) H ALA 63 + HA GLN 59 OK 24 90 - 26 - 4.6/2215=6, 4.6/2198=5...(7) H ALA 117 + HA GLN 359 OK 20 90 - 22 - 3.6/2197=4, 4.6/2209=3...(7) H ALA 117 + HA GLN 59 OK 19 90 - 21 - 3.6/2197=4, 4.6/2209=3...(7) H GLU 90 + HA GLN 359 OK 16 100 - 16 - 410=2, 404/3.0=2, 4.6/451=1 H GLU 90 + HA GLN 59 OK 16 100 - 16 - 410=2, 404/2.9=2, 4.6/451=1 H HIS 51 - HA GLN 59 lone 4 85 - 5 - 4.5/83=2 H HIS 51 - HA GLN 359 lone 4 85 - 5 - 4.5/83=2 H THR 56 - HA GLN 359 lone 3 63 - 5 - 4.0/2197=3 H THR 56 - HA GLN 59 lone 3 63 - 5 - 4.0/2197=3 H ALA 63 - HA ARG 46 lone 2 47 - 4 - H ALA 63 - HA ARG 346 lone 2 47 - 4 - H HIS 51 - HA ARG 346 lone 2 43 - 4 - 4.5/83=2 H HIS 51 - HA ARG 46 lone 2 43 - 4 - 4.5/83=2 H GLU 90 - HA ARG 346 lone 1 58 - 2 - H GLU 90 - HA ARG 46 lone 1 58 - 2 - H ALA 117 - HA ARG 46 lone 1 47 - 2 - H ALA 117 - HA ARG 346 lone 1 47 - 2 - H THR 56 - HA ARG 46 lone 0 29 - 1 - H THR 56 - HA ARG 346 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 66 98 - 68 - 828/1.8=12, 3.9/2200=12...(15) QD PHE 92 - HG3 GLN 359 OK 16 95 - 17 - 164/5.0=3, 152/2.5=2...(7) QD PHE 92 - HG3 GLN 59 OK 13 95 - 14 - 164/5.0=3, 152/2.5=2...(5) HE22 GLN 107 - HG3 GLN 59 lone 9 100 - 9 - 512/5.0=2, 1242=1, 503/3.8=1 HZ PHE 92 - HG3 GLN 359 lone 9 95 - 9 - 170/2.5=2, 117/3.7=1, ~159=1 HZ PHE 92 - HG3 GLN 59 lone 8 95 - 8 - 170/2.5=2, 117/3.8=1, ~159=1 HE22 GLN 107 - HG3 GLN 359 lone 7 100 - 7 - 1242=1, 503/3.7=1 H PHE 50 - HG3 GLN 359 lone 2 97 - 2 - H PHE 50 - HG3 GLN 59 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 - 58 - 829/1.8=11, 3.9/2200=10...(15) HE21 GLN 101 - HG3 GLN 359 OK 15 97 - 16 - 1195/1.8=11, 163/5.0=1 HE21 GLN 101 - HG3 GLN 59 OK 13 97 - 14 - 1195/1.8=10, 163/5.0=1 H GLY 57 - HG3 GLN 359 OK 13 92 - 14 - 399/3.5=5, 163/5.0=2...(6) H GLY 57 - HG3 GLN 59 OK 11 92 - 12 - 399/3.5=5, 398/5.0=4...(4) H ALA 95 - HG3 GLN 359 lone 3 89 - 3 - HE21 GLN 64 - HG3 GLN 359 lone 2 81 - 3 - HE21 GLN 64 - HG3 GLN 59 lone 2 81 - 3 - H ALA 95 - HG3 GLN 59 lone 2 89 - 2 - H LEU 122 - HG3 GLN 359 lone 2 93 - 2 - H LEU 122 - HG3 GLN 59 lone 1 93 - 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): 6 out of 14 assignments used, quality = 0.93: H GLN 59 + HG3 GLN 59 OK 57 78 - 73 - 5.0=42, 2.9/1316=13...(9) H GLN 59 + HG3 GLN 359 OK 48 78 - 62 - 3.3/2200=10, 835/1.8=10...(20) H ALA 116 + HG3 GLN 359 OK 40 99 - 41 - 2223/1.8=6, 2.9/1622=6...(15) H ALA 116 + HG3 GLN 59 OK 29 99 - 29 - 2.9/1622=5, 2223/1.8=5...(9) H LEU 89 + HG3 GLN 359 OK 13 100 - 13 - 1129/1.8=4, 2211/2.5=1 H LEU 89 + HG3 GLN 59 OK 10 100 - 10 - 1129/1.8=3, 2211/2.5=1 H GLN 101 - HG3 GLN 359 lone 8 92 - 8 - 1129/1.8=3, 165/3.5=1 H LEU 68 - HG3 GLN 59 lone 6 100 - 6 - 2223/1.8=1 H LEU 68 - HG3 GLN 359 lone 6 100 - 6 - 2223/1.8=1 H GLN 101 - HG3 GLN 59 lone 6 92 - 7 - 1129/1.8=2 H SER 79 - HG3 GLN 59 lone 5 60 - 8 - 324/3.5=2, 325/3.5=2...(4) H SER 79 - HG3 GLN 359 lone 4 60 - 7 - 324/3.5=2, 325/3.5=2...(4) H GLY 127 - HG3 GLN 359 lone 2 78 - 3 - H GLY 127 - HG3 GLN 59 lone 2 78 - 2 - Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.14 A): 3 out of 8 assignments used, quality = 0.76: H GLU 60 + HG3 GLN 59 OK 62 87 - 72 - 5.0=57, 2212/2.5=15...(4) H GLU 60 + HG3 GLN 359 OK 30 87 - 35 - 3.6/1316=10, 4.0/2200=10...(7) H GLN 105 + HG3 GLN 359 OK 10 85 - 12 - 2212/2.5=2, 3.6/3588=1 H GLN 105 - HG3 GLN 59 lone 9 85 - 10 - 2212/2.5=2, 3.6/3588=1 H CYS 69 - HG3 GLN 59 lone 6 99 - 6 - 986/1.8=2, 2212/2.5=1 H CYS 69 - HG3 GLN 359 lone 6 99 - 6 - 986/1.8=2, 2212/2.5=1 H GLY 39 - HG3 GLN 359 lone 2 87 - 2 - H GLY 39 - HG3 GLN 59 lone 1 87 - 1 - 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 62 98 - 63 - 3.9/132=12, 1.7/829=11...(14) QD PHE 92 - HG2 GLN 359 OK 15 95 - 16 - 164/5.0=2, 152/2.5=2...(6) QD PHE 92 - HG2 GLN 59 OK 12 95 - 13 - 164/5.0=2, 152/2.5=1...(5) HZ PHE 92 - HG2 GLN 359 lone 8 95 - 8 - 170/2.5=2, 117/3.7=1, ~159=1 HZ PHE 92 - HG2 GLN 59 lone 7 95 - 7 - 170/2.5=1, 117/3.8=1, ~159=1 HE22 GLN 107 - HG2 GLN 59 lone 7 100 - 7 - 512/5.0=2, 1242/1.8=1, 503/3.8=1 HE22 GLN 107 - HG2 GLN 359 lone 5 100 - 5 - 1242/1.8=1, 503/3.7=1 H PHE 50 - HG2 GLN 359 lone 2 97 - 2 - H PHE 50 - HG2 GLN 59 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 - 55 - 829=11, 3.9/132=10...(13) HE21 GLN 101 - HG2 GLN 359 OK 17 97 - 17 - 1195=12, 163/5.0=1, 166/3.5=1 HE21 GLN 101 - HG2 GLN 59 OK 15 97 - 15 - 1195=11, 163/5.0=1, 166/3.5=1 H GLY 57 - HG2 GLN 359 OK 13 92 - 14 - 399/3.5=5, 163/5.0=2...(5) H GLY 57 - HG2 GLN 59 OK 12 92 - 13 - 399/3.5=5, 398/5.0=4...(4) H ALA 95 - HG2 GLN 359 lone 3 89 - 3 - HE21 GLN 64 - HG2 GLN 359 lone 2 81 - 3 - HE21 GLN 64 - HG2 GLN 59 lone 2 81 - 3 - H ALA 95 - HG2 GLN 59 lone 2 89 - 2 - H LEU 122 - HG2 GLN 359 lone 2 93 - 2 - H LEU 122 - HG2 GLN 59 lone 1 93 - 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): 7 out of 14 assignments used, quality = 0.91: H GLN 59 + HG2 GLN 59 OK 46 63 - 73 - 5.0=45, 2.9/129=16...(9) H ALA 116 + HG2 GLN 359 OK 42 96 - 44 - 2219/1.8=6, 2.9/2206=6...(16) H GLN 59 + HG2 GLN 359 OK 40 63 - 64 - 3.3/132=11, 2.9/129=10...(21) H ALA 116 + HG2 GLN 59 OK 30 96 - 32 - ~1622=5, 2.9/2206=5...(10) H LEU 89 + HG2 GLN 359 OK 16 97 - 16 - 1129=4, 2219/1.8=2, 451/3.7=1 H LEU 89 + HG2 GLN 59 OK 13 97 - 13 - 1129=4, 2219/1.8=2, 451/3.8=1 H GLN 101 + HG2 GLN 359 OK 10 81 - 13 - 6.8/1195=3, 1129=3, 2219/1.8=1 H GLN 101 - HG2 GLN 59 poor 9 81 - 11 - 6.8/1195=3, 1129=3 H LEU 68 - HG2 GLN 59 lone 8 100 - 8 - 4.6/2224=1, 4.5/2499=1 H LEU 68 - HG2 GLN 359 lone 7 100 - 7 - 4.6/2224=1 H SER 79 - HG2 GLN 59 lone 7 76 - 10 - 324/3.5=3, 325/3.5=3...(4) H SER 79 - HG2 GLN 359 lone 7 76 - 9 - 324/3.5=3, 1031/1.8=2...(4) H GLY 127 - HG2 GLN 359 lone 2 63 - 3 - H GLY 127 - HG2 GLN 59 lone 1 63 - 2 - Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.31 A): 2 out of 12 assignments used, quality = 0.68: H GLU 60 + HG2 GLN 59 OK 56 73 - 77 - 5.0=64, 3.6/129=17...(4) H GLU 60 + HG2 GLN 359 OK 27 73 - 37 - 3.6/129=11, 4.0/132=11...(7) H CYS 69 - HG2 GLN 59 lone 8 93 - 9 - 986=2, 5.0/2499=1...(4) H CYS 69 - HG2 GLN 359 lone 8 93 - 8 - 986=2, 987/2.5=1...(4) H GLN 105 - HG2 GLN 359 lone 7 71 - 10 - 2212/2.5=2, 3.0/2204=1 H GLN 105 - HG2 GLN 59 lone 6 71 - 8 - 2212/2.5=1, 3.0/2204=1 H LEU 65 - HG2 GLN 359 lone 2 68 - 3 - H LEU 65 - HG2 GLN 59 lone 1 68 - 2 - H GLY 39 - HG2 GLN 359 lone 1 73 - 2 - H GLY 39 - HG2 GLN 59 lone 1 73 - 1 - HE ARG 44 - HG2 GLN 359 lone 0 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 = 0.41: HB3 LEU 122 - HA GLU 360 OK 13 97 - 13 - 2234/3.0=4, 863/3.0=3...(5) QB ALA 63 - HA GLU 360 OK 13 97 - 13 - 2.9/389=5, 863/3.0=2...(4) HB3 LEU 122 - HA GLU 60 OK 12 97 - 13 - 2234/3.0=3, 863/3.0=3...(5) QB ALA 63 - HA GLU 60 OK 12 97 - 12 - 2.9/389=4, 863/3.0=2...(4) QB ALA 63 - HA GLU 367 poor 9 86 - 11 - 2.9/389=2, ~214=2...(5) QB ALA 63 - HA GLU 67 poor 9 86 - 11 - 2.9/389=2, ~214=2...(5) HG12 ILE 100 - HA GLU 367 lone 5 74 - 7 - 953/2.9=1 HG12 ILE 100 - HA GLU 67 lone 5 74 - 7 - 953/3.0=1 HG12 ILE 100 - HA GLU 360 lone 5 87 - 6 - 2234/3.0=1, 863/3.0=1 HG12 ILE 100 - HA GLU 60 lone 5 87 - 6 - 2234/3.0=1, 863/3.0=1 HB3 LEU 122 - HA GLU 367 lone 5 86 - 5 - HB3 LEU 122 - HA GLU 67 lone 4 86 - 5 - QG ARG 74 - HA GLU 367 lone 3 54 - 6 - 2456/3.7=1 QG ARG 74 - HA GLU 67 lone 3 54 - 6 - QG ARG 74 - HA GLU 360 lone 3 65 - 4 - 2234/3.0=1 QG ARG 74 - HA GLU 60 lone 3 65 - 4 - 2234/3.0=1 HB2 LEU 96 - HA GLU 360 lone 2 92 - 2 - HB2 LEU 96 - HA GLU 60 lone 2 92 - 2 - HB2 LEU 96 - HA GLU 67 lone 2 79 - 2 - HB2 LEU 96 - HA GLU 367 lone 1 79 - 2 - ?HB3 LEU 73 - HA GLU 360 lone 1 54 - 1 - ?HB3 LEU 73 - HA GLU 60 lone 1 54 - 1 - ?HB3 LEU 73 - HA GLU 367 lone 0 44 - 1 - ?HB3 LEU 73 - HA GLU 67 lone 0 44 - 1 - Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 3.43 A): 4 out of 28 assignments used, quality = 0.94: HA GLU 60 + HG3 GLU 60 OK 76 98 - 78 - 4.2=56, 135/1.8=12...(13) HA GLU 60 + HG3 GLU 360 OK 38 98 - 39 - 1324=8, 135/1.8=6...(15) HA THR 56 + HG3 GLU 360 OK 35 81 - 43 - 3.2/2229=7, 3.0/2105=6...(16) HA THR 56 + HG3 GLU 60 OK 34 81 - 42 - 3.2/2229=7, 3.0/2105=6...(16) HA2 GLY 57 - HG3 GLU 360 poor 7 73 - 10 - 3.0/824=5, ~822=1, ~823=1 HA GLU 67 - HG3 GLU 360 lone 7 83 - 9 - 1324=2, 135/1.8=1 HA2 GLY 57 - HG3 GLU 60 lone 7 73 - 10 - 3.0/824=5, ~822=1, ~823=1 HA GLU 67 - HG3 GLU 60 lone 7 83 - 8 - 1324=1, 135/1.8=1 HA ALA 117 - HG3 GLU 360 lone 6 98 - 6 - 5.0/8138=2, 3.6/2240=1 HA ALA 117 - HG3 GLU 60 lone 6 98 - 6 - 5.0/8138=2, 3.6/2240=1 HA3 GLY 39 - HG3 GLU 360 lone 3 81 - 4 - 3.0/2239=1 HA GLU 53 - HG3 GLU 360 lone 3 100 - 3 - HA3 GLY 39 - HG3 GLU 60 lone 3 81 - 4 - HA GLU 53 - HG3 GLU 60 lone 3 100 - 3 - HA THR 56 - QG GLU 399 lone 1 67 - 1 - HA THR 56 - QG GLU 99 lone 1 67 - 1 - HA GLU 67 - QG GLU 399 lone 1 69 - 1 - HA GLU 67 - QG GLU 99 lone 1 69 - 1 - HA GLU 60 - QG GLU 399 lone 1 86 - 1 - HA GLU 60 - QG GLU 99 lone 1 86 - 1 - HA ALA 117 - QG GLU 399 lone 1 86 - 1 - HA ALA 117 - QG GLU 99 lone 0 86 - 1 - HA GLU 53 - QG GLU 399 lone 0 90 - 0 - HA GLU 53 - QG GLU 99 lone 0 90 - 0 - HA2 GLY 57 - QG GLU 399 lone 0 60 - 0 - HA2 GLY 57 - QG GLU 99 lone 0 60 - 0 - HA3 GLY 39 - QG GLU 399 lone 0 67 - 0 - HA3 GLY 39 - QG GLU 99 lone 0 67 - 0 - Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 4 out of 14 assignments used, quality = 0.93: HA GLU 60 + HG2 GLU 60 OK 78 100 - 78 - 4.2=54, 3.0/138=14...(13) HA GLU 60 + HG2 GLU 360 OK 39 100 - 40 - 135=8, 3.0/2245=6...(16) HA THR 56 + HG2 GLU 360 OK 27 65 - 41 - 3.0/2104=8, 3.2/2231=7...(16) HA THR 56 + HG2 GLU 60 OK 26 65 - 40 - 3.0/2104=8, 3.2/2231=7...(15) HA GLU 67 - HG2 GLU 360 lone 8 93 - 9 - 135=2, 1324/1.8=1, 2.5/138=1 HA2 GLY 57 - HG2 GLU 360 lone 8 87 - 9 - ~824=4, ~822=1, ~823=1 HA GLU 67 - HG2 GLU 60 lone 8 93 - 8 - 135=2, 1324/1.8=1 HA2 GLY 57 - HG2 GLU 60 lone 7 87 - 9 - ~824=3, ~822=1, ~823=1 HA ALA 117 - HG2 GLU 360 lone 5 92 - 6 - 3.6/2243=2, 5.0/1622=1 HA ALA 117 - HG2 GLU 60 lone 5 92 - 5 - 3.6/2243=1, 5.0/1622=1 HA3 GLY 39 - HG2 GLU 360 lone 4 92 - 4 - 3.0/2245=1 HA3 GLY 39 - HG2 GLU 60 lone 3 92 - 4 - HA GLU 53 - HG2 GLU 360 lone 2 99 - 2 - HA GLU 53 - HG2 GLU 60 lone 2 99 - 2 - 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 - 40 - 1323=7, 3.0/2251=6...(17) HA THR 56 - HB3 GLU 360 OK 25 65 - 39 - 3.2/2233=6, 3.0/2102=3...(18) HA THR 56 - HB3 GLU 60 OK 25 65 - 38 - 3.2/2233=6, 3.0/2102=3...(18) HA2 GLY 57 - HB3 GLU 360 poor 9 87 - 11 - 3.0/822=3, ~824=2, ~823=2 HA2 GLY 57 - HB3 GLU 60 poor 9 87 - 10 - 3.0/822=3, ~824=2, ~823=1 HA GLU 67 - HB3 GLU 360 lone 8 93 - 9 - 1323=2 HA GLU 67 - HB3 GLU 60 lone 8 93 - 9 - 1323=1 HA3 GLY 39 - HB3 GLU 360 lone 5 92 - 6 - 3.0/2251=1 HA ALA 117 - HB3 GLU 360 lone 5 92 - 5 - HA3 GLY 39 - HB3 GLU 60 lone 5 92 - 5 - HA ALA 117 - HB3 GLU 60 lone 5 92 - 5 - HA GLU 53 - HB3 GLU 360 lone 4 99 - 5 - HA GLU 53 - HB3 GLU 60 lone 4 99 - 4 - HA ALA 117 - HB2 GLU 381 lone 2 86 - 3 - 3903/4.3=1 HA ALA 117 - HB2 GLU 81 lone 2 86 - 3 - 3903/4.4=1 HA GLU 60 - HB2 GLU 381 lone 2 97 - 2 - HA GLU 60 - HB2 GLU 81 lone 2 97 - 2 - HA THR 56 - HB2 GLU 81 lone 1 60 - 2 - HA THR 56 - HB2 GLU 381 lone 1 60 - 2 - HA GLU 53 - HB2 GLU 381 lone 1 95 - 1 - HA GLU 53 - HB2 GLU 81 lone 1 95 - 1 - HA2 GLY 57 - HB2 GLU 381 lone 1 81 - 1 - HA2 GLY 57 - HB2 GLU 81 lone 1 81 - 1 - HA GLU 67 - HB2 GLU 81 lone 0 88 - 0 - HA GLU 67 - HB2 GLU 381 lone 0 88 - 0 - HA3 GLY 39 - HB2 GLU 81 lone 0 86 - 0 - HA3 GLY 39 - HB2 GLU 381 lone 0 86 - 0 - Peak 2229 from c13no.peaks (1.29, 2.35, 36.69 ppm; 3.83 A): 5 out of 16 assignments used, quality = 0.91: QG2 THR 56 + HG3 GLU 360 OK 64 97 - 66 - 2231/1.8=13, 1765=13...(21) QG2 THR 56 + HG3 GLU 60 OK 62 97 - 63 - 1765=13, 2231/1.8=12...(20) ?HB3 LEU 73 + HG3 GLU 360 OK 15 89 - 16 - 2231/1.8=4, 2233/3.0=3...(5) ?HB3 LEU 73 + HG3 GLU 60 OK 11 89 - 13 - 2231/1.8=3, 2233/3.0=3...(4) HB3 LEU 62 + HG3 GLU 360 OK 11 81 - 14 - 894/5.0=4, 4.0/2241=3...(5) HB3 LEU 62 - HG3 GLU 60 lone 7 81 - 9 - 4.0/2241=3, 2231/1.8=2...(4) HG3 GLN 91 - HG3 GLU 360 lone 4 93 - 4 - HG3 GLN 91 - HG3 GLU 60 lone 3 93 - 4 - QG2 THR 56 - QG GLU 399 lone 3 85 - 3 - 1771/4.6=2 QG2 THR 56 - QG GLU 99 lone 3 85 - 3 - 1771/4.7=2 HB3 LEU 62 - QG GLU 99 lone 1 67 - 2 - HB3 LEU 62 - QG GLU 399 lone 1 67 - 2 - HG3 GLN 91 - QG GLU 399 lone 0 80 - 0 - HG3 GLN 91 - QG GLU 99 lone 0 80 - 0 - ?HB3 LEU 73 - QG GLU 399 lone 0 75 - 0 - ?HB3 LEU 73 - QG GLU 99 lone 0 75 - 0 - Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 3.68 A): 4 out of 24 assignments used, quality = 0.57: HB3 LEU 122 + HG3 GLU 360 OK 23 96 - 24 - 2232/1.8=9, 2234/3.0=6...(7) HB3 LEU 122 + HG3 GLU 60 OK 22 96 - 23 - 2232/1.8=8, 2234/3.0=5...(7) HG12 ILE 100 + QG GLU 399 OK 17 90 - 19 - 237/4.6=4, 4.6/3450=3...(9) HG12 ILE 100 + QG GLU 99 OK 16 90 - 17 - 4.6/3450=5, 3476/2.1=2...(9) HG12 ILE 100 - HG3 GLU 360 lone 9 100 - 9 - 2232/1.8=3, 2234/3.0=2 HG12 ILE 100 - HG3 GLU 60 lone 9 100 - 9 - 2232/1.8=3, 2234/3.0=2 QG ARG 74 - HG3 GLU 360 lone 8 100 - 8 - 2232/1.8=3, 2234/3.0=2 QG ARG 74 - HG3 GLU 60 lone 8 100 - 8 - 2232/1.8=3, 2234/3.0=2 QG ARG 74 - QG GLU 399 lone 4 89 - 4 - QG ARG 74 - QG GLU 99 lone 4 89 - 4 - QG ARG 66 - HG3 GLU 360 lone 4 97 - 4 - 2232/1.8=1 QG ARG 66 - HG3 GLU 60 lone 4 97 - 4 - 2232/1.8=1 HB3 LEU 122 - QG GLU 399 lone 1 83 - 2 - HB3 LEU 122 - QG GLU 99 lone 1 83 - 2 - QG ARG 66 - QG GLU 399 lone 1 85 - 1 - QG ARG 66 - QG GLU 99 lone 1 85 - 1 - ?HB3 LEU 73 - HG3 GLU 360 lone 1 51 - 2 - ?HB3 LEU 73 - HG3 GLU 60 lone 1 51 - 2 - QB ALA 43 - HG3 GLU 60 lone 1 63 - 1 - QB ALA 43 - HG3 GLU 360 lone 1 63 - 1 - QB ALA 43 - QG GLU 99 lone 0 51 - 1 - QB ALA 43 - QG GLU 399 lone 0 51 - 1 - ?HB3 LEU 73 - QG GLU 399 lone 0 41 - 0 - ?HB3 LEU 73 - QG GLU 99 lone 0 41 - 0 - Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 5 out of 8 assignments used, quality = 0.87: QG2 THR 56 + HG2 GLU 360 OK 57 97 - 59 - 2229/1.8=13, 2.1/2104=12...(19) QG2 THR 56 + HG2 GLU 60 OK 55 97 - 56 - 2229/1.8=12, 2.1/2104=12...(17) ?HB3 LEU 73 + HG2 GLU 360 OK 14 89 - 16 - 2229/1.8=4, 2233/3.0=3...(5) HB3 LEU 62 + HG2 GLU 360 OK 12 81 - 14 - 4.0/2244=5, 894/5.0=4...(5) ?HB3 LEU 73 + HG2 GLU 60 OK 11 89 - 12 - 2229/1.8=3, 2233/3.0=3...(4) HB3 LEU 62 - HG2 GLU 60 lone 7 81 - 9 - 4.0/2244=4, 2229/1.8=1...(4) HG3 GLN 91 - HG2 GLU 360 lone 4 93 - 4 - HG3 GLN 91 - HG2 GLU 60 lone 3 93 - 3 - Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 12 assignments used, low quality = 0.42: HB3 LEU 122 - HG2 GLU 360 OK 24 96 - 26 - 2230/1.8=7, 2234/3.0=6...(7) HB3 LEU 122 - HG2 GLU 60 OK 23 96 - 24 - 2230/1.8=7, 2234/3.0=6...(7) HG12 ILE 100 - HG2 GLU 360 lone 9 100 - 9 - 2230/1.8=3, 2234/3.0=3 HG12 ILE 100 - HG2 GLU 60 lone 9 100 - 9 - 2230/1.8=3, 2234/3.0=3 QG ARG 74 - HG2 GLU 360 lone 8 100 - 8 - 2230/1.8=2, 2234/3.0=2 QG ARG 74 - HG2 GLU 60 lone 8 100 - 8 - 2230/1.8=2, 2234/3.0=2 QG ARG 66 - HG2 GLU 360 lone 3 97 - 3 - 2230/1.8=1 QG ARG 66 - HG2 GLU 60 lone 3 97 - 3 - 2230/1.8=1 QB ALA 43 - HG2 GLU 60 lone 1 63 - 2 - QB ALA 43 - HG2 GLU 360 lone 1 63 - 2 - ?HB3 LEU 73 - HG2 GLU 360 lone 1 51 - 2 - ?HB3 LEU 73 - HG2 GLU 60 lone 1 51 - 2 - Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 4 out of 16 assignments used, quality = 0.88: QG2 THR 56 + HB3 GLU 360 OK 61 97 - 63 - 2231/3.0=10, 2229/3.0=10...(21) QG2 THR 56 + HB3 GLU 60 OK 60 97 - 62 - 2231/3.0=10, 2229/3.0=10...(20) ?HB3 LEU 73 + HB3 GLU 360 OK 15 89 - 17 - 2231/3.0=4, 2229/3.0=3...(5) ?HB3 LEU 73 + HB3 GLU 60 OK 13 89 - 14 - 865/4.0=3, 2231/3.0=3...(5) HB3 LEU 62 - HB3 GLU 360 poor 9 81 - 12 - 894/4.4=4, 2231/3.0=2...(4) HB3 LEU 62 - HB3 GLU 60 lone 8 81 - 9 - 894/4.4=4, 2465/1.8=2...(4) QG2 THR 56 - HB2 GLU 81 lone 4 93 - 5 - QG2 THR 56 - HB2 GLU 381 lone 4 93 - 5 - HG3 GLN 91 - HB3 GLU 360 lone 4 93 - 4 - HG3 GLN 91 - HB3 GLU 60 lone 4 93 - 4 - ?HB3 LEU 73 - HB2 GLU 381 lone 1 83 - 1 - ?HB3 LEU 73 - HB2 GLU 81 lone 1 83 - 1 - HG3 GLN 91 - HB2 GLU 81 lone 0 88 - 1 - HG3 GLN 91 - HB2 GLU 381 lone 0 88 - 1 - HB3 LEU 62 - HB2 GLU 81 lone 0 75 - 1 - HB3 LEU 62 - HB2 GLU 381 lone 0 75 - 1 - Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 0 out of 24 assignments used, low quality = 0.38: HB3 LEU 122 - HB3 GLU 360 OK 22 99 - 22 - 2232/3.0=6, 2230/3.0=5...(6) HB3 LEU 122 - HB3 GLU 60 OK 21 99 - 21 - 2232/3.0=6, 2230/3.0=4...(6) HG12 ILE 100 - HB3 GLU 360 lone 9 100 - 9 - 2232/3.0=3, 2230/3.0=2...(5) HG12 ILE 100 - HB3 GLU 60 lone 8 100 - 8 - 2232/3.0=2, 2230/3.0=2...(5) QB ALA 63 - HB3 GLU 360 poor 8 68 - 11 - 2225/3.0=3, ~389=2...(5) QG ARG 74 - HB3 GLU 360 lone 7 97 - 8 - 2232/3.0=2, 2230/3.0=2 QG ARG 74 - HB3 GLU 60 lone 7 97 - 7 - 2232/3.0=2, 2230/3.0=2 QB ALA 63 - HB3 GLU 60 poor 7 68 - 10 - 2225/3.0=2, ~389=2...(5) QG ARG 66 - HB3 GLU 360 lone 2 90 - 3 - QG ARG 66 - HB3 GLU 60 lone 2 90 - 3 - QG ARG 74 - HB2 GLU 381 lone 2 92 - 2 - QG ARG 74 - HB2 GLU 81 lone 2 92 - 2 - QG ARG 66 - HB2 GLU 81 lone 1 85 - 2 - QG ARG 66 - HB2 GLU 381 lone 1 85 - 2 - HB3 LEU 122 - HB2 GLU 381 lone 1 96 - 1 - HB3 LEU 122 - HB2 GLU 81 lone 1 96 - 1 - ?HB3 LEU 73 - HB3 GLU 360 lone 1 52 - 2 - ?HB3 LEU 73 - HB3 GLU 60 lone 1 52 - 2 - HG12 ILE 100 - HB2 GLU 81 lone 1 97 - 1 - HG12 ILE 100 - HB2 GLU 381 lone 1 97 - 1 - QB ALA 63 - HB2 GLU 81 lone 0 63 - 1 - QB ALA 63 - HB2 GLU 381 lone 0 63 - 1 - ?HB3 LEU 73 - HB2 GLU 381 lone 0 47 - 0 - ?HB3 LEU 73 - HB2 GLU 81 lone 0 47 - 0 - Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 13 out of 36 assignments used, quality = 0.89: QG ARG 66 + QB GLU 367 OK 30 86 - 35 - 4.0/951=5, 2410/4.9=4...(13) HB3 LEU 122 + HB2 GLU 360 OK 24 99 - 25 - 2234/1.8=7, 2232/3.0=6...(6) QG ARG 66 + QB GLU 67 OK 23 86 - 27 - 4.0/951=10, ~952=5...(7) HB3 LEU 122 + HB2 GLU 60 OK 23 99 - 23 - 2234/1.8=7, 2232/3.0=6...(6) QB ALA 63 + QB GLU 67 OK 12 64 - 20 - 2456/2.5=2, 2225/2.5=2...(13) QB ALA 63 + HB3 GLN 64 OK 12 31 - 39 - 911/3.6=13, 2326/3.0=6...(13) QB ALA 63 + QB GLU 367 OK 12 64 - 19 - 2456/2.5=3, 2225/2.5=2...(12) QB ALA 63 + HB3 GLN 364 OK 12 31 - 37 - 2326/3.0=6, 3.5/910=6...(15) QG ARG 74 + QB GLU 367 OK 11 93 - 12 - 2456/2.5=2, 4.2/2482=2...(4) QG ARG 74 + QB GLU 67 OK 11 93 - 12 - 4.2/2482=2, 2456/2.5=2...(4) HG12 ILE 100 + QB GLU 367 OK 11 98 - 11 - 953/3.4=2, 2456/2.5=2...(4) HG12 ILE 100 + QB GLU 67 OK 11 98 - 11 - 953/3.3=2, 2456/2.5=2...(4) HG12 ILE 100 + HB2 GLU 360 OK 10 100 - 10 - 2234/1.8=3, 2232/3.0=2...(5) HG12 ILE 100 - HB2 GLU 60 lone 10 100 - 10 - 2234/1.8=3, 2232/3.0=2...(5) QB ALA 63 - HB2 GLU 360 poor 10 68 - 15 - 2225/3.0=3, 2234/1.8=3...(6) QG ARG 74 - HB2 GLU 360 lone 9 97 - 10 - 2234/1.8=3, 2232/3.0=2 QB ALA 63 - HB2 GLU 60 poor 9 68 - 14 - 2225/3.0=2, 2234/1.8=2...(6) QG ARG 74 - HB2 GLU 60 lone 9 97 - 9 - 2234/1.8=2, 2232/3.0=2 HB3 LEU 122 - QB GLU 367 lone 8 96 - 8 - 2456/2.5=1, 953/3.4=1...(4) HB3 LEU 122 - QB GLU 67 lone 8 96 - 8 - 2456/2.5=1, 953/3.3=1 HB3 LEU 122 - HB3 GLN 364 poor 7 55 - 12 - 2326/3.0=3, ~2330=2...(5) HB3 LEU 122 - HB3 GLN 64 poor 6 55 - 12 - 2326/3.0=2, ~2330=2...(5) QG ARG 66 - HB2 GLU 360 lone 4 90 - 4 - QG ARG 66 - HB2 GLU 60 lone 4 90 - 4 - QG ARG 66 - HB3 GLN 364 lone 3 45 - 6 - QG ARG 66 - HB3 GLN 64 lone 2 45 - 5 - HG12 ILE 100 - HB3 GLN 64 lone 2 56 - 3 - HG12 ILE 100 - HB3 GLN 364 lone 2 56 - 3 - QG ARG 74 - HB3 GLN 364 lone 1 51 - 3 - QG ARG 74 - HB3 GLN 64 lone 1 51 - 3 - ?HB3 LEU 73 - HB2 GLU 360 lone 1 52 - 2 - ?HB3 LEU 73 - HB2 GLU 60 lone 1 52 - 2 - ?HB3 LEU 73 - QB GLU 67 lone 0 48 - 1 - ?HB3 LEU 73 - QB GLU 367 lone 0 48 - 1 - ?HB3 LEU 73 - HB3 GLN 64 lone 0 23 - 1 - ?HB3 LEU 73 - HB3 GLN 364 lone 0 23 - 1 - Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 8 out of 24 assignments used, quality = 0.94: QG2 THR 56 + HB2 GLU 360 OK 59 97 - 61 - 2233/1.8=12, 2231/3.0=10...(17) QG2 THR 56 + HB2 GLU 60 OK 58 97 - 59 - 2233/1.8=12, 2231/3.0=10...(17) QG2 THR 56 + HB3 GLN 64 OK 19 52 - 36 - 1772/4.6=9, 1770/4.6=8...(10) QG2 THR 56 + HB3 GLN 364 OK 19 52 - 36 - 1772/4.6=9, 1770/4.6=8...(10) ?HB3 LEU 73 + HB2 GLU 360 OK 16 89 - 18 - 2233/1.8=4, 2231/3.0=4...(5) ?HB3 LEU 73 + HB2 GLU 60 OK 14 89 - 15 - 865/4.0=3, 2233/1.8=3...(5) HB3 LEU 62 + HB2 GLU 360 OK 13 81 - 16 - 894/4.4=4, 4.0/881=2...(6) HB3 LEU 62 + HB2 GLU 60 OK 11 81 - 14 - 894/4.4=4, 4.0/881=2...(6) QG2 THR 56 - QB GLU 67 lone 7 94 - 7 - 1765/2.5=2, ~2105=1 QG2 THR 56 - QB GLU 367 lone 7 94 - 7 - 1765/2.5=2, ~2105=1 HB3 LEU 62 - QB GLU 67 lone 4 76 - 6 - 4.6/897=1 HG3 GLN 91 - HB2 GLU 360 lone 4 93 - 4 - HB3 LEU 62 - QB GLU 367 lone 4 76 - 5 - 4.6/897=1 HG3 GLN 91 - HB2 GLU 60 lone 4 93 - 4 - HB3 LEU 62 - HB3 GLN 64 lone 3 39 - 7 - 4.6/897=2, 1877/3.6=1, 4.0/881=1 HB3 LEU 62 - HB3 GLN 364 lone 3 39 - 7 - 4.6/897=2, 1877/4.0=1, 4.0/881=1 ?HB3 LEU 73 - HB3 GLN 364 lone 1 44 - 3 - ?HB3 LEU 73 - HB3 GLN 64 lone 1 44 - 3 - ?HB3 LEU 73 - QB GLU 67 lone 1 84 - 1 - ?HB3 LEU 73 - QB GLU 367 lone 1 84 - 1 - HG3 GLN 91 - QB GLU 367 lone 1 89 - 1 - HG3 GLN 91 - HB3 GLN 364 lone 1 48 - 2 - HG3 GLN 91 - HB3 GLN 64 lone 1 48 - 2 - HG3 GLN 91 - QB GLU 67 lone 1 89 - 1 - Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 2 out of 12 assignments used, quality = 0.78: HE22 GLN 64 + HG3 GLU 360 OK 54 100 - 54 - 1.7/2238=16, ~2242=13...(12) HE22 GLN 64 + HG3 GLU 60 OK 52 100 - 52 - 1.7/2238=16, ~2242=12...(11) HZ PHE 92 - HG3 GLU 360 lone 4 73 - 5 - HZ PHE 92 - HG3 GLU 60 lone 4 73 - 5 - HE22 GLN 64 - QG GLU 399 lone 3 90 - 4 - HE22 GLN 64 - QG GLU 99 lone 3 90 - 4 - H PHE 50 - QG GLU 399 lone 2 53 - 3 - H PHE 50 - QG GLU 99 lone 2 53 - 3 - HZ PHE 92 - QG GLU 399 lone 1 60 - 2 - HZ PHE 92 - QG GLU 99 lone 1 60 - 2 - H PHE 50 - HG3 GLU 360 lone 1 65 - 1 - H PHE 50 - HG3 GLU 60 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 = 0.82: HE21 GLN 64 + HG3 GLU 360 OK 51 100 - 52 - 2242/1.8=15, 1.7/2237=13...(10) HE21 GLN 64 + HG3 GLU 60 OK 50 100 - 51 - 2242/1.8=14, 914=13...(10) H LEU 122 + HG3 GLU 360 OK 15 98 - 16 - 2242/1.8=5, 4.0/2230=5 H LEU 122 + HG3 GLU 60 OK 14 98 - 15 - 2242/1.8=5, 4.0/2230=4 HE21 GLN 64 - QG GLU 399 lone 3 90 - 3 - HE21 GLN 64 - QG GLU 99 lone 3 90 - 3 - H PHE 47 - HG3 GLU 360 lone 2 100 - 2 - H PHE 47 - HG3 GLU 60 lone 2 100 - 2 - H LEU 122 - QG GLU 399 lone 1 86 - 1 - H LEU 122 - QG GLU 99 lone 1 86 - 1 - 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): 4 out of 16 assignments used, quality = 0.93: H GLU 60 + HG3 GLU 60 OK 81 100 - 81 - 5.1=50, 2245/1.8=17...(13) H GLU 60 + HG3 GLU 360 OK 51 100 - 52 - 2245/1.8=11, 2251/3.0=9...(16) H GLN 105 + HG3 GLU 360 OK 14 100 - 14 - 2245/1.8=3, 1217/3.0=2...(5) H GLN 105 + HG3 GLU 60 OK 11 100 - 11 - 2245/1.8=2, 1217/3.0=2 H GLY 39 - HG3 GLU 360 lone 10 100 - 10 - 2245/1.8=2, 2251/3.0=2 H GLY 39 - HG3 GLU 60 lone 8 100 - 8 - 2245/1.8=2, 2251/3.0=1 H CYS 69 - HG3 GLU 360 lone 7 99 - 7 - 2245/1.8=1, 987/3.0=1 H GLN 105 - QG GLU 399 lone 7 89 - 8 - 3.6/3587=2, 495/4.6=2, 513/3.4=1 H GLN 105 - QG GLU 99 lone 7 89 - 8 - 3.6/3587=2, 495/4.7=2, 513/3.4=1 H CYS 69 - HG3 GLU 60 lone 6 99 - 6 - 987/3.0=1, 2245/1.8=1 H CYS 69 - QG GLU 399 lone 1 89 - 2 - H CYS 69 - QG GLU 99 lone 1 89 - 2 - H GLU 60 - QG GLU 399 lone 1 90 - 1 - H GLU 60 - QG GLU 99 lone 1 90 - 1 - H GLY 39 - QG GLU 399 lone 1 90 - 1 - H GLY 39 - QG GLU 99 lone 1 90 - 1 - Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 16 assignments used, low quality = 0.40: H ARG 123 - HG3 GLU 360 OK 13 89 - 14 - 4.6/2230=4, 2252/3.0=4...(5) H GLU 114 - HG3 GLU 360 OK 12 99 - 12 - 1276/1.8=4, 2252/3.0=3 H GLU 114 - HG3 GLU 60 OK 12 99 - 12 - 1276/1.8=4, 2252/3.0=3 H ARG 123 - HG3 GLU 60 OK 12 89 - 13 - 4.6/2230=4, 2252/3.0=4...(5) 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 - 3 - 1057=1 H GLN 82 - HG3 GLU 60 lone 2 63 - 3 - 1057=1 H ARG 123 - QG GLU 399 lone 1 75 - 1 - H ARG 123 - QG GLU 99 lone 1 75 - 1 - H GLU 114 - QG GLU 99 lone 1 87 - 1 - H GLU 114 - QG GLU 399 lone 1 87 - 1 - 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 99 lone 0 51 - 1 - H GLN 82 - QG GLU 399 lone 0 51 - 1 - Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.03 A): 6 out of 16 assignments used, quality = 0.78: H LEU 62 + HG3 GLU 360 OK 35 87 - 41 - 2244/1.8=12, 177/5.0=9...(9) H LEU 62 + HG3 GLU 60 OK 28 87 - 33 - 2244/1.8=9, 175/5.1=8...(7) H GLN 64 + HG3 GLU 360 OK 19 65 - 30 - 6.7/2237=7, 6.7/2238=6...(7) H GLN 64 + HG3 GLU 60 OK 18 65 - 27 - 6.7/2237=7, 6.7/2238=6...(6) H ALA 102 + QG GLU 399 OK 16 69 - 23 - 2033/3.4=7, 458/4.6=6...(8) H ALA 102 + QG GLU 99 OK 15 69 - 22 - 2033/3.4=7, 458/4.7=5...(7) H ALA 102 - HG3 GLU 360 lone 8 83 - 9 - 2244/1.8=2, 171/5.0=1 H ALA 102 - HG3 GLU 60 lone 8 83 - 9 - 2244/1.8=2 H LEU 45 - HG3 GLU 360 lone 7 98 - 7 - 2244/1.8=2, 171/5.0=1 H LEU 45 - HG3 GLU 60 lone 5 98 - 5 - 2244/1.8=1 H LEU 62 - QG GLU 99 lone 2 73 - 3 - H LEU 62 - QG GLU 399 lone 2 73 - 3 - H LEU 45 - QG GLU 399 lone 1 86 - 2 - H LEU 45 - QG GLU 99 lone 1 86 - 2 - H GLN 64 - QG GLU 399 lone 1 53 - 2 - H GLN 64 - QG GLU 99 lone 1 53 - 2 - Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 4 out of 6 assignments used, quality = 0.76: HE21 GLN 64 + HG2 GLU 360 OK 42 100 - 43 - 2238/1.8=13, ~2237=9...(11) HE21 GLN 64 + HG2 GLU 60 OK 42 100 - 42 - 2238/1.8=13, ~2237=9...(11) H LEU 122 + HG2 GLU 360 OK 15 98 - 16 - 4.0/2232=6, 4.6/2243=4 H LEU 122 + HG2 GLU 60 OK 14 98 - 15 - 4.0/2232=6, 4.6/2243=4 H PHE 47 - HG2 GLU 360 lone 1 100 - 1 - H PHE 47 - HG2 GLU 60 lone 1 100 - 1 - 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...(4) H GLU 114 - HG2 GLU 60 OK 13 99 - 14 - 1276=4, 2252/3.0=3...(4) H ARG 123 - HG2 GLU 360 OK 13 89 - 15 - 4.6/2232=5, 2252/3.0=3...(5) H ARG 123 - HG2 GLU 60 OK 12 89 - 14 - 4.6/2232=5, 2252/3.0=3...(4) H LEU 118 - HG2 GLU 360 lone 5 96 - 6 - 2252/3.0=1, 2249/3.0=1 H LEU 118 - HG2 GLU 60 lone 5 96 - 5 - 2252/3.0=1, 2249/3.0=1 H GLN 82 - HG2 GLU 360 lone 2 63 - 3 - 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 = 0.63: H LEU 62 + HG2 GLU 360 OK 33 87 - 38 - 177/5.0=9, 175/5.0=9...(10) H LEU 62 + HG2 GLU 60 OK 25 87 - 29 - 175/5.1=8, 2241/1.8=7...(8) H GLN 64 + HG2 GLU 360 OK 15 65 - 23 - 6.7/2242=7, 2241/1.8=5...(6) H GLN 64 + HG2 GLU 60 OK 13 65 - 21 - 6.7/2242=7, 2241/1.8=4...(5) H ALA 102 - HG2 GLU 360 lone 6 83 - 7 - 2241/1.8=2, 171/5.0=1 H ALA 102 - HG2 GLU 60 lone 6 83 - 7 - 2241/1.8=2, 171/5.1=1 H LEU 45 - HG2 GLU 360 lone 5 98 - 5 - 2241/1.8=2, 171/5.0=1 H LEU 45 - HG2 GLU 60 lone 4 98 - 4 - 2241/1.8=1 Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 3.98 A): 4 out of 8 assignments used, quality = 0.91: H GLU 60 + HG2 GLU 60 OK 78 97 - 80 - 5.1=47, 2251/3.0=16...(13) H GLU 60 + HG2 GLU 360 OK 50 97 - 52 - 2239/1.8=9, 2251/3.0=9...(19) H GLN 105 + HG2 GLU 360 OK 13 97 - 13 - 2239/1.8=2, 1217/3.0=2...(6) H GLN 105 + HG2 GLU 60 OK 10 97 - 11 - 2239/1.8=2, 1217/3.0=2...(4) H GLY 39 - HG2 GLU 360 lone 9 97 - 9 - 2239/1.8=2, 2251/3.0=2...(4) H GLY 39 - HG2 GLU 60 lone 7 97 - 7 - 2239/1.8=1, 2251/3.0=1 H CYS 69 - HG2 GLU 360 lone 6 100 - 6 - 2239/1.8=1, 987/3.0=1 H CYS 69 - HG2 GLU 60 lone 5 100 - 5 - 987/3.0=1, 2239/1.8=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 47 100 - 48 - 830=8, 172/3.6=8...(15) H CYS 69 - HA GLU 67 OK 16 89 - 18 - 959/3.6=8, 987/2.5=4...(5) H CYS 69 - HA GLU 367 OK 14 89 - 16 - 959/3.6=6, 987/2.5=3...(6) H GLY 39 - HA GLU 360 OK 12 100 - 12 - 638=3, 2251/3.0=1, 174/3.6=1 H GLY 39 - HA GLU 60 OK 11 100 - 10 - 638=2, 2251/3.0=1 H GLU 60 - HA GLU 67 OK 11 90 - 12 - 830=2, 861/2.5=1, 959/3.6=1 H GLN 105 - HA GLU 360 OK 11 100 - 10 - 1217/3.0=2, 174/3.6=2...(4) H GLU 60 - HA GLU 367 OK 10 90 - 11 - 830=2, 861/2.5=1 H GLN 105 - HA GLU 60 lone 9 100 - 9 - 1217/3.0=2, 174/3.6=2 H CYS 69 - HA GLU 360 lone 6 99 - 6 - 174/3.6=1 H GLY 39 - HA GLU 67 lone 6 90 - 6 - 638=1, 959/3.6=1, 2518/4.8=1 H CYS 69 - HA GLU 60 lone 6 99 - 5 - H GLY 39 - HA GLU 367 lone 5 90 - 5 - 638=1, 959/3.6=1 H GLN 105 - HA GLU 67 lone 4 90 - 4 - H GLN 105 - HA GLU 367 lone 3 90 - 4 - Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.20 A): 6 out of 20 assignments used, quality = 0.78: H LEU 62 + HA GLU 360 OK 35 99 - 36 - 175/3.0=11, 177/3.6=11...(7) H LEU 62 + HA GLU 60 OK 33 99 - 34 - 177/3.6=13, 175/3.0=10...(7) H GLN 64 + HA GLU 360 OK 20 100 - 20 - 4.7/389=5, 3.5/2225=4...(6) H GLN 64 + HA GLU 60 OK 18 100 - 18 - 4.7/389=4, 3.5/2225=3...(6) H GLN 64 + HA GLU 367 OK 11 91 - 13 - 3.5/2225=3, 4.7/389=2...(5) H GLN 64 + HA GLU 67 OK 11 91 - 12 - 3.5/2225=3, 910/2.5=2...(5) H LEU 93 - HA GLU 360 lone 7 99 - 7 - 173/3.6=3, 171/3.0=1 H LEU 93 - HA GLU 60 lone 7 99 - 7 - 173/3.6=3, 171/3.0=1 H LEU 62 - HA GLU 367 lone 6 88 - 7 - 4.6/389=2, 881/2.5=1 H LEU 62 - HA GLU 67 lone 6 88 - 7 - 4.6/389=2 H LEU 93 - HA GLU 367 lone 5 89 - 6 - 441/2.9=3 H LEU 93 - HA GLU 67 lone 5 89 - 6 - 441/3.0=3 H LEU 45 - HA GLU 360 lone 4 89 - 5 - H LEU 45 - HA GLU 60 lone 4 89 - 4 - H LEU 45 - HA GLU 67 lone 2 76 - 2 - H LEU 45 - HA GLU 367 lone 1 76 - 2 - HE1 HIS 51 - HA GLU 360 lone 1 57 - 2 - HE1 HIS 51 - HA GLU 60 lone 1 57 - 2 - HE1 HIS 51 - HA GLU 67 lone 0 47 - 1 - HE1 HIS 51 - HA GLU 367 lone 0 47 - 1 - Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 2 out of 20 assignments used, quality = 0.89: H ALA 61 + HA GLU 60 OK 85 85 - 100 - 3.6=100 H ALA 61 + HA GLU 360 OK 27 85 - 33 - 174/3.0=9, ~1671=4...(11) H ALA 117 - HA GLU 367 poor 10 86 - 11 - 578=2, 3.6/1624=2...(5) H ALA 117 - HA GLU 67 poor 9 86 - 11 - 578=2, 3.6/1624=2...(5) H ALA 117 - HA GLU 360 lone 8 97 - 8 - 3.6/1624=2, 578=2 H ALA 61 - HA GLU 367 poor 8 72 - 11 - ~2259=2, ~1668=2, 891/2.5=1 H ALA 117 - HA GLU 60 lone 8 97 - 8 - 3.6/1624=2, 578=1 H ALA 61 - HA GLU 67 poor 8 72 - 11 - ~2259=2, ~1668=2, 891/2.5=1 H GLY 94 - HA GLU 60 lone 4 100 - 4 - 1174/4.2=1 H GLY 94 - HA GLU 360 lone 4 100 - 4 - H GLU 90 - HA GLU 67 lone 4 64 - 6 - 402/3.0=1 H VAL 77 - HA GLU 360 lone 4 97 - 4 - 1015/4.1=1 H GLU 90 - HA GLU 367 lone 4 64 - 6 - 402/2.9=1 H VAL 77 - HA GLU 60 lone 4 97 - 4 - 1015/4.2=1 H VAL 77 - HA GLU 367 lone 3 85 - 3 - 1015/3.7=1 H VAL 77 - HA GLU 67 lone 3 85 - 3 - H GLY 94 - HA GLU 67 lone 2 90 - 2 - H GLY 94 - HA GLU 367 lone 2 90 - 2 - H GLU 90 - HA GLU 60 lone 1 76 - 2 - H GLU 90 - HA GLU 360 lone 1 76 - 2 - Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 3.79 A): 6 out of 24 assignments used, quality = 0.83: H ALA 61 + HB2 GLU 60 OK 56 71 - 79 - 4.4=65, 2252/1.8=13...(9) H ALA 61 + HB2 GLU 360 OK 22 71 - 31 - 172/4.0=7, 2252/1.8=5...(10) H ARG 123 + HB2 GLU 360 OK 18 97 - 18 - 2243/3.0=5, 2240/3.0=5...(5) H ARG 123 + HB2 GLU 60 OK 17 97 - 17 - 2243/3.0=5, 2240/3.0=4...(5) H GLU 114 + HB2 GLU 360 OK 15 92 - 17 - 2243/3.0=6, 2240/3.0=5 H GLU 114 + HB2 GLU 60 OK 15 92 - 16 - 2243/3.0=5, 2240/3.0=4 H LEU 118 - HB2 GLU 360 lone 8 85 - 9 - 2243/3.0=2, 2240/3.0=2...(4) H LEU 118 - HB2 GLU 60 lone 8 85 - 9 - 2243/3.0=2, 2240/3.0=2...(4) H ALA 61 - QB GLU 367 poor 8 66 - 11 - 2.9/1607=2, 891=2...(4) H ALA 61 - QB GLU 67 poor 8 66 - 11 - 2.9/1607=2, ~2259=2...(4) H ALA 61 - HB3 GLN 364 poor 5 33 - 15 - 2.9/1607=2, 173/4.0=2...(5) H ALA 61 - HB3 GLN 64 poor 5 33 - 14 - 2.9/1607=2, 173/3.6=2...(5) H LEU 118 - QB GLU 367 lone 4 80 - 5 - H LEU 118 - QB GLU 67 lone 4 80 - 5 - H GLU 114 - QB GLU 67 lone 4 87 - 4 - H GLU 114 - QB GLU 367 lone 3 87 - 4 - H ARG 123 - HB3 GLN 364 lone 2 52 - 3 - 603/4.6=1 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 LEU 118 - HB3 GLN 364 lone 1 42 - 3 - H LEU 118 - HB3 GLN 64 lone 1 42 - 3 - H GLU 114 - HB3 GLN 364 lone 0 47 - 1 - H GLU 114 - HB3 GLN 64 lone 0 47 - 1 - Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 4 out of 24 assignments used, quality = 0.84: H GLU 60 + HB2 GLU 60 OK 65 89 - 73 - 4.0=50, 2251/1.8=14...(11) H GLU 60 + HB2 GLU 360 OK 36 89 - 41 - 2251/1.8=8, 861=6...(15) H CYS 69 + QB GLU 67 OK 17 96 - 18 - 959/4.0=6, 987=4...(7) H CYS 69 + QB GLU 367 OK 14 96 - 15 - 959/4.0=4, 987=3...(6) H GLU 60 - QB GLU 67 poor 9 84 - 10 - 861=2 H GLU 60 - QB GLU 367 lone 8 84 - 10 - 861=2 H GLN 105 - HB2 GLU 360 lone 7 87 - 8 - 1217/1.8=2, 2245/3.0=1...(4) H GLN 105 - HB2 GLU 60 lone 6 87 - 7 - 1217/1.8=2, 2245/3.0=1 H GLY 39 - HB2 GLU 360 lone 6 89 - 6 - 2251/1.8=1, 638/3.0=1 H CYS 69 - HB2 GLU 360 lone 5 99 - 5 - 987=1 H GLY 39 - HB2 GLU 60 lone 5 89 - 6 - 2251/1.8=1, 638/3.0=1 H CYS 69 - HB2 GLU 60 lone 5 99 - 5 - 987=1 H GLY 39 - QB GLU 67 lone 3 84 - 4 - H GLN 105 - QB GLU 67 lone 3 82 - 4 - H GLN 105 - QB GLU 367 lone 3 82 - 3 - H GLY 39 - QB GLU 367 lone 3 84 - 3 - H GLU 60 - HB3 GLN 364 lone 2 44 - 5 - H GLU 60 - HB3 GLN 64 lone 2 44 - 5 - 171/3.6=1 H CYS 69 - HB3 GLN 64 lone 2 54 - 3 - H CYS 69 - HB3 GLN 364 lone 1 54 - 3 - H GLY 39 - HB3 GLN 364 lone 1 44 - 1 - H GLY 39 - HB3 GLN 64 lone 1 44 - 1 - 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): 3 out of 16 assignments used, quality = 0.89: H GLU 60 + HB3 GLU 60 OK 78 97 - 80 - 4.0=61, 2250/1.8=12...(13) H GLU 60 + HB3 GLU 360 OK 44 97 - 46 - 862=10, 2250/1.8=7...(15) H GLN 105 + HB3 GLU 360 OK 11 97 - 11 - 1217=3, 2245/3.0=2...(5) H GLN 105 - HB3 GLU 60 lone 9 97 - 9 - 1217=3, 2245/3.0=1...(5) H GLY 39 - HB3 GLU 360 lone 7 97 - 7 - 638/3.0=1, 2250/1.8=1...(4) H GLY 39 - HB3 GLU 60 lone 6 97 - 6 - 638/3.0=1 H CYS 69 - HB3 GLU 360 lone 5 100 - 5 - 987/1.8=1 H CYS 69 - HB3 GLU 60 lone 4 100 - 4 - 987/1.8=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 0 93 - 1 - H GLY 39 - HB2 GLU 81 lone 0 93 - 1 - H CYS 69 - HB2 GLU 81 lone 0 97 - 0 - H CYS 69 - HB2 GLU 381 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 = 0.75: H ALA 61 + HB3 GLU 60 OK 47 71 - 66 - 4.4=55, 2249/1.8=9...(7) H ALA 61 + HB3 GLU 360 OK 17 71 - 24 - 172/4.0=6, 4.6/2251=4...(8) H ARG 123 + HB3 GLU 360 OK 16 97 - 16 - 2243/3.0=5, 2240/3.0=4...(5) H ARG 123 + HB3 GLU 60 OK 15 97 - 15 - 2243/3.0=4, 2240/3.0=4...(5) H GLU 114 + HB3 GLU 360 OK 12 92 - 13 - 2243/3.0=5, 2240/3.0=4 H GLU 114 + HB3 GLU 60 OK 12 92 - 13 - 2243/3.0=5, 2240/3.0=4 H LEU 118 - HB3 GLU 360 lone 6 85 - 6 - 2243/3.0=2, 2240/3.0=2 H LEU 118 - HB3 GLU 60 lone 5 85 - 6 - 2243/3.0=2, 2240/3.0=2 H GLU 114 - HB2 GLU 81 lone 4 86 - 4 - 3.6/490=1 H GLU 114 - HB2 GLU 381 lone 4 86 - 4 - 3.6/490=1 H ALA 61 - HB2 GLU 81 lone 1 65 - 2 - H ALA 61 - HB2 GLU 381 lone 1 65 - 2 - H LEU 118 - HB2 GLU 381 lone 1 79 - 1 - H LEU 118 - HB2 GLU 81 lone 1 79 - 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): 0 out of 18 assignments used, low quality = 0.41: H GLN 71 - QB GLU 67 OK 29 91 - 31 - 2481/2.5=10, 2516/4.9=10...(9) H GLN 71 - QB GLU 367 OK 18 91 - 19 - 2481/2.5=6, 275=2...(8) H GLN 71 - HB3 GLN 64 poor 9 50 - 18 - 271/3.0=3, 275=2...(7) H GLN 71 - HB3 GLN 364 poor 9 50 - 18 - 271/3.0=3, 275=2...(7) H ARG 74 - QB GLU 67 poor 8 53 - 15 - 2481/2.5=3, 4.6/2464=2...(7) H ARG 74 - QB GLU 367 poor 8 53 - 15 - 2481/2.5=3, 4.6/2464=2...(7) H GLN 71 - HB2 GLU 360 lone 7 96 - 7 - 2481/3.0=3, 276/1.8=1 H GLN 71 - HB2 GLU 60 lone 7 96 - 7 - 2481/3.0=2, 276/1.8=1 H TYR 52 - QB GLU 67 lone 5 69 - 7 - 2516/4.9=2, 2481/2.5=1 H ARG 74 - HB2 GLU 360 lone 4 57 - 7 - 4.6/2236=2, 2481/3.0=1 H TYR 52 - HB3 GLN 364 poor 4 34 - 11 - 4.1/2048=3, 4.1/2043=3 H TYR 52 - HB3 GLN 64 poor 4 34 - 11 - 4.1/2048=3, 4.1/2043=3 H TYR 52 - QB GLU 367 lone 4 69 - 5 - 793/4.9=1 H ARG 74 - HB2 GLU 60 lone 4 57 - 6 - 4.6/2236=1, 2481/3.0=1 H TYR 52 - HB2 GLU 60 lone 2 73 - 3 - H TYR 52 - HB2 GLU 360 lone 2 73 - 3 - H ARG 74 - HB3 GLN 364 lone 1 26 - 5 - 4.6/2464=1 H ARG 74 - HB3 GLN 64 lone 1 26 - 5 - 4.6/2464=1 Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 1 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 28 99 - 28 - 177/3.0=10, 1670/2.1=9...(5) H GLN 64 - HA ALA 361 OK 13 100 - 13 - 173/3.0=3, 1670/2.1=2...(5) H GLN 64 - HA ALA 61 OK 13 100 - 13 - 173/3.0=3, 1670/2.1=2...(5) H LEU 93 - HA ALA 361 lone 8 99 - 8 - 1670/2.1=3, 173/3.0=3 H LEU 93 - HA ALA 61 lone 8 99 - 8 - 1670/2.1=3, 173/3.0=3 H LEU 45 - HA ALA 361 lone 4 89 - 5 - 8147/2.1=2 H LEU 45 - HA ALA 61 lone 4 89 - 4 - 8147/2.1=2 H GLN 64 - HA ARG 108 lone 4 75 - 5 - 4.7/207=1 H GLN 64 - HA ARG 408 lone 4 75 - 5 - H GLN 64 - HA GLN 107 lone 3 96 - 3 - H GLN 64 - HA GLN 407 lone 3 96 - 3 - H LEU 62 - HA GLN 107 lone 3 93 - 3 - H LEU 62 - HA GLN 407 lone 2 93 - 3 - H LEU 62 - HA ARG 108 lone 2 71 - 3 - H LEU 62 - HA ARG 408 lone 2 71 - 3 - H LEU 45 - HA ARG 408 lone 1 60 - 2 - 130/4.8=1 H LEU 45 - HA ARG 108 lone 1 60 - 2 - 130/4.8=1 H LEU 93 - HA ARG 108 lone 1 73 - 1 - H LEU 93 - HA ARG 408 lone 1 73 - 1 - H LEU 93 - HA GLN 407 lone 1 95 - 1 - H LEU 93 - HA GLN 107 lone 1 95 - 1 - H LEU 45 - HA GLN 107 lone 0 82 - 1 - H LEU 45 - HA GLN 407 lone 0 82 - 1 - HE1 HIS 51 - HA ALA 361 lone 0 57 - 0 - HE1 HIS 51 - HA ALA 61 lone 0 57 - 0 - HE1 HIS 51 - HA GLN 407 lone 0 52 - 0 - HE1 HIS 51 - HA GLN 107 lone 0 52 - 0 - HE1 HIS 51 - HA ARG 108 lone 0 36 - 0 - HE1 HIS 51 - HA ARG 408 lone 0 36 - 0 - Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 4.54 A): 6 out of 24 assignments used, quality = 0.81: H GLU 60 + HA ALA 361 OK 40 97 - 42 - 172/3.0=14, 1671/2.1=13...(5) H GLU 60 + HA ALA 61 OK 39 97 - 40 - 172/3.0=18, 1671/2.1=13 H GLN 105 + HA GLN 107 OK 19 91 - 21 - 509/3.0=11, 512/5.7=3...(5) H GLN 105 + HA GLN 407 OK 16 91 - 18 - 509/3.0=9, 512/5.7=3...(5) H GLN 105 + HA ALA 361 OK 13 97 - 13 - 1671/2.1=4, 174/3.0=3, 175/3.6=2 H GLN 105 + HA ALA 61 OK 12 97 - 12 - 1671/2.1=4, 174/3.0=2, 175/3.6=2 H CYS 69 - HA ALA 361 lone 9 100 - 9 - 1671/2.1=3, 174/3.0=2, 175/3.6=2 H CYS 69 - HA ALA 61 lone 9 100 - 8 - 1671/2.1=3, 175/3.6=2, 174/3.0=1 H GLN 105 - HA ARG 108 poor 7 69 - 10 - 516/3.8=6 H GLN 105 - HA ARG 408 poor 7 69 - 10 - 516/3.8=6 H GLU 60 - HA GLN 107 lone 6 92 - 6 - 509/3.0=2, 512/5.7=1 H GLU 60 - HA GLN 407 lone 6 92 - 6 - 509/3.0=2 H GLY 39 - HA ALA 361 lone 5 97 - 5 - 174/3.0=2, 1671/2.1=2 H GLY 39 - HA ALA 61 lone 5 97 - 5 - 1671/2.1=1, 174/3.0=1 H CYS 69 - HA ARG 108 lone 3 75 - 5 - H CYS 69 - HA ARG 408 lone 3 75 - 5 - H CYS 69 - HA GLN 107 lone 3 96 - 3 - H CYS 69 - HA GLN 407 lone 3 96 - 3 - H GLU 60 - HA ARG 108 lone 2 70 - 3 - H GLU 60 - HA ARG 408 lone 2 70 - 3 - H GLY 39 - HA GLN 107 lone 2 92 - 2 - H GLY 39 - HA GLN 407 lone 2 92 - 2 - H GLY 39 - HA ARG 108 lone 1 70 - 1 - H GLY 39 - HA ARG 408 lone 1 70 - 1 - Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.66: QE PHE 50 + HA ALA 361 OK 42 96 - 44 - 71=16, 1667/2.1=15...(6) QE PHE 50 + HA ALA 61 OK 41 96 - 44 - 71=16, 1667/2.1=15...(6) QE PHE 50 - HA GLN 107 lone 8 90 - 9 - 71=3, 264/2.5=2, 71/4.8=1 QE PHE 50 - HA GLN 407 lone 6 90 - 6 - 71=3, 264/2.5=2 QE PHE 50 - HA ARG 108 lone 5 67 - 8 - 71=3, 71/4.8=1, 264/4.7=1 QE PHE 50 - HA ARG 408 lone 3 67 - 5 - 71=2 Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 18 assignments used, low quality = 0.00: H GLU 67 - HA ALA 361 lone 6 97 - 7 - 952/2.1=2 H GLU 67 - HA ALA 61 lone 6 97 - 7 - 952/2.1=2 HH2 TRP 72 - HA ALA 361 lone 3 100 - 3 - HH2 TRP 72 - HA ALA 61 lone 3 100 - 3 - QE PHE 47 - HA ARG 108 lone 3 36 - 8 - 92=3, 3654/5.2=1, 314/3.0=1 QE PHE 47 - HA ALA 361 lone 3 57 - 5 - 1668/2.1=2, 92=2 QE PHE 47 - HA ALA 61 lone 3 57 - 5 - 1668/2.1=2, 92=2 QE PHE 47 - HA ARG 408 lone 3 36 - 8 - 92=3, 3654/5.3=1, 314/3.0=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 - 3654/5.2=1 QE PHE 47 - HA GLN 107 lone 2 52 - 3 - 92/4.8=1 H GLU 67 - HA ARG 108 lone 1 69 - 1 - H GLU 67 - HA ARG 408 lone 1 69 - 1 - HH2 TRP 72 - HA GLN 107 lone 1 96 - 1 - HH2 TRP 72 - HA GLN 407 lone 1 96 - 1 - QE PHE 47 - HA GLN 407 lone 1 52 - 2 - 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 74 100 - 74 - 2269=14, 2271/3.1=6...(36) ?HB3 LEU 73 - QD2 LEU 362 poor 8 69 - 12 - 2279/2.1=1, 770/3.1=1 ?HB3 LEU 73 - QD2 LEU 62 poor 8 69 - 11 - 2279/2.1=1, 770/3.1=1 Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 8 out of 8 assignments used, quality = 0.94: QD1 LEU 65 + QD2 LEU 62 OK 48 90 - 53 - 2361=8, 2.1/2374=6...(18) QD1 LEU 65 + QD2 LEU 362 OK 46 90 - 52 - 2361=8, 2.1/2374=6...(17) HG LEU 73 + QD2 LEU 62 OK 35 78 - 44 - 3.0/8208=5, 2.1/1777=5...(16) HG LEU 73 + QD2 LEU 362 OK 34 78 - 44 - 3.0/8208=5, ~1781=5...(14) ?HB3 LEU 73 + QD2 LEU 62 OK 19 97 - 20 - 149/8215=2, 2280/2.1=2...(4) ?HB3 LEU 73 + QD2 LEU 362 OK 18 97 - 18 - 2280/2.1=1, 887/4.7=1 QD2 LEU 93 + QD2 LEU 62 OK 13 63 - 21 - 4.8/1173=3, 3290/8216=2...(9) QD2 LEU 93 + QD2 LEU 362 OK 12 63 - 19 - 4.8/1173=3, 2.1/2262=1...(7) Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 10 out of 22 assignments used, quality = 0.92: QG1 VAL 88 + QD2 LEU 362 OK 55 100 - 55 - 8196=19, 2.1/3148=10...(14) QG1 VAL 88 + QD2 LEU 62 OK 41 100 - 41 - 8196=9, 2.1/3148=6...(12) QG2 ILE 100 + QD2 LEU 62 OK 18 98 - 19 - ~3462=2, ~8305=2...(5) QG2 ILE 100 + QD2 LEU 362 OK 18 98 - 18 - ~3462=2, 2270/2.1=2...(5) HB3 LEU 96 + QD2 LEU 62 OK 14 97 - 14 - 3.0/8209=1, 2270/2.1=1...(4) HB3 LEU 96 + QD2 LEU 362 OK 12 97 - 13 - 2270/2.1=1, 3.0/8209=1, ~3320=1 QG1 VAL 77 + QD2 LEU 362 OK 12 99 - 12 - 8196=3, 8197/3.1=1, 2270/2.1=1 QG1 VAL 77 + QD2 LEU 62 OK 12 99 - 12 - 8196=3, 8197/3.1=1 QD1 LEU 93 + QD2 LEU 62 OK 11 68 - 16 - 4.8/1173=2, 2.1/2261=2...(6) QD1 LEU 93 + QD2 LEU 362 OK 11 68 - 16 - 4.8/1173=3, 2.1/2261=1...(5) QD2 LEU 86 - QD2 LEU 362 poor 9 85 - 10 - 4.3/1100=1 QD2 LEU 86 - QD2 LEU 62 poor 9 85 - 10 - 4.3/1100=1 QD2 LEU 118 - QD2 LEU 62 lone 8 99 - 8 - 2270/2.1=1 QD2 LEU 118 - QD2 LEU 362 lone 8 99 - 8 - QD1 LEU 118 - QD2 LEU 62 lone 6 76 - 8 - 3923/4.4=1 QD1 LEU 118 - QD2 LEU 362 lone 6 76 - 8 - 3923/4.7=1 QG2 VAL 77 - QD2 LEU 362 lone 6 76 - 8 - 2.1/8196=2 QG2 VAL 77 - QD2 LEU 62 lone 6 76 - 8 - 2.1/8196=2 QD1 ILE 100 - QD2 LEU 62 lone 5 60 - 8 - QD1 ILE 100 - QD2 LEU 362 lone 5 60 - 8 - ?HB3 LEU 73 - QD2 LEU 62 lone 4 100 - 4 - ?HB3 LEU 73 - QD2 LEU 362 lone 4 100 - 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 74 100 - 74 - 2.1/2260=13, 2278=9...(31) QB ALA 115 - QD2 LEU 62 OK 38 97 - 39 - 1678=5, 4.6/1618=3...(14) QB ALA 115 - QD2 LEU 362 OK 36 97 - 37 - 1678=5, 4.6/1618=3...(12) HB3 LEU 45 - QD2 LEU 62 OK 26 100 - 26 - 2272/2.1=2, 45/3.1=2...(11) HB3 LEU 45 - QD2 LEU 362 OK 26 100 - 26 - 2272/2.1=2, 45/3.1=2...(11) HB3 LEU 93 - QD2 LEU 362 poor 9 71 - 13 - 4.0/1173=3, 3.1/2261=1 HB3 LEU 93 - QD2 LEU 62 poor 9 71 - 13 - 4.0/1173=2, 3.1/2261=1 ?HB3 LEU 73 - QD2 LEU 62 lone 1 77 - 1 - ?HB3 LEU 73 - QD2 LEU 362 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 61 78 - 78 - 2271/2.1=11, 3.1/2260=10...(40) QG2 THR 56 - QD2 LEU 362 lone 8 98 - 8 - 1774/4.7=2, 2271/2.1=1 HG3 GLN 91 - QD2 LEU 62 lone 8 95 - 8 - 5.1/2312=2, 3.6/2289=1 HG3 GLN 91 - QD2 LEU 362 lone 7 95 - 8 - 5.1/2312=1, 3.6/2289=1 QG2 THR 56 - QD2 LEU 62 lone 7 98 - 7 - 1774/4.4=2, 2271/2.1=1 ?HB3 LEU 73 - QD2 LEU 362 lone 6 89 - 6 - 2271/2.1=1 ?HB3 LEU 73 - QD2 LEU 62 lone 5 89 - 6 - 2271/2.1=1 Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 4 out of 20 assignments used, quality = 0.99: HB3 PRO 112 + QD2 LEU 362 OK 86 95 - 91 - 1.8/8264=26, 2.3/8268=26...(29) HB3 PRO 112 + QD2 LEU 62 OK 68 95 - 72 - 3791/2.1=10, 1.8/3752=8...(28) QB ALA 61 + QD2 LEU 62 OK 57 100 - 57 - 8145/8215=13...(11) QB ALA 61 + QD2 LEU 362 OK 48 100 - 48 - 1596/2.1=10, 1595=7...(12) HB3 GLU 113 - QD2 LEU 362 OK 30 76 - 40 - ~3835=5, 3.0/8156=5...(13) HB3 GLU 113 - QD2 LEU 62 OK 30 76 - 40 - ~3835=5, ~3832=5...(13) HB3 PRO 109 - QD2 LEU 62 OK 18 98 - 19 - 3686/2.1=3, 2274/2.1=2...(6) HB3 PRO 109 - QD2 LEU 362 OK 18 98 - 18 - 3686/2.1=3, 2274/2.1=1...(6) HG LEU 96 - QD2 LEU 62 poor 10 81 - 12 - ~3320=2, 3360/8215=2, 3.0/2262=1 HG LEU 96 - QD2 LEU 362 poor 8 81 - 10 - ~3320=2, 3.0/2262=1 HB2 LYS 80 - QD2 LEU 362 poor 8 78 - 10 - HB2 LYS 80 - QD2 LEU 62 poor 8 78 - 10 - QB ARG 46 - QD2 LEU 62 lone 4 60 - 7 - ~667=1 QB ARG 46 - QD2 LEU 362 lone 4 60 - 6 - ~667=1 HB2 ARG 74 - QD2 LEU 362 lone 3 68 - 4 - 4.0/1002=1 HB2 ARG 74 - QD2 LEU 62 lone 3 68 - 4 - 4.0/1002=1 HB3 ARG 103 - QD2 LEU 62 lone 2 81 - 2 - HB3 ARG 103 - QD2 LEU 362 lone 2 81 - 2 - HB2 ARG 124 - QD2 LEU 62 lone 1 100 - 1 - HB2 ARG 124 - QD2 LEU 362 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 = 1.00: HB2 PRO 112 + QD2 LEU 362 OK 93 100 - 93 - 8264=33, 1.8/8266=29...(29) HB2 PRO 112 + QD2 LEU 62 OK 75 100 - 75 - 3792/2.1=11, 3752=11...(29) QB GLN 59 + QD2 LEU 362 OK 57 97 - 58 - ~2196=6, 2.5/2195=6...(23) QB GLN 59 + QD2 LEU 62 OK 55 97 - 57 - ~2196=6, 2.5/2195=6...(22) HG2 PRO 109 - QD2 LEU 62 OK 19 99 - 19 - 2.3/8209=2, ~3686=2...(7) HG2 PRO 109 - QD2 LEU 362 OK 18 99 - 19 - 2.3/8209=2, ~3686=2...(7) HB3 PRO 58 - QD2 LEU 62 OK 12 71 - 17 - 4.0/8218=3, 8254/8215=3...(7) QB GLU 114 - QD2 LEU 62 OK 10 93 - 11 - 3.9/2312=3, 3.4/8217=2 HB3 PRO 58 - QD2 LEU 362 OK 10 71 - 14 - 4.0/8218=3, 8257/1618=1...(4) QB GLU 114 - QD2 LEU 362 OK 10 93 - 11 - 3.9/2312=3, 3.4/8217=2 HB2 GLU 60 - QD2 LEU 362 poor 8 68 - 12 - 4.4/8217=4, 881/4.7=1...(4) HB2 GLU 60 - QD2 LEU 62 lone 7 68 - 10 - 4.4/8217=4, 881/4.4=1 HG3 PRO 97 - QD2 LEU 62 lone 6 100 - 6 - QB GLU 67 - QD2 LEU 362 lone 6 78 - 7 - 4.7/3836=1, 3.3/2310=1 QB GLU 85 - QD2 LEU 62 lone 5 76 - 7 - 4.7/2939=2, 3.9/1100=2 QB GLU 67 - QD2 LEU 62 lone 5 78 - 6 - 4.7/3836=1, 3.3/2310=1 QB GLU 85 - QD2 LEU 362 lone 5 76 - 7 - 4.7/2939=2, 3.9/1100=2 HB2 LEU 118 - QD2 LEU 62 lone 5 81 - 6 - HG3 PRO 97 - QD2 LEU 362 lone 5 100 - 5 - HB2 LEU 118 - QD2 LEU 362 lone 5 81 - 6 - QB GLN 105 - QD2 LEU 62 lone 5 100 - 5 - QB GLN 105 - QD2 LEU 362 lone 4 100 - 4 - QB PRO 75 - QD2 LEU 62 lone 4 97 - 4 - QB PRO 75 - QD2 LEU 362 lone 3 97 - 4 - HG3 PRO 98 - QD2 LEU 62 lone 3 100 - 3 - HG3 PRO 98 - QD2 LEU 362 lone 2 100 - 2 - HB3 PRO 38 - QD2 LEU 62 lone 2 83 - 2 - HB3 PRO 38 - QD2 LEU 362 lone 2 83 - 2 - HG3 PRO 40 - QD2 LEU 362 lone 2 97 - 2 - HG3 PRO 40 - QD2 LEU 62 lone 2 97 - 2 - Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 6 out of 10 assignments used, quality = 0.95: HG2 GLN 59 + QD2 LEU 362 OK 54 99 - 55 - 2208/2.1=14, ~2207=11...(12) HG2 GLN 59 + QD2 LEU 62 OK 52 99 - 53 - 2208/2.1=12, ~2207=10...(12) HG2 GLU 113 + QD2 LEU 362 OK 33 60 - 55 - ~3835=13, 1.8/3834=10...(13) HG2 GLU 113 + QD2 LEU 62 OK 33 60 - 55 - ~3835=13, 1.8/3834=10...(13) QB GLU 90 + QD2 LEU 362 OK 26 76 - 34 - ~8305=6, 3.9/2312=5...(13) QB GLU 90 + QD2 LEU 62 OK 26 76 - 34 - ~8305=6, 3.9/2312=5...(13) HG3 GLN 64 - QD2 LEU 362 OK 13 96 - 14 - 2351/4.7=2, 4.8/2313=2...(5) HG3 GLN 64 - QD2 LEU 62 OK 13 96 - 14 - 2351/4.4=3, 4.8/2313=2...(5) HB3 CYS 69 - QD2 LEU 62 OK 12 93 - 13 - 2562/8207=3, 2557/3148=2 HB3 CYS 69 - QD2 LEU 362 OK 10 93 - 11 - 2557/3148=2, 2557/3148=1 Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 8 out of 12 assignments used, quality = 0.94: HB2 PHE 92 + QD2 LEU 362 OK 45 73 - 61 - 2.5/147=12, 1.8/8212=11...(15) HB2 PHE 92 + QD2 LEU 62 OK 42 73 - 57 - 1.8/8212=10, 4.1/2317=9...(17) HB3 PHE 92 + QD2 LEU 362 OK 37 65 - 56 - 2.5/147=12, 4.1/2317=9...(15) HB3 PHE 92 + QD2 LEU 62 OK 33 65 - 51 - 4.1/2317=9, 2.5/147=9...(16) HD2 ARG 66 + QD2 LEU 62 OK 24 97 - 25 - 1.8/8212=6, 3.2/8209=4...(6) HD2 ARG 66 + QD2 LEU 362 OK 23 97 - 23 - 1.8/8212=6, 3.2/8209=4...(6) HE2 LYS 80 + QD2 LEU 62 OK 11 100 - 11 - 2277/2.1=1, 4.8/8209=1 HE2 LYS 80 + QD2 LEU 362 OK 11 100 - 11 - 2277/2.1=2, 4.8/8209=1 HB2 CYS 49 - QD2 LEU 62 lone 5 100 - 5 - HB2 CYS 49 - QD2 LEU 362 lone 4 100 - 4 - HD2 ARG 78 - QD2 LEU 62 lone 3 92 - 3 - HD2 ARG 78 - QD2 LEU 362 lone 2 92 - 3 - 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 74 100 - 75 - 2260=19, 3.1/2271=6...(34) QD1 LEU 73 - QD1 LEU 362 OK 33 98 - 33 - 2278/2.1=3, 3.1/8301=3...(12) QD1 LEU 73 - QD1 LEU 62 OK 32 98 - 33 - 3.1/8301=3, 2278/2.1=3...(12) HB3 ARG 44 - QD1 LEU 362 lone 9 100 - 8 - HB3 ARG 44 - QD1 LEU 62 lone 8 100 - 8 - ?HB3 LEU 73 - QD1 LEU 362 lone 0 41 - 1 - ?HB3 LEU 73 - QD1 LEU 62 lone 0 41 - 1 - Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 3.83 A): 10 out of 20 assignments used, quality = 0.93: QG1 VAL 88 + QD1 LEU 362 OK 55 100 - 55 - 8196/2.1=17, 8197/3.1=11...(15) QG1 VAL 88 + QD1 LEU 62 OK 42 100 - 42 - 8196/2.1=8, 8197/3.1=6...(14) QG2 ILE 100 + QD1 LEU 62 OK 20 100 - 20 - 3.2/8305=5, 2262/2.1=3...(4) QG2 ILE 100 + QD1 LEU 362 OK 20 100 - 20 - 3.2/8305=5, 2262/2.1=3...(4) HB3 LEU 96 + QD1 LEU 62 OK 16 90 - 18 - 3.0/8302=3, 2262/2.1=2...(6) HB3 LEU 96 + QD1 LEU 362 OK 15 90 - 17 - 3.0/8302=2, 2262/2.1=2...(5) QG1 VAL 77 + QD1 LEU 362 OK 12 100 - 12 - 8196/2.1=2, 8197/3.1=2 QD2 LEU 118 + QD1 LEU 62 OK 12 97 - 13 - 2262/2.1=1 QG1 VAL 77 + QD1 LEU 62 OK 12 100 - 12 - 8196/2.1=2, 8197/3.1=2 QD2 LEU 118 + QD1 LEU 362 OK 12 97 - 12 - 2262/2.1=1 QD1 ILE 100 - QD1 LEU 62 poor 8 73 - 12 - 4.2/8305=4, ~2262=1 QD1 ILE 100 - QD1 LEU 362 poor 8 73 - 11 - 4.2/8305=4, ~2262=1 QG2 VAL 77 - QD1 LEU 362 lone 8 87 - 9 - ~8196=1, ~2262=1 QD2 LEU 86 - QD1 LEU 362 lone 8 93 - 8 - 2262/2.1=1 QG2 VAL 77 - QD1 LEU 62 lone 8 87 - 9 - ~8196=1, ~2262=1 QD2 LEU 86 - QD1 LEU 62 lone 8 93 - 8 - 2262/2.1=1 QD1 LEU 118 - QD1 LEU 62 poor 7 63 - 11 - 3923/4.4=2 QD1 LEU 118 - QD1 LEU 362 poor 7 63 - 11 - 3923/4.7=2 ?HB3 LEU 73 - QD1 LEU 362 lone 5 100 - 5 - ?HB3 LEU 73 - QD1 LEU 62 lone 5 100 - 5 - Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 2 out of 8 assignments used, quality = 0.92: HB3 LEU 62 + QD1 LEU 62 OK 78 78 - 100 - 3.1=100 HB3 LEU 62 + QD1 LEU 362 OK 62 78 - 80 - 2264/2.1=11, 3.1/2260=11...(39) QG2 THR 56 - QD1 LEU 362 lone 8 98 - 8 - 1774/4.7=2, 2264/2.1=1 QG2 THR 56 - QD1 LEU 62 lone 7 98 - 7 - 1774/4.4=2, 2264/2.1=1 ?HB3 LEU 73 - QD1 LEU 362 lone 6 89 - 6 - 2264/2.1=1 ?HB3 LEU 73 - QD1 LEU 62 lone 5 89 - 6 - 2264/2.1=1 HG3 GLN 91 - QD1 LEU 62 lone 5 95 - 6 - 1.8/8302=1, 2264/2.1=1 HG3 GLN 91 - QD1 LEU 362 lone 5 95 - 5 - 1.8/8302=1, 2264/2.1=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=15, 2279=11...(31) QB ALA 115 - QD1 LEU 62 OK 43 97 - 44 - 4.6/1619=7, 2.9/8310=7...(14) QB ALA 115 - QD1 LEU 362 OK 42 97 - 44 - 4.6/1619=7, 2.9/8310=7...(13) HB3 LEU 45 - QD1 LEU 362 OK 32 100 - 32 - 1.8/151=4, 2263/2.1=3...(14) HB3 LEU 45 - QD1 LEU 62 OK 32 100 - 32 - 1.8/151=4, 2263/2.1=3...(13) HB3 LEU 93 - QD1 LEU 362 poor 9 71 - 12 - 4.0/2304=2, 2263/2.1=1 HB3 LEU 93 - QD1 LEU 62 poor 9 71 - 12 - 4.0/2304=1, 2263/2.1=1 ?HB3 LEU 73 - QD1 LEU 62 lone 1 77 - 1 - ?HB3 LEU 73 - QD1 LEU 362 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 82 96 - 86 - 1.8/2271=14, 3.1/2260=12...(40) HB2 LEU 45 - QD1 LEU 362 OK 35 98 - 36 - 151=5, 1.8/2272=3...(13) HB2 LEU 45 - QD1 LEU 62 OK 34 98 - 35 - 151=5, 1.8/2272=3...(10) QB LEU 84 - QD1 LEU 362 OK 23 98 - 24 - 2939/2.1=4, ~2997=3...(8) QB LEU 84 - QD1 LEU 62 OK 23 98 - 23 - 2939/2.1=3, ~2997=3...(8) HG3 PRO 109 - QD1 LEU 62 OK 18 90 - 20 - 2.3/8302=3, ~3686=2...(8) HG3 PRO 109 - QD1 LEU 362 OK 18 90 - 20 - 2.3/8302=3, ~3686=2...(8) QE MET 83 - QD1 LEU 362 lone 10 98 - 10 - 1635/2.1=3, 8127/3.8=1 QD LYS 80 - QD1 LEU 362 poor 9 76 - 12 - 3.3/8302=2, 2.5/2277=1 QE MET 83 - QD1 LEU 62 lone 9 98 - 9 - 1635/2.1=3, 8127/4.0=1 QD LYS 80 - QD1 LEU 62 poor 9 76 - 12 - 3.3/8302=2, 2.5/2277=1 HB2 LEU 86 - QD1 LEU 362 lone 7 100 - 6 - HB2 LEU 86 - QD1 LEU 62 lone 6 100 - 6 - HG2 ARG 78 - QD1 LEU 62 lone 2 100 - 2 - HG2 ARG 78 - QD1 LEU 362 lone 2 100 - 2 - HG2 ARG 70 - QD1 LEU 362 lone 2 83 - 3 - HG2 ARG 70 - QD1 LEU 62 lone 2 83 - 2 - HB3 GLU 53 - QD1 LEU 362 lone 2 68 - 3 - HB3 GLU 53 - QD1 LEU 62 lone 2 68 - 2 - HB2 ARG 108 - QD1 LEU 62 lone 2 100 - 2 - HB2 ARG 108 - QD1 LEU 362 lone 2 100 - 2 - HG3 ARG 103 - QD1 LEU 62 lone 2 81 - 2 - HG3 ARG 103 - QD1 LEU 362 lone 1 81 - 2 - HG3 ARG 123 - QD1 LEU 362 lone 1 96 - 1 - QB ARG 48 - QD1 LEU 362 lone 1 87 - 1 - QB ARG 48 - QD1 LEU 62 lone 1 87 - 1 - HG3 ARG 123 - QD1 LEU 62 lone 1 96 - 1 - ?HB3 LEU 73 - QD1 LEU 362 lone 0 27 - 0 - ?HB3 LEU 73 - QD1 LEU 62 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 = 0.99: HB3 PRO 112 + QD1 LEU 362 OK 87 95 - 92 - 1.8/8265=29, 8267=24...(30) HB3 PRO 112 + QD1 LEU 62 OK 72 95 - 76 - 3791=12, 1.8/3792=10...(28) QB ALA 61 + QD1 LEU 62 OK 47 100 - 47 - 1596=10, 3.7/889=10...(12) QB ALA 61 + QD1 LEU 362 OK 46 100 - 46 - 1596=10, 3.7/889=9...(11) HB3 GLU 113 - QD1 LEU 362 OK 37 76 - 49 - 3.0/3837=9, 3.0/3835=8...(14) HB3 GLU 113 - QD1 LEU 62 OK 37 76 - 49 - 3.0/3837=8, 3.0/3835=8...(14) HB3 PRO 109 - QD1 LEU 62 OK 20 98 - 21 - 3686/2.1=3, 8209/2.1=2...(6) HB3 PRO 109 - QD1 LEU 362 OK 20 98 - 20 - 3686/2.1=3, 8209/2.1=2...(6) HG LEU 96 - QD1 LEU 62 poor 10 81 - 12 - ~3320=2, 8209/2.1=2...(4) HG LEU 96 - QD1 LEU 362 poor 9 81 - 11 - ~3320=2, 8209/2.1=2, 3.0/2270=1 HB2 LYS 80 - QD1 LEU 362 poor 9 78 - 11 - 8209/2.1=2 HB2 LYS 80 - QD1 LEU 62 poor 9 78 - 11 - 8209/2.1=2 QB ARG 46 - QD1 LEU 62 lone 4 60 - 7 - ~667=1, 2.5/2196=1 QB ARG 46 - QD1 LEU 362 lone 4 60 - 7 - ~667=1 HB2 ARG 74 - QD1 LEU 62 lone 2 68 - 3 - HB2 ARG 74 - QD1 LEU 362 lone 2 68 - 3 - HB3 ARG 103 - QD1 LEU 62 lone 2 81 - 2 - HB3 ARG 103 - QD1 LEU 362 lone 1 81 - 2 - HB2 ARG 124 - QD1 LEU 62 lone 1 100 - 1 - HB2 ARG 124 - QD1 LEU 362 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 = 1.00: HB2 PRO 112 + QD1 LEU 362 OK 93 100 - 93 - 8265=33, 8264/2.1=30...(31) HB2 PRO 112 + QD1 LEU 62 OK 76 100 - 76 - 3792=12, 1.8/3791=12...(28) QB GLN 59 + QD1 LEU 362 OK 60 97 - 62 - 2.5/2196=11, 3.3/8308=9...(24) QB GLN 59 + QD1 LEU 62 OK 59 97 - 61 - 2.5/2196=10, 3.3/8308=9...(23) HG2 PRO 109 - QD1 LEU 62 OK 20 99 - 20 - 2.3/8302=3, ~3686=2...(7) HG2 PRO 109 - QD1 LEU 362 OK 19 99 - 20 - 2.3/8302=3, ~3686=2...(7) QB GLU 114 - QD1 LEU 62 OK 15 93 - 16 - 3.9/1288=7, ~8217=1 QB GLU 114 - QD1 LEU 362 OK 15 93 - 16 - 3.9/1288=7, ~8217=1 HB3 PRO 58 - QD1 LEU 62 OK 14 71 - 19 - 4.0/8308=8, 170/8306=3...(4) HB3 PRO 58 - QD1 LEU 362 OK 12 71 - 17 - 4.0/8308=8, 8257/1619=2 HB2 GLU 60 - QD1 LEU 362 lone 6 68 - 9 - 881/4.7=1, 897/4.6=1, 2465/3.1=1 QB GLU 67 - QD1 LEU 362 lone 6 78 - 8 - 4.7/3837=2 QB GLU 67 - QD1 LEU 62 lone 6 78 - 7 - 4.7/3837=2 HB2 LEU 118 - QD1 LEU 62 lone 5 81 - 7 - 3.1/2270=1 HB2 LEU 118 - QD1 LEU 362 lone 5 81 - 7 - 3.1/2270=1 HB2 GLU 60 - QD1 LEU 62 lone 5 68 - 8 - 881/4.4=1 HG3 PRO 97 - QD1 LEU 62 lone 5 100 - 5 - QB GLN 105 - QD1 LEU 62 lone 5 100 - 5 - HG3 PRO 97 - QD1 LEU 362 lone 4 100 - 4 - QB GLU 85 - QD1 LEU 62 lone 4 76 - 5 - QB GLN 105 - QD1 LEU 362 lone 4 100 - 4 - QB GLU 85 - QD1 LEU 362 lone 3 76 - 4 - 4.7/2273=1 QB PRO 75 - QD1 LEU 62 lone 3 97 - 3 - QB PRO 75 - QD1 LEU 362 lone 3 97 - 3 - HG3 PRO 98 - QD1 LEU 62 lone 3 100 - 3 - HG3 PRO 98 - QD1 LEU 362 lone 3 100 - 3 - HB3 PRO 38 - QD1 LEU 62 lone 2 83 - 2 - 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 2 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 GLN 59 + QD1 LEU 362 OK 54 87 - 62 - 3.8/2196=11, 3.5/857=11...(17) HG2 GLN 59 + QD1 LEU 62 OK 52 87 - 60 - 3.8/2196=11, 3.5/857=10...(17) HG2 GLU 113 + QD1 LEU 362 OK 52 85 - 61 - 1.8/3835=14, 3832=13...(17) HG2 GLU 113 + QD1 LEU 62 OK 51 85 - 61 - 1.8/3835=14, 3832=13...(17) QB GLU 90 - QD1 LEU 362 OK 26 95 - 28 - 2.5/8305=9, 3.4/2303=3...(10) QB GLU 90 - QD1 LEU 62 OK 26 95 - 27 - 2.5/8305=9, 3.4/2303=4...(10) HG3 GLN 64 - QD1 LEU 362 OK 11 100 - 11 - 2351/4.7=2, 4.8/2304=2 HG3 GLN 64 - QD1 LEU 62 OK 11 100 - 11 - 2351/4.4=2, 4.8/2304=2 HB3 CYS 69 - QD1 LEU 62 lone 4 73 - 6 - 2562/8300=2, 2267/2.1=1 HB3 CYS 69 - QD1 LEU 362 lone 3 73 - 4 - 2267/2.1=1 Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 4 out of 10 assignments used, quality = 0.93: HB2 PHE 92 + QD1 LEU 362 OK 70 85 - 82 - ~8215=36, ~147=12...(19) HB2 PHE 92 + QD1 LEU 62 OK 55 85 - 65 - ~8212=10, 3238/2.1=9...(18) HD2 ARG 66 + QD1 LEU 62 OK 32 99 - 32 - 3.2/8302=9, ~8212=6...(7) HD2 ARG 66 + QD1 LEU 362 OK 30 99 - 30 - 3.2/8302=8, ~8212=6...(7) HE2 LYS 80 - QD1 LEU 362 OK 16 100 - 16 - 4.8/8302=3, 2268/2.1=2...(5) HE2 LYS 80 - QD1 LEU 62 OK 16 100 - 16 - 4.8/8302=3, 2268/2.1=2...(5) HB2 CYS 49 - QD1 LEU 62 lone 5 100 - 5 - 4.4/2301=1 HB2 CYS 49 - QD1 LEU 362 lone 4 100 - 4 - 4.4/2301=1 HD2 ARG 78 - QD1 LEU 62 lone 2 83 - 3 - HD2 ARG 78 - QD1 LEU 362 lone 2 83 - 3 - 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 84 100 - 84 - 2260/2.1=16, 2263=12...(33) QD1 LEU 73 - HG LEU 362 OK 42 98 - 42 - ~1781=5, 2269/2.1=5...(15) QD1 LEU 73 - HG LEU 62 OK 41 98 - 41 - ~1781=5, 2269/2.1=5...(14) HB3 ARG 44 - HG LEU 362 OK 11 100 - 11 - 4.6/687=1, 2269/2.1=1 HB3 ARG 44 - HG LEU 62 OK 10 100 - 10 - 4.6/687=1, 2269/2.1=1 ?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=19, 770/3.0=15...(39) ?HB3 LEU 73 - HG LEU 362 OK 11 69 - 15 - 2260/2.1=2, 770/3.0=2...(5) ?HB3 LEU 73 - HG LEU 62 poor 10 69 - 14 - 2260/2.1=2, 770/3.0=2...(5) Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 6 out of 12 assignments used, quality = 0.92: QD1 LEU 65 + HG LEU 62 OK 45 97 - 47 - 2261/2.1=10, ~8294=6...(12) QD1 LEU 65 + HG LEU 362 OK 45 97 - 47 - 2361/2.1=10, ~8294=6...(12) HG LEU 73 + HG LEU 362 OK 37 65 - 56 - ~1781=10, 2261/2.1=7...(19) HG LEU 73 + HG LEU 62 OK 36 65 - 56 - ~1781=10, 2261/2.1=7...(19) QD1 LEU 84 + HG LEU 362 OK 21 71 - 29 - 2997/2.1=4, ~2939=4...(10) QD1 LEU 84 + HG LEU 62 OK 20 71 - 29 - 2997/2.1=4, ~2939=4...(10) QD1 LEU 87 - HG LEU 362 OK 18 71 - 25 - ~8223=4, 3115/2.1=4...(9) QD1 LEU 87 - HG LEU 62 OK 17 71 - 25 - ~8223=4, 3115/2.1=4...(9) QD2 LEU 89 - HG LEU 362 OK 15 65 - 24 - 4.8/2299=3, 3.1/2283=3...(10) QD2 LEU 89 - HG LEU 62 OK 15 65 - 23 - 4.8/2299=3, 3.1/2283=3...(6) ?HB3 LEU 73 - HG LEU 62 OK 14 97 - 14 - 2261/2.1=4, 887/5.2=2 ?HB3 LEU 73 - HG LEU 362 OK 14 97 - 14 - 2261/2.1=4, 887/5.3=2 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 - 88 - 1.8/2283=15, 151/2.1=10...(42) HB2 LEU 45 - HG LEU 362 OK 39 100 - 39 - 151/2.1=5, 2286/3.0=3...(19) HB2 LEU 45 - HG LEU 62 OK 38 100 - 39 - 151/2.1=5, 2286/3.0=3...(18) QB LEU 84 - HG LEU 362 OK 26 100 - 26 - 2939/2.1=4, ~2997=3...(9) QB LEU 84 - HG LEU 62 OK 25 100 - 25 - 2939/2.1=4, ~2997=3...(9) HG3 PRO 109 - HG LEU 62 OK 21 96 - 22 - 2.3/3686=3, 2.3/3671=2...(9) HG3 PRO 109 - HG LEU 362 OK 21 96 - 22 - 2.3/3686=3, 2.3/3671=2...(8) QD LYS 80 - HG LEU 362 OK 10 85 - 12 - ~8302=1 QD LYS 80 - HG LEU 62 OK 10 85 - 12 - ~8302=1 QE MET 83 - HG LEU 362 poor 10 95 - 10 - 1635/2.1=3, 8127/3.7=1 QE MET 83 - HG LEU 62 lone 9 95 - 10 - 1635/2.1=3, 8127/3.7=1 HG LEU 89 - HG LEU 362 poor 8 60 - 13 - 3.0/2283=2, 2.1/1942=2 HG LEU 89 - HG LEU 62 poor 8 60 - 13 - 3.0/2283=2, 2.1/1942=1 HB2 LEU 86 - HG LEU 362 lone 7 100 - 7 - HB2 LEU 86 - HG LEU 62 lone 7 100 - 7 - HB2 ARG 108 - HG LEU 362 lone 4 100 - 4 - 4.8/3671=1, 4.8/3674=1 HB2 ARG 108 - HG LEU 62 lone 4 100 - 4 - 4.8/3671=1, 4.8/3674=1 HG2 ARG 70 - HG LEU 362 lone 3 90 - 3 - HG2 ARG 70 - HG LEU 62 lone 3 90 - 3 - HG2 ARG 78 - HG LEU 362 lone 2 99 - 2 - HG2 ARG 78 - HG LEU 62 lone 2 99 - 2 - HG3 ARG 103 - HG LEU 62 lone 1 89 - 1 - HG3 ARG 103 - HG LEU 362 lone 1 89 - 1 - HG3 ARG 123 - HG LEU 362 lone 1 99 - 1 - HG3 ARG 123 - HG LEU 62 lone 1 99 - 1 - QB ARG 48 - HG LEU 362 lone 1 78 - 1 - QB ARG 48 - HG LEU 62 lone 1 78 - 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 = 0.99: HB3 PRO 112 + HG LEU 362 OK 76 78 - 97 - ~8264=30, ~8265=29...(35) HB3 PRO 112 + HG LEU 62 OK 66 78 - 85 - 3791/2.1=13, 2.3/3742=12...(32) QB ALA 61 + HG LEU 362 OK 57 99 - 58 - 1596/2.1=16, 1595/2.1=11...(14) QB ALA 61 + HG LEU 62 OK 57 99 - 57 - 1596/2.1=16, 1595/2.1=12...(12) HB3 PRO 109 - HG LEU 62 OK 28 100 - 28 - 3686=5, 8209/2.1=3...(12) HB3 PRO 109 - HG LEU 362 OK 28 100 - 28 - 3686=5, 8209/2.1=3...(12) QB ARG 66 - HG LEU 62 OK 26 71 - 37 - 8302/2.1=6, 8209/2.1=5...(15) QB ARG 66 - HG LEU 362 OK 25 71 - 36 - 8302/2.1=5, 8209/2.1=5...(15) HG LEU 96 - HG LEU 62 OK 19 96 - 20 - 2.1/3320=5, 8209/2.1=3...(8) HG LEU 96 - HG LEU 362 OK 18 96 - 19 - 2.1/3320=5, 8209/2.1=2...(8) HB2 LYS 80 - HG LEU 362 OK 16 95 - 16 - 8209/2.1=2, 8302/2.1=2...(4) HB2 LYS 80 - HG LEU 62 OK 15 95 - 16 - 8209/2.1=2, 8302/2.1=2...(4) 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=12, 3.1/2279=8...(37) HB3 LEU 89 - HG LEU 362 OK 14 87 - 16 - ~3177=2, 4.3/2299=2...(5) HB3 LEU 89 - HG LEU 62 OK 13 87 - 15 - ~3177=2, 4.3/2299=2...(4) ?HB3 LEU 73 - HG LEU 362 lone 4 87 - 4 - HB3 LEU 86 - HG LEU 362 lone 4 76 - 5 - ?HB3 LEU 73 - HG LEU 62 lone 4 87 - 4 - HB3 LEU 86 - HG LEU 62 lone 4 76 - 5 - Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 4 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 92 100 - 92 - 2.1/770=15, 2260/3.1=14...(45) QD1 LEU 73 + HB3 LEU 362 OK 52 98 - 53 - 2.1/1781=14, 2269/3.1=5...(18) QD1 LEU 73 + HB3 LEU 62 OK 51 98 - 51 - 2.1/1781=13, 2269/3.1=5...(18) HB3 ARG 44 - HB3 LEU 362 OK 15 100 - 15 - 888/3.6=2, 4.6/1877=1...(7) HB3 ARG 44 - HB3 LEU 62 OK 14 100 - 14 - 888/4.0=2, 4.6/1877=1...(7) ?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 78 100 - 78 - 2286=11, 3.0/2283=8...(42) HB2 LEU 45 - HB3 LEU 362 OK 34 100 - 34 - 2286=5, 151/3.1=3...(14) HB2 LEU 45 - HB3 LEU 62 OK 33 100 - 33 - 2286=5, 151/3.1=3, ~45=2...(13) QB LEU 84 - HB3 LEU 362 OK 22 100 - 22 - 2939/3.1=2, 8248/2.9=2...(9) QB LEU 84 - HB3 LEU 62 OK 21 100 - 21 - 2939/3.1=2, 8248/3.0=1...(9) HG3 PRO 109 - HB3 LEU 362 OK 12 100 - 12 - ~3686=1 HG3 PRO 109 - HB3 LEU 62 OK 12 100 - 12 - ~3686=1 HG LEU 89 - HB3 LEU 362 OK 12 85 - 14 - 5.3/2297=1 HG LEU 89 - HB3 LEU 62 OK 11 85 - 13 - 5.3/2297=1 QD LYS 80 - HB3 LEU 362 OK 10 98 - 10 - QD LYS 80 - HB3 LEU 62 lone 10 98 - 10 - HB2 LEU 86 - HB3 LEU 362 lone 7 93 - 7 - HB2 LEU 86 - HB3 LEU 62 lone 7 93 - 7 - QE MET 83 - HB3 LEU 362 lone 6 76 - 8 - 1635/3.1=2, 2937/1781=1...(4) QE MET 83 - HB3 LEU 62 lone 6 76 - 8 - 1635/3.1=1, 2937/1781=1 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 1 87 - 2 - HG2 ARG 78 - HB3 LEU 62 lone 1 87 - 2 - HB2 ARG 108 - HB3 LEU 362 lone 1 95 - 1 - HB2 ARG 108 - HB3 LEU 62 lone 1 95 - 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 362 lone 1 100 - 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 75 100 - 76 - 2285=9, 2283/3.0=8...(41) HB3 LEU 62 - HB2 LEU 345 OK 32 100 - 32 - 2285=4, 3.1/151=3, ~45=2...(12) HB3 LEU 62 - HB2 LEU 45 OK 31 100 - 31 - 2285=4, 3.1/151=3, ~45=2...(12) HB3 LEU 89 - HB2 LEU 345 OK 21 86 - 25 - 853/3.1=2, 3170=2...(10) HB3 LEU 89 - HB2 LEU 45 OK 21 86 - 24 - 853/3.1=2, 3170=2...(7) HB3 LEU 89 - HB2 LEU 362 OK 16 87 - 18 - 2283/3.0=1, ~3177=1...(5) HB3 LEU 89 - HB2 LEU 62 OK 15 87 - 17 - 2283/3.0=1, ~3177=1...(5) HB3 LEU 86 - HB2 LEU 362 lone 5 76 - 6 - HB3 LEU 86 - HB2 LEU 62 lone 4 76 - 6 - ?HB3 LEU 73 - HB2 LEU 362 lone 4 87 - 5 - ?HB3 LEU 73 - HB2 LEU 62 lone 4 87 - 4 - HB3 LEU 86 - HB2 LEU 345 lone 3 75 - 3 - HB3 LEU 86 - HB2 LEU 45 lone 3 75 - 3 - ?HB3 LEU 73 - HB2 LEU 45 lone 1 86 - 1 - ?HB3 LEU 73 - HB2 LEU 345 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 81 100 - 81 - 770/3.8=9, 2283/3.7=9...(41) HB3 LEU 62 - HA LEU 345 OK 28 83 - 34 - 2286/3.0=3, 3.1/146=3...(13) HB3 LEU 62 - HA LEU 45 OK 28 83 - 33 - 2286/3.0=3, 3.1/146=3...(13) HB3 LEU 89 - HA LEU 362 OK 18 87 - 21 - 4.3/411=2, 885/3.0=2...(6) HB3 LEU 89 - HA LEU 62 OK 17 87 - 20 - 4.3/411=2, 885/2.9=2...(4) HB3 LEU 89 - HA LEU 345 OK 14 66 - 21 - 853/4.0=2, 2286/3.0=2...(8) HB3 LEU 89 - HA LEU 45 OK 13 66 - 20 - 853/4.0=2, 2286/3.0=2...(8) ?HB3 LEU 73 - HA LEU 362 lone 6 87 - 7 - 1600/4.9=1, 885/3.0=1 HB3 LEU 86 - HA LEU 362 lone 5 76 - 7 - HB3 LEU 86 - HA LEU 62 lone 5 76 - 6 - ?HB3 LEU 73 - HA LEU 62 lone 5 87 - 5 - HB3 LEU 86 - HA LEU 345 lone 3 56 - 4 - HB3 LEU 86 - HA LEU 45 lone 3 56 - 4 - ?HB3 LEU 73 - HA LEU 45 lone 1 66 - 1 - ?HB3 LEU 73 - HA LEU 345 lone 1 66 - 1 - Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.63 A): 6 out of 22 assignments used, quality = 0.91: QG1 VAL 88 + HG LEU 362 OK 59 100 - 59 - 8196/2.1=19, 8197/3.0=16...(10) QG1 VAL 88 + HG LEU 62 OK 42 100 - 42 - 8196/2.1=9, 8197/3.0=8...(9) QG2 ILE 100 + HG LEU 62 OK 23 98 - 24 - ~3462=5, ~8305=4...(4) QG2 ILE 100 + HG LEU 362 OK 23 98 - 24 - ~3462=5, ~8305=4...(4) HB3 LEU 96 + HG LEU 62 OK 22 97 - 23 - 3.1/3320=4, 2270/2.1=2...(8) HB3 LEU 96 + HG LEU 362 OK 21 97 - 22 - 3.1/3320=4, 2270/2.1=2...(8) QD1 LEU 93 - HG LEU 362 OK 18 68 - 26 - 4.8/2300=3, 2.1/3253=2...(12) QD1 LEU 93 - HG LEU 62 OK 18 68 - 26 - 4.8/2300=3, 2.1/3253=3...(12) QG1 VAL 77 - HG LEU 362 OK 14 99 - 14 - 8196/2.1=3, 8197/3.0=2 QG1 VAL 77 - HG LEU 62 OK 13 99 - 13 - 8196/2.1=3, 8197/3.0=2 QD2 LEU 118 - HG LEU 62 OK 13 99 - 13 - 2270/2.1=2, 2262/2.1=1 QD2 LEU 118 - HG LEU 362 OK 12 99 - 13 - 2270/2.1=2, 2262/2.1=1 QD1 LEU 118 - HG LEU 62 OK 11 76 - 14 - 3923/5.2=2, ~2270=1...(6) QD1 LEU 118 - HG LEU 362 OK 11 76 - 14 - 3923/5.3=2, ~2270=1...(6) QG2 VAL 77 - HG LEU 362 poor 9 76 - 11 - ~8196=2, ~2262=1...(6) QD2 LEU 86 - HG LEU 362 lone 9 85 - 10 - 2262/2.1=2, 2270/2.1=1 QD2 LEU 86 - HG LEU 62 lone 8 85 - 10 - 2262/2.1=2, 2270/2.1=1 QG2 VAL 77 - HG LEU 62 poor 8 76 - 11 - ~8196=2, ~2262=1...(6) QD1 ILE 100 - HG LEU 62 lone 5 60 - 9 - ~2262=2, ~2270=2, 2270/2.1=1 QD1 ILE 100 - HG LEU 362 lone 5 60 - 9 - ~2262=2, ~2270=2, 2270/2.1=1 ?HB3 LEU 73 - HG LEU 362 lone 5 100 - 5 - ?HB3 LEU 73 - HG LEU 62 lone 5 100 - 5 - Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 4 out of 26 assignments used, quality = 0.99: HA PRO 112 + QD2 LEU 362 OK 84 96 - 88 - 2.3/8266=26, 2.3/8264=25...(22) HA PRO 112 + QD2 LEU 62 OK 64 96 - 67 - 3742/2.1=9, 3745/2.1=9...(24) HA GLN 59 + QD2 LEU 362 OK 55 96 - 58 - 2196/2.1=11, 2195=6...(22) HA GLN 59 + QD2 LEU 62 OK 54 96 - 57 - 2196/2.1=10, 2195=6...(21) HA PHE 92 - QD2 LEU 362 OK 32 71 - 46 - 3.0/2317=10, 3.7/147=7...(12) HA PHE 92 - QD2 LEU 62 OK 31 71 - 43 - 3.0/2317=9, 3.0/8212=7...(14) HA GLN 91 - QD2 LEU 62 OK 28 100 - 28 - 3.6/2317=8, 3.0/2312=3...(10) HA GLN 91 - QD2 LEU 362 OK 27 100 - 27 - 3.6/2317=9, 3.0/2312=3...(10) HA ARG 46 - QD2 LEU 62 lone 9 95 - 9 - ~667=1, 2196/2.1=1 HA ARG 46 - QD2 LEU 362 lone 9 95 - 9 - ~667=1 HB3 SER 111 - QD2 LEU 362 poor 7 68 - 11 - 4.9/8213=4, 1052/8268=1 QA GLY 127 - QD2 LEU 62 lone 7 100 - 7 - ~8310=1 QA GLY 127 - QD2 LEU 362 lone 7 100 - 6 - HB3 SER 111 - QD2 LEU 62 lone 6 68 - 9 - 4.9/8213=3, 1052/8268=1...(4) HA GLN 105 - QD2 LEU 62 lone 5 99 - 5 - HA GLN 82 - QD2 LEU 62 lone 5 92 - 5 - 3.6/1073=1 HA GLN 105 - QD2 LEU 362 lone 5 99 - 5 - HA GLN 82 - QD2 LEU 362 lone 5 92 - 5 - 3.6/1073=1 HA GLN 71 - QD2 LEU 362 lone 3 97 - 3 - HA GLN 71 - QD2 LEU 62 lone 3 97 - 3 - QA GLY 106 - QD2 LEU 62 lone 2 90 - 2 - QA GLY 106 - QD2 LEU 362 lone 2 90 - 2 - QA GLY 121 - QD2 LEU 62 lone 2 98 - 2 - QA GLY 121 - QD2 LEU 362 lone 2 98 - 2 - HB3 SER 79 - QD2 LEU 62 lone 1 60 - 1 - HB3 SER 79 - QD2 LEU 362 lone 1 60 - 1 - Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 4 out of 26 assignments used, quality = 0.99: HA PRO 112 + QD1 LEU 362 OK 82 96 - 86 - 2.3/8265=25, 2.3/8267=24...(23) HA PRO 112 + QD1 LEU 62 OK 64 96 - 67 - 2.3/3791=10, 2.3/3792=9...(24) HA GLN 59 + QD1 LEU 362 OK 58 96 - 61 - 2196=13, 2.9/8308=10...(21) HA GLN 59 + QD1 LEU 62 OK 57 96 - 60 - 2196=13, 2.9/8308=10...(20) HA PHE 92 - QD1 LEU 362 OK 28 71 - 40 - ~2317=6, 3.0/2277=5...(14) HA PHE 92 - QD1 LEU 62 OK 25 71 - 36 - ~2317=6, ~8212=4...(14) HA GLN 91 - QD1 LEU 62 OK 18 100 - 19 - ~2312=2, 2289/2.1=2...(9) HA GLN 91 - QD1 LEU 362 OK 18 100 - 18 - 2289/2.1=2, ~2312=2...(9) HA ARG 46 - QD1 LEU 62 lone 9 95 - 9 - ~667=1, 2196=1 HA ARG 46 - QD1 LEU 362 lone 9 95 - 9 - ~667=1, 2196=1 QA GLY 127 - QD1 LEU 62 lone 7 100 - 7 - 2.5/8310=2 QA GLY 127 - QD1 LEU 362 lone 7 100 - 7 - 2.5/8310=1 HB3 SER 111 - QD1 LEU 362 lone 6 68 - 9 - 4.9/8304=2 HB3 SER 111 - QD1 LEU 62 lone 6 68 - 8 - 4.9/8304=2, 486/8265=1 HA GLN 105 - QD1 LEU 62 lone 5 99 - 5 - HA GLN 105 - QD1 LEU 362 lone 5 99 - 5 - HA GLN 82 - QD1 LEU 62 lone 3 92 - 3 - HA GLN 82 - QD1 LEU 362 lone 3 92 - 3 - QA GLY 106 - QD1 LEU 62 lone 2 90 - 2 - QA GLY 106 - QD1 LEU 362 lone 2 90 - 2 - QA GLY 121 - QD1 LEU 62 lone 2 98 - 2 - QA GLY 121 - QD1 LEU 362 lone 2 98 - 2 - HA GLN 71 - QD1 LEU 362 lone 1 97 - 2 - HA GLN 71 - QD1 LEU 62 lone 1 97 - 2 - HB3 SER 79 - QD1 LEU 62 lone 0 60 - 1 - HB3 SER 79 - QD1 LEU 362 lone 0 60 - 1 - Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 4 out of 26 assignments used, quality = 1.00: HA PRO 112 + HG LEU 362 OK 91 96 - 95 - ~8264=27, ~8266=26...(27) HA PRO 112 + HG LEU 62 OK 73 96 - 77 - 3745/2.1=14, 3742=13...(23) HA GLN 59 + HG LEU 362 OK 65 96 - 68 - 2196/2.1=16, 2195/2.1=10...(21) HA GLN 59 + HG LEU 62 OK 64 96 - 67 - 2196/2.1=15, 2195/2.1=10...(20) HA PHE 92 - HG LEU 362 OK 41 71 - 58 - ~2317=10, 3.7/145=9...(15) HA PHE 92 - HG LEU 62 OK 36 71 - 51 - ~2317=10, ~8212=6...(15) HA GLN 91 - HG LEU 362 OK 23 100 - 23 - ~2312=3, 1863/5.3=3...(9) HA GLN 91 - HG LEU 62 OK 23 100 - 23 - ~2312=4, 1863/5.2=3...(9) HA ARG 46 - HG LEU 62 OK 13 95 - 14 - 2.9/667=4, ~1872=2...(5) HA ARG 46 - HG LEU 362 OK 13 95 - 14 - 2.9/667=3, ~1872=2...(5) QA GLY 127 - HG LEU 62 lone 9 100 - 9 - ~8310=2 QA GLY 127 - HG LEU 362 lone 9 100 - 8 - ~8310=1 HA GLN 105 - HG LEU 62 lone 6 99 - 6 - HA GLN 105 - HG LEU 362 lone 5 99 - 5 - HB3 SER 111 - HG LEU 362 lone 5 68 - 7 - 4.9/777=2 HB3 SER 111 - HG LEU 62 lone 4 68 - 7 - 4.9/777=2 HA GLN 82 - HG LEU 362 lone 3 92 - 4 - HA GLN 82 - HG LEU 62 lone 3 92 - 4 - QA GLY 121 - HG LEU 62 lone 2 98 - 2 - QA GLY 121 - HG LEU 362 lone 2 98 - 2 - HA GLN 71 - HG LEU 362 lone 2 97 - 2 - HA GLN 71 - HG LEU 62 lone 2 97 - 2 - QA GLY 106 - HG LEU 362 lone 2 90 - 2 - QA GLY 106 - HG LEU 62 lone 2 90 - 2 - HB3 SER 79 - HG LEU 62 lone 1 60 - 1 - HB3 SER 79 - HG LEU 362 lone 1 60 - 1 - 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 58 92 - 63 - 905/3.8=13, 901/2.9=12...(15) H GLU 90 - HA LEU 362 OK 35 100 - 35 - 411=6, 2296/2.9=5...(10) H GLU 90 - HA LEU 62 OK 34 100 - 34 - 411=6, 2296/3.0=4...(10) H ALA 117 - HA LEU 362 OK 26 89 - 30 - 1299/3.8=9, 1295/3.7=7...(7) H ALA 117 - HA LEU 62 OK 25 89 - 28 - 1299/4.0=8, 1295/3.7=7...(6) H ALA 63 - HA LEU 345 OK 13 71 - 18 - 899/3.0=3, 4.6/2287=2...(8) H ALA 63 - HA LEU 45 OK 11 71 - 15 - 4.6/2287=2, 899/3.0=2...(6) H GLU 90 - HA LEU 345 OK 10 82 - 13 - 411=2, 1878/3.0=1...(6) H GLU 90 - HA LEU 45 OK 10 82 - 12 - 411=2, 1878/3.0=1...(5) H HIS 51 - HA LEU 362 lone 7 87 - 8 - 8311/3.8=2, 176/3.0=1 H HIS 51 - HA LEU 62 lone 6 87 - 7 - 8311/4.0=2, 176/2.9=1 H THR 56 - HA LEU 362 lone 4 65 - 6 - 176/3.0=2, ~874=1 H THR 56 - HA LEU 62 lone 4 65 - 6 - 176/2.9=2, ~874=1 H ALA 117 - HA LEU 345 lone 3 68 - 4 - H ALA 117 - HA LEU 45 lone 3 68 - 4 - H HIS 51 - HA LEU 345 lone 1 66 - 2 - H HIS 51 - HA LEU 45 lone 1 66 - 2 - 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): 4 out of 12 assignments used, quality = 0.68: H LEU 65 + HA LEU 362 OK 32 85 - 38 - 2315/3.8=9, 203=6...(12) H LEU 65 + HA LEU 62 OK 31 85 - 36 - 2315/4.0=8, 203=6...(12) H ARG 66 + HA LEU 362 OK 17 63 - 28 - 2306/3.8=3, 948/3.8=3...(11) H ARG 66 + HA LEU 62 OK 17 63 - 27 - 2306/4.0=4, 948/4.0=3...(11) HE ARG 44 - HA LEU 362 lone 8 92 - 9 - 2315/3.8=3, 2306/3.8=2 HE ARG 44 - HA LEU 62 lone 7 92 - 8 - 2315/4.0=3, 2306/4.0=2 H LEU 65 - HA LEU 345 lone 4 64 - 7 - 939/4.8=1, 201/2.9=1 H LEU 65 - HA LEU 45 lone 3 64 - 5 - 201/3.0=1 H ARG 66 - HA LEU 45 lone 2 45 - 4 - H ARG 66 - HA LEU 345 lone 2 45 - 4 - HE ARG 44 - HA LEU 345 lone 2 71 - 3 - 5.1/147=1 HE ARG 44 - HA LEU 45 lone 1 71 - 2 - Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 3 out of 20 assignments used, quality = 0.96: H LEU 62 + HA LEU 62 OK 85 85 - 100 - 2.9=100 H LEU 62 + HA LEU 362 OK 48 85 - 57 - 889/3.8=7, 885/2.9=7...(19) H LEU 45 + HA LEU 45 OK 45 45 - 100 - 3.0=100 H LEU 93 - HA LEU 362 OK 23 100 - 23 - 1173/3.8=4, 2300/3.7=3...(7) H GLN 64 - HA LEU 362 OK 21 97 - 22 - 180/3.6=6, 4.7/2293=4...(8) H GLN 64 - HA LEU 62 OK 21 97 - 22 - 180/3.6=9, 4.7/2293=3...(7) H LEU 93 - HA LEU 62 OK 20 100 - 20 - 1173/4.0=3, 2300/3.7=2...(5) H LEU 45 - HA LEU 345 OK 19 45 - 42 - 125/3.6=6, 688/4.0=4...(18) H LEU 93 - HA LEU 345 OK 14 82 - 18 - 443=2, 765/3.0=2, 1871/3.0=1 H LEU 62 - HA LEU 345 OK 14 64 - 22 - 884/3.0=3, 883/3.0=3...(6) H LEU 93 - HA LEU 45 OK 14 82 - 17 - 443=2, 765/3.0=2, 1871/3.0=1 H LEU 62 - HA LEU 45 OK 13 64 - 20 - 884/3.0=3, 883/3.0=2...(5) H LEU 45 - HA LEU 362 OK 13 63 - 21 - 1877/2.9=2, 685/2.9=2...(9) H LEU 45 - HA LEU 62 OK 12 63 - 19 - 1877/3.0=2, 687/3.7=2...(8) H GLN 64 - HA LEU 345 lone 3 78 - 4 - H GLN 64 - HA LEU 45 lone 2 78 - 3 - 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 345 lone 0 64 - 1 - HE1 HIS 51 - HA LEU 45 lone 0 64 - 1 - Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.22 A): 4 out of 28 assignments used, quality = 0.97: H ALA 116 + HB2 LEU 362 OK 70 97 - 71 - 978/3.1=14, ~1619=12...(18) H ALA 116 + HB2 LEU 62 OK 69 97 - 71 - 978/3.1=14, ~1619=12...(18) H GLN 59 + HB2 LEU 362 OK 44 68 - 65 - 842/3.1=9, ~2196=9...(19) H LEU 89 + HB2 LEU 362 OK 44 99 - 45 - 1133/3.1=9, 3.6/3138=7...(13) H GLN 59 - HB2 LEU 62 OK 44 68 - 64 - 842/3.1=9, ~2196=9...(18) H LEU 89 - HB2 LEU 62 OK 39 99 - 40 - 1133/3.1=7, 2297/1.8=6...(13) H LEU 89 - HB2 LEU 345 OK 25 98 - 25 - 4.0/3170=3, ~364=2...(12) H LEU 89 - HB2 LEU 45 OK 24 98 - 25 - 4.0/3170=3, ~364=2...(12) H ALA 116 - HB2 LEU 345 poor 10 97 - 10 - H ALA 116 - HB2 LEU 45 poor 10 97 - 10 - H GLN 101 - HB2 LEU 362 lone 8 85 - 9 - 3.6/1875=2, 1133/3.1=2 H GLN 101 - HB2 LEU 62 lone 7 85 - 9 - 3.6/1875=2, 1133/3.1=2 H LEU 68 - HB2 LEU 362 lone 7 100 - 7 - 978/3.1=1, 2314/3.1=1 H LEU 68 - HB2 LEU 62 lone 7 100 - 7 - 978/3.1=1, 2314/3.1=1 H GLN 59 - HB2 LEU 345 lone 7 68 - 10 - 838=1, 839/1.8=1, 2.9/2198=1 H GLN 59 - HB2 LEU 45 lone 7 68 - 10 - 838=1, 839/1.8=1, 2.9/2198=1 H SER 79 - HB2 LEU 362 lone 4 71 - 5 - H SER 79 - HB2 LEU 62 lone 4 71 - 5 - H GLY 127 - HB2 LEU 62 lone 4 68 - 5 - H GLY 127 - HB2 LEU 362 lone 4 68 - 5 - H SER 79 - HB2 LEU 345 lone 3 70 - 4 - 4.6/1040=1 H SER 79 - HB2 LEU 45 lone 3 70 - 4 - 4.6/1040=1 H GLN 101 - HB2 LEU 345 lone 3 84 - 3 - H GLN 101 - HB2 LEU 45 lone 3 84 - 3 - H LEU 68 - HB2 LEU 345 lone 3 100 - 3 - H LEU 68 - HB2 LEU 45 lone 3 100 - 3 - H GLY 127 - HB2 LEU 345 lone 1 68 - 1 - H GLY 127 - HB2 LEU 45 lone 1 68 - 1 - Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 5 out of 10 assignments used, quality = 0.97: H ALA 63 + HB3 LEU 62 OK 71 81 - 88 - 4.6=79, 899/1.8=12...(10) H ALA 63 + HB3 LEU 362 OK 49 81 - 61 - 901=13, 905/3.1=12...(12) H GLU 90 + HB3 LEU 362 OK 41 100 - 41 - 411/2.9=4, 2311/3.1=4...(16) H GLU 90 + HB3 LEU 62 OK 40 100 - 40 - 411/3.0=4, 2311/3.1=4...(15) H ALA 117 + HB3 LEU 362 OK 36 97 - 38 - 1299/3.1=10, 1295/3.0=8...(10) H ALA 117 - HB3 LEU 62 OK 36 97 - 37 - 1299/3.1=10, 1295/3.0=8...(10) H GLY 94 - HB3 LEU 362 OK 11 68 - 16 - 4.6/1877=2, 422/3.6=2...(5) H GLY 94 - HB3 LEU 62 OK 11 68 - 15 - 422/4.0=2, 4.6/1877=2...(5) H HIS 51 - HB3 LEU 362 lone 5 73 - 7 - 8311/3.1=1, 176/3.6=1 H HIS 51 - HB3 LEU 62 lone 5 73 - 7 - 8311/3.1=1 Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 5 out of 14 assignments used, quality = 0.96: H ALA 116 + HB3 LEU 362 OK 58 97 - 59 - 978/3.1=11, ~1619=8...(18) H ALA 116 + HB3 LEU 62 OK 57 97 - 59 - 978/3.1=11, ~1619=8...(18) H LEU 89 + HB3 LEU 362 OK 41 99 - 42 - 4.1/8197=12, 1133/3.1=7...(14) H GLN 59 + HB3 LEU 362 OK 37 68 - 54 - 842/3.1=7, ~2196=7...(19) H GLN 59 + HB3 LEU 62 OK 36 68 - 53 - 842/3.1=7, ~2196=7...(18) H LEU 89 - HB3 LEU 62 OK 36 99 - 36 - 4.1/8197=6, 1133/3.1=5...(13) H LEU 68 - HB3 LEU 62 lone 6 100 - 6 - 978/3.1=1, 2314/3.1=1 H LEU 68 - HB3 LEU 362 lone 6 100 - 6 - 978/3.1=1, 2314/3.1=1 H GLN 101 - HB3 LEU 362 lone 5 85 - 6 - 1133/3.1=1, 2305/3.1=1 H GLN 101 - HB3 LEU 62 lone 5 85 - 6 - 1133/3.1=1, 2305/3.1=1 H GLY 127 - HB3 LEU 62 lone 3 68 - 4 - H GLY 127 - HB3 LEU 362 lone 3 68 - 4 - H SER 79 - HB3 LEU 62 lone 2 71 - 3 - H SER 79 - HB3 LEU 362 lone 2 71 - 3 - 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 89 97 - 91 - ~8216=37, 147/2.1=17...(22) QD PHE 92 + HG LEU 62 OK 77 97 - 79 - 147/2.1=13, ~2309=11...(21) HE22 GLN 59 + HG LEU 362 OK 49 93 - 53 - 857/2.1=17, ~852=13...(9) HE22 GLN 59 + HG LEU 62 OK 47 93 - 50 - 857/2.1=15, ~852=12...(10) H LEU 96 - HG LEU 62 OK 19 99 - 19 - 4.6/3320=4, 186/5.2=3...(7) H LEU 96 - HG LEU 362 OK 19 99 - 19 - 4.6/3320=4, 186/5.3=3...(7) HE22 GLN 107 - HG LEU 62 lone 2 63 - 3 - HE22 GLN 107 - HG LEU 362 lone 2 63 - 3 - Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 4.90 A): 5 out of 10 assignments used, quality = 0.96: H ALA 63 + HG LEU 362 OK 53 81 - 66 - 905/2.1=17, 904/2.1=12...(13) H ALA 117 + HG LEU 362 OK 46 97 - 48 - 1299/2.1=15, 1295=11...(10) H ALA 117 + HG LEU 62 OK 45 97 - 47 - 1299/2.1=15, 1295=11...(10) H ALA 63 + HG LEU 62 OK 44 81 - 55 - 901/3.0=14, 905/2.1=14...(10) H GLU 90 + HG LEU 362 OK 43 100 - 43 - ~8305=6, 2311/2.1=6...(13) H GLU 90 - HG LEU 62 OK 42 100 - 42 - ~8305=6, 2311/2.1=6...(13) H GLY 94 - HG LEU 362 OK 18 68 - 26 - 4.6/2300=4, 2311/2.1=2...(8) H GLY 94 - HG LEU 62 OK 18 68 - 26 - 4.6/2300=4, 2311/2.1=2...(8) H HIS 51 - HG LEU 362 lone 6 73 - 8 - 8311/2.1=2, 2311/2.1=1 H HIS 51 - HG LEU 62 lone 6 73 - 8 - 8311/2.1=2, 2311/2.1=1 Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 3.77 A): 4 out of 10 assignments used, quality = 0.92: H LEU 62 + HG LEU 62 OK 60 85 - 71 - 5.2=37, 889/2.1=13...(14) H LEU 62 + HG LEU 362 OK 60 85 - 71 - 889/2.1=12, 884=11...(24) H LEU 93 + HG LEU 362 OK 30 100 - 30 - 1173/2.1=6, 4.6/145=5...(10) H LEU 93 + HG LEU 62 OK 27 100 - 27 - 1173/2.1=5, 4.6/145=3...(10) H LEU 45 - HG LEU 362 OK 17 63 - 28 - 687=3, 2304/2.1=2...(14) H LEU 45 - HG LEU 62 OK 17 63 - 27 - 687=3, 2304/2.1=2...(14) H GLN 64 - HG LEU 362 OK 13 97 - 14 - 2313/2.1=3, 2304/2.1=3...(5) H GLN 64 - HG LEU 62 OK 12 97 - 12 - 2313/2.1=2, 2304/2.1=2...(5) HE1 HIS 51 - HG LEU 362 lone 1 85 - 2 - HE1 HIS 51 - HG LEU 62 lone 1 85 - 2 - Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 5 out of 12 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 362 OK 83 100 - 84 - ~8216=28, 147/2.1=15...(23) QD PHE 92 + QD1 LEU 62 OK 70 100 - 70 - 147/2.1=12, 2.2/8307=11...(23) HE22 GLN 59 + QD1 LEU 362 OK 64 100 - 64 - 857=17, 1.7/852=12...(15) HE22 GLN 59 + QD1 LEU 62 OK 62 100 - 62 - 857=15, 1.7/852=11...(15) HZ PHE 92 + QD1 LEU 362 OK 49 73 - 67 - ~8216=28, 2.2/8307=14...(12) HZ PHE 92 - QD1 LEU 62 OK 33 73 - 45 - 2.2/8307=11, ~2309=8...(11) H PHE 50 - QD1 LEU 362 OK 15 81 - 19 - 3.0/2036=8, 4.5/8307=4...(4) H PHE 50 - QD1 LEU 62 OK 15 81 - 18 - 3.0/2036=7, 4.5/8307=4...(4) H LEU 96 - QD1 LEU 62 OK 14 85 - 16 - 186/4.4=2, 5.3/8302=2...(6) H LEU 96 - QD1 LEU 362 OK 13 85 - 15 - 186/4.7=2, 3.8/2270=2...(6) HE22 GLN 107 - QD1 LEU 62 lone 4 90 - 5 - HE22 GLN 107 - QD1 LEU 362 lone 3 90 - 4 - Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 4 out of 6 assignments used, quality = 0.94: QE PHE 92 + QD1 LEU 362 OK 71 83 - 86 - ~8215=37, 2309/2.1=17...(25) QE PHE 92 + QD1 LEU 62 OK 59 83 - 71 - 2309/2.1=15, ~147=9...(25) QD PHE 50 + QD1 LEU 362 OK 30 100 - 31 - 3.7/2036=8, 2309/2.1=5...(10) QD PHE 50 + QD1 LEU 62 OK 29 100 - 29 - 3.7/2036=8, 2309/2.1=5...(8) HD2 HIS 51 - QD1 LEU 362 lone 9 99 - 9 - 5.7/8311=2, 2309/2.1=1 HD2 HIS 51 - QD1 LEU 62 lone 8 99 - 8 - 5.7/8311=2, 2309/2.1=1 Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.58 A): 5 out of 10 assignments used, quality = 0.97: H ALA 117 + QD1 LEU 62 OK 61 100 - 61 - 3.6/1619=17, 1299=16...(14) H ALA 117 + QD1 LEU 362 OK 61 100 - 61 - 3.6/1619=17, 1299=16...(13) H ALA 63 + QD1 LEU 362 OK 44 65 - 68 - 905=16, 4.6/770=12...(13) H GLU 90 + QD1 LEU 62 OK 43 99 - 43 - 3.0/8305=9, 2311/2.1=5...(13) H GLU 90 + QD1 LEU 362 OK 42 99 - 43 - 3.0/8305=9, 2311/2.1=5...(12) H ALA 63 - QD1 LEU 62 OK 37 65 - 56 - 905=13, 4.6/889=12...(13) H GLY 94 - QD1 LEU 362 OK 18 83 - 21 - 4.6/2304=3, 2311/2.1=2...(5) H GLY 94 - QD1 LEU 62 OK 17 83 - 21 - 4.6/2304=3, 422/4.4=2...(5) H VAL 77 - QD1 LEU 362 lone 4 68 - 5 - 4.0/2270=1 H VAL 77 - QD1 LEU 62 lone 3 68 - 5 - 4.0/2270=1 Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 2 out of 10 assignments used, quality = 0.98: H LEU 62 + QD1 LEU 62 OK 91 95 - 97 - 4.4=89, 888/2.1=13...(23) H LEU 62 + QD1 LEU 362 OK 81 95 - 86 - 889=19, 888/2.1=12...(30) H LEU 93 - QD1 LEU 362 OK 38 100 - 38 - 1173/2.1=8, 4.6/2277=5...(12) H LEU 93 - QD1 LEU 62 OK 36 100 - 36 - 1173/2.1=7, 2300/2.1=5...(10) H GLN 64 - QD1 LEU 362 OK 32 100 - 32 - 4.7/905=10, 180/4.6=6...(8) H LEU 45 - QD1 LEU 362 OK 26 78 - 34 - 4.0/151=4, 687/2.1=4...(15) H GLN 64 - QD1 LEU 62 OK 26 100 - 26 - 4.7/905=8, 4.7/2306=3...(8) H LEU 45 - QD1 LEU 62 OK 26 78 - 33 - 4.0/151=4, 687/2.1=4...(14) HE1 HIS 51 - QD1 LEU 362 lone 3 71 - 4 - HE1 HIS 51 - QD1 LEU 62 lone 3 71 - 4 - Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 3 out of 14 assignments used, quality = 0.96: H ALA 116 + QD1 LEU 362 OK 73 97 - 75 - 2.9/1619=18, 978=15...(25) H ALA 116 + QD1 LEU 62 OK 73 97 - 75 - 2.9/1619=18, 978=15...(26) H GLN 59 + QD1 LEU 362 OK 45 68 - 66 - 2.9/2196=13, 842=7...(23) H GLN 59 - QD1 LEU 62 OK 44 68 - 65 - 2.9/2196=13, 842=7...(23) H LEU 89 - QD1 LEU 362 OK 38 99 - 39 - 1133/2.1=7, 4.1/2270=5...(9) H LEU 89 - QD1 LEU 62 OK 36 99 - 37 - 1133/2.1=5, 4.1/2270=4...(11) H GLN 101 - QD1 LEU 62 OK 12 85 - 15 - 3.6/8305=5, 4.3/2270=2 H GLN 101 - QD1 LEU 362 OK 12 85 - 14 - 3.6/8305=5, 4.3/2270=2 H LEU 68 - QD1 LEU 62 OK 11 100 - 11 - 978=2, 2314/2.1=1 H LEU 68 - QD1 LEU 362 OK 10 100 - 10 - 978=2, 2314/2.1=1 H SER 79 - QD1 LEU 62 lone 4 71 - 6 - H GLY 127 - QD1 LEU 62 lone 4 68 - 6 - 4.6/8310=2 H GLY 127 - QD1 LEU 362 lone 4 68 - 6 - 4.6/8310=1 H SER 79 - QD1 LEU 362 lone 4 71 - 5 - Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 6 out of 6 assignments used, quality = 0.83: H LEU 65 + QD1 LEU 362 OK 36 85 - 43 - 2315/2.1=18, 2293/3.8=10...(9) H LEU 65 + QD1 LEU 62 OK 32 85 - 38 - 2315/2.1=17, 2293/4.0=9...(9) H ARG 66 + QD1 LEU 62 OK 30 63 - 48 - 3.3/8302=10, 948/2.1=7...(15) H ARG 66 + QD1 LEU 362 OK 27 63 - 43 - 3.3/8302=9, 948/2.1=7...(14) HE ARG 44 + QD1 LEU 362 OK 13 92 - 14 - 2315/2.1=6, 2293/3.8=3...(5) HE ARG 44 + QD1 LEU 62 OK 13 92 - 14 - 2315/2.1=5, 2293/4.0=2...(6) Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 4.85 A): 3 out of 6 assignments used, quality = 0.96: H GLU 113 + QD1 LEU 362 OK 77 87 - 89 - 3.9/8265=32, 3.9/8267=31...(32) H GLU 113 + QD1 LEU 62 OK 71 87 - 81 - 1274=18, 3.0/3837=14...(33) H VAL 88 + QD1 LEU 362 OK 39 95 - 41 - 1124/2.1=9, ~3141=7...(11) H VAL 88 - QD1 LEU 62 OK 35 95 - 37 - 1124/2.1=7, 4.0/2270=5...(12) H GLY 110 - QD1 LEU 62 OK 13 63 - 21 - 4.1/8302=3, 2316/2.1=2...(6) H GLY 110 - QD1 LEU 362 OK 13 63 - 21 - 4.1/8302=3, 2316/2.1=2...(6) 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 74 100 - 74 - 147=17, 145/2.1=12...(16) QD PHE 92 + QD2 LEU 62 OK 69 100 - 69 - 147=13, 2.2/2309=10...(19) HE22 GLN 59 + QD2 LEU 362 OK 45 100 - 45 - 857/2.1=10, 1.7/853=7...(12) HE22 GLN 59 + QD2 LEU 62 OK 43 100 - 43 - 857/2.1=9, ~852=6...(12) HZ PHE 92 - QD2 LEU 362 OK 39 73 - 53 - 2.2/166=11, 3.8/147=8...(12) HZ PHE 92 - QD2 LEU 62 OK 33 73 - 46 - 2.2/2309=10, 3.8/147=6...(12) H LEU 96 - QD2 LEU 62 OK 12 85 - 14 - 186/4.4=2, 3.8/2262=1...(4) H LEU 96 - QD2 LEU 362 OK 11 85 - 13 - 186/4.7=1, 3.8/2262=1 H PHE 50 - QD2 LEU 362 OK 11 81 - 14 - ~2036=4, 4.5/2309=2, 776/8268=1 H PHE 50 - QD2 LEU 62 OK 11 81 - 13 - ~2036=4, 4.5/2309=2, 776/8268=1 HE22 GLN 107 - QD2 LEU 62 lone 3 90 - 4 - 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): 2 out of 6 assignments used, quality = 0.93: QE PHE 92 + QD2 LEU 362 OK 79 93 - 85 - ~8306=27, 166=16...(27) QE PHE 92 + QD2 LEU 62 OK 68 93 - 73 - 166=12, 2.2/147=11...(27) QD PHE 50 - QD2 LEU 362 OK 24 97 - 24 - 8307/2.1=6, 80/4.7=2...(7) QD PHE 50 - QD2 LEU 62 OK 22 97 - 23 - 8307/2.1=6, 80/4.4=2...(6) HD2 HIS 51 - QD2 LEU 362 lone 6 100 - 6 - 8307/2.1=1 HD2 HIS 51 - QD2 LEU 62 lone 6 100 - 5 - 8307/2.1=1 Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 8 out of 12 assignments used, quality = 0.94: QE PHE 47 + QD2 LEU 62 OK 38 100 - 38 - ~295=3, 316/3148=3...(15) QE PHE 47 + QD2 LEU 362 OK 37 100 - 37 - 316/3148=3, ~295=3...(15) H ILE 100 + QD2 LEU 62 OK 29 100 - 29 - ~3462=7, ~8305=6...(6) HZ2 TRP 72 + QD2 LEU 62 OK 28 100 - 28 - 195=4, 2.5/206=3...(9) HZ2 TRP 72 + QD2 LEU 362 OK 28 100 - 28 - 195=4, 2.5/206=3...(9) H ILE 100 + QD2 LEU 362 OK 28 100 - 28 - ~3462=7, ~8305=5...(6) H GLU 67 + QD2 LEU 62 OK 25 78 - 32 - 4.6/948=7, 3.9/8209=5...(6) H GLU 67 + QD2 LEU 362 OK 24 78 - 31 - 4.6/948=6, 3.9/8209=5...(5) H TRP 72 - QD2 LEU 362 OK 15 83 - 18 - 4.7/755=3, 283=2...(5) H TRP 72 - QD2 LEU 62 OK 15 83 - 18 - 4.7/755=3, 283=2...(5) H ARG 103 - QD2 LEU 62 lone 7 98 - 7 - H ARG 103 - QD2 LEU 362 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 = 0.98: H ALA 63 + QD2 LEU 362 OK 54 81 - 67 - 905/2.1=14, 904=13...(13) H ALA 117 + QD2 LEU 62 OK 50 97 - 52 - 1299/2.1=12, 3.6/1618=10...(16) H GLU 90 + QD2 LEU 362 OK 50 100 - 50 - 3.6/3177=6, ~8305=5...(16) H GLU 90 + QD2 LEU 62 OK 50 100 - 50 - 3.6/3177=6, ~8305=5...(17) H ALA 117 + QD2 LEU 362 OK 50 97 - 52 - 1299/2.1=12, 3.6/1618=10...(14) H ALA 63 + QD2 LEU 62 OK 47 81 - 59 - 901/3.1=12, 905/2.1=12...(13) H GLY 94 - QD2 LEU 62 OK 20 68 - 29 - 4.6/1173=5, 432/8215=2...(10) H GLY 94 - QD2 LEU 362 OK 19 68 - 28 - 4.6/1173=6, 2303/2.1=2...(8) H HIS 51 - QD2 LEU 62 poor 8 73 - 11 - 4.5/2309=3, 8311/2.1=2 H HIS 51 - QD2 LEU 362 poor 8 73 - 11 - 4.5/2309=3, 8311/2.1=2 Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 4 out of 8 assignments used, quality = 0.94: H GLN 91 + QD2 LEU 62 OK 52 99 - 53 - 4.6/2317=14, 1156/3.1=5...(21) H ALA 115 + QD2 LEU 362 OK 50 81 - 62 - 1288/2.1=15, 2.9/1678=13...(24) H ALA 115 + QD2 LEU 62 OK 50 81 - 62 - 1288/2.1=14, 2.9/1678=12...(25) H GLN 91 + QD2 LEU 362 OK 50 99 - 50 - 4.6/2317=15, 1156/3.1=5...(21) H VAL 119 - QD2 LEU 62 OK 19 76 - 26 - 4.0/3950=9, 582/8216=3...(7) H VAL 119 - QD2 LEU 362 OK 17 76 - 23 - 4.0/3950=9, 3969/3950=2...(6) H GLY 128 - QD2 LEU 62 OK 12 93 - 13 - 288/4.0=3, 8310/2.1=2 H GLY 128 - QD2 LEU 362 OK 12 93 - 13 - 288/3.8=3, 8310/2.1=2 Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 4 out of 10 assignments used, quality = 0.98: H LEU 62 + QD2 LEU 62 OK 74 85 - 87 - 4.4=63, 889/2.1=13...(18) H LEU 62 + QD2 LEU 362 OK 66 85 - 78 - 888=13, 889/2.1=12...(26) H LEU 93 + QD2 LEU 362 OK 50 100 - 50 - 4.6/2317=8, 4.6/147=6...(12) H LEU 93 + QD2 LEU 62 OK 48 100 - 48 - 4.6/2317=7, 1173=5...(14) H GLN 64 - QD2 LEU 362 OK 27 97 - 28 - 4.7/2315=6, 4.7/904=5...(7) H GLN 64 - QD2 LEU 62 OK 22 97 - 23 - 4.7/2315=6, 4.7/904=4...(6) H LEU 45 - QD2 LEU 362 OK 18 63 - 29 - 687/2.1=3, 3.0/147=2...(10) H LEU 45 - QD2 LEU 62 OK 18 63 - 29 - 687/2.1=3, 3.0/147=2...(9) HE1 HIS 51 - QD2 LEU 362 lone 3 85 - 3 - HE1 HIS 51 - QD2 LEU 62 lone 3 85 - 3 - Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 4 out of 14 assignments used, quality = 0.98: H ALA 116 + QD2 LEU 62 OK 72 97 - 74 - 978/2.1=13, 2.9/1618=11...(22) H ALA 116 + QD2 LEU 362 OK 72 97 - 74 - 978/2.1=13, 2.9/1618=12...(21) H LEU 89 + QD2 LEU 362 OK 59 99 - 60 - 4.1/8196=13, 4.1/3148=11...(13) H LEU 89 + QD2 LEU 62 OK 52 99 - 53 - 4.1/3148=6, 4.1/8196=6...(15) H GLN 59 - QD2 LEU 362 OK 42 68 - 62 - 2.9/2195=8, ~2196=8...(20) H GLN 59 - QD2 LEU 62 OK 42 68 - 62 - 2.9/2195=8, ~2196=8...(21) H LEU 68 - QD2 LEU 62 OK 14 100 - 14 - 4.6/2310=2, 978/2.1=1, 977=1 H LEU 68 - QD2 LEU 362 OK 13 100 - 13 - 4.6/2310=1, 978/2.1=1, 977=1 H GLN 101 - QD2 LEU 62 OK 13 85 - 16 - 4.3/2262=2, 4.5/2310=2...(4) H GLN 101 - QD2 LEU 362 OK 12 85 - 15 - 4.3/2262=2, 4.5/2310=2...(4) H SER 79 - QD2 LEU 62 lone 5 71 - 7 - H SER 79 - QD2 LEU 362 lone 5 71 - 7 - H GLY 127 - QD2 LEU 62 lone 4 68 - 6 - H GLY 127 - QD2 LEU 362 lone 4 68 - 5 - Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 4.60 A): 4 out of 4 assignments used, quality = 0.82: H LEU 65 + QD2 LEU 362 OK 51 95 - 54 - 938=8, 2293/3.8=8...(16) H LEU 65 + QD2 LEU 62 OK 48 95 - 51 - 938=8, 2293/4.0=7...(14) HE ARG 44 + QD2 LEU 362 OK 16 98 - 17 - 2306/2.1=3, 2.9/1801=2...(6) HE ARG 44 + QD2 LEU 62 OK 16 98 - 16 - 2306/2.1=2, 2.9/1801=2...(6) Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 4 out of 6 assignments used, quality = 0.99: H GLU 113 + QD2 LEU 362 OK 82 96 - 86 - 3.9/8266=31, 3.9/8264=29...(23) H GLU 113 + QD2 LEU 62 OK 73 96 - 76 - 1274/2.1=15, 1275=13...(26) H VAL 88 + QD2 LEU 362 OK 54 85 - 64 - 4.0/8196=15, 4.0/3148=14...(15) H VAL 88 + QD2 LEU 62 OK 46 85 - 55 - 4.0/3148=7, 4.0/8196=7...(16) H GLY 110 - QD2 LEU 62 OK 16 78 - 20 - 4.1/8209=3, 2307/2.1=2...(6) H GLY 110 - QD2 LEU 362 OK 16 78 - 20 - 4.1/8209=3, 2307/2.1=2...(6) Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.89: H PHE 92 + QD2 LEU 362 OK 67 98 - 68 - 1172=12, 4.5/147=10...(28) H PHE 92 + QD2 LEU 62 OK 66 98 - 67 - 1172=11, 4.1/8212=8...(28) Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 10 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 - 100 - 3.0=100 H ALA 63 - HA ALA 363 OK 36 100 - 36 - 900/2.1=8, 390=7...(11) H THR 56 - HA ALA 63 lone 4 89 - 5 - 180/3.6=2, ~389=1 H THR 56 - HA ALA 363 lone 4 89 - 5 - 180/3.6=2, ~389=1 H ALA 117 - HA ALA 363 lone 3 65 - 5 - 577=1 H ALA 117 - HA ALA 63 lone 3 65 - 5 - 577=1 H GLU 90 - HA ALA 363 lone 3 93 - 4 - 180/3.6=1 H GLU 90 - HA ALA 63 lone 3 93 - 3 - 180/3.6=1 H HIS 51 - HA ALA 363 lone 3 99 - 3 - 180/3.6=1 H HIS 51 - HA ALA 63 lone 3 99 - 3 - 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 = 0.55: H ARG 66 + HA ALA 363 OK 33 98 - 34 - 213=11, 1698/2.1=5...(9) H ARG 66 + HA ALA 63 OK 33 98 - 34 - 213=11, 208/3.6=5...(10) Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 4 out of 10 assignments used, quality = 0.91: H GLN 64 + HA ALA 63 OK 78 78 - 100 - 3.6=100 H GLN 64 + HA ALA 363 OK 30 78 - 38 - 911/2.1=9, 180/2.9=7...(13) H LEU 62 + HA ALA 363 OK 25 95 - 27 - 176/2.9=10, 876=7...(6) H LEU 62 + HA ALA 63 OK 18 95 - 19 - 176/3.0=11, 876=6, 1697/2.1=1 H LEU 45 - HA ALA 363 lone 4 100 - 4 - 179/2.9=2 H LEU 93 - HA ALA 363 lone 4 65 - 5 - 179/2.9=2 H LEU 45 - HA ALA 63 lone 3 100 - 3 - 179/3.0=1 H LEU 93 - HA ALA 63 lone 3 65 - 5 - 179/3.0=1 H ALA 102 - HA ALA 363 lone 0 71 - 0 - H ALA 102 - HA ALA 63 lone 0 71 - 0 - Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 4 out of 24 assignments used, quality = 0.69: HG2 GLN 64 + QB ALA 363 OK 38 85 - 45 - 2326=9, 2339/3.6=8...(14) HG2 GLN 64 + QB ALA 63 OK 37 85 - 44 - 4.8/911=12, 2326=9...(13) HB3 ASP 120 + QB ALA 417 OK 11 36 - 31 - ~1492=8, 1485/2.1=7...(7) HB3 ASP 120 + QB ALA 117 OK 11 36 - 31 - ~1492=8, 3899/2.1=7...(7) HA ARG 44 - QB ALA 363 lone 7 96 - 8 - 1844/3.6=2, 895/2.9=1, 6.2/654=1 HA ARG 44 - QB ALA 63 lone 7 96 - 7 - 1844/3.5=1, 895/2.9=1, 6.2/654=1 QB PRO 40 - QB ALA 63 lone 3 98 - 3 - QB PRO 40 - QB ALA 363 lone 3 98 - 3 - HA ARG 44 - QB ALA 117 lone 2 57 - 4 - 3899/2.1=1 HA ARG 44 - QB ALA 417 lone 2 57 - 4 - 3899/2.1=1 HD3 ARG 78 - QB ALA 417 lone 2 35 - 5 - QB PRO 40 - QB ALA 417 lone 2 60 - 3 - QB PRO 40 - QB ALA 117 lone 2 60 - 3 - HD3 ARG 78 - QB ALA 117 lone 2 35 - 5 - HG2 GLN 64 - QB ALA 117 lone 2 48 - 4 - HG2 GLN 64 - QB ALA 417 lone 2 48 - 4 - HB3 ASP 120 - QB ALA 63 lone 1 68 - 2 - HB3 ASP 120 - QB ALA 363 lone 1 68 - 2 - HD3 ARG 78 - QB ALA 363 lone 1 65 - 2 - HD3 ARG 78 - QB ALA 63 lone 1 65 - 2 - HB3 TRP 72 - QB ALA 117 lone 1 49 - 2 - HB3 TRP 72 - QB ALA 417 lone 1 49 - 2 - HB3 TRP 72 - QB ALA 363 lone 0 87 - 1 - HB3 TRP 72 - QB ALA 63 lone 0 87 - 1 - 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 80 100 - 81 - 1345=12, 1.8/2335=11...(31) HG2 GLN 71 + QB GLN 71 OK 74 74 - 100 - 2.5=100 HG2 GLN 71 + QB GLN 371 OK 57 74 - 78 - 2611=10, 2613/2.5=9...(34) HG2 GLN 64 - QB GLN 371 OK 22 90 - 25 - 1345=3, 1.8/2335=2...(9) HG2 GLN 64 - QB GLN 71 OK 22 90 - 25 - 1345=3, 1.8/2335=2...(10) HG2 GLN 71 - HB3 GLN 364 OK 19 87 - 22 - 2611=3, 162/1.8=2...(8) HG2 GLN 71 - HB3 GLN 64 OK 19 87 - 22 - 2611=3, 162/1.8=2...(8) HG2 GLN 71 - QB GLU 67 OK 19 53 - 36 - 2455/2.5=5, 2452/2.5=4...(13) HG2 GLN 71 - QB GLU 367 OK 18 53 - 34 - 2455/2.5=5, 2452/2.5=4...(11) HG2 GLN 64 - QB GLU 67 OK 12 68 - 17 - 2455/2.5=2, 1345=2...(7) HG2 GLN 64 - QB GLU 367 OK 11 68 - 16 - 2455/2.5=2, 1345=2...(6) QB PRO 40 - HB3 GLN 64 OK 11 96 - 11 - 162/1.8=2, 2325/3.0=1 QB PRO 40 - HB3 GLN 364 OK 11 96 - 11 - 162/1.8=2 HB3 ASP 120 - QB GLU 67 OK 10 67 - 15 - 8243/2.5=5, 1485/2.5=3...(7) HA ARG 44 - HB3 GLN 64 poor 10 98 - 10 - 162/1.8=1, 907/3.6=1...(4) HA ARG 44 - HB3 GLN 364 lone 10 98 - 10 - 162/1.8=1, 907/4.0=1...(5) HB3 ASP 120 - QB GLU 367 poor 9 67 - 14 - 8243/2.5=5, 1485/2.5=3...(6) HG2 GLN 64 - HB2 GLU 360 poor 6 56 - 10 - 3.5/915=2, 3.5/924=2, 1345=1 HG2 GLN 64 - HB2 GLU 60 poor 6 56 - 10 - 3.5/915=2, 3.5/924=2, 1345=1 HB3 ASP 120 - HB3 GLN 64 lone 4 100 - 3 - HB3 ASP 120 - HB3 GLN 364 lone 4 100 - 3 - HA ARG 44 - QB GLN 71 lone 3 87 - 4 - HA ARG 44 - QB GLN 371 lone 3 87 - 3 - HB3 ASP 120 - QB GLN 371 lone 3 89 - 3 - HB3 ASP 120 - QB GLN 71 lone 3 89 - 3 - QB PRO 40 - QB GLU 67 lone 3 61 - 4 - HA ARG 44 - QB GLU 67 lone 2 64 - 4 - QB PRO 40 - QB GLU 367 lone 2 61 - 4 - HA ARG 44 - QB GLU 367 lone 2 64 - 3 - QB PRO 40 - QB GLN 371 lone 1 83 - 1 - QB PRO 40 - QB GLN 71 lone 1 83 - 1 - HG2 GLN 71 - HB2 GLU 360 lone 1 43 - 2 - HG2 GLN 71 - HB2 GLU 60 lone 1 43 - 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 - HA ARG 44 - HB2 GLU 360 lone 1 53 - 1 - HA ARG 44 - HB2 GLU 60 lone 1 53 - 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 61 100 - 61 - 3.0/2334=7, 2335/3.0=6...(33) QB GLN 71 - HB2 GLN 64 OK 16 100 - 16 - 1345/3.0=1, 3.9/2342=1...(4) QB GLN 71 - HB2 GLN 364 OK 16 100 - 16 - 1345/3.0=1, 3.9/2342=1...(4) QB GLU 67 - HB2 GLN 364 OK 10 76 - 14 - ~2454=1, ~2453=1 QB GLU 67 - HB2 GLN 64 OK 10 76 - 14 - ~2454=1 HB2 LEU 68 - HB2 GLN 64 lone 8 87 - 10 - ~2499=1 HB2 LEU 68 - HB2 GLN 364 lone 8 87 - 10 - ~2499=1 QG GLU 90 - HB2 GLN 64 lone 8 100 - 8 - 2.1/2324=1 QG GLU 90 - HB2 GLN 364 lone 8 100 - 7 - 2.1/2324=1 QG GLU 53 - HB2 GLN 64 lone 5 99 - 6 - QG GLU 53 - HB2 GLN 364 lone 5 99 - 6 - HB2 GLU 60 - HB2 GLN 364 lone 5 85 - 6 - HB2 GLU 60 - HB2 GLN 64 lone 5 85 - 6 - HB2 LEU 118 - HB2 GLN 364 lone 2 73 - 3 - HB2 LEU 118 - HB2 GLN 64 lone 2 73 - 3 - HG3 MET 83 - HB2 GLN 364 lone 1 100 - 1 - HG3 MET 83 - HB2 GLN 64 lone 1 100 - 1 - QB GLU 85 - HB2 GLN 64 lone 1 78 - 1 - QB GLU 85 - HB2 GLN 364 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 81 100 - 81 - 2334=15, 2335/1.8=11...(30) QB GLU 90 - HB2 GLN 64 OK 14 99 - 13 - 376/1.8=2, 3.4/1144=1...(6) QB GLU 90 - HB2 GLN 364 OK 13 99 - 13 - 376/1.8=2, 3.4/1144=1...(5) HG3 GLN 71 - HB2 GLN 364 OK 11 63 - 18 - 2.5/2323=2, 1.8/162=2...(5) HG3 GLN 71 - HB2 GLN 64 OK 11 63 - 18 - 2.5/2323=2, 1.8/162=2...(5) HG2 GLU 113 - HB2 GLN 364 lone 3 96 - 3 - HG2 GLU 113 - HB2 GLN 64 lone 3 96 - 3 - HG2 GLN 59 - HB2 GLN 364 lone 2 71 - 2 - HG2 GLN 59 - HB2 GLN 64 lone 2 71 - 2 - HG3 GLN 59 - HB2 GLN 364 lone 1 63 - 2 - HG3 GLN 59 - HB2 GLN 64 lone 1 63 - 2 - 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 58 100 - 58 - 2333=16, 3.0/2334=6...(21) HG2 GLN 71 - HG3 GLN 64 lone 6 76 - 9 - 2.5/2335=1 HG2 GLN 71 - HG3 GLN 364 lone 6 76 - 9 - 2.5/2335=1 QB PRO 40 - HG3 GLN 64 lone 6 99 - 6 - QB PRO 40 - HG3 GLN 364 lone 6 99 - 6 - HA ARG 44 - HG3 GLN 64 lone 5 100 - 5 - HA ARG 44 - HG3 GLN 364 lone 5 100 - 5 - HB3 ASP 120 - HG3 GLN 64 lone 2 97 - 2 - HB3 ASP 120 - HG3 GLN 364 lone 2 97 - 2 - Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 4 out of 14 assignments used, quality = 0.81: QB ALA 63 + HG2 GLN 364 OK 47 92 - 51 - 2321=10, 3.5/907=10...(15) QB ALA 63 + HG2 GLN 64 OK 46 92 - 50 - 911/4.8=13, 2321=10...(14) HB3 LEU 122 + HG2 GLN 364 OK 20 100 - 20 - 4.0/1323=3, 3.0/2329=3...(6) HB3 LEU 122 + HG2 GLN 64 OK 19 100 - 19 - 3.0/2329=3, 4.0/1323=3...(6) HB2 LEU 96 - HG2 GLN 64 poor 9 83 - 11 - 926/3.5=3, 917/3.5=3, 3.8/1182=2 HB2 LEU 96 - HG2 GLN 364 poor 9 83 - 11 - 926/3.5=3, 917/3.5=3, 3.8/1182=2 HG12 ILE 100 - HG2 GLN 364 lone 5 95 - 5 - HG12 ILE 100 - HG2 GLN 64 lone 5 95 - 5 - QG ARG 74 - HG2 GLN 364 lone 2 78 - 3 - QG ARG 74 - HG2 GLN 64 lone 2 78 - 3 - QG ARG 66 - HG2 GLN 64 lone 2 65 - 3 - QG ARG 66 - HG2 GLN 364 lone 2 65 - 3 - ?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 = 0.65: ?HB3 LEU 73 + HG2 GLN 364 OK 41 100 - 41 - 2328/3.0=18, 920/3.5=11...(6) ?HB3 LEU 73 + HG2 GLN 64 OK 40 100 - 40 - 2328/3.0=18, 920/3.5=11...(6) QD2 LEU 87 - HG2 GLN 364 lone 6 89 - 7 - 2328/3.0=3 QD2 LEU 87 - HG2 GLN 64 lone 6 89 - 7 - 2328/3.0=3 Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 2 out of 4 assignments used, quality = 0.63: ?HB3 LEU 73 + HB2 GLN 364 OK 40 100 - 40 - 2327/3.0=19, 920/4.6=10...(5) ?HB3 LEU 73 + HB2 GLN 64 OK 39 100 - 39 - 2327/3.0=19, 920/4.6=10...(5) QD2 LEU 87 - HB2 GLN 364 lone 8 89 - 9 - 2327/3.0=2 QD2 LEU 87 - HB2 GLN 64 lone 8 89 - 9 - 2327/3.0=2, 204/202=1 Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 8 out of 18 assignments used, quality = 0.90: HB THR 56 + HG2 GLN 364 OK 39 99 - 40 - 2118/3.5=8, 2349/1.8=8...(12) HB THR 56 + HG2 GLN 64 OK 39 99 - 39 - 2118/3.5=8, 2349/1.8=8...(11) HA LEU 122 + HG2 GLN 364 OK 29 96 - 31 - 2349/1.8=6, 3.0/1323=5...(9) HA LEU 122 + HG2 GLN 64 OK 29 96 - 30 - 2349/1.8=6, 3.0/1323=5...(9) HA ALA 61 + HG2 GLN 364 OK 18 87 - 21 - 3.6/879=6, 2349/1.8=3...(7) HA ALA 61 + HG2 GLN 64 OK 18 87 - 20 - 3.6/879=6, 2349/1.8=3...(6) HA ALA 55 + HG2 GLN 364 OK 13 85 - 15 - 185/3.5=3, 184/3.5=2...(6) HA ALA 55 + HG2 GLN 64 OK 13 85 - 15 - 185/3.5=3, 184/3.5=2...(7) HB2 SER 111 - HG2 GLN 364 lone 8 97 - 8 - 2349/1.8=2, 2330/3.0=1 HB2 SER 111 - HG2 GLN 64 lone 8 97 - 8 - 2349/1.8=2, 2330/3.0=1 HA ARG 108 - HG2 GLN 64 lone 7 89 - 8 - 2330/3.0=1, 2349/1.8=1 HA ARG 108 - HG2 GLN 364 lone 7 89 - 7 - 2349/1.8=1, 2330/3.0=1 HA GLN 107 - HG2 GLN 64 lone 2 60 - 4 - HA GLN 107 - HG2 GLN 364 lone 2 60 - 4 - HA3 GLY 110 - HG2 GLN 364 lone 2 87 - 2 - HA3 GLY 110 - HG2 GLN 64 lone 2 87 - 2 - HA ARG 123 - HG2 GLN 364 lone 1 63 - 2 - HA ARG 123 - HG2 GLN 64 lone 1 63 - 2 - Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 6 out of 18 assignments used, quality = 0.82: HB THR 56 + HB2 GLN 364 OK 32 95 - 34 - 2349/3.0=6, 2118/4.6=5...(12) HB THR 56 + HB2 GLN 64 OK 32 95 - 34 - 2349/3.0=5, 2118/4.6=5...(12) HA LEU 122 + HB2 GLN 364 OK 23 99 - 23 - 2349/3.0=4, 2329/3.0=3...(9) HA LEU 122 + HB2 GLN 64 OK 23 99 - 23 - 2349/3.0=4, 2329/3.0=3...(9) HA ALA 61 + HB2 GLN 364 OK 19 95 - 20 - 3665/4.1=3, 2349/3.0=3...(8) HA ALA 61 + HB2 GLN 64 OK 18 95 - 20 - 3665/4.3=2, 2349/3.0=2...(7) HA ALA 55 - HB2 GLN 64 poor 10 73 - 13 - ~1710=2, 185/4.6=2...(6) HA ALA 55 - HB2 GLN 364 poor 10 73 - 13 - ~1710=2, 185/4.6=2...(6) HB2 SER 111 - HB2 GLN 364 lone 9 99 - 9 - 2349/3.0=1, 207/4.1=1 HA ARG 108 - HB2 GLN 64 lone 9 96 - 9 - 3665/4.3=2, 3664/3.6=1 HB2 SER 111 - HB2 GLN 64 lone 9 99 - 8 - 2349/3.0=1 HA ARG 108 - HB2 GLN 364 lone 8 96 - 9 - 3665/4.1=2, 2349/3.0=1 HA GLN 107 - HB2 GLN 64 lone 3 73 - 4 - HA GLN 107 - HB2 GLN 364 lone 3 73 - 4 - HA3 GLY 110 - HB2 GLN 364 lone 2 76 - 2 - HA3 GLY 110 - HB2 GLN 64 lone 2 76 - 2 - HA ARG 123 - HB2 GLN 364 lone 1 76 - 2 - HA ARG 123 - HB2 GLN 64 lone 1 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 70 100 - 70 - 1340=10, 1339/3.0=8...(33) HA ALA 63 - HB3 GLN 64 OK 23 83 - 28 - 3.6/910=6, 160/1.8=3...(13) HA ALA 63 - HB3 GLN 364 OK 22 83 - 26 - 3.6/910=4, ~2321=3...(13) HA GLN 64 - QB GLN 71 OK 15 91 - 16 - 1340=2, 3.0/2323=2...(5) HA GLN 64 - QB GLN 371 OK 15 91 - 16 - 1340=2, 3.0/2323=2...(5) HA GLN 64 - QB GLU 367 OK 13 68 - 19 - 2454/2.5=4, 2453/2.5=3...(6) HA GLN 64 - QB GLU 67 OK 13 68 - 19 - 2454/2.5=4, 2453/2.5=3...(5) HA ALA 63 - QB GLN 371 lone 6 70 - 9 - ~2614=2, ~2616=2, ~896=1 HA ALA 63 - QB GLN 71 lone 6 70 - 9 - ~2614=2, ~2616=2, ~896=1, ~286=1 HA ALA 63 - QB GLU 367 poor 6 49 - 13 - 214/3.4=3, 2453/2.5=2...(6) HA ALA 63 - QB GLU 67 poor 6 49 - 12 - 214/3.3=2, 2453/2.5=2...(4) HA PHE 50 - HB3 GLN 364 lone 6 83 - 7 - 3.7/276=2 HA PHE 50 - HB3 GLN 64 lone 6 83 - 7 - 3.7/276=2 HA GLN 64 - HB2 GLU 360 lone 5 56 - 10 - 1340=1, 2.9/910=1, 5.1/915=1 HA GLN 64 - HB2 GLU 60 lone 5 56 - 9 - 1340=1, 2.9/910=1, 5.1/915=1 HA ARG 74 - QB GLU 367 lone 5 62 - 8 - 2454/2.5=2, 2453/2.5=2 HA ARG 74 - QB GLU 67 lone 5 62 - 8 - 2454/2.5=2, 2453/2.5=2 HD2 PRO 112 - HB3 GLN 364 lone 5 96 - 5 - HD2 PRO 112 - HB3 GLN 64 lone 4 96 - 5 - HA TYR 52 - HB3 GLN 364 lone 4 83 - 5 - HA TYR 52 - HB3 GLN 64 lone 4 83 - 5 - HA ALA 102 - HB3 GLN 364 lone 3 97 - 3 - HA ALA 102 - HB3 GLN 64 lone 3 97 - 3 - HA ARG 74 - QB GLN 371 lone 3 84 - 4 - HA ARG 74 - QB GLN 71 lone 3 84 - 3 - HA ALA 63 - HB2 GLU 360 lone 3 40 - 7 - ~389=2, 3.0/897=1...(4) HA ALA 63 - HB2 GLU 60 lone 3 40 - 6 - ~389=1, ~2234=1, ~2225=1 HA ARG 74 - HB3 GLN 364 lone 2 97 - 2 - HA ARG 74 - HB3 GLN 64 lone 2 97 - 2 - HA ARG 74 - HB2 GLU 360 lone 2 51 - 4 - HA ARG 74 - HB2 GLU 60 lone 2 51 - 4 - HD2 PRO 112 - QB GLU 67 lone 1 61 - 2 - HA TYR 52 - QB GLU 67 lone 1 49 - 3 - HD2 PRO 112 - QB GLU 367 lone 1 61 - 2 - HA ALA 102 - QB GLU 367 lone 1 62 - 2 - HA ALA 102 - QB GLU 67 lone 1 62 - 2 - HA ALA 102 - HB2 GLU 360 lone 1 51 - 3 - HA ALA 102 - HB2 GLU 60 lone 1 51 - 3 - HA TYR 52 - QB GLU 367 lone 1 49 - 3 - HA TYR 52 - QB GLN 371 lone 1 70 - 2 - HA TYR 52 - QB GLN 71 lone 1 70 - 2 - HA PHE 50 - QB GLU 367 lone 1 49 - 2 - HA PHE 50 - QB GLU 67 lone 1 49 - 2 - HA ALA 102 - QB GLN 371 lone 1 84 - 1 - HA ALA 102 - QB GLN 71 lone 1 84 - 1 - HD2 PRO 112 - QB GLN 71 lone 1 83 - 1 - HD2 PRO 112 - QB GLN 371 lone 1 83 - 1 - HA PHE 50 - QB GLN 71 lone 1 70 - 1 - HA PHE 50 - QB GLN 371 lone 1 70 - 1 - HA PHE 50 - HB2 GLU 360 lone 1 40 - 1 - HA PHE 50 - HB2 GLU 60 lone 1 40 - 1 - HA GLU 99 - HB3 GLN 64 lone 0 57 - 1 - HA GLU 99 - HB3 GLN 364 lone 0 57 - 1 - HA TYR 52 - HB2 GLU 60 lone 0 40 - 1 - HA TYR 52 - HB2 GLU 360 lone 0 40 - 1 - HA GLU 99 - QB GLN 371 lone 0 47 - 1 - HA GLU 99 - QB GLN 71 lone 0 47 - 1 - HD2 PRO 112 - HB2 GLU 60 lone 0 50 - 1 - HD2 PRO 112 - HB2 GLU 360 lone 0 50 - 1 - HA GLU 99 - QB GLU 67 lone 0 32 - 1 - HA GLU 99 - QB GLU 367 lone 0 32 - 1 - HA GLU 99 - HB2 GLU 360 lone 0 26 - 1 - HA GLU 99 - HB2 GLU 60 lone 0 26 - 1 - Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 12 out of 72 assignments used, quality = 0.94: HB THR 56 + HB3 GLN 364 OK 33 95 - 35 - 2330/1.8=5, 2349/3.0=5...(12) HB THR 56 + HB3 GLN 64 OK 33 95 - 35 - 2330/1.8=5, 2349/3.0=5...(12) HB THR 56 + HB2 GLU 360 OK 29 49 - 59 - 2104/3.0=10, 2105/3.0=8...(18) HB THR 56 + HB2 GLU 60 OK 28 49 - 58 - 2104/3.0=9, 2105/3.0=8...(18) HA LEU 122 + HB3 GLN 364 OK 21 99 - 21 - 2349/3.0=4, 2330/1.8=4...(8) HA LEU 122 + HB3 GLN 64 OK 20 99 - 20 - 2349/3.0=4, 2330/1.8=3...(8) HA ALA 61 + HB3 GLN 364 OK 17 95 - 18 - 2.1/1607=3, 2330/1.8=3...(8) HA ALA 61 + HB3 GLN 64 OK 17 95 - 18 - 2.1/1607=3, 2330/1.8=3...(8) HA ALA 61 + HB2 GLU 60 OK 13 49 - 27 - 3.0/891=7, ~2252=6...(7) HA ALA 61 + HB2 GLU 360 OK 11 49 - 23 - 2.1/1607=5, 873/4.4=4...(9) HA ALA 55 + HB3 GLN 64 OK 11 73 - 15 - 2.1/1710=3, 3.6/814=2...(7) HA ALA 55 + HB3 GLN 364 OK 11 73 - 15 - 2.1/1710=3, 3.6/814=2...(7) HA LEU 122 - HB2 GLU 360 poor 8 54 - 15 - ~2234=4, ~2232=3...(6) HA LEU 122 - HB2 GLU 60 poor 8 54 - 15 - ~2234=4, ~2232=3...(6) HA ALA 61 - QB GLU 367 poor 8 60 - 13 - 2259/3.4=4, 2.1/1607=2...(4) HA GLN 107 - QB GLN 71 poor 8 61 - 13 - ~3626=4, 467/2.5=2...(6) HA ALA 61 - QB GLU 67 poor 8 60 - 13 - 2259/3.3=4, 2.1/1607=2...(4) HA ARG 108 - HB3 GLN 64 lone 8 96 - 8 - 3665/4.3=2, 2330/1.8=1 HB2 SER 111 - HB3 GLN 364 lone 8 99 - 7 - 2330/1.8=1 HA GLN 107 - QB GLN 371 poor 8 61 - 13 - ~3626=3, 467/2.5=2...(6) HB2 SER 111 - HB3 GLN 64 lone 7 99 - 7 - 2330/1.8=1 HA ARG 108 - HB3 GLN 364 lone 7 96 - 8 - 3665/4.1=2, 2330/1.8=1 HB THR 56 - QB GLU 67 lone 4 60 - 7 - 2105/2.5=1 HB THR 56 - QB GLU 367 lone 4 60 - 7 - 2105/2.5=1 HB THR 56 - QB GLN 71 lone 3 82 - 4 - HB THR 56 - QB GLN 371 lone 3 82 - 4 - HA LEU 122 - QB GLU 367 lone 3 66 - 5 - HA ARG 108 - QB GLN 71 lone 3 83 - 4 - HA ALA 55 - QB GLU 67 lone 3 43 - 8 - ~1706=4, 2.1/1710=1 HA ARG 108 - QB GLN 371 lone 3 83 - 4 - HA ALA 55 - QB GLU 367 lone 3 43 - 7 - ~1706=4, 2.1/1710=1 HA ALA 55 - HB2 GLU 60 lone 3 34 - 9 - 2.1/1710=3, 2115/1.8=1, ~8132=1 HA ALA 61 - QB GLN 371 lone 3 82 - 4 - 2.1/1607=1 HA ALA 61 - QB GLN 71 lone 3 82 - 4 - 2.1/1607=1 HA GLN 107 - HB3 GLN 64 lone 3 73 - 4 - HA ALA 55 - HB2 GLU 360 lone 3 34 - 9 - 2.1/1710=3, 2115/1.8=1, ~8132=1 HA ARG 123 - HB2 GLU 360 lone 3 36 - 8 - ~2243=2, ~2240=2, ~2252=2 HA LEU 122 - QB GLN 371 lone 3 88 - 3 - HA LEU 122 - QB GLN 71 lone 3 88 - 3 - HA GLN 107 - HB3 GLN 364 lone 3 73 - 4 - HA ARG 123 - HB2 GLU 60 lone 3 36 - 8 - ~2243=2, ~2240=2, ~2252=2 HA LEU 122 - QB GLU 67 lone 3 66 - 4 - HA ALA 55 - QB GLN 71 lone 2 61 - 4 - 2.1/1710=2 HA ALA 55 - QB GLN 371 lone 2 61 - 4 - 2.1/1710=2 HA ARG 108 - HB2 GLU 60 lone 1 50 - 3 - HA ARG 108 - HB2 GLU 360 lone 1 50 - 3 - HA3 GLY 110 - HB3 GLN 364 lone 1 76 - 2 - HA3 GLY 110 - HB3 GLN 64 lone 1 76 - 2 - HA ARG 108 - QB GLU 67 lone 1 61 - 2 - HA ARG 108 - QB GLU 367 lone 1 61 - 2 - HB2 SER 111 - QB GLN 371 lone 1 89 - 1 - HB2 SER 111 - QB GLN 71 lone 1 89 - 1 - HA ARG 123 - HB3 GLN 364 lone 1 76 - 1 - HA ARG 123 - HB3 GLN 64 lone 1 76 - 1 - HB2 SER 111 - QB GLU 367 lone 1 66 - 1 - HA GLN 107 - HB2 GLU 60 lone 1 34 - 2 - HA GLN 107 - HB2 GLU 360 lone 1 34 - 2 - HB2 SER 111 - HB2 GLU 360 lone 1 55 - 1 - HB2 SER 111 - HB2 GLU 60 lone 1 55 - 1 - HB2 SER 111 - QB GLU 67 lone 1 66 - 1 - HA GLN 107 - QB GLU 67 lone 1 43 - 1 - HA GLN 107 - QB GLU 367 lone 1 43 - 1 - HA3 GLY 110 - QB GLU 67 lone 1 44 - 1 - HA3 GLY 110 - QB GLU 367 lone 1 44 - 1 - HA ARG 123 - QB GLN 371 lone 0 63 - 1 - HA ARG 123 - QB GLN 71 lone 0 63 - 1 - HA3 GLY 110 - QB GLN 371 lone 0 63 - 1 - HA3 GLY 110 - QB GLN 71 lone 0 63 - 1 - HA3 GLY 110 - HB2 GLU 360 lone 0 36 - 1 - HA3 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 54 100 - 54 - 2325=13, 2334/3.0=5...(20) QB GLU 90 - HG2 GLN 64 lone 6 97 - 6 - QB GLU 90 - HG2 GLN 364 lone 6 97 - 6 - HG2 GLU 113 - HG2 GLN 64 lone 1 89 - 2 - HG2 GLU 113 - HG2 GLN 364 lone 1 89 - 2 - HG2 GLN 59 - HG2 GLN 64 lone 1 83 - 1 - HG2 GLN 59 - HG2 GLN 364 lone 1 83 - 1 - HB3 CYS 69 - HG2 GLN 64 lone 0 68 - 0 - HB3 CYS 69 - HG2 GLN 364 lone 0 68 - 0 - Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 2.74 A): 2 out of 30 assignments used, quality = 0.94: HB2 GLN 64 + HG3 GLN 64 OK 84 100 - 84 - 3.0=75, 1.8/2335=12...(9) HB2 GLN 64 + HG3 GLN 364 OK 62 100 - 62 - 2324=8, 1.8/2335=8...(25) HG2 PRO 97 - HG3 GLN 64 lone 8 100 - 8 - 3430/3.5=4, 1344/1.8=1 HG2 PRO 97 - HG3 GLN 364 lone 7 100 - 8 - 3430/3.5=4, 1344/1.8=1 HG2 PRO 40 - HG3 GLN 64 lone 7 90 - 7 - 1565/3.5=2, 1344/1.8=1 HG2 PRO 40 - HG3 GLN 364 lone 6 90 - 7 - 1565/3.5=2, 1344/1.8=1 HG3 GLU 67 - HG3 GLN 64 lone 4 60 - 7 - ~2455=1 HG3 GLU 67 - HG3 GLN 364 lone 4 60 - 7 - ~2455=1 HG2 PRO 58 - HG3 GLN 64 lone 3 78 - 4 - 1565/3.5=2 HG2 PRO 58 - HG3 GLN 364 lone 3 78 - 4 - 1565/3.5=2 HB2 LEU 89 - HG3 GLN 364 lone 2 89 - 2 - HB2 LEU 89 - HG3 GLN 64 lone 2 89 - 2 - QB GLN 107 - HG3 GLN 64 lone 1 90 - 1 - QB GLN 107 - HG3 GLN 364 lone 1 90 - 1 - HB VAL 119 - HG3 GLN 364 lone 1 95 - 1 - HB VAL 119 - HG3 GLN 64 lone 1 95 - 1 - HB2 PRO 38 - HG3 GLN 64 lone 1 90 - 1 - HB2 PRO 38 - HG3 GLN 364 lone 1 90 - 1 - HG3 GLU 114 - HG3 GLN 64 lone 0 95 - 1 - HG3 GLU 114 - HG3 GLN 364 lone 0 95 - 0 - HG3 GLU 76 - HG3 GLN 64 lone 0 100 - 0 - HG3 GLU 76 - HG3 GLN 364 lone 0 100 - 0 - QG GLU 54 - HG3 GLN 64 lone 0 85 - 0 - QG GLU 54 - HG3 GLN 364 lone 0 85 - 0 - HG3 GLU 85 - HG3 GLN 64 lone 0 73 - 0 - HG3 GLU 85 - HG3 GLN 364 lone 0 73 - 0 - QG GLU 125 - HG3 GLN 64 lone 0 81 - 0 - QG GLU 125 - HG3 GLN 364 lone 0 81 - 0 - HB2 PRO 126 - HG3 GLN 64 lone 0 60 - 0 - HB2 PRO 126 - HG3 GLN 364 lone 0 60 - 0 - Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.73 A): 2 out of 20 assignments used, quality = 0.94: HB3 GLN 64 + HG3 GLN 64 OK 84 100 - 84 - 3.0=74, 1.8/2334=13...(11) HB3 GLN 64 + HG3 GLN 364 OK 60 100 - 60 - 1.8/2334=10, 3.0/2333=7...(25) QB GLN 71 - HG3 GLN 64 OK 12 100 - 12 - 1345/1.8=2, 2323/3.0=1 QB GLN 71 - HG3 GLN 364 OK 12 100 - 12 - 1345/1.8=2, 2323/3.0=1 HB2 LEU 68 - HG3 GLN 64 lone 8 87 - 9 - 3.1/2499=2, ~2497=1 HB2 LEU 68 - HG3 GLN 364 lone 8 87 - 9 - 3.1/2499=2, ~2497=1 QG GLU 90 - HG3 GLN 64 lone 7 100 - 7 - 3201=1 QG GLU 90 - HG3 GLN 364 lone 7 100 - 7 - 3201=1 QB GLU 67 - HG3 GLN 64 lone 7 76 - 9 - 1345/1.8=1, ~2455=1 QB GLU 67 - HG3 GLN 364 lone 7 76 - 9 - 1345/1.8=1, ~2455=1 HB2 GLU 60 - HG3 GLN 364 lone 4 85 - 5 - 915/3.5=1, 924/3.5=1 HB2 GLU 60 - HG3 GLN 64 lone 4 85 - 5 - 915/3.5=1, 924/3.5=1 QG GLU 53 - HG3 GLN 64 lone 3 99 - 3 - QG GLU 53 - HG3 GLN 364 lone 3 99 - 3 - HB2 LEU 118 - HG3 GLN 364 lone 1 73 - 2 - HB2 LEU 118 - HG3 GLN 64 lone 1 73 - 2 - HG3 MET 83 - HG3 GLN 64 lone 1 100 - 1 - HG3 MET 83 - HG3 GLN 364 lone 1 100 - 1 - QB GLU 85 - HG3 GLN 64 lone 0 78 - 1 - QB GLU 85 - HG3 GLN 364 lone 0 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, 921=15...(15) H PHE 50 - HG2 GLN 64 lone 5 85 - 6 - H PHE 50 - HG2 GLN 364 lone 5 85 - 6 - HZ PHE 92 - HG2 GLN 364 lone 2 90 - 2 - HZ PHE 92 - HG2 GLN 64 lone 2 90 - 2 - HE22 GLN 107 - HG2 GLN 64 lone 1 73 - 1 - HE22 GLN 107 - HG2 GLN 364 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=15, 3627/1.8=13...(15) H LEU 122 - HG2 GLN 364 OK 16 96 - 16 - 1323=4, 3.0/2329=3...(7) H LEU 122 - HG2 GLN 64 OK 15 96 - 16 - 1323=4, 3.0/2329=3...(7) H PHE 47 - HG2 GLN 364 lone 4 99 - 4 - H PHE 47 - HG2 GLN 64 lone 4 99 - 4 - Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 4 out of 10 assignments used, quality = 0.76: HZ2 TRP 72 + HG2 GLN 364 OK 38 95 - 41 - 188/1.8=12, 2342/3.0=9...(10) HZ2 TRP 72 + HG2 GLN 64 OK 38 95 - 40 - 188/1.8=12, 2342/3.0=9...(10) H TRP 72 + HG2 GLN 364 OK 21 99 - 21 - 2354/1.8=5, 2342/3.0=5...(6) H TRP 72 + HG2 GLN 64 OK 20 99 - 20 - 2354/1.8=5, 2342/3.0=4...(6) H ARG 103 - HG2 GLN 364 lone 6 100 - 6 - 2354/1.8=2, 2342/3.0=1 H ARG 103 - HG2 GLN 64 lone 6 100 - 6 - 2354/1.8=1, 2342/3.0=1 H ILE 100 - HG2 GLN 364 lone 5 97 - 5 - 2354/1.8=1, 2342/3.0=1 H ILE 100 - HG2 GLN 64 lone 5 97 - 5 - 2354/1.8=1, 2342/3.0=1 QE PHE 47 - HG2 GLN 364 lone 5 89 - 5 - QE PHE 47 - HG2 GLN 64 lone 5 89 - 5 - Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 2 out of 10 assignments used, quality = 0.93: H GLN 64 + HG2 GLN 64 OK 76 100 - 76 - 4.8=38, 909/3.0=13...(16) H GLN 64 + HG2 GLN 364 OK 73 100 - 73 - 907=16, 908/1.8=12...(24) H LEU 62 - HG2 GLN 364 OK 20 95 - 22 - 879=3, 4.6/895=3...(9) H LEU 62 - HG2 GLN 64 OK 20 95 - 21 - 879=3, 2351/1.8=3...(9) H LEU 93 - HG2 GLN 64 OK 10 100 - 10 - 1175/3.0=2, 2351/1.8=2 H LEU 93 - HG2 GLN 364 OK 10 100 - 10 - 1175/3.0=2, 2351/1.8=2 H LEU 45 - HG2 GLN 64 lone 6 78 - 8 - 683=1 H LEU 45 - HG2 GLN 364 lone 6 78 - 8 - HE1 HIS 51 - HG2 GLN 364 lone 2 71 - 2 - HE1 HIS 51 - HG2 GLN 64 lone 2 71 - 2 - Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 4 out of 4 assignments used, quality = 0.94: H LEU 65 + HG2 GLN 364 OK 70 100 - 70 - 2352/1.8=17, 939=15...(13) H LEU 65 + HG2 GLN 64 OK 65 100 - 65 - 2344/3.0=18, 2352/1.8=16...(12) HE ARG 44 + HG2 GLN 64 OK 21 99 - 21 - 2352/1.8=4, 2344/3.0=3...(8) HE ARG 44 + HG2 GLN 364 OK 21 99 - 20 - 2352/1.8=4, 2344/3.0=3...(8) Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.57 A): 6 out of 40 assignments used, quality = 0.92: H TRP 72 + QB GLN 71 OK 74 91 - 82 - 3.9=76, 225/3.2=10...(6) H TRP 72 + QB GLN 371 OK 29 91 - 33 - 225/3.4=6, 3.6/220=6...(8) HZ2 TRP 72 + HB3 GLN 364 OK 23 87 - 26 - 2342/1.8=7, 188/3.0=6...(6) HZ2 TRP 72 + HB3 GLN 64 OK 23 87 - 26 - 2342/1.8=7, 188/3.0=6...(6) H TRP 72 + HB3 GLN 364 OK 13 100 - 13 - 2342/1.8=3, 2354/3.0=3...(4) H TRP 72 + HB3 GLN 64 OK 13 100 - 13 - 2342/1.8=3, 2354/3.0=3...(4) H ILE 100 - QB GLN 371 lone 7 79 - 9 - 2626/2.5=2, 2622/2.5=2...(4) H ARG 103 - QB GLN 371 lone 7 85 - 8 - 225/3.4=2, 2626/2.5=1...(4) H ILE 100 - QB GLN 71 lone 7 79 - 8 - 2626/2.5=2, 2622/2.5=2...(4) H ARG 103 - QB GLN 71 lone 7 85 - 8 - 225/3.2=2, 2626/2.5=1...(4) H ARG 103 - HB3 GLN 364 lone 4 97 - 4 - H ARG 103 - HB3 GLN 64 lone 4 97 - 4 - HZ2 TRP 72 - QB GLN 71 lone 4 74 - 5 - HZ2 TRP 72 - QB GLN 371 lone 4 74 - 5 - H TRP 72 - QB GLU 67 lone 3 68 - 5 - 4.6/2482=1, 3.6/220=1 HZ2 TRP 72 - QB GLU 67 lone 3 53 - 6 - 138/2.5=1, 139/4.9=1 H TRP 72 - QB GLU 367 lone 3 68 - 5 - H ILE 100 - HB3 GLN 364 lone 3 92 - 3 - H ILE 100 - HB3 GLN 64 lone 3 92 - 3 - HZ2 TRP 72 - QB GLU 367 lone 3 53 - 5 - 138/2.5=1 QE PHE 47 - HB3 GLN 364 lone 3 78 - 3 - QE PHE 47 - HB3 GLN 64 lone 3 78 - 3 - QE PHE 47 - QB GLN 371 lone 3 65 - 4 - QE PHE 47 - QB GLN 71 lone 3 65 - 4 - H ILE 100 - QB GLU 67 lone 1 57 - 2 - H TRP 72 - HB2 GLU 360 lone 1 56 - 2 - H TRP 72 - HB2 GLU 60 lone 1 56 - 2 - H ILE 100 - QB GLU 367 lone 1 57 - 2 - H ARG 103 - QB GLU 67 lone 1 63 - 2 - H ARG 103 - QB GLU 367 lone 1 63 - 2 - QE PHE 47 - QB GLU 67 lone 1 46 - 2 - QE PHE 47 - QB GLU 367 lone 1 46 - 2 - H ILE 100 - HB2 GLU 360 lone 1 47 - 2 - H ILE 100 - HB2 GLU 60 lone 1 47 - 2 - H ARG 103 - HB2 GLU 360 lone 1 52 - 1 - QE PHE 47 - HB2 GLU 360 lone 1 37 - 2 - H ARG 103 - HB2 GLU 60 lone 1 52 - 1 - QE PHE 47 - HB2 GLU 60 lone 1 37 - 2 - HZ2 TRP 72 - HB2 GLU 360 lone 1 43 - 1 - HZ2 TRP 72 - HB2 GLU 60 lone 1 43 - 1 - Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 4 out of 10 assignments used, quality = 0.75: HZ2 TRP 72 + HB2 GLN 364 OK 39 87 - 45 - 189=9, 2354/3.0=8...(12) HZ2 TRP 72 + HB2 GLN 64 OK 38 87 - 44 - 189=9, 2354/3.0=8...(12) H TRP 72 + HB2 GLN 364 OK 19 100 - 19 - 2354/3.0=4, 2338/3.0=4...(7) H TRP 72 + HB2 GLN 64 OK 18 100 - 18 - 2354/3.0=4, 2338/3.0=4...(7) H ARG 103 - HB2 GLN 364 lone 5 97 - 5 - 2354/3.0=1, 2338/3.0=1 H ARG 103 - HB2 GLN 64 lone 5 97 - 5 - 2354/3.0=1, 2338/3.0=1 H ILE 100 - HB2 GLN 364 lone 4 92 - 5 - 2338/3.0=1 H ILE 100 - HB2 GLN 64 lone 4 92 - 4 - QE PHE 47 - HB2 GLN 364 lone 4 78 - 5 - QE PHE 47 - HB2 GLN 64 lone 4 78 - 5 - Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 2 out of 10 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 - 100 - 3.6=100 H GLN 64 + HB2 GLN 364 OK 71 100 - 72 - 909=16, 908/3.0=10...(21) H LEU 62 - HB2 GLN 364 OK 19 95 - 20 - 876/3.0=3, 879/3.0=3...(8) H LEU 62 - HB2 GLN 64 OK 19 95 - 20 - 876/3.0=3, 879/3.0=3...(8) H LEU 93 - HB2 GLN 364 OK 13 100 - 13 - 1175=3, 201/4.1=2...(6) H LEU 93 - HB2 GLN 64 OK 13 100 - 13 - 1175=3, 201/4.3=2...(6) HE1 HIS 51 - HB2 GLN 364 lone 5 71 - 8 - 5.3/2042=2, 5.3/2047=2 HE1 HIS 51 - HB2 GLN 64 lone 5 71 - 8 - 5.3/2042=2, 5.3/2047=2 H LEU 45 - HB2 GLN 64 lone 5 78 - 6 - 3.6/162=1 H LEU 45 - HB2 GLN 364 lone 5 78 - 6 - 3.6/162=1 Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.96: H LEU 65 + HB2 GLN 64 OK 91 100 - 91 - 4.3=84, 2348/1.8=16...(8) H LEU 65 + HB2 GLN 364 OK 61 100 - 61 - 931=13, 2352/3.0=12...(11) HE ARG 44 - HB2 GLN 64 OK 16 100 - 16 - 2340/3.0=3, 2352/3.0=3...(5) HE ARG 44 - HB2 GLN 364 OK 16 100 - 15 - 2340/3.0=3, 2352/3.0=3...(5) 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 65 100 - 66 - 393=10, 909/3.0=9...(24) H LEU 62 - HA GLN 64 OK 21 95 - 23 - 876=4, 879/3.6=3...(10) H LEU 62 - HA GLN 364 OK 21 95 - 22 - 876=4, 201/3.6=3...(8) H LEU 93 - HA GLN 64 OK 12 100 - 12 - 1175/3.0=2, 201/3.6=2...(4) H LEU 93 - HA GLN 364 OK 12 100 - 12 - 1175/3.0=2, 201/3.6=2 HE1 HIS 51 - HA GLN 364 lone 5 71 - 7 - 5.3/2041=2, 5.3/2038=2, 4.2/69=1 HE1 HIS 51 - HA GLN 64 lone 5 71 - 7 - 5.3/2041=2, 5.3/2038=2, 4.2/69=1 H LEU 45 - HA GLN 64 lone 5 78 - 6 - H LEU 45 - HA GLN 364 lone 5 78 - 6 - H GLN 64 - HA TYR 352 lone 3 70 - 5 - H GLN 64 - HA TYR 52 lone 3 70 - 5 - H LEU 62 - HA TYR 352 lone 2 62 - 3 - H LEU 62 - HA TYR 52 lone 2 62 - 3 - H LEU 93 - HA TYR 52 lone 2 71 - 2 - H LEU 93 - HA TYR 352 lone 2 71 - 2 - HE1 HIS 51 - HA TYR 52 lone 1 43 - 3 - HE1 HIS 51 - HA TYR 352 lone 1 43 - 3 - 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 59 100 - 59 - 205=11, 2344/3.0=10...(13) HE ARG 44 - HA GLN 64 OK 16 99 - 16 - 2340/3.6=3, 2352/3.6=3...(6) HE ARG 44 - HA GLN 364 OK 16 99 - 16 - 2344/3.0=3, 2340/4.1=2...(6) H LEU 65 - HA TYR 352 lone 3 70 - 4 - H LEU 65 - HA TYR 52 lone 3 70 - 4 - HE ARG 44 - HA TYR 52 lone 1 69 - 1 - HE ARG 44 - HA TYR 352 lone 1 69 - 1 - Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.60 A): 2 out of 40 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 - 100 - 3.6=100 H GLN 64 + HB3 GLN 364 OK 71 100 - 71 - 909/1.8=13, 910=11...(23) H LEU 62 - HB3 GLN 364 OK 23 95 - 24 - 876/3.0=3, 879/3.0=3...(10) H LEU 62 - HB3 GLN 64 OK 23 95 - 24 - 876/3.0=3, 879/3.0=3...(10) H LEU 62 - HB2 GLU 360 OK 14 49 - 28 - 175/4.0=6, 177/4.4=6...(8) H LEU 62 - HB2 GLU 60 OK 13 49 - 27 - 177/4.4=7, 175/4.0=6...(6) H GLN 64 - QB GLN 71 OK 13 90 - 14 - 910=2, 907/2.5=2...(6) H GLN 64 - QB GLN 371 OK 13 90 - 14 - 907/2.5=2, 910=2...(6) H LEU 93 - HB3 GLN 364 OK 12 100 - 12 - 1175/1.8=3, 201/4.1=2...(5) H LEU 93 - HB3 GLN 64 OK 12 100 - 12 - 1175/1.8=3, 201/4.3=2...(5) H GLN 64 - QB GLU 367 OK 11 67 - 17 - ~2454=2, 910=2, ~2453=2...(6) H GLN 64 - QB GLU 67 OK 11 67 - 17 - ~2454=2, 910=2, ~2453=2...(6) H GLN 64 - HB2 GLU 360 poor 9 56 - 16 - 2247/3.0=2, 910=2, 173/4.4=2 H GLN 64 - HB2 GLU 60 poor 8 56 - 15 - 2247/3.0=2, 910=2, 173/4.4=2 H LEU 62 - QB GLU 67 lone 5 60 - 8 - 3.7/1607=1 H LEU 45 - HB3 GLN 64 lone 5 78 - 6 - HE1 HIS 51 - HB3 GLN 364 lone 5 71 - 7 - 5.3/2043=2, 5.3/2048=2 H LEU 62 - QB GLU 367 lone 5 60 - 8 - 3.7/1607=1 HE1 HIS 51 - HB3 GLN 64 lone 5 71 - 7 - 5.3/2043=2, 5.3/2048=2 H LEU 45 - HB3 GLN 364 lone 5 78 - 6 - H LEU 62 - QB GLN 371 lone 4 82 - 5 - H LEU 62 - QB GLN 71 lone 4 82 - 5 - H LEU 93 - QB GLU 367 lone 3 68 - 5 - 441/3.4=2 H LEU 93 - QB GLU 67 lone 3 68 - 5 - 441/3.3=2 H LEU 93 - HB2 GLU 360 lone 3 56 - 5 - 173/4.4=2 H LEU 93 - HB2 GLU 60 lone 3 56 - 5 - 173/4.4=2 H LEU 93 - QB GLN 371 lone 2 91 - 2 - H LEU 93 - QB GLN 71 lone 2 91 - 2 - H LEU 45 - HB2 GLU 360 lone 1 37 - 3 - H LEU 45 - HB2 GLU 60 lone 1 37 - 3 - H LEU 45 - QB GLU 67 lone 1 46 - 1 - HE1 HIS 51 - QB GLN 71 lone 1 58 - 1 - H LEU 45 - QB GLN 71 lone 1 65 - 1 - HE1 HIS 51 - QB GLN 371 lone 1 58 - 1 - H LEU 45 - QB GLN 371 lone 1 65 - 1 - HE1 HIS 51 - HB2 GLU 60 lone 1 33 - 2 - HE1 HIS 51 - HB2 GLU 360 lone 1 33 - 2 - H LEU 45 - QB GLU 367 lone 1 46 - 1 - HE1 HIS 51 - QB GLU 67 lone 1 41 - 1 - HE1 HIS 51 - QB GLU 367 lone 0 41 - 1 - Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 3.60 A): 4 out of 16 assignments used, quality = 0.90: H LEU 65 + HB3 GLN 64 OK 75 100 - 75 - 4.3=57, 2344/1.8=15...(7) H LEU 65 + HB3 GLN 364 OK 51 100 - 51 - 932=11, 931/1.8=10...(10) HE ARG 44 + HB3 GLN 64 OK 12 100 - 12 - 2344/1.8=3, 2352/3.0=2...(5) HE ARG 44 + HB3 GLN 364 OK 12 100 - 12 - 2344/1.8=3, 2352/3.0=2...(5) H LEU 65 - QB GLU 67 poor 9 67 - 14 - 2478/2.5=4, 932=2...(5) H LEU 65 - QB GLU 367 poor 8 67 - 13 - 2478/2.5=4, 932=2...(4) H LEU 65 - QB GLN 371 lone 8 90 - 9 - 932=2, 939/2.5=2...(4) H LEU 65 - QB GLN 71 lone 8 90 - 9 - 932=2, 939/2.5=2...(4) HE ARG 44 - QB GLU 367 lone 5 68 - 7 - 2478/2.5=3, 653/2.5=2, ~1820=1 HE ARG 44 - QB GLU 67 lone 5 68 - 7 - 2478/2.5=3, 653/2.5=2, ~1820=1 H LEU 65 - HB2 GLU 360 lone 2 56 - 4 - H LEU 65 - HB2 GLU 60 lone 2 56 - 4 - HE ARG 44 - QB GLN 71 lone 1 91 - 1 - HE ARG 44 - QB GLN 371 lone 1 91 - 1 - HE ARG 44 - HB2 GLU 360 lone 0 56 - 1 - HE ARG 44 - HB2 GLU 60 lone 0 56 - 1 - Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 6 out of 18 assignments used, quality = 0.75: HB THR 56 + HG3 GLN 364 OK 28 95 - 29 - 2118/3.5=6, 2329/1.8=5...(10) HB THR 56 + HG3 GLN 64 OK 27 95 - 29 - 2118/3.5=6, 2329/1.8=4...(11) HA LEU 122 + HG3 GLN 364 OK 21 99 - 22 - 3.0/3628=4, 2329/1.8=3...(8) HA LEU 122 + HG3 GLN 64 OK 21 99 - 21 - 3.0/3628=4, 2329/1.8=3...(8) HA ALA 61 + HG3 GLN 364 OK 13 95 - 14 - 3.6/2351=2, 2330/3.0=2...(6) HA ALA 61 + HG3 GLN 64 OK 12 95 - 13 - 3.6/2351=2, 2330/3.0=2...(6) HA ALA 55 - HG3 GLN 364 poor 8 73 - 10 - 185/3.5=2, 184/3.5=2...(5) HA ALA 55 - HG3 GLN 64 poor 8 73 - 10 - 185/3.5=2, 184/3.5=2...(5) HB2 SER 111 - HG3 GLN 364 lone 6 99 - 5 - 2330/3.0=1 HB2 SER 111 - HG3 GLN 64 lone 5 99 - 5 - 2330/3.0=1 HA ARG 108 - HG3 GLN 64 lone 5 96 - 5 - 2330/3.0=1 HA ARG 108 - HG3 GLN 364 lone 5 96 - 5 - 2330/3.0=1 HA GLN 107 - HG3 GLN 64 lone 2 73 - 2 - HA GLN 107 - HG3 GLN 364 lone 2 73 - 2 - HA3 GLY 110 - HG3 GLN 364 lone 1 76 - 1 - HA3 GLY 110 - HG3 GLN 64 lone 1 76 - 1 - HA ARG 123 - HG3 GLN 364 lone 1 76 - 1 - HA ARG 123 - HG3 GLN 64 lone 1 76 - 1 - Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 2 out of 8 assignments used, quality = 0.94: H GLN 64 + HG3 GLN 64 OK 78 100 - 78 - 4.8=43, 909/3.0=14...(15) H GLN 64 + HG3 GLN 364 OK 74 100 - 74 - 908=17, 907/1.8=13...(22) H LEU 62 - HG3 GLN 364 OK 20 99 - 21 - 879/1.8=4, 876/4.1=3...(8) H LEU 62 - HG3 GLN 64 OK 20 99 - 20 - 879/1.8=4, 876/3.6=3...(8) H LEU 93 - HG3 GLN 364 OK 11 99 - 11 - 1175/3.0=3, 2339/1.8=2 H LEU 93 - HG3 GLN 64 OK 11 99 - 11 - 1175/3.0=3, 2339/1.8=2...(4) H LEU 45 - HG3 GLN 64 lone 5 90 - 6 - 683/1.8=1 H LEU 45 - HG3 GLN 364 lone 5 90 - 6 - 683/1.8=1 Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.27 A): 4 out of 4 assignments used, quality = 0.87: H LEU 65 + HG3 GLN 364 OK 61 100 - 61 - 2340/1.8=13, 3.6/1339=12...(10) H LEU 65 + HG3 GLN 64 OK 55 100 - 55 - 2344/3.0=16, 3.6/1339=15...(9) HE ARG 44 + HG3 GLN 64 OK 15 100 - 15 - 2340/1.8=4, 2344/3.0=3...(5) HE ARG 44 + HG3 GLN 364 OK 15 100 - 15 - 2340/1.8=4, 2344/3.0=3...(5) 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 75 100 - 75 - 922=16, 2336/1.8=15...(15) H PHE 50 - HG3 GLN 64 lone 4 85 - 5 - 2336/1.8=1 H PHE 50 - HG3 GLN 364 lone 4 85 - 5 - 2336/1.8=1 HZ PHE 92 - HG3 GLN 364 lone 2 90 - 2 - HZ PHE 92 - HG3 GLN 64 lone 2 90 - 2 - HE22 GLN 107 - HG3 GLN 64 lone 1 73 - 1 - HE22 GLN 107 - HG3 GLN 364 lone 1 73 - 1 - Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 4 out of 10 assignments used, quality = 0.66: HZ2 TRP 72 + HG3 GLN 364 OK 32 73 - 43 - 2.5/201=11, 188=10...(11) HZ2 TRP 72 + HG3 GLN 64 OK 31 73 - 43 - 2.5/201=11, 188=10...(11) H TRP 72 + HG3 GLN 364 OK 16 100 - 16 - 2338/1.8=5, 2342/3.0=4...(5) H TRP 72 + HG3 GLN 64 OK 15 100 - 15 - 2338/1.8=5, 2342/3.0=4...(5) H ARG 103 - HG3 GLN 364 lone 4 90 - 5 - 2338/1.8=1, 2342/3.0=1 H ARG 103 - HG3 GLN 64 lone 4 90 - 5 - 2338/1.8=1, 2342/3.0=1 H ILE 100 - HG3 GLN 364 lone 3 81 - 4 - 2338/1.8=1 H ILE 100 - HG3 GLN 64 lone 3 81 - 4 - 2338/1.8=1 QE PHE 47 - HG3 GLN 364 lone 3 63 - 5 - 2338/1.8=1 QE PHE 47 - HG3 GLN 64 lone 3 63 - 4 - 2338/1.8=1 Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 5 out of 24 assignments used, quality = 0.95: HA ARG 66 + HB3 LEU 365 OK 56 99 - 56 - 3.0/943=9, 2445/4.4=8...(17) HA ARG 66 + HB3 LEU 65 OK 52 99 - 53 - 3.0/943=15, 3.6/954=7...(15) HA LEU 62 + HB3 LEU 365 OK 41 97 - 42 - 2293/4.0=6, 4.0/2367=4...(17) HA LEU 62 + HB3 LEU 65 OK 40 97 - 42 - 2293/3.9=6, 4.0/2367=4...(16) HD3 PRO 112 + HB3 LEU 65 OK 38 93 - 41 - 2.3/3787=8, 2.3/3779=5...(15) HD3 PRO 112 - HB3 LEU 365 OK 38 93 - 41 - 2.3/3787=8, 2.3/3779=5...(16) HA LYS 80 - HB3 LEU 365 OK 25 100 - 25 - ~8290=8, 2861/3.0=4...(9) HA LYS 80 - HB3 LEU 65 OK 24 100 - 24 - ~8290=8, 2861/3.1=4...(9) HA GLU 113 - HB3 LEU 65 OK 17 99 - 17 - 3825/4.2=3, 8158/3.9=2...(7) HA GLU 113 - HB3 LEU 365 OK 17 99 - 17 - 3825/4.4=3, 8158/4.0=2...(6) HA3 GLY 94 - HB3 LEU 65 OK 14 100 - 14 - 2.9/1178=3, ~1176=2...(6) HA3 GLY 94 - HB3 LEU 365 OK 14 100 - 14 - 2.9/1178=2, ~1176=2...(6) HA VAL 104 - HB3 LEU 365 lone 9 100 - 9 - HA VAL 104 - HB3 LEU 65 lone 9 100 - 8 - HA LEU 45 - HB3 LEU 365 poor 7 60 - 12 - 3.0/2390=1, ~690=1 HA LEU 45 - HB3 LEU 65 poor 7 60 - 12 - 3.0/2390=1, ~690=1 HD3 PRO 58 - HB3 LEU 365 lone 7 76 - 9 - HD3 PRO 58 - HB3 LEU 65 lone 7 76 - 9 - HA LEU 84 - HB3 LEU 65 poor 6 60 - 11 - 2.5/2999=3, 4.0/179=2 HA LEU 84 - HB3 LEU 365 poor 6 60 - 11 - 2.5/2999=3, 4.0/179=2 HD2 PRO 97 - HB3 LEU 365 lone 4 68 - 5 - HD2 PRO 97 - HB3 LEU 65 lone 4 68 - 5 - HA2 GLY 110 - HB3 LEU 365 lone 1 65 - 2 - HA2 GLY 110 - HB3 LEU 65 lone 1 65 - 2 - Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 6 out of 20 assignments used, quality = 0.93: HA ARG 66 + HB2 LEU 365 OK 44 89 - 50 - 2445/4.4=7, ~943=6...(17) HA LEU 62 + HB2 LEU 365 OK 40 100 - 41 - 2293/4.0=6, 4.0/2366=4...(17) HA LEU 62 + HB2 LEU 65 OK 40 100 - 40 - 2293/3.9=6, 4.0/2366=4...(16) HA ARG 66 + HB2 LEU 65 OK 40 89 - 45 - ~943=10, ~947=6...(14) HD3 PRO 112 + HB2 LEU 365 OK 25 76 - 33 - ~3787=6, ~3779=3...(14) HD3 PRO 112 + HB2 LEU 65 OK 25 76 - 33 - ~3787=6, ~3779=4...(14) HA LYS 80 - HB2 LEU 365 OK 23 99 - 23 - ~8290=8, 2861/3.0=4...(9) HA LYS 80 - HB2 LEU 65 OK 22 99 - 22 - ~8290=7, 2861/3.1=4...(9) HA3 GLY 94 - HB2 LEU 65 OK 16 100 - 16 - 2.9/1176=3, 4.9/8171=3...(7) HA3 GLY 94 - HB2 LEU 365 OK 15 100 - 15 - 2.9/1176=2, 4.9/8171=2...(6) HA GLU 113 - HB2 LEU 65 OK 14 92 - 15 - 3825/4.2=3, 8158/3.9=2...(6) HA GLU 113 - HB2 LEU 365 OK 14 92 - 15 - 3825/4.4=3, 8158/4.0=2...(6) HA2 GLY 94 - HB2 LEU 65 poor 9 68 - 13 - 2.9/1176=3, 4.9/8171=3...(4) HA LEU 45 - HB2 LEU 365 poor 9 83 - 10 - 3.0/2389=1, ~690=1 HA LEU 45 - HB2 LEU 65 poor 9 83 - 10 - 3.0/2389=1, ~690=1 HA2 GLY 94 - HB2 LEU 365 poor 8 68 - 12 - 2.9/1176=2, 4.9/8171=2...(4) HA VAL 104 - HB2 LEU 365 lone 8 93 - 8 - HA VAL 104 - HB2 LEU 65 lone 7 93 - 8 - HA LEU 84 - HB2 LEU 365 lone 6 83 - 7 - ~2999=2, 4.0/173=1 HA LEU 84 - HB2 LEU 65 lone 6 83 - 7 - ~2999=2, 4.0/173=1 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 85 100 - 86 - 180/2.1=10, 179=9...(40) HB3 LEU 89 - QD1 LEU 365 OK 32 87 - 37 - 3169=3, 3.0/8287=3...(16) HB3 LEU 89 - QD1 LEU 65 OK 31 87 - 36 - 3169=3, 3.0/8287=3...(15) HB3 LEU 93 - QD1 LEU 365 OK 17 87 - 20 - 4.0/2399=3, 1.8/2358=2...(8) HB3 LEU 93 - QD1 LEU 65 OK 17 87 - 20 - 4.0/2399=3, 1.8/2358=2...(7) HB3 LEU 86 - QD1 LEU 365 OK 16 95 - 16 - 3.1/3049=2, 2376/2.1=1...(4) HB3 LEU 86 - QD1 LEU 65 OK 15 95 - 16 - 3.1/3049=2, 2376/2.1=1, ~8293=1 ?HB3 LEU 73 - QD1 LEU 65 lone 3 83 - 3 - ?HB3 LEU 73 - QD1 LEU 365 lone 3 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 85 100 - 85 - 1.8/2357=10, 173=10...(38) HB2 LEU 93 - QD1 LEU 365 OK 19 92 - 21 - 4.0/2399=3, 1.8/2357=2...(9) HB2 LEU 93 - QD1 LEU 65 OK 19 92 - 21 - 4.0/2399=3, 1.8/2357=2...(9) HG LEU 122 - QD1 LEU 365 OK 11 97 - 11 - 2.1/3049=2, ~8293=1, 3.0/8283=1 HG LEU 122 - QD1 LEU 65 OK 11 97 - 11 - 2.1/3049=2, ~8293=1, 3.0/8283=1 HB3 GLN 101 - QD1 LEU 365 OK 10 100 - 10 - 4.4/8291=5, 4.0/1132=2 HB3 GLN 101 - QD1 LEU 65 OK 10 100 - 10 - 4.4/8291=5, 4.0/1132=2 HG LEU 118 - QD1 LEU 365 lone 9 97 - 10 - 2.1/8282=1, 2.1/8282=1, ~2365=1 HG LEU 118 - QD1 LEU 65 lone 9 97 - 9 - 2.1/8282=1, 2.1/8282=1 HB3 GLU 81 - QD1 LEU 365 lone 9 99 - 9 - 3.0/3028=2, 3.7/1046=2 HB3 GLU 81 - QD1 LEU 65 lone 9 99 - 9 - 3.0/3028=2, 3.7/1046=2 HB3 GLU 113 - QD1 LEU 65 lone 6 65 - 10 - 4.2/1279=2, 4.0/1273=2 HB3 GLU 113 - QD1 LEU 365 lone 6 65 - 9 - 4.2/1279=2, 4.0/1273=2 HB VAL 104 - QD1 LEU 365 lone 4 83 - 5 - HB VAL 104 - QD1 LEU 65 lone 4 83 - 5 - HB2 ARG 74 - QD1 LEU 365 lone 4 73 - 5 - 4.8/2683=1, 4.0/1003=1 HB2 ARG 74 - QD1 LEU 65 lone 4 73 - 5 - 4.8/2683=1, 4.0/1003=1 QB ARG 46 - QD1 LEU 65 lone 4 81 - 5 - QB ARG 46 - QD1 LEU 365 lone 4 81 - 5 - QB ARG 123 - QD1 LEU 365 lone 2 63 - 2 - QB ARG 123 - QD1 LEU 65 lone 2 63 - 2 - HB3 ARG 103 - QD1 LEU 365 lone 2 60 - 3 - HB3 ARG 103 - QD1 LEU 65 lone 2 60 - 3 - 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 = 0.95: HB2 PHE 50 + QD2 LEU 365 OK 57 100 - 58 - 2.4/281=12, 2014=10...(15) HB2 PHE 50 + QD2 LEU 65 OK 57 100 - 57 - 2.4/281=12, 2014=10...(15) HB2 PHE 47 + QD2 LEU 365 OK 47 89 - 53 - 2.4/2404=17, ~2398=9...(12) HB2 PHE 47 + QD2 LEU 65 OK 47 89 - 53 - 2.4/2404=17, ~2398=9...(12) HA LEU 73 - QD2 LEU 365 OK 17 81 - 21 - 4.1/2374=4, 2649/2.1=2...(8) HA LEU 73 - QD2 LEU 65 OK 17 81 - 21 - 4.1/2374=4, 2649/2.1=2...(8) HD3 PRO 97 - QD2 LEU 65 poor 10 83 - 12 - 4.8/8299=9 HD3 PRO 97 - QD2 LEU 365 poor 10 83 - 12 - 4.8/8299=9 HD2 ARG 70 - QD2 LEU 365 lone 5 63 - 8 - ~2567=1, 2570/2.1=1 HD2 ARG 70 - QD2 LEU 65 lone 5 63 - 7 - ~2567=1, 2570/2.1=1 HD2 ARG 108 - QD2 LEU 365 lone 3 92 - 4 - HD2 ARG 108 - QD2 LEU 65 lone 3 92 - 4 - QD ARG 46 - QD2 LEU 365 lone 3 100 - 3 - QD ARG 46 - QD2 LEU 65 lone 3 100 - 3 - QD ARG 103 - QD2 LEU 365 lone 2 96 - 3 - QD ARG 103 - QD2 LEU 65 lone 2 96 - 3 - Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 5 out of 12 assignments used, quality = 0.94: HB3 PHE 92 + QD2 LEU 365 OK 50 76 - 66 - 2.5/2402=12, 3.0/3229=12...(17) HB3 PHE 92 + QD2 LEU 65 OK 49 76 - 65 - 2.5/2402=12, 3.0/3229=11...(17) HB2 PHE 92 + QD2 LEU 365 OK 40 63 - 63 - 2.5/2402=12, 3.0/3229=12...(16) HB2 PHE 92 + QD2 LEU 65 OK 39 63 - 63 - 2.5/2402=12, 3.0/3229=11...(16) HD2 ARG 66 + QD2 LEU 365 OK 33 92 - 36 - 940/5.0=7, 2.5/8295=5...(10) HD2 ARG 66 - QD2 LEU 65 OK 30 92 - 32 - 940/5.0=6, 2.5/8295=5...(10) HB2 CYS 49 - QD2 LEU 365 lone 9 99 - 10 - 4.4/779=6 HB2 CYS 49 - QD2 LEU 65 lone 9 99 - 9 - 4.4/779=6 HE2 LYS 80 - QD2 LEU 365 lone 7 99 - 7 - ~2853=2, 940/5.0=1 HE2 LYS 80 - QD2 LEU 65 lone 7 99 - 7 - ~2853=2, 940/5.0=1 HD2 ARG 78 - QD2 LEU 365 lone 2 97 - 2 - HD2 ARG 78 - QD2 LEU 65 lone 2 97 - 2 - Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 4 out of 8 assignments used, quality = 0.94: QD2 LEU 62 + QD1 LEU 365 OK 56 99 - 57 - 2261=9, 2374/2.1=7...(18) QD2 LEU 62 + QD1 LEU 65 OK 56 99 - 56 - 2261=9, 2374/2.1=6...(17) QD1 LEU 73 + QD1 LEU 365 OK 44 95 - 46 - 2374/2.1=6, 1918=4...(12) QD1 LEU 73 + QD1 LEU 65 OK 43 95 - 46 - 2374/2.1=6, 1918=4...(12) HB3 ARG 44 - QD1 LEU 365 OK 28 100 - 28 - 2374/2.1=5, 2366/3.0=2...(12) HB3 ARG 44 - QD1 LEU 65 OK 28 100 - 28 - 2374/2.1=5, 2375/2.1=2...(12) ?HB3 LEU 73 - QD1 LEU 365 lone 0 41 - 1 - ?HB3 LEU 73 - QD1 LEU 65 lone 0 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 67 99 - 68 - 2.1/2373=8, 2363=8...(29) QD2 LEU 68 - QD1 LEU 365 OK 18 90 - 20 - 2505/3.0=6, 2535/4.4=2...(6) ?HB3 LEU 73 - QD1 LEU 365 OK 18 100 - 18 - 1933=4, 2372/2.1=2...(6) QD2 LEU 68 - QD1 LEU 65 OK 18 90 - 20 - 2505/3.1=5, 2372/2.1=2...(6) QD2 LEU 87 - QD1 LEU 365 OK 18 90 - 20 - 3109=2, 2372/2.1=2, 2.1/3126=1 ?HB3 LEU 73 - QD1 LEU 65 OK 18 100 - 17 - 1933=4, 2372/2.1=2...(5) QD2 LEU 87 - QD1 LEU 65 OK 17 90 - 19 - 3109=2, 2372/2.1=2, 2.1/3126=1 QG2 VAL 119 - QD1 LEU 365 OK 10 100 - 10 - 1759/3.9=1, 3955/3.0=1 QG2 VAL 119 - QD1 LEU 65 lone 10 100 - 10 - 1759/4.0=1, 3955/3.1=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=10...(28) QD2 LEU 89 - HG LEU 65 OK 22 89 - 25 - 2373/2.1=2, 3.1/2376=2...(13) QD2 LEU 89 - HG LEU 365 OK 22 89 - 25 - 2373/2.1=2, 3.1/2376=2...(14) QD1 LEU 87 - HG LEU 65 OK 21 92 - 23 - 2373/2.1=2, 179/3.0=1...(7) QD1 LEU 87 - HG LEU 365 OK 21 92 - 23 - 2373/2.1=2, 179/2.9=1...(7) QD1 LEU 84 - HG LEU 65 OK 19 92 - 21 - 3027/4.8=3, 2373/2.1=2...(7) QD1 LEU 84 - HG LEU 365 OK 17 92 - 18 - 2373/2.1=2, 8323/4.8=2...(5) ?HB3 LEU 73 - HG LEU 65 OK 11 96 - 12 - 2373/2.1=2, 946/4.8=1...(5) ?HB3 LEU 73 - HG LEU 365 poor 10 96 - 10 - 2373/2.1=2, 179/2.9=1...(4) QD2 LEU 45 - HG LEU 65 lone 4 71 - 5 - QD2 LEU 45 - HG LEU 365 lone 4 71 - 5 - Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 3.97 A): 10 out of 18 assignments used, quality = 0.88: QG1 VAL 88 + HB3 LEU 65 OK 27 96 - 29 - 2767/4.2=9, 8282/3.1=4...(7) QG1 VAL 88 + HB3 LEU 365 OK 27 96 - 28 - 2767/4.4=8, 8282/3.0=4...(7) QD1 LEU 93 + HB3 LEU 65 OK 22 90 - 25 - 2365/1.8=5, 4.8/2390=2...(10) QD1 LEU 93 + HB3 LEU 365 OK 22 90 - 25 - 2365/1.8=5, 4.8/2390=2...(10) QG2 ILE 100 + HB3 LEU 365 OK 20 85 - 23 - ~2724=4, 8282/3.0=3...(9) QG2 ILE 100 + HB3 LEU 65 OK 19 85 - 23 - ~2724=4, 8282/3.1=3...(9) QD1 LEU 118 + HB3 LEU 365 OK 14 95 - 15 - 2365/1.8=3, ~2365=2...(5) QD1 LEU 118 + HB3 LEU 65 OK 14 95 - 15 - 2365/1.8=3, ~2365=2...(5) QD2 LEU 118 + HB3 LEU 365 OK 14 100 - 14 - 2365/1.8=3, ~2365=2...(4) QD2 LEU 118 + HB3 LEU 65 OK 13 100 - 13 - 2365/1.8=2, ~2365=2...(4) QD2 LEU 86 - HB3 LEU 365 poor 8 60 - 13 - 3049/3.0=2, 2.1/3053=2...(4) QD2 LEU 86 - HB3 LEU 65 poor 8 60 - 13 - 3049/3.1=2, 2.1/3053=2...(4) QG1 VAL 77 - HB3 LEU 365 lone 6 90 - 7 - 2767/4.4=1 QG1 VAL 77 - HB3 LEU 65 lone 6 90 - 7 - 2767/4.2=1 HB3 LEU 96 - HB3 LEU 65 lone 6 100 - 6 - 8282/3.1=1, 945/4.2=1 HB3 LEU 96 - HB3 LEU 365 lone 6 100 - 6 - 8282/3.0=1, 945/4.4=1 ?HB3 LEU 73 - HB3 LEU 365 lone 4 100 - 4 - ?HB3 LEU 73 - HB3 LEU 65 lone 4 100 - 4 - Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 10 out of 16 assignments used, quality = 0.87: QD1 LEU 93 + HB2 LEU 65 OK 27 97 - 28 - 4.8/764=5, 2364/1.8=3...(11) QD1 LEU 93 + HB2 LEU 365 OK 27 97 - 28 - 4.8/764=5, 2364/1.8=3...(11) QG1 VAL 88 + HB2 LEU 65 OK 19 87 - 22 - 2767/4.2=8, 2364/1.8=4...(5) QG1 VAL 88 + HB2 LEU 365 OK 19 87 - 22 - 2767/4.4=7, 2364/1.8=4...(5) QD1 LEU 118 + HB2 LEU 365 OK 17 99 - 17 - 2364/1.8=2, ~2364=1...(6) QD1 LEU 118 + HB2 LEU 65 OK 16 99 - 16 - 2364/1.8=2, ~2364=1...(6) QG2 ILE 100 + HB2 LEU 365 OK 16 71 - 23 - ~2724=4, 8282/3.0=3...(9) QG2 ILE 100 + HB2 LEU 65 OK 16 71 - 22 - ~2724=4, 8282/3.1=3...(9) QD2 LEU 118 + HB2 LEU 365 OK 15 97 - 15 - 2364/1.8=2, ~2364=1...(5) QD2 LEU 118 + HB2 LEU 65 OK 14 97 - 15 - 2364/1.8=2, ~2364=1...(5) HB3 LEU 96 - HB2 LEU 365 lone 6 100 - 6 - 8282/3.0=1, 945/4.4=1 HB3 LEU 96 - HB2 LEU 65 lone 6 100 - 6 - 945/4.2=1, 8282/3.1=1 QG1 VAL 77 - HB2 LEU 365 lone 5 78 - 6 - QG1 VAL 77 - HB2 LEU 65 lone 5 78 - 6 - ?HB3 LEU 73 - HB2 LEU 365 lone 3 100 - 3 - ?HB3 LEU 73 - HB2 LEU 65 lone 3 100 - 3 - Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 4 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + HB2 LEU 365 OK 58 100 - 58 - 2315/4.0=12, 2261/3.0=9...(14) QD2 LEU 62 + HB2 LEU 65 OK 57 100 - 58 - 2315/3.9=12, 2261/3.1=9...(13) QD1 LEU 73 + HB2 LEU 365 OK 55 100 - 55 - 2375/2.9=8, 8281/3.0=7...(17) QD1 LEU 73 + HB2 LEU 65 OK 54 100 - 54 - 2375/3.0=8, 2367/1.8=7...(17) HB3 ARG 44 - HB2 LEU 365 OK 42 96 - 43 - 2374/3.0=6, 3.0/174=5...(14) HB3 ARG 44 - HB2 LEU 65 OK 41 96 - 43 - 2374/3.1=6, 3.0/174=5...(14) ?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 = 0.97: QD2 LEU 62 + HB3 LEU 365 OK 60 98 - 61 - 2315/4.0=12, 2261/3.0=9...(17) QD2 LEU 62 + HB3 LEU 65 OK 60 98 - 61 - 2315/3.9=12, 2261/3.1=9...(16) QD1 LEU 73 + HB3 LEU 365 OK 58 100 - 58 - 2375/2.9=8, 8281/3.0=7...(16) QD1 LEU 73 + HB3 LEU 65 OK 58 100 - 58 - 2375/3.0=8, 8281/3.1=7...(16) HB3 ARG 44 - HB3 LEU 365 OK 38 87 - 44 - 2374/3.0=6, 3.0/180=5...(14) HB3 ARG 44 - HB3 LEU 65 OK 38 87 - 44 - 2374/3.1=5, 3.0/180=5...(14) ?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 53 97 - 55 - 2431=9, 2.5/2427=7...(17) HA ARG 66 + QD1 LEU 65 OK 52 97 - 54 - 2431=8, 3.0/946=8...(16) HA LEU 62 + QD1 LEU 365 OK 43 99 - 44 - 4.0/2361=5, 2293/4.4=5...(17) HA LEU 62 + QD1 LEU 65 OK 42 99 - 43 - 4.0/2361=5, 2.9/887=5...(17) HA LYS 80 + QD1 LEU 365 OK 36 100 - 36 - 2.9/8290=13, 2861=5...(10) HA LYS 80 - QD1 LEU 65 OK 35 100 - 35 - 2.9/8290=13, 2861=5...(10) HD3 PRO 112 - QD1 LEU 65 OK 34 89 - 39 - 2.3/3776=6, 3.6/3744=4...(14) HD3 PRO 112 - QD1 LEU 365 OK 34 89 - 38 - 2.3/3776=5, 3.6/3744=4...(14) HA GLU 113 - QD1 LEU 65 OK 22 98 - 22 - 3.6/1279=3, 3.0/1273=2...(6) HA GLU 113 - QD1 LEU 365 OK 22 98 - 22 - 3.6/1279=3, 3.0/1273=2...(6) HA3 GLY 94 - QD1 LEU 65 OK 15 100 - 15 - 4.9/1712=5, 2369/2.1=1...(4) HA3 GLY 94 - QD1 LEU 365 OK 14 100 - 14 - 4.9/1712=4, 2369/2.1=1 HA VAL 104 - QD1 LEU 365 lone 9 99 - 9 - ~8293=1 HA VAL 104 - QD1 LEU 65 lone 9 99 - 9 - ~8293=1 HA LEU 45 - QD1 LEU 365 poor 9 68 - 13 - 3.0/690=2, 3.6/671=1 HA LEU 45 - QD1 LEU 65 poor 9 68 - 13 - 3.0/690=2, 3.6/671=1 HA LEU 84 - QD1 LEU 365 poor 8 68 - 11 - ~2999=1, 2.5/322=1 HA LEU 84 - QD1 LEU 65 poor 8 68 - 11 - ~2999=1, 2.5/322=1 HD3 PRO 58 - QD1 LEU 365 lone 6 68 - 9 - HD3 PRO 58 - QD1 LEU 65 lone 6 68 - 9 - HD2 PRO 97 - QD1 LEU 65 lone 6 60 - 10 - 4.8/2395=3 HD2 PRO 97 - QD1 LEU 365 lone 6 60 - 10 - 4.8/2395=3 HA2 GLY 110 - QD1 LEU 365 lone 1 57 - 2 - HA2 GLY 110 - QD1 LEU 65 lone 1 57 - 2 - Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.11 A): 5 out of 22 assignments used, quality = 0.95: HA ARG 66 + QD2 LEU 365 OK 52 99 - 53 - 3.0/947=9, 2431/2.1=7...(16) HA ARG 66 + QD2 LEU 65 OK 51 99 - 51 - 3.0/947=11, 2431/2.1=7...(16) HA LEU 62 + QD2 LEU 365 OK 41 95 - 44 - 3.0/8294=8, 4.0/2374=5...(16) HA LEU 62 + QD2 LEU 65 OK 40 95 - 43 - 3.0/8294=8, 4.0/2374=5...(16) HD3 PRO 112 + QD2 LEU 365 OK 33 96 - 35 - ~3787=4, ~3776=4...(14) HD3 PRO 112 - QD2 LEU 65 OK 33 96 - 34 - ~3787=4, ~3776=4...(14) HA LYS 80 - QD2 LEU 365 OK 26 100 - 26 - ~8290=9, 2861/2.1=5...(9) HA LYS 80 - QD2 LEU 65 OK 25 100 - 25 - ~8290=9, 2861/2.1=4...(8) HA3 GLY 94 - QD2 LEU 65 OK 16 99 - 16 - 4.9/1711=6, ~1176=1...(5) HA3 GLY 94 - QD2 LEU 365 OK 15 99 - 15 - 4.9/1711=6, 2368/2.1=1...(4) HA GLU 113 - QD2 LEU 365 OK 15 100 - 15 - 3825/5.0=2, ~1273=2...(5) HA GLU 113 - QD2 LEU 65 OK 15 100 - 15 - 3825/5.0=2, ~1273=2...(5) HD2 PRO 97 - QD2 LEU 65 OK 11 73 - 15 - 4.8/8299=10, 1.8/2359=1 HD2 PRO 97 - QD2 LEU 365 OK 11 73 - 15 - 4.8/8299=10, 1.8/2359=1 HA VAL 104 - QD2 LEU 365 lone 9 100 - 9 - 2.3/8293=2 HA VAL 104 - QD2 LEU 65 lone 9 100 - 9 - 2.3/8293=2 HD3 PRO 58 - QD2 LEU 365 lone 7 81 - 9 - 2156/2.1=1 HD3 PRO 58 - QD2 LEU 65 lone 7 81 - 9 - HD2 PRO 126 - QD2 LEU 365 lone 1 63 - 2 - HD2 PRO 126 - QD2 LEU 65 lone 1 63 - 2 - HA2 GLY 110 - QD2 LEU 365 lone 1 71 - 1 - HA2 GLY 110 - QD2 LEU 65 lone 1 71 - 1 - Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 4 out of 10 assignments used, quality = 0.92: HB3 PHE 50 + QD2 LEU 365 OK 57 100 - 58 - 2.4/281=12, 2011=10...(15) HB3 PHE 50 + QD2 LEU 65 OK 57 100 - 57 - 2.4/281=12, 2011=10...(15) HD3 ARG 44 + QD2 LEU 365 OK 34 100 - 34 - 2.9/2408=4, 3.6/2374=4...(14) HD3 ARG 44 + QD2 LEU 65 OK 34 100 - 34 - 2.9/2408=4, 3.6/2374=3...(14) HG2 MET 83 - QD2 LEU 365 OK 18 87 - 21 - 3.9/8297=10, 2961/2.1=2...(7) HG2 MET 83 - QD2 LEU 65 OK 18 87 - 21 - 3.9/8297=10, 2961/2.1=2...(7) HB2 CYS 69 - QD2 LEU 365 OK 12 96 - 13 - 2563/2.1=3, ~2560=2...(8) HB2 CYS 69 - QD2 LEU 65 OK 12 96 - 13 - 2563/2.1=2, ~2560=2...(8) 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 65 78 - 84 - 3.0/168=10, 180=10...(43) HB3 LEU 89 + QD2 LEU 365 OK 30 99 - 30 - 3169/2.1=3, 3.0/793=3...(15) HB3 LEU 89 - QD2 LEU 65 OK 29 99 - 29 - 3169/2.1=3, 3.0/793=2...(13) HB3 LEU 62 - QD2 LEU 365 OK 26 95 - 28 - 3.1/2374=5, ~2361=3...(12) HB3 LEU 62 - QD2 LEU 65 OK 26 95 - 28 - 3.1/2374=4, ~2261=3...(12) HB3 LEU 86 - QD2 LEU 365 OK 12 97 - 13 - 3.1/8293=2 HB3 LEU 86 - QD2 LEU 65 OK 12 97 - 13 - 3.1/8293=2, 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 71 96 - 75 - 2.1/2373=9, 786=9...(29) QD2 LEU 68 - QD2 LEU 365 OK 18 81 - 22 - 2505/3.0=6, 2362/2.1=2...(7) QD2 LEU 68 - QD2 LEU 65 OK 17 81 - 22 - 2505/3.1=6, 2362/2.1=2...(7) QD2 LEU 87 - QD2 LEU 365 OK 17 97 - 17 - 2362/2.1=2, 2.1/2373=2...(4) QD2 LEU 87 - QD2 LEU 65 OK 16 97 - 17 - 2362/2.1=2, 2.1/2373=2...(4) ?HB3 LEU 73 - QD2 LEU 365 OK 13 100 - 13 - 1933/2.1=4, 935/4.4=2...(5) ?HB3 LEU 73 - QD2 LEU 65 OK 13 100 - 13 - 1933/2.1=4, 935/4.8=1...(5) QG2 VAL 119 - QD2 LEU 365 lone 10 99 - 10 - 1759/3.9=2, 3955/3.0=1 QG2 VAL 119 - QD2 LEU 65 lone 9 99 - 9 - 1759/4.0=2, 3955/3.1=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 59 100 - 59 - 2362/2.1=5, 2.1/2372=5...(30) QD2 LEU 89 - QD2 LEU 365 OK 15 96 - 16 - 3.1/2371=2, 2363/2.1=1...(5) QD2 LEU 89 - QD2 LEU 65 OK 15 96 - 15 - 3.1/2371=1, 2363/2.1=1...(4) QD1 LEU 84 - QD2 LEU 365 OK 13 97 - 13 - 3027/5.0=1 QD1 LEU 84 - QD2 LEU 65 OK 13 97 - 13 - 3027/5.0=1, 2363/2.1=1 QD1 LEU 87 - QD2 LEU 365 OK 13 97 - 13 - 2.1/2372=1, 2363/2.1=1 QD1 LEU 87 - QD2 LEU 65 OK 13 97 - 13 - 2.1/2372=1, 2363/2.1=1 ?HB3 LEU 73 - QD2 LEU 65 lone 10 96 - 10 - 2363/2.1=1 ?HB3 LEU 73 - QD2 LEU 365 lone 9 96 - 10 - QD2 LEU 45 - QD2 LEU 365 lone 3 83 - 3 - QD2 LEU 45 - QD2 LEU 65 lone 3 83 - 3 - 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=8, 3.1/8294=6...(14) QD2 LEU 62 + QD2 LEU 65 OK 46 100 - 46 - 2261/2.1=8, 3.1/8294=6...(14) QD1 LEU 73 + QD2 LEU 365 OK 41 99 - 41 - 2361/2.1=6, 2375/2.1=5...(16) QD1 LEU 73 + QD2 LEU 65 OK 41 99 - 41 - 2361/2.1=6, 2375/2.1=5...(16) HB3 ARG 44 + QD2 LEU 365 OK 34 99 - 35 - 2361/2.1=4, 3.6/2370=3...(13) HB3 ARG 44 + QD2 LEU 65 OK 34 99 - 34 - 2361/2.1=4, 3.6/2370=3...(13) ?HB3 LEU 73 - QD2 LEU 365 lone 0 40 - 1 - ?HB3 LEU 73 - QD2 LEU 65 lone 0 40 - 1 - Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.50 A): 4 out of 8 assignments used, quality = 0.95: QD1 LEU 73 + HG LEU 65 OK 57 100 - 57 - 8281/2.1=7, 2374/2.1=7...(18) QD1 LEU 73 + HG LEU 365 OK 56 100 - 55 - 8281/2.1=7, 2374/2.1=7...(17) QD2 LEU 62 + HG LEU 65 OK 51 98 - 52 - 2261/2.1=10, 2374/2.1=8...(13) QD2 LEU 62 + HG LEU 365 OK 48 98 - 50 - 2261/2.1=9, 2315/4.8=8...(12) HB3 ARG 44 - HG LEU 65 OK 32 87 - 37 - 2374/2.1=6, 3.0/786=5...(13) HB3 ARG 44 - HG LEU 365 OK 31 87 - 36 - 2374/2.1=6, 3.0/786=5...(12) ?HB3 LEU 73 - HG LEU 65 lone 0 39 - 1 - ?HB3 LEU 73 - HG LEU 365 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=15, 178=12...(40) HB3 LEU 89 + HG LEU 65 OK 46 97 - 48 - 2357/2.1=4, 4.3/1148=4...(26) HB3 LEU 89 + HG LEU 365 OK 46 97 - 48 - 2357/2.1=5, 4.3/1148=4...(25) HB3 LEU 86 - HG LEU 65 OK 23 99 - 23 - 2357/2.1=2, ~8293=2...(8) HB3 LEU 86 - HG LEU 365 OK 22 99 - 22 - 2357/2.1=2, ~8293=2...(8) HB3 LEU 93 - HG LEU 65 OK 20 71 - 28 - 4.0/2392=3, 171/3.0=3...(15) HB3 LEU 93 - HG LEU 365 OK 19 71 - 27 - 4.0/2392=3, 171/2.9=3...(15) ?HB3 LEU 73 - HG LEU 65 lone 3 83 - 4 - ?HB3 LEU 73 - HG LEU 365 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 96 100 - 96 - 174/2.1=15, 3.1/786=12...(38) HB2 LEU 93 - HG LEU 65 OK 24 81 - 29 - 4.0/2392=4, 176/3.0=3...(16) HB2 LEU 93 - HG LEU 365 OK 23 81 - 29 - 4.0/2392=3, 176/2.9=3...(16) HG LEU 122 - HG LEU 365 OK 13 89 - 15 - ~8293=2, ~3049=2...(5) HG LEU 122 - HG LEU 65 OK 13 89 - 14 - ~8293=2, ~3049=1...(5) HG LEU 118 - HG LEU 365 OK 12 89 - 13 - ~2365=2, ~2364=1...(5) HG LEU 118 - HG LEU 65 OK 12 89 - 13 - ~2365=2, ~2364=1...(6) HB3 GLU 81 - HG LEU 365 lone 8 96 - 9 - ~3028=3, ~3029=2, 2358/2.1=1 HB3 GLU 81 - HG LEU 65 lone 8 96 - 8 - ~3028=2, ~3029=2, 2358/2.1=1 QB ARG 70 - HG LEU 365 poor 7 65 - 11 - ~990=1, ~2572=1, ~2570=1...(7) QB ARG 70 - HG LEU 65 poor 7 65 - 11 - ~2572=1, ~990=1, ~2570=1...(7) HB VAL 104 - HG LEU 365 lone 7 93 - 7 - ~8293=2 HB VAL 104 - HG LEU 65 lone 7 93 - 7 - ~8293=2 HB3 GLN 101 - HG LEU 365 lone 5 100 - 5 - 2358/2.1=1 HB3 GLN 101 - HG LEU 65 lone 5 100 - 5 - 2358/2.1=1 QB ARG 46 - HG LEU 65 lone 4 65 - 7 - 3.4/668=1, ~671=1 QB ARG 46 - HG LEU 365 lone 4 65 - 7 - 3.4/668=1, ~671=1 QB ARG 123 - HG LEU 365 lone 3 78 - 3 - QB ARG 123 - HG LEU 65 lone 3 78 - 3 - HB3 GLU 125 - HG LEU 65 lone 2 90 - 2 - HB3 GLU 125 - HG LEU 365 lone 2 90 - 2 - HB2 GLU 53 - HG LEU 65 lone 2 78 - 2 - HB2 GLU 53 - HG LEU 365 lone 2 78 - 2 - Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.78 A): 2 out of 4 assignments used, quality = 0.49: QD1 LEU 68 + HA LEU 365 OK 29 97 - 30 - 2485=12, ~2505=5...(9) QD1 LEU 68 + HA LEU 65 OK 28 97 - 29 - 2485=12, ~2505=4...(9) ?HB3 LEU 73 - HA LEU 365 lone 1 100 - 1 - ?HB3 LEU 73 - HA LEU 65 lone 1 100 - 1 - Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 2 out of 12 assignments used, quality = 0.63: HA PHE 47 + QD2 LEU 365 OK 39 100 - 39 - 3.7/2404=16, 5.6/319=8...(8) HA PHE 47 + QD2 LEU 65 OK 39 100 - 39 - 3.7/2404=16, 5.6/319=8...(8) HA VAL 77 - QD2 LEU 365 lone 8 100 - 8 - 2771/281=2, 2771/281=2 HA VAL 77 - QD2 LEU 65 lone 8 100 - 8 - 2771/281=2, 2771/281=2 HB2 SER 79 - QD2 LEU 365 lone 4 90 - 4 - ~8288=2 HB2 SER 79 - QD2 LEU 65 lone 4 90 - 4 - ~8288=1 HA SER 79 - QD2 LEU 365 lone 3 90 - 3 - ~8288=1 HA SER 79 - QD2 LEU 65 lone 3 90 - 3 - ~8288=1 HA PRO 126 - QD2 LEU 365 lone 2 99 - 2 - HA PRO 126 - QD2 LEU 65 lone 2 99 - 2 - HA3 GLY 57 - QD2 LEU 365 lone 1 99 - 1 - HA3 GLY 57 - QD2 LEU 65 lone 1 99 - 1 - Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 4 out of 22 assignments used, quality = 0.97: HA ARG 66 + HG LEU 65 OK 64 99 - 65 - ~947=12, ~943=11...(15) HA ARG 66 + HG LEU 365 OK 62 99 - 62 - 2431/2.1=9, ~947=9...(15) HA LEU 62 + HG LEU 65 OK 52 95 - 55 - ~8294=7, 2293/4.9=7...(17) HA LEU 62 + HG LEU 365 OK 51 95 - 54 - ~8294=7, 2293/4.8=7...(16) HD3 PRO 112 - HG LEU 65 OK 45 96 - 47 - ~3787=7, ~3776=6...(15) HD3 PRO 112 - HG LEU 365 OK 44 96 - 46 - ~3787=7, ~3776=5...(14) HA LYS 80 - HG LEU 65 OK 36 100 - 36 - ~8290=15, 2861/2.1=6...(9) HA LYS 80 - HG LEU 365 OK 36 100 - 36 - ~8290=15, 2861/2.1=7...(8) HA GLU 113 - HG LEU 65 OK 22 100 - 22 - 3825/4.8=4, ~1273=3...(7) HA GLU 113 - HG LEU 365 OK 19 100 - 19 - ~1273=3, 8158/4.8=3...(6) HA3 GLY 94 - HG LEU 65 OK 14 99 - 15 - ~1176=2, ~1178=2...(6) HA3 GLY 94 - HG LEU 365 OK 13 99 - 13 - ~1176=2, ~1178=2...(6) HA VAL 104 - HG LEU 65 OK 11 100 - 11 - ~8293=2, 2369/2.1=1 HA VAL 104 - HG LEU 365 OK 11 100 - 11 - ~8293=2, 2369/2.1=1 HD3 PRO 58 - HG LEU 65 OK 10 81 - 13 - 1.8/2145=2, 3.0/2140=2...(4) HD3 PRO 58 - HG LEU 365 OK 10 81 - 12 - 1.8/2145=2, 3.0/2140=2...(4) HD2 PRO 97 - HG LEU 65 lone 5 73 - 7 - ~2359=1, 2369/2.1=1 HD2 PRO 97 - HG LEU 365 lone 5 73 - 7 - ~2359=1, 2369/2.1=1 HA2 GLY 110 - HG LEU 65 lone 1 71 - 2 - HA2 GLY 110 - HG LEU 365 lone 1 71 - 2 - HD2 PRO 126 - HG LEU 65 lone 1 63 - 2 - HD2 PRO 126 - HG LEU 365 lone 1 63 - 1 - Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A): 4 out of 14 assignments used, quality = 0.99: QE PHE 47 + HB3 LEU 365 OK 84 100 - 84 - 319/3.0=15, 315=14...(20) QE PHE 47 + HB3 LEU 65 OK 83 100 - 83 - 319/3.1=15, 315=14...(20) H GLU 67 + HB3 LEU 365 OK 50 93 - 54 - 210/4.4=14, 954=14...(10) H GLU 67 + HB3 LEU 65 OK 49 93 - 53 - 210/4.2=18, 954=13...(10) HZ2 TRP 72 - HB3 LEU 365 OK 29 98 - 30 - 191=5, 192/2.9=3...(11) HZ2 TRP 72 - HB3 LEU 65 OK 29 98 - 29 - 191=5, 192/3.0=3...(11) HH2 TRP 72 - HB3 LEU 365 OK 20 73 - 28 - 2.5/191=5, 205/3.0=3...(14) HH2 TRP 72 - HB3 LEU 65 OK 20 73 - 27 - 2.5/191=5, 205/3.1=3...(14) H ILE 100 - HB3 LEU 365 OK 19 96 - 20 - 2397/3.0=3, 4.0/2364=3...(9) H ILE 100 - HB3 LEU 65 OK 19 96 - 20 - 2397/3.1=3, 4.0/2364=3...(9) H ARG 103 - HB3 LEU 365 lone 6 89 - 7 - 2397/3.0=1 H ARG 103 - HB3 LEU 65 lone 6 89 - 7 - 2397/3.1=1 H TRP 72 - HB3 LEU 365 lone 4 63 - 6 - H TRP 72 - HB3 LEU 65 lone 4 63 - 6 - Peak 2382 from c13no.peaks (8.64, 1.35, 44.11 ppm; 3.92 A): 2 out of 4 assignments used, quality = 0.99: H LEU 65 + HB3 LEU 65 OK 95 95 - 100 - 3.9=100 H LEU 65 + HB3 LEU 365 OK 74 95 - 78 - 933=14, 930/1.8=13...(23) HE ARG 44 - HB3 LEU 365 OK 27 98 - 27 - 2384/1.8=5, 2408/3.0=4...(10) HE ARG 44 - HB3 LEU 65 OK 26 98 - 26 - 2384/1.8=4, 2408/3.1=4...(10) Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.02 A): 4 out of 12 assignments used, quality = 0.99: QE PHE 47 + HB2 LEU 365 OK 80 96 - 84 - 319/3.0=15, 315/1.8=14...(22) QE PHE 47 + HB2 LEU 65 OK 79 96 - 83 - 319/3.1=15, 315/1.8=14...(21) H GLU 67 + HB2 LEU 65 OK 52 99 - 53 - 210/4.2=20, 954/1.8=13...(10) H GLU 67 + HB2 LEU 365 OK 50 99 - 51 - 210/4.4=16, 954/1.8=13...(10) HZ2 TRP 72 - HB2 LEU 365 OK 24 90 - 27 - 191/1.8=5, 192/2.9=3...(10) HH2 TRP 72 - HB2 LEU 365 OK 24 89 - 27 - ~191=4, 205/3.0=3...(13) HH2 TRP 72 - HB2 LEU 65 OK 24 89 - 27 - ~191=4, 205/3.1=3...(13) HZ2 TRP 72 - HB2 LEU 65 OK 24 90 - 26 - 191/1.8=5, 192/3.0=3...(10) H ILE 100 - HB2 LEU 365 OK 18 85 - 21 - 2397/3.0=3, 4.0/2365=3...(9) H ILE 100 - HB2 LEU 65 OK 18 85 - 21 - 2397/3.1=3, 4.0/2365=3...(9) H ARG 103 - HB2 LEU 365 lone 6 73 - 9 - 4.7/1214=1, 2397/3.0=1 H ARG 103 - HB2 LEU 65 lone 6 73 - 9 - 4.7/1214=1, 2397/3.1=1 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 95 95 - 100 - 3.9=100 H LEU 65 + HB2 LEU 365 OK 72 95 - 77 - 930=15, 2382/1.8=12...(22) HE ARG 44 - HB2 LEU 365 OK 26 98 - 27 - 2382/1.8=4, 2408/3.0=4...(10) HE ARG 44 - HB2 LEU 65 OK 26 98 - 26 - 2382/1.8=4, 2408/3.1=4...(10) Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 4 out of 6 assignments used, quality = 0.67: QD PHE 92 + HA LEU 365 OK 26 81 - 33 - 2395/3.9=13, 2402/3.9=12...(6) QD PHE 92 + HA LEU 65 OK 26 81 - 32 - 2395/4.0=13, 2402/4.0=12...(6) H LEU 96 + HA LEU 365 OK 23 100 - 23 - 8299/3.9=13, 2395/3.9=6 H LEU 96 + HA LEU 65 OK 23 100 - 23 - 8299/4.0=14, 2395/4.0=6 HE22 GLN 59 - HA LEU 365 lone 3 71 - 5 - 2395/3.9=1 HE22 GLN 59 - HA LEU 65 lone 3 71 - 4 - 2395/4.0=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 365 OK 62 98 - 63 - 2404/3.9=15, 2398/3.9=13...(16) QD PHE 47 + HA LEU 65 OK 62 98 - 63 - 2404/4.0=15, 2398/4.0=13...(16) HE21 GLN 105 - HA LEU 365 lone 3 100 - 3 - HE21 GLN 105 - HA LEU 65 lone 3 100 - 3 - Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 4 out of 12 assignments used, quality = 0.93: QE PHE 47 + HA LEU 365 OK 60 100 - 60 - 2.2/2386=18, 319/3.9=12...(14) QE PHE 47 + HA LEU 65 OK 60 100 - 60 - 2.2/2386=18, 319/4.0=12...(14) H GLU 67 + HA LEU 365 OK 33 83 - 40 - 210/3.6=14, 954/3.0=8...(7) H GLU 67 + HA LEU 65 OK 32 83 - 39 - 210/3.6=17, 954/3.0=8...(7) HZ2 TRP 72 - HA LEU 365 OK 19 100 - 19 - 191/3.0=4, 2405/3.9=2...(8) HZ2 TRP 72 - HA LEU 65 OK 19 100 - 19 - 191/3.0=4, 192/3.7=3...(8) H ILE 100 - HA LEU 365 OK 11 99 - 11 - 2397/3.9=2, 2405/3.9=2...(5) H ILE 100 - HA LEU 65 OK 11 99 - 11 - 2397/4.0=2, 2405/4.0=2...(5) H ARG 103 - HA LEU 365 lone 4 97 - 5 - 2397/3.9=1 H ARG 103 - HA LEU 65 lone 4 97 - 4 - 2397/4.0=1 H TRP 72 - HA LEU 65 lone 2 78 - 3 - H TRP 72 - HA LEU 365 lone 2 78 - 3 - 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 49 76 - 64 - 206=9, 2382/3.0=9...(17) H ARG 66 - HA LEU 365 OK 34 73 - 46 - 5.0/168=7, 4.2/164=6...(15) HE ARG 44 - HA LEU 365 OK 17 85 - 20 - 2408/3.9=3, 2384/3.0=3...(7) HE ARG 44 - HA LEU 65 OK 17 85 - 20 - 2408/4.0=3, 2393/3.7=3...(6) Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A): 5 out of 10 assignments used, quality = 0.96: H LEU 93 + HB2 LEU 65 OK 55 100 - 55 - 764=10, 2399/3.1=8...(14) H LEU 93 + HB2 LEU 365 OK 55 100 - 55 - 764=10, 2399/3.0=8...(14) H LEU 62 + HB2 LEU 365 OK 45 90 - 50 - 887/3.0=7, 2390/1.8=6...(13) H LEU 62 + HB2 LEU 65 OK 45 90 - 50 - 887/3.1=7, 2390/1.8=6...(13) H GLN 64 + HB2 LEU 365 OK 42 99 - 43 - 181/4.0=12, 4.7/930=12...(7) H GLN 64 - HB2 LEU 65 OK 36 99 - 37 - 4.7/930=15, 208/4.2=6...(7) H LEU 45 - HB2 LEU 365 OK 18 71 - 25 - 4.8/174=4, 4.6/2366=4...(8) H LEU 45 - HB2 LEU 65 OK 17 71 - 24 - 4.8/174=4, 4.6/2366=4...(8) HE1 HIS 51 - HB2 LEU 365 lone 4 78 - 5 - HE1 HIS 51 - HB2 LEU 65 lone 4 78 - 5 - Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.31 A): 5 out of 10 assignments used, quality = 0.97: H LEU 93 + HB3 LEU 65 OK 55 100 - 55 - 764/1.8=12, 2399/3.1=8...(17) H LEU 93 + HB3 LEU 365 OK 55 100 - 55 - 764/1.8=12, 2399/3.0=8...(17) H LEU 62 + HB3 LEU 365 OK 45 90 - 50 - 887/3.0=7, 2389/1.8=6...(14) H LEU 62 + HB3 LEU 65 OK 45 90 - 50 - 887/3.1=7, 2389/1.8=6...(14) H GLN 64 + HB3 LEU 365 OK 43 99 - 43 - 181/4.0=12, 4.7/2382=11...(8) H GLN 64 - HB3 LEU 65 OK 37 99 - 38 - 181/3.9=15, 208/4.2=6...(8) H LEU 45 - HB3 LEU 365 OK 17 71 - 23 - 4.8/180=4, 4.6/2367=3...(8) H LEU 45 - HB3 LEU 65 OK 16 71 - 23 - 4.8/180=4, 4.6/2367=3...(8) HE1 HIS 51 - HB3 LEU 365 lone 3 78 - 4 - HE1 HIS 51 - HB3 LEU 65 lone 3 78 - 4 - Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 12 assignments used, quality = 0.98: QE PHE 47 + HG LEU 65 OK 85 100 - 85 - 319/2.1=18, ~2404=18...(19) QE PHE 47 + HG LEU 365 OK 85 100 - 85 - 319/2.1=18, ~2404=18...(18) H GLU 67 - HG LEU 65 OK 45 83 - 54 - 210/4.8=16, 954/3.0=9...(12) H GLU 67 - HG LEU 365 OK 37 83 - 45 - 954/2.9=10, 957/2.1=8...(11) HZ2 TRP 72 - HG LEU 65 OK 36 100 - 36 - 191/3.0=5, 2405/2.1=4...(13) HZ2 TRP 72 - HG LEU 365 OK 36 100 - 35 - 191/2.9=5, 2405/2.1=4...(13) H ILE 100 - HG LEU 65 OK 20 99 - 21 - 2397/2.1=4, ~8288=3...(7) H ILE 100 - HG LEU 365 OK 20 99 - 20 - 2397/2.1=4, ~8288=4...(7) H TRP 72 - HG LEU 65 OK 10 78 - 13 - 4.7/753=2, 5.7/208=2, 4.6/278=1 H TRP 72 - HG LEU 365 OK 10 78 - 13 - 4.7/753=2, 5.7/208=2, 4.6/278=1 H ARG 103 - HG LEU 365 lone 8 97 - 8 - 2397/2.1=2 H ARG 103 - HG LEU 65 lone 8 97 - 8 - 2397/2.1=2 Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.41 A): 6 out of 10 assignments used, quality = 0.97: H LEU 62 + HG LEU 65 OK 47 90 - 52 - 887/2.1=8, 3.7/8144=7...(14) H LEU 93 + HG LEU 65 OK 47 100 - 47 - 764/3.0=12, 2399/2.1=9...(11) H LEU 62 + HG LEU 365 OK 45 90 - 50 - 887/2.1=8, 3.7/8144=7...(13) H LEU 93 + HG LEU 365 OK 44 100 - 44 - 764/2.9=12, 2399/2.1=9...(10) H GLN 64 + HG LEU 365 OK 39 99 - 40 - 4.7/2393=12, 181/4.8=11...(7) H GLN 64 + HG LEU 65 OK 36 99 - 36 - 181/4.9=13, 208/4.8=6...(8) H LEU 45 - HG LEU 65 OK 18 71 - 25 - 4.8/786=5, 4.6/2375=4...(9) H LEU 45 - HG LEU 365 OK 17 71 - 24 - 4.8/786=4, 4.6/2375=4...(8) HE1 HIS 51 - HG LEU 65 lone 4 78 - 5 - HE1 HIS 51 - HG LEU 365 lone 3 78 - 4 - 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 77 89 - 87 - 4.9=62, 2400/2.1=15...(16) H LEU 65 + HG LEU 365 OK 72 89 - 81 - 2400/2.1=14, 937/2.1=13...(22) HE ARG 44 + HG LEU 365 OK 30 95 - 32 - 2408/2.1=6, 2400/2.1=5...(10) HE ARG 44 - HG LEU 65 OK 30 95 - 31 - 2408/2.1=6, 2400/2.1=5...(10) Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 6 out of 24 assignments used, quality = 0.95: HA PHE 92 + QD1 LEU 365 OK 56 100 - 57 - 3230=12, 3.0/2401=10...(15) HA PHE 92 + QD1 LEU 65 OK 56 100 - 56 - 3230=12, 3.0/2401=10...(15) HA GLN 91 + QD1 LEU 365 OK 29 85 - 35 - 3.6/2401=9, 3.0/1154=4...(8) HA GLN 91 + QD1 LEU 65 OK 28 85 - 33 - 3.6/2401=9, 3.0/1154=4...(8) HA PRO 112 + QD1 LEU 65 OK 26 98 - 27 - 3744=7, 2.3/3795=3...(7) HA PRO 112 + QD1 LEU 365 OK 26 98 - 27 - 3744=7, 2.3/3795=3...(7) HA ILE 100 - QD1 LEU 365 OK 16 78 - 21 - 4.2/2724=6, 3.2/8282=2...(6) HA ILE 100 - QD1 LEU 65 OK 16 78 - 20 - 4.2/2724=6, 3.2/8282=2...(6) HD2 PRO 75 - QD1 LEU 365 lone 9 97 - 10 - 2683=2, 1.8/2680=2, 2.9/2697=1 HD2 PRO 75 - QD1 LEU 65 lone 9 97 - 9 - 2683=2, 1.8/2680=1, 2.9/2697=1 HB3 SER 79 - QD1 LEU 365 lone 9 99 - 9 - 4.1/8290=8 HB3 SER 79 - QD1 LEU 65 lone 9 99 - 9 - 4.1/8290=7 HA ARG 46 - QD1 LEU 65 lone 4 99 - 4 - HA ARG 46 - QD1 LEU 365 lone 4 99 - 4 - HB3 SER 111 - QD1 LEU 65 lone 4 100 - 4 - HB3 SER 111 - QD1 LEU 365 lone 4 100 - 4 - HA GLN 105 - QD1 LEU 365 lone 4 92 - 4 - 3.6/8291=2 HA GLN 105 - QD1 LEU 65 lone 4 92 - 4 - 3.6/8291=2 HA GLN 71 - QD1 LEU 365 lone 3 97 - 3 - HA GLN 71 - QD1 LEU 65 lone 3 97 - 3 - QA GLY 121 - QD1 LEU 365 lone 1 96 - 1 - QA GLY 121 - QD1 LEU 65 lone 1 96 - 1 - QA GLY 127 - QD1 LEU 65 lone 1 81 - 1 - QA GLY 127 - QD1 LEU 365 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 = 0.84: QD PHE 92 + QD1 LEU 365 OK 50 92 - 54 - 2402/2.1=9, 4.5/2401=8...(12) QD PHE 92 + QD1 LEU 65 OK 49 92 - 54 - 2402/2.1=9, 4.5/2401=8...(12) H LEU 96 + QD1 LEU 65 OK 22 100 - 22 - 8299/2.1=8, 3.6/1712=6 H LEU 96 + QD1 LEU 365 OK 22 100 - 22 - 8299/2.1=8, 3.6/1712=5 HE22 GLN 59 - QD1 LEU 365 lone 5 85 - 6 - HE22 GLN 59 - QD1 LEU 65 lone 5 85 - 6 - 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 63 100 - 63 - 284=17, 281/2.1=13...(17) QD PHE 50 + QD1 LEU 65 OK 63 100 - 63 - 284=17, 281/2.1=13...(17) QE PHE 92 + QD1 LEU 365 OK 37 76 - 49 - 2.2/2395=12, 164=7...(10) QE PHE 92 + QD1 LEU 65 OK 37 76 - 48 - 2.2/2395=12, 164=7...(10) HD2 HIS 51 - QD1 LEU 365 lone 4 97 - 4 - HD2 HIS 51 - QD1 LEU 65 lone 4 97 - 4 - Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 3 out of 12 assignments used, quality = 0.97: QE PHE 47 + QD1 LEU 365 OK 77 100 - 77 - 2.2/2398=16, 319/2.1=15...(18) QE PHE 47 + QD1 LEU 65 OK 76 100 - 76 - 2.2/2398=16, 319/2.1=15...(17) H GLU 67 + QD1 LEU 365 OK 39 83 - 47 - 210/5.0=8, 954/3.0=6...(12) H GLU 67 - QD1 LEU 65 OK 38 83 - 46 - 210/5.0=9, 954/3.1=6...(12) H ILE 100 - QD1 LEU 365 OK 28 99 - 29 - 5.0/2724=6, 3.0/8288=4...(10) H ILE 100 - QD1 LEU 65 OK 28 99 - 29 - 5.0/2724=6, 3.0/8288=4...(9) HZ2 TRP 72 - QD1 LEU 365 OK 28 100 - 28 - 191/3.0=3, 2.5/205=3...(10) HZ2 TRP 72 - QD1 LEU 65 OK 28 100 - 27 - 191/3.1=3, 2.5/205=3...(9) H ARG 103 - QD1 LEU 365 OK 13 97 - 14 - 4.7/8291=7 H ARG 103 - QD1 LEU 65 OK 13 97 - 13 - 4.7/8291=7 H TRP 72 - QD1 LEU 365 lone 6 78 - 8 - 4.6/277=1 H TRP 72 - QD1 LEU 65 lone 6 78 - 8 - Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.94: QD PHE 47 + QD1 LEU 365 OK 76 98 - 78 - 2404/2.1=20, 304=13...(23) QD PHE 47 + QD1 LEU 65 OK 76 98 - 77 - 2404/2.1=20, 304=13...(22) HE21 GLN 105 - QD1 LEU 365 lone 5 100 - 5 - 2404/2.1=1 HE21 GLN 105 - QD1 LEU 65 lone 4 100 - 4 - Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 4 out of 10 assignments used, quality = 0.96: H LEU 93 + QD1 LEU 365 OK 62 100 - 62 - 4.6/2401=11, 764/3.0=10...(19) H LEU 93 + QD1 LEU 65 OK 62 100 - 62 - 4.6/2401=11, 764/3.1=10...(19) H LEU 62 + QD1 LEU 365 OK 47 90 - 52 - 887=7, 3.7/1598=6...(16) H LEU 62 + QD1 LEU 65 OK 47 90 - 52 - 887=7, 3.7/1598=7...(17) H GLN 64 - QD1 LEU 365 OK 34 99 - 34 - 4.7/2400=8, 181/4.4=8...(8) H GLN 64 - QD1 LEU 65 OK 29 99 - 29 - 181/4.8=9, 208/5.0=4...(8) H LEU 45 - QD1 LEU 365 OK 13 71 - 19 - 4.6/2361=3, 690=2...(7) H LEU 45 - QD1 LEU 65 OK 13 71 - 18 - 4.6/2361=3, 690=2...(7) HE1 HIS 51 - QD1 LEU 365 lone 4 78 - 5 - HE1 HIS 51 - QD1 LEU 65 lone 4 78 - 5 - Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A): 3 out of 4 assignments used, quality = 0.94: H LEU 65 + QD1 LEU 65 OK 74 89 - 84 - 4.8=56, 937/2.1=12...(12) H LEU 65 + QD1 LEU 365 OK 69 89 - 78 - 936=13, 937/2.1=12...(22) HE ARG 44 + QD1 LEU 365 OK 26 95 - 28 - 2408/2.1=5, 2393/2.1=5...(9) HE ARG 44 - QD1 LEU 65 OK 26 95 - 27 - 2408/2.1=5, 2393/2.1=5...(9) Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.89: H PHE 92 + QD1 LEU 365 OK 67 99 - 67 - 1171/2.1=12, 1170=12...(21) H PHE 92 + QD1 LEU 65 OK 66 99 - 66 - 2409/2.1=12, 1170=11...(21) Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 4 out of 6 assignments used, quality = 0.89: QD PHE 92 + QD2 LEU 365 OK 58 92 - 63 - 2395/2.1=14, 3.7/3229=10...(17) QD PHE 92 + QD2 LEU 65 OK 57 92 - 62 - 2395/2.1=14, 3.7/3229=9...(16) H LEU 96 + QD2 LEU 65 OK 23 100 - 23 - 3.6/1711=9, 2395/2.1=6 H LEU 96 + QD2 LEU 365 OK 23 100 - 23 - 3.6/1711=8, 2395/2.1=6 HE22 GLN 59 - QD2 LEU 365 lone 4 85 - 5 - 2395/2.1=1 HE22 GLN 59 - QD2 LEU 65 lone 4 85 - 5 - 2395/2.1=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 66 100 - 66 - 281=16, 284/2.1=13...(19) QD PHE 50 + QD2 LEU 65 OK 65 100 - 66 - 281=16, 284/2.1=13...(19) QE PHE 92 + QD2 LEU 365 OK 34 76 - 45 - 2.2/2402=11, ~2395=7...(10) QE PHE 92 + QD2 LEU 65 OK 34 76 - 44 - 2.2/2402=10, ~2395=7...(10) HD2 HIS 51 - QD2 LEU 365 lone 6 97 - 6 - 5.7/2406=2 HD2 HIS 51 - QD2 LEU 65 lone 6 97 - 6 - 5.7/2406=2 Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A): 2 out of 4 assignments used, quality = 0.92: QD PHE 47 + QD2 LEU 365 OK 72 98 - 73 - 303=19, 2398/2.1=13...(23) QD PHE 47 + QD2 LEU 65 OK 71 98 - 73 - 303=19, 2398/2.1=13...(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): 3 out of 12 assignments used, quality = 0.95: QE PHE 47 + QD2 LEU 365 OK 73 100 - 73 - 319=18, 2.2/2404=17...(20) QE PHE 47 + QD2 LEU 65 OK 73 100 - 73 - 319=18, 2.2/2404=16...(20) H GLU 67 + QD2 LEU 365 OK 29 83 - 35 - 210/5.0=7, 4.6/947=5...(11) H GLU 67 - QD2 LEU 65 OK 27 83 - 33 - 210/5.0=8, 954/3.1=5...(11) HZ2 TRP 72 - QD2 LEU 365 OK 21 100 - 21 - 191/3.0=3, 192/2.1=3...(6) HZ2 TRP 72 - QD2 LEU 65 OK 21 100 - 21 - 191/3.1=3, 192/2.1=3...(6) H ILE 100 - QD2 LEU 365 OK 17 99 - 18 - 5.0/8293=3, 2397/2.1=2...(5) H ILE 100 - QD2 LEU 65 OK 17 99 - 17 - 5.0/8293=3, 2397/2.1=2...(4) H ARG 103 - QD2 LEU 365 lone 5 97 - 5 - 2397/2.1=1 H ARG 103 - QD2 LEU 65 lone 5 97 - 5 - 2397/2.1=1 H TRP 72 - QD2 LEU 365 lone 3 78 - 4 - H TRP 72 - QD2 LEU 65 lone 3 78 - 4 - Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 5 out of 10 assignments used, quality = 0.96: H GLU 90 + QD2 LEU 365 OK 54 99 - 54 - 4.6/1153=12, 1147/2.1=11...(14) H GLU 90 + QD2 LEU 65 OK 52 99 - 53 - 4.6/1153=11, 1147/2.1=11...(14) H HIS 51 + QD2 LEU 365 OK 45 90 - 50 - 4.5/281=13, 4.5/2014=9...(15) H HIS 51 + QD2 LEU 65 OK 45 90 - 50 - 4.5/281=13, 4.5/2014=9...(15) H ALA 63 + QD2 LEU 365 OK 34 95 - 37 - 4.6/8294=8, 202/4.4=7...(8) H ALA 63 - QD2 LEU 65 OK 32 95 - 34 - 4.6/8294=8, 202/4.8=7...(8) H ALA 117 - QD2 LEU 365 poor 9 85 - 10 - 3.6/8298=2, 202/4.4=2 H ALA 117 - QD2 LEU 65 lone 8 85 - 10 - 3.6/8298=2, 202/4.8=2 H THR 56 - QD2 LEU 365 lone 3 71 - 4 - H THR 56 - QD2 LEU 65 lone 3 71 - 4 - Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 4 out of 10 assignments used, quality = 0.98: H LEU 93 + QD2 LEU 365 OK 68 100 - 68 - 3.6/3229=14, 4.6/2409=13...(18) H LEU 93 + QD2 LEU 65 OK 67 100 - 68 - 3.6/3229=14, 4.6/2409=13...(18) H LEU 62 + QD2 LEU 365 OK 60 98 - 61 - 3.7/1597=11, 4.0/8294=9...(18) H LEU 62 + QD2 LEU 65 OK 59 98 - 61 - 3.7/1597=12, 4.0/8294=9...(18) H GLN 64 - QD2 LEU 365 OK 45 100 - 45 - 4.7/937=12, 181/4.4=11...(8) H GLN 64 - QD2 LEU 65 OK 38 100 - 38 - 4.7/937=13, 208/5.0=5...(8) H LEU 45 - QD2 LEU 365 OK 26 87 - 30 - 4.6/2374=5, 3.6/1154=5...(10) H LEU 45 - QD2 LEU 65 OK 26 87 - 30 - 4.6/2374=5, 3.6/1154=5...(10) HE1 HIS 51 - QD2 LEU 365 lone 5 60 - 9 - 7.5/2406=2, 4.2/2403=1 HE1 HIS 51 - QD2 LEU 65 lone 5 60 - 9 - 7.5/2406=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 77 89 - 87 - 4.8=62, 2400/2.1=14...(15) H LEU 65 + QD2 LEU 365 OK 72 89 - 81 - 937=16, 3.0/168=13...(22) HE ARG 44 + QD2 LEU 365 OK 33 95 - 35 - 2400/2.1=5, 2393/2.1=5...(11) HE ARG 44 - QD2 LEU 65 OK 33 95 - 34 - 2400/2.1=5, 2393/2.1=5...(11) 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 83 99 - 84 - 2401/2.1=24, 1171=19...(26) H PHE 92 + QD2 LEU 65 OK 82 99 - 82 - 2401/2.1=24, 1171=18...(24) 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 77 100 - 77 - 187=14, 2419/2.5=7...(36) HB2 LYS 80 - QG ARG 366 OK 16 92 - 18 - 2423/2.5=2, 2419/2.5=2...(5) HB2 LYS 80 - QG ARG 66 OK 16 92 - 18 - 2423/2.5=2, 2419/2.5=1...(5) HB2 LEU 122 - QG ARG 366 OK 15 97 - 15 - 3998=2, ~3999=1, 2419/2.5=1 HB2 LEU 122 - QG ARG 66 OK 14 97 - 15 - 3998=2, ~3999=1 HG LEU 96 - QG ARG 366 poor 10 90 - 11 - ~8155=1 HG LEU 96 - QG ARG 66 poor 10 90 - 11 - HG2 GLN 91 - QG ARG 366 lone 3 83 - 3 - HG2 GLN 91 - QG ARG 66 lone 3 83 - 3 - HG2 ARG 103 - QG ARG 66 lone 1 71 - 1 - HG2 ARG 103 - QG ARG 366 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 = 0.95: QG2 VAL 88 + QG ARG 366 OK 68 100 - 68 - 2425/2.1=15, 3144=14...(21) QG2 VAL 88 + QG ARG 66 OK 68 100 - 68 - 2425/2.1=14, 3144=14...(21) ?HB3 LEU 73 + QG ARG 66 OK 17 99 - 17 - 955/4.0=5, 2425/2.1=4...(4) ?HB3 LEU 73 + QG ARG 366 OK 17 99 - 17 - 955/4.4=4, 2425/2.1=4...(4) QG1 VAL 119 + QG ARG 66 OK 11 78 - 14 - 3953=3, 2425/2.1=2...(7) QG1 VAL 119 + QG ARG 366 OK 11 78 - 14 - 3953=3, 2425/2.1=2...(7) Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 3 out of 20 assignments used, quality = 0.95: QG1 VAL 88 + QG ARG 366 OK 72 100 - 72 - 2.1/2411=15, 2767/4.3=13...(22) QG1 VAL 88 + QG ARG 66 OK 71 100 - 72 - 2.1/2411=15, 2767/4.3=13...(22) QG2 ILE 100 + QG ARG 366 OK 35 100 - 35 - 2426/2.1=4, 2430/3.3=2...(16) QG2 ILE 100 - QG ARG 66 OK 34 100 - 34 - 2426/2.1=4, 2.1/429=2...(15) QD1 ILE 100 - QG ARG 366 OK 21 71 - 30 - ~187=2, 2426/2.1=2...(16) QD1 ILE 100 - QG ARG 66 OK 21 71 - 30 - ~187=2, 2426/2.1=2...(16) HB3 LEU 96 - QG ARG 366 OK 20 92 - 21 - 909/2.1=2, ~8155=2...(9) HB3 LEU 96 - QG ARG 66 OK 19 92 - 21 - 909/2.1=2, ~8155=2...(9) QG1 VAL 77 - QG ARG 366 lone 9 100 - 9 - 2767/4.3=2, 2426/2.1=1 QG1 VAL 77 - QG ARG 66 lone 9 100 - 9 - 2767/4.3=2, 2426/2.1=1 QD2 LEU 86 - QG ARG 66 lone 7 92 - 8 - ~3060=2 QD2 LEU 86 - QG ARG 366 lone 7 92 - 8 - ~3060=2 QG2 VAL 77 - QG ARG 366 lone 6 85 - 7 - QG2 VAL 77 - QG ARG 66 lone 6 85 - 7 - QD2 LEU 118 - QG ARG 366 lone 6 97 - 6 - QD2 LEU 118 - QG ARG 66 lone 6 97 - 6 - QD1 LEU 118 - QG ARG 366 lone 4 65 - 5 - QD1 LEU 118 - QG ARG 66 lone 3 65 - 5 - ?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): 4 out of 12 assignments used, quality = 0.93: QD1 LEU 65 + QG ARG 366 OK 68 100 - 68 - 2427/2.1=12, 5.0/2443=12...(18) QD1 LEU 65 + QG ARG 66 OK 64 100 - 64 - 2427/2.1=12, 5.0/942=11...(18) QD1 LEU 84 + QG ARG 66 OK 24 96 - 25 - 3027/4.3=8, 2427/2.1=4...(8) QD1 LEU 84 + QG ARG 366 OK 24 96 - 25 - 3027/4.3=8, 2427/2.1=4...(8) QD2 LEU 89 - QG ARG 366 OK 12 93 - 13 - 2427/2.1=2, 3185/2.5=2...(6) QD2 LEU 89 - QG ARG 66 OK 12 93 - 13 - 2427/2.1=2, 3185/2.5=2...(5) QD1 LEU 87 - QG ARG 66 OK 12 96 - 13 - 2427/2.1=2, 2431/3.4=2...(5) QD1 LEU 87 - QG ARG 366 OK 12 96 - 13 - 2427/2.1=2, 2431/3.3=2...(5) ?HB3 LEU 73 - QG ARG 66 OK 11 96 - 12 - 946/4.3=2, 2427/2.1=2...(4) ?HB3 LEU 73 - QG ARG 366 OK 11 96 - 12 - 946/4.3=2, 2427/2.1=2...(4) QD2 LEU 45 - QG ARG 366 lone 5 78 - 7 - QD2 LEU 45 - QG ARG 66 lone 5 78 - 7 - 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 84 100 - 85 - 2428/2.1=14, 2420=13...(24) HB3 PHE 47 - QG ARG 366 OK 30 99 - 30 - 2.4/307=10, 3.0/1974=3...(11) HB3 PHE 47 - QG ARG 66 OK 30 99 - 30 - 2.4/307=10, 3.0/1974=3...(11) HB3 PHE 92 - QG ARG 366 OK 18 97 - 19 - 1.8/2416=2, 3235=2...(9) HB3 PHE 92 - QG ARG 66 OK 18 97 - 18 - 1.8/2416=2, 2428/2.1=2...(9) HD2 ARG 78 - QG ARG 66 lone 5 78 - 6 - HD2 ARG 78 - QG ARG 366 lone 5 78 - 6 - 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 82 100 - 82 - 188/2.1=13, 2424=12...(24) HB2 PHE 92 - QG ARG 366 OK 16 97 - 16 - 1.8/2415=2, 188/2.1=2...(7) HB2 PHE 92 - QG ARG 66 OK 16 97 - 16 - 1.8/2415=2, 188/2.1=2...(7) HE2 LYS 80 - QG ARG 366 OK 15 97 - 16 - 188/2.1=3, 184/3.3=2...(9) HE2 LYS 80 - QG ARG 66 OK 15 97 - 16 - 188/2.1=3, 184/3.4=2...(9) HA CYS 69 - QG ARG 66 poor 9 73 - 12 - 949/4.0=3, ~2541=1...(4) HA CYS 69 - QG ARG 366 poor 8 73 - 11 - 949/4.4=2, ~2541=1...(4) HD2 ARG 78 - QG ARG 66 lone 3 60 - 5 - HD2 ARG 78 - QG ARG 366 lone 3 60 - 5 - HB2 CYS 49 - QG ARG 366 lone 2 97 - 2 - HB2 CYS 49 - QG ARG 66 lone 2 97 - 2 - 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 - 3.4=100 HA ARG 66 + QG ARG 366 OK 89 100 - 89 - 183=13, 2.5/187=12...(35) HA LYS 80 - QG ARG 366 OK 26 95 - 27 - 282/2.1=3, 285/2.5=3...(13) HA LYS 80 - QG ARG 66 OK 25 95 - 27 - 282/2.1=3, 285/2.5=3...(13) HA GLU 113 - QG ARG 66 OK 15 100 - 15 - 3825/4.3=3, 185/2.1=2 HA GLU 113 - QG ARG 366 OK 15 100 - 15 - 3825/4.3=3, 185/2.1=2 HD3 PRO 58 - QG ARG 66 OK 13 96 - 13 - 1.8/2418=3, ~2422=1...(5) HD3 PRO 58 - QG ARG 366 OK 13 96 - 13 - 1.8/2418=3, ~2422=1...(5) HD2 PRO 97 - QG ARG 366 poor 10 92 - 10 - 3375=2, 4.7/2412=1 HD2 PRO 97 - QG ARG 66 poor 10 92 - 10 - 3375=2, 4.7/2412=1 HA LEU 62 - QG ARG 366 poor 8 78 - 11 - 2293/4.3=2, 185/2.1=2 HA LEU 62 - QG ARG 66 poor 8 78 - 11 - 2293/4.3=2, 185/2.1=2 HD3 PRO 112 - QG ARG 66 lone 8 100 - 8 - HD3 PRO 112 - QG ARG 366 lone 8 100 - 8 - HA3 GLY 94 - QG ARG 66 lone 4 92 - 5 - HA3 GLY 94 - QG ARG 366 lone 4 92 - 5 - HA VAL 104 - QG ARG 66 lone 4 99 - 4 - HA VAL 104 - QG ARG 366 lone 4 99 - 4 - HD2 PRO 126 - QG ARG 66 lone 1 85 - 2 - HD2 PRO 126 - QG ARG 366 lone 1 85 - 2 - HA GLU 54 - QG ARG 66 lone 1 63 - 2 - HA GLU 54 - QG ARG 366 lone 1 63 - 2 - HA2 GLY 110 - QG ARG 366 lone 1 90 - 1 - HA2 GLY 110 - QG ARG 66 lone 1 90 - 1 - Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 10 out of 12 assignments used, quality = 0.89: HA ALA 63 + QG ARG 366 OK 35 100 - 35 - 2319/4.3=16, 2421/2.5=5...(7) HA ALA 63 + QG ARG 66 OK 35 100 - 35 - 2319/4.3=16, 2422/2.5=5...(6) HA TYR 52 + QG ARG 66 OK 20 100 - 20 - 2422/2.5=3, 2421/2.5=3...(8) HA TYR 52 + QG ARG 366 OK 20 100 - 20 - 2422/2.5=3, 2421/2.5=3...(8) HD2 PRO 58 + QG ARG 66 OK 18 99 - 18 - 214/4.0=3, 2422/2.5=3...(5) HD2 PRO 58 + QG ARG 366 OK 18 99 - 18 - 2422/2.5=3, 2421/2.5=3...(5) HA GLN 64 + QG ARG 366 OK 13 76 - 17 - 2421/2.5=3, 2422/2.5=3...(4) HA GLN 64 + QG ARG 66 OK 12 76 - 16 - 214/4.0=4, 2422/2.5=3...(4) HA GLU 114 + QG ARG 66 OK 11 97 - 11 - 2422/2.5=2, 213/4.3=2...(5) HA GLU 114 + QG ARG 366 OK 11 97 - 11 - 2422/2.5=2, 213/4.3=2...(5) HA GLU 85 - QG ARG 66 lone 3 73 - 4 - HA GLU 85 - QG ARG 366 lone 3 73 - 4 - 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 - 3.2=100 QB ARG 66 + HD3 ARG 366 OK 72 100 - 72 - 2428=11, 188/1.8=10...(31) HB2 LYS 80 - HD3 ARG 366 OK 15 92 - 17 - 2423/1.8=2, 2410/2.5=2...(5) HB2 LYS 80 - HD3 ARG 66 OK 15 92 - 16 - 2423/1.8=2, 2410/2.5=2...(5) HB2 LEU 122 - HD3 ARG 366 lone 10 97 - 10 - 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 HG LEU 96 - HD3 ARG 366 lone 6 90 - 6 - 2410/2.5=1 HB2 LYS 80 - HD2 ARG 378 lone 6 60 - 10 - 2886/3.0=2, ~2799=1 HG LEU 96 - HD3 ARG 66 lone 5 90 - 6 - 2410/2.5=1 HB2 LYS 80 - HD2 ARG 78 lone 5 60 - 9 - 2886/3.0=1, ~2799=1 HG LEU 96 - HD2 ARG 78 lone 3 58 - 5 - ~8179=1, ~1749=1 HG LEU 96 - HD2 ARG 378 lone 3 58 - 5 - ~8179=1, ~1749=1 QB ARG 66 - HD2 ARG 378 lone 2 70 - 3 - QB ARG 66 - HD2 ARG 78 lone 2 70 - 3 - HG2 GLN 91 - HD3 ARG 366 lone 2 83 - 2 - HG2 GLN 91 - HD3 ARG 66 lone 2 83 - 2 - HB3 PRO 109 - HD2 ARG 378 lone 1 37 - 2 - ~2812=1 HB3 PRO 109 - HD2 ARG 78 lone 1 37 - 2 - ~2812=1 HB3 PRO 109 - HD3 ARG 366 lone 0 63 - 1 - HB3 PRO 109 - HD3 ARG 66 lone 0 63 - 1 - HB2 LEU 122 - HD2 ARG 78 lone 0 66 - 1 - HB2 LEU 122 - HD2 ARG 378 lone 0 66 - 1 - HG2 GLN 91 - HD2 ARG 378 lone 0 52 - 1 - HG2 GLN 91 - HD2 ARG 78 lone 0 52 - 1 - HG2 ARG 103 - HD3 ARG 366 lone 0 71 - 0 - HG2 ARG 103 - HD3 ARG 66 lone 0 71 - 0 - 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 72 100 - 72 - 2.1/2428=11, 2424/1.8=10...(24) HG12 ILE 100 - HD3 ARG 366 OK 11 90 - 12 - 187/3.2=2, 2424/1.8=2...(5) HG12 ILE 100 - HD3 ARG 66 OK 11 90 - 12 - 187/3.2=2, 2424/1.8=1...(4) HB3 LEU 122 - HD3 ARG 366 poor 9 73 - 13 - 1.8/2419=2, 187/3.2=1...(5) HB3 LEU 122 - HD3 ARG 66 poor 9 73 - 12 - 1.8/2419=1, 187/3.2=1...(5) HG2 LYS 80 - HD3 ARG 366 poor 7 60 - 12 - 3.0/2419=2, ~290=1...(7) HG2 LYS 80 - HD3 ARG 66 poor 7 60 - 11 - 3.0/2419=2, ~290=1...(6) QB ALA 43 - HD3 ARG 66 lone 5 90 - 6 - 1626/3.2=2 QB ALA 43 - HD3 ARG 366 lone 5 90 - 6 - 1626/3.2=2 QB ALA 95 - HD3 ARG 366 lone 4 85 - 5 - 3310/3.2=1 QB ALA 95 - HD3 ARG 66 lone 4 85 - 5 - QG ARG 74 - HD3 ARG 366 lone 3 99 - 3 - QG ARG 74 - HD3 ARG 66 lone 3 99 - 3 - QG ARG 66 - HD2 ARG 378 lone 3 71 - 4 - QG ARG 66 - HD2 ARG 78 lone 3 71 - 4 - HG2 LYS 80 - HD2 ARG 378 lone 3 35 - 7 - ~2799=1 HG2 LYS 80 - HD2 ARG 78 lone 2 35 - 7 - QB ALA 95 - HD2 ARG 378 lone 2 53 - 4 - 1713/1.8=1, 1718/2813=1 QB ALA 95 - HD2 ARG 78 lone 2 53 - 4 - 1713/1.8=1 HG LEU 45 - HD3 ARG 366 lone 2 78 - 2 - HG LEU 45 - HD3 ARG 66 lone 2 78 - 2 - QG ARG 48 - HD3 ARG 366 lone 2 71 - 2 - QG ARG 48 - HD3 ARG 66 lone 2 71 - 2 - QG ARG 48 - HD2 ARG 378 lone 1 43 - 3 - QG ARG 48 - HD2 ARG 78 lone 1 43 - 3 - QB ALA 43 - HD2 ARG 378 lone 1 58 - 2 - QB ALA 43 - HD2 ARG 78 lone 1 58 - 2 - QG ARG 74 - HD2 ARG 378 lone 1 68 - 1 - QG ARG 74 - HD2 ARG 78 lone 1 68 - 1 - HG12 ILE 100 - HD2 ARG 78 lone 1 58 - 1 - HG12 ILE 100 - HD2 ARG 378 lone 1 58 - 1 - HB3 LEU 122 - HD2 ARG 78 lone 0 45 - 1 - HB3 LEU 122 - HD2 ARG 378 lone 0 45 - 1 - HG LEU 45 - HD2 ARG 378 lone 0 48 - 1 - HG LEU 45 - HD2 ARG 78 lone 0 48 - 1 - ?HB3 LEU 73 - HD3 ARG 366 lone 0 49 - 0 - ?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): 8 out of 32 assignments used, quality = 0.76: HA ALA 63 + HD3 ARG 366 OK 24 100 - 24 - 2319/6.2=10, 2418/2.5=6...(4) HA ALA 63 + HD3 ARG 66 OK 22 100 - 22 - 2319/6.2=10, 2418/2.5=6 HA GLN 64 + HD3 ARG 366 OK 17 87 - 19 - 5.1/2433=9, 2422/1.8=4...(4) HA GLN 64 + HD3 ARG 66 OK 16 87 - 18 - 5.1/2433=9, 2422/1.8=4...(4) HA TYR 52 + HD3 ARG 366 OK 14 100 - 14 - 2418/2.5=3, 2422/1.8=3...(5) HA TYR 52 + HD3 ARG 66 OK 13 100 - 13 - 2418/2.5=3, 2422/1.8=3...(5) HD2 PRO 58 + HD3 ARG 366 OK 12 97 - 12 - 2418/2.5=3, 2422/1.8=3...(5) HD2 PRO 58 + HD3 ARG 66 OK 12 97 - 12 - 2418/2.5=3, 2422/1.8=3...(5) HA GLU 114 - HD3 ARG 366 lone 6 92 - 7 - 2418/2.5=2, 2422/1.8=2 HA GLU 114 - HD3 ARG 66 lone 6 92 - 7 - 2418/2.5=2, 2422/1.8=2 HA TYR 52 - HD2 ARG 378 lone 6 71 - 8 - ~791=2, 90/1.8=2, ~2793=1 HA TYR 52 - HD2 ARG 78 lone 5 71 - 7 - ~791=2, 90/1.8=2, ~2793=1 HA ARG 74 - HD3 ARG 366 lone 3 57 - 4 - HA ARG 74 - HD3 ARG 66 lone 2 57 - 4 - HD2 PRO 58 - HD2 ARG 378 lone 2 65 - 3 - HA GLU 85 - HD3 ARG 66 lone 2 60 - 3 - HA GLU 85 - HD3 ARG 366 lone 2 60 - 3 - HD2 PRO 58 - HD2 ARG 78 lone 2 65 - 3 - HA ALA 63 - HD2 ARG 378 lone 2 71 - 2 - HA ALA 63 - HD2 ARG 78 lone 2 71 - 2 - HA GLN 64 - HD2 ARG 78 lone 1 55 - 2 - HA GLN 64 - HD2 ARG 378 lone 1 55 - 2 - HA ARG 74 - HD2 ARG 378 lone 1 34 - 3 - ~993=2 HA ARG 74 - HD2 ARG 78 lone 1 34 - 3 - ~993=2 HA GLU 114 - HD2 ARG 378 lone 1 60 - 1 - HA GLU 114 - HD2 ARG 78 lone 1 60 - 1 - HA ALA 102 - HD3 ARG 366 lone 1 57 - 1 - HA GLU 85 - HD2 ARG 78 lone 1 35 - 2 - HA GLU 85 - HD2 ARG 378 lone 1 35 - 2 - HA ALA 102 - HD3 ARG 66 lone 1 57 - 1 - 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): 8 out of 32 assignments used, quality = 0.77: HA ALA 63 + HD2 ARG 366 OK 24 100 - 24 - 2319/6.2=9, 2418/2.5=6...(4) HA ALA 63 + HD2 ARG 66 OK 24 100 - 24 - 2319/6.2=9, 2418/2.5=6...(4) HA GLN 64 + HD2 ARG 366 OK 16 87 - 19 - 5.1/2435=9, 2421/1.8=4...(4) HA GLN 64 + HD2 ARG 66 OK 16 87 - 18 - 5.1/2435=9, 2421/1.8=3...(4) HA TYR 52 + HD2 ARG 366 OK 14 100 - 14 - 2418/2.5=3, 2421/1.8=3...(5) HA TYR 52 + HD2 ARG 66 OK 14 100 - 14 - 2418/2.5=3, 2421/1.8=3...(5) HD2 PRO 58 + HD2 ARG 366 OK 12 97 - 13 - 2418/2.5=3, 2421/1.8=3 HD2 PRO 58 + HD2 ARG 66 OK 12 97 - 12 - 2418/2.5=3, 2421/1.8=3...(4) HA GLU 114 - HD2 ARG 366 lone 7 92 - 8 - 2418/2.5=2, 2421/1.8=1 HA GLU 114 - HD2 ARG 66 lone 7 92 - 8 - 2418/2.5=2, 2421/1.8=1 HA TYR 52 - HD2 ARG 378 lone 5 68 - 8 - ~791=2, 90/1.8=2, ~2793=1 HA TYR 52 - HD2 ARG 78 lone 5 68 - 7 - ~791=2, 90/1.8=2, ~2793=1 HA ARG 74 - HD2 ARG 366 lone 3 57 - 4 - HA ARG 74 - HD2 ARG 66 lone 3 57 - 4 - HD2 PRO 58 - HD2 ARG 378 lone 2 62 - 3 - HD2 PRO 58 - HD2 ARG 78 lone 2 62 - 3 - HA GLU 85 - HD2 ARG 66 lone 2 60 - 3 - HA GLU 85 - HD2 ARG 366 lone 2 60 - 3 - HA ALA 63 - HD2 ARG 378 lone 2 68 - 2 - HA ALA 63 - HD2 ARG 78 lone 1 68 - 2 - HA ARG 74 - HD2 ARG 378 lone 1 32 - 3 - ~993=2 HA GLN 64 - HD2 ARG 78 lone 1 53 - 2 - HA GLN 64 - HD2 ARG 378 lone 1 53 - 2 - HA ARG 74 - HD2 ARG 78 lone 1 32 - 3 - ~993=1 HA ALA 102 - HD2 ARG 366 lone 1 57 - 1 - HA ALA 102 - HD2 ARG 66 lone 1 57 - 1 - HA GLU 114 - HD2 ARG 378 lone 1 57 - 1 - HA GLU 114 - HD2 ARG 78 lone 1 57 - 1 - HA GLU 85 - HD2 ARG 78 lone 1 34 - 2 - HA GLU 85 - HD2 ARG 378 lone 1 34 - 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 - 3.2=100 QB ARG 66 + HD2 ARG 366 OK 73 100 - 73 - 188=13, 2419/1.8=10...(29) HB2 LYS 80 - HD2 ARG 366 OK 19 92 - 20 - 2419/1.8=2, 2410/2.5=2...(9) HB2 LYS 80 - HD2 ARG 66 OK 18 92 - 20 - 2419/1.8=2, 2410/2.5=2...(9) HB2 LEU 122 - HD2 ARG 366 OK 10 97 - 11 - 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 HB2 LYS 80 - HD2 ARG 378 poor 9 57 - 15 - 2886/3.0=2, ~2799=1...(5) HB2 LYS 80 - HD2 ARG 78 poor 8 57 - 14 - 2886/3.0=1, ~2799=1...(5) HG LEU 96 - HD2 ARG 366 lone 6 90 - 7 - 2410/2.5=1 HG LEU 96 - HD2 ARG 66 lone 6 90 - 7 - 2410/2.5=1 HG LEU 96 - HD2 ARG 78 lone 3 56 - 5 - ~8179=1, ~1749=1 HG LEU 96 - HD2 ARG 378 lone 3 56 - 5 - ~8179=1, ~1749=1 HG2 GLN 91 - HD2 ARG 366 lone 3 83 - 3 - HG2 GLN 91 - HD2 ARG 66 lone 3 83 - 3 - QB ARG 66 - HD2 ARG 378 lone 2 68 - 3 - QB ARG 66 - HD2 ARG 78 lone 2 68 - 3 - HB3 PRO 109 - HD2 ARG 378 lone 1 36 - 2 - ~2812=1 HB3 PRO 109 - HD2 ARG 78 lone 1 36 - 2 - ~2812=1 HB3 PRO 109 - HD2 ARG 366 lone 1 63 - 1 - HB3 PRO 109 - HD2 ARG 66 lone 1 63 - 1 - HB2 LEU 122 - HD2 ARG 78 lone 0 63 - 1 - HG2 ARG 103 - HD2 ARG 366 lone 0 71 - 1 - HB2 LEU 122 - HD2 ARG 378 lone 0 63 - 1 - HG2 ARG 103 - HD2 ARG 66 lone 0 71 - 1 - HG2 GLN 91 - HD2 ARG 378 lone 0 50 - 1 - HG2 GLN 91 - HD2 ARG 78 lone 0 50 - 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 70 100 - 70 - 2.1/188=10, 2416=9...(24) HG12 ILE 100 - HD2 ARG 366 OK 11 90 - 12 - 187/3.2=2, 2420/1.8=1, 183/4.7=1 HG12 ILE 100 - HD2 ARG 66 OK 11 90 - 12 - 187/3.2=2, 2420/1.8=1 HB3 LEU 122 - HD2 ARG 366 poor 9 73 - 12 - 1.8/2423=1, 187/3.2=1...(5) HB3 LEU 122 - HD2 ARG 66 poor 8 73 - 11 - 1.8/2423=1, 187/3.2=1...(5) HG2 LYS 80 - HD2 ARG 366 poor 8 60 - 14 - 3.0/2423=2, 2.5/2880=2...(6) HG2 LYS 80 - HD2 ARG 66 poor 8 60 - 13 - 3.0/2423=2, 2.5/2880=2...(5) QB ALA 95 - HD2 ARG 366 lone 5 85 - 6 - QB ALA 95 - HD2 ARG 66 lone 5 85 - 6 - QB ALA 43 - HD2 ARG 66 lone 5 90 - 5 - 1626/3.2=2 QB ALA 43 - HD2 ARG 366 lone 5 90 - 5 - 1626/3.2=2 HG2 LYS 80 - HD2 ARG 378 poor 4 34 - 12 - 2.5/2880=1, 3.0/2857=1...(4) HG2 LYS 80 - HD2 ARG 78 poor 4 34 - 11 - 2.5/2880=1, 3.0/2857=1 QG ARG 74 - HD2 ARG 366 lone 3 99 - 3 - QG ARG 74 - HD2 ARG 66 lone 3 99 - 3 - QG ARG 66 - HD2 ARG 378 lone 2 68 - 3 - QG ARG 66 - HD2 ARG 78 lone 2 68 - 3 - 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 - 3 - 1713/1.8=1 QB ALA 95 - HD2 ARG 78 lone 2 51 - 3 - 1713/1.8=1 QG ARG 48 - HD2 ARG 378 lone 1 41 - 2 - QB ALA 43 - HD2 ARG 378 lone 1 56 - 2 - QG ARG 48 - HD2 ARG 78 lone 1 41 - 2 - QB ALA 43 - HD2 ARG 78 lone 1 56 - 2 - QG ARG 48 - HD2 ARG 366 lone 1 71 - 1 - QG ARG 48 - HD2 ARG 66 lone 1 71 - 1 - QG ARG 74 - HD2 ARG 378 lone 1 66 - 1 - QG ARG 74 - HD2 ARG 78 lone 1 66 - 1 - HG12 ILE 100 - HD2 ARG 78 lone 1 56 - 1 - HG12 ILE 100 - HD2 ARG 378 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 78 lone 0 43 - 1 - HB3 LEU 122 - HD2 ARG 378 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 68 100 - 68 - 3162/3.1=13, 2429/2.5=12...(21) QG2 VAL 88 + QB ARG 66 OK 67 100 - 67 - 3162/3.3=12, 2429/2.5=11...(21) ?HB3 LEU 73 + QB ARG 366 OK 17 99 - 17 - 955/4.0=4, 2429/2.5=4...(4) ?HB3 LEU 73 + QB ARG 66 OK 16 99 - 16 - 955/3.9=4, 2411/2.1=4...(4) QG1 VAL 119 + QB ARG 366 OK 11 78 - 14 - 3952=2, 3953/2.1=2...(6) QG1 VAL 119 + QB ARG 66 OK 11 78 - 14 - 3952=2, 3953/2.1=2...(6) Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 3 out of 20 assignments used, quality = 0.94: QG1 VAL 88 + QB ARG 366 OK 73 100 - 73 - 2.1/2425=13, 2767/3.1=12...(22) QG1 VAL 88 + QB ARG 66 OK 72 100 - 72 - 2.1/2425=13, 2767/3.3=11...(22) QG2 ILE 100 + QB ARG 366 OK 26 100 - 26 - 2412/2.1=2, 945/3.1=2...(9) QG2 ILE 100 - QB ARG 66 OK 26 100 - 26 - 2412/2.1=2, 3.2/187=2...(9) HB3 LEU 96 - QB ARG 366 OK 18 92 - 19 - 909=2, ~8155=2...(8) HB3 LEU 96 - QB ARG 66 OK 17 92 - 19 - 909=2, ~8155=1...(8) QD1 ILE 100 - QB ARG 366 OK 15 71 - 22 - 2.1/187=3, ~3480=2...(9) QD1 ILE 100 - QB ARG 66 OK 15 71 - 21 - 2.1/187=3, ~3480=2...(9) QG1 VAL 77 - QB ARG 366 lone 8 100 - 8 - 2767/3.1=2, 3147=1 QG1 VAL 77 - QB ARG 66 lone 8 100 - 8 - 2767/3.3=1, 3147=1 QD2 LEU 86 - QB ARG 366 lone 7 92 - 7 - QD2 LEU 86 - QB ARG 66 lone 7 92 - 7 - QG2 VAL 77 - QB ARG 366 lone 6 85 - 7 - QG2 VAL 77 - QB ARG 66 lone 6 85 - 7 - QD2 LEU 118 - QB ARG 366 lone 5 97 - 5 - QD2 LEU 118 - QB ARG 66 lone 5 97 - 5 - QD1 LEU 118 - QB ARG 366 lone 3 65 - 5 - QD1 LEU 118 - QB ARG 66 lone 3 65 - 5 - ?HB3 LEU 73 - QB ARG 366 lone 3 100 - 3 - ?HB3 LEU 73 - QB ARG 66 lone 3 100 - 2 - Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 6 out of 12 assignments used, quality = 0.90: QD1 LEU 65 + QB ARG 366 OK 58 100 - 58 - 5.0/2447=10, 946/3.1=8...(16) QD1 LEU 65 + QB ARG 66 OK 56 100 - 56 - 5.0/941=10, ~947=8...(16) QD1 LEU 84 + QB ARG 366 OK 18 96 - 18 - 3027/3.1=7, 2431/2.5=2...(5) QD1 LEU 84 + QB ARG 66 OK 17 96 - 18 - 3027/3.3=7, 2413/2.1=2...(5) QD1 LEU 87 + QB ARG 366 OK 11 96 - 11 - 2431/2.5=2, 3098/2448=1...(6) QD1 LEU 87 + QB ARG 66 OK 11 96 - 11 - 2431/2.5=2, 3098/2448=1...(6) QD2 LEU 89 - QB ARG 366 poor 10 93 - 11 - 946/3.1=2, 2431/2.5=2...(6) ?HB3 LEU 73 - QB ARG 366 poor 10 96 - 10 - 946/3.1=2, 2431/2.5=2...(4) QD2 LEU 89 - QB ARG 66 poor 10 93 - 11 - 946/3.3=2, 2431/2.5=2...(6) ?HB3 LEU 73 - QB ARG 66 poor 10 96 - 10 - 946/3.3=2, 2413/2.1=2...(4) QD2 LEU 45 - QB ARG 366 lone 4 78 - 5 - QD2 LEU 45 - QB ARG 66 lone 4 78 - 5 - 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 - 3.2=100 HD3 ARG 66 + QB ARG 366 OK 82 100 - 82 - 2419=14, 1.8/188=12...(31) HB3 PHE 47 - QB ARG 366 OK 19 99 - 19 - ~307=5, 2415/2.1=3...(8) HB3 PHE 47 - QB ARG 66 OK 18 99 - 19 - ~307=5, 2415/2.1=3...(8) HB3 PHE 92 - QB ARG 366 OK 12 97 - 13 - 1.8/188=2, 2415/2.1=2...(5) HB3 PHE 92 - QB ARG 66 OK 12 97 - 13 - 1.8/188=2, 2415/2.1=2...(5) HD2 ARG 78 - QB ARG 366 lone 3 78 - 4 - HD2 ARG 78 - QB ARG 66 lone 3 78 - 4 - Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.40 A): 4 out of 12 assignments used, quality = 0.85: QG2 VAL 88 + HA ARG 366 OK 56 100 - 56 - 3162/3.0=10, 2425/2.5=9...(18) QG2 VAL 88 + HA ARG 66 OK 55 100 - 55 - 3162/3.0=10, 2425/2.5=9...(17) ?HB3 LEU 73 + HA ARG 366 OK 14 99 - 14 - 955/3.6=3, 2425/2.5=3...(4) ?HB3 LEU 73 + HA ARG 66 OK 14 99 - 14 - 955/3.6=3, 2425/2.5=3...(4) QG1 VAL 119 - HA ARG 366 lone 7 78 - 9 - 2425/2.5=2, 944/3.0=1...(4) QG1 VAL 119 - HA ARG 66 lone 7 78 - 9 - 2425/2.5=1, 944/3.0=1...(4) QG2 VAL 88 - HA GLU 113 poor 7 57 - 12 - 8234=2, 3881/4.8=2, 2.1/8202=1 QG2 VAL 88 - HA GLU 413 lone 5 57 - 9 - 8234=2, 2.1/8202=1 QG1 VAL 119 - HA GLU 113 lone 2 38 - 6 - 3881/4.8=2, 8239/3.6=1 QG1 VAL 119 - HA GLU 413 lone 2 38 - 4 - 8239/3.6=1 ?HB3 LEU 73 - HA GLU 113 lone 1 55 - 2 - ?HB3 LEU 73 - HA GLU 413 lone 1 55 - 1 - Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 3 out of 40 assignments used, quality = 0.94: QG1 VAL 88 + HA ARG 366 OK 70 100 - 71 - 2.1/2429=14, 2767/3.0=14...(19) QG1 VAL 88 + HA ARG 66 OK 70 100 - 70 - 2.1/2429=14, 2767/3.0=14...(18) QG2 ILE 100 + HA ARG 366 OK 31 100 - 31 - 1616=3, 2426/2.5=3...(13) QG2 ILE 100 - HA ARG 66 OK 30 100 - 30 - 1616=3, 2426/2.5=3...(13) HB3 LEU 96 - HA ARG 366 OK 18 92 - 19 - 3.1/8155=2, 2426/2.5=2...(9) HB3 LEU 96 - HA ARG 66 OK 17 92 - 19 - 3.1/8155=2, 2426/2.5=2...(9) QD1 ILE 100 - HA ARG 366 OK 17 71 - 24 - 2.1/3480=3, 2.1/183=3...(12) QD1 ILE 100 - HA ARG 66 OK 17 71 - 24 - 2.1/3480=3, 2.1/183=3...(12) QG1 VAL 88 - HA GLU 113 poor 9 58 - 16 - 2.1/8234=2, 8202=2, 1278/3.6=2 QG1 VAL 88 - HA GLU 413 poor 9 58 - 15 - 2.1/8234=2, 8202=2, 1278/3.6=2 QG2 ILE 100 - HA GLU 113 poor 8 57 - 15 - 1616=2, 1272/3.0=1...(5) QG2 ILE 100 - HA GLU 413 poor 8 57 - 14 - 1616=2, 1272/2.9=1...(5) QG1 VAL 77 - HA ARG 366 lone 8 100 - 8 - 2767/3.0=2 QG1 VAL 77 - HA ARG 66 lone 8 100 - 8 - 2767/3.0=2 QD2 LEU 118 - HA ARG 366 lone 7 97 - 8 - 3938=1, 2.1/3941=1 QD2 LEU 118 - HA ARG 66 lone 7 97 - 7 - 3938=1, 2.1/3941=1 HB3 LEU 96 - HA GLU 113 poor 7 48 - 15 - 3.1/8155=5, 1.8/3340=2...(5) QD2 LEU 118 - HA GLU 113 poor 7 53 - 13 - 3938=2, 3916/3.6=2, 2.1/3941=2 HB3 LEU 96 - HA GLU 413 poor 7 48 - 14 - 3.1/8155=5, 1.8/3340=2...(5) QD2 LEU 118 - HA GLU 413 poor 7 53 - 13 - 3938=2, 3916/3.6=2, 2.1/3941=2 QG2 VAL 77 - HA ARG 366 lone 6 85 - 7 - ~2767=1 QG2 VAL 77 - HA ARG 66 lone 6 85 - 7 - ~2767=1 QD2 LEU 86 - HA ARG 366 lone 5 92 - 6 - QD2 LEU 86 - HA ARG 66 lone 5 92 - 6 - QD1 LEU 118 - HA ARG 366 lone 4 65 - 6 - 2.1/3938=1 QD1 LEU 118 - HA ARG 66 lone 4 65 - 6 - QD1 ILE 100 - HA GLU 113 poor 3 34 - 10 - 1272/3.0=1, 3.0/1616=1 QG1 VAL 77 - HA GLU 113 lone 3 58 - 6 - QD1 ILE 100 - HA GLU 413 lone 3 34 - 10 - 1272/2.9=1, 3.0/1616=1 ?HB3 LEU 73 - HA ARG 366 lone 3 100 - 3 - ?HB3 LEU 73 - HA ARG 66 lone 3 100 - 3 - QG1 VAL 77 - HA GLU 413 lone 3 58 - 5 - QD1 LEU 118 - HA GLU 413 lone 3 31 - 10 - 2.1/3938=2, 3941=2, 3921/3.6=1 QD1 LEU 118 - HA GLU 113 lone 3 31 - 10 - 2.1/3938=2, 3941=2, 3921/3.6=1 ?HB3 LEU 73 - HA GLU 113 lone 3 57 - 5 - 1278/3.6=1, 1272/3.0=1 ?HB3 LEU 73 - HA GLU 413 lone 2 57 - 4 - 1278/3.6=1, 1272/2.9=1 QG2 VAL 77 - HA GLU 113 lone 2 43 - 5 - QG2 VAL 77 - HA GLU 413 lone 2 43 - 4 - QD2 LEU 86 - HA GLU 113 lone 2 48 - 4 - QD2 LEU 86 - HA GLU 413 lone 2 48 - 3 - Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 12 out of 24 assignments used, quality = 0.95: QD1 LEU 65 + HA ARG 366 OK 55 100 - 55 - 2427/2.5=8, 946/3.0=6...(17) QD1 LEU 65 + HA ARG 66 OK 53 100 - 54 - 946/3.0=8, 2427/2.5=7...(16) QD1 LEU 84 + HA ARG 366 OK 18 96 - 19 - 3027/3.0=6, 2427/2.5=2...(5) QD1 LEU 84 + HA ARG 66 OK 18 96 - 19 - 3027/3.0=6, 2427/2.5=2...(5) QD1 LEU 65 + HA GLU 113 OK 12 58 - 21 - 1279/3.6=3, 1273/3.0=3...(7) QD1 LEU 65 + HA GLU 413 OK 12 58 - 20 - 1279/3.6=3, 1273/2.9=3...(6) QD2 LEU 89 + HA ARG 366 OK 11 93 - 12 - 4.7/2446=2, 946/3.0=2...(4) QD1 LEU 87 + HA ARG 366 OK 11 96 - 12 - 2.1/8226=2, 2427/2.5=1...(4) QD1 LEU 87 + HA ARG 66 OK 11 96 - 12 - 2.1/8226=2, 2427/2.5=1...(4) QD2 LEU 89 + HA ARG 66 OK 11 93 - 12 - 4.7/2446=2, 946/3.0=2...(4) ?HB3 LEU 73 + HA ARG 366 OK 10 96 - 11 - 946/3.0=2, 2427/2.5=2...(4) ?HB3 LEU 73 + HA ARG 66 OK 10 96 - 11 - 946/3.0=2, 2427/2.5=2...(4) ?HB3 LEU 73 - HA GLU 413 poor 6 52 - 12 - 1279/3.6=5, 1273/2.9=4 ?HB3 LEU 73 - HA GLU 113 poor 6 52 - 12 - 1279/3.6=5, 1273/3.0=4 QD1 LEU 84 - HA GLU 113 poor 6 51 - 11 - 1279/3.6=2, 1273/3.0=1 QD1 LEU 84 - HA GLU 413 poor 6 51 - 11 - 1279/3.6=2, 1273/2.9=1 QD1 LEU 87 - HA GLU 413 lone 4 51 - 8 - 1279/3.6=2, 2.1/8226=1 QD1 LEU 87 - HA GLU 113 lone 4 51 - 8 - 1279/3.6=2, 2.1/8226=1 QD2 LEU 45 - HA ARG 366 lone 4 78 - 5 - QD2 LEU 45 - HA ARG 66 lone 4 78 - 5 - QD2 LEU 89 - HA GLU 113 lone 3 49 - 5 - 1279/3.6=1 QD2 LEU 89 - HA GLU 413 lone 3 49 - 5 - 1279/3.6=1 QD2 LEU 45 - HA GLU 113 lone 1 38 - 2 - QD2 LEU 45 - HA GLU 413 lone 1 38 - 2 - Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 2 out of 10 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 - 100 - 4.0=100 H GLU 67 + QG ARG 366 OK 73 100 - 73 - 210/4.3=17, 952/2.1=12...(13) QE PHE 47 - QG ARG 366 OK 39 87 - 45 - 2.2/307=11, 2437/2.1=4...(14) QE PHE 47 - QG ARG 66 OK 39 87 - 45 - 2.2/307=11, 209/4.3=4...(14) HH2 TRP 72 - QG ARG 366 OK 15 97 - 15 - 2437/2.1=2, 2434/2.5=2...(5) HH2 TRP 72 - QG ARG 66 OK 14 97 - 15 - 2437/2.1=2, 2434/2.5=2...(5) HZ2 TRP 72 - QG ARG 366 OK 12 78 - 15 - ~2434=1, ~2437=1...(7) H ILE 100 - QG ARG 366 OK 11 71 - 16 - 4.0/2412=3, 3.9/429=2...(5) H ILE 100 - QG ARG 66 OK 11 71 - 16 - 4.0/2412=3, 3.9/429=2...(5) HZ2 TRP 72 - QG ARG 66 OK 11 78 - 14 - 209/4.3=1, ~2434=1...(7) Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 4 assignments used, low quality = 0.36: HE22 GLN 64 - HD3 ARG 366 OK 20 89 - 23 - 2435/1.8=20, 5.1/2421=3 HE22 GLN 64 - HD3 ARG 66 OK 20 89 - 23 - 2435/1.8=19, 5.1/2421=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): 6 out of 12 assignments used, quality = 0.93: H GLU 67 + HD3 ARG 366 OK 68 98 - 70 - 3.9/2428=13, 4.6/2439=13...(13) H GLU 67 + HD3 ARG 66 OK 50 98 - 51 - 952/3.2=19, 210/6.2=15...(9) QE PHE 47 + HD3 ARG 366 OK 25 63 - 40 - ~307=9, 2432/2.5=5...(12) QE PHE 47 + HD3 ARG 66 OK 24 63 - 39 - ~307=9, 2432/2.5=5...(12) HH2 TRP 72 + HD3 ARG 366 OK 13 100 - 13 - 2436/1.8=2, 2437/3.2=2...(5) HH2 TRP 72 + HD3 ARG 66 OK 13 100 - 12 - 2436/1.8=2, 2437/3.2=2...(5) QE PHE 47 - HD2 ARG 378 poor 4 37 - 11 - ~299=3, 2.2/298=2, 4.4/63=1 QE PHE 47 - HD2 ARG 78 poor 4 37 - 11 - ~299=3, 2.2/298=2, 4.4/63=1 H GLU 67 - HD2 ARG 378 lone 3 67 - 4 - H GLU 67 - HD2 ARG 78 lone 3 67 - 4 - 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 = 0.36: HE22 GLN 64 - HD2 ARG 366 OK 20 89 - 23 - 2433/1.8=20, 5.1/2422=3 HE22 GLN 64 - HD2 ARG 66 OK 20 89 - 22 - 2433/1.8=19, 5.1/2422=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): 4 out of 16 assignments used, quality = 0.94: H GLU 67 + HD2 ARG 366 OK 74 100 - 74 - 2434/1.8=13, 3.9/188=13...(14) H GLU 67 + HD2 ARG 66 OK 59 100 - 59 - 952/3.2=19, 210/6.2=15...(12) QE PHE 47 + HD2 ARG 366 OK 28 76 - 37 - ~307=9, 2432/2.5=5...(10) QE PHE 47 + HD2 ARG 66 OK 28 76 - 37 - ~307=9, 2432/2.5=5...(10) HH2 TRP 72 - HD2 ARG 366 OK 13 99 - 13 - 2434/1.8=3, 2437/3.2=2...(5) HH2 TRP 72 - HD2 ARG 66 OK 13 99 - 12 - 2434/1.8=2, 2432/2.5=2...(5) HZ2 TRP 72 - HD2 ARG 366 poor 8 65 - 12 - ~2434=2, 2432/2.5=1...(5) HZ2 TRP 72 - HD2 ARG 66 poor 8 65 - 12 - ~2434=2, 2432/2.5=1...(5) QE PHE 47 - HD2 ARG 378 lone 3 44 - 7 - ~299=3 QE PHE 47 - HD2 ARG 78 lone 3 44 - 7 - ~299=3 H GLU 67 - HD2 ARG 378 lone 3 67 - 4 - H GLU 67 - HD2 ARG 78 lone 3 67 - 4 - HZ2 TRP 72 - HD2 ARG 378 lone 2 37 - 6 - 194/3060=2, 194/3060=2 HZ2 TRP 72 - HD2 ARG 78 lone 2 37 - 6 - 194/3060=2, 194/3060=2 HH2 TRP 72 - HD2 ARG 378 lone 2 66 - 3 - HH2 TRP 72 - HD2 ARG 78 lone 2 66 - 3 - Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 2 out of 8 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 - 100 - 3.9=100 H GLU 67 + QB ARG 366 OK 60 100 - 60 - 210/3.1=15, 952=12...(12) QE PHE 47 - QB ARG 366 OK 22 76 - 28 - ~307=6, 209/3.1=4...(12) QE PHE 47 - QB ARG 66 OK 21 76 - 28 - ~307=6, 209/3.3=4...(12) HH2 TRP 72 - QB ARG 366 lone 10 99 - 10 - 209/3.1=1, 2438/2.5=1...(4) HH2 TRP 72 - QB ARG 66 lone 9 99 - 9 - 209/3.3=1, 2438/2.5=1...(4) HZ2 TRP 72 - QB ARG 366 lone 6 65 - 9 - 209/3.1=1 HZ2 TRP 72 - QB ARG 66 lone 6 65 - 9 - 209/3.3=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 62 100 - 62 - 210/3.0=19, 952/2.5=11...(12) QE PHE 47 - HA ARG 366 OK 24 76 - 32 - ~307=5, 209/3.0=5...(9) QE PHE 47 - HA ARG 66 OK 24 76 - 31 - ~307=5, 209/3.0=5...(9) HH2 TRP 72 - HA ARG 66 OK 12 99 - 12 - 209/3.0=2, 2437/2.5=2 HH2 TRP 72 - HA ARG 366 OK 12 99 - 12 - 2437/2.5=2, 209/3.0=2...(4) HZ2 TRP 72 - HA ARG 66 poor 7 65 - 10 - 209/3.0=1 HZ2 TRP 72 - HA ARG 366 poor 7 65 - 10 - 209/3.0=1, 2437/2.5=1 H GLU 67 - HA GLU 113 poor 6 57 - 10 - 111=2, 4.6/211=1...(4) H GLU 67 - HA GLU 413 lone 5 57 - 9 - 111=2, 4.6/211=1...(4) QE PHE 47 - HA GLU 413 lone 3 37 - 8 - QE PHE 47 - HA GLU 113 lone 3 37 - 8 - 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 - 3 - HZ2 TRP 72 - HA GLU 413 lone 1 31 - 3 - 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 81 100 - 82 - 940/1.8=17, 2447/3.2=16...(19) H ARG 66 + HD3 ARG 66 OK 77 100 - 78 - 6.2=46, 941/3.2=18...(12) H GLU 81 - HD3 ARG 366 poor 9 65 - 14 - 2441/1.8=3, 3.6/1289=2...(7) H GLU 81 - HD3 ARG 66 poor 9 65 - 14 - 2441/1.8=3, 3.6/1289=2...(6) H GLU 81 - HD2 ARG 378 poor 5 39 - 12 - 1044=2, 4.5/2836=1...(4) H GLU 81 - HD2 ARG 78 poor 4 39 - 11 - 1044=2, 4.5/2836=1...(4) H ARG 66 - HD2 ARG 378 lone 2 70 - 3 - H ARG 66 - HD2 ARG 78 lone 2 70 - 3 - 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 66 OK 13 57 - 23 - 2448/3.2=16, ~3139=4 H VAL 88 - HD3 ARG 366 OK 13 57 - 23 - 2448/3.2=16, ~3139=4 H VAL 88 - HD2 ARG 378 lone 1 34 - 2 - H VAL 88 - HD2 ARG 78 lone 1 34 - 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 85 97 - 88 - 2439/1.8=18, 2443/2.5=17...(24) H ARG 66 + HD2 ARG 66 OK 81 97 - 83 - 6.2=52, 941/3.2=18...(16) H GLU 81 - HD2 ARG 366 OK 17 78 - 22 - 3.6/285=3, 4.7/290=2...(10) H GLU 81 - HD2 ARG 66 OK 17 78 - 21 - 3.6/285=3, 4.7/290=2...(9) H GLU 81 - HD2 ARG 378 poor 8 46 - 18 - 1044=2, 3.6/285=2...(8) H GLU 81 - HD2 ARG 78 poor 8 46 - 18 - 1044=2, 3.6/285=2...(8) H ARG 66 - HD2 ARG 378 lone 2 63 - 3 - H ARG 66 - HD2 ARG 78 lone 2 63 - 3 - 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 82 97 - 84 - 2447/2.1=18, 942=15...(25) H GLU 81 - QG ARG 366 poor 10 78 - 12 - 2441/2.5=2, 3.6/2417=2...(6) H GLU 81 - QG ARG 66 poor 10 78 - 12 - 2441/2.5=2, 3.6/2417=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 70 97 - 72 - 2447/2.5=13, 210/3.6=11...(27) H ARG 66 - HA GLU 113 poor 10 53 - 18 - 211=3, 3831/3.0=2...(4) H ARG 66 - HA GLU 413 poor 9 53 - 17 - 211=3, 3831/3.0=2...(4) H GLU 81 - HA ARG 366 lone 8 78 - 10 - 2447/2.5=1, 4.7/182=1...(4) H GLU 81 - HA ARG 66 lone 7 78 - 9 - 2447/2.5=1, 4.7/182=1 H GLU 81 - HA GLU 113 poor 6 38 - 17 - 3830/3.0=5, 3831/3.0=4...(5) H GLU 81 - HA GLU 413 poor 6 38 - 17 - 3830/3.0=5, 3831/3.0=4...(5) Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.09 A): 6 out of 20 assignments used, quality = 0.70: H LEU 89 + HA ARG 366 OK 23 95 - 24 - 4.1/2429=9, 4.1/2430=4...(7) H LEU 89 + HA ARG 66 OK 23 95 - 24 - 4.1/2429=9, 4.1/2430=4...(7) H LEU 68 + HA ARG 66 OK 19 99 - 19 - 963/3.6=12, 973/4.7=3...(4) H LEU 68 + HA ARG 366 OK 15 99 - 15 - 963/3.6=6, 4.6/2438=4, 967/4.7=1 H ALA 116 + HA GLU 113 OK 14 48 - 30 - 634/3.0=7, ~1663=5...(9) H ALA 116 + HA GLU 413 OK 13 48 - 28 - 634/2.9=7, ~1663=5...(8) H SER 79 - HA ARG 366 poor 10 83 - 12 - 1033/2.5=5, 217/3.6=2, 4.6/333=1 H SER 79 - HA ARG 66 poor 9 83 - 11 - 1033/2.5=5, 217/3.6=2, 4.6/333=1 H ALA 116 - HA ARG 66 lone 8 92 - 9 - 217/3.6=2 H ALA 116 - HA ARG 366 lone 8 92 - 9 - 217/3.6=2 H GLN 101 - HA ARG 366 lone 6 73 - 8 - 4.3/2430=2 H GLN 101 - HA ARG 66 lone 6 73 - 8 - 4.3/2430=2 H LEU 89 - HA GLU 113 poor 6 50 - 11 - 544/3.0=2, 3874/4.8=1...(4) H LEU 89 - HA GLU 413 lone 5 50 - 10 - 544/2.9=2, 4.1/8234=1 H LEU 68 - HA GLU 113 lone 3 55 - 6 - H LEU 68 - HA GLU 413 lone 3 55 - 5 - H GLN 101 - HA GLU 113 lone 2 35 - 6 - H GLN 101 - HA GLU 413 lone 2 35 - 5 - H SER 79 - HA GLU 113 lone 1 41 - 3 - H SER 79 - HA GLU 413 lone 1 41 - 3 - 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 73 97 - 76 - 941=14, 2443/2.1=10...(31) H GLU 81 - QB ARG 366 lone 7 78 - 9 - 3.6/282=2, 2441/3.2=1...(5) H GLU 81 - QB ARG 66 lone 7 78 - 9 - 3.6/282=2, 2441/3.2=1...(4) Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 0 out of 2 assignments used, low quality = 0.42: H VAL 88 - QB ARG 366 OK 24 57 - 42 - 2440/3.2=15, 4.0/2425=12...(7) H VAL 88 - QB ARG 66 OK 24 57 - 41 - 2440/3.2=15, 4.0/2425=12...(7) 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 26 100 - 26 - 1360=7, 2.5/2450=3...(10) HB2 PRO 58 - HG3 GLU 367 lone 5 87 - 6 - HB2 PRO 58 - HG3 GLU 67 lone 5 87 - 6 - HG2 GLU 85 - HG3 GLU 67 lone 2 92 - 2 - HG2 GLU 85 - HG3 GLU 367 lone 2 92 - 2 - HG3 GLU 60 - HG3 GLU 367 lone 2 81 - 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 67 lone 2 81 - 2 - HG2 GLN 101 - HG3 GLU 367 lone 2 100 - 2 - HG2 GLN 101 - HG3 GLU 67 lone 1 100 - 1 - HG2 GLU 76 - HG3 GLU 367 lone 1 96 - 1 - HG2 GLU 76 - HG3 GLU 67 lone 1 96 - 1 - HB2 PRO 98 - HG3 GLU 367 lone 0 73 - 1 - HB2 PRO 98 - HG3 GLU 67 lone 0 73 - 1 - QG GLN 105 - HG3 GLU 367 lone 0 71 - 1 - QG GLN 105 - HG3 GLU 67 lone 0 71 - 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 41 100 - 42 - 2461=5, 2.5/2449=5...(19) QB GLN 71 - HG3 GLU 67 OK 17 85 - 20 - 3.9/2467=4, 3.9/2469=4...(7) QB GLN 71 - HG3 GLU 367 OK 16 85 - 18 - 3.9/2467=4, 3.9/270=4...(5) HB3 GLN 64 - HG3 GLU 367 OK 11 85 - 13 - 3.0/2453=2, 1361/1.8=2...(5) HB3 GLN 64 - HG3 GLU 67 OK 11 85 - 13 - 3.0/2453=2, 1361/1.8=2...(5) HB2 GLU 60 - HG3 GLU 367 lone 6 100 - 6 - QB GLU 85 - HG3 GLU 67 lone 6 100 - 5 - QB GLU 85 - HG3 GLU 367 lone 5 100 - 5 - HB2 GLU 60 - HG3 GLU 67 lone 5 100 - 5 - QB GLU 114 - HG3 GLU 367 lone 3 99 - 3 - QB GLU 114 - HG3 GLU 67 lone 3 99 - 3 - HB2 LEU 118 - HG3 GLU 367 lone 3 100 - 3 - HB2 LEU 118 - HG3 GLU 67 lone 3 100 - 3 - HG3 PRO 40 - HG3 GLU 367 lone 3 97 - 3 - HG3 PRO 40 - HG3 GLU 67 lone 3 97 - 3 - QB GLN 59 - HG3 GLU 367 lone 2 96 - 2 - QB GLN 59 - HG3 GLU 67 lone 2 96 - 2 - 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 - 1 - QG GLU 90 - HG3 GLU 67 lone 1 87 - 1 - HG3 PRO 98 - HG3 GLU 367 lone 1 83 - 1 - HG3 PRO 98 - HG3 GLU 67 lone 1 83 - 1 - QB GLN 105 - HG3 GLU 67 lone 1 65 - 1 - QB GLN 105 - HG3 GLU 367 lone 1 65 - 1 - HG2 PRO 109 - HG3 GLU 367 lone 1 90 - 1 - HG2 PRO 109 - HG3 GLU 67 lone 0 90 - 1 - HG3 PRO 97 - HG3 GLU 367 lone 0 78 - 0 - HG3 PRO 97 - HG3 GLU 67 lone 0 78 - 0 - HG3 MET 83 - HG3 GLU 367 lone 0 63 - 0 - HG3 MET 83 - HG3 GLU 67 lone 0 63 - 0 - Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A): 8 out of 10 assignments used, quality = 0.87: QD2 LEU 68 + HG3 GLU 67 OK 39 99 - 39 - ~2458=8, 2457/1.8=8...(8) QD2 LEU 68 + HG3 GLU 367 OK 37 99 - 37 - 2457/1.8=8, ~2458=8...(8) QG2 VAL 119 + HG3 GLU 367 OK 20 99 - 20 - 2457/1.8=3, 2463/2.5=2...(4) QG2 VAL 119 + HG3 GLU 67 OK 19 99 - 19 - 2457/1.8=3, 2463/2.5=2 HG LEU 65 + HG3 GLU 367 OK 16 100 - 16 - 956/5.0=4, 2457/1.8=4 HG LEU 65 + HG3 GLU 67 OK 15 100 - 15 - 956/5.0=5, 2457/1.8=4 ?HB3 LEU 73 + HG3 GLU 367 OK 15 100 - 15 - 2457/1.8=4, 2463/2.5=2...(6) ?HB3 LEU 73 + HG3 GLU 67 OK 15 100 - 15 - 2457/1.8=4, 2463/2.5=2...(6) QD2 LEU 87 - HG3 GLU 367 poor 9 71 - 13 - 8225/1.8=8, 956/5.0=1 QD2 LEU 87 - HG3 GLU 67 poor 9 71 - 13 - 8225/1.8=8, 956/5.0=1 Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 6 out of 10 assignments used, quality = 0.91: HG2 GLN 71 + HG3 GLU 67 OK 51 99 - 52 - 3.5/2467=13, 3.5/2469=11...(12) HG2 GLN 71 + HG3 GLU 367 OK 51 99 - 52 - 3.5/2467=13, 3.5/2469=11...(12) HB3 ASP 120 + HG3 GLU 367 OK 22 99 - 22 - 8243=7, 1.8/8244=5...(4) HB3 ASP 120 + HG3 GLU 67 OK 22 99 - 22 - 8243=7, 1.8/8244=5...(4) HG2 GLN 64 + HG3 GLU 367 OK 21 93 - 23 - 2455/1.8=5, 3.6/2453=5...(8) HG2 GLN 64 + HG3 GLU 67 OK 21 93 - 23 - 2455/1.8=5, 3.6/2453=5...(8) HA ARG 44 - HG3 GLU 67 lone 6 81 - 7 - 6.2/653=2, 5.2/1820=2 HA ARG 44 - HG3 GLU 367 lone 6 81 - 7 - 6.2/653=2, 5.2/1820=2 QB PRO 40 - HG3 GLU 367 lone 4 73 - 6 - QB PRO 40 - HG3 GLU 67 lone 4 73 - 6 - Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 8 out of 16 assignments used, quality = 0.78: HA GLN 64 + HG3 GLU 367 OK 27 100 - 27 - 2454/1.8=8, 3.6/2452=3...(9) HA GLN 64 + HG3 GLU 67 OK 27 100 - 27 - 2454/1.8=8, 3.6/2452=3...(9) HA ALA 63 + HG3 GLU 367 OK 16 87 - 19 - 2454/1.8=4, 2.1/2459=3...(8) HA ARG 74 + HG3 GLU 367 OK 16 95 - 16 - 2454/1.8=4, 3.4/2459=2...(7) HA ALA 63 + HG3 GLU 67 OK 15 87 - 18 - 2454/1.8=3, 2.1/2459=3...(8) HA ARG 74 + HG3 GLU 67 OK 15 95 - 16 - 2454/1.8=4, 3.4/2459=2...(7) HD2 PRO 58 + HG3 GLU 367 OK 11 63 - 18 - ~8256=2, 3.0/8261=2...(6) HD2 PRO 58 + HG3 GLU 67 OK 11 63 - 17 - ~8256=2, 3.0/8261=2...(7) HD2 PRO 112 - HG3 GLU 367 lone 4 93 - 4 - 2454/1.8=1 HD2 PRO 112 - HG3 GLU 67 lone 4 93 - 4 - 2454/1.8=1 HA TYR 52 - HG3 GLU 67 lone 4 87 - 4 - HA TYR 52 - HG3 GLU 367 lone 4 87 - 4 - HA ALA 102 - HG3 GLU 367 lone 3 95 - 4 - 2454/1.8=1 HA ALA 102 - HG3 GLU 67 lone 3 95 - 3 - 2454/1.8=1 HA PHE 50 - HG3 GLU 367 lone 2 78 - 2 - HA PHE 50 - HG3 GLU 67 lone 2 78 - 2 - Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 6 out of 16 assignments used, quality = 0.76: HA GLN 64 + HG2 GLU 367 OK 33 100 - 33 - 3.6/2478=6, 2453/1.8=6...(11) HA GLN 64 + HG2 GLU 67 OK 33 100 - 33 - 3.6/2478=6, 2453/1.8=6...(11) HA ARG 74 + HG2 GLU 367 OK 16 99 - 16 - 2453/1.8=4, 3.4/2456=2...(7) HA ARG 74 + HG2 GLU 67 OK 16 99 - 16 - 2453/1.8=4, 3.4/2456=2...(7) HA ALA 63 + HG2 GLU 367 OK 14 76 - 19 - 2.1/2456=4, 2453/1.8=4...(8) HA ALA 63 + HG2 GLU 67 OK 14 76 - 18 - 2.1/2456=4, 2453/1.8=3...(8) HA ALA 102 - HG2 GLU 367 lone 5 99 - 5 - 1588=1 HA ALA 102 - HG2 GLU 67 lone 5 99 - 5 - 1588=1 HD2 PRO 112 - HG2 GLU 367 lone 4 98 - 4 - HD2 PRO 112 - HG2 GLU 67 lone 4 98 - 4 - HA TYR 52 - HG2 GLU 67 lone 3 76 - 4 - HA TYR 52 - HG2 GLU 367 lone 3 76 - 4 - HA PHE 50 - HG2 GLU 367 lone 1 89 - 2 - HA PHE 50 - HG2 GLU 67 lone 1 89 - 2 - HA GLU 99 - HG2 GLU 67 lone 1 65 - 2 - HA GLU 99 - HG2 GLU 367 lone 1 65 - 2 - Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 6 out of 10 assignments used, quality = 0.91: HG2 GLN 71 + HG2 GLU 67 OK 52 99 - 52 - 3.5/2471=12, 3.5/2473=10...(12) HG2 GLN 71 + HG2 GLU 367 OK 51 99 - 52 - 3.5/2471=12, 3.5/2473=10...(12) HG2 GLN 64 + HG2 GLU 367 OK 25 93 - 27 - 3.6/2454=6, 2452/1.8=4...(8) HG2 GLN 64 + HG2 GLU 67 OK 25 93 - 27 - 3.6/2454=6, 2452/1.8=4...(8) HB3 ASP 120 + HG2 GLU 367 OK 19 99 - 20 - 8243/1.8=8, ~8244=5...(4) HB3 ASP 120 + HG2 GLU 67 OK 19 99 - 19 - 8243/1.8=8, ~8244=5...(4) HA ARG 44 - HG2 GLU 67 lone 5 81 - 6 - 6.2/2478=2 HA ARG 44 - HG2 GLU 367 lone 5 81 - 6 - 6.2/2478=2 QB PRO 40 - HG2 GLU 367 lone 4 73 - 5 - QB PRO 40 - HG2 GLU 67 lone 4 73 - 5 - Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 8 out of 12 assignments used, quality = 0.76: QG ARG 66 + HG2 GLU 367 OK 23 89 - 26 - 4.0/2472=11, 2459/1.8=5...(5) QG ARG 66 + HG2 GLU 67 OK 23 89 - 26 - 4.0/2472=15, 2459/1.8=5 QB ALA 63 + HG2 GLU 367 OK 18 71 - 25 - 4.8/2454=5, 2459/1.8=4...(9) QB ALA 63 + HG2 GLU 67 OK 17 71 - 24 - 4.8/2454=5, 2459/1.8=4...(8) QG ARG 74 + HG2 GLU 367 OK 14 96 - 14 - 2459/1.8=3, 3.4/2454=3...(4) QG ARG 74 + HG2 GLU 67 OK 13 96 - 14 - 2459/1.8=3, 3.4/2454=3...(4) HG12 ILE 100 + HG2 GLU 367 OK 11 100 - 11 - 2459/1.8=3, 953/5.0=2...(4) HG12 ILE 100 + HG2 GLU 67 OK 11 100 - 11 - 2459/1.8=3, 953/5.0=2...(4) HB3 LEU 122 - HG2 GLU 367 lone 9 100 - 9 - 2459/1.8=2, 953/5.0=1...(4) HB3 LEU 122 - HG2 GLU 67 lone 8 100 - 8 - 2459/1.8=2, 953/5.0=1...(4) ?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): 10 out of 10 assignments used, quality = 0.89: QD2 LEU 68 + HG2 GLU 67 OK 39 99 - 40 - 2.1/2458=11, 2451/1.8=8...(8) QD2 LEU 68 + HG2 GLU 367 OK 37 99 - 37 - 2.1/2458=10, 2451/1.8=7...(8) HG LEU 65 + HG2 GLU 67 OK 20 100 - 20 - 4.9/2478=7, 956/5.0=4...(4) HG LEU 65 + HG2 GLU 367 OK 20 100 - 20 - 4.9/2478=7, 956/5.0=4...(4) QG2 VAL 119 + HG2 GLU 367 OK 15 99 - 15 - 2451/1.8=4, 2463/2.5=2 QG2 VAL 119 + HG2 GLU 67 OK 15 99 - 15 - 2451/1.8=4, 2463/2.5=2 ?HB3 LEU 73 + HG2 GLU 67 OK 14 100 - 14 - 2451/1.8=4, 2463/2.5=2...(5) ?HB3 LEU 73 + HG2 GLU 367 OK 14 100 - 14 - 2451/1.8=4, 2463/2.5=2...(5) QD2 LEU 87 + HG2 GLU 67 OK 11 71 - 15 - 8225=9, 2451/1.8=2...(4) QD2 LEU 87 + HG2 GLU 367 OK 11 71 - 15 - 8225=9, 2451/1.8=2...(4) Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 4 out of 4 assignments used, quality = 0.71: QD1 LEU 68 + HG2 GLU 67 OK 33 93 - 35 - 2464/2.5=9, 2.1/2457=9...(6) QD1 LEU 68 + HG2 GLU 367 OK 30 93 - 33 - 2.1/2457=8, 2464/2.5=7...(6) ?HB3 LEU 73 + HG2 GLU 367 OK 21 100 - 21 - 955/5.0=12, 2464/2.5=5 ?HB3 LEU 73 + HG2 GLU 67 OK 21 100 - 21 - 955/5.0=12, 2464/2.5=5 Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 8 out of 12 assignments used, quality = 0.79: QG ARG 66 + HG3 GLU 367 OK 25 89 - 28 - 4.0/2468=11, 2456/1.8=7...(5) QG ARG 66 + HG3 GLU 67 OK 24 89 - 28 - 4.0/2468=16, 2456/1.8=7...(4) QB ALA 63 + HG3 GLU 367 OK 19 71 - 26 - 2456/1.8=5, 4.8/2453=5...(9) QB ALA 63 + HG3 GLU 67 OK 18 71 - 25 - 2456/1.8=5, 4.8/2453=4...(9) QG ARG 74 + HG3 GLU 367 OK 15 96 - 16 - 2456/1.8=4, 3.4/2453=3...(6) QG ARG 74 + HG3 GLU 67 OK 15 96 - 16 - 2456/1.8=4, 3.4/2453=3...(5) HG12 ILE 100 + HG3 GLU 367 OK 13 100 - 13 - 2456/1.8=3, 953/5.0=2...(4) HG12 ILE 100 + HG3 GLU 67 OK 12 100 - 12 - 2456/1.8=3, 953/5.0=2...(4) HB3 LEU 122 - HG3 GLU 367 lone 9 100 - 9 - 2456/1.8=3, 953/5.0=1...(4) HB3 LEU 122 - HG3 GLU 67 lone 8 100 - 8 - 2456/1.8=2, 953/5.0=1...(4) ?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...(7) HG2 GLU 67 - QB GLU 367 OK 34 100 - 35 - 1361=6, 1.8/2450=4...(14) HG2 GLU 67 - HB3 GLN 364 OK 11 68 - 16 - 1361=2, 2454/3.0=2...(7) HG2 GLU 67 - HB3 GLN 64 OK 11 68 - 16 - 1361=2, 2454/3.0=2...(6) HG3 GLU 60 - HB2 GLU 360 poor 10 76 - 13 - 2226/3.0=2, 2239/4.0=2...(5) HB2 PRO 58 - QB GLU 67 lone 7 87 - 8 - HB2 PRO 58 - QB GLU 367 lone 7 87 - 8 - HG2 GLU 67 - HB2 GLU 360 lone 5 98 - 5 - HG2 GLU 67 - HB2 GLU 60 lone 5 98 - 5 - HB2 PRO 58 - HB2 GLU 360 lone 4 82 - 5 - 890/4.4=1 HB2 PRO 58 - HB2 GLU 60 lone 4 82 - 5 - 890/4.4=1 HG3 GLU 60 - QB GLU 367 lone 3 81 - 4 - HG3 GLU 60 - QB GLU 67 lone 3 81 - 4 - HG3 GLU 60 - HB3 GLN 364 lone 3 48 - 7 - 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 114 - QB GLU 67 lone 2 92 - 2 - HG2 GLU 85 - QB GLU 67 lone 2 92 - 2 - HG2 GLN 101 - QB GLU 367 lone 2 100 - 2 - HG2 GLU 114 - QB GLU 367 lone 2 92 - 2 - HG2 GLN 101 - QB GLU 67 lone 2 100 - 2 - HG2 GLU 85 - QB GLU 367 lone 2 92 - 2 - HG2 GLU 114 - HB2 GLU 360 lone 2 87 - 2 - HG2 GLU 114 - HB2 GLU 60 lone 2 87 - 2 - HB2 PRO 58 - HB3 GLN 364 lone 2 53 - 3 - HB2 PRO 58 - HB3 GLN 64 lone 2 53 - 3 - HG2 GLU 76 - HB2 GLU 360 lone 1 91 - 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 GLN 101 - HB2 GLU 60 lone 1 98 - 1 - HG2 GLU 76 - QB GLU 67 lone 1 96 - 1 - QG GLN 105 - HB2 GLU 360 lone 1 66 - 2 - 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 - QG GLN 105 - HB2 GLU 60 lone 1 66 - 1 - HB2 PRO 98 - HB2 GLU 60 lone 1 69 - 1 - QG GLN 105 - QB GLU 67 lone 1 71 - 1 - QG GLN 105 - QB GLU 367 lone 1 71 - 1 - HG2 GLU 85 - HB2 GLU 60 lone 1 87 - 1 - HG2 GLN 101 - HB3 GLN 364 lone 1 68 - 1 - HG2 GLN 101 - HB3 GLN 64 lone 1 68 - 1 - HG2 GLU 85 - HB2 GLU 360 lone 1 87 - 1 - HG2 GLU 114 - HB3 GLN 364 lone 0 57 - 1 - HG2 GLU 76 - HB3 GLN 64 lone 0 61 - 1 - HG2 GLU 114 - HB3 GLN 64 lone 0 57 - 1 - HG2 GLU 76 - HB3 GLN 364 lone 0 61 - 1 - HG2 GLU 85 - HB3 GLN 64 lone 0 57 - 0 - HG2 GLU 85 - HB3 GLN 364 lone 0 57 - 0 - QG GLN 105 - HB3 GLN 364 lone 0 41 - 0 - QG GLN 105 - HB3 GLN 64 lone 0 41 - 0 - HB2 PRO 98 - HB3 GLN 364 lone 0 43 - 0 - HB2 PRO 98 - HB3 GLN 64 lone 0 43 - 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 - 38 - 2450=7, 2449/2.5=5...(17) HB2 GLN 64 - HB3 GLN 364 OK 22 41 - 53 - 2323=5, 3.0/2335=4...(33) HG2 PRO 58 - QB GLU 67 lone 9 100 - 9 - 2.3/138=1 HB2 GLN 64 - QB GLU 367 poor 8 71 - 12 - ~2454=1, 1360/2.5=1, 3.0/2466=1 HB2 GLN 64 - QB GLU 67 poor 8 71 - 12 - ~2454=1, 1360/2.5=1, 3.0/2466=1 HG2 PRO 58 - QB GLU 367 lone 8 100 - 8 - 2.3/138=1 HG3 GLU 67 - HB3 GLN 364 poor 8 67 - 12 - 2450=2, 1.8/1361=2...(4) HG3 GLU 67 - HB3 GLN 64 poor 8 67 - 12 - 2450=2, 1.8/1361=2...(4) HB VAL 119 - QB GLU 367 lone 5 96 - 5 - HB VAL 119 - QB GLU 67 lone 5 96 - 5 - HG3 GLU 67 - HB2 GLU 360 lone 5 97 - 5 - HG3 GLU 67 - HB2 GLU 60 lone 5 97 - 5 - HG2 PRO 40 - HB3 GLN 64 lone 4 64 - 7 - 1565/4.6=2 HG2 PRO 40 - HB3 GLN 364 lone 4 64 - 6 - 1565/4.6=2 HG2 PRO 58 - HB2 GLU 360 lone 3 97 - 3 - HG2 PRO 58 - HB2 GLU 60 lone 3 97 - 3 - HB2 GLN 64 - HB2 GLU 360 lone 3 66 - 5 - HB2 GLN 64 - HB2 GLU 60 lone 3 66 - 5 - HG3 GLU 85 - QB GLU 67 lone 3 100 - 3 - HG2 PRO 40 - QB GLU 67 lone 3 98 - 3 - HG2 PRO 40 - QB GLU 367 lone 3 98 - 3 - HB2 LEU 89 - QB GLU 367 lone 3 99 - 3 - HG3 GLU 85 - QB GLU 367 lone 3 100 - 2 - HB2 LEU 89 - QB GLU 67 lone 2 99 - 3 - HG3 GLU 114 - QB GLU 67 lone 2 96 - 3 - HG3 GLU 114 - HB2 GLU 360 lone 2 91 - 3 - HG3 GLU 114 - QB GLU 367 lone 2 96 - 2 - HG2 PRO 58 - HB3 GLN 64 lone 2 68 - 4 - 1565/4.6=1 HG2 PRO 58 - HB3 GLN 364 lone 2 68 - 4 - 1565/4.6=1 HG3 GLU 114 - HB2 GLU 60 lone 2 91 - 3 - HG2 PRO 97 - HB3 GLN 64 lone 2 39 - 4 - 3430/4.6=2 HG2 PRO 97 - HB3 GLN 364 lone 2 39 - 4 - 3430/4.6=2 QG GLU 54 - HB2 GLU 360 lone 1 96 - 1 - QG GLU 54 - HB2 GLU 60 lone 1 96 - 1 - HG2 PRO 40 - HB2 GLU 360 lone 1 94 - 1 - HG2 PRO 40 - HB2 GLU 60 lone 1 94 - 1 - HB2 LEU 89 - HB3 GLN 364 lone 1 65 - 2 - HB2 LEU 89 - HB3 GLN 64 lone 1 65 - 2 - HB VAL 119 - HB3 GLN 364 lone 1 61 - 1 - HB VAL 119 - HB3 GLN 64 lone 1 61 - 1 - HG3 GLU 76 - HB2 GLU 360 lone 1 64 - 1 - HG3 GLU 76 - HB2 GLU 60 lone 1 64 - 1 - HB2 PRO 38 - QB GLU 67 lone 1 98 - 1 - HG3 GLU 85 - HB2 GLU 60 lone 1 98 - 1 - HG2 PRO 97 - QB GLU 67 lone 1 68 - 1 - HG3 GLU 76 - QB GLU 367 lone 1 68 - 1 - HB2 PRO 38 - QB GLU 367 lone 1 98 - 1 - HG3 GLU 85 - HB2 GLU 360 lone 1 98 - 1 - HG3 GLU 76 - QB GLU 67 lone 1 68 - 1 - HG2 PRO 97 - QB GLU 367 lone 1 68 - 1 - QG GLU 54 - QB GLU 67 lone 1 99 - 1 - HB2 PRO 38 - HB2 GLU 360 lone 1 94 - 1 - HB VAL 119 - HB2 GLU 360 lone 1 91 - 1 - HB2 PRO 38 - HB2 GLU 60 lone 1 94 - 1 - HB VAL 119 - HB2 GLU 60 lone 1 91 - 1 - QG GLU 54 - QB GLU 367 lone 1 99 - 1 - HB2 LEU 89 - HB2 GLU 60 lone 0 95 - 0 - HB2 LEU 89 - HB2 GLU 360 lone 0 95 - 0 - HB2 PRO 38 - HB3 GLN 364 lone 0 64 - 1 - HB2 PRO 38 - HB3 GLN 64 lone 0 64 - 1 - QG GLU 54 - HB3 GLN 364 lone 0 66 - 1 - QG GLU 54 - HB3 GLN 64 lone 0 66 - 1 - HG3 GLU 114 - HB3 GLN 64 lone 0 61 - 1 - HG3 GLU 114 - HB3 GLN 364 lone 0 61 - 1 - HG3 GLU 85 - HB3 GLN 64 lone 0 68 - 0 - HG3 GLU 85 - HB3 GLN 364 lone 0 68 - 0 - HG2 PRO 97 - HB2 GLU 360 lone 0 64 - 0 - HG2 PRO 97 - HB2 GLU 60 lone 0 64 - 0 - HG3 GLU 76 - HB3 GLN 64 lone 0 39 - 0 - HG3 GLU 76 - HB3 GLN 364 lone 0 39 - 0 - Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 13 out of 36 assignments used, quality = 0.91: QG ARG 66 + QB GLU 367 OK 30 89 - 34 - 4.0/951=5, 953/3.4=4...(13) QG ARG 66 + QB GLU 67 OK 24 89 - 27 - 4.0/951=10, ~952=5...(7) HB3 LEU 122 + HB2 GLU 360 OK 24 97 - 25 - 2234/1.8=7, 2232/3.0=6...(6) HB3 LEU 122 + HB2 GLU 60 OK 22 97 - 23 - 2234/1.8=7, 2232/3.0=6...(6) QB ALA 63 + HB3 GLN 64 OK 16 41 - 39 - 911/3.6=13, 2326/3.0=6...(13) QB ALA 63 + HB3 GLN 364 OK 15 41 - 37 - 2326/3.0=6, 3.5/910=5...(15) QB ALA 63 + QB GLU 67 OK 14 71 - 20 - 2456/2.5=2, 2225/2.5=2...(13) QB ALA 63 + QB GLU 367 OK 13 71 - 19 - 2456/2.5=3, 2225/2.5=2...(12) QG ARG 74 + QB GLU 367 OK 12 96 - 12 - 4.2/2482=2, 2456/2.5=2...(4) QG ARG 74 + QB GLU 67 OK 12 96 - 12 - 4.2/2482=2, 2456/2.5=2...(4) HG12 ILE 100 + QB GLU 367 OK 11 100 - 11 - 953/3.4=2, 2456/2.5=2...(4) HG12 ILE 100 + QB GLU 67 OK 11 100 - 11 - 953/3.3=2, 2456/2.5=2...(4) HG12 ILE 100 + HB2 GLU 360 OK 10 97 - 10 - 2234/1.8=3, 2232/3.0=2...(5) QB ALA 63 - HB2 GLU 360 poor 10 66 - 15 - 2225/3.0=3, 2234/1.8=3...(6) HG12 ILE 100 - HB2 GLU 60 lone 10 97 - 10 - 2234/1.8=3, 2232/3.0=2...(5) QB ALA 63 - HB2 GLU 60 poor 9 66 - 14 - 2225/3.0=2, 2234/1.8=2...(6) QG ARG 74 - HB2 GLU 360 lone 9 91 - 10 - 2234/1.8=3, 2232/3.0=2 HB3 LEU 122 - QB GLU 367 lone 9 100 - 9 - 2456/2.5=1, 953/3.4=1...(4) QG ARG 74 - HB2 GLU 60 lone 9 91 - 9 - 2234/1.8=2, 2232/3.0=2 HB3 LEU 122 - HB3 GLN 364 poor 8 67 - 12 - 2326/3.0=3, ~2330=2...(6) HB3 LEU 122 - HB3 GLN 64 poor 8 67 - 12 - 2326/3.0=3, ~2330=2...(6) HB3 LEU 122 - QB GLU 67 lone 8 100 - 8 - 2456/2.5=1, 953/3.3=1 QG ARG 66 - HB2 GLU 360 lone 4 84 - 4 - QG ARG 66 - HB2 GLU 60 lone 3 84 - 4 - QG ARG 66 - HB3 GLN 364 lone 3 54 - 6 - QG ARG 66 - HB3 GLN 64 lone 3 54 - 5 - HG12 ILE 100 - HB3 GLN 64 lone 2 68 - 3 - HG12 ILE 100 - HB3 GLN 364 lone 2 68 - 3 - QG ARG 74 - HB3 GLN 364 lone 2 61 - 3 - QG ARG 74 - HB3 GLN 64 lone 2 61 - 3 - ?HB3 LEU 73 - HB2 GLU 360 lone 1 48 - 2 - ?HB3 LEU 73 - HB2 GLU 60 lone 1 48 - 2 - ?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 64 lone 0 29 - 1 - ?HB3 LEU 73 - HB3 GLN 364 lone 0 29 - 1 - Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 11 out of 30 assignments used, quality = 0.92: QD2 LEU 68 + QB GLU 67 OK 41 99 - 42 - 2534/4.0=9, 196/4.9=9...(9) QD2 LEU 68 + QB GLU 367 OK 33 99 - 34 - 2534/4.0=8, 2.1/2464=5...(8) HG LEU 65 + QB GLU 67 OK 25 100 - 25 - 956/3.3=4, ~954=3...(11) HG LEU 65 + QB GLU 367 OK 23 100 - 23 - 956/3.4=4, ~954=3...(10) QD2 LEU 68 + HB3 GLN 364 OK 15 66 - 23 - 2535/4.1=4, ~2499=4...(6) QD2 LEU 68 + HB3 GLN 64 OK 15 66 - 23 - ~2499=4, 2535/4.3=4...(6) QG2 VAL 119 + QB GLU 67 OK 15 99 - 15 - ~955=3, 2451/2.5=2...(4) QG2 VAL 119 + QB GLU 367 OK 15 99 - 15 - ~955=3, 2451/2.5=2...(4) ?HB3 LEU 73 + QB GLU 67 OK 15 100 - 15 - 2451/2.5=3, 2457/2.5=3...(5) ?HB3 LEU 73 + QB GLU 367 OK 13 100 - 13 - 2451/2.5=3, 2457/2.5=3...(4) HG LEU 65 + HB3 GLN 364 OK 10 68 - 15 - 2393/4.1=8, 4.9/932=4 HG LEU 65 - HB3 GLN 64 poor 9 68 - 13 - 2393/4.3=8, 2392/3.6=2 QD2 LEU 87 - QB GLU 67 poor 8 71 - 11 - 8225/2.5=5, 956/3.3=1 QD2 LEU 87 - QB GLU 367 poor 7 71 - 10 - 8225/2.5=5, 956/3.4=1 ?HB3 LEU 73 - HB3 GLN 364 lone 7 68 - 10 - 935/4.1=3, 2328/1.8=2 ?HB3 LEU 73 - HB3 GLN 64 lone 7 68 - 10 - 935/4.3=2, 2328/1.8=2 QD2 LEU 68 - HB2 GLU 360 lone 4 96 - 4 - QD2 LEU 68 - HB2 GLU 60 lone 4 96 - 4 - QG2 VAL 119 - HB3 GLN 364 lone 3 65 - 5 - 935/4.1=1 QG2 VAL 119 - HB3 GLN 64 lone 3 65 - 5 - HG LEU 65 - HB2 GLU 360 lone 2 98 - 3 - HG LEU 65 - HB2 GLU 60 lone 2 98 - 3 - ?HB3 LEU 73 - HB2 GLU 360 lone 2 98 - 2 - ?HB3 LEU 73 - HB2 GLU 60 lone 2 98 - 2 - QG2 VAL 119 - HB2 GLU 360 lone 2 95 - 2 - QG2 VAL 119 - HB2 GLU 60 lone 2 95 - 2 - QD2 LEU 87 - HB2 GLU 360 lone 2 66 - 3 - 8225/3.0=1 QD2 LEU 87 - HB2 GLU 60 lone 2 66 - 3 - 8225/3.0=1 QD2 LEU 87 - HB3 GLN 364 lone 1 41 - 2 - QD2 LEU 87 - HB3 GLN 64 lone 1 41 - 2 - Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 8 out of 12 assignments used, quality = 0.90: QD1 LEU 68 + QB GLU 67 OK 44 100 - 44 - 971/4.0=11, 195/4.9=11...(10) QD1 LEU 68 + QB GLU 367 OK 35 100 - 36 - 971/4.0=10, 2458/2.5=6...(9) ?HB3 LEU 73 + QB GLU 67 OK 23 100 - 23 - 955/3.3=10, 2458/2.5=7...(5) QD1 LEU 68 + HB3 GLN 64 OK 21 67 - 32 - 2499/3.0=7, 2497/3.0=5...(7) QD1 LEU 68 + HB3 GLN 364 OK 21 67 - 32 - 2499/3.0=7, 2497/3.0=5...(7) ?HB3 LEU 73 + QB GLU 367 OK 21 100 - 21 - 955/3.4=10, 2458/2.5=7...(4) ?HB3 LEU 73 + HB3 GLN 364 OK 15 67 - 23 - 929/4.6=7, 920/4.6=6...(4) ?HB3 LEU 73 + HB3 GLN 64 OK 15 67 - 23 - 929/4.6=7, 920/4.6=6...(4) QD1 LEU 68 - HB2 GLU 360 lone 6 97 - 6 - 2515/4.0=1 QD1 LEU 68 - HB2 GLU 60 lone 6 97 - 6 - 2515/4.0=1 ?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 = 0.92: QG2 THR 56 + HB2 GLU 360 OK 54 90 - 60 - 2233/1.8=12, 2231/3.0=10...(17) QG2 THR 56 + HB2 GLU 60 OK 52 90 - 58 - 2233/1.8=12, 2231/3.0=10...(17) QG2 THR 56 + HB3 GLN 64 OK 21 60 - 34 - 1772/4.6=9, 1770/4.6=7...(10) QG2 THR 56 + HB3 GLN 364 OK 20 60 - 34 - 1772/4.6=9, 1770/4.6=7...(10) ?HB3 LEU 73 + HB2 GLU 360 OK 15 84 - 17 - 2233/1.8=4, 2231/3.0=4...(5) HB3 LEU 62 + HB2 GLU 360 OK 13 82 - 16 - 894/4.4=4, 4.0/881=2...(6) ?HB3 LEU 73 + HB2 GLU 60 OK 13 84 - 15 - 865/4.0=3, 2233/1.8=3...(5) HB3 LEU 62 + HB2 GLU 60 OK 11 82 - 14 - 894/4.4=4, 4.0/881=2...(6) QG2 THR 56 - QB GLU 67 lone 6 95 - 7 - 1765/2.5=2, ~2105=1 QG2 THR 56 - QB GLU 367 lone 6 95 - 7 - 1765/2.5=2, ~2105=1 HB3 LEU 62 - QB GLU 67 lone 5 87 - 6 - 4.6/897=1 HB3 LEU 62 - QB GLU 367 lone 5 87 - 6 - 4.6/897=1 HB3 LEU 62 - HB3 GLN 64 lone 4 53 - 7 - 4.6/897=2, 1877/3.6=1, 4.0/881=1 HB3 LEU 62 - HB3 GLN 364 lone 4 53 - 7 - 4.6/897=2, 1877/4.0=1, 4.0/881=1 HG3 GLN 91 - HB2 GLU 360 lone 4 84 - 4 - HG3 GLN 91 - HB2 GLU 60 lone 3 84 - 4 - ?HB3 LEU 73 - HB3 GLN 364 lone 2 54 - 3 - ?HB3 LEU 73 - HB3 GLN 64 lone 2 54 - 3 - ?HB3 LEU 73 - QB GLU 67 lone 1 88 - 1 - ?HB3 LEU 73 - QB GLU 367 lone 1 88 - 1 - HG3 GLN 91 - HB3 GLN 364 lone 1 54 - 2 - HG3 GLN 91 - HB3 GLN 64 lone 1 54 - 2 - HG3 GLN 91 - QB GLU 367 lone 1 89 - 1 - HG3 GLN 91 - QB GLU 67 lone 1 89 - 1 - Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 8 out of 48 assignments used, quality = 0.93: HA GLN 64 + HB3 GLN 64 OK 67 67 - 100 - 3.0=100 HA GLN 64 + HB3 GLN 364 OK 46 67 - 69 - 1340=9, 1339/3.0=8...(34) HA GLN 64 + QB GLU 367 OK 18 100 - 18 - 2454/2.5=4, 2453/2.5=3...(5) HA GLN 64 + QB GLU 67 OK 18 100 - 18 - 2454/2.5=4, 2453/2.5=3...(5) HA ALA 63 + HB3 GLN 64 OK 13 44 - 29 - 3.6/910=6, 160/1.8=3...(14) HA ALA 63 + HB3 GLN 364 OK 12 44 - 27 - 3.6/910=4, ~2321=3...(14) HA ALA 63 + QB GLU 367 OK 10 76 - 14 - 214/3.4=3, 2453/2.5=2...(8) HA ALA 63 + QB GLU 67 OK 10 76 - 13 - 214/3.3=2, 2453/2.5=2...(6) HA ARG 74 - QB GLU 367 poor 10 99 - 10 - 3.0/2482=2, 2454/2.5=2...(4) HA ARG 74 - QB GLU 67 poor 10 99 - 10 - 3.0/2482=2, 2454/2.5=2...(4) HA GLN 64 - HB2 GLU 360 lone 9 97 - 10 - 2.9/910=1, 5.1/915=1 HA GLN 64 - HB2 GLU 60 lone 9 97 - 9 - 1340=1 HA ALA 63 - HB2 GLU 360 lone 6 71 - 8 - ~389=2, 3.0/897=2...(4) HA ALA 63 - HB2 GLU 60 lone 5 71 - 7 - ~389=1, 3.0/897=1...(4) HA ARG 74 - HB2 GLU 360 lone 5 95 - 5 - HA ARG 74 - HB2 GLU 60 lone 4 95 - 5 - HA PHE 50 - HB3 GLN 364 lone 4 54 - 7 - 3.7/276=1 HA PHE 50 - HB3 GLN 64 lone 4 54 - 7 - 3.7/276=1 HD2 PRO 112 - QB GLU 67 lone 3 98 - 3 - HD2 PRO 112 - HB3 GLN 364 lone 3 64 - 4 - HA ALA 102 - HB2 GLU 360 lone 3 95 - 3 - HD2 PRO 112 - HB3 GLN 64 lone 3 64 - 4 - HD2 PRO 112 - QB GLU 367 lone 3 98 - 3 - HA ALA 102 - HB2 GLU 60 lone 3 95 - 3 - HA TYR 52 - QB GLU 67 lone 3 76 - 3 - HA ALA 102 - QB GLU 367 lone 2 99 - 2 - HA ALA 102 - QB GLU 67 lone 2 99 - 2 - HA TYR 52 - QB GLU 367 lone 2 76 - 3 - HA ALA 102 - HB3 GLN 364 lone 2 65 - 3 - HA ALA 102 - HB3 GLN 64 lone 2 65 - 3 - HA TYR 52 - HB3 GLN 364 lone 2 44 - 4 - HA TYR 52 - HB3 GLN 64 lone 2 44 - 4 - HA PHE 50 - QB GLU 367 lone 2 89 - 2 - HA PHE 50 - QB GLU 67 lone 2 89 - 2 - HA ARG 74 - HB3 GLN 364 lone 2 65 - 3 - HA ARG 74 - HB3 GLN 64 lone 2 65 - 3 - HA PHE 50 - HB2 GLU 360 lone 1 84 - 1 - HA PHE 50 - HB2 GLU 60 lone 1 84 - 1 - HA TYR 52 - HB2 GLU 60 lone 1 71 - 1 - HA TYR 52 - HB2 GLU 360 lone 1 71 - 1 - HD2 PRO 112 - HB2 GLU 60 lone 1 94 - 1 - HD2 PRO 112 - HB2 GLU 360 lone 1 94 - 1 - HA GLU 99 - QB GLU 67 lone 1 65 - 1 - HA GLU 99 - QB GLU 367 lone 1 65 - 1 - 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 64 lone 0 37 - 1 - HA GLU 99 - HB3 GLN 364 lone 0 37 - 1 - Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 2 out of 4 assignments used, quality = 0.86: HE22 GLN 71 + HG3 GLU 67 OK 63 100 - 63 - 2471/1.8=19, 1.7/2469=16...(12) HE22 GLN 71 + HG3 GLU 367 OK 63 100 - 63 - 2471/1.8=19, 1.7/2469=16...(12) HE22 GLN 101 - HG3 GLU 367 lone 5 96 - 5 - 2471/1.8=2 HE22 GLN 101 - HG3 GLU 67 lone 5 96 - 5 - 2471/1.8=2 Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.10 A): 2 out of 10 assignments used, quality = 0.91: H GLU 67 + HG3 GLU 67 OK 81 100 - 81 - 5.0=54, 2472/1.8=19...(9) H GLU 67 + HG3 GLU 367 OK 55 100 - 56 - 2472/1.8=14, 951/2.5=9...(16) HH2 TRP 72 - HG3 GLU 367 lone 8 99 - 8 - 2472/1.8=2, 202=2, 2475/3.7=1 HH2 TRP 72 - HG3 GLU 67 lone 8 99 - 8 - 2472/1.8=2, 202=2, 2475/4.1=1 HZ2 TRP 72 - HG3 GLU 67 lone 5 71 - 7 - 2.5/202=2, ~2472=1, 138/4.1=1 HZ2 TRP 72 - HG3 GLU 367 lone 5 71 - 7 - 2.5/202=2, ~2472=1, 138/3.7=1 QE PHE 47 - HG3 GLU 367 lone 4 81 - 4 - QE PHE 47 - HG3 GLU 67 lone 4 81 - 4 - H ILE 100 - HG3 GLU 367 lone 2 63 - 3 - 4.6/2459=1 H ILE 100 - HG3 GLU 67 lone 2 63 - 3 - 4.6/2459=1 Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 2 out of 12 assignments used, quality = 0.82: HE21 GLN 71 + HG3 GLU 67 OK 58 100 - 58 - 1.7/2467=15, 270=15...(11) HE21 GLN 71 + HG3 GLU 367 OK 58 100 - 58 - 1.7/2467=15, 270=15...(12) H GLU 85 - HG3 GLU 67 poor 10 96 - 10 - 2473/1.8=3, 3.0/325=2 H GLU 85 - HG3 GLU 367 lone 10 96 - 10 - 2473/1.8=3, 3.0/325=2 H GLN 82 - HG3 GLU 367 lone 7 97 - 7 - 1057/1.8=4 H GLN 82 - HG3 GLU 67 lone 7 97 - 7 - 1057/1.8=5 H LEU 118 - HG3 GLU 367 lone 4 65 - 6 - 4.6/1291=1 H LEU 118 - HG3 GLU 67 lone 4 65 - 6 - 4.6/1291=1 H ALA 43 - HG3 GLU 67 lone 2 100 - 2 - H ALA 43 - HG3 GLU 367 lone 2 100 - 2 - H ALA 42 - HG3 GLU 367 lone 1 92 - 1 - H ALA 42 - HG3 GLU 67 lone 1 92 - 1 - Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.46 A): 2 out of 4 assignments used, quality = 0.81: HE22 GLN 71 + HG2 GLU 67 OK 57 100 - 57 - 2467/1.8=17, 1.7/2473=15...(11) HE22 GLN 71 + HG2 GLU 367 OK 57 100 - 57 - 2467/1.8=17, 1.7/2473=15...(11) HE22 GLN 101 - HG2 GLU 367 lone 7 96 - 7 - 2467/1.8=1, 1203=1 HE22 GLN 101 - HG2 GLU 67 lone 7 96 - 7 - 2467/1.8=1, 1203=1 Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 2 out of 6 assignments used, quality = 0.90: H GLU 67 + HG2 GLU 67 OK 77 99 - 78 - 5.0=51, 951/2.5=17...(8) H GLU 67 + HG2 GLU 367 OK 58 99 - 59 - 950=14, 2468/1.8=12...(16) HH2 TRP 72 - HG2 GLU 367 lone 8 100 - 8 - 202/1.8=2, 2475/3.7=1 HH2 TRP 72 - HG2 GLU 67 lone 8 100 - 8 - 202/1.8=2, 2475/4.1=1 QE PHE 47 - HG2 GLU 367 lone 3 65 - 4 - QE PHE 47 - HG2 GLU 67 lone 3 65 - 4 - Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 4 out of 10 assignments used, quality = 0.81: HE21 GLN 71 + HG2 GLU 67 OK 51 100 - 52 - 1.7/2471=15, 270/1.8=12...(10) HE21 GLN 71 + HG2 GLU 367 OK 51 100 - 51 - 1.7/2471=15, 270/1.8=12...(10) H GLU 85 + HG2 GLU 67 OK 12 99 - 12 - 4.9/3003=3, 2469/1.8=2...(4) H GLU 85 + HG2 GLU 367 OK 11 99 - 11 - 4.9/3003=3, 2469/1.8=2...(4) H GLN 82 - HG2 GLU 67 lone 8 90 - 9 - 1057=4, 2469/1.8=2...(4) H GLN 82 - HG2 GLU 367 lone 8 90 - 9 - 1057=4, 2469/1.8=2...(4) H ALA 43 - HG2 GLU 67 lone 2 99 - 2 - H ALA 43 - HG2 GLU 367 lone 2 99 - 2 - H ALA 42 - HG2 GLU 367 lone 1 97 - 1 - H ALA 42 - HG2 GLU 67 lone 1 97 - 1 - Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 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 44 99 - 45 - 215=9, 951/2.5=8...(15) H GLU 67 - HA GLU 360 lone 9 88 - 10 - 215=1, 951/3.0=1 H GLU 67 - HA GLU 60 lone 9 88 - 10 - 215=1, 951/3.0=1 HH2 TRP 72 - HA GLU 367 lone 7 100 - 7 - 2.5/138=2, 2472/3.7=1 HH2 TRP 72 - HA GLU 67 lone 7 100 - 7 - 2.5/138=2 QE PHE 47 - HA GLU 367 lone 4 65 - 6 - 963/3.6=2 QE PHE 47 - HA GLU 67 lone 4 65 - 5 - 963/3.6=2 QE PHE 47 - HA GLU 360 lone 1 54 - 3 - QE PHE 47 - HA GLU 60 lone 1 54 - 3 - HH2 TRP 72 - HA GLU 360 lone 1 91 - 2 - HH2 TRP 72 - HA GLU 60 lone 1 91 - 2 - Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A): 6 out of 10 assignments used, quality = 0.87: H LEU 68 + HG3 GLU 67 OK 46 99 - 46 - 3.6/1364=17, 4.6/2468=15...(5) H LEU 68 + HG3 GLU 367 OK 44 99 - 45 - 4.6/2468=10, 3.6/1364=10...(8) H ALA 116 + HG3 GLU 367 OK 27 92 - 29 - ~8138=7, 2477/1.8=4...(11) H ALA 116 + HG3 GLU 67 OK 26 92 - 28 - ~8138=7, 2477/1.8=4...(10) H SER 79 + HG3 GLU 367 OK 12 83 - 15 - 1032/1.8=10, 217/5.0=3 H SER 79 + HG3 GLU 67 OK 12 83 - 14 - 1032/1.8=10, 217/5.0=2 H LEU 89 - HG3 GLU 367 lone 8 95 - 8 - 217/5.0=2, 2477/1.8=1 H LEU 89 - HG3 GLU 67 lone 7 95 - 8 - 217/5.0=2, 2477/1.8=1 H GLN 101 - HG3 GLU 367 lone 3 73 - 4 - H GLN 101 - HG3 GLU 67 lone 3 73 - 4 - Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 6 out of 8 assignments used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 38 83 - 46 - 3.6/1363=16, 4.6/2472=14...(7) H LEU 68 + HG2 GLU 367 OK 36 83 - 44 - 4.6/2472=11, 3.6/1363=8...(9) H SER 79 + HG2 GLU 367 OK 20 99 - 21 - 1032=10, 4.7/2783=2...(4) H SER 79 + HG2 GLU 67 OK 20 99 - 20 - 1032=10, 4.7/2783=2...(4) H ALA 116 + HG2 GLU 367 OK 17 65 - 26 - 2.9/8138=8, 2476/1.8=5...(8) H ALA 116 + HG2 GLU 67 OK 17 65 - 25 - 2.9/8138=8, 2476/1.8=4...(8) H LEU 89 - HG2 GLU 367 lone 5 71 - 7 - 217/5.0=2, 2476/1.8=1 H LEU 89 - HG2 GLU 67 lone 5 71 - 7 - 217/5.0=2, 2476/1.8=1 Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.25 A): 4 out of 4 assignments used, quality = 0.47: H LEU 65 + HG2 GLU 367 OK 17 90 - 19 - 3.6/2454=8, 4.9/2457=3...(5) H LEU 65 + HG2 GLU 67 OK 17 90 - 19 - 3.6/2454=8, 4.9/2457=3...(5) HE ARG 44 + HG2 GLU 367 OK 12 96 - 12 - 653/1.8=6, ~1820=3, 2348/2.5=1 HE ARG 44 + HG2 GLU 67 OK 12 96 - 12 - 653/1.8=6, ~1820=3, 2348/2.5=1 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 91 100 - 91 - 3.3=86, 2468/2.5=9...(11) H GLU 67 + QB GLU 367 OK 46 100 - 47 - 951=10, 950/2.5=7...(20) HH2 TRP 72 - HB3 GLN 364 OK 12 58 - 20 - 201/3.0=5, 202/1.8=3...(7) HH2 TRP 72 - HB3 GLN 64 OK 11 58 - 20 - 201/3.0=5, 202/1.8=3...(7) H GLU 67 - HB2 GLU 360 lone 8 97 - 8 - 951=2 H GLU 67 - HB2 GLU 60 lone 8 97 - 8 - 951=2 HZ2 TRP 72 - HB3 GLN 364 poor 8 51 - 16 - 188/3.0=4, 189/1.8=3...(5) HZ2 TRP 72 - HB3 GLN 64 poor 8 51 - 16 - 188/3.0=4, 189/1.8=3...(5) H GLU 67 - HB3 GLN 364 lone 6 67 - 9 - 214/3.0=2, 951=2 H GLU 67 - HB3 GLN 64 lone 6 67 - 9 - 214/3.0=2, 951=2 HH2 TRP 72 - QB GLU 367 lone 5 93 - 5 - HH2 TRP 72 - QB GLU 67 lone 5 93 - 5 - HZ2 TRP 72 - QB GLU 67 lone 5 85 - 6 - QE PHE 47 - QB GLU 367 lone 5 92 - 5 - 963/4.0=1 QE PHE 47 - QB GLU 67 lone 5 92 - 5 - 963/4.0=1 HZ2 TRP 72 - QB GLU 367 lone 4 85 - 5 - QE PHE 47 - HB2 GLU 360 lone 2 87 - 2 - QE PHE 47 - HB2 GLU 60 lone 2 87 - 2 - H ILE 100 - QB GLU 67 lone 2 78 - 2 - H ILE 100 - QB GLU 367 lone 2 78 - 2 - H ILE 100 - HB2 GLU 360 lone 1 73 - 1 - H ILE 100 - HB2 GLU 60 lone 1 73 - 1 - HH2 TRP 72 - HB2 GLU 360 lone 1 89 - 1 - HH2 TRP 72 - HB2 GLU 60 lone 1 89 - 1 - HZ2 TRP 72 - HB2 GLU 360 lone 1 80 - 1 - HZ2 TRP 72 - HB2 GLU 60 lone 1 80 - 1 - H ARG 103 - QB GLU 67 lone 1 65 - 1 - H ARG 103 - QB GLU 367 lone 1 65 - 1 - H ARG 103 - HB2 GLU 360 lone 1 61 - 1 - H ARG 103 - HB2 GLU 60 lone 1 61 - 1 - QE PHE 47 - HB3 GLN 364 lone 1 57 - 1 - QE PHE 47 - HB3 GLN 64 lone 1 57 - 1 - H ILE 100 - HB3 GLN 364 lone 0 46 - 1 - H ILE 100 - HB3 GLN 64 lone 0 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): 0 out of 12 assignments used, low quality = 0.42: H GLN 71 - HA GLU 67 OK 29 89 - 33 - 2516/4.8=9, 220=9...(5) H GLN 71 - HA GLU 367 OK 18 89 - 21 - 220=6, 2253/2.5=5...(4) H ARG 74 - HA GLU 367 poor 9 71 - 12 - 2482/2.5=4, ~2671=1, ~214=1 H ARG 74 - HA GLU 67 poor 9 71 - 12 - 2482/2.5=4, ~2671=1, ~214=1 H GLN 71 - HA GLU 360 poor 8 76 - 10 - 220=2, 2253/3.0=2...(5) H GLN 71 - HA GLU 60 poor 8 76 - 10 - 220=2, 2253/3.0=2...(5) H ARG 74 - HA GLU 360 lone 3 59 - 6 - 2482/3.0=2 H ARG 74 - HA GLU 60 lone 3 59 - 6 - 2482/3.0=2 H TYR 52 - HA GLU 67 lone 3 60 - 5 - 2516/4.8=2, 2253/2.5=1 H TYR 52 - HA GLU 367 lone 2 60 - 3 - 2253/2.5=1 H TYR 52 - HA GLU 60 lone 1 49 - 3 - H TYR 52 - HA GLU 360 lone 1 49 - 3 - Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 4 out of 12 assignments used, quality = 0.49: H GLN 71 + QB GLU 67 OK 22 78 - 28 - 2481/2.5=10, 2516/4.9=7...(9) H GLN 71 + QB GLU 367 OK 14 78 - 18 - 2481/2.5=6, 275=2...(8) H ARG 74 + QB GLU 67 OK 12 83 - 15 - 2481/2.5=3, 4.6/2464=2...(7) H ARG 74 + QB GLU 367 OK 12 83 - 15 - 2481/2.5=3, 4.6/2464=2...(7) H GLN 71 - HB3 GLN 64 poor 8 46 - 17 - 271/3.0=2, 275=2...(7) H GLN 71 - HB3 GLN 364 poor 8 46 - 17 - 271/3.0=2, 275=2...(7) H ARG 74 - HB2 GLU 360 lone 5 78 - 7 - 4.6/2465=1, 2481/3.0=1 H ARG 74 - HB2 GLU 60 lone 5 78 - 6 - 4.6/2236=1, 2481/3.0=1 H GLN 71 - HB2 GLU 360 lone 5 73 - 7 - 2481/3.0=3, 276/1.8=1 H GLN 71 - HB2 GLU 60 lone 5 73 - 7 - 2481/3.0=2, 276/1.8=1 H ARG 74 - HB3 GLN 364 lone 3 49 - 5 - 4.6/2464=2 H ARG 74 - HB3 GLN 64 lone 3 49 - 5 - 4.6/2464=2 Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.41 A): 4 out of 18 assignments used, quality = 0.81: HB2 PHE 47 + QD2 LEU 68 OK 35 68 - 51 - 2.4/2530=9, ~306=7...(14) HB2 PHE 47 + QD2 LEU 368 OK 34 68 - 51 - 2.4/2530=8, ~306=7...(14) HB2 PHE 50 + QD2 LEU 368 OK 34 96 - 36 - ~2510=8, 2.4/283=6...(8) HB2 PHE 50 + QD2 LEU 68 OK 34 96 - 35 - ~2510=7, 2.4/283=6...(8) QD ARG 46 - QD2 LEU 68 lone 8 99 - 8 - 5.3/2532=4, 2.3/2505=3 QD ARG 46 - QD2 LEU 368 lone 8 99 - 8 - 5.3/2532=4, 2.3/2505=3 HA LEU 73 - QD2 LEU 68 lone 8 96 - 8 - 2649=1 HA LEU 73 - QD2 LEU 368 lone 8 96 - 8 - 2649=1 HD3 PRO 97 - QD2 LEU 68 lone 5 97 - 5 - HD3 PRO 97 - QD2 LEU 368 lone 5 97 - 5 - HD2 ARG 70 - QD2 LEU 68 lone 5 85 - 5 - 3.2/2505=1 HD2 ARG 70 - QD2 LEU 368 lone 4 85 - 5 - 3.2/2505=1 HD2 ARG 108 - QD2 LEU 68 lone 2 73 - 2 - HD2 ARG 108 - QD2 LEU 368 lone 2 73 - 2 - QD ARG 103 - QD2 LEU 68 lone 1 100 - 1 - QD ARG 103 - QD2 LEU 368 lone 1 100 - 1 - QD ARG 124 - QD2 LEU 68 lone 0 68 - 0 - QD ARG 124 - QD2 LEU 368 lone 0 68 - 0 - Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 4 out of 14 assignments used, quality = 0.96: HB2 PHE 47 + QD1 LEU 68 OK 59 97 - 61 - 3.0/1975=14, 2.4/306=12...(14) HB2 PHE 47 + QD1 LEU 368 OK 59 97 - 60 - 3.0/1975=14, 2.4/306=12...(14) HB2 PHE 50 + QD1 LEU 368 OK 53 100 - 53 - 2.4/2510=17, 2013=10...(13) HB2 PHE 50 + QD1 LEU 68 OK 53 100 - 53 - 2.4/2510=17, 2013=10...(13) QD ARG 46 - QD1 LEU 68 lone 5 98 - 5 - ~2505=2, 2483/2.1=1 QD ARG 46 - QD1 LEU 368 lone 5 98 - 5 - ~2505=2, 2483/2.1=1 HA LEU 73 - QD1 LEU 68 lone 4 63 - 7 - 2483/2.1=1 HA LEU 73 - QD1 LEU 368 lone 4 63 - 7 - 2483/2.1=1 HD3 PRO 97 - QD1 LEU 68 lone 4 65 - 6 - 4.8/2509=2 HD3 PRO 97 - QD1 LEU 368 lone 4 65 - 6 - 4.8/2509=2 HD2 ARG 108 - QD1 LEU 368 lone 3 99 - 3 - HD2 ARG 108 - QD1 LEU 68 lone 3 99 - 3 - QD ARG 103 - QD1 LEU 68 lone 1 85 - 1 - QD ARG 103 - QD1 LEU 368 lone 1 85 - 1 - Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 6 out of 16 assignments used, quality = 0.77: HA LEU 65 + QD1 LEU 368 OK 38 97 - 39 - 2378=23, ~2505=4...(10) HA LEU 65 + QD1 LEU 68 OK 38 97 - 39 - 2378=23, ~2505=4...(10) QD PRO 38 + QD1 LEU 68 OK 14 100 - 14 - 2.0/2501=2, 1532/2.1=2...(4) QD PRO 38 + QD1 LEU 368 OK 13 100 - 13 - 2.0/2501=2, 1532/2.1=2...(4) HA ALA 116 + QD1 LEU 368 OK 10 100 - 10 - 3.0/971=1 HA ALA 116 + QD1 LEU 68 OK 10 100 - 10 - 3.0/2514=1 HA LEU 89 - QD1 LEU 368 lone 5 99 - 5 - HA LEU 89 - QD1 LEU 68 lone 5 99 - 5 - HA GLN 59 - QD1 LEU 68 lone 4 63 - 7 - ~841=2, 3.8/2499=1 HA GLN 59 - QD1 LEU 368 lone 4 63 - 6 - ~841=2, 3.8/2499=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 - 3.6/2514=1 HA GLN 82 - QD1 LEU 368 lone 1 71 - 1 - HA GLN 82 - QD1 LEU 68 lone 1 71 - 1 - QA GLY 106 - QD1 LEU 368 lone 1 73 - 1 - QA GLY 106 - QD1 LEU 68 lone 1 73 - 1 - Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 2 out of 12 assignments used, quality = 0.75: HA PHE 47 + QD1 LEU 68 OK 50 99 - 50 - 1975=20, 3.7/306=8...(10) HA PHE 47 + QD1 LEU 368 OK 50 99 - 50 - 1975=20, 3.7/306=8...(10) HA VAL 77 - QD1 LEU 368 lone 7 100 - 7 - 2771/2510=1, 2771/279=1 HA VAL 77 - QD1 LEU 68 lone 7 100 - 6 - 2771/2510=1, 2771/279=1 HA SER 79 - QD1 LEU 368 lone 6 78 - 8 - 3.0/2514=2, 2487/2.1=1, ~2534=1 HA SER 79 - QD1 LEU 68 lone 6 78 - 8 - 3.0/2514=2, 2487/2.1=1, ~2534=1 HA3 GLY 57 - QD1 LEU 68 lone 5 100 - 5 - 2487/2.1=2, 3.7/806=2 HA3 GLY 57 - QD1 LEU 368 lone 5 100 - 5 - 2487/2.1=2, 3.7/806=2 HB2 SER 79 - QD1 LEU 368 lone 3 78 - 4 - 3.6/2514=1 HB2 SER 79 - QD1 LEU 68 lone 3 78 - 3 - 3.6/2514=1 HA PRO 126 - QD1 LEU 368 lone 2 93 - 2 - HA PRO 126 - QD1 LEU 68 lone 2 93 - 2 - Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 6 out of 14 assignments used, quality = 0.87: HA PHE 47 + QD2 LEU 68 OK 54 100 - 54 - 1975/2.1=19, 3.7/2530=11...(11) HA PHE 47 + QD2 LEU 368 OK 54 100 - 54 - 1975/2.1=19, 3.7/2530=11...(11) HA3 GLY 57 + QD2 LEU 368 OK 13 97 - 13 - 3.7/2156=5, 3.7/2145=4...(4) HA3 GLY 57 + QD2 LEU 68 OK 13 97 - 13 - 3.7/2156=5, 3.7/2145=4...(4) HA SER 79 + QD2 LEU 368 OK 10 97 - 10 - 3.0/2534=2, 2486/2.1=2...(5) HA SER 79 + QD2 LEU 68 OK 10 97 - 10 - 3.0/2534=2, 2486/2.1=2...(5) HA VAL 77 - QD2 LEU 368 lone 8 98 - 8 - 2486/2.1=2 HA VAL 77 - QD2 LEU 68 lone 8 98 - 8 - 2486/2.1=2 HB2 SER 79 - QD2 LEU 368 lone 5 97 - 5 - 3.6/2534=2 HB2 SER 79 - QD2 LEU 68 lone 5 97 - 5 - 3.6/2534=2 HA PRO 126 - QD2 LEU 68 lone 3 100 - 3 - HA PRO 126 - QD2 LEU 368 lone 3 100 - 3 - HA PRO 109 - QD2 LEU 68 lone 1 63 - 1 - 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 = 0.74: HG2 GLN 71 + HA LEU 68 OK 23 99 - 24 - 4.9/2516=12, 2507/4.0=4...(6) HB3 ASP 120 + HA LEU 68 OK 18 100 - 18 - 1487/3.0=4, 1488/4.0=4...(5) HG2 GLN 71 + HA LEU 368 OK 16 99 - 16 - 4.9/2516=6, 2507/3.9=4...(5) HB3 ASP 120 + HA LEU 368 OK 16 100 - 16 - 1487/3.0=4, 1488/3.9=4...(4) HG2 GLN 64 + HA LEU 68 OK 15 96 - 15 - 2497/4.0=5, 2507/4.0=3...(5) HG2 GLN 64 + HA LEU 368 OK 14 96 - 15 - 2497/3.9=5, 2507/3.9=3...(5) HA ARG 44 + HA LEU 368 OK 10 85 - 12 - 2497/3.9=2, 2507/3.9=2 HA ARG 44 + HA LEU 68 OK 10 85 - 12 - 2497/4.0=2, 2507/4.0=2 QB PRO 40 - HA LEU 68 lone 4 78 - 6 - ~1563=1, 2.9/1555=1 QB PRO 40 - HA LEU 368 lone 4 78 - 5 - ~1563=1, 2.9/1555=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 87 100 - 88 - 2503=16, 2.1/2490=14...(33) HG LEU 65 - HB3 LEU 68 OK 12 99 - 13 - ~2505=3, 201/1.8=2...(5) HG LEU 65 - HB3 LEU 368 OK 12 99 - 13 - ~2505=3, 201/1.8=2...(4) ?HB3 LEU 73 - HB3 LEU 68 lone 8 100 - 8 - 1898/1.8=2, 196/3.0=2, 970/4.0=1 ?HB3 LEU 73 - HB3 LEU 368 lone 7 100 - 7 - 1898/1.8=2, 196/3.0=1, 970/4.0=1 QG2 VAL 119 - HB3 LEU 68 lone 4 93 - 4 - QG2 VAL 119 - HB3 LEU 368 lone 4 93 - 4 - 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 91 100 - 91 - 200/1.8=16, 2502=16...(34) ?HB3 LEU 73 - HB3 LEU 68 lone 8 100 - 8 - 971/4.0=3, 200/1.8=2, 195/3.0=2 ?HB3 LEU 73 - HB3 LEU 368 lone 8 100 - 8 - 971/4.0=3, 200/1.8=2, 195/3.0=2 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 89 98 - 91 - 2493=16, 3.1/2490=11...(37) HG3 PRO 58 - HB3 LEU 368 OK 21 73 - 28 - ~8263=6, ~8258=3...(13) HG3 PRO 58 - HB3 LEU 68 OK 21 73 - 28 - ~8263=6, ~8258=3...(13) HG3 MET 83 - HB3 LEU 368 poor 9 78 - 12 - ~1638=2, 3.3/1645=2, ~2944=1 HG3 MET 83 - HB3 LEU 68 poor 9 78 - 12 - ~1638=2, 3.3/1645=2, ~2944=1 HB VAL 77 - HB3 LEU 368 lone 5 83 - 6 - HB VAL 77 - HB3 LEU 68 lone 5 83 - 6 - QG GLU 53 - HB3 LEU 68 lone 2 85 - 3 - QG GLU 53 - HB3 LEU 368 lone 2 85 - 3 - HG2 PRO 98 - HB3 LEU 368 lone 1 90 - 1 - HG2 PRO 98 - HB3 LEU 68 lone 1 90 - 1 - HG3 GLU 41 - HB3 LEU 68 lone 1 76 - 1 - HG3 GLU 41 - HB3 LEU 368 lone 1 76 - 1 - 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 92 100 - 93 - 2.1/2490=17, 2.1/2489=15...(32) QG PRO 38 - HB3 LEU 68 OK 19 99 - 19 - 1527=3, 199/1.8=2...(8) QG PRO 38 - HB3 LEU 368 OK 19 99 - 19 - 1527=3, 199/1.8=2...(8) HB2 GLN 101 - HB3 LEU 368 lone 6 89 - 7 - 3535/4.0=1 HG3 GLN 101 - HB3 LEU 368 lone 6 95 - 7 - 4105/4.0=1 HB2 GLN 101 - HB3 LEU 68 lone 6 89 - 7 - HG3 GLN 101 - HB3 LEU 68 lone 6 95 - 6 - HB3 PRO 97 - HB3 LEU 368 lone 4 100 - 4 - HB3 PRO 97 - HB3 LEU 68 lone 4 100 - 4 - QB GLU 99 - HB3 LEU 368 lone 2 99 - 2 - QB GLU 99 - HB3 LEU 68 lone 2 99 - 2 - HB2 GLU 81 - HB3 LEU 368 lone 1 68 - 2 - HB2 GLU 81 - HB3 LEU 68 lone 1 68 - 2 - HB2 GLU 125 - HB3 LEU 368 lone 1 85 - 1 - HB2 GLU 125 - HB3 LEU 68 lone 1 85 - 1 - QB GLU 54 - HB3 LEU 68 lone 1 78 - 2 - QB GLU 54 - HB3 LEU 368 lone 1 78 - 2 - HB2 GLU 41 - HB3 LEU 68 lone 1 96 - 1 - HB2 GLU 41 - HB3 LEU 368 lone 1 96 - 1 - HB2 GLU 113 - HB3 LEU 68 lone 1 76 - 1 - HB2 GLU 113 - HB3 LEU 368 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 91 100 - 91 - 2491=16, 2490/3.1=11...(38) HB3 ARG 78 - HB2 LEU 368 lone 9 97 - 9 - HB3 ARG 78 - HB2 LEU 68 lone 9 97 - 9 - HB2 LEU 96 - HB2 LEU 368 poor 8 65 - 13 - 2494/3.0=1, 2502/3.1=1 HB2 LEU 96 - HB2 LEU 68 poor 8 65 - 12 - 2494/3.0=1, 2502/3.1=1 HB2 ARG 44 - HB2 LEU 368 lone 7 92 - 7 - HB2 ARG 44 - HB2 LEU 68 lone 7 92 - 7 - HG3 ARG 70 - HB2 LEU 68 lone 7 97 - 7 - 2494/3.0=1, 2503/3.1=1 HG3 ARG 70 - HB2 LEU 368 lone 6 97 - 6 - QB ALA 117 - HB2 LEU 368 lone 5 100 - 5 - QB ALA 117 - HB2 LEU 68 lone 5 100 - 5 - HB3 LYS 80 - HB2 LEU 368 lone 3 85 - 3 - HB3 LYS 80 - HB2 LEU 68 lone 3 85 - 3 - QG ARG 108 - HB2 LEU 368 lone 2 97 - 2 - 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 92 99 - 93 - 1.8/193=16, 3.1/196=15...(38) HG3 ARG 70 - HA LEU 68 OK 17 99 - 17 - 5.0/2516=9, 2596/4.8=3 HB2 LEU 96 - HA LEU 368 OK 14 78 - 18 - 914=2, 1.8/903=2...(8) HB2 LEU 96 - HA LEU 68 OK 14 78 - 18 - 914=2, 1.8/903=2...(7) HG3 ARG 70 - HA LEU 368 lone 10 99 - 10 - 5.0/2516=5 QB ALA 117 - HA LEU 368 lone 7 100 - 7 - 1693/3.0=2 HB3 ARG 78 - HA LEU 368 lone 7 99 - 7 - 2493/3.0=1 QB ALA 117 - HA LEU 68 lone 7 100 - 7 - 1693/3.0=1 HB3 ARG 78 - HA LEU 68 lone 7 99 - 7 - 2493/3.0=1 HB2 ARG 44 - HA LEU 368 lone 7 83 - 9 - 3.0/2488=2 HB2 ARG 44 - HA LEU 68 lone 7 83 - 8 - 3.0/2488=2 HB3 LYS 80 - HA LEU 368 lone 3 73 - 4 - ~2891=1 HB3 LYS 80 - HA LEU 68 lone 3 73 - 4 - ~2891=1 QG ARG 108 - HA LEU 368 lone 2 99 - 2 - QG ARG 108 - HA LEU 68 lone 2 99 - 2 - QB ALA 63 - HA LEU 68 lone 1 65 - 2 - QB ALA 63 - HA LEU 368 lone 1 65 - 1 - ?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): 6 out of 12 assignments used, quality = 0.94: HB3 PHE 47 + QD1 LEU 68 OK 68 89 - 76 - 3.0/1975=20, 2.4/306=16...(14) HB3 PHE 47 + QD1 LEU 368 OK 67 89 - 76 - 3.0/1975=20, 2.4/306=16...(14) HD3 ARG 66 + QD1 LEU 68 OK 13 93 - 14 - ~2504=3, 2508/2.1=2...(4) HB3 PHE 92 + QD1 LEU 68 OK 13 100 - 13 - 2.5/151=4, 2508/2.1=2 HB3 PHE 92 + QD1 LEU 368 OK 13 100 - 13 - 2.5/151=4, 2508/2.1=2 HD3 ARG 66 + QD1 LEU 368 OK 13 93 - 14 - ~2504=3, 2508/2.1=2...(4) HD2 ARG 78 - QD1 LEU 68 lone 9 97 - 9 - 2508/2.1=2, ~2792=1, 3.9/2502=1 HD2 ARG 78 - QD1 LEU 368 lone 9 97 - 9 - 2508/2.1=2, 3.9/2502=1 HB2 CYS 49 - QD1 LEU 368 poor 6 60 - 11 - 4.4/778=9 HB2 CYS 49 - QD1 LEU 68 poor 6 60 - 11 - 4.4/778=9 HE2 LYS 80 - QD1 LEU 368 lone 3 60 - 5 - HE2 LYS 80 - QD1 LEU 68 lone 3 60 - 5 - Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 8 out of 10 assignments used, quality = 0.91: HG2 GLN 64 + QD1 LEU 68 OK 40 99 - 40 - 1.8/2499=10, 3.5/2512=6...(10) HG2 GLN 64 + QD1 LEU 368 OK 39 99 - 40 - 1.8/2499=10, 3.5/2512=6...(10) HB3 ASP 120 + QD1 LEU 68 OK 23 100 - 23 - 1488/2.1=6, 1487/3.1=4...(5) HB3 ASP 120 + QD1 LEU 368 OK 22 100 - 22 - 1488/2.1=6, 1487/3.1=4...(5) HG2 GLN 71 + QD1 LEU 68 OK 21 95 - 22 - 2507/2.1=6, 2488/4.0=5...(6) HA ARG 44 + QD1 LEU 68 OK 19 93 - 21 - 2507/2.1=2, 2488/4.0=2...(7) HG2 GLN 71 + QD1 LEU 368 OK 19 95 - 20 - 2507/2.1=5, 2488/3.9=4...(5) HA ARG 44 + QD1 LEU 368 OK 19 93 - 21 - 2507/2.1=2, 2488/3.9=2...(7) QB PRO 40 - QD1 LEU 68 lone 3 89 - 3 - QB PRO 40 - QD1 LEU 368 lone 3 89 - 3 - Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 6 out of 10 assignments used, quality = 0.94: HB3 PHE 50 + QD1 LEU 368 OK 67 100 - 67 - 2.4/2510=22, 2009=17...(14) HB3 PHE 50 + QD1 LEU 68 OK 66 100 - 66 - 2.4/2510=22, 2009=17...(14) HB2 CYS 69 + QD1 LEU 68 OK 21 95 - 23 - 4.0/2515=13, 1.8/2499=7...(4) HB2 CYS 69 + QD1 LEU 368 OK 18 95 - 20 - 4.0/2515=11, 1.8/2499=6...(4) HG2 MET 83 + QD1 LEU 68 OK 13 85 - 15 - 2961/2.1=2, ~1638=2...(8) HG2 MET 83 + QD1 LEU 368 OK 12 85 - 14 - 2961/2.1=2, ~1638=2...(8) HD3 ARG 44 - QD1 LEU 68 lone 10 99 - 10 - 5.2/2497=2, 3.6/2502=1 HD3 ARG 44 - QD1 LEU 368 lone 10 99 - 10 - 5.2/2497=2, 3.6/2502=1 HB3 ASP 37 - QD1 LEU 68 lone 4 71 - 5 - 4.3/2485=3 HB3 ASP 37 - QD1 LEU 368 lone 4 71 - 5 - 4.3/2485=3 Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 4 out of 8 assignments used, quality = 0.67: HG3 GLN 64 + QD1 LEU 68 OK 31 90 - 34 - 1.8/2497=8, 3.5/2512=6...(9) HG3 GLN 64 + QD1 LEU 368 OK 31 90 - 34 - 1.8/2497=8, 3.5/2512=6...(9) HB3 CYS 69 + QD1 LEU 68 OK 19 97 - 20 - 4.0/2515=13, 1.8/2498=4...(4) HB3 CYS 69 + QD1 LEU 368 OK 17 97 - 17 - 4.0/2515=10, 1.8/2498=3...(4) HG2 GLN 59 - QD1 LEU 68 lone 8 100 - 8 - 3.5/2509=2, 2224/5.0=2...(5) HG2 GLN 59 - QD1 LEU 368 lone 7 100 - 7 - 3.5/2509=2, 5.0/2515=1 QB GLU 90 - QD1 LEU 368 lone 2 65 - 3 - ~1148=1 QB GLU 90 - QD1 LEU 68 lone 2 65 - 3 - ~1148=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 84 98 - 86 - 200=15, 1.8/2490=13...(34) HG3 PRO 58 - QD1 LEU 368 OK 24 73 - 32 - 2.3/8263=12, ~8258=4...(11) HG3 PRO 58 - QD1 LEU 68 OK 24 73 - 32 - 2.3/8263=12, ~8258=4...(11) HG3 MET 83 - QD1 LEU 68 lone 7 78 - 8 - ~2961=1, 1.8/2498=1, 2506/2.1=1 HG3 MET 83 - QD1 LEU 368 lone 7 78 - 8 - ~2961=1, 1.8/2498=1 QG GLU 53 - QD1 LEU 68 lone 3 85 - 4 - QG GLU 53 - QD1 LEU 368 lone 3 85 - 4 - HB VAL 77 - QD1 LEU 368 lone 3 83 - 4 - 3.0/2486=1 HB VAL 77 - QD1 LEU 68 lone 3 83 - 4 - 3.0/2486=1 HG2 PRO 98 - QD1 LEU 68 lone 1 90 - 1 - HG2 PRO 98 - QD1 LEU 368 lone 1 90 - 1 - HG3 GLU 41 - QD1 LEU 68 lone 0 76 - 1 - HG3 GLU 41 - QD1 LEU 368 lone 0 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 - 3.0/2490=9, 3.0/200=9...(21) QG PRO 38 - QD1 LEU 68 OK 13 99 - 13 - 2.0/2485=3, ~1518=2...(4) QG PRO 38 - QD1 LEU 368 OK 13 99 - 13 - 2.0/2485=2, ~1518=2...(4) HB2 GLN 101 - QD1 LEU 368 lone 4 89 - 4 - HG3 GLN 101 - QD1 LEU 368 lone 4 95 - 4 - HB2 GLN 101 - QD1 LEU 68 lone 4 89 - 4 - HG3 GLN 101 - QD1 LEU 68 lone 4 95 - 4 - HB3 PRO 97 - QD1 LEU 368 lone 2 100 - 2 - HB3 PRO 97 - QD1 LEU 68 lone 2 100 - 2 - HB2 GLU 125 - QD1 LEU 68 lone 1 85 - 1 - HB2 GLU 125 - QD1 LEU 368 lone 1 85 - 1 - QB GLU 99 - QD1 LEU 368 lone 1 99 - 1 - QB GLU 99 - QD1 LEU 68 lone 1 99 - 1 - HB2 GLU 41 - QD1 LEU 68 lone 1 96 - 1 - QB GLU 54 - QD1 LEU 68 lone 1 78 - 1 - QB GLU 54 - QD1 LEU 368 lone 1 78 - 1 - HB2 GLU 41 - QD1 LEU 368 lone 1 96 - 1 - QG PRO 126 - QD1 LEU 368 lone 1 63 - 1 - QG PRO 126 - QD1 LEU 68 lone 1 63 - 1 - HB2 GLU 81 - QD1 LEU 68 lone 1 68 - 1 - HB2 GLU 81 - QD1 LEU 368 lone 1 68 - 1 - HB2 GLU 113 - QD1 LEU 68 lone 0 76 - 1 - HB2 GLU 113 - QD1 LEU 368 lone 0 76 - 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 87 99 - 88 - 2490=18, 1.8/200=14...(34) HB2 LEU 96 - QD1 LEU 368 poor 10 78 - 13 - 3.8/2509=2, 1527/2.1=1 HB2 LEU 96 - QD1 LEU 68 poor 10 78 - 13 - 3.8/2509=2, 1527/2.1=1 HB3 ARG 78 - QD1 LEU 68 lone 7 99 - 7 - HB3 ARG 78 - QD1 LEU 368 lone 7 99 - 7 - HB2 ARG 44 - QD1 LEU 68 lone 7 83 - 9 - 3.0/2497=2 HB2 ARG 44 - QD1 LEU 368 lone 7 83 - 9 - 3.0/2497=2 HG3 ARG 70 - QD1 LEU 68 lone 6 99 - 6 - 2503/2.1=1, 2494/4.0=1 HG3 ARG 70 - QD1 LEU 368 lone 6 99 - 6 - 2503/2.1=1 QB ALA 117 - QD1 LEU 368 lone 5 100 - 5 - QB ALA 117 - QD1 LEU 68 lone 5 100 - 5 - QB ALA 63 - QD1 LEU 68 lone 3 65 - 5 - 3.5/2513=3 QB ALA 63 - QD1 LEU 368 lone 3 65 - 5 - 3.5/2513=3 QG ARG 108 - QD1 LEU 368 lone 2 99 - 2 - QG ARG 108 - QD1 LEU 68 lone 2 99 - 2 - HB3 LYS 80 - QD1 LEU 368 lone 2 73 - 3 - HB3 LYS 80 - QD1 LEU 68 lone 2 73 - 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 82 100 - 82 - 2489=14, 2490/2.1=12...(32) HG3 ARG 70 - QD2 LEU 68 lone 9 97 - 9 - 5.0/278=2, 2.5/2505=1 HG3 ARG 70 - QD2 LEU 368 lone 8 97 - 8 - 5.0/278=2, 2.5/2505=1 HB3 ARG 78 - QD2 LEU 68 lone 7 97 - 7 - HB3 ARG 78 - QD2 LEU 368 lone 7 97 - 7 - HB2 LEU 96 - QD2 LEU 368 lone 6 65 - 10 - 2502/2.1=1 HB2 LEU 96 - QD2 LEU 68 lone 6 65 - 10 - 2502/2.1=1 HB2 ARG 44 - QD2 LEU 68 lone 6 92 - 6 - 3.0/2507=1 HB2 ARG 44 - QD2 LEU 368 lone 6 92 - 6 - 3.0/2507=1 QB ALA 117 - QD2 LEU 368 lone 5 100 - 5 - QB ALA 117 - QD2 LEU 68 lone 5 100 - 5 - HB3 LYS 80 - QD2 LEU 368 lone 2 85 - 3 - HB3 LYS 80 - QD2 LEU 68 lone 2 85 - 3 - QG ARG 108 - QD2 LEU 68 lone 2 97 - 2 - QG ARG 108 - QD2 LEU 368 lone 2 97 - 2 - ?HB3 LEU 73 - QD2 LEU 368 lone 0 60 - 1 - ?HB3 LEU 73 - QD2 LEU 68 lone 0 60 - 1 - Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 4 out of 18 assignments used, quality = 0.48: QB ALA 43 + QD2 LEU 68 OK 17 87 - 20 - 1633=7, 2.1/1582=4, 1528/2.1=3 QB ALA 43 + QD2 LEU 368 OK 15 87 - 18 - 1633=6, 2.1/1582=3, 1528/2.1=3 QB ALA 95 + QD2 LEU 68 OK 15 81 - 18 - 8170/2.1=7, 1528/2.1=3...(5) QB ALA 95 + QD2 LEU 368 OK 14 81 - 17 - 8170/2.1=6, 1528/2.1=3...(5) QG ARG 66 - QD2 LEU 68 lone 8 100 - 8 - 4.0/956=2 QG ARG 66 - QD2 LEU 368 lone 8 100 - 8 - 4.0/956=2 HG12 ILE 100 - QD2 LEU 68 lone 4 93 - 5 - HG12 ILE 100 - QD2 LEU 368 lone 4 93 - 5 - QG ARG 74 - QD2 LEU 368 lone 2 100 - 2 - QG ARG 74 - QD2 LEU 68 lone 2 100 - 2 - HB3 LEU 122 - QD2 LEU 68 lone 2 78 - 3 - HB3 LEU 122 - QD2 LEU 368 lone 2 78 - 3 - QG ARG 48 - QD2 LEU 68 lone 1 65 - 2 - QG ARG 48 - QD2 LEU 368 lone 1 65 - 2 - HG LEU 45 - QD2 LEU 68 lone 1 73 - 1 - HG LEU 45 - QD2 LEU 368 lone 1 73 - 1 - ?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): 0 out of 26 assignments used, low quality = 0.33: HB2 LEU 65 - QD2 LEU 368 OK 18 100 - 18 - ~2378=4, 3.9/2535=2...(7) HB2 LEU 65 - QD2 LEU 68 OK 18 100 - 18 - ~2378=4, 3.9/2535=2...(7) QB ARG 46 - QD2 LEU 68 lone 6 71 - 9 - 3.4/2532=4, 4.0/2533=2 QB ARG 46 - QD2 LEU 368 lone 6 71 - 9 - 3.4/2532=4, 4.0/2533=2 QB ARG 70 - QD2 LEU 68 lone 3 60 - 5 - 4.0/278=2 QB ARG 70 - QD2 LEU 368 lone 3 60 - 4 - 4.0/278=2 HB3 GLN 101 - QD2 LEU 68 lone 3 100 - 3 - HB3 GLN 101 - QD2 LEU 368 lone 3 100 - 3 - HG LEU 122 - QD2 LEU 68 lone 1 92 - 1 - HG LEU 122 - QD2 LEU 368 lone 1 92 - 1 - HG LEU 118 - QD2 LEU 68 lone 1 92 - 1 - HG LEU 118 - QD2 LEU 368 lone 1 92 - 1 - HB2 GLU 53 - QD2 LEU 68 lone 1 73 - 1 - HB2 GLU 53 - QD2 LEU 368 lone 1 73 - 1 - HB2 LEU 93 - QD2 LEU 68 lone 1 85 - 1 - HB2 LEU 93 - QD2 LEU 368 lone 1 85 - 1 - HB3 GLU 125 - QD2 LEU 68 lone 1 93 - 1 - HB3 GLU 125 - QD2 LEU 368 lone 1 93 - 1 - HB2 ARG 74 - QD2 LEU 368 lone 1 63 - 1 - HB2 ARG 74 - QD2 LEU 68 lone 1 63 - 1 - HB3 GLU 81 - QD2 LEU 68 lone 1 97 - 1 - HB3 GLU 81 - QD2 LEU 368 lone 1 97 - 1 - HB VAL 104 - QD2 LEU 68 lone 1 90 - 1 - HB VAL 104 - QD2 LEU 368 lone 0 90 - 0 - QB ARG 123 - QD2 LEU 68 lone 0 73 - 1 - QB ARG 123 - QD2 LEU 368 lone 0 73 - 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 81 100 - 81 - 201=12, 3.0/196=11...(32) HG3 PRO 58 - QD2 LEU 368 OK 17 60 - 28 - ~8263=6, 2.3/8258=5...(9) HG3 PRO 58 - QD2 LEU 68 OK 17 60 - 28 - ~8263=6, 2.3/8258=5...(9) QB GLN 71 - QD2 LEU 68 poor 10 68 - 14 - 2.5/2507=3, 3.2/278=3...(5) QB GLN 71 - QD2 LEU 368 poor 9 68 - 13 - 2.5/2507=3, 3.2/278=3...(5) HB3 GLN 64 - QD2 LEU 68 poor 9 68 - 13 - ~2499=3, 4.3/2535=3...(4) HB3 GLN 64 - QD2 LEU 368 poor 9 68 - 13 - 4.3/2535=3, ~2499=3...(4) HG3 MET 83 - QD2 LEU 68 lone 8 89 - 9 - 1.8/2961=1, 5.0/1075=1 HG3 MET 83 - QD2 LEU 368 lone 8 89 - 9 - 1.8/2961=1, 5.0/1075=1 QG GLU 53 - QD2 LEU 68 lone 4 93 - 4 - QG GLU 53 - QD2 LEU 368 lone 4 93 - 4 - HB VAL 77 - QD2 LEU 368 lone 2 71 - 3 - HB VAL 77 - QD2 LEU 68 lone 2 71 - 3 - QG GLU 90 - QD2 LEU 368 lone 1 65 - 2 - QG GLU 90 - QD2 LEU 68 lone 1 65 - 2 - HG2 PRO 98 - QD2 LEU 68 lone 1 81 - 1 - HG2 PRO 98 - QD2 LEU 368 lone 1 81 - 1 - HG3 GLU 41 - QD2 LEU 68 lone 0 63 - 1 - HG3 GLU 41 - QD2 LEU 368 lone 0 63 - 1 - Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.35 A): 8 out of 8 assignments used, quality = 0.82: HG2 GLN 71 + QD2 LEU 68 OK 25 100 - 25 - 3.5/281=5, 2488/4.0=4...(7) HG2 GLN 71 + QD2 LEU 368 OK 23 100 - 23 - 3.5/281=4, 3.5/282=4...(7) HB3 ASP 120 + QD2 LEU 68 OK 22 92 - 24 - 1488=6, 1.8/1491=4...(7) HB3 ASP 120 + QD2 LEU 368 OK 22 92 - 24 - 1488=6, 1.8/1491=4...(6) HG2 GLN 64 + QD2 LEU 68 OK 19 78 - 24 - ~2499=6, 2497/2.1=5...(7) HG2 GLN 64 + QD2 LEU 368 OK 19 78 - 24 - ~2499=6, 2497/2.1=5...(7) HA ARG 44 + QD2 LEU 68 OK 11 60 - 18 - 4.9/1633=6, 2497/2.1=2 HA ARG 44 + QD2 LEU 368 OK 10 60 - 17 - 4.9/1633=5, 2497/2.1=2 Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 2 out of 14 assignments used, quality = 0.73: HB3 PHE 47 + QD2 LEU 68 OK 48 65 - 73 - 2.4/2530=15, ~306=12...(15) HB3 PHE 47 + QD2 LEU 368 OK 47 65 - 73 - 2.4/2530=15, ~306=12...(16) HB3 PHE 92 - QD2 LEU 68 poor 10 97 - 10 - ~151=3, ~2509=2, 2496/2.1=2 HB3 PHE 92 - QD2 LEU 368 poor 10 97 - 10 - ~151=3, ~2509=2, 2496/2.1=2 HD3 ARG 66 - QD2 LEU 68 poor 8 73 - 11 - 2.5/2504=4, 2496/2.1=2, ~1528=1 HD3 ARG 66 - QD2 LEU 368 poor 8 73 - 11 - 2.5/2504=4, 2496/2.1=2, ~1528=1 HD2 ARG 78 - QD2 LEU 68 lone 8 100 - 8 - 2496/2.1=1 HD2 ARG 78 - QD2 LEU 368 lone 8 100 - 8 - 2496/2.1=1 HD2 ARG 66 - QD2 LEU 68 poor 7 65 - 10 - 2.5/2504=4, ~2496=1, ~1528=1 HD2 ARG 66 - QD2 LEU 368 poor 7 65 - 10 - 2.5/2504=4, ~2496=1, ~1528=1 HE2 LYS 80 - QD2 LEU 368 lone 4 85 - 5 - HE2 LYS 80 - QD2 LEU 68 lone 4 85 - 5 - HB2 CYS 49 - QD2 LEU 368 lone 2 85 - 2 - HB2 CYS 49 - QD2 LEU 68 lone 2 85 - 2 - Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 8 out of 12 assignments used, quality = 0.83: H PHE 50 + QD1 LEU 368 OK 35 83 - 42 - 4.5/2510=13, 778=11...(7) H PHE 50 + QD1 LEU 68 OK 34 83 - 42 - 4.5/2510=13, 778=11...(7) H LEU 96 + QD1 LEU 68 OK 19 83 - 23 - 3.6/8170=10, 1184/2.1=2...(5) H LEU 96 + QD1 LEU 368 OK 18 83 - 22 - 3.6/8170=8, 1184/2.1=2...(5) QD PHE 92 + QD1 LEU 68 OK 15 100 - 15 - 151=5, 2.5/2496=2...(6) QD PHE 92 + QD1 LEU 368 OK 15 100 - 15 - 151=5, 2.5/2496=2...(6) HE22 GLN 59 + QD1 LEU 68 OK 10 100 - 10 - 855/3.1=2, 3.5/2499=2, ~2533=1 HE22 GLN 59 + QD1 LEU 368 OK 10 100 - 10 - 855/3.1=2, 3.5/2499=2, ~2533=1 HZ PHE 92 - QD1 LEU 368 lone 7 76 - 9 - 3.8/151=3, 168/8263=2 HZ PHE 92 - QD1 LEU 68 lone 7 76 - 9 - 3.8/151=3, 168/8263=2 HE22 GLN 107 - QD1 LEU 68 lone 1 92 - 1 - HE22 GLN 107 - QD1 LEU 368 lone 1 92 - 1 - Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.79: QD PHE 50 + QD1 LEU 368 OK 54 100 - 54 - 279=17, 2.2/269=10...(14) QD PHE 50 + QD1 LEU 68 OK 54 100 - 54 - 279=17, 2.2/269=10...(14) HD2 HIS 51 - QD1 LEU 68 lone 2 87 - 2 - HD2 HIS 51 - QD1 LEU 368 lone 2 87 - 2 - Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 4 out of 6 assignments used, quality = 0.89: QE PHE 50 + QD1 LEU 368 OK 44 83 - 53 - 2.2/2510=18, 269=14...(12) QE PHE 50 + QD1 LEU 68 OK 44 83 - 53 - 2.2/2510=18, 269=13...(13) QD PHE 47 + QD1 LEU 68 OK 42 65 - 65 - 306=11, 3.7/1975=11...(20) QD PHE 47 + QD1 LEU 368 OK 41 65 - 63 - 306=11, 3.7/1975=11...(20) HE21 GLN 105 - QD1 LEU 68 lone 7 93 - 7 - 200/5.0=2, ~1229=1 HE21 GLN 105 - QD1 LEU 368 lone 4 93 - 5 - Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.66 A): 4 out of 6 assignments used, quality = 0.87: H PHE 47 + QD1 LEU 68 OK 46 99 - 47 - 2.9/1975=18, 4.6/306=10...(8) H PHE 47 + QD1 LEU 368 OK 46 99 - 47 - 2.9/1975=18, 4.6/306=10...(8) HE21 GLN 64 + QD1 LEU 368 OK 33 99 - 33 - 3.5/2499=8, 1.7/929=6...(9) HE21 GLN 64 + QD1 LEU 68 OK 33 99 - 33 - 3.5/2499=8, 1.7/929=6...(9) H LEU 122 - QD1 LEU 68 lone 2 95 - 2 - H LEU 122 - QD1 LEU 368 lone 2 95 - 2 - Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 2 out of 8 assignments used, quality = 0.46: H GLN 64 + QD1 LEU 68 OK 27 97 - 27 - 4.8/2499=8, 4.8/2497=6...(5) H GLN 64 + QD1 LEU 368 OK 27 97 - 27 - 4.8/2499=8, 4.8/2497=6...(5) H LEU 62 - QD1 LEU 68 lone 10 100 - 10 - 175/5.0=2 H LEU 93 - QD1 LEU 68 lone 9 92 - 10 - 4.6/151=3, 4.6/2496=2 H LEU 45 - QD1 LEU 68 lone 9 99 - 9 - 3.6/2497=3 H LEU 93 - QD1 LEU 368 lone 9 92 - 10 - 4.6/151=3, 4.6/2496=2 H LEU 45 - QD1 LEU 368 lone 9 99 - 9 - 3.6/2497=3 H LEU 62 - QD1 LEU 368 lone 8 100 - 8 - 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 88 93 - 94 - 4.5=84, 3.0/195=17...(12) H LEU 68 + QD1 LEU 368 OK 79 93 - 84 - 971=17, 3.0/195=16...(20) H SER 79 - QD1 LEU 368 OK 15 93 - 16 - 2534/2.1=3, 2528/2.1=2...(6) H SER 79 - QD1 LEU 68 OK 15 93 - 16 - 2534/2.1=3, 2528/2.1=2...(6) H ALA 116 - QD1 LEU 68 OK 13 81 - 16 - 3.0/2485=2, 971=2...(7) H ALA 116 - QD1 LEU 368 OK 12 81 - 15 - 3.0/2485=2, 971=2...(7) H LEU 89 - QD1 LEU 368 lone 7 85 - 8 - 2534/2.1=1, 3.0/2485=1 H LEU 89 - QD1 LEU 68 lone 7 85 - 8 - 2534/2.1=1, 3.0/2485=1 Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.05 A): 4 out of 8 assignments used, quality = 0.92: H CYS 69 + QD1 LEU 68 OK 75 98 - 76 - 5.0=55, 3.6/195=14...(14) H CYS 69 + QD1 LEU 368 OK 61 98 - 62 - 3.6/195=13, 4.2/2490=10...(14) H GLY 39 + QD1 LEU 68 OK 13 85 - 15 - 2529/2.1=2, 2526/3.1=2...(6) H GLY 39 + QD1 LEU 368 OK 13 85 - 15 - 2529/2.1=2, 2526/3.1=2...(6) H GLU 60 - QD1 LEU 68 lone 8 85 - 9 - 5.0/2499=1 H GLU 60 - QD1 LEU 368 lone 7 85 - 8 - H GLN 105 - QD1 LEU 68 lone 5 83 - 6 - H GLN 105 - QD1 LEU 368 lone 5 83 - 6 - Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 0 out of 4 assignments used, low quality = 0.30: H GLN 71 - HA LEU 68 OK 21 100 - 22 - 2481/4.8=5, 278/4.0=5...(6) H GLN 71 - HA LEU 368 OK 11 100 - 11 - 278/3.9=4, 4.9/2488=3...(4) H TYR 52 - HA LEU 68 lone 4 95 - 5 - 794/3.7=1 H TYR 52 - HA LEU 368 lone 3 95 - 3 - 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 74 99 - 75 - 4.5/196=11, 4.5/195=11...(18) H ALA 116 - HA LEU 68 OK 11 92 - 12 - 2514/4.0=1, 2521/3.0=1...(4) H ALA 116 - HA LEU 368 OK 11 92 - 11 - 2514/3.9=1, 2521/3.0=1...(4) H SER 79 - HA LEU 368 poor 9 83 - 10 - 2525/3.0=2, 2534/3.9=2...(5) H LEU 89 - HA LEU 368 lone 8 95 - 9 - 4.1/3151=2 H SER 79 - HA LEU 68 lone 8 83 - 10 - 2525/3.0=2, 2534/4.0=2...(5) H LEU 89 - HA LEU 68 lone 8 95 - 8 - 4.1/3151=2 H GLN 101 - HA LEU 368 lone 3 73 - 4 - H GLN 101 - HA LEU 68 lone 3 73 - 4 - 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 60 100 - 61 - 4.2/193=10, 5.0/196=10...(12) H GLY 39 - HA LEU 68 OK 18 99 - 18 - 639=3, 2522/3.0=2...(7) H GLY 39 - HA LEU 368 OK 18 99 - 18 - 639=3, 2522/3.0=2...(7) H GLU 60 - HA LEU 68 lone 8 99 - 8 - 959/3.0=2 H GLU 60 - HA LEU 368 lone 7 99 - 7 - 959/3.0=2 H GLN 105 - HA LEU 68 lone 6 99 - 6 - 959/3.0=1 H GLN 105 - HA LEU 368 lone 6 99 - 6 - 959/3.0=1 Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.95: QD PHE 47 + HB2 LEU 68 OK 78 100 - 78 - 301=19, 306/3.1=18...(17) QD PHE 47 + HB2 LEU 368 OK 78 100 - 78 - 301=19, 306/3.1=18...(18) HE21 GLN 105 - HB2 LEU 68 OK 11 93 - 12 - 200/4.2=4, 2523/1.8=3...(4) HE21 GLN 105 - HB2 LEU 368 OK 10 93 - 11 - 200/4.6=3, 2523/1.8=2...(4) Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.15 A): 2 out of 12 assignments used, quality = 0.90: QE PHE 47 + HB2 LEU 68 OK 69 97 - 71 - 2.2/2519=18, ~2523=14...(14) QE PHE 47 + HB2 LEU 368 OK 69 97 - 71 - 2.2/2519=18, ~2523=14...(15) HZ2 TRP 72 - HB2 LEU 68 OK 18 99 - 18 - 139/3.0=4, 2524/1.8=3...(5) HZ2 TRP 72 - HB2 LEU 368 OK 18 99 - 18 - 139/3.0=4, 2524/1.8=3...(5) H GLU 67 - HB2 LEU 368 OK 16 60 - 28 - 4.6/2521=10, 217/4.0=5...(7) H GLU 67 - HB2 LEU 68 OK 15 60 - 24 - 217/4.0=9, ~2464=4...(6) H ILE 100 - HB2 LEU 368 lone 7 100 - 7 - 2524/1.8=1, 2531/3.1=1 H ILE 100 - HB2 LEU 68 lone 7 100 - 7 - 2524/1.8=1, 2531/3.1=1 H TRP 72 - HB2 LEU 68 lone 5 95 - 6 - 2531/3.1=1, 2524/1.8=1 H TRP 72 - HB2 LEU 368 lone 5 95 - 6 - 2531/3.1=1, 2524/1.8=1 H ARG 103 - HB2 LEU 368 lone 5 100 - 4 - H ARG 103 - HB2 LEU 68 lone 4 100 - 4 - 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=15, 971/3.1=14...(21) H SER 79 - HB2 LEU 368 OK 14 83 - 17 - 2525/1.8=3, 2534/3.1=2...(5) H SER 79 - HB2 LEU 68 OK 14 83 - 17 - 2525/1.8=3, 2534/3.1=2...(5) H ALA 116 - HB2 LEU 368 OK 11 92 - 12 - 2514/3.1=2, 2525/1.8=2...(6) H ALA 116 - HB2 LEU 68 OK 11 92 - 12 - 2514/3.1=2, 2525/1.8=2...(6) H LEU 89 - HB2 LEU 368 lone 7 95 - 8 - 2517/3.0=1, 2525/1.8=1 H LEU 89 - HB2 LEU 68 lone 7 95 - 7 - 2517/3.0=1 H GLN 101 - HB2 LEU 368 lone 3 73 - 4 - H GLN 101 - HB2 LEU 68 lone 3 73 - 4 - 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 - 4.2=100 H CYS 69 + HB2 LEU 368 OK 67 100 - 68 - 3.6/193=13, 2526/1.8=11...(14) H GLY 39 - HB2 LEU 368 OK 18 99 - 18 - 2526/1.8=3, 2518/3.0=3...(7) H GLY 39 - HB2 LEU 68 OK 17 99 - 17 - 2526/1.8=3, 2518/3.0=3...(7) H GLU 60 - HB2 LEU 68 lone 7 99 - 7 - 959/4.0=1, 2515/3.1=1...(4) H GLU 60 - HB2 LEU 368 lone 7 99 - 7 - 959/4.0=1, 2515/3.1=1 H GLN 105 - HB2 LEU 68 lone 7 99 - 7 - 2526/1.8=1 H GLN 105 - HB2 LEU 368 lone 7 99 - 7 - 2526/1.8=1 Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 3 out of 4 assignments used, quality = 0.93: QD PHE 47 + HB3 LEU 68 OK 72 100 - 73 - 301/1.8=18, 306/3.1=18...(16) QD PHE 47 + HB3 LEU 368 OK 72 100 - 72 - 301/1.8=18, 306/3.1=17...(17) HE21 GLN 105 + HB3 LEU 68 OK 11 93 - 11 - 200/4.2=4, 2519/1.8=3...(4) HE21 GLN 105 - HB3 LEU 368 poor 10 93 - 10 - 200/4.6=3, 2519/1.8=2...(4) Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 4 out of 10 assignments used, quality = 0.92: QE PHE 47 + HB3 LEU 68 OK 66 90 - 73 - 2.2/2523=18, ~301=14...(13) QE PHE 47 + HB3 LEU 368 OK 65 90 - 73 - 2.2/2523=18, ~301=14...(14) HZ2 TRP 72 + HB3 LEU 68 OK 16 96 - 17 - 139/3.0=4, 2520/1.8=3...(5) HZ2 TRP 72 + HB3 LEU 368 OK 16 96 - 17 - 139/3.0=4, 2520/1.8=3...(5) H ILE 100 - HB3 LEU 68 lone 6 98 - 6 - 2520/1.8=1 H ILE 100 - HB3 LEU 368 lone 6 98 - 6 - 2520/1.8=1 H TRP 72 - HB3 LEU 68 lone 5 99 - 5 - 2531/3.1=1 H TRP 72 - HB3 LEU 368 lone 5 99 - 5 - 2531/3.1=1 H ARG 103 - HB3 LEU 368 lone 4 100 - 4 - H ARG 103 - HB3 LEU 68 lone 4 100 - 4 - 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=14, 2521/1.8=14...(21) H SER 79 - HB3 LEU 368 OK 20 93 - 21 - 1035=3, 2534/3.1=3...(7) H SER 79 - HB3 LEU 68 OK 20 93 - 21 - 1035=3, 2534/3.1=3...(7) H ALA 116 - HB3 LEU 68 OK 12 81 - 15 - 2514/3.1=2, 2521/1.8=2...(7) H ALA 116 - HB3 LEU 368 OK 12 81 - 15 - 2514/3.1=2, 2521/1.8=2...(7) H LEU 89 - HB3 LEU 368 lone 7 85 - 8 - 2517/3.0=1, 2521/1.8=1...(4) H LEU 89 - HB3 LEU 68 lone 7 85 - 8 - 2517/3.0=1, 2521/1.8=1...(4) 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 - 4.2=100 H CYS 69 + HB3 LEU 368 OK 67 100 - 67 - 2522/1.8=11, 2515/3.1=11...(13) H GLY 39 - HB3 LEU 68 OK 18 95 - 18 - 2522/1.8=3, 2518/3.0=3...(7) H GLY 39 - HB3 LEU 368 OK 18 95 - 19 - 2522/1.8=3, 2518/3.0=3...(7) H GLU 60 - HB3 LEU 68 lone 7 95 - 7 - 2515/3.1=1, 959/4.0=1...(4) H GLN 105 - HB3 LEU 68 lone 7 93 - 7 - 2522/1.8=1 H GLU 60 - HB3 LEU 368 lone 7 95 - 7 - 959/4.0=1, 2515/3.1=1...(4) H GLN 105 - HB3 LEU 368 lone 7 93 - 7 - 2522/1.8=1 Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.32 A): 4 out of 20 assignments used, quality = 0.91: QE PHE 47 + HG LEU 68 OK 55 83 - 67 - ~306=17, ~2530=15...(11) QE PHE 47 + HG LEU 368 OK 55 83 - 67 - ~306=17, ~2530=14...(12) H GLU 67 + HG LEU 368 OK 32 99 - 32 - 4.6/2528=10, 217/4.8=7...(6) H GLU 67 + HG LEU 68 OK 30 99 - 30 - 217/5.0=13, 956/2.1=6...(6) HH2 TRP 72 - QG PRO 338 lone 9 97 - 9 - 120/3.5=3, 202/2.2=2...(4) HH2 TRP 72 - QG PRO 38 lone 9 97 - 9 - 120/3.5=3, 202/2.2=2...(4) HH2 TRP 72 - HG LEU 368 lone 8 96 - 8 - ~2524=2, ~2531=2...(4) HH2 TRP 72 - HG LEU 68 lone 8 96 - 8 - ~2524=2, ~2531=2...(4) HZ2 TRP 72 - HG LEU 68 poor 8 74 - 11 - 139/3.7=3, 2531/2.1=2, ~256=1 HZ2 TRP 72 - HG LEU 368 poor 8 74 - 10 - 139/4.3=3, 2531/2.1=1, ~256=1 HZ2 TRP 72 - QG PRO 338 lone 7 76 - 9 - 121/3.5=2, ~120=2...(5) HZ2 TRP 72 - QG PRO 38 lone 7 76 - 9 - 121/3.5=2, ~120=2...(5) QE PHE 47 - QG PRO 338 lone 4 85 - 4 - QE PHE 47 - QG PRO 38 lone 4 85 - 4 - H ILE 100 - HG LEU 368 lone 4 66 - 5 - H ILE 100 - HG LEU 68 lone 4 66 - 5 - H GLU 67 - QG PRO 338 lone 3 100 - 3 - 4.6/2528=1 H GLU 67 - QG PRO 38 lone 3 100 - 3 - 4.6/2528=1 H ILE 100 - QG PRO 38 lone 2 68 - 2 - H ILE 100 - QG PRO 338 lone 2 68 - 2 - Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.03 A): 4 out of 16 assignments used, quality = 0.89: H LEU 68 + HG LEU 68 OK 64 83 - 77 - 5.0=54, 2534/2.1=14...(13) H LEU 68 + HG LEU 368 OK 61 83 - 74 - 2534/2.1=13, 971/2.1=12...(19) H SER 79 + HG LEU 68 OK 11 97 - 12 - 2534/2.1=3, 2514/2.1=2...(4) H SER 79 + HG LEU 368 OK 11 97 - 12 - 2534/2.1=3, 2514/2.1=2...(4) H LEU 68 - QG PRO 338 lone 8 85 - 9 - 4.0/2492=2, 4.0/199=1...(4) H LEU 68 - QG PRO 38 lone 8 85 - 9 - 4.0/2492=2, 4.0/199=1...(4) H ALA 116 - HG LEU 68 poor 7 66 - 10 - 2514/2.1=2, 2534/2.1=2...(6) H ALA 116 - HG LEU 368 lone 7 66 - 10 - 2514/2.1=2, 2534/2.1=2...(5) H LEU 89 - HG LEU 68 lone 5 71 - 6 - 2534/2.1=1 H LEU 89 - HG LEU 368 lone 5 71 - 6 - 2534/2.1=1 H ALA 116 - QG PRO 338 lone 4 68 - 5 - H ALA 116 - QG PRO 38 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): 6 out of 16 assignments used, quality = 0.95: H GLY 39 + QG PRO 38 OK 59 85 - 69 - 4.8=55, 3.5/3=12...(11) H CYS 69 + HG LEU 368 OK 54 97 - 56 - 2515/2.1=11, 2535/2.1=9...(11) H GLY 39 + QG PRO 338 OK 41 85 - 48 - 3.5/3=11, 1534/2.0=11...(12) H CYS 69 + HG LEU 68 OK 35 97 - 37 - 2515/2.1=13, 2535/2.1=12...(5) H GLY 39 + HG LEU 68 OK 14 83 - 17 - 2515/2.1=2, 645=2...(7) H GLY 39 + HG LEU 368 OK 14 83 - 17 - 2515/2.1=2, 645=2...(8) H CYS 69 - QG PRO 338 lone 7 98 - 8 - 4.2/2492=1, 4.2/199=1...(4) H CYS 69 - QG PRO 38 lone 7 98 - 7 - 4.2/2492=1, 4.2/199=1...(4) H GLU 60 - HG LEU 68 lone 5 83 - 5 - 2515/2.1=1 H GLU 60 - HG LEU 368 lone 5 83 - 5 - 2515/2.1=1 H GLN 105 - HG LEU 68 lone 4 81 - 5 - H GLN 105 - HG LEU 368 lone 4 81 - 5 - H GLN 105 - QG PRO 338 lone 1 83 - 2 - H GLN 105 - QG PRO 38 lone 1 83 - 2 - H GLU 60 - QG PRO 338 lone 1 85 - 1 - H GLU 60 - QG PRO 38 lone 1 85 - 1 - 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 68 OK 79 100 - 79 - 306/2.1=20, 301/3.1=14...(18) QD PHE 47 + QD2 LEU 368 OK 77 100 - 77 - 306/2.1=20, 301/3.1=14...(18) HE21 GLN 105 - QD2 LEU 68 OK 11 98 - 11 - 200/5.0=3, 2523/3.1=2...(4) HE21 GLN 105 - QD2 LEU 368 lone 8 98 - 8 - 2523/3.1=2, 2519/3.1=2, ~1229=1 Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 3 out of 12 assignments used, quality = 0.94: QE PHE 47 + QD2 LEU 68 OK 73 100 - 73 - 2.2/2530=16, ~306=13...(19) QE PHE 47 + QD2 LEU 368 OK 71 100 - 71 - 2.2/2530=16, ~306=13...(19) H GLU 67 + QD2 LEU 68 OK 28 76 - 37 - 4.6/2534=10, 3.3/2463=5...(10) H GLU 67 - QD2 LEU 368 OK 27 76 - 36 - 4.6/2534=9, 956=5...(10) HZ2 TRP 72 - QD2 LEU 68 OK 17 100 - 17 - 139/4.0=3, 2524/3.1=2...(5) HZ2 TRP 72 - QD2 LEU 368 OK 16 100 - 16 - 139/3.9=3, 2524/3.1=2...(4) H TRP 72 - QD2 LEU 68 OK 11 85 - 13 - 4.6/278=4, 3.9/2506=1, 5.7/208=1 H TRP 72 - QD2 LEU 368 OK 10 85 - 12 - 4.6/278=4, 3.9/2506=1, 5.7/208=1 H ILE 100 - QD2 LEU 68 lone 8 100 - 8 - 4.6/2504=1 H ILE 100 - QD2 LEU 368 lone 7 100 - 7 - 4.6/2504=1 H ARG 103 - QD2 LEU 68 lone 5 99 - 5 - H ARG 103 - QD2 LEU 368 lone 4 99 - 4 - Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 4.72 A): 0 out of 4 assignments used, low quality = 0.37: H ARG 46 - QD2 LEU 68 OK 21 89 - 24 - 668=8, 4.6/2533=5...(7) H ARG 46 - QD2 LEU 368 OK 21 89 - 24 - 668=8, 4.6/2533=5...(7) H LEU 87 - QD2 LEU 68 lone 4 98 - 4 - 366/4.5=1 H LEU 87 - QD2 LEU 368 lone 4 98 - 4 - 366/4.8=1 Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 10 out of 14 assignments used, quality = 0.94: H PHE 47 + QD2 LEU 68 OK 53 90 - 59 - ~1975=12, 4.6/2530=11...(12) H PHE 47 + QD2 LEU 368 OK 53 90 - 59 - ~1975=12, 4.6/2530=11...(12) HE21 GLN 64 + QD2 LEU 368 OK 18 87 - 21 - 920/2.1=5, ~929=5...(5) HE21 GLN 64 + QD2 LEU 68 OK 18 87 - 20 - 920/2.1=5, ~929=5...(5) H ALA 95 + QD2 LEU 68 OK 17 83 - 21 - ~8170=9, 2.9/2504=7...(4) H ALA 95 + QD2 LEU 368 OK 16 83 - 19 - ~8170=8, 2.9/2504=6...(4) H GLY 57 + QD2 LEU 68 OK 13 87 - 15 - 4.8/2156=4, 4.8/2145=4 H GLY 57 + QD2 LEU 368 OK 13 87 - 15 - 4.8/2156=4, 4.8/2145=4 HE21 GLN 59 + QD2 LEU 368 OK 11 90 - 12 - 6.9/841=2, ~855=2...(5) HE21 GLN 59 + QD2 LEU 68 OK 10 90 - 11 - 6.9/841=2, ~2509=2, ~855=2 HE21 GLN 101 - QD2 LEU 368 lone 4 95 - 5 - 4.5/2505=1 HE21 GLN 101 - QD2 LEU 68 lone 4 95 - 5 - 4.5/2505=1 H LEU 122 - QD2 LEU 68 lone 4 97 - 5 - H LEU 122 - QD2 LEU 368 lone 4 97 - 5 - Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 3.86 A): 4 out of 8 assignments used, quality = 0.91: H LEU 68 + QD2 LEU 68 OK 69 85 - 82 - 4.5=62, 3.0/196=14...(12) H LEU 68 + QD2 LEU 368 OK 63 85 - 74 - 3.0/196=15, 971/2.1=11...(20) H SER 79 + QD2 LEU 368 OK 13 98 - 13 - 2514/2.1=2, 2528/2.1=2...(5) H SER 79 + QD2 LEU 68 OK 13 98 - 13 - 2514/2.1=2, 2528/2.1=2...(5) H ALA 116 - QD2 LEU 68 poor 8 68 - 12 - 2514/2.1=2, 980=1...(4) H ALA 116 - QD2 LEU 368 poor 8 68 - 12 - 2514/2.1=2, 980=1...(4) H LEU 89 - QD2 LEU 368 lone 5 73 - 7 - H LEU 89 - QD2 LEU 68 lone 5 73 - 7 - Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 4 out of 6 assignments used, quality = 0.87: H CYS 69 + QD2 LEU 68 OK 56 83 - 68 - 5.0=46, 2515/2.1=12...(7) H CYS 69 + QD2 LEU 368 OK 44 83 - 53 - 3.6/196=12, 2515/2.1=10...(11) H LEU 65 + QD2 LEU 368 OK 27 83 - 33 - ~2378=8, 3.9/2505=7...(10) H LEU 65 + QD2 LEU 68 OK 27 83 - 32 - ~2378=8, 3.9/2505=7...(9) HE ARG 44 - QD2 LEU 68 lone 2 73 - 3 - HE ARG 44 - QD2 LEU 368 lone 2 73 - 3 - 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=17, 3.9/2537=13...(11) HB2 TRP 72 + HA CYS 69 OK 43 81 - 54 - 1.8/2553=16, 3.9/2537=13...(12) HB2 PHE 47 + HA CYS 69 OK 21 65 - 32 - ~200=7, ~2542=7, ~2547=7...(6) HB2 PHE 47 + HA CYS 369 OK 20 65 - 31 - ~2542=7, ~2547=7, ~200=7...(6) HD2 ARG 108 - HA CYS 369 lone 3 60 - 4 - 3656/3.6=1 HD2 ARG 108 - HA CYS 69 lone 2 60 - 4 - 3656/3.6=1 QD ARG 123 - HA CYS 69 lone 1 78 - 1 - QD ARG 123 - HA CYS 369 lone 1 78 - 1 - Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 0 out of 2 assignments used, low quality = 0.44: HD1 TRP 72 - HA CYS 369 OK 25 63 - 40 - 3.9/2553=12, 3.9/2536=9...(9) HD1 TRP 72 - HA CYS 69 OK 25 63 - 39 - 3.9/2553=12, 3.9/2536=9...(9) 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 69 OK 59 97 - 61 - 91/3.0=10, 2.2/285=10...(16) QE PHE 47 + HA CYS 369 OK 59 97 - 61 - 91/3.0=10, 2.2/285=10...(16) HZ2 TRP 72 + HA CYS 369 OK 48 99 - 49 - 5.0/2537=10, 4.3/213=8...(15) HZ2 TRP 72 + HA CYS 69 OK 47 99 - 47 - 5.0/2537=9, 5.0/123=8...(16) H TRP 72 + HA CYS 369 OK 47 95 - 50 - 247=15, 4.1/2553=11...(14) H TRP 72 + HA CYS 69 OK 46 95 - 48 - 247=14, 4.1/2553=10...(14) H GLU 67 - HA CYS 69 OK 11 60 - 19 - 199/3.0=3, 949=3...(6) H GLU 67 - HA CYS 369 OK 11 60 - 19 - 199/3.0=3, 949=3...(6) H ARG 103 - HA CYS 369 lone 8 100 - 8 - 247=2, 4.6/2539=1, 246/2.9=1 H ARG 103 - HA CYS 69 lone 8 100 - 8 - 247=2, 4.6/2539=1, 246/3.0=1 H ILE 100 - HA CYS 369 lone 7 100 - 7 - 247=1, 246/2.9=1 H ILE 100 - HA CYS 69 lone 7 100 - 7 - 247=1 Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 6 out of 12 assignments used, quality = 0.95: H ARG 70 + HA CYS 69 OK 78 78 - 100 - 3.6=100 H ARG 70 + HA CYS 369 OK 33 78 - 43 - 4.6/208=9, 4.6/205=9...(11) H LEU 73 + HA CYS 369 OK 32 99 - 32 - 4.5/2553=10, 4.5/2536=7...(8) H LEU 73 + HA CYS 69 OK 31 99 - 32 - 4.5/2553=10, 4.5/2536=7...(8) H VAL 104 + HA CYS 369 OK 13 87 - 15 - 198/3.0=3, 2551/2.9=2...(7) H VAL 104 + HA CYS 69 OK 13 87 - 15 - 198/3.0=3, 2551/3.0=2...(6) H GLY 121 - HA CYS 69 lone 5 87 - 6 - 198/3.0=1 H GLY 121 - HA CYS 369 lone 5 87 - 6 - 198/3.0=1 H GLU 41 - HA CYS 369 lone 2 81 - 2 - H GLU 41 - HA CYS 69 lone 2 81 - 2 - 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 63 97 - 65 - 218=16, 984/2.9=11...(15) H GLN 105 - HA CYS 369 poor 10 81 - 12 - 6.6/519=3, 194/3.6=2...(5) H GLN 105 - HA CYS 69 poor 10 81 - 12 - 6.6/519=3, 194/3.6=2...(5) H GLY 39 - HA CYS 369 lone 4 83 - 5 - H GLY 39 - HA CYS 69 lone 4 83 - 5 - H GLU 60 - HA CYS 369 lone 4 83 - 4 - H GLU 60 - HA CYS 69 lone 4 83 - 4 - H LEU 65 - HA CYS 369 lone 2 57 - 4 - 4.8/2556=2 H LEU 65 - HA CYS 69 lone 2 57 - 4 - 4.8/2556=2 Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.63 A): 6 out of 30 assignments used, quality = 0.63: HA VAL 104 + HB3 CYS 369 OK 17 98 - 17 - 2546/1.8=4, 3.0/2544=3...(7) HA ARG 66 + HB3 CYS 69 OK 17 99 - 17 - 2546/1.8=4, 8158/4.0=3...(5) HA VAL 104 + HB3 CYS 69 OK 16 98 - 17 - 2546/1.8=4, 3.0/2544=3...(7) HA ARG 66 + HB3 CYS 369 OK 16 99 - 17 - 2546/1.8=4, 3.6/2549=2...(5) HD3 PRO 112 + HB3 CYS 369 OK 12 100 - 12 - 2546/1.8=2, 3757=2, ~207=1 HD3 PRO 112 + HB3 CYS 69 OK 12 100 - 12 - 2546/1.8=2, 3757=2, ~207=1 HD2 PRO 97 - HB3 CYS 369 lone 9 96 - 10 - 2546/1.8=3, ~3381=1, 3.0/209=1 HD2 PRO 97 - HB3 CYS 69 lone 9 96 - 9 - 2546/1.8=2, ~3381=1, 3.0/209=1 HA GLU 113 - HB3 CYS 69 lone 7 99 - 7 - 8158/4.0=2, 2546/1.8=2 HA GLU 113 - HB3 CYS 369 lone 7 99 - 7 - 8158/4.0=2, 2546/1.8=2 HD3 PRO 58 - HB3 CYS 369 lone 3 98 - 3 - HD3 PRO 58 - HB3 CYS 69 lone 3 98 - 3 - HA LEU 62 - HB3 CYS 69 lone 3 71 - 4 - 4.0/2267=1 HA LEU 62 - HB3 CYS 369 lone 2 71 - 3 - HA LYS 80 - HB3 CYS 369 lone 2 90 - 2 - HA LYS 80 - HB3 CYS 69 lone 2 90 - 2 - HD3 PRO 98 - HB3 CYS 369 lone 2 60 - 3 - HD3 PRO 98 - HB3 CYS 69 lone 2 60 - 3 - HA3 GLY 94 - HB3 CYS 69 lone 2 87 - 2 - HA3 GLY 94 - HB3 CYS 369 lone 2 87 - 2 - HA2 GLY 110 - HB3 CYS 369 lone 1 95 - 1 - HA2 GLY 110 - HB3 CYS 69 lone 1 95 - 1 - HD2 PRO 126 - HB3 CYS 369 lone 1 90 - 1 - HD2 PRO 126 - HB3 CYS 69 lone 1 90 - 1 - HA ARG 48 - HB3 CYS 369 lone 1 63 - 2 - HA ARG 48 - HB3 CYS 69 lone 1 63 - 2 - 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 = 0.83: QD PHE 47 + HB3 CYS 369 OK 53 92 - 58 - 2547/1.8=16, 2.2/311=12...(14) QD PHE 47 + HB3 CYS 69 OK 53 92 - 57 - 2547/1.8=16, 2.2/311=12...(14) HE21 GLN 105 + HB3 CYS 69 OK 11 63 - 18 - 519/3.0=8, 2547/1.8=4...(4) HE21 GLN 105 + HB3 CYS 369 OK 11 63 - 18 - 519/2.9=8, 2547/1.8=4...(5) Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 2 out of 12 assignments used, quality = 0.98: H ARG 70 + HB3 CYS 69 OK 96 100 - 96 - 4.6=94, 2551/1.8=18...(6) H ARG 70 + HB3 CYS 369 OK 46 100 - 46 - 3.6/208=12, 4.6/207=9...(7) H VAL 104 - HB3 CYS 369 OK 16 98 - 16 - 3.0/2541=3, 2551/1.8=3...(5) H VAL 104 - HB3 CYS 69 OK 15 98 - 16 - 3.0/2541=3, 2551/1.8=3...(5) H ALA 115 - HB3 CYS 369 lone 5 97 - 5 - H GLY 121 - HB3 CYS 369 lone 5 98 - 5 - H GLY 121 - HB3 CYS 69 lone 5 98 - 5 - H ALA 115 - HB3 CYS 69 lone 5 97 - 5 - H GLU 41 - HB3 CYS 369 lone 2 99 - 2 - H GLU 41 - HB3 CYS 69 lone 2 99 - 2 - 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=94, 984/1.8=21...(7) H CYS 69 + HB3 CYS 369 OK 62 100 - 62 - 986=16, 984/1.8=14...(11) H GLN 105 - HB3 CYS 369 OK 11 97 - 12 - 3.6/2541=2, 2552/1.8=2...(5) H GLN 105 - HB3 CYS 69 OK 11 97 - 11 - 3.6/2541=2, 2552/1.8=2...(5) H GLU 60 - HB3 CYS 369 lone 5 97 - 5 - H GLU 60 - HB3 CYS 69 lone 4 97 - 4 - H GLY 39 - HB3 CYS 369 lone 3 97 - 3 - H GLY 39 - HB3 CYS 69 lone 3 97 - 3 - Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 4.89 A): 8 out of 30 assignments used, quality = 0.72: HA VAL 104 + HB2 CYS 369 OK 19 98 - 20 - 2541/1.8=5, 3.0/2551=3...(7) HA VAL 104 + HB2 CYS 69 OK 18 98 - 19 - 2541/1.8=5, 3.0/2551=3...(7) HA ARG 66 + HB2 CYS 69 OK 17 99 - 18 - 2541/1.8=5, 8158/4.0=3...(5) HA ARG 66 + HB2 CYS 369 OK 17 99 - 17 - 2541/1.8=4, 8158/4.0=2...(5) HD2 PRO 97 + HB2 CYS 369 OK 12 96 - 12 - 2541/1.8=3, 1.8/3381=2...(4) HD3 PRO 112 + HB2 CYS 369 OK 11 100 - 11 - 2541/1.8=3, 2.3/207=2, ~3770=1 HD3 PRO 112 + HB2 CYS 69 OK 11 100 - 11 - 2541/1.8=3, 2.3/207=2, ~3770=1 HD2 PRO 97 + HB2 CYS 69 OK 11 96 - 12 - 2541/1.8=3, 1.8/3381=2 HA GLU 113 - HB2 CYS 69 lone 7 99 - 8 - 2541/1.8=2, 8158/4.0=2 HA GLU 113 - HB2 CYS 369 lone 7 99 - 8 - 2541/1.8=2, 8158/4.0=2 HA LYS 80 - HB2 CYS 369 lone 3 90 - 3 - HD3 PRO 58 - HB2 CYS 369 lone 3 98 - 3 - HA LYS 80 - HB2 CYS 69 lone 3 90 - 3 - HD3 PRO 58 - HB2 CYS 69 lone 3 98 - 3 - HD3 PRO 98 - HB2 CYS 369 lone 2 60 - 4 - 2.5/1116=1 HD3 PRO 98 - HB2 CYS 69 lone 2 60 - 4 - HA3 GLY 94 - HB2 CYS 69 lone 2 87 - 2 - HA LEU 62 - HB2 CYS 69 lone 2 71 - 3 - HA LEU 62 - HB2 CYS 369 lone 2 71 - 3 - HA3 GLY 94 - HB2 CYS 369 lone 2 87 - 2 - HD2 PRO 126 - HB2 CYS 369 lone 1 90 - 2 - HD2 PRO 126 - HB2 CYS 69 lone 1 90 - 2 - HA2 GLY 110 - HB2 CYS 369 lone 1 95 - 1 - HA2 GLY 110 - HB2 CYS 69 lone 1 95 - 1 - HA ARG 48 - HB2 CYS 369 lone 1 63 - 2 - HA ARG 48 - HB2 CYS 69 lone 1 63 - 2 - HA GLU 54 - HB2 CYS 369 lone 1 71 - 1 - HA GLU 54 - HB2 CYS 69 lone 1 71 - 1 - HA GLU 81 - HB2 CYS 369 lone 1 65 - 1 - HA GLU 81 - HB2 CYS 69 lone 1 65 - 1 - Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 4 out of 4 assignments used, quality = 0.87: QD PHE 47 + HB2 CYS 369 OK 57 99 - 58 - 2542/1.8=16, 2.2/312=12...(14) QD PHE 47 + HB2 CYS 69 OK 57 99 - 57 - 2542/1.8=16, 2.2/312=12...(14) HE21 GLN 105 + HB2 CYS 69 OK 16 81 - 20 - 519/3.0=10, 200/4.0=3...(5) HE21 GLN 105 + HB2 CYS 369 OK 16 81 - 19 - 519/2.9=9, 2542/1.8=3...(5) Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 8 out of 12 assignments used, quality = 0.94: QE PHE 47 + HB3 CYS 369 OK 49 89 - 55 - 2.2/2542=13, 311=11...(11) QE PHE 47 + HB3 CYS 69 OK 48 89 - 54 - 2.2/2542=13, 311=11...(11) HH2 TRP 72 + HB3 CYS 369 OK 27 96 - 29 - ~213=8, 200/1.8=6...(8) HH2 TRP 72 + HB3 CYS 69 OK 26 96 - 27 - ~213=7, 200/1.8=6...(8) H GLU 67 + HB3 CYS 369 OK 19 100 - 19 - 949/2.9=4, 199/4.0=3...(5) H GLU 67 + HB3 CYS 69 OK 19 100 - 19 - 949/3.0=4, 199/4.0=4...(5) HZ2 TRP 72 + HB3 CYS 369 OK 19 81 - 23 - 186/1.8=4, ~200=4...(8) HZ2 TRP 72 + HB3 CYS 69 OK 18 81 - 22 - 186/1.8=4, ~200=4...(8) H ILE 100 - HB3 CYS 369 lone 4 73 - 6 - 195/4.2=1 H ILE 100 - HB3 CYS 69 lone 4 73 - 6 - H ARG 103 - HB3 CYS 369 lone 4 60 - 7 - 4.6/2544=2, 195/4.2=1 H ARG 103 - HB3 CYS 69 lone 4 60 - 6 - 4.6/2544=2, 195/4.6=1 Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 6 out of 12 assignments used, quality = 0.93: QE PHE 47 + HB2 CYS 369 OK 49 89 - 56 - 2.2/2547=13, 312=11...(11) QE PHE 47 + HB2 CYS 69 OK 49 89 - 55 - 2.2/2547=13, 312=11...(11) HH2 TRP 72 + HB2 CYS 369 OK 34 96 - 35 - ~213=8, 200=7, 2.5/186=5...(10) HH2 TRP 72 + HB2 CYS 69 OK 32 96 - 34 - ~213=8, 200=7, 2.5/186=5...(10) HZ2 TRP 72 + HB2 CYS 369 OK 22 81 - 27 - 2.5/200=6, 186=4...(8) HZ2 TRP 72 + HB2 CYS 69 OK 21 81 - 26 - 2.5/200=5, 186=4...(8) H GLU 67 - HB2 CYS 369 OK 19 100 - 19 - 949/2.9=4, 199/4.0=4...(5) H GLU 67 - HB2 CYS 69 OK 19 100 - 19 - 949/3.0=4, 199/4.0=4...(5) H ILE 100 - HB2 CYS 369 lone 5 73 - 7 - 195/4.2=1 H ILE 100 - HB2 CYS 69 lone 5 73 - 7 - H ARG 103 - HB2 CYS 369 lone 5 60 - 8 - 4.6/2551=2, 195/4.2=1 H ARG 103 - HB2 CYS 69 lone 4 60 - 7 - 4.6/2551=2, 195/4.6=1 Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 2 out of 14 assignments used, quality = 0.94: H ARG 70 + HB2 CYS 69 OK 90 100 - 90 - 4.6=84, 2544/1.8=17...(5) H ARG 70 + HB2 CYS 369 OK 44 100 - 44 - 3.6/205=11, 4.6/207=9...(7) H VAL 104 - HB2 CYS 369 OK 16 100 - 16 - 3.0/2546=3, 2544/1.8=3...(6) H VAL 104 - HB2 CYS 69 OK 16 100 - 16 - 3.0/2546=3, 2544/1.8=3...(6) H LEU 73 - HB2 CYS 369 poor 7 63 - 12 - 4.0/8276=4, 2539/2.9=3...(4) H LEU 73 - HB2 CYS 69 poor 7 63 - 11 - 4.0/8276=3, 2539/3.0=3...(4) H GLY 121 - HB2 CYS 369 lone 5 100 - 5 - H GLY 121 - HB2 CYS 69 lone 5 100 - 5 - H ALA 115 - HB2 CYS 369 lone 3 89 - 4 - H ALA 115 - HB2 CYS 69 lone 3 89 - 4 - H GLU 41 - HB2 CYS 369 lone 2 100 - 2 - H GLU 41 - HB2 CYS 69 lone 2 100 - 2 - 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 96 100 - 96 - 4.0=94, 986/1.8=20...(7) H CYS 69 + HB2 CYS 369 OK 61 100 - 62 - 984=16, 986/1.8=14...(11) H GLN 105 - HB2 CYS 369 OK 11 97 - 12 - 3.6/2546=2, 2545/1.8=2...(5) H GLN 105 - HB2 CYS 69 OK 11 97 - 11 - 3.6/2546=2, 2545/1.8=2...(5) H GLU 60 - HB2 CYS 369 lone 4 97 - 4 - H GLU 60 - HB2 CYS 69 lone 4 97 - 4 - H GLY 39 - HB2 CYS 369 lone 3 97 - 3 - H GLY 39 - HB2 CYS 69 lone 3 97 - 3 - Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A): 2 out of 8 assignments used, quality = 0.82: HB3 TRP 72 + HA CYS 369 OK 58 97 - 60 - 2637=16, 3.9/2537=15...(12) HB3 TRP 72 + HA CYS 69 OK 57 97 - 59 - 2637=15, 3.9/2537=14...(12) HD3 ARG 78 - HA CYS 69 lone 2 100 - 2 - HD3 ARG 78 - HA CYS 369 lone 2 100 - 2 - QB TYR 52 - HA CYS 69 lone 1 97 - 1 - QB TYR 52 - HA CYS 369 lone 1 97 - 1 - 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): 2 out of 6 assignments used, quality = 0.94: QG2 VAL 88 + HA CYS 369 OK 76 100 - 76 - 8233=19, 2561/2.9=17...(18) QG2 VAL 88 + HA CYS 69 OK 75 100 - 76 - 8233=18, 2557/3.0=17...(18) ?HB3 LEU 73 - HA CYS 369 OK 18 99 - 18 - 992/3.6=5, 2561/2.9=5 ?HB3 LEU 73 - HA CYS 69 OK 17 99 - 17 - 992/3.6=4, 2561/3.0=4 QG1 VAL 119 - HA CYS 369 lone 4 81 - 5 - QG1 VAL 119 - HA CYS 69 lone 4 81 - 5 - Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 10 out of 12 assignments used, quality = 0.92: QG1 VAL 88 + HA CYS 369 OK 34 68 - 50 - 2.1/8233=13, ~2561=7...(13) QG1 VAL 88 + HA CYS 69 OK 33 68 - 49 - 2.1/8233=13, ~2557=7...(13) QD1 LEU 118 + HA CYS 369 OK 22 100 - 22 - 8276/2.9=5, 8275/2.9=5...(8) ?HB3 LEU 73 + HA CYS 369 OK 21 100 - 21 - 8275/2.9=6, 8276/2.9=6...(5) QD1 LEU 118 + HA CYS 69 OK 21 100 - 21 - 8276/3.0=4, 8275/3.0=4...(8) ?HB3 LEU 73 + HA CYS 69 OK 20 100 - 20 - 8275/3.0=5, 8276/3.0=5...(5) QD2 LEU 118 + HA CYS 369 OK 18 87 - 21 - 8276/2.9=4, 8275/2.9=3...(8) QD2 LEU 118 + HA CYS 69 OK 17 87 - 19 - 8276/3.0=3, 8275/3.0=3...(8) QD1 LEU 93 + HA CYS 369 OK 15 100 - 15 - 3299/3.6=5, 8275/2.9=3...(4) QD1 LEU 93 + HA CYS 69 OK 15 100 - 15 - 3299/3.6=5, 8275/3.0=3...(4) HB3 LEU 96 - HA CYS 369 lone 4 95 - 5 - 8276/2.9=1, 8275/2.9=1 HB3 LEU 96 - HA CYS 69 lone 4 95 - 4 - 8276/3.0=1 Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 10 out of 10 assignments used, quality = 0.85: QD1 LEU 84 + HA CYS 369 OK 26 81 - 33 - 8321/3.6=9, 8323/3.0=8...(6) QD1 LEU 84 + HA CYS 69 OK 26 81 - 32 - 8321/3.6=9, 8323/3.0=8...(6) QD1 LEU 65 + HA CYS 369 OK 21 99 - 21 - 8286=4, 2563/2.9=3...(7) QD1 LEU 65 + HA CYS 69 OK 21 99 - 21 - 8286=4, 2563/3.0=3...(7) QD2 LEU 89 + HA CYS 369 OK 14 76 - 18 - 3.9/1386=4, 4.8/1142=3...(7) ?HB3 LEU 73 + HA CYS 369 OK 13 96 - 14 - 990/3.6=3, 2560/2.9=3 QD2 LEU 89 + HA CYS 69 OK 13 76 - 18 - 3.9/1386=4, 4.8/1142=3...(7) ?HB3 LEU 73 + HA CYS 69 OK 13 96 - 13 - 990/3.6=3, 2560/3.0=3 QD1 LEU 87 + HA CYS 369 OK 11 81 - 13 - 2560/2.9=2, 2563/2.9=2...(7) QD1 LEU 87 + HA CYS 69 OK 10 81 - 13 - 2560/3.0=2, 2563/3.0=2...(7) Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.23 A): 4 out of 6 assignments used, quality = 0.88: QG2 VAL 88 + HB3 CYS 369 OK 61 100 - 62 - 2561/1.8=16, 8233/2.9=13...(17) QG2 VAL 88 + HB3 CYS 69 OK 60 100 - 60 - 2561/1.8=15, 8233/3.0=12...(17) ?HB3 LEU 73 + HB3 CYS 369 OK 14 99 - 14 - 2561/1.8=5, 992/4.2=4 ?HB3 LEU 73 + HB3 CYS 69 OK 12 99 - 12 - 2561/1.8=4, 2554/3.0=3 QG1 VAL 119 - HB3 CYS 369 lone 3 81 - 3 - QG1 VAL 119 - HB3 CYS 69 lone 2 81 - 3 - Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 8 out of 10 assignments used, quality = 0.75: QD1 LEU 118 + HB3 CYS 369 OK 21 100 - 21 - 8276/1.8=7, 2555/2.9=3...(6) QD1 LEU 118 + HB3 CYS 69 OK 19 100 - 19 - 8276/1.8=6, 2555/3.0=3...(6) ?HB3 LEU 73 + HB3 CYS 369 OK 17 100 - 17 - 8276/1.8=6, 991/4.2=4 ?HB3 LEU 73 + HB3 CYS 69 OK 16 100 - 16 - 8276/1.8=6, 2555/3.0=4 QD2 LEU 118 + HB3 CYS 369 OK 15 78 - 19 - 8276/1.8=5, ~8276=4...(6) QD2 LEU 118 + HB3 CYS 69 OK 14 78 - 18 - 8276/1.8=5, ~8276=4...(6) QD1 LEU 93 + HB3 CYS 369 OK 13 100 - 13 - 3299/4.2=5, 8276/1.8=4 QD1 LEU 93 + HB3 CYS 69 OK 12 100 - 12 - 3299/4.6=5, 8276/1.8=4 HB3 LEU 96 - HB3 CYS 369 lone 5 89 - 5 - 8276/1.8=2, 4.7/2541=1 HB3 LEU 96 - HB3 CYS 69 lone 4 89 - 5 - 8276/1.8=1, 4.7/2541=1 Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 9 out of 12 assignments used, quality = 0.82: QD1 LEU 84 + HB3 CYS 369 OK 33 100 - 33 - 8321/4.2=9, 2563/1.8=9...(8) QD1 LEU 84 + HB3 CYS 69 OK 31 100 - 32 - 2563/1.8=8, 8321/4.6=8...(8) QD1 LEU 65 + HB3 CYS 369 OK 16 97 - 16 - 2563/1.8=4, 8286/2.9=3...(5) QD1 LEU 65 + HB3 CYS 69 OK 15 97 - 16 - 2563/1.8=4, 8286/3.0=3...(5) ?HB3 LEU 73 + HB3 CYS 369 OK 11 95 - 12 - 2563/1.8=3, 990/4.2=3 QD2 LEU 89 + HB3 CYS 369 OK 11 99 - 12 - 4.7/1129=4, 3185/2.9=2...(4) QD2 LEU 89 + HB3 CYS 69 OK 11 99 - 11 - 4.7/1129=4, 3185/3.0=2...(4) ?HB3 LEU 73 + HB3 CYS 69 OK 11 95 - 11 - 2563/1.8=3, 990/4.6=3 QD1 LEU 87 + HB3 CYS 369 OK 10 100 - 10 - 2563/1.8=2, 990/4.2=1...(4) QD1 LEU 87 - HB3 CYS 69 lone 10 100 - 10 - 2563/1.8=2, 2556/3.0=1...(4) QD2 LEU 45 - HB3 CYS 369 lone 3 93 - 3 - QD2 LEU 45 - HB3 CYS 69 lone 3 93 - 3 - Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 4 out of 6 assignments used, quality = 0.82: QG2 VAL 88 + HB2 CYS 369 OK 53 100 - 53 - 2557/1.8=15, 8233/2.9=12...(14) QG2 VAL 88 + HB2 CYS 69 OK 51 100 - 52 - 2557/1.8=15, 8233/3.0=12...(14) ?HB3 LEU 73 + HB2 CYS 369 OK 13 99 - 13 - 2557/1.8=4, 992/4.2=3 ?HB3 LEU 73 + HB2 CYS 69 OK 11 99 - 11 - 2557/1.8=4, 2554/3.0=3 QG1 VAL 119 - HB2 CYS 369 lone 2 81 - 3 - QG1 VAL 119 - HB2 CYS 69 lone 2 81 - 3 - Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 10 out of 12 assignments used, quality = 0.91: QG1 VAL 88 + HB3 CYS 369 OK 37 68 - 55 - 2.1/2557=15, ~2561=11...(10) QG1 VAL 88 + HB3 CYS 69 OK 37 68 - 54 - 2.1/2557=15, ~2561=10...(10) QD1 LEU 118 + HB3 CYS 369 OK 21 100 - 21 - 8276/1.8=7, 2555/2.9=3...(6) QD1 LEU 118 + HB3 CYS 69 OK 19 100 - 19 - 8276/1.8=6, 2555/3.0=3...(6) ?HB3 LEU 73 + HB3 CYS 369 OK 17 100 - 17 - 8276/1.8=6, 2555/2.9=4 QD2 LEU 118 + HB3 CYS 369 OK 17 87 - 19 - 8276/1.8=5, ~8276=4...(6) ?HB3 LEU 73 + HB3 CYS 69 OK 16 100 - 16 - 8276/1.8=6, 2555/3.0=4 QD2 LEU 118 + HB3 CYS 69 OK 16 87 - 18 - 8276/1.8=5, ~8276=4...(6) QD1 LEU 93 + HB3 CYS 369 OK 13 100 - 13 - 3299/4.2=5, 8276/1.8=4 QD1 LEU 93 + HB3 CYS 69 OK 12 100 - 12 - 3299/4.6=5, 8276/1.8=4 HB3 LEU 96 - HB3 CYS 369 lone 5 95 - 5 - 8276/1.8=2, 4.7/2541=1 HB3 LEU 96 - HB3 CYS 69 lone 5 95 - 5 - 8276/1.8=1, 4.7/2541=1 Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 6 out of 12 assignments used, quality = 0.77: QD1 LEU 84 + HB2 CYS 369 OK 37 100 - 37 - 8321/4.2=9, 2560/1.8=8...(8) QD1 LEU 84 + HB2 CYS 69 OK 35 100 - 35 - 8321/4.6=8, 2560/1.8=7...(8) QD1 LEU 65 + HB2 CYS 369 OK 17 97 - 17 - 2560/1.8=4, 8286/2.9=3...(5) QD1 LEU 65 + HB2 CYS 69 OK 16 97 - 16 - 2560/1.8=4, 8286/3.0=3...(5) ?HB3 LEU 73 + HB2 CYS 369 OK 11 95 - 12 - 2560/1.8=3, 990/4.2=3 ?HB3 LEU 73 + HB2 CYS 69 OK 10 95 - 11 - 2560/1.8=3, 990/4.6=3 QD1 LEU 87 - HB2 CYS 369 lone 10 100 - 10 - 2560/1.8=2, 990/4.2=1 QD1 LEU 87 - HB2 CYS 69 lone 9 100 - 9 - 2560/1.8=2, 2556/3.0=1 QD2 LEU 89 - HB2 CYS 369 lone 8 99 - 8 - 2560/1.8=3, 3185/2.9=2 QD2 LEU 89 - HB2 CYS 69 lone 8 99 - 8 - 2560/1.8=3, 3185/3.0=2 QD2 LEU 45 - HB2 CYS 369 lone 3 93 - 3 - QD2 LEU 45 - HB2 CYS 69 lone 3 93 - 3 - Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 10 out of 12 assignments used, quality = 0.92: QG1 VAL 88 + HB2 CYS 369 OK 37 68 - 54 - 2.1/2561=15, ~2557=11...(9) QG1 VAL 88 + HB2 CYS 69 OK 36 68 - 53 - 2.1/2561=15, ~2557=11...(9) QD1 LEU 118 + HB2 CYS 369 OK 23 100 - 23 - 8275/1.8=7, 2555/2.9=3...(7) QD1 LEU 118 + HB2 CYS 69 OK 21 100 - 21 - 8275/1.8=6, 2555/3.0=3...(7) QD2 LEU 118 + HB2 CYS 369 OK 19 87 - 22 - 8275/1.8=5, ~8275=4...(7) QD2 LEU 118 + HB2 CYS 69 OK 18 87 - 21 - 8275/1.8=4, ~8275=4...(7) ?HB3 LEU 73 + HB2 CYS 369 OK 18 100 - 18 - 8275/1.8=7, 2555/2.9=4 ?HB3 LEU 73 + HB2 CYS 69 OK 16 100 - 16 - 8275/1.8=6, 2555/3.0=4 QD1 LEU 93 + HB2 CYS 369 OK 14 100 - 14 - 3299/4.2=5, 8275/1.8=4 QD1 LEU 93 + HB2 CYS 69 OK 13 100 - 13 - 3299/4.6=5, 8275/1.8=4 HB3 LEU 96 - HB2 CYS 369 lone 6 95 - 6 - 8275/1.8=1, 4.7/2546=1 HB3 LEU 96 - HB2 CYS 69 lone 6 95 - 6 - 8275/1.8=1, 4.7/2546=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 91 99 - 91 - 1193/3.0=16, 2578/1.8=16...(26) HD3 PRO 109 - HD3 ARG 370 OK 37 76 - 49 - 2578/1.8=6, 215/3.3=5...(20) HD3 PRO 109 - HD3 ARG 70 OK 37 76 - 49 - 2578/1.8=6, 215/3.2=6...(20) 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 68 100 - 68 - 2588/1.8=10, 2587=8...(29) QG ARG 108 - HD3 ARG 370 OK 22 100 - 22 - 3630=4, 2571/1.8=3...(9) QG ARG 108 - HD3 ARG 70 OK 21 100 - 21 - 3630=4, 2571/1.8=3...(8) 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 HB2 ARG 44 - HD3 ARG 370 lone 5 68 - 7 - 5.1/2598=3 HB2 ARG 44 - HD3 ARG 70 lone 5 68 - 7 - 5.1/2598=3 QB ALA 117 - HD3 ARG 370 lone 5 99 - 4 - QB ALA 117 - HD3 ARG 70 lone 5 99 - 4 - HB3 LEU 68 - HD3 ARG 70 lone 4 95 - 4 - HB3 ARG 78 - HD3 ARG 370 lone 3 100 - 3 - HB3 ARG 78 - HD3 ARG 70 lone 3 100 - 3 - HB3 LEU 68 - HD3 ARG 370 lone 3 95 - 3 - QB ALA 63 - HD3 ARG 370 lone 1 81 - 1 - QB ALA 63 - HD3 ARG 70 lone 1 81 - 1 - ?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): 5 out of 12 assignments used, quality = 0.90: QD1 LEU 84 + HD3 ARG 370 OK 58 100 - 59 - 2996/4.9=12, 2574/3.0=10...(16) QD1 LEU 84 + HD3 ARG 70 OK 57 100 - 58 - 2996/5.2=11, 2574/3.0=10...(14) ?HB3 LEU 73 + HD3 ARG 370 OK 18 95 - 19 - 2572/3.0=4, 2574/3.0=3...(5) QD2 LEU 89 + HD3 ARG 370 OK 18 99 - 18 - 2574/3.0=3, 2570/1.8=3...(6) QD2 LEU 89 + HD3 ARG 70 OK 17 99 - 17 - 2574/3.0=3, 2570/1.8=3...(6) ?HB3 LEU 73 - HD3 ARG 70 OK 17 95 - 18 - 2572/3.0=3, 2574/3.0=3...(5) QD1 LEU 65 - HD3 ARG 370 OK 15 97 - 16 - 2570/1.8=3, 2572/3.0=2...(7) QD1 LEU 65 - HD3 ARG 70 OK 15 97 - 15 - 2570/1.8=3, 2572/3.0=2...(6) QD1 LEU 87 - HD3 ARG 370 OK 13 100 - 13 - 2570/1.8=2, 2574/3.0=2...(4) QD1 LEU 87 - HD3 ARG 70 OK 12 100 - 12 - 2570/1.8=2, 2574/3.0=2...(4) QD2 LEU 45 - HD3 ARG 370 lone 8 93 - 8 - 2570/1.8=1, 2574/3.0=1 QD2 LEU 45 - HD3 ARG 70 lone 7 93 - 8 - 2570/1.8=1, 2574/3.0=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 73 100 - 73 - 1.8/2566=10, 2586/1.8=9...(30) QB LEU 84 - HD3 ARG 370 OK 27 97 - 27 - 2.3/8315=7, ~2570=3...(10) QB LEU 84 - HD3 ARG 70 OK 26 97 - 27 - 2.3/8315=7, ~2570=3...(10) HG3 PRO 109 - HD3 ARG 370 OK 21 100 - 21 - 2577/1.8=2, ~3688=2...(13) HG3 PRO 109 - HD3 ARG 70 OK 21 100 - 21 - 2577/1.8=2, ~3688=2...(13) HB2 ARG 108 - HD3 ARG 370 OK 17 87 - 19 - 2.5/3630=3, 1.8/3641=3...(8) HB2 ARG 108 - HD3 ARG 70 OK 17 87 - 19 - 2.5/3630=3, 1.8/3641=3...(8) HG LEU 89 - HD3 ARG 370 lone 8 93 - 9 - 2.1/2567=1 HG LEU 89 - HD3 ARG 70 lone 8 93 - 8 - 2.1/2567=1 HG3 ARG 103 - HD3 ARG 370 lone 7 100 - 7 - 3550/1.8=1 HG3 ARG 103 - HD3 ARG 70 lone 7 100 - 7 - 3550/1.8=1 HB2 LEU 45 - HD3 ARG 370 lone 4 97 - 4 - QE MET 83 - HD3 ARG 370 lone 4 63 - 6 - 1645/3.0=1 HB2 LEU 45 - HD3 ARG 70 lone 4 97 - 4 - HB2 LEU 86 - HD3 ARG 370 lone 4 85 - 4 - QE MET 83 - HD3 ARG 70 lone 4 63 - 6 - 1645/3.0=1 HB2 LEU 86 - HD3 ARG 70 lone 4 85 - 4 - QD LYS 80 - HD3 ARG 370 lone 3 100 - 3 - QD LYS 80 - HD3 ARG 70 lone 3 100 - 3 - HB2 LEU 62 - HD3 ARG 370 lone 2 99 - 2 - HB2 LEU 62 - HD3 ARG 70 lone 2 99 - 2 - HG2 ARG 78 - HD3 ARG 370 lone 2 76 - 3 - HG2 ARG 78 - HD3 ARG 70 lone 2 76 - 3 - 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 - 3.2=100 QB ARG 70 + HD3 ARG 370 OK 80 100 - 81 - 2584/1.8=9, 2.5/2566=9...(41) QG PRO 75 - HD3 ARG 370 OK 34 100 - 34 - 2.2/2590=4, ~2592=4...(17) QG PRO 75 - HD3 ARG 70 OK 34 100 - 34 - 2.2/2590=4, ~2592=4...(17) HB2 PRO 109 - HD3 ARG 370 OK 20 99 - 20 - ~3688=2, 2576/1.8=2...(10) HB2 PRO 109 - HD3 ARG 70 OK 20 99 - 20 - ~3688=2, 2576/1.8=2...(10) HG LEU 93 - HD3 ARG 370 lone 9 93 - 10 - ~3270=1, ~3266=1, 212/4.9=1 HG LEU 93 - HD3 ARG 70 lone 9 93 - 10 - ~3270=1, ~3266=1 HB2 ARG 103 - HD3 ARG 370 lone 8 95 - 9 - 449/1.8=1 HB2 GLU 53 - HD3 ARG 70 lone 8 98 - 8 - 3.0/2591=1, ~2593=1 HB2 GLU 53 - HD3 ARG 370 lone 8 98 - 8 - 3.0/2591=1, ~2593=1 HB2 ARG 103 - HD3 ARG 70 lone 8 95 - 8 - 449/1.8=1 QB GLU 76 - HD3 ARG 370 lone 6 99 - 6 - 2.5/2591=1, ~1009=1 QB GLU 76 - HD3 ARG 70 lone 6 99 - 6 - 2.5/2591=1, ~1009=1 HB3 GLU 60 - HD3 ARG 370 lone 3 78 - 4 - 3.0/2591=1 HB3 GLU 60 - HD3 ARG 70 lone 3 78 - 4 - 3.0/2591=1 HB VAL 104 - HD3 ARG 370 lone 2 89 - 3 - HB VAL 104 - HD3 ARG 70 lone 2 89 - 3 - QB ARG 123 - HD3 ARG 70 lone 2 98 - 2 - QB ARG 123 - HD3 ARG 370 lone 2 98 - 2 - QB GLN 82 - HD3 ARG 370 lone 1 90 - 1 - QB GLN 82 - HD3 ARG 70 lone 1 90 - 1 - HB3 PRO 98 - HD3 ARG 370 lone 1 99 - 1 - HB3 PRO 98 - HD3 ARG 70 lone 1 99 - 1 - 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): 10 out of 12 assignments used, quality = 0.94: QD1 LEU 84 + HD2 ARG 370 OK 54 100 - 54 - 2996/4.9=11, 8315/1.8=10...(13) QD1 LEU 84 + HD2 ARG 70 OK 53 100 - 53 - 2996/5.2=10, 8315/1.8=10...(13) ?HB3 LEU 73 + HD2 ARG 370 OK 18 95 - 18 - 2572/3.0=4, 2574/3.0=3...(5) ?HB3 LEU 73 + HD2 ARG 70 OK 17 95 - 17 - 2572/3.0=3, 2574/3.0=3...(5) QD2 LEU 89 + HD2 ARG 370 OK 16 99 - 16 - 2567/1.8=3, 2574/3.0=3...(4) QD1 LEU 65 + HD2 ARG 370 OK 16 97 - 16 - 2567/1.8=2, 2572/3.0=2...(7) QD2 LEU 89 + HD2 ARG 70 OK 15 99 - 15 - 2567/1.8=3, 2574/3.0=3...(4) QD1 LEU 65 + HD2 ARG 70 OK 15 97 - 16 - 2567/1.8=2, 2572/3.0=2...(6) QD1 LEU 87 + HD2 ARG 370 OK 14 100 - 14 - 2574/3.0=2, 2572/3.0=2...(4) QD1 LEU 87 + HD2 ARG 70 OK 14 100 - 14 - 2574/3.0=2, 2572/3.0=2...(4) QD2 LEU 45 - HD2 ARG 370 lone 8 93 - 9 - 2574/3.0=1, 2567/1.8=1 QD2 LEU 45 - HD2 ARG 70 lone 8 93 - 8 - 2574/3.0=1, 2567/1.8=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 72 100 - 72 - 2588=13, 2566/1.8=10...(29) QG ARG 108 - HD2 ARG 370 OK 20 100 - 20 - 3630/1.8=4, 2575/3.0=2...(8) QG ARG 108 - HD2 ARG 70 OK 20 100 - 20 - 3630/1.8=3, 2575/3.0=2...(8) HB2 LEU 96 - HD2 ARG 370 lone 8 97 - 9 - HB2 LEU 96 - HD2 ARG 70 lone 8 97 - 8 - QB ALA 117 - HD2 ARG 370 lone 5 97 - 5 - QB ALA 117 - HD2 ARG 70 lone 5 97 - 5 - HB3 LEU 68 - HD2 ARG 70 lone 4 87 - 4 - HB3 LEU 68 - HD2 ARG 370 lone 3 87 - 4 - HB3 ARG 78 - HD2 ARG 370 lone 3 100 - 3 - HB3 ARG 78 - HD2 ARG 70 lone 3 100 - 3 - QB ALA 63 - HD2 ARG 370 lone 1 90 - 1 - QB ALA 63 - HD2 ARG 70 lone 1 90 - 1 - ?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): 9 out of 12 assignments used, quality = 0.89: QD1 LEU 84 + HG3 ARG 370 OK 48 89 - 54 - 2996/3.9=11, 2574/1.8=10...(13) QD1 LEU 84 + HG3 ARG 70 OK 48 89 - 54 - 2996/3.8=12, 2574/1.8=10...(13) ?HB3 LEU 73 + HG3 ARG 370 OK 16 82 - 19 - 2574/1.8=4, 2573/2.5=3...(6) ?HB3 LEU 73 + HG3 ARG 70 OK 15 82 - 18 - 2574/1.8=3, 2573/2.5=3...(6) QD2 LEU 89 + HG3 ARG 370 OK 13 88 - 14 - 2574/1.8=3, 2573/2.5=2...(4) QD2 LEU 89 + HG3 ARG 70 OK 12 88 - 14 - 2574/1.8=3, 2573/2.5=2...(4) QD1 LEU 65 + HG3 ARG 370 OK 10 85 - 12 - 2574/1.8=2, 2570/3.0=2...(5) QD1 LEU 87 + HG3 ARG 370 OK 10 89 - 12 - 2574/1.8=2, 2570/3.0=1...(4) QD1 LEU 65 + HG3 ARG 70 OK 10 85 - 12 - 2574/1.8=2, 2570/3.0=2...(5) QD1 LEU 87 - HG3 ARG 70 poor 10 89 - 11 - 2574/1.8=2, 2570/3.0=1...(4) QD2 LEU 45 - HG3 ARG 370 lone 6 80 - 7 - 2574/1.8=1 QD2 LEU 45 - HG3 ARG 70 lone 6 80 - 7 - 2574/1.8=1 Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 10 out of 24 assignments used, quality = 0.95: QD1 LEU 84 + QB ARG 370 OK 59 100 - 59 - 2996/2.5=17, 8322/4.0=11...(14) QD1 LEU 84 + QB ARG 70 OK 59 100 - 59 - 2996/2.5=16, 8322/4.0=11...(14) ?HB3 LEU 73 + QB ARG 370 OK 18 95 - 19 - 2572/2.5=3, 2574/2.5=3...(6) ?HB3 LEU 73 + QB ARG 70 OK 17 95 - 18 - 2572/2.5=3, 2574/2.5=3...(6) QD2 LEU 89 + QB ARG 370 OK 14 99 - 14 - 2574/2.5=2, 2572/2.5=2...(5) QD2 LEU 89 + QB ARG 70 OK 14 99 - 14 - 2574/2.5=2, 2572/2.5=2...(5) QD1 LEU 65 + QB ARG 370 OK 12 97 - 12 - 2572/2.5=2, 990/3.3=2...(6) QD1 LEU 65 + QB ARG 70 OK 11 97 - 11 - 990/3.2=2, 2572/2.5=2...(6) QD1 LEU 87 + QB ARG 370 OK 11 100 - 11 - 2574/2.5=2, 2572/2.5=2...(5) QD1 LEU 87 + QB ARG 70 OK 11 100 - 11 - 2574/2.5=2, 2572/2.5=2...(5) QD2 LEU 45 - QB ARG 370 lone 7 93 - 7 - 2574/2.5=1 QD2 LEU 45 - QB ARG 70 lone 7 93 - 7 - 2574/2.5=1 QD1 LEU 84 - HB2 GLU 53 lone 2 86 - 2 - QD1 LEU 84 - HB2 GLU 353 lone 2 86 - 2 - QD1 LEU 65 - HB2 GLU 353 lone 1 82 - 2 - QD1 LEU 65 - HB2 GLU 53 lone 1 82 - 2 - QD1 LEU 87 - HB2 GLU 353 lone 1 86 - 1 - QD1 LEU 87 - HB2 GLU 53 lone 1 86 - 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 - QD2 LEU 45 - HB2 GLU 53 lone 0 77 - 1 - QD2 LEU 45 - HB2 GLU 353 lone 0 77 - 1 - Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 5 out of 12 assignments used, quality = 0.70: QD1 LEU 84 + HG2 ARG 370 OK 36 77 - 47 - 2996/3.9=10, 2572/1.8=8...(12) QD1 LEU 84 + HG2 ARG 70 OK 35 77 - 46 - 2996/3.8=10, 2572/1.8=8...(12) ?HB3 LEU 73 + HG2 ARG 370 OK 11 70 - 16 - 2572/1.8=3, 2573/2.5=3...(6) ?HB3 LEU 73 + HG2 ARG 70 OK 10 70 - 15 - 2572/1.8=3, 2573/2.5=3...(6) QD2 LEU 89 + HG2 ARG 370 OK 10 76 - 13 - 2572/1.8=2, 2573/2.5=2...(4) QD2 LEU 89 - HG2 ARG 70 poor 10 76 - 13 - 2572/1.8=2, 2573/2.5=2...(4) QD1 LEU 87 - HG2 ARG 370 poor 8 77 - 11 - 2572/1.8=2, 3117=1...(5) QD1 LEU 87 - HG2 ARG 70 poor 8 77 - 10 - 2572/1.8=2, 3117=1...(4) QD1 LEU 65 - HG2 ARG 370 lone 7 73 - 9 - 2572/1.8=2, 2570/3.0=1...(4) QD1 LEU 65 - HG2 ARG 70 lone 6 73 - 9 - 2572/1.8=2, 2570/3.0=1...(4) QD2 LEU 45 - HG2 ARG 370 lone 4 68 - 6 - QD2 LEU 45 - HG2 ARG 70 lone 4 68 - 6 - 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 51 77 - 67 - 2579=10, 2.5/2581=6...(30) QG ARG 108 + HG2 ARG 370 OK 12 77 - 16 - 3630/3.0=2, 1285=2...(6) QG ARG 108 + HG2 ARG 70 OK 12 77 - 16 - 3630/3.0=2, 1285=2...(6) HB2 LEU 96 - HG2 ARG 370 lone 3 58 - 5 - HB2 LEU 96 - HG2 ARG 70 lone 3 58 - 5 - QB ALA 117 - HG2 ARG 370 lone 3 78 - 3 - HB2 ARG 44 - HG2 ARG 370 lone 3 54 - 5 - 3.6/1818=3 QB ALA 117 - HG2 ARG 70 lone 3 78 - 3 - HB2 ARG 44 - HG2 ARG 70 lone 3 54 - 5 - 3.6/1818=3 HB3 LEU 68 - HG2 ARG 70 lone 3 74 - 4 - HB3 ARG 78 - HG2 ARG 370 lone 2 77 - 3 - HB3 LEU 68 - HG2 ARG 370 lone 2 74 - 3 - HB3 ARG 78 - HG2 ARG 70 lone 2 77 - 3 - HB3 LYS 80 - HG2 ARG 370 lone 1 46 - 2 - HB3 LYS 80 - HG2 ARG 70 lone 1 46 - 2 - QB ALA 63 - HG2 ARG 370 lone 0 48 - 1 - QB ALA 63 - HG2 ARG 70 lone 0 48 - 1 - ?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 - 3.2=100 QB ARG 70 + HD2 ARG 370 OK 78 100 - 79 - 2584=11, 2.5/2588=8...(42) QG PRO 75 - HD2 ARG 370 OK 32 100 - 32 - 2.2/2592=5, 2569/1.8=3...(16) QG PRO 75 - HD2 ARG 70 OK 31 100 - 32 - 2.2/2592=5, 2569/1.8=3...(15) HB2 PRO 109 - HD2 ARG 370 OK 19 99 - 19 - 1.8/3688=2, 2569/1.8=2...(8) HB2 PRO 109 - HD2 ARG 70 OK 19 99 - 19 - 1.8/3688=2, 2569/1.8=2...(8) HB2 ARG 103 - HD2 ARG 370 lone 9 95 - 9 - 449=1 HB2 ARG 103 - HD2 ARG 70 lone 8 95 - 9 - 449=1 HG LEU 93 - HD2 ARG 370 lone 8 93 - 9 - ~3270=1, ~3266=1 HG LEU 93 - HD2 ARG 70 lone 8 93 - 8 - ~3270=1, ~3266=1 HB2 GLU 53 - HD2 ARG 70 lone 8 98 - 8 - 3.0/2593=2, 2584=1 HB2 GLU 53 - HD2 ARG 370 lone 8 98 - 8 - 3.0/2593=2, 2584=1 QB GLU 76 - HD2 ARG 370 lone 5 99 - 5 - 2.5/2593=1 QB GLU 76 - HD2 ARG 70 lone 5 99 - 5 - 2.5/2593=1 HB3 GLU 60 - HD2 ARG 370 lone 3 78 - 4 - 3.0/2593=1 HB3 GLU 60 - HD2 ARG 70 lone 3 78 - 4 - 3.0/2593=1 HB VAL 104 - HD2 ARG 370 lone 3 89 - 3 - HB VAL 104 - HD2 ARG 70 lone 3 89 - 3 - QB ARG 123 - HD2 ARG 70 lone 2 98 - 2 - QB ARG 123 - HD2 ARG 370 lone 2 98 - 2 - QB GLN 82 - HD2 ARG 370 lone 2 90 - 2 - QB GLN 82 - HD2 ARG 70 lone 2 90 - 2 - HB3 PRO 98 - HD2 ARG 370 lone 1 99 - 1 - HB3 PRO 98 - HD2 ARG 70 lone 1 99 - 1 - 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 69 100 - 69 - 1.8/2571=10, 2586=9...(29) QB LEU 84 - HD2 ARG 370 OK 26 97 - 27 - 2.3/2570=4, ~8315=4...(11) QB LEU 84 - HD2 ARG 70 OK 26 97 - 27 - 2.3/2570=4, ~8315=4...(11) HG3 PRO 109 - HD2 ARG 370 OK 20 100 - 20 - 2568/1.8=2, 2.3/2578=2...(12) HG3 PRO 109 - HD2 ARG 70 OK 20 100 - 20 - 2568/1.8=2, 2.3/2578=2...(12) HB2 ARG 108 - HD2 ARG 70 OK 15 87 - 17 - 2.5/2571=2, ~3641=2...(7) HB2 ARG 108 - HD2 ARG 370 OK 15 87 - 17 - 2.5/2571=2, ~3630=2...(7) HG3 ARG 103 - HD2 ARG 370 lone 8 100 - 8 - 3550=1 HG3 ARG 103 - HD2 ARG 70 lone 7 100 - 7 - HG LEU 89 - HD2 ARG 370 lone 7 93 - 8 - 2.1/2570=1 HG LEU 89 - HD2 ARG 70 lone 7 93 - 7 - 2.1/2570=1 QE MET 83 - HD2 ARG 370 lone 4 63 - 7 - 1645/3.0=1 QE MET 83 - HD2 ARG 70 lone 4 63 - 6 - 1645/3.0=1 HB2 LEU 45 - HD2 ARG 370 lone 4 97 - 4 - HB2 LEU 45 - HD2 ARG 70 lone 4 97 - 4 - HB2 LEU 86 - HD2 ARG 370 lone 4 85 - 4 - HB2 LEU 86 - HD2 ARG 70 lone 4 85 - 4 - QD LYS 80 - HD2 ARG 370 lone 3 100 - 3 - QD LYS 80 - HD2 ARG 70 lone 3 100 - 3 - HB2 LEU 62 - HD2 ARG 370 lone 2 99 - 2 - HB2 LEU 62 - HD2 ARG 70 lone 2 99 - 2 - HG2 ARG 78 - HD2 ARG 370 lone 2 76 - 2 - HG2 ARG 78 - HD2 ARG 70 lone 2 76 - 2 - HG3 ARG 123 - HD2 ARG 70 lone 2 99 - 2 - HG3 ARG 123 - HD2 ARG 370 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 98 99 - 99 - 5.2=96, 1193/3.0=19...(18) HA ARG 70 + HD2 ARG 370 OK 89 99 - 89 - 1193/3.0=15, 214=14...(25) HD3 PRO 109 - HD2 ARG 370 OK 33 76 - 44 - 215/3.3=5, 2565/1.8=5...(18) HD3 PRO 109 - HD2 ARG 70 OK 33 76 - 43 - 215/3.2=5, 2565/1.8=5...(18) 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 62 90 - 69 - 2575=14, 2581/2.5=6...(30) QB LEU 84 - HG3 ARG 370 OK 21 85 - 25 - 2.3/2572=5, ~2574=3...(12) QB LEU 84 - HG3 ARG 70 OK 21 85 - 25 - 2.3/2572=5, ~2574=3...(12) HG3 PRO 109 - HG3 ARG 370 OK 16 90 - 18 - 2.3/2589=2, 2581/2.5=2...(8) HG3 PRO 109 - HG3 ARG 70 OK 16 90 - 18 - 2.3/2589=2, 2581/2.5=2...(9) HB2 ARG 108 - HG3 ARG 70 OK 10 73 - 14 - 3.0/1277=1, 4.8/2589=1 HB2 ARG 108 - HG3 ARG 370 OK 10 73 - 14 - 3.0/1277=1, 4.8/2589=1, ~2575=1 HG LEU 89 - HG3 ARG 370 lone 6 80 - 7 - 2.1/2572=1 HG LEU 89 - HG3 ARG 70 lone 6 80 - 7 - 2.1/2572=1 HG3 ARG 103 - HG3 ARG 370 lone 5 90 - 6 - HG3 ARG 103 - HG3 ARG 70 lone 5 90 - 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 QD LYS 80 - HG3 ARG 370 lone 3 89 - 4 - QD LYS 80 - HG3 ARG 70 lone 3 89 - 3 - HB2 LEU 45 - HG3 ARG 370 lone 3 85 - 3 - HB2 LEU 45 - HG3 ARG 70 lone 3 85 - 3 - HG2 ARG 78 - HG3 ARG 370 lone 2 63 - 4 - HG2 ARG 78 - HG3 ARG 70 lone 2 63 - 4 - HB2 LEU 86 - HG3 ARG 370 lone 2 71 - 3 - HB2 LEU 86 - HG3 ARG 70 lone 2 71 - 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 70 lone 1 88 - 1 - HG3 ARG 123 - HG3 ARG 370 lone 1 88 - 1 - ?HB3 LEU 73 - HG3 ARG 70 lone 0 23 - 0 - ?HB3 LEU 73 - HG3 ARG 370 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 = 0.97: QB ARG 70 + HG3 ARG 70 OK 87 87 - 100 - 2.5=100 QB ARG 70 + HG3 ARG 370 OK 73 87 - 85 - 217=12, 2.5/2575=10...(43) QG PRO 75 - HG3 ARG 370 OK 33 90 - 36 - 2.2/2594=6, 2.2/2678=5...(16) QG PRO 75 - HG3 ARG 70 OK 32 90 - 36 - 2.2/2594=6, 2.2/2678=5...(16) HB2 PRO 109 - HG3 ARG 370 OK 19 89 - 22 - 3.0/2589=2, 2.3/2579=2...(10) HB2 PRO 109 - HG3 ARG 70 OK 19 89 - 21 - 3.0/2589=2, 2.3/2579=2...(10) HG LEU 93 - HG3 ARG 370 poor 10 85 - 12 - ~3270=2, ~3266=2, 212/3.9=1 HG LEU 93 - HG3 ARG 70 poor 10 85 - 12 - ~3270=2, ~3266=2, 212/3.8=1 HB2 ARG 103 - HG3 ARG 370 lone 8 86 - 9 - 449/3.0=1 HB2 ARG 103 - HG3 ARG 70 lone 7 86 - 9 - QB GLU 76 - HG3 ARG 370 lone 7 89 - 8 - 3.2/1009=2, 3.9/1019=1 QB GLU 76 - HG3 ARG 70 lone 7 89 - 8 - 3.2/1009=2, 3.9/1019=1 HB2 GLU 53 - HG3 ARG 70 lone 7 81 - 8 - 2083=1, 3.0/2596=1 HB2 GLU 53 - HG3 ARG 370 lone 7 81 - 8 - 2083=1, 3.0/2596=1 HB3 GLU 60 - HG3 ARG 370 lone 4 73 - 5 - 3.0/2596=1 HB3 GLU 60 - HG3 ARG 70 lone 3 73 - 5 - 3.0/2596=1 QB GLN 82 - HG3 ARG 370 lone 2 83 - 3 - QB GLN 82 - HG3 ARG 70 lone 2 83 - 3 - HB VAL 104 - HG3 ARG 370 lone 2 67 - 3 - HB VAL 104 - HG3 ARG 70 lone 2 67 - 3 - QB ARG 123 - HG3 ARG 70 lone 2 81 - 2 - QB ARG 123 - HG3 ARG 370 lone 2 81 - 2 - HB3 PRO 98 - HG3 ARG 370 lone 1 90 - 1 - HB3 PRO 98 - HG3 ARG 70 lone 1 90 - 1 - 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 0 53 - 1 - HB2 GLU 81 - HG3 ARG 70 lone 0 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 94 100 - 94 - 2.5=93, 1193/2.5=6...(10) HG2 ARG 70 + QB ARG 370 OK 52 100 - 52 - 2575/2.5=5, 1.8/217=4...(29) QB LEU 84 - QB ARG 70 OK 19 97 - 19 - 2.3/2573=3, ~2996=3...(9) QB LEU 84 - QB ARG 370 OK 19 97 - 19 - 2.3/2573=3, ~2996=3...(9) HG3 PRO 109 - QB ARG 70 OK 13 100 - 13 - 2.3/215=2, 3684/2.5=1 HG3 PRO 109 - QB ARG 370 OK 13 100 - 13 - 2.3/215=2, 3684/2.5=1 HB2 ARG 108 - QB ARG 70 lone 7 87 - 8 - 2.5/217=1 HB2 ARG 108 - QB ARG 370 lone 7 87 - 8 - 2.5/217=1 HG3 ARG 103 - QB ARG 370 lone 4 100 - 4 - HG3 ARG 103 - QB ARG 70 lone 4 100 - 4 - HG LEU 89 - QB ARG 370 lone 4 93 - 4 - HG LEU 89 - QB ARG 70 lone 4 93 - 4 - HG2 ARG 70 - HB2 GLU 53 lone 3 87 - 3 - HG2 ARG 70 - HB2 GLU 353 lone 3 87 - 3 - HB2 LEU 45 - QB ARG 370 lone 2 97 - 2 - HB2 LEU 45 - QB ARG 70 lone 2 97 - 2 - QE MET 83 - QB ARG 370 lone 2 63 - 3 - QE MET 83 - QB ARG 70 lone 2 63 - 3 - HB2 LEU 86 - QB ARG 70 lone 2 85 - 2 - HB2 LEU 86 - QB ARG 370 lone 1 85 - 2 - QD LYS 80 - QB ARG 370 lone 1 100 - 1 - QD LYS 80 - QB ARG 70 lone 1 100 - 1 - HB2 LEU 62 - QB ARG 370 lone 1 99 - 1 - HB2 LEU 62 - QB ARG 70 lone 1 99 - 1 - HG2 ARG 78 - HB2 GLU 353 lone 1 60 - 2 - HG2 ARG 78 - HB2 GLU 53 lone 1 60 - 2 - HG2 ARG 78 - QB ARG 370 lone 1 76 - 1 - HG2 ARG 78 - QB ARG 70 lone 1 76 - 1 - HG3 ARG 123 - QB ARG 70 lone 1 99 - 1 - HG3 ARG 123 - QB ARG 370 lone 1 99 - 1 - HB2 LEU 62 - HB2 GLU 353 lone 1 85 - 1 - HB2 LEU 62 - HB2 GLU 53 lone 1 85 - 1 - HB2 LEU 86 - HB2 GLU 53 lone 1 68 - 1 - HB2 LEU 86 - HB2 GLU 353 lone 1 68 - 1 - QB LEU 84 - HB2 GLU 53 lone 0 82 - 0 - QB LEU 84 - HB2 GLU 353 lone 0 82 - 0 - HG3 PRO 109 - HB2 GLU 353 lone 0 87 - 0 - HG3 PRO 109 - HB2 GLU 53 lone 0 87 - 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 353 lone 0 87 - 0 - HG3 ARG 103 - HB2 GLU 53 lone 0 87 - 0 - QD LYS 80 - HB2 GLU 353 lone 0 86 - 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 353 lone 0 22 - 0 - ?HB3 LEU 73 - HB2 GLU 53 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 = 0.73: QG2 THR 56 + HB2 GLU 353 OK 48 77 - 63 - 2081/1.8=15, 2078/2.5=15...(17) QG2 THR 56 + HB2 GLU 53 OK 48 77 - 63 - 2081/1.8=15, 2078/2.5=14...(17) ?HB3 LEU 73 - HB2 GLU 353 lone 3 71 - 5 - 2078/2.5=2, 2081/1.8=1 ?HB3 LEU 73 - HB2 GLU 53 lone 3 71 - 5 - 2078/2.5=1, 2081/1.8=1 HB3 LEU 62 - HB2 GLU 353 lone 3 72 - 4 - HB3 LEU 62 - HB2 GLU 53 lone 3 72 - 4 - QG2 THR 56 - QB ARG 370 lone 3 93 - 3 - QG2 THR 56 - QB ARG 70 lone 3 93 - 3 - HB3 LEU 62 - QB ARG 370 lone 3 89 - 3 - HB3 LEU 62 - QB ARG 70 lone 3 89 - 3 - HG3 GLN 91 - HB2 GLU 353 lone 2 70 - 3 - HG3 GLN 91 - HB2 GLU 53 lone 2 70 - 3 - HG3 GLN 91 - QB ARG 370 lone 1 87 - 1 - HG3 GLN 91 - QB ARG 70 lone 1 87 - 1 - ?HB3 LEU 73 - QB ARG 370 lone 1 88 - 1 - ?HB3 LEU 73 - QB ARG 70 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 - 3.2=100 HD3 ARG 70 + QB ARG 370 OK 85 100 - 85 - 2569=11, 1.8/2584=10...(41) HD3 PRO 75 + QB ARG 370 OK 51 97 - 52 - 2688/2.5=8, 2678/2.5=6...(21) HD3 PRO 75 + QB ARG 70 OK 50 97 - 51 - 2688/2.5=8, 2678/2.5=6...(21) HD2 ARG 44 - QB ARG 370 OK 28 92 - 31 - 1819=8, 1818/2.5=5...(10) HD2 ARG 44 - QB ARG 70 OK 28 92 - 30 - 1819=8, 1818/2.5=5...(10) HD3 ARG 108 - QB ARG 370 OK 15 76 - 19 - 2.5/217=2, 1188/2.5=2...(10) HD3 ARG 108 - QB ARG 70 OK 15 76 - 19 - 2.5/217=2, 1188/2.5=2...(11) HD3 ARG 70 - HB2 GLU 53 lone 8 86 - 10 - 2591/3.0=2, ~2593=1, 2569=1 HD3 ARG 70 - HB2 GLU 353 lone 8 86 - 10 - 2591/3.0=2, ~2593=1, 2569=1 QD ARG 74 - QB ARG 370 lone 5 65 - 7 - 5.2/2098=3, ~2655=2 QD ARG 74 - QB ARG 70 lone 5 65 - 7 - 5.2/2098=3, ~2655=2 HD3 PRO 75 - HB2 GLU 353 lone 1 82 - 2 - HD3 PRO 75 - HB2 GLU 53 lone 1 82 - 2 - HD2 ARG 44 - HB2 GLU 53 lone 1 75 - 2 - HD2 ARG 44 - HB2 GLU 353 lone 1 75 - 2 - HD3 ARG 108 - HB2 GLU 353 lone 0 60 - 1 - HD3 ARG 108 - HB2 GLU 53 lone 0 60 - 1 - QD ARG 74 - HB2 GLU 353 lone 0 51 - 1 - QD ARG 74 - HB2 GLU 53 lone 0 51 - 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 - 3.2=100 HD2 ARG 70 + QB ARG 370 OK 82 100 - 82 - 2576=11, 2588/2.5=9...(42) HA LEU 73 - QB ARG 370 OK 35 100 - 35 - 214/2.5=5, 3.6/2098=4...(10) HA LEU 73 - QB ARG 70 OK 34 100 - 34 - 214/2.5=5, 3.6/2098=4...(10) QD ARG 103 - QB ARG 370 OK 10 93 - 11 - 274/4.0=1, 3561/3.3=1 QD ARG 103 - QB ARG 70 poor 10 93 - 10 - 274/4.0=1, 3561/3.2=1 HD2 ARG 70 - HB2 GLU 53 lone 8 87 - 9 - 2593/3.0=2, 2576=1 HD2 ARG 70 - HB2 GLU 353 lone 8 87 - 9 - 2593/3.0=2, 2576=1 HD3 PRO 97 - QB ARG 370 lone 4 99 - 4 - HD3 PRO 97 - QB ARG 70 lone 4 99 - 4 - HA LEU 73 - HB2 GLU 353 lone 4 86 - 4 - HA LEU 73 - HB2 GLU 53 lone 4 86 - 4 - HB2 PHE 50 - HB2 GLU 353 lone 2 46 - 5 - ~2089=2, ~276=1 HB2 PHE 50 - HB2 GLU 53 lone 2 46 - 5 - ~2089=2, ~276=1 HD3 PRO 97 - HB2 GLU 353 lone 2 85 - 2 - HD3 PRO 97 - HB2 GLU 53 lone 2 85 - 2 - QD ARG 124 - QB ARG 370 lone 1 98 - 1 - QD ARG 124 - QB ARG 70 lone 1 98 - 1 - QD ARG 46 - QB ARG 370 lone 1 73 - 1 - QD ARG 46 - QB ARG 70 lone 1 73 - 1 - QD ARG 103 - HB2 GLU 353 lone 0 77 - 1 - QD ARG 103 - HB2 GLU 53 lone 0 77 - 1 - HB2 PHE 50 - QB ARG 70 lone 0 60 - 1 - HB2 PHE 50 - QB ARG 370 lone 0 60 - 1 - QD ARG 124 - HB2 GLU 353 lone 0 83 - 0 - QD ARG 124 - HB2 GLU 53 lone 0 83 - 0 - QD ARG 46 - HB2 GLU 353 lone 0 58 - 0 - QD ARG 46 - HB2 GLU 53 lone 0 58 - 0 - Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 4 out of 10 assignments used, quality = 0.95: HD3 ARG 70 + HG2 ARG 70 OK 74 74 - 100 - 3.0=100 HD3 ARG 70 + HG2 ARG 370 OK 57 74 - 77 - 2566/1.8=11, 1.8/2586=10...(29) HD3 PRO 75 + HG2 ARG 370 OK 33 76 - 44 - 2678/1.8=6, 2688/3.9=6...(18) HD3 PRO 75 + HG2 ARG 70 OK 33 76 - 43 - 2678/1.8=6, 2688/3.8=6...(17) HD2 ARG 44 - HG2 ARG 370 OK 22 73 - 31 - 1818=7, 1819/2.5=7...(9) HD2 ARG 44 - HG2 ARG 70 OK 22 73 - 31 - 1818=7, 1819/2.5=7...(9) HD3 ARG 108 - HG2 ARG 370 poor 6 42 - 15 - 2.5/2575=3, ~3630=1...(8) HD3 ARG 108 - HG2 ARG 70 poor 6 42 - 15 - 2.5/2575=3, ~3630=1...(9) QD ARG 74 - HG2 ARG 370 lone 4 54 - 7 - 5.2/2608=5 QD ARG 74 - HG2 ARG 70 lone 4 54 - 7 - 5.2/2608=5 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 60 75 - 79 - 2588/1.8=12, 3.0/2575=10...(30) HA LEU 73 + HG2 ARG 370 OK 25 78 - 32 - 3.6/2608=8, 2588/1.8=4...(10) HA LEU 73 + HG2 ARG 70 OK 24 78 - 31 - 3.6/2608=8, 2588/1.8=4...(9) QD ARG 103 - HG2 ARG 370 lone 7 74 - 9 - 2588/1.8=1, 274/5.0=1 QD ARG 103 - HG2 ARG 70 lone 7 74 - 9 - 2588/1.8=1, 274/5.0=1 HD3 PRO 97 - HG2 ARG 370 lone 3 78 - 4 - HD3 PRO 97 - HG2 ARG 70 lone 3 78 - 4 - QD ARG 46 - HG2 ARG 370 lone 1 59 - 1 - QD ARG 46 - HG2 ARG 70 lone 1 59 - 1 - 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 0 50 - 1 - HB2 PHE 50 - HG2 ARG 370 lone 0 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 65 86 - 76 - 2566=13, 1.8/2588=11...(30) HD3 PRO 75 + HG3 ARG 370 OK 41 89 - 46 - 2678=7, 1.8/2594=7...(16) HD3 PRO 75 - HG3 ARG 70 OK 41 89 - 46 - 1.8/2594=7, 2678=6...(16) HD2 ARG 44 - HG3 ARG 370 OK 26 85 - 30 - 1819/2.5=6, 1818/1.8=6...(9) HD2 ARG 44 - HG3 ARG 70 OK 26 85 - 30 - 1819/2.5=6, 1818/1.8=6...(9) HD3 ARG 108 - HG3 ARG 370 poor 8 51 - 17 - ~2575=1, ~3630=1...(7) HD3 ARG 108 - HG3 ARG 70 poor 8 51 - 16 - ~2575=1, ~3630=1...(7) QD ARG 74 - HG3 ARG 370 lone 5 65 - 8 - 5.2/2604=5 QD ARG 74 - HG3 ARG 70 lone 5 65 - 8 - 5.2/2604=5 Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.46 A): 2 out of 14 assignments used, quality = 0.97: HD2 ARG 70 + HG3 ARG 70 OK 90 90 - 100 - 3.0=100 HD2 ARG 70 + HG3 ARG 370 OK 67 90 - 75 - 2571=14, 1.8/2566=10...(29) HA LEU 73 - HG3 ARG 370 OK 24 89 - 27 - 3.6/2604=7, 2586/1.8=4...(8) HA LEU 73 - HG3 ARG 70 OK 24 89 - 27 - 3.6/2604=7, 2586/1.8=4...(8) QD ARG 103 - HG3 ARG 370 lone 6 80 - 8 - 2586/1.8=1 QD ARG 103 - HG3 ARG 70 lone 6 80 - 8 - HD3 PRO 97 - HG3 ARG 370 lone 4 88 - 5 - HD3 PRO 97 - HG3 ARG 70 lone 4 88 - 4 - QD ARG 124 - HG3 ARG 370 lone 1 86 - 1 - QD ARG 124 - HG3 ARG 70 lone 1 86 - 1 - QD ARG 46 - HG3 ARG 370 lone 1 60 - 1 - QD ARG 46 - HG3 ARG 70 lone 1 60 - 1 - HB2 PHE 50 - HG3 ARG 70 lone 0 49 - 1 - HB2 PHE 50 - HG3 ARG 370 lone 0 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 74 90 - 82 - 213=15, 1193/1.8=15...(25) HD3 PRO 109 - HG3 ARG 370 OK 25 73 - 34 - 1193/1.8=5, 215/2.5=5...(13) HD3 PRO 109 - HG3 ARG 70 OK 24 73 - 33 - 215/2.5=5, 1193/1.8=4...(13) Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 6 out of 24 assignments used, quality = 0.95: HD2 PRO 75 + HD3 ARG 370 OK 62 100 - 62 - 4.8/2605=11, 2592/1.8=10...(19) HD2 PRO 75 + HD3 ARG 70 OK 62 100 - 62 - 4.8/2605=11, 2592/1.8=10...(18) HA GLN 71 + HD3 ARG 70 OK 32 89 - 36 - 2.9/273=9, ~276=7...(8) HA GLN 71 + HD3 ARG 370 OK 27 89 - 31 - 2.9/273=11, ~274=6...(8) HA ILE 100 + HD3 ARG 370 OK 14 92 - 15 - 2592/1.8=3, 3.0/2602=2...(5) HA ILE 100 + HD3 ARG 70 OK 14 92 - 15 - 2592/1.8=3, 3.0/2602=2...(5) QA GLY 121 - HD3 ARG 370 lone 9 85 - 10 - ~1320=2, 2.5/2597=2...(5) QA GLY 121 - HD3 ARG 70 lone 8 85 - 10 - ~1320=2, 2.5/2597=1...(5) HA PRO 112 - HD3 ARG 370 lone 4 90 - 5 - HA PRO 112 - HD3 ARG 70 lone 4 90 - 5 - HA PHE 92 - HD3 ARG 370 lone 4 100 - 4 - HA PHE 92 - HD3 ARG 70 lone 4 100 - 4 - HB3 SER 111 - HD3 ARG 370 lone 3 100 - 3 - HB3 SER 111 - HD3 ARG 70 lone 3 100 - 3 - HA ARG 46 - HD3 ARG 70 lone 3 92 - 3 - HA ARG 46 - HD3 ARG 370 lone 2 92 - 3 - HB3 SER 79 - HD3 ARG 370 lone 2 100 - 2 - HB3 SER 79 - HD3 ARG 70 lone 2 100 - 2 - HA GLN 105 - HD3 ARG 70 lone 2 78 - 2 - HA GLN 105 - HD3 ARG 370 lone 2 78 - 2 - HA GLN 91 - HD3 ARG 370 lone 2 68 - 2 - HA GLN 91 - HD3 ARG 70 lone 2 68 - 2 - 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 = 0.53: HA GLU 67 + HD3 ARG 70 OK 23 100 - 23 - 2593/1.8=7, 2596/3.0=5...(6) HA GLU 67 + HD3 ARG 370 OK 23 100 - 23 - 2593/1.8=6, 3.0/2602=5...(6) HA GLU 53 + HD3 ARG 70 OK 11 83 - 13 - 2593/1.8=3, 2596/3.0=2, 94/3.2=1 HA GLU 53 + HD3 ARG 370 OK 11 83 - 13 - 2593/1.8=3, 2596/3.0=2, 94/3.3=1 HA GLU 60 - HD3 ARG 370 lone 10 97 - 10 - 2593/1.8=3, 2596/3.0=2 HA GLU 60 - HD3 ARG 70 lone 9 97 - 10 - 2593/1.8=3, 2596/3.0=2 HA GLU 76 - HD3 ARG 370 poor 8 83 - 10 - ~1009=2, 2593/1.8=2, 2596/3.0=2 HA GLU 76 - HD3 ARG 70 poor 8 83 - 10 - ~1009=2, 2593/1.8=2, 2596/3.0=2 HA LEU 86 - HD3 ARG 370 lone 6 76 - 8 - 2593/1.8=2 HA LEU 118 - HD3 ARG 370 lone 6 81 - 7 - 196/6.1=2, 2593/1.8=1 HA LEU 86 - HD3 ARG 70 lone 6 76 - 7 - 2593/1.8=2 HA LEU 118 - HD3 ARG 70 lone 5 81 - 6 - 196/6.3=2, 2593/1.8=1 HA ALA 117 - HD3 ARG 370 lone 4 63 - 7 - 2593/1.8=1, 2596/3.0=1 HA ALA 117 - HD3 ARG 70 lone 4 63 - 7 - 2593/1.8=1, 2596/3.0=1 HA3 GLY 39 - HD3 ARG 370 lone 4 100 - 4 - 2593/1.8=1 HA3 GLY 39 - HD3 ARG 70 lone 4 100 - 4 - 2593/1.8=1 HA2 GLY 57 - HD3 ARG 370 lone 3 100 - 3 - HA2 GLY 57 - HD3 ARG 70 lone 2 100 - 2 - Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 6 out of 20 assignments used, quality = 0.92: HD2 PRO 75 + HD2 ARG 370 OK 56 100 - 56 - 2594/3.0=9, 4.8/2606=9...(18) HD2 PRO 75 + HD2 ARG 70 OK 55 100 - 55 - 2594/3.0=9, 4.8/2606=9...(18) HA GLN 71 + HD2 ARG 70 OK 25 81 - 31 - ~276=6, ~2098=6, ~273=6...(7) HA GLN 71 + HD2 ARG 370 OK 21 81 - 26 - ~273=7, 2.9/274=6...(7) HA ILE 100 + HD2 ARG 370 OK 15 97 - 16 - 3.0/2601=2, 2590/1.8=2...(8) HA ILE 100 + HD2 ARG 70 OK 15 97 - 16 - 3.0/2601=2, 2590/1.8=2...(8) QA GLY 121 - HD2 ARG 370 lone 7 76 - 9 - ~1320=2, 2.5/2599=1, 2590/1.8=1 QA GLY 121 - HD2 ARG 70 lone 7 76 - 9 - ~1320=2, 2.5/2599=1, 2590/1.8=1 HA PRO 112 - HD2 ARG 370 lone 3 83 - 4 - HA PHE 92 - HD2 ARG 370 lone 3 99 - 3 - HA PHE 92 - HD2 ARG 70 lone 3 99 - 3 - HA PRO 112 - HD2 ARG 70 lone 3 83 - 4 - HB3 SER 111 - HD2 ARG 370 lone 3 99 - 3 - HB3 SER 111 - HD2 ARG 70 lone 3 99 - 3 - HA ARG 46 - HD2 ARG 70 lone 2 85 - 2 - HA ARG 46 - HD2 ARG 370 lone 2 85 - 2 - HB3 SER 79 - HD2 ARG 370 lone 2 100 - 2 - HB3 SER 79 - HD2 ARG 70 lone 2 100 - 2 - HA GLN 105 - HD2 ARG 70 lone 1 68 - 2 - HA GLN 105 - HD2 ARG 370 lone 1 68 - 2 - Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 4 out of 18 assignments used, quality = 0.48: HA GLU 67 + HD2 ARG 70 OK 20 100 - 20 - 2591/1.8=5, 2596/3.0=4...(6) HA GLU 67 + HD2 ARG 370 OK 19 100 - 20 - 2591/1.8=5, 3.0/2601=4...(6) HA GLU 53 + HD2 ARG 70 OK 10 90 - 11 - 2591/1.8=3, 2596/3.0=2, 94/3.2=1 HA GLU 53 + HD2 ARG 370 OK 10 90 - 11 - 2591/1.8=3, 2596/3.0=2, 94/3.3=1 HA GLU 60 - HD2 ARG 370 lone 8 99 - 8 - 2591/1.8=2, 2596/3.0=2 HA GLU 60 - HD2 ARG 70 lone 8 99 - 8 - 2591/1.8=2, 2596/3.0=2 HA GLU 76 - HD2 ARG 370 lone 6 73 - 9 - 2591/1.8=2, ~1009=2, 2596/3.0=2 HA GLU 76 - HD2 ARG 70 lone 6 73 - 8 - 2591/1.8=2, ~1009=2, 2596/3.0=1 HA LEU 86 - HD2 ARG 370 lone 5 65 - 8 - 2591/1.8=1 HA LEU 86 - HD2 ARG 70 lone 5 65 - 8 - 2591/1.8=1 HA LEU 118 - HD2 ARG 370 lone 4 71 - 6 - 196/6.1=2, 2591/1.8=1 HA ALA 117 - HD2 ARG 70 lone 4 73 - 6 - 2591/1.8=1 HA ALA 117 - HD2 ARG 370 lone 4 73 - 6 - 2591/1.8=1 HA LEU 118 - HD2 ARG 70 lone 4 71 - 6 - 196/6.3=2, 2591/1.8=1 HA3 GLY 39 - HD2 ARG 370 lone 4 99 - 4 - HA3 GLY 39 - HD2 ARG 70 lone 3 99 - 3 - HA2 GLY 57 - HD2 ARG 370 lone 2 98 - 2 - HA2 GLY 57 - HD2 ARG 70 lone 2 98 - 2 - Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 6 out of 18 assignments used, quality = 0.90: HD2 PRO 75 + HG3 ARG 370 OK 57 89 - 64 - 2682=11, 1.8/2678=10...(20) HD2 PRO 75 + HG3 ARG 70 OK 57 89 - 64 - 2682=10, 1.8/2678=10...(19) HA GLN 71 + HG3 ARG 70 OK 17 56 - 31 - ~276=7, ~2098=7, ~285=6...(7) HA GLN 71 + HG3 ARG 370 OK 16 56 - 29 - 2630/5.0=6, ~273=5...(8) HA ILE 100 + HG3 ARG 370 OK 11 88 - 12 - 2592/3.0=2, 2590/3.0=1...(5) HA ILE 100 + HG3 ARG 70 OK 11 88 - 12 - 2592/3.0=2, 2590/3.0=1...(5) QA GLY 121 - HG3 ARG 370 lone 5 51 - 9 - 2.5/1320=3, ~2607=1 QA GLY 121 - HG3 ARG 70 lone 4 51 - 9 - 2.5/1320=3, ~2607=1 HA PHE 92 - HG3 ARG 370 lone 3 83 - 3 - HA PHE 92 - HG3 ARG 70 lone 3 83 - 3 - HA PRO 112 - HG3 ARG 370 lone 3 58 - 4 - HA PRO 112 - HG3 ARG 70 lone 3 58 - 4 - HB3 SER 79 - HG3 ARG 70 lone 2 87 - 3 - HB3 SER 79 - HG3 ARG 370 lone 2 87 - 3 - HB3 SER 111 - HG3 ARG 370 lone 2 84 - 3 - HB3 SER 111 - HG3 ARG 70 lone 2 84 - 3 - HA ARG 46 - HG3 ARG 70 lone 1 60 - 2 - HA ARG 46 - HG3 ARG 370 lone 1 60 - 2 - Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 6 out of 18 assignments used, quality = 0.67: HA GLU 67 + HG3 ARG 70 OK 27 89 - 31 - 2481/5.0=8, 2593/3.0=6...(8) HA GLU 67 + HG3 ARG 370 OK 25 89 - 28 - 2593/3.0=6, 2591/3.0=5...(7) HA GLU 53 + HG3 ARG 70 OK 12 77 - 16 - 2593/3.0=3, 2591/3.0=3...(4) HA GLU 53 + HG3 ARG 370 OK 12 77 - 16 - 2593/3.0=3, 2591/3.0=3...(4) HA GLU 60 + HG3 ARG 370 OK 12 88 - 13 - 2593/3.0=3, 2591/3.0=2...(4) HA GLU 60 + HG3 ARG 70 OK 11 88 - 13 - 2593/3.0=2, 2591/3.0=2...(4) HA GLU 76 - HG3 ARG 370 poor 10 60 - 16 - 3.0/1009=4, 3.6/1019=2...(4) HA GLU 76 - HG3 ARG 70 poor 9 60 - 16 - 3.0/1009=4, 3.6/1019=2...(4) HA ALA 117 - HG3 ARG 370 lone 6 60 - 9 - 2593/3.0=1, 2591/3.0=1 HA ALA 117 - HG3 ARG 70 lone 6 60 - 9 - 2593/3.0=1, 2591/3.0=1 HA LEU 118 - HG3 ARG 370 lone 5 58 - 9 - 196/4.9=3, 2591/3.0=1...(4) HA LEU 118 - HG3 ARG 70 lone 5 58 - 9 - 196/5.0=3, 2591/3.0=1...(4) HA LEU 86 - HG3 ARG 370 lone 5 53 - 9 - 2593/3.0=2, 2591/3.0=1...(4) HA LEU 86 - HG3 ARG 70 lone 5 53 - 9 - 2593/3.0=2, 2591/3.0=1...(4) HA3 GLY 39 - HG3 ARG 370 lone 5 88 - 5 - 196/4.9=1, 2593/3.0=1 HA3 GLY 39 - HG3 ARG 70 lone 4 88 - 5 - 196/5.0=1, 2593/3.0=1 HA2 GLY 57 - HG3 ARG 370 lone 3 86 - 3 - HA2 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 88 100 - 88 - 2607/3.0=14, 2599/1.8=11...(27) H ARG 70 + HD3 ARG 70 OK 88 100 - 88 - 6.3=51, 2607/3.0=15...(17) H LEU 73 - HD3 ARG 370 OK 20 60 - 33 - 4.6/2605=12, 319/4.9=5...(8) H LEU 73 - HD3 ARG 70 OK 19 60 - 32 - 4.6/2605=12, 319/5.2=5...(8) H VAL 104 - HD3 ARG 370 OK 15 100 - 15 - 729/1.8=3, 2607/3.0=2...(6) H VAL 104 - HD3 ARG 70 OK 15 100 - 15 - 729/1.8=3, 2607/3.0=2...(6) H GLY 121 - HD3 ARG 370 OK 13 100 - 12 - 1320/3.0=4, 2607/3.0=2...(4) H GLY 121 - HD3 ARG 70 OK 12 100 - 12 - 1320/3.0=4, 2607/3.0=2...(4) H ALA 115 - HD3 ARG 370 lone 6 90 - 7 - 2607/3.0=1 H ALA 115 - HD3 ARG 70 lone 6 90 - 7 - H GLU 41 - HD3 ARG 370 lone 5 100 - 4 - H GLU 41 - HD3 ARG 70 lone 4 100 - 4 - 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): 2 out of 6 assignments used, quality = 0.67: HE ARG 44 + HD3 ARG 370 OK 42 89 - 48 - 2600/1.8=14, 654/3.0=8...(13) HE ARG 44 + HD3 ARG 70 OK 42 89 - 48 - 2600/1.8=14, 654/3.0=8...(12) H ARG 66 - HD3 ARG 70 poor 8 68 - 12 - 4.6/2602=5, 2600/1.8=3 H ARG 66 - HD3 ARG 370 poor 8 68 - 12 - 4.6/2602=5, 2600/1.8=3 H LEU 65 - HD3 ARG 370 lone 7 81 - 9 - 2600/1.8=3, 4.8/2567=2 H LEU 65 - HD3 ARG 70 lone 7 81 - 9 - 2600/1.8=3, 4.8/2567=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 - 2607/3.0=12, 3.0/214=12...(24) H ARG 70 + HD2 ARG 70 OK 82 99 - 83 - 6.3=44, 989/3.2=14...(15) H LEU 73 - HD2 ARG 370 OK 29 76 - 39 - 4.6/2606=10, 319/4.9=6...(13) H LEU 73 - HD2 ARG 70 OK 29 76 - 38 - 4.6/2606=10, 319/5.2=5...(13) H VAL 104 - HD2 ARG 370 OK 19 100 - 19 - 729=3, 2597/1.8=2...(8) H VAL 104 - HD2 ARG 70 OK 19 100 - 19 - 729=3, 2597/1.8=2...(8) H GLY 121 - HD2 ARG 370 OK 12 100 - 12 - 1320/3.0=3, 2597/1.8=2...(4) H GLY 121 - HD2 ARG 70 OK 12 100 - 12 - 1320/3.0=3, 2597/1.8=2...(4) H ALA 115 - HD2 ARG 370 lone 6 78 - 7 - H ALA 115 - HD2 ARG 70 lone 6 78 - 7 - H GLU 41 - HD2 ARG 370 lone 5 99 - 5 - 729=1 H GLU 41 - HD2 ARG 70 lone 5 99 - 5 - 729=1 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): 2 out of 6 assignments used, quality = 0.63: HE ARG 44 + HD2 ARG 70 OK 39 89 - 44 - 2598/1.8=15, 654/3.0=8...(10) HE ARG 44 + HD2 ARG 370 OK 39 89 - 44 - 2598/1.8=15, 654/3.0=8...(10) H ARG 66 - HD2 ARG 370 poor 8 68 - 12 - 4.6/2601=5, 2598/1.8=3 H ARG 66 - HD2 ARG 70 poor 8 68 - 12 - 4.6/2601=5, 2598/1.8=3 H LEU 65 - HD2 ARG 370 lone 7 81 - 9 - 2598/1.8=3, 4.8/2570=2 H LEU 65 - HD2 ARG 70 lone 7 81 - 9 - 2598/1.8=3, 4.8/2570=2 Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 8 out of 12 assignments used, quality = 0.71: H GLU 67 + HD2 ARG 70 OK 22 100 - 22 - 2602/1.8=6, 3.0/2593=6...(6) H GLU 67 + HD2 ARG 370 OK 22 100 - 22 - 2602/1.8=6, 3.0/2593=6...(6) HH2 TRP 72 + HD2 ARG 370 OK 13 95 - 14 - 2602/1.8=3, 184=3...(5) HZ2 TRP 72 + HD2 ARG 370 OK 12 83 - 15 - 2602/1.8=3, 2.5/184=2...(5) HH2 TRP 72 + HD2 ARG 70 OK 12 95 - 13 - 184=3, 2602/1.8=3...(5) HZ2 TRP 72 + HD2 ARG 70 OK 12 83 - 14 - 2602/1.8=3, 2.5/184=2...(5) H ILE 100 + HD2 ARG 370 OK 11 76 - 15 - 2602/1.8=2, 3.0/2592=2...(5) H ILE 100 + HD2 ARG 70 OK 11 76 - 14 - 2602/1.8=2, 3.0/2592=2...(5) H ARG 103 - HD2 ARG 370 poor 8 63 - 12 - 2602/1.8=2, 4.6/729=2...(4) QE PHE 47 - HD2 ARG 370 lone 7 90 - 8 - 195/6.1=3, 2602/1.8=2 H ARG 103 - HD2 ARG 70 poor 7 63 - 12 - 2602/1.8=2, 4.6/729=2, 3.8/449=1 QE PHE 47 - HD2 ARG 70 lone 7 90 - 7 - 195/6.3=3, 2602/1.8=2 Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 6 out of 12 assignments used, quality = 0.65: H GLU 67 + HD3 ARG 70 OK 24 100 - 25 - 2601/1.8=7, 3.0/2591=6...(6) H GLU 67 + HD3 ARG 370 OK 24 100 - 24 - 2601/1.8=7, 3.0/2591=6...(6) HZ2 TRP 72 + HD3 ARG 370 OK 12 83 - 15 - 2601/1.8=4, ~2601=3...(4) HH2 TRP 72 + HD3 ARG 370 OK 12 95 - 12 - 2601/1.8=4, ~2601=3...(4) HZ2 TRP 72 + HD3 ARG 70 OK 12 83 - 14 - 2601/1.8=4, ~184=3...(4) HH2 TRP 72 + HD3 ARG 70 OK 11 95 - 12 - 2601/1.8=4, ~2601=2...(4) H ILE 100 - HD3 ARG 370 poor 10 76 - 13 - 2601/1.8=3, ~2592=2...(4) H ILE 100 - HD3 ARG 70 poor 10 76 - 13 - 2601/1.8=3, ~2592=2...(4) QE PHE 47 - HD3 ARG 370 lone 9 90 - 10 - 195/6.1=4, 2601/1.8=2 H ARG 103 - HD3 ARG 370 poor 8 63 - 13 - 3.6/1589=3, 2601/1.8=2 QE PHE 47 - HD3 ARG 70 lone 8 90 - 9 - 195/6.3=3, 2601/1.8=2 H ARG 103 - HD3 ARG 70 poor 8 63 - 12 - 3.6/1589=3, 2601/1.8=2 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 86 90 - 96 - 5.0=83, 2607/1.8=17...(18) H ARG 70 + HG3 ARG 370 OK 76 90 - 84 - 2607/1.8=15, 3.0/2589=13...(25) H LEU 73 - HG3 ARG 370 OK 17 49 - 36 - 4.6/2604=10, 319/3.9=5...(10) H LEU 73 - HG3 ARG 70 OK 17 49 - 35 - 4.6/2604=10, 319/3.8=5...(9) H GLY 121 - HG3 ARG 370 OK 14 90 - 16 - 1320=5, 2607/1.8=2...(4) H GLY 121 - HG3 ARG 70 OK 14 90 - 15 - 1320=5, 2607/1.8=2...(4) H VAL 104 - HG3 ARG 370 OK 13 90 - 15 - 2607/1.8=2, 729/3.0=2...(6) H VAL 104 - HG3 ARG 70 OK 13 90 - 15 - 2607/1.8=2, 729/3.0=2...(6) H ALA 115 - HG3 ARG 370 lone 5 77 - 7 - 2607/1.8=1 H ALA 115 - HG3 ARG 70 lone 5 77 - 7 - 2607/1.8=1 H GLU 41 - HG3 ARG 370 lone 4 90 - 4 - H GLU 41 - HG3 ARG 70 lone 4 90 - 4 - H GLY 128 - HG3 ARG 370 lone 1 63 - 1 - H GLY 128 - HG3 ARG 70 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 = 0.87: H ARG 74 + HG3 ARG 370 OK 64 87 - 73 - 2608/1.8=18, 2610/3.9=17...(18) H ARG 74 + HG3 ARG 70 OK 63 87 - 73 - 2608/1.8=18, 2610/3.8=17...(19) H ARG 48 - HG3 ARG 370 lone 5 51 - 9 - 2608/1.8=2, 2605/3.0=1...(4) H ARG 48 - HG3 ARG 70 lone 5 51 - 9 - 2608/1.8=2, 2605/3.0=1...(4) Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.01 A): 2 out of 4 assignments used, quality = 0.86: H ARG 74 + HD3 ARG 370 OK 63 99 - 64 - 2604/3.0=16, 2606/1.8=16...(12) H ARG 74 + HD3 ARG 70 OK 62 99 - 63 - 2604/3.0=16, 2606/1.8=16...(12) H ARG 48 - HD3 ARG 370 lone 6 63 - 9 - 2606/1.8=2, 2608/3.0=1 H ARG 48 - HD3 ARG 70 lone 6 63 - 9 - 2606/1.8=2, 2608/3.0=1 Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.26 A): 2 out of 4 assignments used, quality = 0.91: H ARG 74 + HD2 ARG 370 OK 70 100 - 70 - 2605/1.8=18, 2608/3.0=17...(14) H ARG 74 + HD2 ARG 70 OK 69 100 - 69 - 2605/1.8=18, 2608/3.0=17...(14) H ARG 48 - HD2 ARG 370 lone 7 89 - 8 - 2605/1.8=2, 2608/3.0=2 H ARG 48 - HD2 ARG 70 lone 7 89 - 8 - 2605/1.8=2, 2608/3.0=2 Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.27 A): 2 out of 12 assignments used, quality = 0.88: H ARG 70 + HG2 ARG 70 OK 67 77 - 86 - 5.0=63, 3.0/1193=16...(12) H ARG 70 + HG2 ARG 370 OK 63 77 - 81 - 3.0/1193=12, 2603/1.8=9...(28) H VAL 104 - HG2 ARG 370 poor 9 75 - 12 - 729/3.0=2, 2603/1.8=2...(6) H VAL 104 - HG2 ARG 70 poor 8 75 - 11 - 729/3.0=2, 2603/1.8=2...(6) H GLY 121 - HG2 ARG 370 lone 7 75 - 10 - 1320/1.8=3, 2597/3.0=1 H GLY 121 - HG2 ARG 70 lone 7 75 - 9 - 1320/1.8=3, 2597/3.0=1 H ALA 115 - HG2 ARG 370 lone 4 70 - 6 - H ALA 115 - HG2 ARG 70 lone 4 70 - 6 - H GLU 41 - HG2 ARG 370 lone 3 77 - 3 - H GLU 41 - HG2 ARG 70 lone 3 77 - 3 - H GLY 128 - HG2 ARG 370 lone 1 59 - 1 - H GLY 128 - HG2 ARG 70 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 = 0.76: H ARG 74 + HG2 ARG 370 OK 51 78 - 66 - 2604/1.8=18, 2610/3.9=16...(14) H ARG 74 + HG2 ARG 70 OK 50 78 - 65 - 2604/1.8=18, 2610/3.8=17...(14) H ARG 48 - HG2 ARG 370 lone 5 58 - 8 - 2606/3.0=1, 2604/1.8=1...(4) H ARG 48 - HG2 ARG 70 lone 5 58 - 8 - 2606/3.0=1, 2604/1.8=1...(4) 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 - 3.0=100 H ARG 70 + HA ARG 370 OK 62 100 - 62 - 197=15, 3.2/215=8...(19) H VAL 104 - HA ARG 370 OK 11 99 - 11 - 222/3.6=1, 728/2.5=1 H VAL 104 - HA ARG 70 OK 11 99 - 11 - 222/3.6=1, 728/2.5=1 H GLY 121 - HA ARG 370 lone 6 99 - 6 - 1320/3.9=2 H GLY 121 - HA ARG 70 lone 6 99 - 6 - 1320/3.8=2 H ALA 115 - HA ARG 370 lone 6 96 - 6 - H ALA 115 - HA ARG 70 lone 6 96 - 6 - H GLU 41 - HA ARG 370 lone 3 100 - 3 - H GLU 41 - HA ARG 70 lone 3 100 - 3 - H GLY 128 - HA ARG 370 lone 1 85 - 1 - H GLY 128 - HA ARG 70 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 = 0.86: H ARG 74 + HA ARG 370 OK 63 100 - 63 - 314=16, 2608/3.9=8...(18) H ARG 74 + HA ARG 70 OK 62 100 - 63 - 314=16, 2604/3.8=8...(18) H ARG 48 - HA ARG 370 lone 4 71 - 6 - H ARG 48 - HA ARG 70 lone 4 71 - 5 - 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 72 100 - 73 - 3.2/2624=9, 2.5/2613=8...(35) QB GLU 67 - HG2 GLN 71 OK 24 81 - 30 - 2.5/2455=4, 2.5/2452=4...(13) QB GLU 67 - HG2 GLN 371 OK 23 81 - 29 - 2.5/2455=4, 2.5/2452=4...(13) HB3 GLN 64 - HG2 GLN 371 OK 18 100 - 18 - 224=2, 1.8/162=1, 2612/1.8=1 HB3 GLN 64 - HG2 GLN 71 OK 18 100 - 18 - 224=2, 1.8/162=1, 2612/1.8=1 HB2 LEU 118 - HG2 GLN 371 OK 11 78 - 14 - 3.1/2618=2, 3.1/2618=2...(7) HB2 LEU 118 - HG2 GLN 71 OK 10 78 - 13 - 3.1/2618=2, 3.1/2618=2...(6) HB2 LEU 68 - HG2 GLN 71 lone 8 83 - 9 - 3.0/2488=2, 3.1/2507=2 HB2 LEU 68 - HG2 GLN 371 lone 7 83 - 8 - 3.1/2507=2, 3.0/2488=2 QG GLU 90 - HG2 GLN 371 lone 3 100 - 3 - QG GLU 90 - HG2 GLN 71 lone 3 100 - 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 - HG3 MET 83 - HG2 GLN 371 lone 1 99 - 1 - HG3 MET 83 - HG2 GLN 71 lone 1 99 - 1 - 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 0 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 64 100 - 65 - 2613/2.5=8, 1.8/2611=7...(31) HG3 GLN 64 + HB3 GLN 64 OK 48 49 - 98 - 3.0=97, 2334/1.8=9...(12) HG3 GLN 64 - HB3 GLN 364 OK 31 49 - 64 - 2335=8, 1.8/1345=8...(29) QG GLN 107 - QB GLN 71 OK 16 92 - 17 - 3626/3.2=5, 3625/3.9=3...(5) QG GLN 107 - QB GLN 371 OK 16 92 - 17 - 3626/3.4=5, 3625/3.9=3...(5) HG3 GLN 71 - HB3 GLN 364 OK 13 90 - 14 - 1.8/2611=2, 2613/3.0=1, ~162=1 HG3 GLN 71 - HB3 GLN 64 OK 13 90 - 14 - 1.8/2611=2, 2613/3.0=1, ~162=1 HG3 GLN 64 - QB GLN 71 poor 9 60 - 14 - 1.8/1345=2, 2335=2, 3.0/2323=1 HG3 GLN 64 - QB GLN 371 poor 8 60 - 14 - 1.8/1345=2, 2335=2, 3.0/2323=1 QB GLU 90 - HB3 GLN 64 lone 6 74 - 8 - 376=1 QB GLU 90 - HB3 GLN 364 lone 6 74 - 8 - 376=1 QG GLN 82 - QB GLN 71 lone 6 99 - 6 - QG GLN 82 - QB GLN 371 lone 6 99 - 6 - HG3 GLN 59 - HB3 GLN 364 lone 2 90 - 2 - HG3 GLN 59 - HB3 GLN 64 lone 2 90 - 2 - QB GLU 90 - QB GLN 371 lone 2 87 - 2 - QB GLU 90 - QB GLN 71 lone 2 87 - 2 - HG2 GLU 113 - HB3 GLN 364 lone 2 83 - 2 - HG2 GLU 113 - HB3 GLN 64 lone 2 83 - 2 - QG GLN 107 - HB3 GLN 64 lone 1 79 - 2 - QG GLN 107 - HB3 GLN 364 lone 1 79 - 2 - HG3 GLN 59 - QB GLN 71 lone 1 100 - 1 - HG3 GLN 59 - QB GLN 371 lone 1 100 - 1 - HG2 GLU 113 - QB GLN 71 lone 1 96 - 1 - HG2 GLU 113 - QB GLN 371 lone 1 96 - 1 - QG GLN 82 - HB3 GLN 64 lone 1 87 - 1 - QG GLN 82 - HB3 GLN 364 lone 1 87 - 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 50 99 - 50 - 2611/2.5=5, 2623/3.5=4...(25) HG2 GLN 64 - HG3 GLN 371 poor 10 95 - 11 - 1345/2.5=1 HG2 GLN 64 - HG3 GLN 71 poor 10 95 - 10 - 1345/2.5=1 HG2 GLN 71 - QG GLN 82 lone 4 99 - 4 - HG2 GLN 71 - QG GLN 382 lone 4 99 - 4 - HB3 ASP 120 - HG3 GLN 371 lone 1 99 - 1 - HB3 ASP 120 - HG3 GLN 71 lone 1 99 - 1 - HA ARG 44 - QG GLN 82 lone 1 82 - 1 - HB3 ASP 120 - QG GLN 82 lone 1 99 - 1 - HA ARG 44 - QG GLN 382 lone 1 82 - 1 - HA ARG 44 - HG3 GLN 71 lone 1 83 - 1 - HA ARG 44 - HG3 GLN 371 lone 1 83 - 1 - HG2 GLN 64 - QG GLN 82 lone 1 94 - 1 - HG2 GLN 64 - QG GLN 382 lone 1 94 - 1 - HB3 ASP 120 - QG GLN 382 lone 1 99 - 1 - QB PRO 40 - HG3 GLN 371 lone 1 76 - 1 - QB PRO 40 - HG3 GLN 71 lone 1 76 - 1 - QB PRO 40 - QG GLN 82 lone 1 75 - 1 - QB PRO 40 - QG GLN 382 lone 0 75 - 1 - Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 4 out of 12 assignments used, quality = 0.55: QB ALA 63 + HG2 GLN 371 OK 25 98 - 25 - 2616/1.8=8, ~896=4...(7) QB ALA 63 + HG2 GLN 71 OK 24 98 - 24 - 2616/1.8=8, ~896=3...(7) HG12 ILE 100 + HG2 GLN 371 OK 12 85 - 14 - 2616/1.8=4, 286/4.9=3...(5) HG12 ILE 100 + HG2 GLN 71 OK 11 85 - 14 - 2616/1.8=4, 286/4.9=3...(4) HB2 LEU 96 - HG2 GLN 371 lone 9 93 - 10 - 2616/1.8=3, 1.8/2618=2, ~2617=1 HB2 LEU 96 - HG2 GLN 71 lone 9 93 - 10 - 2616/1.8=3, 1.8/2618=2, ~2617=1 HB3 LEU 122 - HG2 GLN 371 lone 5 97 - 5 - 2616/1.8=2, 286/4.9=1 QG ARG 74 - HG2 GLN 371 lone 5 63 - 8 - 286/4.9=3, 2616/1.8=2 HB3 LEU 122 - HG2 GLN 71 lone 5 97 - 5 - 2616/1.8=2, 286/4.9=1 QG ARG 74 - HG2 GLN 71 lone 5 63 - 8 - 286/4.9=3, 2616/1.8=2 ?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 = 0.34: QB ALA 63 - HG3 GLN 371 OK 20 98 - 20 - 2614/1.8=7, 2.9/896=4...(5) QB ALA 63 - HG3 GLN 71 OK 18 98 - 19 - 2614/1.8=7, 2.9/896=4...(5) HG12 ILE 100 - HG3 GLN 371 poor 10 85 - 11 - 2614/1.8=4, 286/4.9=2...(5) HG12 ILE 100 - HG3 GLN 71 poor 9 85 - 11 - 2614/1.8=3, 286/4.9=2...(5) HB2 LEU 96 - HG3 GLN 371 lone 7 93 - 8 - 2614/1.8=3, 1.8/2617=1, ~2618=1 HB2 LEU 96 - HG3 GLN 71 lone 7 93 - 7 - 2614/1.8=3, 1.8/2617=1, ~2618=1 QG ARG 74 - HG3 GLN 371 lone 4 63 - 7 - 286/4.9=2, 2614/1.8=2 QG ARG 74 - HG3 GLN 71 lone 4 63 - 6 - 286/4.9=2, 2614/1.8=1 HB3 LEU 122 - HG3 GLN 371 lone 4 97 - 4 - 2614/1.8=2 HB3 LEU 122 - HG3 GLN 71 lone 4 97 - 4 - 2614/1.8=2 QB ALA 63 - QG GLN 382 lone 2 98 - 2 - QB ALA 63 - QG GLN 82 lone 2 98 - 2 - HB2 LEU 96 - QG GLN 382 lone 1 93 - 1 - HB2 LEU 96 - QG GLN 82 lone 1 93 - 1 - QG ARG 74 - QG GLN 382 lone 1 62 - 2 - QG ARG 74 - QG GLN 82 lone 1 62 - 2 - HG12 ILE 100 - QG GLN 382 lone 1 84 - 1 - HG12 ILE 100 - QG GLN 82 lone 1 84 - 1 - HB3 LEU 122 - QG GLN 382 lone 1 96 - 1 - HB3 LEU 122 - QG GLN 82 lone 1 96 - 1 - ?HB3 LEU 73 - HG3 GLN 371 lone 1 54 - 1 - ?HB3 LEU 73 - HG3 GLN 71 lone 1 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 = 0.62: QD2 LEU 118 + HG3 GLN 371 OK 22 98 - 23 - 3934=5, 2.1/3936=4...(7) QD1 LEU 118 + HG3 GLN 371 OK 22 99 - 22 - 3936=5, 2.1/3934=4...(7) QD2 LEU 118 + HG3 GLN 71 OK 21 98 - 22 - 3934=5, 2.1/3936=3...(7) QD1 LEU 118 + HG3 GLN 71 OK 21 99 - 21 - 3936=5, 2.1/3934=3...(6) QD1 LEU 118 - QG GLN 382 lone 9 98 - 9 - 3936=2, 3942/3.3=2, 2.1/3934=2 QD2 LEU 118 - QG GLN 382 lone 9 98 - 9 - 3934=2, 2.1/3936=2, 3937/3.3=1 QD1 LEU 118 - QG GLN 82 lone 8 98 - 8 - 3936=2, 3942/3.4=1, 2.1/3934=1 QD2 LEU 118 - QG GLN 82 lone 8 98 - 8 - 3934=2, 2.1/3936=1, 3937/3.4=1 QG2 ILE 100 - HG3 GLN 371 lone 7 73 - 9 - 3.2/2616=2, 4.0/2626=2...(6) QG2 ILE 100 - HG3 GLN 71 lone 7 73 - 9 - 3.2/2616=2, 4.0/2626=2...(6) HB3 LEU 96 - HG3 GLN 371 lone 6 100 - 5 - 1.8/2616=2, ~2614=1, 2618/1.8=1 HB3 LEU 96 - HG3 GLN 71 lone 5 100 - 5 - 1.8/2616=2, ~2614=1, 2618/1.8=1 ?HB3 LEU 73 - QG GLN 382 lone 3 100 - 3 - 1075/4.3=2 ?HB3 LEU 73 - QG GLN 82 lone 3 100 - 3 - 1075/4.5=2 QD1 LEU 93 - QG GLN 82 lone 2 96 - 2 - QD1 LEU 93 - QG GLN 382 lone 2 96 - 2 - QG1 VAL 88 - HG3 GLN 371 lone 2 89 - 2 - QG1 VAL 88 - HG3 GLN 71 lone 1 89 - 2 - HB3 LEU 96 - QG GLN 382 lone 1 100 - 1 - HB3 LEU 96 - QG GLN 82 lone 1 100 - 1 - QG1 VAL 88 - QG GLN 82 lone 1 88 - 1 - QG1 VAL 88 - QG GLN 382 lone 1 88 - 1 - QD1 LEU 93 - HG3 GLN 371 lone 1 97 - 1 - QD1 LEU 93 - HG3 GLN 71 lone 1 97 - 1 - ?HB3 LEU 73 - HG3 GLN 371 lone 1 100 - 1 - QG1 VAL 77 - QG GLN 382 lone 1 80 - 1 - QG1 VAL 77 - QG GLN 82 lone 1 80 - 1 - ?HB3 LEU 73 - HG3 GLN 71 lone 1 100 - 1 - QG2 ILE 100 - QG GLN 382 lone 1 73 - 1 - QG2 ILE 100 - QG GLN 82 lone 1 73 - 1 - QG1 VAL 77 - HG3 GLN 371 lone 1 81 - 1 - QG1 VAL 77 - HG3 GLN 71 lone 1 81 - 1 - Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 8 out of 16 assignments used, quality = 0.84: QD1 LEU 118 + HG2 GLN 371 OK 30 100 - 30 - 2617/1.8=6, ~2617=5...(12) QD1 LEU 118 + HG2 GLN 71 OK 29 100 - 29 - 2617/1.8=6, ~2617=5...(12) QD2 LEU 118 + HG2 GLN 371 OK 29 93 - 31 - 2617/1.8=7, ~2617=5...(12) QD2 LEU 118 + HG2 GLN 71 OK 28 93 - 30 - 2617/1.8=6, ~2617=5...(11) QG2 ILE 100 + HG2 GLN 371 OK 11 60 - 18 - 3.2/2614=4, ~190=3...(6) QG2 ILE 100 + HG2 GLN 71 OK 11 60 - 18 - 3.2/2614=4, ~190=3...(6) HB3 LEU 96 + HG2 GLN 371 OK 10 98 - 11 - 1.8/2614=4, ~2616=3...(4) HB3 LEU 96 + HG2 GLN 71 OK 10 98 - 10 - 1.8/2614=4, ~2616=3...(4) QD1 LEU 93 - HG2 GLN 371 lone 2 99 - 2 - QD1 LEU 93 - HG2 GLN 71 lone 2 99 - 2 - QG1 VAL 88 - HG2 GLN 371 lone 2 78 - 3 - QG1 VAL 88 - HG2 GLN 71 lone 2 78 - 2 - ?HB3 LEU 73 - HG2 GLN 371 lone 1 100 - 1 - ?HB3 LEU 73 - HG2 GLN 71 lone 1 100 - 1 - QG1 VAL 77 - HG2 GLN 371 lone 1 68 - 1 - QG1 VAL 77 - HG2 GLN 71 lone 1 68 - 1 - Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 4 out of 24 assignments used, quality = 0.47: HA GLN 107 + HG3 GLN 71 OK 16 92 - 17 - 2.5/470=3, 467=3...(6) HA GLN 107 + HG3 GLN 371 OK 16 92 - 17 - 2.5/470=3, 467=3...(6) HA GLN 107 + QG GLN 82 OK 13 91 - 15 - 3.0/2932=3, 2.5/470=2...(6) HA GLN 107 + QG GLN 382 OK 13 91 - 14 - 3.0/2932=3, 2.5/470=2...(6) HA ARG 108 - HG3 GLN 71 lone 3 65 - 5 - 4.7/470=2, 4.8/467=1 HA ARG 108 - HG3 GLN 371 lone 3 65 - 5 - 4.7/470=1, 4.8/467=1 HA ARG 108 - QG GLN 82 lone 3 65 - 4 - 4.7/470=1 HA ARG 108 - QG GLN 382 lone 3 65 - 4 - 4.7/470=1 HA PRO 75 - HG3 GLN 371 lone 2 99 - 2 - HA PRO 75 - HG3 GLN 71 lone 2 99 - 2 - HA ALA 61 - HG3 GLN 371 lone 2 68 - 2 - HA ALA 61 - HG3 GLN 71 lone 2 68 - 2 - HA PRO 75 - QG GLN 382 lone 1 99 - 1 - HA PRO 75 - QG GLN 82 lone 1 99 - 1 - HA ALA 61 - QG GLN 82 lone 1 67 - 1 - HA ALA 61 - QG GLN 382 lone 1 67 - 1 - HA ARG 123 - QG GLN 382 lone 1 90 - 1 - HA ARG 123 - QG GLN 82 lone 1 90 - 1 - HA ARG 123 - HG3 GLN 371 lone 0 90 - 1 - HA ARG 123 - HG3 GLN 71 lone 0 90 - 1 - HA ARG 124 - HG3 GLN 371 lone 0 73 - 0 - HA ARG 124 - HG3 GLN 71 lone 0 73 - 0 - HA ARG 124 - QG GLN 382 lone 0 73 - 0 - HA ARG 124 - QG GLN 82 lone 0 73 - 0 - 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 87 100 - 87 - 1.7/2623=17, 265=17...(29) HE22 GLN 101 - HG2 GLN 371 lone 2 96 - 2 - HE22 GLN 101 - HG2 GLN 71 lone 2 96 - 2 - Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.66 A): 4 out of 10 assignments used, quality = 0.82: H TRP 72 + HG2 GLN 371 OK 49 99 - 50 - 4.6/2624=14, 3.6/1355=13...(8) H TRP 72 + HG2 GLN 71 OK 46 99 - 46 - 3.6/1355=16, 4.6/2624=14...(6) H ILE 100 + HG2 GLN 371 OK 19 98 - 20 - 2626/1.8=4, ~190=3...(8) H ILE 100 + HG2 GLN 71 OK 19 98 - 19 - 2626/1.8=4, ~190=3...(8) H ARG 103 - HG2 GLN 371 lone 9 100 - 9 - 225/4.9=3, 2626/1.8=2...(4) H ARG 103 - HG2 GLN 71 lone 9 100 - 9 - 225/4.9=3, 2626/1.8=2...(4) HZ2 TRP 72 - HG2 GLN 371 lone 7 96 - 7 - 2626/1.8=1 HZ2 TRP 72 - HG2 GLN 71 lone 7 96 - 7 - 2626/1.8=1 QE PHE 47 - HG2 GLN 371 lone 6 90 - 6 - 2626/1.8=1 QE PHE 47 - HG2 GLN 71 lone 6 90 - 6 - 2626/1.8=1 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 78 99 - 79 - 266=17, 1.7/2621=14...(26) 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 3 100 - 3 - H GLU 85 - HG2 GLN 71 lone 3 100 - 3 - H ALA 43 - HG2 GLN 71 lone 3 96 - 3 - H ALA 43 - HG2 GLN 371 lone 3 96 - 3 - H ALA 42 - HG2 GLN 71 lone 1 100 - 1 - H ALA 42 - HG2 GLN 371 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 71 OK 68 98 - 70 - 4.9=41, 2628/1.8=15...(10) H GLN 71 + HG2 GLN 371 OK 66 98 - 68 - 271=18, 2628/1.8=15...(18) H TYR 52 - HG2 GLN 371 lone 2 81 - 2 - 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 83 100 - 83 - 2621/1.8=17, ~2623=12...(25) HE22 GLN 71 - QG GLN 382 lone 9 100 - 8 - 1.7/269=1, 267=1 HE22 GLN 71 - QG GLN 82 lone 9 100 - 8 - 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): 4 out of 20 assignments used, quality = 0.75: H TRP 72 + HG3 GLN 371 OK 42 99 - 43 - 4.6/2928=11, 2622/1.8=10...(8) H TRP 72 + HG3 GLN 71 OK 38 99 - 39 - 2341/2.5=12, 4.6/2928=12...(5) H ILE 100 + HG3 GLN 371 OK 18 98 - 18 - 2622/1.8=4, ~190=3...(8) H ILE 100 + HG3 GLN 71 OK 17 98 - 17 - 2622/1.8=4, ~190=3...(8) H ARG 103 - HG3 GLN 371 lone 9 100 - 9 - 225/4.9=2, 2622/1.8=2...(4) H ARG 103 - HG3 GLN 71 lone 8 100 - 8 - 225/4.9=2, 2622/1.8=2...(4) HZ2 TRP 72 - HG3 GLN 371 lone 6 96 - 6 - 2622/1.8=1 HZ2 TRP 72 - HG3 GLN 71 lone 5 96 - 6 - 2622/1.8=1 QE PHE 47 - HG3 GLN 371 lone 5 90 - 5 - 2622/1.8=1 H TRP 72 - QG GLN 382 lone 5 99 - 5 - 4.6/2928=1 H TRP 72 - QG GLN 82 lone 5 99 - 5 - 4.6/2928=1 QE PHE 47 - HG3 GLN 71 lone 5 90 - 5 - 2622/1.8=1 QE PHE 47 - QG GLN 382 lone 1 90 - 2 - QE PHE 47 - QG GLN 82 lone 1 90 - 2 - H ILE 100 - QG GLN 382 lone 1 98 - 1 - H ILE 100 - QG GLN 82 lone 1 98 - 1 - H ARG 103 - QG GLN 382 lone 1 100 - 1 - H ARG 103 - QG GLN 82 lone 1 100 - 1 - HZ2 TRP 72 - QG GLN 82 lone 1 95 - 1 - HZ2 TRP 72 - QG GLN 382 lone 1 95 - 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 69 95 - 74 - 2623/1.8=13, 1.7/2625=11...(25) H GLN 82 + QG GLN 82 OK 49 65 - 76 - 4.2=71, 2.9/305=8...(5) H GLU 85 - QG GLN 382 OK 17 100 - 17 - 356/4.3=7, 1086/2.1=5, 385/3.3=5 H GLU 85 - QG GLN 82 OK 17 100 - 17 - 356/4.5=6, 1086/2.1=5, 385/3.4=5 H GLN 82 - QG GLN 382 OK 13 65 - 20 - 338/4.3=5, 341/3.3=3...(9) HE21 GLN 71 - QG GLN 382 lone 7 94 - 7 - 1.7/2625=1, 269=1 HE21 GLN 71 - QG GLN 82 lone 7 94 - 7 - 1.7/2625=1, 269=1 H GLN 82 - HG3 GLN 371 lone 4 65 - 7 - H GLN 82 - HG3 GLN 71 lone 4 65 - 6 - H VAL 119 - HG3 GLN 371 lone 3 65 - 5 - 1308=3 H GLU 85 - HG3 GLN 371 lone 3 100 - 3 - H GLU 85 - HG3 GLN 71 lone 3 100 - 3 - H ALA 43 - HG3 GLN 371 lone 2 87 - 3 - H ALA 43 - HG3 GLN 71 lone 2 87 - 3 - H VAL 119 - QG GLN 382 lone 2 65 - 3 - 1308=1 H VAL 119 - HG3 GLN 71 lone 1 65 - 2 - H ALA 43 - QG GLN 382 lone 1 86 - 1 - H ALA 43 - QG GLN 82 lone 1 86 - 1 - H ALA 42 - HG3 GLN 371 lone 1 100 - 1 - H ALA 42 - HG3 GLN 71 lone 1 100 - 1 - H VAL 119 - QG GLN 82 lone 1 65 - 1 - H ALA 42 - QG GLN 382 lone 1 100 - 1 - H ALA 42 - QG GLN 82 lone 1 100 - 1 - Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 3.72 A): 2 out of 12 assignments used, quality = 0.87: H GLN 71 + HG3 GLN 71 OK 65 92 - 71 - 4.9=44, 2624/1.8=18...(8) H GLN 71 + HG3 GLN 371 OK 63 92 - 69 - 2624/1.8=18, 272=14...(19) H GLN 71 - QG GLN 382 lone 7 91 - 7 - 272=2, 276/2.1=1 H GLN 71 - QG GLN 82 lone 7 91 - 7 - 272=2, 276/2.1=1 H ARG 74 - HG3 GLN 371 lone 2 65 - 3 - H ARG 74 - HG3 GLN 71 lone 2 65 - 2 - H TYR 52 - HG3 GLN 371 lone 1 65 - 2 - H TYR 52 - HG3 GLN 71 lone 1 65 - 2 - H ARG 74 - QG GLN 382 lone 1 65 - 1 - H ARG 74 - QG GLN 82 lone 1 65 - 1 - H TYR 52 - QG GLN 82 lone 0 65 - 1 - H TYR 52 - QG GLN 382 lone 0 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 - 3.2=100 H GLN 71 + QB GLN 371 OK 69 98 - 70 - 2624/2.5=15, 2628/2.5=13...(25) H GLN 71 - HB3 GLN 64 OK 13 87 - 15 - 271/3.0=2, 275=2...(5) H GLN 71 - HB3 GLN 364 OK 13 87 - 15 - 271/3.0=2, 275=2...(5) H TYR 52 - HB3 GLN 364 lone 6 67 - 9 - 4.1/2043=3, 4.1/2048=2 H TYR 52 - HB3 GLN 64 lone 6 67 - 9 - 4.1/2043=2, 4.1/2048=2 H TYR 52 - QB GLN 371 lone 3 81 - 3 - H TYR 52 - QB GLN 71 lone 3 81 - 3 - 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 - 2.9=100 H GLN 71 + HA GLN 371 OK 55 98 - 56 - 219=10, 2624/3.8=10...(14) H GLN 71 - HA GLN 382 lone 3 56 - 6 - 276/2.5=1, 2628/3.3=1 H GLN 71 - HA GLN 82 lone 3 56 - 6 - 276/2.5=1, 2628/3.4=1 H TYR 52 - HA GLN 371 lone 2 81 - 2 - H TYR 52 - HA GLN 71 lone 2 81 - 2 - H TYR 52 - HA GLN 82 lone 0 41 - 1 - H TYR 52 - HA GLN 382 lone 0 41 - 1 - Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 2 out of 24 assignments used, quality = 0.97: H TRP 72 + HA GLN 71 OK 95 95 - 100 - 3.6=100 H TRP 72 + HA GLN 371 OK 38 95 - 40 - 225/2.9=10, 4.6/2630=9...(8) H ARG 103 - HA GLN 371 OK 12 100 - 12 - 193/2.9=4, ~220=2...(5) H ILE 100 - HA GLN 371 OK 12 100 - 12 - 193/2.9=3, 2622/3.8=3...(4) H ARG 103 - HA GLN 71 OK 12 100 - 12 - 225/2.9=3, ~220=2...(5) H ILE 100 - HA GLN 71 OK 11 100 - 11 - 193/2.9=3, 2622/3.9=3...(4) H GLU 67 - HA GLN 71 OK 11 60 - 19 - ~2481=5, ~220=4, ~2253=3...(7) H GLU 67 - HA GLN 371 poor 8 60 - 14 - ~2481=3, ~220=2, ~2253=2...(6) QE PHE 47 - HA GLN 371 lone 6 97 - 6 - 193/2.9=1 QE PHE 47 - HA GLN 71 lone 6 97 - 6 - 193/2.9=1 HZ2 TRP 72 - HA GLN 371 lone 6 99 - 6 - 193/2.9=1 HZ2 TRP 72 - HA GLN 71 lone 6 99 - 6 - 193/2.9=1 H TRP 72 - HA GLN 382 lone 2 52 - 3 - H TRP 72 - HA GLN 82 lone 2 52 - 3 - QE PHE 47 - HA GLN 382 lone 1 55 - 2 - QE PHE 47 - HA GLN 82 lone 1 55 - 2 - H ILE 100 - HA GLN 382 lone 1 59 - 1 - H ILE 100 - HA GLN 82 lone 1 59 - 1 - H ARG 103 - HA GLN 382 lone 1 59 - 1 - H ARG 103 - HA GLN 82 lone 1 59 - 1 - HZ2 TRP 72 - HA GLN 382 lone 1 58 - 1 - HZ2 TRP 72 - HA GLN 82 lone 1 58 - 1 - H GLU 67 - HA GLN 82 lone 0 29 - 1 - H GLU 67 - HA GLN 382 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 = 0.88: H TRP 72 + QB GLN 71 OK 69 85 - 82 - 3.9=76, 225/3.2=8...(6) H TRP 72 + QB GLN 371 OK 27 85 - 32 - 3.6/222=6, 193/3.4=6...(8) HZ2 TRP 72 + HB3 GLN 364 OK 23 91 - 25 - 188/3.0=6, 189/1.8=5...(6) HZ2 TRP 72 + HB3 GLN 64 OK 23 91 - 25 - 188/3.0=6, 189/1.8=5...(6) H GLU 67 + QB GLN 71 OK 11 76 - 15 - ~2481=3, ~220=2, ~2253=2...(6) H GLU 67 - QB GLN 371 poor 8 76 - 11 - ~2481=2, ~220=1, 951=1...(5) H ILE 100 - QB GLN 371 lone 8 100 - 8 - 2626/2.5=2, 2622/2.5=2...(4) H ILE 100 - QB GLN 71 lone 8 100 - 8 - 2626/2.5=2, 2622/2.5=2...(4) H ARG 103 - QB GLN 371 lone 7 99 - 7 - 193/3.4=2, 2631/2.5=1 H TRP 72 - HB3 GLN 364 poor 7 72 - 10 - 2342/1.8=2, 2338/3.0=2...(5) H TRP 72 - HB3 GLN 64 poor 7 72 - 10 - 2342/1.8=2, 2338/3.0=2...(5) H ARG 103 - QB GLN 71 lone 7 99 - 7 - 193/3.2=2, 2631/2.5=1 H GLU 67 - HB3 GLN 364 lone 6 63 - 9 - 214/3.0=2, 951=1 H GLU 67 - HB3 GLN 64 lone 6 63 - 9 - 214/3.0=2, 951=1 HZ2 TRP 72 - QB GLN 371 lone 5 100 - 5 - HZ2 TRP 72 - QB GLN 71 lone 5 100 - 5 - QE PHE 47 - QB GLN 371 lone 4 100 - 4 - QE PHE 47 - QB GLN 71 lone 4 100 - 4 - QE PHE 47 - HB3 GLN 364 lone 3 90 - 3 - QE PHE 47 - HB3 GLN 64 lone 3 90 - 3 - H ARG 103 - HB3 GLN 364 lone 3 87 - 3 - H ARG 103 - HB3 GLN 64 lone 3 87 - 3 - H ILE 100 - HB3 GLN 364 lone 2 90 - 3 - H ILE 100 - HB3 GLN 64 lone 2 90 - 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 72 OK 63 100 - 63 - 1632/3.0=19, 1630/1.8=15...(16) QB ALA 43 + HB3 TRP 372 OK 63 100 - 63 - 1632/3.0=19, 1630/1.8=15...(16) QG ARG 48 + HB3 TRP 372 OK 17 100 - 17 - 2635/1.8=3, 223/3.9=3...(7) QG ARG 48 + HB3 TRP 72 OK 16 100 - 17 - 2635/1.8=3, 223/3.9=3...(7) QB ALA 95 - HB3 TRP 372 lone 10 100 - 10 - 223/3.9=2, 2635/1.8=1, 1713=1 QB ALA 95 - HB3 TRP 72 lone 10 100 - 10 - 223/3.9=2, 2635/1.8=1, 1713=1 QG ARG 74 - HB3 TRP 372 lone 6 63 - 10 - 4.2/993=9 QG ARG 74 - HB3 TRP 72 lone 5 63 - 9 - 4.2/993=8 HG LEU 45 - HB3 TRP 372 lone 4 100 - 4 - HG LEU 45 - HB3 TRP 72 lone 4 100 - 4 - QG ARG 66 - HB3 TRP 372 lone 2 76 - 3 - QG ARG 66 - HB3 TRP 72 lone 2 76 - 3 - HG2 LYS 80 - HB3 TRP 372 lone 2 99 - 2 - HG2 LYS 80 - HB3 TRP 72 lone 2 99 - 2 - ?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): 4 out of 10 assignments used, quality = 0.82: HG LEU 73 + HB3 TRP 372 OK 55 100 - 55 - 2636/1.8=16, 754/4.3=15...(12) HG LEU 73 + HB3 TRP 72 OK 48 100 - 48 - 5.2/750=15, 2636/1.8=14...(11) ?HB3 LEU 73 + HB3 TRP 372 OK 13 98 - 13 - 2636/1.8=5, 754/4.3=3, 209/4.2=1 ?HB3 LEU 73 + HB3 TRP 72 OK 12 98 - 13 - 2636/1.8=4, 754/4.5=3, 209/4.2=1 QD2 LEU 93 - HB3 TRP 372 lone 5 99 - 5 - 754/4.3=2, 2636/1.8=1 QD2 LEU 93 - HB3 TRP 72 lone 5 99 - 5 - 754/4.5=1, 2636/1.8=1 QD1 LEU 45 - HB3 TRP 72 lone 3 57 - 5 - QD1 LEU 45 - HB3 TRP 372 lone 3 57 - 5 - QD1 LEU 89 - HB3 TRP 372 lone 1 68 - 2 - QD1 LEU 89 - HB3 TRP 72 lone 1 68 - 2 - Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 4 out of 16 assignments used, quality = 0.93: QB ALA 43 + HB2 TRP 72 OK 67 97 - 68 - 1632/3.0=22, 2633/1.8=14...(16) QB ALA 43 + HB2 TRP 372 OK 66 97 - 68 - 1632/3.0=21, 2633/1.8=14...(16) QG ARG 48 + HB2 TRP 372 OK 19 100 - 19 - 2633/1.8=4, 223/3.9=3...(7) QG ARG 48 + HB2 TRP 72 OK 18 100 - 18 - 2633/1.8=4, 223/3.9=3...(7) QB ALA 95 - HB2 TRP 372 lone 9 99 - 9 - 2633/1.8=2, 223/3.9=2...(4) QB ALA 95 - HB2 TRP 72 lone 9 99 - 9 - 2633/1.8=2, 223/3.9=2...(4) HG LEU 45 - HB2 TRP 372 lone 3 100 - 3 - HG LEU 45 - HB2 TRP 72 lone 3 100 - 3 - HG2 LYS 80 - HB2 TRP 372 lone 2 100 - 2 - HG2 LYS 80 - HB2 TRP 72 lone 2 100 - 2 - QG ARG 66 - HB2 TRP 372 lone 2 63 - 3 - QG ARG 66 - HB2 TRP 72 lone 2 63 - 3 - QG ARG 46 - HB2 TRP 372 lone 1 63 - 1 - QG ARG 46 - HB2 TRP 72 lone 1 63 - 1 - ?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): 4 out of 6 assignments used, quality = 0.80: HG LEU 73 + HB2 TRP 372 OK 53 99 - 54 - 754/4.3=16, 2634/1.8=15...(12) HG LEU 73 + HB2 TRP 72 OK 46 99 - 46 - 5.2/2646=15, 2634/1.8=14...(11) ?HB3 LEU 73 + HB2 TRP 372 OK 13 97 - 13 - 2634/1.8=4, 754/4.3=3, 209/4.2=2 ?HB3 LEU 73 + HB2 TRP 72 OK 12 97 - 12 - 2634/1.8=4, 754/4.5=3, 209/4.2=1 QD2 LEU 93 - HB2 TRP 372 lone 4 95 - 4 - 754/4.3=2, 2634/1.8=1 QD2 LEU 93 - HB2 TRP 72 lone 4 95 - 4 - 754/4.5=1, 2634/1.8=1 Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 4 out of 6 assignments used, quality = 0.91: HA CYS 69 + HB3 TRP 372 OK 63 97 - 66 - 2553=22, 2537/3.9=15...(13) HA CYS 69 + HB3 TRP 72 OK 61 97 - 63 - 2553=22, 2537/3.9=15...(12) HD3 ARG 108 + HB3 TRP 372 OK 21 87 - 24 - 2638/1.8=6, 3653/4.3=5...(9) HD3 ARG 108 + HB3 TRP 72 OK 20 87 - 23 - 2638/1.8=5, 3653/4.5=5...(9) HB2 PHE 92 - HB3 TRP 372 lone 2 71 - 2 - HB2 PHE 92 - HB3 TRP 72 lone 2 71 - 2 - Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 4 out of 4 assignments used, quality = 0.88: HA CYS 69 + HB2 TRP 372 OK 57 90 - 63 - 2553/1.8=18, 2537/3.9=15...(13) HA CYS 69 + HB2 TRP 72 OK 55 90 - 61 - 2553/1.8=18, 2537/3.9=14...(13) HD3 ARG 108 + HB2 TRP 372 OK 23 95 - 24 - 3653/4.3=6, 2637/1.8=5...(7) HD3 ARG 108 + HB2 TRP 72 OK 21 95 - 22 - 3653/4.5=6, 2637/1.8=5...(7) Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 2 out of 2 assignments used, quality = 0.76: HD1 TRP 72 + HB3 TRP 72 OK 60 60 - 100 - 3.9=100 HD1 TRP 72 + HB3 TRP 372 OK 41 60 - 68 - 2644/1.8=16, 316/4.3=13...(15) Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 3.89 A): 3 out of 10 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 92 99 - 93 - 4.1=88, 229/1.8=17...(13) H TRP 72 + HB3 TRP 372 OK 67 99 - 68 - 228=15, 229/1.8=13...(16) HZ2 TRP 72 + HB3 TRP 72 OK 48 95 - 51 - 6.5=21, 4.3/214=10...(7) HZ2 TRP 72 - HB3 TRP 372 OK 39 95 - 41 - 4.3/214=7, 5.0/2639=6...(11) H ARG 103 - HB3 TRP 372 lone 7 100 - 7 - 315/4.3=1, 228=1, 229/1.8=1 H ARG 103 - HB3 TRP 72 lone 7 100 - 7 - 228=1, 315/4.5=1, 229/1.8=1 H ILE 100 - HB3 TRP 372 lone 7 97 - 7 - 228=1, 229/1.8=1, 315/4.3=1 H ILE 100 - HB3 TRP 72 lone 7 97 - 7 - 228=1, 229/1.8=1 QE PHE 47 - HB3 TRP 372 lone 6 89 - 7 - 4.4/1976=2 QE PHE 47 - HB3 TRP 72 lone 6 89 - 7 - 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 = 0.97: H LEU 73 + HB3 TRP 72 OK 91 99 - 92 - 4.5=84, 2646/1.8=19...(11) H LEU 73 + HB3 TRP 372 OK 70 99 - 71 - 750=19, 316/3.9=13...(13) H ARG 78 - HB3 TRP 72 lone 5 65 - 8 - 1021=1, 4.6/1030=1 H ARG 78 - HB3 TRP 372 lone 5 65 - 7 - 1021=1 H CYS 49 - HB3 TRP 372 lone 4 63 - 6 - 4.6/745=2, 4.2/2633=2 H CYS 49 - HB3 TRP 72 lone 4 63 - 6 - 4.6/745=2, 4.2/2633=2 H ARG 108 - HB3 TRP 372 lone 4 89 - 4 - 6.2/2637=2 H ARG 108 - HB3 TRP 72 lone 4 89 - 4 - 6.2/2637=1 H ARG 124 - HB3 TRP 372 lone 2 100 - 2 - H ARG 124 - HB3 TRP 72 lone 2 100 - 2 - Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 4 out of 4 assignments used, quality = 0.86: H ARG 74 + HB3 TRP 372 OK 58 95 - 62 - 993=21, 2647/1.8=19...(9) H ARG 74 + HB3 TRP 72 OK 52 95 - 55 - 993=19, 289/4.5=18...(9) H GLN 71 + HB3 TRP 372 OK 17 60 - 29 - 4.6/228=11, ~2925=8...(4) H GLN 71 + HB3 TRP 72 OK 16 60 - 26 - 4.6/228=15, ~2925=8...(4) Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 6 out of 8 assignments used, quality = 0.65: H ARG 44 + HB3 TRP 72 OK 20 63 - 31 - 3.6/2633=13, 647/3.9=6...(9) H ARG 44 + HB3 TRP 372 OK 19 63 - 31 - 3.6/2633=13, 647/3.9=6...(9) H ASP 120 + HB3 TRP 372 OK 18 99 - 19 - 4.6/1316=6, 4.6/1307=5...(7) H ASP 120 + HB3 TRP 72 OK 18 99 - 18 - 4.6/1316=5, 4.6/1307=5...(7) H ARG 48 + HB3 TRP 372 OK 10 63 - 16 - 4.2/1976=5, 745=4...(4) H ARG 48 + HB3 TRP 72 OK 10 63 - 16 - 4.2/1976=5, 745=4...(4) H ALA 55 - HB3 TRP 372 lone 2 100 - 2 - H ALA 55 - HB3 TRP 72 lone 2 100 - 2 - Peak 2644 from c13no.peaks (7.15, 3.32, 28.49 ppm; 4.47 A): 2 out of 2 assignments used, quality = 0.76: HD1 TRP 72 + HB2 TRP 72 OK 60 60 - 100 - 3.9=100 HD1 TRP 72 + HB2 TRP 372 OK 41 60 - 69 - 2639/1.8=16, 316/4.3=13...(15) Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 3 out of 10 assignments used, quality = 1.00: H TRP 72 + HB2 TRP 72 OK 97 99 - 98 - 4.1=96, 228/1.8=18...(8) H TRP 72 + HB2 TRP 372 OK 67 99 - 68 - 229=14, 228/1.8=13...(12) HZ2 TRP 72 + HB2 TRP 72 OK 47 95 - 50 - 6.5=23, 4.3/212=12...(6) HZ2 TRP 72 - HB2 TRP 372 OK 39 95 - 42 - 4.3/212=9, 5.0/2644=7...(11) H ILE 100 - HB2 TRP 372 lone 7 97 - 7 - 229=1, 315/4.3=1...(4) H ILE 100 - HB2 TRP 72 lone 7 97 - 7 - 229=1, 228/1.8=1...(4) H ARG 103 - HB2 TRP 372 lone 7 100 - 7 - 315/4.3=2, 229=1, 228/1.8=1 H ARG 103 - HB2 TRP 72 lone 6 100 - 6 - 315/4.5=1, 228/1.8=1, 229=1 QE PHE 47 - HB2 TRP 372 lone 3 89 - 4 - QE PHE 47 - HB2 TRP 72 lone 3 89 - 3 - Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.35 A): 2 out of 10 assignments used, quality = 0.98: H LEU 73 + HB2 TRP 72 OK 95 99 - 96 - 4.5=91, 750/1.8=21...(11) H LEU 73 + HB2 TRP 372 OK 66 99 - 67 - 750/1.8=17, 316/3.9=14...(11) H ARG 124 - HB2 TRP 372 lone 5 100 - 4 - 3.6/1220=1 H ARG 124 - HB2 TRP 72 lone 4 100 - 4 - H ARG 108 - HB2 TRP 372 lone 4 89 - 4 - 6.2/2638=2 H ARG 108 - HB2 TRP 72 lone 3 89 - 4 - 6.2/2638=2 H CYS 49 - HB2 TRP 372 lone 3 63 - 5 - 4.2/2635=2, 4.6/2647=1 H CYS 49 - HB2 TRP 72 lone 3 63 - 5 - 4.2/2635=2, 4.6/2647=1 H ARG 78 - HB2 TRP 372 lone 2 65 - 3 - 1021/1.8=1 H ARG 78 - HB2 TRP 72 lone 2 65 - 3 - 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 = 0.70: H ARG 74 + HB2 TRP 372 OK 49 98 - 50 - 993/1.8=19, 289/4.3=16...(7) H ARG 74 + HB2 TRP 72 OK 42 98 - 43 - 289/4.5=18, 993/1.8=17...(7) H ARG 48 - HB2 TRP 372 poor 6 60 - 10 - 745/1.8=4, 4.3/2635=3, 289/4.3=2 H ARG 48 - HB2 TRP 72 lone 6 60 - 10 - 745/1.8=4, 4.3/2635=3, 289/4.5=2 Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 4 out of 32 assignments used, quality = 0.96: QE MET 83 + HA LEU 373 OK 67 100 - 67 - 2937/3.9=17, 8122/4.3=15...(17) QE MET 83 + HA LEU 73 OK 66 100 - 66 - 2937/4.1=16, 8122/4.3=15...(16) HB2 LEU 86 + HA LEU 373 OK 42 99 - 42 - 3.1/2650=19, 3.1/4008=4...(11) QB LEU 84 + HA LEU 373 OK 41 89 - 46 - 2938/3.9=14, 2939/3.9=8...(11) HB2 LEU 86 - HA LEU 73 OK 41 99 - 41 - 3.1/2650=19, 3.1/4008=4...(11) QB LEU 84 - HA LEU 73 OK 40 89 - 45 - 2938/4.1=14, 2939/4.1=8...(11) HB2 LEU 62 - HA LEU 373 OK 29 83 - 35 - 3.1/237=4, ~8208=4...(13) HB2 LEU 62 - HA LEU 73 OK 28 83 - 34 - 3.1/237=4, ~8208=4...(12) HG2 ARG 70 - HA LEU 373 OK 26 63 - 42 - 2608/3.6=8, 3.8/214=5...(18) HG2 ARG 70 - HA LEU 73 OK 25 63 - 41 - 2608/3.6=8, 3.8/214=5...(17) HB2 ARG 108 - HA LEU 373 OK 19 98 - 20 - 3659/3.6=6, ~318=5...(4) HB2 ARG 108 - HA LEU 73 OK 18 98 - 18 - 3659/3.6=6, ~318=4...(4) HG3 PRO 109 - HA LEU 373 OK 17 73 - 22 - ~319=4, ~1905=2, ~1904=2...(8) HG3 PRO 109 - HA LEU 73 OK 16 73 - 22 - ~319=4, ~1905=2, ~1904=2...(8) HB2 LEU 45 - HA LEU 373 OK 13 89 - 15 - 4.0/682=4 HB2 LEU 45 - HA LEU 73 OK 13 89 - 14 - 4.0/682=4 HB3 ARG 74 - HA LEU 373 OK 12 71 - 17 - 4.0/1855=10, 996/3.6=2, ~2669=1 HG3 ARG 103 - HA LEU 373 OK 10 60 - 17 - 3.0/449=2, ~3561=1...(7) HG3 ARG 103 - HA LEU 73 poor 10 60 - 16 - 3.0/449=2, 3.9/445=1...(6) HB3 GLU 53 - HA LEU 373 lone 8 87 - 9 - 2081/3.0=1 HB3 GLU 53 - HA LEU 73 lone 8 87 - 9 - 2081/2.9=1 HB3 ARG 74 - HA LEU 73 lone 7 71 - 9 - 996/3.6=5, ~2669=1 QB ARG 48 - HA LEU 373 lone 7 97 - 7 - 1991/3.6=1, 3.2/1855=1 HG2 ARG 78 - HA LEU 373 lone 6 100 - 6 - HG2 ARG 78 - HA LEU 73 lone 6 100 - 6 - QB ARG 48 - HA LEU 73 lone 6 97 - 6 - 1991/3.6=1, 3.2/1855=1 HB3 ARG 124 - HA LEU 373 lone 6 68 - 9 - 4.0/1854=1, 3.0/574=1 HB3 ARG 124 - HA LEU 73 lone 6 68 - 8 - 4.0/1854=1, 3.0/574=1 HG3 ARG 123 - HA LEU 373 lone 4 83 - 4 - HG3 ARG 123 - HA LEU 73 lone 3 83 - 4 - HB3 GLU 41 - HA LEU 373 lone 1 76 - 1 - HB3 GLU 41 - HA LEU 73 lone 1 76 - 1 - 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 74 100 - 74 - 1894/3.9=19, 1911/3.0=18...(13) ?HB3 LEU 73 + HA LEU 73 OK 73 100 - 73 - 1911/2.9=18, 1894/4.1=18...(12) HG LEU 65 + HA LEU 373 OK 29 100 - 29 - 2375/3.9=5, 1900/3.0=4...(10) HG LEU 65 - HA LEU 73 OK 28 100 - 28 - 2375/4.1=4, 1900/2.9=4...(9) QD2 LEU 87 - HA LEU 373 OK 23 65 - 35 - 3134/3.9=10, 8229/4.3=9...(10) QD2 LEU 87 - HA LEU 73 OK 22 65 - 33 - 8222/4.1=9, 8229/4.3=9...(8) QG2 VAL 119 - HA LEU 373 OK 17 97 - 17 - 1900/3.0=2, 1754/3.0=2...(6) QG2 VAL 119 - HA LEU 73 OK 17 97 - 17 - 1900/2.9=2, 1754/2.9=2...(6) QD2 LEU 68 - HA LEU 373 OK 13 100 - 13 - 2483=2, 1900/3.0=1, 753/3.0=1 QD2 LEU 68 - HA LEU 73 OK 13 100 - 13 - 2483=2, 1900/2.9=1, 753/3.0=1 Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 2 out of 4 assignments used, quality = 0.57: QD1 LEU 86 + HA LEU 373 OK 35 92 - 38 - 3068/3.9=14, 3061=12...(8) QD1 LEU 86 + HA LEU 73 OK 33 92 - 36 - 3068/4.1=13, 3061=12...(8) ?HB3 LEU 73 - HA LEU 373 lone 0 91 - 0 - ?HB3 LEU 73 - HA LEU 73 lone 0 91 - 0 - 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 67 99 - 68 - 1265/2.5=12, 3.0/2666=8...(27) HD2 PRO 112 - HB3 ARG 374 OK 31 100 - 31 - 2654/2.5=3, 2652/1.8=3...(16) HD2 PRO 112 - HB3 ARG 74 OK 30 100 - 30 - 2654/2.5=3, 2652/1.8=3...(16) HA GLU 99 - HB3 GLU 341 OK 16 85 - 19 - ~2936=9, 415/1.8=2...(6) HA GLU 99 - HB3 GLU 41 OK 16 85 - 19 - ~2936=9, 415/1.8=2...(6) HA ALA 102 - HB3 ARG 374 OK 12 99 - 12 - 1589/3.2=4, 1589/4.5=2...(4) HA ALA 102 - HB3 ARG 74 OK 11 99 - 11 - 1589/3.2=3, 1589/4.8=2...(4) HA ARG 74 - HB3 GLU 341 lone 6 91 - 7 - HA ARG 74 - HB3 GLU 41 lone 6 91 - 6 - HA GLU 99 - HB3 ARG 374 lone 5 95 - 5 - HA GLU 99 - HB3 ARG 74 lone 5 95 - 5 - HA PHE 50 - HB3 ARG 374 lone 3 100 - 3 - HA PHE 50 - HB3 ARG 74 lone 3 100 - 3 - HD2 PRO 112 - HB3 GLU 341 lone 2 92 - 2 - HD2 PRO 112 - HB3 GLU 41 lone 2 92 - 2 - HA GLN 64 - HB3 ARG 374 lone 2 87 - 2 - HA GLN 64 - HB3 ARG 74 lone 2 87 - 2 - HA PRO 98 - HB3 ARG 374 lone 1 76 - 1 - HA PRO 98 - HB3 ARG 74 lone 1 76 - 1 - HA ALA 102 - HB3 GLU 341 lone 1 91 - 1 - HA ALA 102 - HB3 GLU 41 lone 1 91 - 1 - HA PHE 50 - HB3 GLU 341 lone 1 93 - 1 - HA PHE 50 - HB3 GLU 41 lone 1 93 - 1 - HA PRO 98 - HB3 GLU 341 lone 0 66 - 1 - HA PRO 98 - HB3 GLU 41 lone 0 66 - 1 - HA GLN 64 - HB3 GLU 341 lone 0 76 - 0 - HA GLN 64 - HB3 GLU 41 lone 0 76 - 0 - 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 66 100 - 66 - 1265/2.5=12, 3.4/2664=8...(25) HD2 PRO 112 - HB2 ARG 374 OK 31 100 - 31 - 2651/1.8=3, 2654/2.5=3...(16) HD2 PRO 112 - HB2 ARG 74 OK 30 100 - 30 - 2651/1.8=3, 2654/2.5=3...(16) HD2 PRO 112 - HB3 GLU 413 OK 27 75 - 36 - 549/4.0=9, 3771/1.8=4...(19) HD2 PRO 112 - HB3 GLU 113 OK 25 75 - 33 - 549/4.0=7, 3771/1.8=4...(16) HA ALA 102 - HB2 ARG 374 OK 12 100 - 12 - 1589/3.2=3, 1589/4.5=2...(4) HA ALA 102 - HB2 ARG 74 OK 11 100 - 11 - 1589/3.2=3, 1589/4.8=2...(4) HA GLU 99 - HB2 ARG 374 lone 4 85 - 4 - HA GLU 99 - HB2 ARG 74 lone 4 85 - 4 - HA PHE 50 - HB2 ARG 374 lone 3 98 - 3 - HA PHE 50 - HB2 ARG 74 lone 3 98 - 3 - HA ARG 74 - HB3 GLU 413 lone 3 75 - 4 - 549/4.0=1 HA ARG 74 - HB3 GLU 113 lone 3 75 - 4 - 549/4.0=1 HA GLN 64 - HB2 ARG 374 lone 2 96 - 2 - HA GLN 64 - HB2 ARG 74 lone 2 96 - 2 - HA ARG 74 - HB3 GLU 381 lone 2 86 - 2 - HA ARG 74 - HB3 GLU 81 lone 2 86 - 2 - HA GLN 64 - HB3 GLU 413 lone 2 68 - 2 - HA GLN 64 - HB3 GLU 113 lone 2 68 - 2 - HA PHE 50 - HB3 GLU 113 lone 1 71 - 2 - HA PHE 50 - HB3 GLU 413 lone 1 71 - 2 - HD2 PRO 112 - HB3 GLU 381 lone 1 86 - 1 - HD2 PRO 112 - HB3 GLU 81 lone 1 86 - 1 - HA PRO 98 - HB3 GLU 81 lone 1 46 - 2 - HA PRO 98 - HB3 GLU 381 lone 1 46 - 2 - HA ALA 102 - HB3 GLU 413 lone 1 75 - 1 - HA ALA 102 - HB3 GLU 113 lone 1 75 - 1 - HA GLU 99 - HB3 GLU 113 lone 1 57 - 1 - HA GLU 99 - HB3 GLU 413 lone 1 57 - 1 - HA PRO 98 - HB2 ARG 374 lone 1 60 - 1 - HA PRO 98 - HB2 ARG 74 lone 1 60 - 1 - HA PHE 50 - HB3 GLU 381 lone 1 82 - 1 - HA PHE 50 - HB3 GLU 81 lone 1 82 - 1 - HA ALA 102 - HB3 GLU 381 lone 0 86 - 1 - HA ALA 102 - HB3 GLU 81 lone 0 86 - 1 - HA GLN 64 - HB3 GLU 381 lone 0 79 - 1 - HA GLN 64 - HB3 GLU 81 lone 0 79 - 1 - HA GLU 99 - HB3 GLU 381 lone 0 67 - 1 - HA GLU 99 - HB3 GLU 81 lone 0 67 - 1 - HA PRO 98 - HB3 GLU 113 lone 0 38 - 1 - HA PRO 98 - HB3 GLU 413 lone 0 38 - 1 - Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.17 A): 2 out of 14 assignments used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 96 99 - 96 - 4.3=93, 1265/2.1=22...(8) HA ARG 74 + QD ARG 374 OK 66 99 - 67 - 1265/2.1=14, 3.4/2659=11...(16) HD2 PRO 112 - QD ARG 374 OK 25 100 - 25 - 2654/2.1=4, 2651/3.2=3...(9) HD2 PRO 112 - QD ARG 74 OK 24 100 - 24 - 2654/2.1=4, 2651/3.2=3...(8) HA ALA 102 - QD ARG 374 OK 10 99 - 10 - 1589=5, 2654/2.1=2...(4) HA ALA 102 - QD ARG 74 lone 10 99 - 10 - 1589=5, 2654/2.1=2...(4) HA GLU 99 - QD ARG 374 lone 4 95 - 5 - HA GLU 99 - QD ARG 74 lone 4 95 - 5 - HA PHE 50 - QD ARG 374 lone 2 100 - 2 - HA PHE 50 - QD ARG 74 lone 2 100 - 2 - HA GLN 64 - QD ARG 374 lone 1 87 - 2 - HA GLN 64 - QD ARG 74 lone 1 87 - 2 - HA PRO 98 - QD ARG 374 lone 1 76 - 1 - HA PRO 98 - QD ARG 74 lone 1 76 - 1 - 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 66 99 - 67 - 1265=15, 3.0/2664=8...(27) HD2 PRO 112 - QG ARG 374 OK 25 100 - 26 - 2653/2.1=3, 2651/2.5=3...(9) HD2 PRO 112 - QG ARG 74 OK 25 100 - 25 - 2653/2.1=2, 2651/2.5=2...(7) HA ALA 102 - QG ARG 374 OK 11 99 - 11 - 1589/2.1=3, 1589/4.4=2 HA ALA 102 - QG ARG 74 OK 11 99 - 11 - 1589/2.1=3, 1589/4.8=2 HA GLU 99 - QG ARG 374 lone 4 95 - 5 - HA GLU 99 - QG ARG 74 lone 4 95 - 5 - HA PHE 50 - HG LEU 345 lone 2 60 - 4 - HA PHE 50 - QG ARG 374 lone 2 100 - 2 - HA PHE 50 - HG LEU 45 lone 2 60 - 4 - HA PHE 50 - QG ARG 74 lone 2 100 - 2 - HA GLN 64 - QG ARG 374 lone 2 87 - 2 - HA GLN 64 - QG ARG 74 lone 2 87 - 2 - HD2 PRO 112 - HG LEU 345 lone 1 59 - 2 - HD2 PRO 112 - HG LEU 45 lone 1 59 - 2 - HA ARG 74 - HG LEU 345 lone 1 58 - 2 - HA ARG 74 - HG LEU 45 lone 1 58 - 2 - HA PRO 98 - QG ARG 374 lone 1 76 - 1 - HA PRO 98 - QG ARG 74 lone 1 76 - 1 - HA GLN 64 - HG LEU 345 lone 1 46 - 1 - HA GLN 64 - HG LEU 45 lone 1 46 - 1 - 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 - 0 - HA GLU 99 - HG LEU 45 lone 0 52 - 0 - HA PRO 98 - HG LEU 345 lone 0 38 - 0 - HA PRO 98 - HG LEU 45 lone 0 38 - 0 - Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.40 A): 4 out of 12 assignments used, quality = 0.49: HD2 PRO 109 + QG ARG 374 OK 20 92 - 22 - 4.8/1250=9, 3679/3.4=5...(6) HD2 PRO 109 + QG ARG 74 OK 20 92 - 22 - 4.8/1250=9, 3679/3.4=5...(6) HA ARG 70 + QG ARG 374 OK 11 57 - 20 - 2610/4.0=8, 2688/4.4=5...(4) HA ARG 70 + QG ARG 74 OK 10 57 - 18 - 2610/4.2=7, 2688/4.8=4...(4) HA MET 83 - HG LEU 345 poor 7 49 - 14 - 2974/2.1=9, 3.6/2673=1, ~1074=1 HA MET 83 - HG LEU 45 poor 7 49 - 14 - 2974/2.1=8, 3.6/2673=1 HA MET 83 - QG ARG 374 lone 2 90 - 3 - HA MET 83 - QG ARG 74 lone 2 90 - 3 - HD2 PRO 109 - HG LEU 345 lone 1 50 - 3 - HD2 PRO 109 - HG LEU 45 lone 1 50 - 3 - HA ARG 70 - HG LEU 345 lone 1 28 - 2 - HA ARG 70 - HG LEU 45 lone 1 28 - 2 - 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 57 100 - 58 - 2659=15, 1270/2.5=7...(22) HD3 PRO 75 - QG ARG 74 OK 37 85 - 43 - 4.8=25, 3.8/1265=8...(7) HD3 PRO 75 - QG ARG 374 OK 20 85 - 24 - 3.8/1265=5, 2704/4.0=3...(10) HD2 ARG 44 - QG ARG 374 lone 3 93 - 3 - QD ARG 124 - QG ARG 374 lone 3 73 - 4 - HD2 ARG 44 - QG ARG 74 lone 3 93 - 3 - QD ARG 124 - QG ARG 74 lone 3 73 - 4 - HD2 ARG 44 - HG LEU 345 lone 1 51 - 2 - HD2 ARG 44 - HG LEU 45 lone 1 51 - 2 - HD3 PRO 75 - HG LEU 345 lone 1 44 - 2 - HD3 PRO 75 - HG LEU 45 lone 1 44 - 2 - QD ARG 74 - HG LEU 345 lone 1 60 - 1 - QD ARG 74 - HG LEU 45 lone 0 60 - 1 - QD ARG 124 - HG LEU 345 lone 0 37 - 0 - QD ARG 124 - HG LEU 45 lone 0 37 - 0 - Peak 2657 from c13no.peaks (2.32, 1.59, 27.31 ppm; 4.86 A): 6 out of 28 assignments used, quality = 0.68: QB GLN 107 + QG ARG 374 OK 28 71 - 39 - 4.0/1250=13, 3.3/2674=8...(9) QB GLN 107 + QG ARG 74 OK 27 71 - 39 - 4.0/1250=13, 3.3/2674=8...(9) HG2 GLU 41 + QG ARG 374 OK 12 99 - 12 - 2658/2.1=3, 3.0/2665=1...(4) HG2 GLU 41 + QG ARG 74 OK 12 99 - 12 - 2658/2.1=3, 3.0/2665=1...(4) HB2 LEU 87 + QG ARG 374 OK 11 100 - 11 - 2658/2.1=4 HB2 LEU 87 + QG ARG 74 OK 11 100 - 11 - 2658/2.1=4 QG GLU 99 - QG ARG 374 lone 8 93 - 8 - 2658/2.1=1 QG GLU 99 - QG ARG 74 lone 8 93 - 8 - 2658/2.1=1 HB2 LEU 87 - HG LEU 345 poor 8 60 - 13 - 3131/3.7=2, 353/2.1=1...(4) HB VAL 88 - QG ARG 374 lone 8 100 - 8 - 2658/2.1=2, 2.1/8230=1 HB VAL 88 - QG ARG 74 lone 8 100 - 8 - 2658/2.1=2, 2.1/8230=1 HB2 LEU 87 - HG LEU 45 poor 8 60 - 12 - 3131/4.3=2, 353/2.1=1, ~8229=1 HB2 PRO 126 - QG ARG 374 lone 4 96 - 4 - 2658/2.1=1 HB2 PRO 126 - QG ARG 74 lone 4 96 - 4 - 2658/2.1=1 QG GLU 125 - QG ARG 374 lone 4 83 - 4 - 2658/2.1=1 QG GLU 125 - QG ARG 74 lone 4 83 - 4 - 2658/2.1=1 QB GLN 107 - HG LEU 345 lone 1 35 - 3 - QB GLN 107 - HG LEU 45 lone 1 35 - 3 - HB VAL 88 - HG LEU 345 lone 1 60 - 1 - HB VAL 88 - HG LEU 45 lone 1 60 - 1 - QG GLU 99 - HG LEU 345 lone 0 51 - 1 - QG GLU 99 - HG LEU 45 lone 0 51 - 1 - HG2 GLU 41 - HG LEU 345 lone 0 57 - 1 - HG2 GLU 41 - HG LEU 45 lone 0 57 - 1 - HB2 PRO 126 - HG LEU 345 lone 0 53 - 1 - HB2 PRO 126 - HG LEU 45 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 = 0.57: QB GLN 107 + QD ARG 374 OK 25 92 - 28 - 4.0/2669=6, 2657/2.1=5...(7) QB GLN 107 + QD ARG 74 OK 25 92 - 28 - 4.0/2669=6, 2657/2.1=5...(7) HB2 LEU 87 + QD ARG 374 OK 12 95 - 13 - 3.9/2668=5, 2657/2.1=2 HB2 LEU 87 + QD ARG 74 OK 12 95 - 12 - 3.9/2668=5, 2657/2.1=2 HG2 GLU 41 - QD ARG 374 lone 9 100 - 9 - 2657/2.1=2, 3.0/1269=1 HG2 GLU 41 - QD ARG 74 lone 9 100 - 9 - 2657/2.1=2, 3.0/1269=1 HB VAL 88 - QD ARG 374 lone 6 98 - 6 - 2657/2.1=1 HB VAL 88 - QD ARG 74 lone 6 98 - 6 - 2657/2.1=1 QG GLU 99 - QD ARG 374 lone 4 73 - 5 - 2657/2.1=1 QG GLU 99 - QD ARG 74 lone 4 73 - 5 - 2657/2.1=1 HB2 PRO 126 - QD ARG 374 lone 3 100 - 3 - HB2 PRO 126 - QD ARG 74 lone 3 100 - 3 - QG GLU 125 - QD ARG 374 lone 3 97 - 3 - QG GLU 125 - QD ARG 74 lone 3 97 - 3 - 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 52 100 - 53 - 2656=11, 2.5/1270=6...(21) HG12 ILE 100 - QD ARG 374 lone 5 97 - 6 - HG12 ILE 100 - QD ARG 74 lone 5 97 - 5 - HB3 LEU 122 - QD ARG 374 lone 4 87 - 4 - HB3 LEU 122 - QD ARG 74 lone 4 87 - 4 - QG ARG 66 - QD ARG 374 lone 2 100 - 2 - QG ARG 66 - QD ARG 74 lone 1 100 - 1 - QB ALA 43 - QD ARG 374 lone 1 78 - 1 - QB ALA 43 - QD ARG 74 lone 1 78 - 1 - QB ALA 95 - QD ARG 374 lone 1 71 - 1 - QB ALA 95 - QD ARG 74 lone 1 71 - 1 - HG LEU 45 - QD ARG 374 lone 0 63 - 1 - HG LEU 45 - QD ARG 74 lone 0 63 - 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 59 100 - 59 - 2665=11, 1.8/2664=8...(24) HG3 PRO 112 - QG ARG 374 OK 15 83 - 19 - 2.3/2654=2, 2.3/2661=2...(5) HG3 PRO 112 - QG ARG 74 OK 15 83 - 18 - 2.3/2654=2, 2.3/2661=2...(5) HB ILE 100 - QG ARG 374 lone 9 95 - 9 - 429=1 HB ILE 100 - QG ARG 74 lone 9 95 - 9 - 429=1 HB3 GLU 41 - QG ARG 374 lone 6 99 - 6 - 2665=1 HB3 GLU 41 - QG ARG 74 lone 6 99 - 6 - 2665=1 HB3 ARG 124 - QG ARG 374 lone 6 100 - 5 - HB3 ARG 124 - QG ARG 74 lone 5 100 - 5 - HG LEU 84 - HG LEU 345 lone 4 47 - 9 - ~8247=3 HG LEU 84 - HG LEU 45 lone 4 47 - 8 - ~8247=3 HG LEU 87 - QG ARG 374 lone 4 99 - 4 - HG LEU 87 - QG ARG 74 lone 3 99 - 4 - HG LEU 84 - QG ARG 374 lone 3 89 - 4 - HG LEU 87 - HG LEU 345 lone 3 58 - 5 - HG LEU 84 - QG ARG 74 lone 3 89 - 3 - HG LEU 87 - HG LEU 45 lone 3 58 - 5 - QB ARG 48 - QG ARG 374 lone 2 85 - 3 - QB ARG 48 - QG ARG 74 lone 2 85 - 3 - QB ARG 48 - HG LEU 345 lone 2 44 - 5 - ~1954=2, ~748=1 QB ARG 48 - HG LEU 45 lone 2 44 - 5 - ~1954=1 HG LEU 86 - QG ARG 374 lone 1 100 - 1 - HG LEU 86 - QG ARG 74 lone 1 100 - 1 - QE MET 83 - QG ARG 374 lone 1 63 - 2 - QE MET 83 - QG ARG 74 lone 1 63 - 2 - HG2 ARG 123 - QG ARG 374 lone 1 83 - 1 - QE MET 83 - HG LEU 345 lone 1 31 - 3 - QE MET 83 - HG LEU 45 lone 1 31 - 2 - HG2 ARG 123 - QG ARG 74 lone 1 83 - 1 - HG3 PRO 112 - HG LEU 345 lone 1 43 - 1 - HG3 PRO 112 - HG LEU 45 lone 1 43 - 1 - HG LEU 86 - HG LEU 45 lone 1 59 - 1 - HG LEU 86 - HG LEU 345 lone 1 59 - 1 - HB3 ARG 74 - HG LEU 345 lone 1 59 - 1 - HB3 ARG 74 - HG LEU 45 lone 0 59 - 1 - HB3 GLU 53 - QG ARG 374 lone 0 97 - 0 - HB3 GLU 53 - QG ARG 74 lone 0 97 - 0 - HB ILE 100 - HG LEU 345 lone 0 52 - 0 - HB ILE 100 - HG LEU 45 lone 0 52 - 0 - HB3 GLU 53 - HG LEU 45 lone 0 54 - 0 - HB3 GLU 53 - HG LEU 345 lone 0 54 - 0 - HB3 GLU 41 - HG LEU 345 lone 0 58 - 0 - HB3 GLU 41 - HG LEU 45 lone 0 58 - 0 - HB3 ARG 124 - HG LEU 345 lone 0 60 - 0 - HB3 ARG 124 - HG LEU 45 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 64 100 - 64 - 2664=12, 1.8/2665=9...(25) HB3 PRO 112 - QG ARG 374 OK 19 93 - 21 - 1270/2.1=2, 2666/2.5=2...(5) HB3 PRO 112 - QG ARG 74 OK 19 93 - 20 - 1270/2.1=2, 3.0/2654=2...(5) QB ARG 46 - HG LEU 45 OK 13 60 - 22 - ~1952=3, ~1955=3, ~669=3...(9) HB2 LEU 93 - HG LEU 345 OK 11 57 - 20 - 3257/2.9=2, 396/2.1=2...(5) HB2 LEU 93 - HG LEU 45 OK 11 57 - 19 - 3257/3.0=2, 396/2.1=2...(5) QB ARG 46 - HG LEU 345 poor 10 60 - 17 - ~1952=2, ~669=2...(9) HG LEU 122 - QG ARG 374 lone 7 96 - 8 - HG LEU 122 - QG ARG 74 lone 7 96 - 7 - HB2 ARG 124 - QG ARG 374 lone 4 71 - 5 - HB2 ARG 124 - QG ARG 74 lone 4 71 - 5 - HB2 LEU 93 - QG ARG 374 lone 3 99 - 3 - 3277/4.4=1 QB ARG 46 - QG ARG 374 lone 3 100 - 3 - ~2668=2 HB2 LEU 93 - QG ARG 74 lone 3 99 - 3 - 3277/4.8=1 QB ARG 46 - QG ARG 74 lone 3 100 - 3 - ~2668=2 HB3 GLU 113 - QG ARG 374 lone 2 100 - 2 - HB3 GLU 113 - QG ARG 74 lone 2 100 - 2 - HB3 GLU 81 - QG ARG 374 lone 2 89 - 2 - HB3 GLU 81 - QG ARG 74 lone 2 89 - 2 - HB3 GLU 125 - QG ARG 374 lone 2 95 - 2 - HB3 GLU 125 - QG ARG 74 lone 2 95 - 2 - HB2 LEU 65 - QG ARG 374 lone 1 73 - 2 - HB2 LEU 65 - QG ARG 74 lone 1 73 - 2 - HG LEU 118 - QG ARG 374 lone 1 96 - 1 - HG LEU 118 - QG ARG 74 lone 1 96 - 1 - HB3 PRO 112 - HG LEU 345 lone 1 51 - 2 - HB3 ARG 103 - QG ARG 374 lone 1 99 - 1 - HB3 PRO 112 - HG LEU 45 lone 1 51 - 2 - HB3 ARG 103 - QG ARG 74 lone 1 99 - 1 - HB2 LEU 65 - HG LEU 345 lone 1 37 - 3 - HB2 LEU 65 - HG LEU 45 lone 1 37 - 3 - QB ALA 61 - HG LEU 345 lone 1 29 - 3 - 8147/4.7=1 HB3 GLN 101 - QG ARG 374 lone 1 63 - 1 - QB ALA 61 - HG LEU 45 lone 1 29 - 3 - 8147/4.9=1 HB3 GLN 101 - QG ARG 74 lone 1 63 - 1 - QB ALA 61 - QG ARG 374 lone 1 60 - 1 - QB ALA 61 - QG ARG 74 lone 1 60 - 1 - HB2 ARG 74 - HG LEU 345 lone 1 60 - 1 - HB2 ARG 74 - HG LEU 45 lone 1 60 - 1 - HB3 GLU 81 - HG LEU 345 lone 0 47 - 1 - HB3 GLU 81 - HG LEU 45 lone 0 47 - 1 - HG LEU 118 - HG LEU 345 lone 0 53 - 1 - HG LEU 118 - HG LEU 45 lone 0 53 - 1 - HB3 GLU 113 - HG LEU 345 lone 0 59 - 1 - HB3 GLU 113 - HG LEU 45 lone 0 59 - 1 - HB3 ARG 103 - HG LEU 345 lone 0 58 - 0 - HB3 ARG 103 - HG LEU 45 lone 0 58 - 0 - HG LEU 122 - HG LEU 345 lone 0 53 - 0 - HG LEU 122 - HG LEU 45 lone 0 53 - 0 - HB3 GLU 125 - HG LEU 345 lone 0 52 - 0 - HB3 GLU 125 - HG LEU 45 lone 0 52 - 0 - HB3 GLN 101 - HG LEU 345 lone 0 31 - 0 - HB3 GLN 101 - HG LEU 45 lone 0 31 - 0 - HB2 ARG 124 - HG LEU 345 lone 0 35 - 0 - HB2 ARG 124 - HG LEU 45 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 71 99 - 72 - 1269=12, 2659/2.5=11...(24) HD3 PRO 75 + HB3 ARG 74 OK 45 73 - 62 - 4.8=47, 2704/4.0=8...(7) HD3 PRO 75 - HB3 ARG 374 OK 27 73 - 37 - 4.8/2665=5, 2704/4.0=5...(12) QD ARG 74 - HB3 GLU 341 lone 8 91 - 8 - 2658/3.0=2, 1269=1, 2.1/2665=1 QD ARG 124 - HB3 ARG 374 lone 8 85 - 9 - 4052=1, 2.1/4054=1 QD ARG 74 - HB3 GLU 41 lone 8 91 - 8 - 2658/3.0=2, 1269=1 QD ARG 124 - HB3 ARG 74 lone 7 85 - 8 - 4052=1, 2.1/4054=1 HD2 ARG 70 - HB3 ARG 374 lone 6 68 - 9 - 2606/4.0=4, 2592/4.5=3 HD2 ARG 70 - HB3 ARG 74 lone 6 68 - 9 - 2606/4.0=4, 2592/4.8=2 HD2 ARG 44 - HB3 ARG 374 lone 4 85 - 4 - HD2 ARG 44 - HB3 ARG 74 lone 4 85 - 4 - HD2 ARG 44 - HB3 GLU 41 lone 2 74 - 2 - ~650=1 HD2 ARG 44 - HB3 GLU 341 lone 2 74 - 2 - ~650=1 HD3 PRO 75 - HB3 GLU 341 lone 2 63 - 3 - HD3 PRO 75 - HB3 GLU 41 lone 2 63 - 2 - QD ARG 124 - HB3 GLU 341 lone 1 74 - 1 - QD ARG 124 - HB3 GLU 41 lone 1 74 - 1 - 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): 2 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 71 96 - 75 - 1270=12, 2659/2.5=12...(24) HD3 PRO 75 - HB2 ARG 74 OK 40 60 - 66 - 4.8=54, 2704/4.0=7...(8) HD3 PRO 75 - HB2 ARG 374 OK 20 60 - 34 - 4.8/2664=6, 4.8/2666=5...(10) HD2 ARG 70 - HB2 ARG 374 poor 9 81 - 11 - 2606/4.0=6, 2592/4.5=3 HD2 ARG 70 - HB2 ARG 74 poor 8 81 - 10 - 2606/4.0=6, 2592/4.8=3 QD ARG 124 - HB2 ARG 374 lone 8 93 - 9 - 5.0/1337=2, 4052/1.8=1 QD ARG 124 - HB2 ARG 74 lone 8 93 - 8 - 5.0/1337=2, 4052/1.8=1 HA LEU 73 - HB3 GLU 113 poor 6 40 - 14 - ~3839=3, ~3838=2...(6) HA LEU 73 - HB3 GLU 413 poor 6 40 - 14 - ~3839=3, ~3838=2...(6) HA LEU 73 - HB2 ARG 374 lone 4 63 - 7 - 1855/4.0=4 HD2 ARG 44 - HB2 ARG 374 lone 3 73 - 4 - HD2 ARG 44 - HB2 ARG 74 lone 3 73 - 4 - QD ARG 74 - HB3 GLU 381 lone 2 79 - 2 - QD ARG 74 - HB3 GLU 81 lone 2 79 - 2 - QD ARG 74 - HB3 GLU 413 lone 2 68 - 3 - QD ARG 74 - HB3 GLU 113 lone 2 68 - 2 - HA LEU 73 - HB2 ARG 74 lone 1 63 - 2 - HD3 PRO 97 - HB3 GLU 113 lone 1 38 - 3 - HD3 PRO 97 - HB3 GLU 413 lone 1 38 - 3 - HD3 PRO 97 - HB2 ARG 374 lone 1 60 - 2 - HD3 PRO 97 - HB2 ARG 74 lone 1 60 - 2 - HA LEU 73 - HB3 GLU 381 lone 1 48 - 2 - HA LEU 73 - HB3 GLU 81 lone 1 48 - 2 - HD2 ARG 44 - HB3 GLU 413 lone 1 48 - 2 - HD2 ARG 44 - HB3 GLU 113 lone 1 48 - 2 - QD ARG 124 - HB3 GLU 413 lone 1 65 - 1 - QD ARG 124 - HB3 GLU 113 lone 1 65 - 1 - QD ARG 124 - HB3 GLU 381 lone 0 76 - 1 - QD ARG 124 - HB3 GLU 81 lone 0 76 - 1 - HD3 PRO 97 - HB3 GLU 81 lone 1 46 - 1 - HD3 PRO 97 - HB3 GLU 381 lone 1 46 - 1 - HD2 ARG 44 - HB3 GLU 381 lone 0 57 - 1 - HD2 ARG 44 - HB3 GLU 81 lone 0 57 - 1 - HD3 PRO 75 - HB3 GLU 381 lone 0 46 - 1 - HD3 PRO 75 - HB3 GLU 81 lone 0 46 - 1 - HD3 PRO 75 - HB3 GLU 413 lone 0 38 - 1 - HD3 PRO 75 - HB3 GLU 113 lone 0 38 - 1 - HD2 ARG 70 - HB3 GLU 381 lone 0 63 - 0 - HD2 ARG 70 - HB3 GLU 81 lone 0 63 - 0 - 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 65 100 - 66 - 2661=10, 2665/1.8=9...(25) HG12 ILE 100 - HB2 ARG 374 lone 8 97 - 8 - 2665/1.8=1, 1265/3.0=1 HG12 ILE 100 - HB2 ARG 74 lone 8 97 - 8 - 2665/1.8=1, 1265/3.0=1 HB3 LEU 122 - HB2 ARG 374 lone 7 87 - 8 - HB3 LEU 122 - HB2 ARG 74 lone 7 87 - 7 - QB ALA 43 - HB3 GLU 381 lone 4 61 - 6 - ~696=1, 2.1/1584=1 QB ALA 43 - HB3 GLU 81 lone 4 61 - 6 - ~696=1, 2.1/1584=1 QG ARG 66 - HB3 GLU 113 lone 3 75 - 4 - QG ARG 66 - HB3 GLU 413 lone 3 75 - 4 - QG ARG 66 - HB2 ARG 374 lone 3 100 - 3 - QG ARG 66 - HB2 ARG 74 lone 2 100 - 2 - HG12 ILE 100 - HB3 GLU 113 lone 2 70 - 3 - HG12 ILE 100 - HB3 GLU 413 lone 2 70 - 3 - QG ARG 74 - HB3 GLU 381 lone 2 86 - 2 - QG ARG 74 - HB3 GLU 81 lone 2 86 - 2 - QG ARG 74 - HB3 GLU 413 lone 2 75 - 2 - QB ALA 95 - HB2 ARG 374 lone 2 71 - 2 - QG ARG 74 - HB3 GLU 113 lone 2 75 - 2 - QB ALA 95 - HB2 ARG 74 lone 2 71 - 2 - HB3 LEU 122 - HB3 GLU 113 lone 2 59 - 3 - HB3 LEU 122 - HB3 GLU 413 lone 1 59 - 2 - QG ARG 66 - HB3 GLU 381 lone 1 85 - 2 - QG ARG 66 - HB3 GLU 81 lone 1 85 - 2 - QB ALA 43 - HB2 ARG 374 lone 1 78 - 1 - QB ALA 43 - HB2 ARG 74 lone 1 78 - 1 - HB3 LEU 122 - HB3 GLU 381 lone 1 69 - 1 - HB3 LEU 122 - HB3 GLU 81 lone 1 69 - 1 - HG LEU 45 - HB2 ARG 374 lone 1 63 - 1 - HG LEU 45 - HB2 ARG 74 lone 1 63 - 1 - HG12 ILE 100 - HB3 GLU 81 lone 1 81 - 1 - HG12 ILE 100 - HB3 GLU 381 lone 1 81 - 1 - QB ALA 43 - HB3 GLU 113 lone 1 52 - 1 - QB ALA 43 - HB3 GLU 413 lone 1 52 - 1 - HG LEU 45 - HB3 GLU 381 lone 0 48 - 1 - QB ALA 95 - HB3 GLU 413 lone 0 46 - 1 - HG LEU 45 - HB3 GLU 81 lone 0 48 - 1 - QB ALA 95 - HB3 GLU 113 lone 0 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 381 lone 0 38 - 0 - ?HB3 LEU 73 - HB3 GLU 81 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 62 100 - 62 - 2660=10, 2664/1.8=8...(25) HG12 ILE 100 - HB3 GLU 41 OK 15 88 - 17 - ~8116=2, 3477/3.0=2...(8) HG12 ILE 100 - HB3 GLU 341 OK 15 88 - 17 - ~8116=2, 3477/3.0=2...(8) HG12 ILE 100 - HB3 ARG 374 lone 9 97 - 9 - 2664/1.8=1 HG12 ILE 100 - HB3 ARG 74 lone 8 97 - 9 - 2664/1.8=1 QG ARG 74 - HB3 GLU 341 lone 6 93 - 6 - 2660=1 QG ARG 74 - HB3 GLU 41 lone 6 93 - 6 - 2660=1 HB3 LEU 122 - HB3 ARG 374 lone 5 87 - 6 - HB3 LEU 122 - HB3 ARG 74 lone 5 87 - 5 - QB ALA 43 - HB3 GLU 41 lone 3 68 - 4 - ~129=2, 1654/4.6=2 QG ARG 66 - HB3 ARG 374 lone 2 100 - 2 - QG ARG 66 - HB3 ARG 74 lone 2 100 - 2 - QB ALA 43 - HB3 GLU 341 lone 2 68 - 2 - ~129=1 QB ALA 95 - HB3 ARG 374 lone 1 71 - 2 - QB ALA 95 - HB3 ARG 74 lone 1 71 - 2 - QB ALA 43 - HB3 ARG 374 lone 1 78 - 1 - QB ALA 43 - HB3 ARG 74 lone 1 78 - 1 - HG LEU 45 - HB3 ARG 374 lone 1 63 - 1 - HG LEU 45 - HB3 ARG 74 lone 1 63 - 1 - QG ARG 66 - HB3 GLU 341 lone 0 92 - 0 - QG ARG 66 - HB3 GLU 41 lone 0 92 - 0 - 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 341 lone 0 61 - 0 - QB ALA 95 - HB3 GLU 41 lone 0 61 - 0 - HG LEU 45 - HB3 GLU 341 lone 0 54 - 0 - HG LEU 45 - HB3 GLU 41 lone 0 54 - 0 - ?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): 2 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 49 100 - 50 - 2667=9, 2664/2.5=5...(23) HB3 PRO 112 - HB3 ARG 374 OK 14 93 - 16 - 2661/2.5=1, 3.0/2651=1...(4) HB3 PRO 112 - HB3 ARG 74 OK 14 93 - 15 - 2661/2.5=1, 3.0/2651=1...(4) HB2 ARG 74 - HB3 GLU 341 lone 5 93 - 5 - HB2 ARG 74 - HB3 GLU 41 lone 4 93 - 5 - HG LEU 122 - HB3 ARG 374 lone 4 96 - 4 - HB2 ARG 124 - HB3 ARG 374 lone 4 71 - 5 - HG LEU 122 - HB3 ARG 74 lone 4 96 - 4 - HB2 ARG 124 - HB3 ARG 74 lone 4 71 - 5 - HB2 LEU 93 - HB3 ARG 374 lone 2 99 - 2 - 3277/4.5=1 HB2 LEU 93 - HB3 ARG 74 lone 2 99 - 2 - QB ARG 46 - HB3 ARG 374 lone 2 100 - 2 - QB ARG 46 - HB3 ARG 74 lone 2 100 - 2 - HB3 GLU 113 - HB3 ARG 374 lone 2 100 - 2 - HB3 GLU 113 - HB3 ARG 74 lone 2 100 - 1 - HB3 GLU 125 - HB3 GLU 341 lone 1 85 - 2 - HB3 GLU 125 - HB3 GLU 41 lone 1 85 - 2 - HB3 GLU 125 - HB3 ARG 374 lone 1 95 - 1 - HB3 GLU 125 - HB3 ARG 74 lone 1 95 - 1 - HB3 GLU 81 - HB3 ARG 374 lone 1 89 - 1 - HB3 GLU 81 - HB3 ARG 74 lone 1 89 - 1 - HG LEU 118 - HB3 GLU 341 lone 1 86 - 1 - HG LEU 118 - HB3 GLU 41 lone 1 86 - 1 - HB3 ARG 103 - HB3 ARG 374 lone 1 99 - 1 - HB3 ARG 103 - HB3 ARG 74 lone 1 99 - 1 - HB3 PRO 112 - HB3 GLU 341 lone 1 83 - 1 - HB3 PRO 112 - HB3 GLU 41 lone 1 83 - 1 - HB2 LEU 65 - HB3 ARG 374 lone 1 73 - 1 - HG LEU 118 - HB3 ARG 374 lone 1 96 - 1 - HG LEU 118 - HB3 ARG 74 lone 1 96 - 1 - HB2 LEU 65 - HB3 ARG 74 lone 1 73 - 1 - HB3 GLN 101 - HB3 ARG 374 lone 0 63 - 1 - HB3 GLN 101 - HB3 GLU 341 lone 0 54 - 1 - HB3 GLN 101 - HB3 GLU 41 lone 0 54 - 1 - HB3 ARG 103 - HB3 GLU 341 lone 0 91 - 0 - HB3 GLN 101 - HB3 ARG 74 lone 0 63 - 1 - HB3 ARG 103 - HB3 GLU 41 lone 0 91 - 0 - HG LEU 122 - HB3 GLU 341 lone 0 86 - 0 - HG LEU 122 - HB3 GLU 41 lone 0 86 - 0 - HB2 ARG 124 - HB3 GLU 341 lone 0 61 - 1 - HB2 ARG 124 - HB3 GLU 41 lone 0 61 - 1 - QB ALA 61 - HB3 ARG 374 lone 0 60 - 1 - QB ALA 61 - HB3 ARG 74 lone 0 60 - 1 - HB3 GLU 81 - HB3 GLU 41 lone 0 78 - 0 - HB3 GLU 81 - HB3 GLU 341 lone 0 78 - 0 - QB ALA 61 - HB3 GLU 41 lone 0 51 - 0 - QB ALA 61 - HB3 GLU 341 lone 0 51 - 0 - HB3 GLU 113 - HB3 GLU 41 lone 0 92 - 0 - HB3 GLU 113 - HB3 GLU 341 lone 0 92 - 0 - HB2 LEU 93 - HB3 GLU 41 lone 0 90 - 0 - HB2 LEU 93 - HB3 GLU 341 lone 0 90 - 0 - QB ARG 46 - HB3 GLU 341 lone 0 93 - 0 - QB ARG 46 - HB3 GLU 41 lone 0 93 - 0 - HB2 LEU 65 - HB3 GLU 41 lone 0 63 - 0 - HB2 LEU 65 - HB3 GLU 341 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 52 100 - 53 - 2666=10, 2.5/2664=6...(23) HG3 PRO 112 - HB2 ARG 374 OK 14 83 - 17 - 2.3/2652=1, 2.3/3798=1...(5) HG3 PRO 112 - HB2 ARG 74 OK 13 83 - 16 - 2.3/2652=1, 2.3/3798=1...(4) HG3 PRO 112 - HB3 GLU 413 poor 9 56 - 17 - 2.3/3798=2, 3814/4.0=2...(6) HG3 PRO 112 - HB3 GLU 113 poor 9 56 - 16 - 2.3/3798=2, 3814/4.0=1...(5) HB3 ARG 124 - HB2 ARG 374 lone 6 100 - 6 - 4.0/1337=1 HB3 ARG 124 - HB2 ARG 74 lone 6 100 - 6 - 4.0/1337=1 HB ILE 100 - HB2 ARG 374 lone 6 95 - 6 - HB ILE 100 - HB2 ARG 74 lone 5 95 - 6 - HB3 GLU 41 - HB2 ARG 374 lone 5 99 - 5 - HB3 GLU 41 - HB2 ARG 74 lone 5 99 - 5 - HG LEU 87 - HB2 ARG 374 lone 3 99 - 3 - HG LEU 87 - HB2 ARG 74 lone 3 99 - 3 - HG LEU 84 - HB2 ARG 374 lone 3 89 - 3 - HG LEU 84 - HB2 ARG 74 lone 3 89 - 3 - QE MET 83 - HB3 GLU 381 lone 2 48 - 5 - 1649/3.9=3, 1646/4.3=1 HG LEU 84 - HB3 GLU 381 lone 2 71 - 3 - ~3028=1 HG LEU 84 - HB3 GLU 81 lone 2 71 - 3 - ~3028=1 QE MET 83 - HB3 GLU 81 lone 2 48 - 4 - 1649/3.7=3 QB ARG 48 - HB2 ARG 374 lone 1 85 - 2 - QB ARG 48 - HB2 ARG 74 lone 1 85 - 2 - HG LEU 87 - HB3 GLU 113 lone 1 73 - 2 - 3101/4.2=1 HB ILE 100 - HB3 GLU 113 lone 1 67 - 2 - HG LEU 87 - HB3 GLU 413 lone 1 73 - 2 - HB ILE 100 - HB3 GLU 413 lone 1 67 - 2 - HB3 ARG 74 - HB3 GLU 413 lone 1 75 - 2 - HG LEU 86 - HB2 ARG 374 lone 1 100 - 1 - HB3 ARG 74 - HB3 GLU 113 lone 1 75 - 2 - HB3 ARG 74 - HB3 GLU 381 lone 1 85 - 1 - HG LEU 86 - HB2 ARG 74 lone 1 100 - 1 - HB3 ARG 74 - HB3 GLU 81 lone 1 85 - 1 - QE MET 83 - HB2 ARG 374 lone 1 63 - 1 - QE MET 83 - HB2 ARG 74 lone 1 63 - 1 - HG2 ARG 123 - HB2 ARG 374 lone 1 83 - 1 - HG LEU 87 - HB3 GLU 381 lone 1 84 - 1 - HG LEU 87 - HB3 GLU 81 lone 1 84 - 1 - HG2 ARG 123 - HB2 ARG 74 lone 1 83 - 1 - QB ARG 48 - HB3 GLU 381 lone 1 67 - 1 - HB3 ARG 124 - HB3 GLU 381 lone 1 86 - 1 - QB ARG 48 - HB3 GLU 81 lone 1 67 - 1 - HB3 ARG 124 - HB3 GLU 81 lone 0 86 - 1 - HG LEU 84 - HB3 GLU 413 lone 1 61 - 1 - HG LEU 84 - HB3 GLU 113 lone 0 61 - 1 - QE MET 83 - HB3 GLU 413 lone 0 40 - 1 - QE MET 83 - HB3 GLU 113 lone 0 40 - 1 - HG3 PRO 112 - HB3 GLU 381 lone 0 65 - 1 - HG3 PRO 112 - HB3 GLU 81 lone 0 65 - 1 - HB3 GLU 53 - HB2 ARG 374 lone 0 97 - 0 - HB3 GLU 53 - HB2 ARG 74 lone 0 97 - 0 - HB3 ARG 124 - HB3 GLU 413 lone 0 75 - 1 - HB3 ARG 124 - HB3 GLU 113 lone 0 75 - 0 - HB ILE 100 - HB3 GLU 81 lone 0 77 - 0 - HB ILE 100 - HB3 GLU 381 lone 0 77 - 0 - HB3 GLU 41 - HB3 GLU 81 lone 0 84 - 0 - HB3 GLU 41 - HB3 GLU 381 lone 0 84 - 0 - QB ARG 48 - HB3 GLU 413 lone 0 57 - 1 - QB ARG 48 - HB3 GLU 113 lone 0 57 - 1 - HG LEU 86 - HB3 GLU 113 lone 0 75 - 0 - HG LEU 86 - HB3 GLU 413 lone 0 75 - 0 - HB3 GLU 53 - HB3 GLU 381 lone 0 80 - 0 - HB3 GLU 53 - HB3 GLU 81 lone 0 80 - 0 - HB3 GLU 53 - HB3 GLU 413 lone 0 69 - 0 - HB3 GLU 53 - HB3 GLU 113 lone 0 69 - 0 - HB3 GLU 41 - HB3 GLU 113 lone 0 73 - 0 - HB3 GLU 41 - HB3 GLU 413 lone 0 73 - 0 - HG LEU 86 - HB3 GLU 81 lone 0 85 - 0 - HG LEU 86 - HB3 GLU 381 lone 0 85 - 0 - HG2 ARG 123 - HB3 GLU 413 lone 0 56 - 0 - HG2 ARG 123 - HB3 GLU 113 lone 0 56 - 0 - HG2 ARG 123 - HB3 GLU 81 lone 0 65 - 0 - HG2 ARG 123 - HB3 GLU 381 lone 0 65 - 0 - Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 4 assignments used, low quality = 0.00: H LEU 87 - QD ARG 374 lone 5 73 - 7 - 3.9/2658=3 H ARG 46 - QD ARG 374 lone 5 100 - 5 - H LEU 87 - QD ARG 74 lone 5 73 - 7 - 3.9/2658=3 H ARG 46 - QD ARG 74 lone 5 100 - 5 - Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.03 A): 8 out of 10 assignments used, quality = 0.92: H ARG 108 + QD ARG 374 OK 56 99 - 57 - 1250/2.1=18, 502=11...(12) H ARG 108 + QD ARG 74 OK 55 99 - 56 - 1250/2.1=17, 502=11...(10) H LEU 73 + QD ARG 374 OK 16 89 - 19 - 289/5.1=12, 4.6/994=5 H ARG 124 + QD ARG 374 OK 16 99 - 16 - 1337/3.2=5, 1338/3.2=2...(5) H ARG 124 + QD ARG 74 OK 15 99 - 15 - 1337/3.2=5, 1338/3.2=2...(4) H LEU 73 + QD ARG 74 OK 14 89 - 16 - 289/5.2=13, 289/994=1 H CYS 49 + QD ARG 374 OK 13 85 - 16 - 756/4.3=4, 762/3.2=4...(4) H CYS 49 + QD ARG 74 OK 13 85 - 15 - 756/4.3=4, 762/3.2=4...(4) H ARG 78 - QD ARG 374 lone 5 87 - 6 - H ARG 78 - QD ARG 74 lone 5 87 - 5 - Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 8 assignments used, low quality = 0.20: H GLY 106 - HA ARG 374 OK 11 97 - 11 - 4.7/526=4, 522=2, ~3608=1 H GLY 106 - HA ARG 74 OK 11 97 - 11 - 4.7/526=4, 522=2, ~3608=1 H CYS 49 - HA ARG 374 poor 8 60 - 13 - 756=3, 2672/3.0=2...(5) H CYS 49 - HA ARG 74 poor 7 60 - 12 - 756=3, 2672/3.0=2...(5) H LEU 84 - HA ARG 374 lone 4 98 - 4 - 2714/4.8=2 H LEU 84 - HA ARG 74 lone 4 98 - 4 - 2714/4.8=2 H ALA 102 - HA ARG 374 lone 4 71 - 5 - 4.7/2671=1 H ALA 102 - HA ARG 74 lone 3 71 - 5 - 4.7/2671=1 Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 0 out of 12 assignments used, low quality = 0.38: H ILE 100 - HA ARG 374 OK 12 100 - 12 - 291/3.0=3, 4.6/1265=1...(5) H ILE 100 - HA ARG 74 OK 12 100 - 12 - 291/3.0=3, 4.6/1265=1...(5) H GLU 67 - HA ARG 374 OK 10 63 - 16 - 5.0/2454=2, 5.0/2453=2...(7) H GLU 67 - HA ARG 74 OK 10 63 - 16 - 5.0/2454=2, ~2482=2...(7) HZ2 TRP 72 - HA ARG 374 lone 10 100 - 10 - 291/3.0=4, 185/4.3=2, 185/3.8=1 HZ2 TRP 72 - HA ARG 74 lone 10 100 - 10 - 291/3.0=4, 185/4.3=2, 185/3.8=1 H TRP 72 - HA ARG 374 poor 9 93 - 10 - 291/3.0=7 H TRP 72 - HA ARG 74 lone 9 93 - 9 - 291/3.0=6 H ARG 103 - HA ARG 374 lone 8 100 - 8 - 4.7/2670=2, 291/3.0=2 H ARG 103 - HA ARG 74 lone 8 100 - 8 - 4.7/2670=2, 291/3.0=2 QE PHE 47 - HA ARG 374 lone 6 98 - 6 - 291/3.0=2 QE PHE 47 - HA ARG 74 lone 6 98 - 6 - 291/3.0=2 Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 4 out of 20 assignments used, quality = 0.65: H ARG 108 + HB3 ARG 374 OK 29 83 - 35 - 1250/2.5=10, 1248/1.8=7...(9) H ARG 108 + HB3 ARG 74 OK 28 83 - 34 - 1250/2.5=10, 1248/1.8=7...(8) H CYS 49 + HB3 ARG 374 OK 18 98 - 18 - 762=5, 756/3.0=4...(5) H CYS 49 + HB3 ARG 74 OK 17 98 - 17 - 762=5, 756/3.0=3...(5) H ARG 78 - HB3 ARG 374 lone 6 97 - 7 - 301/4.5=2 H ARG 78 - HB3 ARG 74 lone 6 97 - 6 - 301/4.8=2 H LEU 84 - HB3 ARG 374 lone 5 97 - 5 - 2670/3.0=1 H LEU 84 - HB3 ARG 74 lone 4 97 - 5 - 2670/3.0=1 H GLY 106 - HB3 ARG 374 lone 4 57 - 7 - 2670/3.0=4, ~3608=2 H GLY 106 - HB3 ARG 74 lone 4 57 - 7 - 2670/3.0=4, ~3608=2 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 - 2 - H ARG 78 - HB3 GLU 341 lone 1 88 - 1 - H ARG 78 - HB3 GLU 41 lone 1 88 - 1 - H CYS 49 - HB3 GLU 341 lone 1 89 - 1 - H CYS 49 - HB3 GLU 41 lone 1 89 - 1 - H GLY 106 - HB3 GLU 341 lone 0 49 - 0 - H GLY 106 - HB3 GLU 41 lone 0 49 - 0 - Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 4 out of 20 assignments used, quality = 0.85: H ARG 108 + QG ARG 374 OK 54 97 - 56 - 1250=18, 499/3.4=8...(13) H ARG 108 + QG ARG 74 OK 53 97 - 55 - 1250=18, 499/3.4=8...(13) H CYS 49 + QG ARG 374 OK 17 100 - 17 - 2672/2.5=5, 756/3.4=4...(5) H CYS 49 + QG ARG 74 OK 17 100 - 17 - 2672/2.5=4, 756/3.4=4...(5) H LEU 84 - HG LEU 345 poor 9 43 - 21 - ~8247=5, 3.6/2655=2...(9) H LEU 84 - HG LEU 45 poor 9 43 - 21 - ~8247=5, 3.6/2655=2...(8) H ARG 124 - QG ARG 374 poor 8 68 - 12 - 1337/2.5=3, 1338/2.5=1 H ARG 124 - QG ARG 74 poor 8 68 - 11 - 1337/2.5=3, 1338/2.5=1 H CYS 49 - HG LEU 345 poor 6 60 - 11 - 759/3.7=7 H ARG 78 - QG ARG 374 lone 6 100 - 6 - 301/4.4=3, 2672/2.5=2 H ARG 78 - QG ARG 74 lone 6 100 - 6 - 301/4.8=2, 2672/2.5=2 H CYS 49 - HG LEU 45 lone 5 60 - 9 - 759/4.3=5 H LEU 84 - QG ARG 374 lone 4 83 - 4 - 2672/2.5=1 H LEU 84 - QG ARG 74 lone 4 83 - 4 - 2672/2.5=1 H ARG 108 - HG LEU 345 lone 1 54 - 2 - H ARG 108 - HG LEU 45 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 = 0.69: H GLN 107 + QG ARG 374 OK 33 87 - 39 - 4.6/1250=12, 526/3.4=7...(11) H GLN 107 + QG ARG 74 OK 33 87 - 38 - 4.6/1250=12, 526/3.4=7...(11) HE21 GLN 107 + QG ARG 374 OK 17 99 - 17 - 505/2.1=8, 3.8/2657=5, ~302=1 HE21 GLN 107 + QG ARG 74 OK 17 99 - 17 - 505/2.1=8, 3.8/2657=5, ~302=1 H SER 111 - QG ARG 374 lone 5 68 - 8 - 4.8/2654=3, ~3732=1 H SER 111 - QG ARG 74 lone 5 68 - 8 - 4.8/2654=3, ~3732=1 H SER 111 - HG LEU 345 poor 4 34 - 11 - ~3193=3, 3199/2.1=2...(5) H SER 111 - HG LEU 45 poor 4 34 - 11 - ~3193=3, 3199/2.1=2...(5) H GLN 107 - HG LEU 345 lone 2 46 - 3 - H GLN 107 - HG LEU 45 lone 2 46 - 3 - HE21 GLN 107 - HG LEU 345 lone 1 58 - 1 - HE21 GLN 107 - HG LEU 45 lone 1 58 - 1 - Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 2 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 64 99 - 64 - 2689=13, ~2689=6...(22) QD ARG 74 - HD2 PRO 75 OK 34 97 - 35 - 1270/4.8=7, 2653/3.8=7...(11) HD3 ARG 70 - HD2 PRO 375 OK 32 83 - 39 - 3.0/2594=5, 1.8/2592=5...(16) QD ARG 74 - HD2 PRO 375 OK 32 97 - 33 - 2659/4.4=6, 1270/4.5=5...(12) HD3 ARG 70 - HD2 PRO 75 OK 32 83 - 38 - 3.0/2594=5, 1.8/2592=5...(16) HD2 ARG 44 - HD2 PRO 375 lone 7 100 - 7 - 1819/2.2=1 HD2 ARG 44 - HD2 PRO 75 lone 7 100 - 7 - 1819/2.2=1 Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 8 out of 18 assignments used, quality = 0.80: HG3 ARG 70 + HA PRO 375 OK 31 96 - 32 - 2594/3.6=7, 2678/3.6=6...(13) HG3 ARG 70 + HA PRO 75 OK 31 96 - 32 - 2594/3.6=7, 2678/3.6=6...(13) QG ARG 108 + HA PRO 375 OK 16 96 - 17 - 3632/3.6=6, 2678/3.6=5...(4) QG ARG 108 + HA PRO 75 OK 16 96 - 17 - 3632/3.6=6, 2678/3.6=5...(4) HB2 LEU 96 + HA PRO 375 OK 14 100 - 14 - 3.0/2692=4, 1.8/2694=3...(6) HB2 LEU 96 + HA PRO 75 OK 14 100 - 14 - 3.0/2692=4, 1.8/2694=3...(6) HB3 ARG 78 + HA PRO 375 OK 11 96 - 12 - 4.1/2714=5, 1009/3.6=3 HB3 ARG 78 + HA PRO 75 OK 11 96 - 11 - 4.1/2714=5, 1009/3.5=2 QB ALA 117 - HA PRO 375 lone 2 87 - 2 - QB ALA 117 - HA PRO 75 lone 2 87 - 2 - HB3 LEU 68 - HA PRO 375 lone 1 71 - 2 - HB3 LEU 68 - HA PRO 75 lone 1 71 - 2 - HB3 LEU 122 - HA PRO 375 lone 1 60 - 2 - QB ALA 63 - HA PRO 375 lone 1 98 - 1 - QB ALA 63 - HA PRO 75 lone 1 98 - 1 - HB3 LEU 122 - HA PRO 75 lone 1 60 - 2 - ?HB3 LEU 73 - HA PRO 375 lone 0 57 - 1 - ?HB3 LEU 73 - HA PRO 75 lone 0 57 - 1 - Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 7 out of 24 assignments used, quality = 0.86: HB3 ARG 74 + HD3 PRO 75 OK 48 76 - 63 - 4.8=48, 4.0/2704=11...(7) HB3 ARG 74 + HD3 PRO 375 OK 27 76 - 35 - 4.0/2704=6, 4.8/2689=5...(12) HG LEU 84 + HD3 PRO 375 OK 25 100 - 25 - 2.1/8315=8, ~3006=4...(6) HG LEU 84 + HD3 PRO 75 OK 24 100 - 25 - 2.1/8315=8, ~3006=4...(6) HG3 PRO 112 + HD3 PRO 375 OK 16 100 - 16 - 3781/3.8=2, 2684/1.8=2...(4) HG3 PRO 112 + HD3 PRO 75 OK 15 100 - 15 - 3781/3.8=2, 2684/1.8=2...(4) HB ILE 100 + HD3 PRO 375 OK 10 99 - 10 - 426/1.8=2, 3.0/2689=1, 429/4.4=1 HB ILE 100 - HD3 PRO 75 lone 10 99 - 10 - 426/1.8=2 HB3 ARG 124 - HD3 PRO 375 poor 9 78 - 12 - 2693/3.6=2, 4.0/2703=2...(6) HB3 ARG 124 - HD3 PRO 75 poor 9 78 - 11 - 2693/3.6=2, 4.0/2703=2...(5) HG LEU 86 - HD3 PRO 375 lone 8 92 - 9 - ~3264=6, 2684/1.8=1 HG LEU 86 - HD3 PRO 75 lone 8 92 - 9 - ~3264=5, 2684/1.8=1 HG2 ARG 123 - HD3 PRO 375 lone 7 100 - 6 - 3548/1.8=1, ~3549=1, 4.0/2690=1 HG LEU 87 - HD3 PRO 375 lone 7 96 - 7 - 2.1/2680=2, ~2683=1 HG LEU 87 - HD3 PRO 75 lone 6 96 - 7 - 2.1/2680=2, ~2683=1 HG2 ARG 123 - HD3 PRO 75 lone 6 100 - 6 - 3548/1.8=1 HG2 ARG 103 - HD3 PRO 375 lone 3 96 - 3 - HG2 ARG 103 - HD3 PRO 75 lone 3 96 - 3 - HB2 LEU 122 - HD3 PRO 375 lone 2 65 - 3 - HB2 LEU 122 - HD3 PRO 75 lone 2 65 - 3 - HG2 GLN 91 - HD3 PRO 375 lone 2 89 - 2 - HG2 GLN 91 - HD3 PRO 75 lone 2 89 - 2 - HB3 GLU 41 - HD3 PRO 375 lone 2 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 - 2594/1.8=10, 2604/4.8=8...(19) HG3 ARG 70 + HD3 PRO 75 OK 58 100 - 58 - 2594/1.8=10, 2604/4.8=8...(18) QG ARG 108 + HD3 PRO 375 OK 44 100 - 44 - 3632/1.8=9, 3650/4.8=8...(10) QG ARG 108 + HD3 PRO 75 OK 42 100 - 42 - 3632/1.8=8, 3650/4.8=8...(9) HB2 LEU 96 - HD3 PRO 375 OK 12 95 - 12 - 1.8/2681=2, 2676/3.6=2...(5) HB2 LEU 96 - HD3 PRO 75 OK 11 95 - 12 - 1.8/2681=2, 2676/3.6=2...(5) HB3 ARG 78 - HD3 PRO 375 lone 6 100 - 6 - 2676/3.6=2, 2682/1.8=1 HB3 ARG 78 - HD3 PRO 75 lone 6 100 - 6 - 2676/3.6=2, 2682/1.8=1 HB2 ARG 44 - HD3 PRO 375 lone 3 60 - 5 - HB2 ARG 44 - HD3 PRO 75 lone 3 60 - 5 - QB ALA 117 - HD3 PRO 375 lone 3 98 - 3 - QB ALA 117 - HD3 PRO 75 lone 3 98 - 3 - HB3 LEU 68 - HD3 PRO 375 lone 1 90 - 2 - HB3 LEU 68 - HD3 PRO 75 lone 1 90 - 2 - QB ALA 63 - HD3 PRO 375 lone 1 87 - 1 - QB ALA 63 - HD3 PRO 75 lone 1 87 - 1 - ?HB3 LEU 73 - HD3 PRO 375 lone 0 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 = 0.51: HB2 LEU 73 + HD3 PRO 375 OK 31 95 - 33 - 4.6/2704=9, 998/4.8=8...(7) HB2 LEU 73 + HD3 PRO 75 OK 30 95 - 32 - 4.6/2704=16, 1.8/2681=5...(6) QG2 THR 56 - HD3 PRO 375 lone 6 95 - 6 - 2.1/2690=1 QG2 THR 56 - HD3 PRO 75 lone 6 95 - 6 - 2.1/2690=1 QB ALA 116 - HD3 PRO 375 lone 3 76 - 4 - 998/4.8=2 QB ALA 116 - HD3 PRO 75 lone 3 76 - 4 - 998/4.8=2 HG3 GLN 91 - HD3 PRO 375 lone 3 98 - 3 - HG3 GLN 91 - HD3 PRO 75 lone 3 98 - 3 - ?HB3 LEU 73 - HD3 PRO 375 lone 2 91 - 2 - ?HB3 LEU 73 - HD3 PRO 75 lone 2 91 - 2 - Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 5 out of 12 assignments used, quality = 0.79: QD1 LEU 84 + HD3 PRO 375 OK 43 100 - 43 - 8315=10, 3007/3.6=8...(8) QD1 LEU 84 + HD3 PRO 75 OK 42 100 - 42 - 8315=10, 3007/3.6=8...(8) ?HB3 LEU 73 + HD3 PRO 375 OK 16 95 - 16 - 2683/1.8=4, 2697/2.9=4...(4) ?HB3 LEU 73 + HD3 PRO 75 OK 15 95 - 16 - 2683/1.8=4, 2697/2.9=4...(4) QD1 LEU 65 + HD3 PRO 375 OK 10 98 - 10 - 2683/1.8=3, 2697/2.9=2 QD1 LEU 87 - HD3 PRO 375 lone 10 100 - 10 - 2683/1.8=2, 2697/2.9=2 QD1 LEU 65 - HD3 PRO 75 lone 9 98 - 10 - 2683/1.8=2, 2697/2.9=2 QD1 LEU 87 - HD3 PRO 75 lone 9 100 - 9 - 2683/1.8=2, 2697/2.9=2 QD2 LEU 45 - HD3 PRO 375 lone 6 92 - 6 - 2683/1.8=1 QD2 LEU 45 - HD3 PRO 75 lone 6 92 - 6 - 2683/1.8=1 QD2 LEU 89 - HD3 PRO 375 lone 6 99 - 6 - 2683/1.8=1, 2697/2.9=1 QD2 LEU 89 - HD3 PRO 75 lone 5 99 - 5 - 2683/1.8=1 Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 6 out of 12 assignments used, quality = 0.74: QD1 LEU 93 + HD3 PRO 375 OK 30 100 - 31 - ~3277=4, 999/4.8=3...(14) QD1 LEU 93 + HD3 PRO 75 OK 30 100 - 30 - ~3277=4, 999/4.8=3...(14) ?HB3 LEU 73 + HD3 PRO 375 OK 19 100 - 19 - 999/4.8=12, 999/2704=2 ?HB3 LEU 73 + HD3 PRO 75 OK 17 100 - 17 - 999/4.8=11, 1911/2679=1 HB3 LEU 96 + HD3 PRO 375 OK 12 95 - 12 - ~2696=2, ~3265=2...(5) HB3 LEU 96 + HD3 PRO 75 OK 11 95 - 12 - ~2696=2, ~3265=2...(4) QD1 LEU 118 - HD3 PRO 375 lone 3 100 - 3 - QD1 LEU 118 - HD3 PRO 75 lone 3 100 - 3 - QD2 LEU 118 - HD3 PRO 375 lone 3 87 - 3 - QD2 LEU 118 - HD3 PRO 75 lone 2 87 - 3 - QG1 VAL 88 - HD3 PRO 375 lone 2 68 - 3 - QG1 VAL 88 - HD3 PRO 75 lone 2 68 - 3 - Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 4 out of 18 assignments used, quality = 0.97: HG3 ARG 70 + HD2 PRO 375 OK 61 100 - 61 - 2594=12, 2678/1.8=9...(19) HG3 ARG 70 + HD2 PRO 75 OK 60 100 - 60 - 2594=11, 2678/1.8=9...(19) QG ARG 108 + HD2 PRO 375 OK 54 100 - 55 - 3632=11, 3650/4.8=8...(12) QG ARG 108 + HD2 PRO 75 OK 53 100 - 53 - 3632=10, 3650/4.8=8...(12) HB2 LEU 96 - HD2 PRO 375 OK 11 95 - 12 - 2676/3.6=2, ~2681=2...(5) HB2 LEU 96 - HD2 PRO 75 OK 11 95 - 12 - 2676/3.6=2, ~2681=2...(5) HB3 ARG 78 - HD2 PRO 375 OK 10 100 - 11 - 4.1/301=3, 2676/3.6=2 HB3 ARG 78 - HD2 PRO 75 OK 10 100 - 10 - 4.1/301=3, 2676/3.6=2 QB ALA 117 - HD2 PRO 375 lone 2 98 - 2 - QB ALA 117 - HD2 PRO 75 lone 2 98 - 2 - HB2 ARG 44 - HD2 PRO 375 lone 2 60 - 3 - HB2 ARG 44 - HD2 PRO 75 lone 2 60 - 3 - HB3 LEU 68 - HD2 PRO 375 lone 2 90 - 2 - HB3 LEU 68 - HD2 PRO 75 lone 2 90 - 2 - QB ALA 63 - HD2 PRO 375 lone 1 87 - 1 - QB ALA 63 - HD2 PRO 75 lone 1 87 - 1 - ?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 = 0.86: QD1 LEU 84 + HD2 PRO 375 OK 42 93 - 45 - 2680/1.8=9, 3006=9...(9) QD1 LEU 84 + HD2 PRO 75 OK 41 93 - 44 - 2680/1.8=9, 3006=9...(8) ?HB3 LEU 73 + HD2 PRO 375 OK 18 96 - 18 - 2680/1.8=4, 2697/2.9=4...(4) ?HB3 LEU 73 + HD2 PRO 75 OK 17 96 - 17 - 2697/2.9=4, 2680/1.8=4...(4) QD1 LEU 65 + HD2 PRO 375 OK 15 100 - 15 - 8288=2, 2680/1.8=2...(5) QD1 LEU 65 + HD2 PRO 75 OK 14 100 - 14 - 8288=2, 2680/1.8=2...(5) QD1 LEU 87 + HD2 PRO 375 OK 11 93 - 11 - 2680/1.8=2, 2697/2.9=2 QD1 LEU 87 + HD2 PRO 75 OK 10 93 - 11 - 2680/1.8=2, 2697/2.9=2 QD2 LEU 89 - HD2 PRO 375 lone 6 90 - 7 - 2680/1.8=1, 2697/2.9=1 QD2 LEU 89 - HD2 PRO 75 lone 6 90 - 7 - 2680/1.8=1, 2697/2.9=1 QD2 LEU 45 - HD2 PRO 375 lone 6 73 - 8 - 2680/1.8=1, 2697/2.9=1 QD2 LEU 45 - HD2 PRO 75 lone 6 73 - 8 - 2680/1.8=1, 2697/2.9=1 Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 9 out of 24 assignments used, quality = 0.91: HB3 ARG 74 + HD2 PRO 75 OK 51 76 - 67 - 4.8=52, 4.0/2706=11...(7) HB3 ARG 74 + HD2 PRO 375 OK 27 76 - 36 - 4.0/2706=7, 4.8/2689=5...(11) HG LEU 84 + HD2 PRO 375 OK 27 100 - 27 - 2.1/3006=7, ~8315=6...(6) HG LEU 84 + HD2 PRO 75 OK 26 100 - 26 - 2.1/3006=7, ~8315=5...(6) HG3 PRO 112 + HD2 PRO 375 OK 18 100 - 18 - 2677/1.8=2, 3781/3.8=2...(6) HG3 PRO 112 + HD2 PRO 75 OK 18 100 - 18 - 2677/1.8=2, 3781/3.8=2...(5) HB ILE 100 + HD2 PRO 375 OK 15 99 - 15 - 426=3, 2677/1.8=2...(5) HB ILE 100 + HD2 PRO 75 OK 14 99 - 14 - 426=3, 2677/1.8=2...(4) HB3 ARG 124 + HD2 PRO 375 OK 10 78 - 13 - 2693/3.6=2, 4.0/2707=2...(6) HG LEU 86 - HD2 PRO 375 poor 10 92 - 11 - ~3264=6, 3548=1...(4) HB3 ARG 124 - HD2 PRO 75 poor 10 78 - 12 - 2693/3.6=2, 4.0/2707=2...(6) HG LEU 86 - HD2 PRO 75 poor 10 92 - 11 - ~3264=6, 3548=1...(4) HG2 ARG 123 - HD2 PRO 375 lone 9 100 - 9 - 3548=2, 1.8/3549=2...(4) HG2 ARG 123 - HD2 PRO 75 lone 8 100 - 8 - 3548=1, 4.0/2691=1, 1.8/3549=1 HG LEU 87 - HD2 PRO 375 lone 7 96 - 7 - 2.1/2683=2, ~2680=1, 2677/1.8=1 HG LEU 87 - HD2 PRO 75 lone 7 96 - 7 - 2.1/2683=2, ~2680=1 HG2 ARG 103 - HD2 PRO 375 lone 5 96 - 5 - HG2 ARG 103 - HD2 PRO 75 lone 5 96 - 5 - HB2 LEU 122 - HD2 PRO 375 lone 3 65 - 4 - 3.0/2691=1 HB2 LEU 122 - HD2 PRO 75 lone 3 65 - 4 - HG2 GLN 91 - HD2 PRO 375 lone 2 89 - 2 - HB3 GLU 41 - HD2 PRO 375 lone 2 71 - 3 - HG2 GLN 91 - HD2 PRO 75 lone 2 89 - 2 - HB3 GLU 41 - HD2 PRO 75 lone 2 71 - 3 - 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=9, 2.0/2686=8...(24) QB ARG 70 - HD2 PRO 375 OK 42 89 - 48 - 2.5/2687=7, 2.5/2594=6...(19) QB ARG 70 - HD2 PRO 75 OK 42 89 - 47 - 2.5/2687=7, 2.5/2594=6...(19) HB2 PRO 109 - HD2 PRO 375 OK 30 100 - 30 - 3.0/2687=5, ~2696=5...(11) QB GLU 76 - HD2 PRO 375 OK 29 100 - 29 - 3.2/310=7, ~2705=6...(10) HB2 PRO 109 - HD2 PRO 75 OK 29 100 - 29 - 3.0/2687=5, ~2696=4...(10) QB GLU 76 - HD2 PRO 75 OK 28 100 - 29 - ~2719=6, 3.2/310=5...(10) HG LEU 93 - HD2 PRO 375 OK 18 100 - 18 - ~2681=3, 3.0/3277=2...(6) HG LEU 93 - HD2 PRO 75 OK 17 100 - 18 - ~2681=3, 3.0/3277=2...(6) QB ARG 123 - HD2 PRO 375 poor 10 78 - 12 - 4.0/2707=2, 2.5/2691=2...(4) QB ARG 123 - HD2 PRO 75 poor 9 78 - 11 - 4.0/2707=2, 2.5/2691=1 HB2 ARG 103 - HD2 PRO 375 lone 6 100 - 5 - HB2 ARG 103 - HD2 PRO 75 lone 5 100 - 5 - HB3 GLU 60 - HD2 PRO 375 lone 3 98 - 3 - 2234/4.4=1 HB3 GLU 60 - HD2 PRO 75 lone 3 98 - 3 - 2234/4.8=1 HB3 PRO 98 - HD2 PRO 375 lone 2 99 - 2 - HB3 PRO 98 - HD2 PRO 75 lone 2 99 - 2 - HB3 PRO 126 - HD2 PRO 375 lone 2 93 - 2 - HB3 PRO 126 - HD2 PRO 75 lone 1 93 - 2 - QB GLN 82 - HD2 PRO 375 lone 1 100 - 1 - QB GLN 82 - HD2 PRO 75 lone 1 100 - 1 - HB2 GLU 53 - HD2 PRO 375 lone 1 78 - 1 - HB2 GLU 53 - HD2 PRO 75 lone 1 78 - 1 - HB2 GLU 81 - HD2 PRO 375 lone 1 87 - 1 - HB2 GLU 81 - HD2 PRO 75 lone 1 87 - 1 - HB2 GLU 113 - HD2 PRO 375 lone 1 81 - 1 - HB2 GLU 113 - HD2 PRO 75 lone 1 81 - 1 - QB GLU 54 - HD2 PRO 375 lone 0 78 - 0 - QB GLU 54 - HD2 PRO 75 lone 0 78 - 0 - 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=8...(22) HG2 PRO 109 - HD2 PRO 375 OK 27 95 - 29 - 2.3/2687=6, ~2696=4...(11) HG2 PRO 109 - HD2 PRO 75 OK 27 95 - 28 - 2.3/2687=6, ~2696=4...(11) HB2 PRO 112 - HD2 PRO 375 OK 18 100 - 19 - 2.3/2684=2, 1009/1.8=2...(7) HB2 PRO 112 - HD2 PRO 75 OK 18 100 - 18 - 2.3/2684=2, 3802/3.8=2...(6) QB GLN 105 - HD2 PRO 375 lone 4 100 - 4 - QB GLN 105 - HD2 PRO 75 lone 4 100 - 4 - QB GLU 67 - HD2 PRO 375 lone 2 60 - 3 - 2482/4.8=1 QB GLU 67 - HD2 PRO 75 lone 2 60 - 3 - 2482/4.8=1 HG3 PRO 97 - HD2 PRO 375 lone 1 99 - 1 - HG3 PRO 97 - HD2 PRO 75 lone 1 99 - 1 - HG3 PRO 98 - HD2 PRO 375 lone 1 98 - 1 - HG3 PRO 98 - HD2 PRO 75 lone 1 98 - 1 - QB GLU 114 - HD2 PRO 375 lone 1 81 - 1 - QB GLU 114 - HD2 PRO 75 lone 1 81 - 1 - HB3 PRO 58 - HD2 PRO 375 lone 1 87 - 1 - HB3 PRO 58 - HD2 PRO 75 lone 1 87 - 1 - QG PRO 126 - HD2 PRO 375 lone 1 71 - 1 - QG PRO 126 - HD2 PRO 75 lone 1 71 - 1 - HB2 LEU 118 - HD2 PRO 375 lone 1 63 - 1 - HB2 LEU 118 - HD2 PRO 75 lone 1 63 - 1 - QB GLN 59 - HD2 PRO 375 lone 1 89 - 1 - HB3 PRO 38 - HD2 PRO 375 lone 1 95 - 1 - QB GLN 59 - HD2 PRO 75 lone 1 89 - 1 - HB3 PRO 38 - HD2 PRO 75 lone 1 95 - 1 - HG3 PRO 40 - HD2 PRO 375 lone 0 87 - 1 - HG3 PRO 40 - HD2 PRO 75 lone 0 87 - 1 - QB GLU 85 - HD2 PRO 75 lone 0 57 - 1 - QB GLU 85 - HD2 PRO 375 lone 0 57 - 1 - Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 4 out of 4 assignments used, quality = 0.90: HA ARG 70 + HD2 PRO 375 OK 50 100 - 50 - 2688/1.8=12, 2610/4.8=10...(18) HA ARG 70 + HD2 PRO 75 OK 49 100 - 49 - 2688/1.8=12, 2610/4.8=10...(17) HD3 PRO 109 + HD2 PRO 375 OK 38 83 - 47 - 2688/1.8=8, 3.8/2691=7...(16) HD3 PRO 109 + HD2 PRO 75 OK 38 83 - 46 - 2688/1.8=7, 3.8/2691=6...(16) Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 4 out of 4 assignments used, quality = 0.86: HA ARG 70 + HD3 PRO 375 OK 47 99 - 48 - 2687/1.8=11, 2610/4.8=10...(15) HA ARG 70 + HD3 PRO 75 OK 46 99 - 47 - 2687/1.8=10, 2610/4.8=10...(14) HD3 PRO 109 + HD3 PRO 375 OK 31 71 - 44 - 2687/1.8=8, 3.8/2690=6...(16) HD3 PRO 109 + HD3 PRO 75 OK 30 71 - 42 - 2687/1.8=8, 3.8/2690=6...(16) 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 61 100 - 61 - 2675=10, 2686/2.9=6...(22) HB3 SER 111 - HD3 PRO 375 lone 9 99 - 9 - 1.8/2690=2, ~2691=1, 3733/3.8=1 HA PRO 112 - HD3 PRO 375 poor 9 78 - 11 - 2.3/1009=2, 3.8/2677=1...(4) HB3 SER 111 - HD3 PRO 75 lone 8 99 - 9 - 1.8/2690=2, ~2691=1, 3733/3.8=1 HA PRO 112 - HD3 PRO 75 poor 8 78 - 11 - 2.3/1009=1, 3.8/2677=1...(4) HA ILE 100 - HD3 PRO 375 lone 8 98 - 8 - HA ILE 100 - HD3 PRO 75 lone 8 98 - 8 - HA GLN 71 - HD3 PRO 375 lone 5 76 - 6 - 2.9/273=2, ~219=1 HA GLN 71 - HD3 PRO 75 lone 4 76 - 6 - 2.9/273=1, ~219=1 HA PHE 92 - HD3 PRO 375 lone 3 98 - 3 - HA PHE 92 - HD3 PRO 75 lone 3 98 - 3 - HA GLN 105 - HD3 PRO 375 lone 2 63 - 3 - HA GLN 105 - HD3 PRO 75 lone 2 63 - 3 - HB3 SER 79 - HD3 PRO 375 lone 2 100 - 2 - HB3 SER 79 - HD3 PRO 75 lone 1 100 - 1 - HA ARG 46 - HD3 PRO 375 lone 1 81 - 2 - HA ARG 46 - HD3 PRO 75 lone 1 81 - 2 - QA GLY 121 - HD3 PRO 375 lone 1 71 - 2 - QA GLY 121 - HD3 PRO 75 lone 1 71 - 2 - Peak 2690 from c13no.peaks (4.31, 3.18, 51.25 ppm; 3.86 A): 3 out of 18 assignments used, quality = 0.67: HA ARG 108 + HD3 PRO 375 OK 40 98 - 41 - 2691/1.8=9, 312/4.8=6...(11) HA ARG 108 + HD3 PRO 75 OK 39 98 - 39 - 2691/1.8=9, 312/4.8=6...(10) HA GLN 107 + HD3 PRO 75 OK 10 81 - 13 - 3.6/2703=3, 3620=2...(4) HA GLN 107 - HD3 PRO 375 poor 10 81 - 12 - 3.6/2703=3, 2691/1.8=2...(4) HB2 SER 111 - HD3 PRO 375 lone 9 100 - 9 - 2691/1.8=3, 1.8/2689=2...(4) HB2 SER 111 - HD3 PRO 75 lone 9 100 - 9 - 2691/1.8=2, 1.8/2689=2...(4) HA ARG 123 - HD3 PRO 375 lone 8 83 - 10 - 2691/1.8=2, 3.6/2703=2 HA ARG 123 - HD3 PRO 75 lone 8 83 - 9 - 2691/1.8=2, 3.6/2703=2 HA ALA 61 - HD3 PRO 375 lone 6 97 - 6 - 2691/1.8=1 HA ALA 61 - HD3 PRO 75 lone 6 97 - 6 - 2691/1.8=1 HA LEU 122 - HD3 PRO 375 lone 5 100 - 5 - 2691/1.8=1 HB THR 56 - HD3 PRO 375 lone 5 90 - 6 - 2.1/2679=2, 2691/1.8=1 HB THR 56 - HD3 PRO 75 lone 5 90 - 5 - 2.1/2679=2 HA LEU 122 - HD3 PRO 75 lone 5 100 - 5 - 2691/1.8=1 HA3 GLY 110 - HD3 PRO 375 lone 1 68 - 2 - HA3 GLY 110 - HD3 PRO 75 lone 1 68 - 2 - HA ALA 55 - HD3 PRO 375 lone 1 65 - 2 - HA ALA 55 - HD3 PRO 75 lone 1 65 - 2 - Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.74 A): 4 out of 18 assignments used, quality = 0.71: HA ARG 108 + HD2 PRO 375 OK 39 98 - 40 - 2690/1.8=8, 312/4.8=6...(11) HA ARG 108 + HD2 PRO 75 OK 38 98 - 39 - 2690/1.8=8, 312/4.8=6...(10) HB2 SER 111 + HD2 PRO 375 OK 11 100 - 11 - 2690/1.8=2, 3727=2, 3734/3.8=1 HB2 SER 111 + HD2 PRO 75 OK 11 100 - 11 - 3727=2, 2690/1.8=2, 3734/3.8=1 HA ARG 123 - HD2 PRO 375 poor 9 83 - 11 - 3.6/2707=2, 2690/1.8=2 HA GLN 107 - HD2 PRO 75 poor 9 81 - 11 - 3.6/500=5, 2690/1.8=2 HA GLN 107 - HD2 PRO 375 poor 9 81 - 11 - 3.6/500=5, 2690/1.8=2 HA ARG 123 - HD2 PRO 75 poor 9 83 - 10 - 3.6/2707=2, 2690/1.8=2 HA LEU 122 - HD2 PRO 375 lone 6 100 - 6 - 2690/1.8=1 HA LEU 122 - HD2 PRO 75 lone 5 100 - 5 - 2690/1.8=1 HA ALA 61 - HD2 PRO 375 lone 5 97 - 5 - 2690/1.8=1 HA ALA 61 - HD2 PRO 75 lone 5 97 - 5 - 2690/1.8=1 HB THR 56 - HD2 PRO 375 lone 5 90 - 5 - ~2679=1, 2690/1.8=1 HB THR 56 - HD2 PRO 75 lone 4 90 - 5 - ~2679=1, 2690/1.8=1 HA3 GLY 110 - HD2 PRO 375 lone 2 68 - 2 - HA3 GLY 110 - HD2 PRO 75 lone 1 68 - 2 - HA ALA 55 - HD2 PRO 375 lone 1 65 - 2 - HA ALA 55 - HD2 PRO 75 lone 1 65 - 1 - Peak 2692 from c13no.peaks (1.87, 4.35, 64.12 ppm; 3.45 A): 0 out of 14 assignments used, low quality = 0.40: HB3 PRO 109 - HA PRO 375 OK 22 89 - 26 - 2696/2.2=9, 1014/3.6=4...(8) HB3 PRO 109 - HA PRO 75 OK 22 89 - 25 - 2696/2.2=9, 1014/3.5=4...(8) HG LEU 96 - HA PRO 375 lone 10 100 - 10 - 2696/2.2=3, 3.0/2676=2...(4) HG LEU 96 - HA PRO 75 lone 10 100 - 10 - 2696/2.2=3, 3.0/2676=2...(4) HB2 ARG 124 - HA PRO 375 poor 9 63 - 14 - 1.8/2693=3, 2696/2.2=3...(5) HB2 ARG 124 - HA PRO 75 poor 8 63 - 13 - 1.8/2693=3, 2696/2.2=3...(5) QB ALA 61 - HA PRO 375 lone 4 73 - 5 - 1014/3.6=2, 2696/2.2=1 QB ALA 61 - HA PRO 75 lone 4 73 - 5 - 1014/3.5=2, 2696/2.2=1 HB2 LYS 80 - HA PRO 375 lone 3 100 - 3 - 2696/2.2=1 HB2 LYS 80 - HA PRO 75 lone 3 100 - 3 - 2696/2.2=1 QB ARG 66 - HA PRO 375 lone 2 99 - 2 - QB ARG 66 - HA PRO 75 lone 2 99 - 2 - HB2 LEU 122 - HA PRO 375 lone 1 81 - 2 - HB2 LEU 122 - HA PRO 75 lone 1 81 - 1 - Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 6 out of 24 assignments used, quality = 0.66: HB3 ARG 74 + HA PRO 375 OK 19 99 - 20 - 4.8/1006=4, 4.8/1005=4...(7) HG LEU 84 + HA PRO 375 OK 18 95 - 19 - 2.1/3007=9, ~2697=4...(6) HG LEU 84 + HA PRO 75 OK 18 95 - 19 - 2.1/3007=9, ~2697=4...(6) HB3 ARG 124 + HA PRO 375 OK 15 99 - 15 - 1.8/2692=3, 1242=3...(6) HB3 ARG 124 + HA PRO 75 OK 15 99 - 15 - 1.8/2692=3, 1242=3...(4) HB3 ARG 74 + HA PRO 75 OK 13 99 - 13 - 2677/3.6=3, 1012/3.5=3...(4) HG LEU 86 - HA PRO 375 lone 8 100 - 8 - ~3264=3, 2.1/2694=2 HG LEU 86 - HA PRO 75 lone 8 100 - 8 - ~3264=3, 2.1/2694=2 HG3 PRO 112 - HA PRO 375 lone 7 90 - 8 - 3781/4.8=1, 2.3/245=1...(4) HG3 PRO 112 - HA PRO 75 lone 7 90 - 8 - 3781/4.8=1, 2.3/245=1...(4) HB ILE 100 - HA PRO 375 lone 7 98 - 7 - 426/3.6=1, 2.1/2694=1 HB ILE 100 - HA PRO 75 lone 6 98 - 7 - 426/3.6=1, 2.1/2694=1 QB ARG 48 - HA PRO 375 lone 6 76 - 7 - 3.2/2716=5, 4.0/2714=2 QB ARG 48 - HA PRO 75 lone 5 76 - 7 - 3.2/2716=4, 4.0/2714=2 HG LEU 87 - HA PRO 375 lone 5 100 - 5 - 2.1/2695=1 HG LEU 87 - HA PRO 75 lone 5 100 - 5 - 2.1/2695=1 HG2 ARG 123 - HA PRO 375 lone 4 90 - 4 - HG2 ARG 123 - HA PRO 75 lone 3 90 - 4 - 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 1 65 - 2 - HG2 ARG 103 - HA PRO 75 lone 1 65 - 2 - HB3 GLU 53 - HA PRO 375 lone 1 92 - 1 - HB3 GLU 53 - HA PRO 75 lone 1 92 - 1 - Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 4 out of 20 assignments used, quality = 0.56: QG2 VAL 77 + HA PRO 375 OK 21 95 - 22 - 1741/3.6=12, 4.3/2714=4...(5) QG2 VAL 77 + HA PRO 75 OK 20 95 - 21 - 1741/3.5=11, 4.3/2714=4...(4) QG1 VAL 77 + HA PRO 375 OK 17 100 - 17 - 2770/3.6=9, 4.3/2714=4...(5) QG1 VAL 77 + HA PRO 75 OK 16 100 - 16 - 2770/3.5=9, 4.3/2714=4 QD2 LEU 86 - HA PRO 375 lone 9 98 - 10 - ~3264=4, 2.1/2693=2 QD2 LEU 86 - HA PRO 75 lone 9 98 - 10 - ~3264=4, 2.1/2693=2 HB3 LEU 96 - HA PRO 375 poor 9 81 - 11 - 3.0/2692=3, 1.8/2676=3, ~2696=2 HB3 LEU 96 - HA PRO 75 poor 9 81 - 11 - 3.0/2692=3, 1.8/2676=3, ~2696=2 QG2 ILE 100 - HA PRO 375 lone 6 100 - 6 - 2.1/2693=2, 1617/3.6=1 QG2 ILE 100 - HA PRO 75 lone 6 100 - 6 - 2.1/2693=1, 1617/3.6=1 QD1 ILE 100 - HA PRO 375 lone 5 85 - 6 - 3.2/2693=1, 2732/3.6=1 QD1 ILE 100 - HA PRO 75 lone 5 85 - 6 - 3.2/2693=1, 2732/3.6=1 QG1 VAL 88 - HA PRO 375 lone 3 99 - 3 - QG1 VAL 88 - HA PRO 75 lone 3 99 - 3 - ?HB3 LEU 73 - HA PRO 375 lone 2 100 - 2 - 2681/3.6=1 QD2 LEU 118 - HA PRO 375 lone 2 90 - 3 - QD2 LEU 118 - HA PRO 75 lone 2 90 - 3 - ?HB3 LEU 73 - HA PRO 75 lone 2 100 - 2 - QQG VAL 104 - HA PRO 75 lone 2 65 - 2 - QQG VAL 104 - HA PRO 375 lone 2 65 - 2 - Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 8 out of 12 assignments used, quality = 0.87: QD1 LEU 84 + HA PRO 375 OK 46 98 - 47 - 3007=16, 2697/2.2=9...(7) QD1 LEU 84 + HA PRO 75 OK 45 98 - 47 - 3007=16, 2697/2.2=9...(7) ?HB3 LEU 73 + HA PRO 375 OK 17 96 - 18 - 2697/2.2=5, 2683/3.6=4...(4) ?HB3 LEU 73 + HA PRO 75 OK 16 96 - 17 - 2697/2.2=4, 2683/3.6=4...(4) QD1 LEU 87 + HA PRO 375 OK 12 98 - 12 - 2697/2.2=2, 2680/3.6=2...(5) QD1 LEU 65 + HA PRO 375 OK 11 100 - 11 - 2697/2.2=2, 2683/3.6=2...(4) QD1 LEU 87 + HA PRO 75 OK 11 98 - 11 - 2697/2.2=2, 2680/3.6=2...(5) QD1 LEU 65 + HA PRO 75 OK 11 100 - 11 - 2697/2.2=2, 2683/3.6=2...(4) QD2 LEU 89 - HA PRO 375 lone 7 97 - 7 - 2697/2.2=1, 1008/3.6=1...(4) QD2 LEU 89 - HA PRO 75 lone 7 97 - 7 - 2697/2.2=1, 1008/3.5=1 QD2 LEU 45 - HA PRO 375 lone 6 85 - 7 - 2697/2.2=1, 2680/3.6=1 QD2 LEU 45 - HA PRO 75 lone 6 85 - 6 - 2697/2.2=1, 2680/3.6=1 Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 0 out of 14 assignments used, low quality = 0.38: HB3 PRO 109 - QB PRO 375 OK 22 89 - 25 - 2692/2.2=6, 1.8/249=3...(10) HB3 PRO 109 - QB PRO 75 OK 21 89 - 24 - 2692/2.2=6, 1.8/249=3...(10) HG LEU 96 - QB PRO 375 lone 8 100 - 8 - 2692/2.2=3, 1014/3.8=1 HG LEU 96 - QB PRO 75 lone 8 100 - 8 - 2692/2.2=2, 1014/3.9=1 HB2 ARG 124 - QB PRO 375 poor 6 63 - 10 - 2692/2.2=2, ~2693=1...(4) HB2 ARG 124 - QB PRO 75 lone 6 63 - 10 - 2692/2.2=2, ~2693=1...(4) QB ALA 61 - QB PRO 375 lone 3 73 - 5 - 1014/3.8=1 QB ALA 61 - QB PRO 75 lone 3 73 - 4 - 1014/3.9=1 HB2 LYS 80 - QB PRO 375 lone 3 100 - 3 - HB2 LYS 80 - QB PRO 75 lone 3 100 - 3 - QB ARG 66 - QB PRO 375 lone 1 99 - 1 - QB ARG 66 - QB PRO 75 lone 1 99 - 1 - HB2 LEU 122 - QB PRO 375 lone 1 81 - 2 - HB2 LEU 122 - QB PRO 75 lone 1 81 - 1 - Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 4 out of 12 assignments used, quality = 0.67: QD1 LEU 84 + QB PRO 375 OK 33 98 - 34 - 3007/2.2=12, 8315/2.9=8...(8) QD1 LEU 84 + QB PRO 75 OK 33 98 - 34 - 3007/2.2=11, 8315/2.9=8...(8) ?HB3 LEU 73 + QB PRO 375 OK 14 96 - 15 - 2683/2.9=4, 2680/2.9=4...(4) ?HB3 LEU 73 + QB PRO 75 OK 14 96 - 14 - 2683/2.9=4, 2680/2.9=4...(4) QD1 LEU 65 - QB PRO 375 lone 9 100 - 9 - 2683/2.9=2, 2680/2.9=2...(4) QD1 LEU 87 - QB PRO 375 lone 9 98 - 9 - 2695/2.2=2, 2680/2.9=2...(4) QD1 LEU 65 - QB PRO 75 lone 8 100 - 8 - 2683/2.9=2, 2695/2.2=2...(4) QD1 LEU 87 - QB PRO 75 lone 8 98 - 8 - 2695/2.2=2, 2680/2.9=2...(4) QD2 LEU 89 - QB PRO 375 lone 5 97 - 5 - 2695/2.2=1, 1008/3.8=1 QD2 LEU 89 - QB PRO 75 lone 5 97 - 5 - 2695/2.2=1 QD2 LEU 45 - QB PRO 375 lone 5 85 - 6 - 2680/2.9=1 QD2 LEU 45 - QB PRO 75 lone 5 85 - 5 - 2680/2.9=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 72 100 - 72 - 247/2.0=12, 1006/2.2=11...(20) HA ARG 124 - QG PRO 375 OK 19 89 - 21 - 247/2.0=3, 1005/2.2=3...(9) HA ARG 124 - QG PRO 75 OK 18 89 - 20 - 247/2.0=3, 1005/2.2=2...(9) HA PRO 75 - HG LEU 393 OK 12 97 - 13 - 3.6/2702=2, 3.6/2699=2...(6) HA PRO 75 - HG LEU 93 OK 12 97 - 13 - 3.6/2702=2, 3.6/2699=2...(6) HA GLN 107 - QG PRO 375 poor 9 78 - 12 - 1006/2.2=2, 1005/2.2=2...(4) HA GLN 107 - QG PRO 75 poor 9 78 - 11 - 1006/2.2=2, 1005/2.2=2...(4) HA ARG 123 - QG PRO 375 poor 8 76 - 11 - 1006/2.2=2, 1005/2.2=1...(4) HA ARG 123 - QG PRO 75 lone 8 76 - 10 - 1006/2.2=1, 1005/2.2=1...(4) HA ARG 123 - HG LEU 393 lone 1 71 - 2 - HA ARG 123 - HG LEU 93 lone 1 71 - 2 - HA GLN 107 - HG LEU 393 lone 1 73 - 2 - HA GLN 107 - HG LEU 93 lone 1 73 - 2 - HA ARG 124 - HG LEU 393 lone 1 83 - 1 - HA ARG 124 - HG LEU 93 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 72 100 - 72 - 2689/2.2=10, 2686/2.0=9...(24) HA PHE 92 - HG LEU 393 OK 22 94 - 23 - 3.6/3285=8, 3.7/3284=4...(6) HD2 PRO 75 - HG LEU 393 OK 20 97 - 20 - ~2681=4, 3277/3.0=2...(8) HD2 PRO 75 - HG LEU 93 OK 19 97 - 20 - ~2681=4, 3277/3.0=2...(7) HA PHE 92 - HG LEU 93 OK 17 94 - 18 - 3.6/3285=9, 3.7/3284=4...(4) HA GLN 105 - HG LEU 393 OK 11 58 - 20 - ~3301=4, ~3295=4...(7) HA GLN 105 - HG LEU 93 OK 11 58 - 19 - ~3301=5, ~3295=4...(7) HA ILE 100 - QG PRO 375 lone 10 98 - 10 - 2689/2.2=1, ~426=1 HA ILE 100 - QG PRO 75 lone 9 98 - 9 - 2689/2.2=1, ~426=1 HB3 SER 111 - QG PRO 375 lone 8 99 - 8 - ~2691=2, 2689/2.2=1...(4) HB3 SER 111 - QG PRO 75 lone 8 99 - 8 - ~2691=2, 2689/2.2=1...(4) HA PRO 112 - QG PRO 375 lone 7 78 - 9 - 2689/2.2=1, ~2686=1, ~1009=1 HA PRO 112 - QG PRO 75 lone 7 78 - 9 - 2689/2.2=1, ~2686=1, ~1009=1 HA ARG 46 - HG LEU 393 lone 7 75 - 9 - ~668=2, ~669=1 HA ARG 46 - HG LEU 93 lone 6 75 - 8 - ~668=2, ~669=1 HA GLN 71 - QG PRO 375 lone 6 76 - 8 - ~273=2, 2.9/276=2, ~219=2 HA GLN 71 - QG PRO 75 lone 6 76 - 8 - ~273=2, 2.9/276=2, ~219=2 HA PHE 92 - QG PRO 375 lone 5 98 - 5 - 3.6/764=1 HA PHE 92 - QG PRO 75 lone 5 98 - 5 - 3.6/764=1 HA PRO 112 - HG LEU 393 lone 4 73 - 5 - HA PRO 112 - HG LEU 93 lone 3 73 - 4 - HA GLN 105 - QG PRO 375 lone 3 63 - 4 - HA GLN 105 - QG PRO 75 lone 3 63 - 4 - HB3 SER 79 - QG PRO 375 lone 2 100 - 2 - HB3 SER 79 - QG PRO 75 lone 2 100 - 2 - QA GLY 121 - HG LEU 393 lone 2 66 - 3 - QA GLY 121 - HG LEU 93 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 - HA ARG 46 - QG PRO 375 lone 1 81 - 2 - HA ARG 46 - QG PRO 75 lone 1 81 - 2 - HA GLN 71 - HG LEU 393 lone 1 71 - 2 - HA ILE 100 - HG LEU 393 lone 1 94 - 1 - HA ILE 100 - HG LEU 93 lone 1 94 - 1 - HA GLN 71 - HG LEU 93 lone 1 71 - 2 - QA GLY 121 - QG PRO 375 lone 1 71 - 1 - QA GLY 121 - QG PRO 75 lone 1 71 - 1 - 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): 2 out of 8 assignments used, quality = 0.99: HD3 PRO 75 + QB PRO 75 OK 97 97 - 100 - 2.9=100 HD3 PRO 75 + QB PRO 375 OK 81 97 - 84 - 2705/3.8=13, 1009=12...(23) HD3 ARG 70 - QB PRO 375 OK 33 71 - 47 - ~2592=6, ~2594=5...(17) HD3 ARG 70 - QB PRO 75 OK 33 71 - 47 - ~2592=6, ~2594=5...(17) QD ARG 74 - QB PRO 75 OK 30 99 - 30 - ~2656=5, 2675/2.9=5...(10) QD ARG 74 - QB PRO 375 OK 24 99 - 24 - 2675/2.9=4, 311/3.8=4...(10) HD2 ARG 44 - QB PRO 375 lone 9 99 - 9 - 1819/2.0=3 HD2 ARG 44 - QB PRO 75 lone 9 99 - 9 - 1819/2.0=3 Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 2 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 76 99 - 77 - 2689/2.2=11, 1009/2.0=9...(25) HD3 ARG 70 - QG PRO 375 OK 39 83 - 48 - ~2592=6, 2590/2.2=5...(18) HD3 ARG 70 - QG PRO 75 OK 39 83 - 47 - ~2592=6, 2590/2.2=5...(18) QD ARG 74 - QG PRO 75 OK 28 97 - 29 - ~2656=5, 2675/2.2=5...(10) HD3 PRO 75 - HG LEU 393 OK 23 96 - 24 - 2681/2.1=6, ~3277=3...(13) HD3 PRO 75 - HG LEU 93 OK 23 96 - 24 - 2681/2.1=6, ~3277=3...(13) QD ARG 74 - QG PRO 375 OK 22 97 - 23 - 2675/2.2=4, ~2656=3...(11) HD3 ARG 70 - HG LEU 393 OK 11 77 - 14 - ~3270=2, ~3266=2...(7) HD3 ARG 70 - HG LEU 93 OK 11 77 - 14 - ~3270=2, ~3266=2...(7) HD2 ARG 44 - QG PRO 375 lone 9 100 - 9 - 1819=3, 2675/2.2=1 HD2 ARG 44 - QG PRO 75 lone 9 100 - 8 - 1819=3 QD ARG 74 - HG LEU 393 lone 3 92 - 3 - QD ARG 74 - HG LEU 93 lone 3 92 - 3 - HD2 ARG 44 - HG LEU 393 lone 1 97 - 1 - HD2 ARG 44 - HG LEU 93 lone 1 97 - 1 - Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.05 A): 6 out of 10 assignments used, quality = 0.93: H ARG 108 + HD3 PRO 375 OK 43 76 - 57 - 2.9/2690=10, 1250/4.4=10...(13) H ARG 108 + HD3 PRO 75 OK 42 76 - 56 - 2.9/2690=10, 2707/1.8=9...(13) H LEU 73 + HD3 PRO 375 OK 42 100 - 42 - 289/4.8=14, 4.0/2679=11...(6) H LEU 73 + HD3 PRO 75 OK 37 100 - 37 - 4.6/2704=17, 4.0/2679=10...(5) H ARG 124 + HD3 PRO 375 OK 26 99 - 26 - 2707/1.8=5, 1337/4.5=4...(11) H ARG 124 + HD3 PRO 75 OK 24 99 - 24 - 2707/1.8=5, 1337/4.8=4...(11) H VAL 104 - HD3 PRO 375 lone 3 63 - 4 - H VAL 104 - HD3 PRO 75 lone 3 63 - 4 - H GLY 121 - HD3 PRO 375 lone 2 63 - 3 - H GLY 121 - HD3 PRO 75 lone 2 63 - 3 - Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 2 out of 4 assignments used, quality = 0.89: H ARG 74 + HD3 PRO 75 OK 80 100 - 80 - 4.8=62, 2706/1.8=20...(13) H ARG 74 + HD3 PRO 375 OK 46 100 - 47 - 2706/1.8=12, 4.6/2679=6...(15) H ARG 48 - HD3 PRO 375 lone 8 87 - 9 - 2706/1.8=3, 2716/3.6=2 H ARG 48 - HD3 PRO 75 lone 8 87 - 9 - 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 = 0.87: H GLU 76 + HD3 PRO 375 OK 69 97 - 72 - 310/1.8=15, 2719/2.2=14...(15) H GLU 76 + HD3 PRO 75 OK 58 97 - 60 - 2719/2.2=25, 292/4.8=13...(11) Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 4 out of 4 assignments used, quality = 0.92: H ARG 74 + HD2 PRO 75 OK 80 100 - 80 - 4.8=62, 2704/1.8=21...(14) H ARG 74 + HD2 PRO 375 OK 49 100 - 49 - 2704/1.8=12, 313=10...(16) H ARG 48 + HD2 PRO 375 OK 13 87 - 15 - 4.6/757=3, 2704/1.8=2 H ARG 48 + HD2 PRO 75 OK 13 87 - 14 - 4.6/757=3, 2704/1.8=2 Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 6 out of 10 assignments used, quality = 0.92: H ARG 108 + HD2 PRO 375 OK 46 76 - 61 - 2.9/2691=10, 1250/4.4=9...(16) H ARG 108 + HD2 PRO 75 OK 45 76 - 60 - 2.9/2691=9, 500=9...(16) H LEU 73 + HD2 PRO 375 OK 34 100 - 34 - 289/4.8=13, 4.6/2706=9...(5) H LEU 73 + HD2 PRO 75 OK 30 100 - 30 - 4.6/2706=14, 2703/1.8=6...(5) H ARG 124 + HD2 PRO 375 OK 24 99 - 24 - 2703/1.8=4, 1337/4.5=4...(11) H ARG 124 + HD2 PRO 75 OK 23 99 - 23 - 2703/1.8=4, 1337/4.8=3...(11) H VAL 104 - HD2 PRO 375 lone 4 63 - 7 - H VAL 104 - HD2 PRO 75 lone 4 63 - 6 - H GLY 121 - HD2 PRO 375 lone 3 63 - 4 - H GLY 121 - HD2 PRO 75 lone 3 63 - 4 - Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 6 out of 8 assignments used, quality = 0.64: H ARG 78 + HA PRO 375 OK 19 83 - 23 - 296/3.6=12, 4.3/2694=3...(6) H ARG 78 + HA PRO 75 OK 18 83 - 22 - 296/3.5=11, 4.3/2694=3...(5) H LEU 84 + HA PRO 375 OK 15 100 - 15 - 4.5/3007=7, 5.2/2693=2...(5) H LEU 84 + HA PRO 75 OK 15 100 - 15 - 4.5/3007=7, 5.2/2693=2...(5) H CYS 49 + HA PRO 375 OK 12 85 - 14 - 4.6/2716=5, 757/3.6=4 H CYS 49 + HA PRO 75 OK 12 85 - 14 - 4.6/2716=5, 757/3.6=4 H GLY 106 - HA PRO 375 lone 6 83 - 8 - 2670/4.8=4 H GLY 106 - HA PRO 75 lone 6 83 - 8 - 2670/4.8=4 Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.12 A): 0 out of 6 assignments used, low quality = 0.00: H VAL 119 - HA PRO 375 lone 7 100 - 7 - 4.6/2716=6 H VAL 119 - HA PRO 75 lone 7 100 - 7 - 4.6/2716=6 H GLN 91 - HA PRO 375 lone 2 92 - 3 - H GLN 91 - HA PRO 75 lone 2 92 - 3 - 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 = 0.00: H ARG 48 - HA PRO 375 lone 9 96 - 9 - 4.6/2714=3, 3.2/2693=1 H ARG 48 - HA PRO 75 lone 8 96 - 9 - 4.6/2714=3, 3.2/2693=1 H ASP 120 - HA PRO 375 lone 7 98 - 8 - 4.6/2715=7 H ASP 120 - HA PRO 75 lone 7 98 - 8 - 4.6/2715=7 H ALA 55 - HA PRO 375 lone 1 85 - 1 - H ALA 55 - HA PRO 75 lone 1 85 - 1 - Peak 2717 from c13no.peaks (9.82, 4.35, 64.12 ppm; 4.55 A): 2 out of 2 assignments used, quality = 0.98: H GLU 76 + HA PRO 75 OK 97 97 - 100 - 3.5=100 H GLU 76 + HA PRO 375 OK 50 97 - 51 - 2705/3.6=13, 310/3.6=9...(10) Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 3.72 A): 6 out of 20 assignments used, quality = 0.94: H LEU 93 + HG LEU 93 OK 69 97 - 71 - 5.2=37, 3282/3.0=11...(13) H LEU 93 + HG LEU 393 OK 64 97 - 66 - 3282/3.0=9, 767/2.1=8...(22) H LEU 62 + HG LEU 393 OK 16 85 - 19 - 3294/2.1=3, 3300/2.1=3...(6) H LEU 62 + HG LEU 93 OK 15 85 - 18 - 3294/2.1=3, 3300/2.1=3...(5) H LEU 45 + HG LEU 393 OK 12 66 - 19 - 684/3.0=2, 3294/2.1=2...(8) H LEU 45 + HG LEU 93 OK 12 66 - 18 - 684/3.0=2, 3294/2.1=2...(8) H LEU 93 - QG PRO 375 poor 10 100 - 10 - 764=2, 3.0/389=1...(4) H LEU 93 - QG PRO 75 lone 10 100 - 10 - 764=2, 3.0/389=1...(4) H GLN 64 - HG LEU 393 lone 7 95 - 7 - 3300/2.1=1, 3294/2.1=1 H GLN 64 - HG LEU 93 lone 7 95 - 7 - 3300/2.1=1, 3294/2.1=1 H LEU 62 - QG PRO 375 lone 2 90 - 3 - HE1 HIS 51 - HG LEU 393 lone 2 73 - 3 - H LEU 62 - QG PRO 75 lone 2 90 - 3 - HE1 HIS 51 - HG LEU 93 lone 2 73 - 3 - H LEU 45 - QG PRO 375 lone 1 71 - 1 - H LEU 45 - QG PRO 75 lone 1 71 - 1 - H GLN 64 - QG PRO 375 lone 1 99 - 1 - H GLN 64 - QG PRO 75 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 56 100 - 56 - 2705/2.2=16, 310/2.2=13...(12) H GLU 76 - HG LEU 393 lone 8 97 - 8 - 3.5/2698=1 H GLU 76 - HG LEU 93 lone 8 97 - 8 - 3.5/2698=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 76 95 - 80 - 3.2=70, 3.2/2734=7...(12) QD1 ILE 100 + HG13 ILE 400 OK 62 99 - 63 - 2723=16, 2.1/3466=11...(21) QG2 ILE 100 + HG13 ILE 400 OK 59 95 - 63 - 3.0/2723=7, 3.2/3466=7...(30) QG1 VAL 88 - HG13 ILE 100 OK 17 83 - 21 - ~1610=3, 8198/1.8=3...(9) QG1 VAL 88 - HG13 ILE 400 OK 17 83 - 21 - ~1610=3, 8198/1.8=3...(9) QQG VAL 104 - HG13 ILE 100 poor 9 92 - 10 - 2.3/3480=1, ~1676=1 QQG VAL 104 - HG13 ILE 400 poor 9 92 - 10 - 2.3/3480=1, ~1676=1 QD1 LEU 122 - HG13 ILE 100 poor 9 87 - 10 - 4013/1.8=2, 3.1/3473=1 QD1 LEU 122 - HG13 ILE 400 poor 9 87 - 10 - 4013/1.8=2, 3.1/3473=1 QD2 LEU 122 - HG13 ILE 400 lone 7 85 - 9 - 4010/1.8=1, 3.1/3473=1 QD2 LEU 122 - HG13 ILE 100 lone 7 85 - 9 - 4010/1.8=1, 3.1/3473=1 QD2 LEU 86 - HG13 ILE 100 lone 4 100 - 4 - QD2 LEU 86 - HG13 ILE 400 lone 4 100 - 4 - QG2 VAL 77 - HG13 ILE 100 lone 3 100 - 3 - QG2 VAL 77 - HG13 ILE 400 lone 3 100 - 3 - QG1 VAL 77 - HG13 ILE 100 lone 3 90 - 3 - QG1 VAL 77 - HG13 ILE 400 lone 3 90 - 3 - ?HB3 LEU 73 - HG13 ILE 100 lone 1 100 - 1 - ?HB3 LEU 73 - HG13 ILE 400 lone 1 100 - 1 - QD2 LEU 118 - HG13 ILE 100 lone 0 63 - 1 - QD2 LEU 118 - HG13 ILE 400 lone 0 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 60 100 - 60 - 1.8/2723=11, 3466/2.1=11...(23) HB3 LEU 122 - QD1 ILE 400 OK 15 99 - 15 - 3473/2.1=2, 3.0/3484=1...(5) HB3 LEU 122 - QD1 ILE 100 OK 15 99 - 15 - 3473/2.1=1, 3.0/3484=1...(5) QG ARG 66 - QD1 ILE 100 OK 11 90 - 12 - 3473/2.1=1 QG ARG 66 - QD1 ILE 400 OK 10 90 - 12 - 3473/2.1=1 QG ARG 74 - QD1 ILE 400 lone 7 97 - 8 - QG ARG 74 - QD1 ILE 100 lone 7 97 - 7 - QB ALA 63 - QD1 ILE 100 lone 0 68 - 1 - QB ALA 63 - QD1 ILE 400 lone 0 68 - 1 - ?HB3 LEU 73 - QD1 ILE 100 lone 0 52 - 0 - ?HB3 LEU 73 - QD1 ILE 400 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 60 99 - 60 - 3466/2.1=10, 1.8/2722=9...(22) HG3 LYS 80 - QD1 ILE 400 lone 9 100 - 9 - 2890/5.0=2, 3466/2.1=1 HG3 LYS 80 - QD1 ILE 100 lone 8 100 - 8 - 2890/5.0=2, 3466/2.1=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 = 0.21: QD1 LEU 65 - QD1 ILE 400 OK 11 98 - 12 - 2.1/8293=3, 8283/2.1=2 QD1 LEU 65 - QD1 ILE 100 OK 11 98 - 12 - 2.1/8293=3, 8283/2.1=2 HG LEU 73 - QD1 ILE 100 lone 3 60 - 5 - HG LEU 73 - QD1 ILE 400 lone 3 60 - 5 - QD1 LEU 84 - QD1 ILE 100 lone 3 76 - 3 - QD1 LEU 84 - QD1 ILE 400 lone 3 76 - 3 - QD1 LEU 87 - QD1 ILE 100 lone 2 76 - 3 - QD1 LEU 87 - QD1 ILE 400 lone 2 76 - 3 - ?HB3 LEU 73 - QD1 ILE 100 lone 1 96 - 1 - ?HB3 LEU 73 - QD1 ILE 400 lone 1 96 - 1 - QD2 LEU 89 - QD1 ILE 100 lone 1 71 - 1 - QD2 LEU 89 - QD1 ILE 400 lone 1 71 - 1 - Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 10 out of 24 assignments used, quality = 0.93: HB2 GLN 101 + QD1 ILE 400 OK 36 99 - 37 - 4.0/3489=4, 3.0/3501=3...(16) HB2 GLN 101 + QD1 ILE 100 OK 36 99 - 36 - 4.0/3489=3, 3.0/3501=3...(17) HG3 GLN 101 + QD1 ILE 400 OK 31 96 - 33 - 4090/2.1=3, 1.8/3504=3...(15) HG3 GLN 101 + QD1 ILE 100 OK 30 96 - 32 - 4090/2.1=3, 1.8/3504=3...(14) HB2 GLU 41 + QD1 ILE 100 OK 19 95 - 21 - 3.0/8116=6, 1.8/631=2...(9) HB2 GLU 41 + QD1 ILE 400 OK 19 95 - 21 - 3.0/8116=5, 1.8/631=2...(9) QB GLU 99 + QD1 ILE 400 OK 16 85 - 19 - 4.0/3488=3, 3453/5.0=2...(10) QB GLU 99 + QD1 ILE 100 OK 16 85 - 19 - 3453/5.0=5, ~2230=2...(10) HB3 PRO 58 + QD1 ILE 100 OK 13 97 - 14 - 2.3/8116=3, 2173/8114=2...(4) HB3 PRO 58 + QD1 ILE 400 OK 10 97 - 11 - 2.3/8116=2, 2173/3485=1 QG PRO 126 - QD1 ILE 100 lone 8 100 - 8 - QG PRO 126 - QD1 ILE 400 lone 8 100 - 8 - HB2 GLU 125 - QD1 ILE 100 lone 5 99 - 5 - HB2 GLU 125 - QD1 ILE 400 lone 5 99 - 5 - QB PRO 75 - QD1 ILE 100 lone 4 73 - 6 - 2.9/2732=1 QB PRO 75 - QD1 ILE 400 lone 4 73 - 6 - 2.9/2732=1 QB GLN 105 - QD1 ILE 100 lone 3 57 - 4 - QB GLN 105 - QD1 ILE 400 lone 3 57 - 4 - HG LEU 68 - QD1 ILE 100 lone 2 71 - 3 - HG LEU 68 - QD1 ILE 400 lone 2 71 - 3 - HB3 PRO 38 - QD1 ILE 100 lone 1 92 - 1 - HB3 PRO 38 - QD1 ILE 400 lone 1 92 - 1 - QG PRO 38 - QD1 ILE 100 lone 1 85 - 1 - QG PRO 38 - QD1 ILE 400 lone 1 85 - 1 - Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 8 out of 26 assignments used, quality = 0.94: HG2 PRO 97 + QD1 ILE 100 OK 62 97 - 63 - 2.3/2728=8, 2.3/2727=8...(31) HG2 PRO 97 + QD1 ILE 400 OK 60 97 - 62 - 2.3/2728=8, 2.3/2727=8...(30) HG2 GLU 41 + QD1 ILE 100 OK 16 78 - 20 - 1.8/8116=8, 3.0/2725=2...(6) HG2 GLU 41 + QD1 ILE 400 OK 15 78 - 20 - 1.8/8116=8, 3.0/2725=2...(6) HB VAL 88 + QD1 ILE 100 OK 15 60 - 25 - ~1610=5, ~8230=3...(12) HB VAL 88 + QD1 ILE 400 OK 15 60 - 24 - ~1610=4, ~8230=3...(12) HB VAL 119 + QD1 ILE 100 OK 13 73 - 17 - 3.0/2730=9, ~3953=2...(4) HB VAL 119 + QD1 ILE 400 OK 11 73 - 16 - 3.0/2730=9, ~3953=2...(4) HB2 PRO 126 - QD1 ILE 100 lone 7 87 - 7 - 2.2/2725=1 HB2 PRO 126 - QD1 ILE 400 lone 7 87 - 7 - QB GLN 107 - QD1 ILE 100 lone 5 100 - 5 - QG GLU 125 - QD1 ILE 100 lone 5 97 - 5 - QB GLN 107 - QD1 ILE 400 lone 5 100 - 5 - QG GLU 125 - QD1 ILE 400 lone 5 97 - 5 - HG3 GLU 114 - QD1 ILE 100 lone 4 73 - 5 - HG3 GLU 114 - QD1 ILE 400 lone 3 73 - 4 - HB2 GLN 64 - QD1 ILE 100 lone 2 97 - 2 - HB2 GLN 64 - QD1 ILE 400 lone 2 97 - 2 - HG3 GLU 76 - QD1 ILE 100 lone 2 97 - 2 - HG3 GLU 76 - QD1 ILE 400 lone 2 97 - 2 - HB2 LEU 89 - QD1 ILE 100 lone 2 63 - 3 - 4.0/3489=1 HB2 LEU 89 - QD1 ILE 400 lone 2 63 - 3 - 4.0/3489=1 HB2 PRO 38 - QD1 ILE 100 lone 1 65 - 1 - HB2 PRO 38 - QD1 ILE 400 lone 1 65 - 1 - 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 100 OK 77 97 - 79 - 3395/2.1=13, 3.0/2728=11...(27) HB2 PRO 97 + QD1 ILE 400 OK 77 97 - 79 - 3395/2.1=13, 3.0/2728=11...(28) HB3 PHE 50 - QD1 ILE 100 lone 5 78 - 7 - HB3 PHE 50 - QD1 ILE 400 lone 5 78 - 7 - HG2 MET 83 - QD1 ILE 400 lone 5 100 - 5 - HG2 MET 83 - QD1 ILE 100 lone 5 100 - 5 - HB2 CYS 69 - QD1 ILE 400 lone 4 98 - 4 - HB2 CYS 69 - QD1 ILE 100 lone 4 98 - 4 - HD3 ARG 44 - QD1 ILE 400 lone 3 90 - 4 - HD3 ARG 44 - QD1 ILE 100 lone 3 90 - 4 - Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 4 out of 14 assignments used, quality = 0.94: HD3 PRO 97 + QD1 ILE 100 OK 66 100 - 66 - 4.7/3472=8, 2.3/2726=7...(33) HD3 PRO 97 + QD1 ILE 400 OK 64 100 - 64 - 4.7/3472=7, 2.3/2726=7...(31) QD ARG 103 + QD1 ILE 400 OK 28 99 - 28 - 3546=4, 3551/4.2=3...(11) QD ARG 103 + QD1 ILE 100 OK 27 99 - 28 - 3546=4, 3551/4.2=3...(11) HA LEU 73 - QD1 ILE 100 OK 17 100 - 17 - 1614/3.0=2, 4.3/2724=1...(5) HA LEU 73 - QD1 ILE 400 OK 16 100 - 16 - 1614/3.2=2, 4.3/2724=1...(6) HD2 ARG 70 - QD1 ILE 100 lone 6 97 - 6 - HD2 ARG 70 - QD1 ILE 400 lone 6 97 - 6 - HB2 PHE 50 - QD1 ILE 100 lone 4 81 - 5 - HB2 PHE 50 - QD1 ILE 400 lone 4 81 - 5 - QD ARG 124 - QD1 ILE 400 lone 3 89 - 3 - QD ARG 124 - QD1 ILE 100 lone 3 89 - 3 - QD ARG 46 - QD1 ILE 100 lone 2 90 - 2 - QD ARG 46 - QD1 ILE 400 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 = 0.51: QD ARG 123 + QD1 ILE 100 OK 32 100 - 32 - 4026=7, 2.2/4039=4...(12) QD ARG 123 + QD1 ILE 400 OK 28 100 - 28 - 4026=7, 2.2/4039=4...(10) HB2 TRP 72 - QD1 ILE 400 lone 4 100 - 4 - HB2 TRP 72 - QD1 ILE 100 lone 4 100 - 4 - Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 0 out of 2 assignments used, low quality = 0.35: HA VAL 119 - QD1 ILE 100 OK 20 92 - 21 - 3945/2.1=5, ~3953=3...(7) HA VAL 119 - QD1 ILE 400 OK 19 92 - 21 - 3945/2.1=4, ~3953=3...(7) Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 2 out of 32 assignments used, quality = 0.92: HD2 PRO 97 + QD1 ILE 100 OK 72 100 - 72 - 1.8/2728=11, 3375/2.1=10...(32) HD2 PRO 97 + QD1 ILE 400 OK 70 100 - 70 - 1.8/2728=10, 3375/2.1=10...(31) HD3 PRO 112 - QD1 ILE 100 OK 19 97 - 20 - 2.3/631=2, 3755/3.2=1...(6) HD3 PRO 58 - QD1 ILE 100 OK 19 100 - 19 - 2.3/8116=4, 2160/8114=3...(7) HD3 PRO 112 - QD1 ILE 400 OK 19 97 - 19 - 2.3/631=2, 3755/3.2=1...(5) HA ARG 66 - QD1 ILE 100 OK 16 90 - 18 - 183/2.1=2, 2430/3.0=2...(5) HA ARG 66 - QD1 ILE 400 OK 16 90 - 17 - 183/2.1=2, 2430/3.2=1...(5) HA VAL 104 - QD1 ILE 100 OK 16 85 - 18 - 452=2, ~1676=2...(8) HA VAL 104 - QD1 ILE 400 OK 15 85 - 18 - 452=2, ~1676=2...(8) HD3 PRO 58 - QD1 ILE 400 OK 15 100 - 15 - 2.3/8116=3, 2161/3486=2...(5) HA GLU 54 - QD1 ILE 100 OK 12 92 - 14 - 2183/8114=5, 2183/3485=2...(4) HD3 PRO 98 - QD1 ILE 100 OK 11 85 - 13 - 3.8/2727=7, 2.3/8116=1 HD3 PRO 98 - QD1 ILE 400 OK 10 85 - 12 - 3.8/2727=7, 2.3/8116=1 HD2 PRO 126 - QD1 ILE 100 OK 10 99 - 10 - 2.2/2725=1 HD2 PRO 126 - QD1 ILE 400 lone 10 99 - 10 - 2.2/2725=1 HA GLU 54 - QD1 ILE 400 lone 7 92 - 8 - 2183/3485=3, 2184/3486=2 HA GLU 113 - QD1 ILE 100 lone 7 87 - 8 - 3.0/1272=2 HA GLU 113 - QD1 ILE 400 lone 7 87 - 8 - 3.0/1272=2 HA LYS 80 - QD1 ILE 400 lone 5 68 - 8 - 730/2.1=1, 4.1/2723=1 HA LYS 80 - QD1 ILE 100 lone 5 68 - 7 - 730/2.1=1, 4.1/2723=1 HA2 GLY 110 - QD1 ILE 100 lone 2 100 - 2 - HA2 GLY 110 - QD1 ILE 400 lone 2 100 - 2 - HA3 GLY 94 - QD1 ILE 100 lone 2 63 - 3 - HA3 GLY 94 - QD1 ILE 400 lone 2 63 - 3 - HA GLU 81 - QD1 ILE 100 lone 2 89 - 2 - HA GLU 81 - QD1 ILE 400 lone 2 89 - 2 - HA ARG 48 - QD1 ILE 100 lone 1 87 - 1 - HA ARG 48 - QD1 ILE 400 lone 1 87 - 1 - HD2 PRO 40 - QD1 ILE 100 lone 1 60 - 1 - QA GLY 128 - QD1 ILE 100 lone 1 78 - 1 - QA GLY 128 - QD1 ILE 400 lone 1 78 - 1 - HD2 PRO 40 - QD1 ILE 400 lone 1 60 - 1 - Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.49 A): 2 out of 14 assignments used, quality = 0.95: HA ILE 100 + QD1 ILE 100 OK 81 99 - 83 - 4.2=60, 1617/3.0=15...(16) HA ILE 100 + QD1 ILE 400 OK 73 99 - 74 - 2734/2.1=12, 3482/2.1=11...(28) HD2 PRO 75 - QD1 ILE 400 poor 9 85 - 11 - 426/3.2=1, 3482/2.1=1...(4) HD2 PRO 75 - QD1 ILE 100 poor 9 85 - 10 - 426/3.2=1, 3482/2.1=1...(4) HA PHE 92 - QD1 ILE 100 poor 7 68 - 11 - 3231=3, 3.7/3487=2 HA PHE 92 - QD1 ILE 400 poor 7 68 - 10 - 3231=3, 3.7/3487=2 HB3 SER 111 - QD1 ILE 100 lone 2 71 - 3 - HB3 SER 111 - QD1 ILE 400 lone 2 71 - 3 - HA GLU 90 - QD1 ILE 400 lone 1 85 - 2 - HA GLU 90 - QD1 ILE 100 lone 1 85 - 2 - HB3 SER 79 - QD1 ILE 400 lone 1 78 - 2 - HB3 SER 79 - QD1 ILE 100 lone 1 78 - 2 - 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 - 98 - 3.9=94, 1617/3.2=16...(19) HA ILE 100 + HG13 ILE 400 OK 77 93 - 82 - 424=18, 3482/1.8=14...(27) HD2 PRO 75 - HG13 ILE 100 lone 7 71 - 10 - 2732/2.1=2, 3482/1.8=2...(4) HD2 PRO 75 - HG13 ILE 400 lone 7 71 - 10 - 2732/2.1=2, 3482/1.8=2...(4) HB3 SER 79 - HG13 ILE 100 lone 2 63 - 3 - 4.1/1041=1 HB3 SER 79 - HG13 ILE 400 lone 2 63 - 3 - 4.1/1041=1 HA GLU 90 - HG13 ILE 100 lone 2 95 - 2 - HA GLU 90 - HG13 ILE 400 lone 2 95 - 2 - 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 70 100 - 70 - 309=16, 294/3.6=14...(19) Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 2 out of 2 assignments used, quality = 0.98: H GLU 76 + HG2 GLU 76 OK 90 100 - 90 - 5.0=79, 2741/1.8=20...(13) H GLU 76 + HG2 GLU 376 OK 79 100 - 80 - 2741/1.8=18, 2738/2.5=18...(18) 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 - 3.2=100 H GLU 76 + QB GLU 376 OK 82 100 - 82 - 2736/2.5=15, 294/4.0=14...(24) 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 92 100 - 93 - 5.0=81, 2737/1.8=21...(11) H GLU 76 + HG3 GLU 376 OK 81 100 - 81 - 2737/1.8=19, 1011=18...(15) H GLU 76 - QG GLU 425 lone 2 81 - 3 - H GLU 76 - QG GLU 125 lone 2 81 - 3 - Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 3.40 A): 2 out of 30 assignments used, quality = 0.94: HG3 GLU 76 + HA GLU 76 OK 86 100 - 87 - 3.7=78, 1.8/2744=17...(8) HG3 GLU 76 + HA GLU 376 OK 59 100 - 60 - 1.8/2744=11, 2.5/258=10...(13) HB2 LEU 89 - HA GLU 376 lone 4 78 - 4 - HB2 LEU 89 - HA GLU 76 lone 4 78 - 4 - HG3 GLU 114 - HA GLU 76 lone 3 87 - 3 - HG3 GLU 114 - HA GLU 376 lone 3 87 - 3 - QB GLN 107 - HA GLU 376 lone 2 97 - 2 - QB GLN 107 - HA GLU 76 lone 2 97 - 2 - QG GLU 125 - HA GLU 76 lone 1 90 - 1 - QG GLU 125 - HA GLU 376 lone 1 90 - 1 - HG2 PRO 58 - HA GLU 76 lone 1 65 - 2 - HG2 PRO 58 - HA GLU 376 lone 1 65 - 2 - HB2 PRO 126 - HA GLU 76 lone 1 73 - 1 - HB2 PRO 126 - HA GLU 376 lone 1 73 - 1 - HG2 PRO 97 - HA GLU 76 lone 1 100 - 1 - HG2 PRO 97 - HA GLU 376 lone 1 100 - 1 - HB2 GLN 64 - HA GLU 76 lone 1 100 - 1 - HB2 GLN 64 - HA GLU 376 lone 1 100 - 1 - HB VAL 119 - HA GLU 376 lone 1 87 - 1 - HB VAL 119 - HA GLU 76 lone 1 87 - 1 - HG3 GLU 85 - HA GLU 76 lone 1 60 - 1 - HG3 GLU 85 - HA GLU 376 lone 1 60 - 1 - HG2 PRO 40 - HA GLU 76 lone 1 81 - 1 - HG2 PRO 40 - HA GLU 376 lone 1 81 - 1 - QG GLU 54 - HA GLU 76 lone 0 73 - 1 - QG GLU 54 - HA GLU 376 lone 0 73 - 1 - HB2 PRO 38 - HA GLU 76 lone 0 81 - 1 - HB2 PRO 38 - HA GLU 376 lone 0 81 - 1 - HG2 GLU 41 - HA GLU 376 lone 0 63 - 0 - HG2 GLU 41 - HA GLU 76 lone 0 63 - 0 - Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.50 A): 2 out of 20 assignments used, quality = 0.96: HG2 GLU 76 + HA GLU 76 OK 90 99 - 91 - 3.7=85, 1.8/2743=18...(8) HG2 GLU 76 + HA GLU 376 OK 62 99 - 63 - 2748=15, 1.8/2743=12...(13) HG2 GLU 114 - HA GLU 76 lone 4 100 - 4 - HG2 GLU 114 - HA GLU 376 lone 4 100 - 4 - HG2 GLN 101 - HA GLU 376 lone 3 85 - 3 - HG2 GLN 101 - HA GLU 76 lone 3 85 - 3 - HG2 GLU 67 - HA GLU 376 lone 2 85 - 3 - HG2 GLU 67 - HA GLU 76 lone 2 85 - 3 - HB2 PRO 58 - HA GLU 76 lone 2 100 - 2 - HB2 PRO 58 - HA GLU 376 lone 2 100 - 2 - HG2 GLU 60 - HA GLU 76 lone 2 95 - 2 - HG2 GLU 60 - HA GLU 376 lone 2 95 - 2 - HB2 PRO 98 - HA GLU 76 lone 2 99 - 2 - HB2 PRO 98 - HA GLU 376 lone 2 99 - 2 - HG2 GLU 85 - HA GLU 76 lone 1 100 - 1 - HG2 GLU 85 - HA GLU 376 lone 1 100 - 1 - QG GLN 105 - HA GLU 76 lone 1 99 - 1 - QG GLN 105 - HA GLU 376 lone 1 99 - 1 - HG2 GLU 81 - HA GLU 76 lone 0 73 - 1 - HG2 GLU 81 - HA GLU 376 lone 0 73 - 0 - 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 - 62 - 1.8/2746=10, 2743/2.5=9...(18) HG3 GLU 114 - QB GLU 376 lone 4 87 - 4 - HG3 GLU 114 - QB GLU 76 lone 4 87 - 4 - HB2 LEU 89 - QB GLU 376 lone 3 78 - 3 - HB2 LEU 89 - QB GLU 76 lone 3 78 - 3 - QB GLN 107 - QB GLU 376 lone 2 97 - 2 - QB GLN 107 - QB GLU 76 lone 2 97 - 2 - HG2 PRO 58 - QB GLU 376 lone 2 65 - 3 - HG2 PRO 58 - QB GLU 76 lone 2 65 - 2 - QG GLU 125 - QB GLU 376 lone 1 90 - 2 - QG GLU 125 - QB GLU 76 lone 1 90 - 2 - HB2 PRO 126 - QB GLU 376 lone 1 73 - 1 - HB2 PRO 126 - QB GLU 76 lone 1 73 - 1 - HB2 GLN 64 - QB GLU 376 lone 1 100 - 1 - HB2 GLN 64 - QB GLU 76 lone 1 100 - 1 - HG2 PRO 97 - QB GLU 376 lone 1 100 - 1 - HG2 PRO 97 - QB GLU 76 lone 1 100 - 1 - HG3 GLU 85 - QB GLU 376 lone 1 60 - 1 - HG3 GLU 85 - QB GLU 76 lone 1 60 - 1 - HB VAL 119 - QB GLU 376 lone 1 87 - 1 - HB VAL 119 - QB GLU 76 lone 1 87 - 1 - HG2 PRO 40 - QB GLU 376 lone 1 81 - 1 - HG2 PRO 40 - QB GLU 76 lone 1 81 - 1 - QG GLU 54 - QB GLU 376 lone 1 73 - 1 - QG GLU 54 - QB GLU 76 lone 1 73 - 1 - HB2 PRO 38 - QB GLU 376 lone 0 81 - 0 - HB2 PRO 38 - QB GLU 76 lone 0 81 - 0 - 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 65 99 - 66 - 1.8/2745=12, 2744/2.5=10...(18) HG2 GLU 114 - QB GLU 376 lone 5 100 - 5 - HG2 GLU 114 - QB GLU 76 lone 4 100 - 4 - HB2 PRO 58 - QB GLU 376 lone 3 100 - 3 - HB2 PRO 58 - QB GLU 76 lone 3 100 - 3 - HG2 GLN 101 - QB GLU 376 lone 3 85 - 4 - HG2 GLN 101 - QB GLU 76 lone 3 85 - 4 - HG2 GLU 67 - QB GLU 376 lone 2 85 - 3 - HG2 GLU 60 - QB GLU 376 lone 2 95 - 2 - HG2 GLU 60 - QB GLU 76 lone 2 95 - 2 - HG2 GLU 67 - QB GLU 76 lone 2 85 - 3 - HB2 PRO 98 - QB GLU 376 lone 2 99 - 2 - HB2 PRO 98 - QB GLU 76 lone 2 99 - 2 - QG GLN 105 - QB GLU 376 lone 2 99 - 2 - QG GLN 105 - QB GLU 76 lone 2 99 - 2 - HG2 GLU 85 - QB GLU 376 lone 1 100 - 1 - HG2 GLU 85 - QB GLU 76 lone 1 100 - 1 - HG2 GLU 81 - QB GLU 376 lone 0 73 - 1 - HG2 GLU 81 - QB GLU 76 lone 0 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 - 3.7=100 HA GLU 76 + HG3 GLU 376 OK 72 100 - 72 - 2743=16, 2744/1.8=14...(13) HA LEU 86 - HG3 GLU 376 lone 6 99 - 7 - 258/2.5=1, 2748/1.8=1 HA LEU 86 - HG3 GLU 76 lone 6 99 - 7 - 258/2.5=1, 2748/1.8=1 HA2 GLY 57 - HG3 GLU 376 lone 4 97 - 4 - HA2 GLY 57 - HG3 GLU 76 lone 4 97 - 4 - HA GLU 60 - HG3 GLU 376 lone 3 68 - 4 - 3.6/2755=1 HA GLU 60 - HG3 GLU 76 lone 3 68 - 4 - 3.6/2755=1 HA LEU 118 - HG3 GLU 376 lone 3 100 - 3 - HA LEU 118 - HG3 GLU 76 lone 3 100 - 3 - HA ARG 103 - HG3 GLU 376 lone 3 92 - 3 - HA ARG 103 - HG3 GLU 76 lone 3 92 - 3 - HA GLU 67 - HG3 GLU 376 lone 3 92 - 3 - HA GLU 67 - HG3 GLU 76 lone 2 92 - 3 - HA LEU 118 - QG GLU 425 lone 2 81 - 3 - HA LEU 118 - QG GLU 125 lone 2 81 - 3 - HA GLU 76 - QG GLU 425 lone 2 82 - 2 - HA GLU 76 - QG GLU 125 lone 2 82 - 2 - HA3 GLY 39 - HG3 GLU 376 lone 2 93 - 2 - HA3 GLY 39 - HG3 GLU 76 lone 2 93 - 2 - HA2 GLY 57 - QG GLU 125 lone 1 76 - 2 - HA2 GLY 57 - QG GLU 425 lone 1 76 - 2 - HA ARG 103 - QG GLU 425 lone 1 71 - 1 - HA ARG 103 - QG GLU 125 lone 1 71 - 1 - HA3 GLY 39 - QG GLU 125 lone 1 72 - 1 - HA3 GLY 39 - QG GLU 425 lone 1 72 - 1 - HA LEU 86 - QG GLU 425 lone 1 80 - 1 - HA LEU 86 - QG GLU 125 lone 1 80 - 1 - HA GLU 67 - QG GLU 125 lone 0 71 - 1 - HA GLU 67 - QG GLU 425 lone 0 71 - 1 - HA GLU 60 - QG GLU 125 lone 0 50 - 1 - HA GLU 60 - QG GLU 425 lone 0 50 - 1 - Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.64 A): 2 out of 16 assignments used, quality = 0.99: HA GLU 76 + HG2 GLU 76 OK 97 100 - 98 - 3.7=96, 2743/1.8=19...(9) HA GLU 76 + HG2 GLU 376 OK 66 100 - 67 - 2744=16, 2743/1.8=13...(13) HA LEU 86 - HG2 GLU 376 lone 5 99 - 5 - 258/2.5=1 HA LEU 86 - HG2 GLU 76 lone 5 99 - 5 - 258/2.5=1 HA2 GLY 57 - HG2 GLU 376 lone 3 97 - 3 - HA2 GLY 57 - HG2 GLU 76 lone 3 97 - 3 - HA GLU 60 - HG2 GLU 376 lone 3 68 - 4 - 3.6/890=1 HA GLU 60 - HG2 GLU 76 lone 3 68 - 4 - HA ARG 103 - HG2 GLU 376 lone 2 92 - 2 - HA GLU 67 - HG2 GLU 376 lone 2 92 - 2 - HA ARG 103 - HG2 GLU 76 lone 2 92 - 2 - HA GLU 67 - HG2 GLU 76 lone 2 92 - 2 - HA LEU 118 - HG2 GLU 376 lone 2 100 - 2 - HA LEU 118 - HG2 GLU 76 lone 2 100 - 2 - HA3 GLY 39 - HG2 GLU 376 lone 1 93 - 1 - HA3 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 - 32 - 2750=10, 2.5/2745=5...(10) 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 76 lone 2 100 - 2 - HG2 GLU 114 - HG3 GLU 376 lone 2 100 - 2 - HG2 GLN 101 - QG GLU 425 lone 2 64 - 3 - HG2 GLN 101 - QG GLU 125 lone 2 64 - 2 - HB2 PRO 58 - HG3 GLU 76 lone 1 100 - 1 - HB2 PRO 58 - HG3 GLU 376 lone 1 100 - 1 - HG2 GLN 101 - HG3 GLU 376 lone 1 85 - 1 - HG2 GLN 101 - HG3 GLU 76 lone 1 85 - 1 - HG2 GLU 76 - QG GLU 425 lone 1 81 - 1 - HG2 GLU 76 - QG GLU 125 lone 1 81 - 1 - HG2 GLU 67 - HG3 GLU 76 lone 1 85 - 1 - HG2 GLU 67 - HG3 GLU 376 lone 1 85 - 1 - QG GLN 105 - HG3 GLU 76 lone 1 99 - 1 - QG GLN 105 - HG3 GLU 376 lone 1 99 - 1 - HB2 PRO 98 - HG3 GLU 76 lone 1 99 - 1 - HG2 GLU 60 - HG3 GLU 76 lone 1 95 - 1 - HB2 PRO 98 - HG3 GLU 376 lone 1 99 - 1 - HG2 GLU 60 - HG3 GLU 376 lone 1 95 - 1 - HG2 GLU 85 - HG3 GLU 76 lone 0 100 - 0 - HG2 GLU 85 - HG3 GLU 376 lone 0 100 - 0 - HB2 PRO 98 - QG GLU 425 lone 0 81 - 0 - HB2 PRO 98 - QG GLU 125 lone 0 81 - 0 - QG GLN 105 - QG GLU 425 lone 0 80 - 0 - QG GLN 105 - QG GLU 125 lone 0 80 - 0 - HG2 GLU 114 - QG GLU 425 lone 0 82 - 0 - HG2 GLU 114 - QG GLU 125 lone 0 82 - 0 - HG2 GLU 85 - QG GLU 425 lone 0 82 - 0 - HG2 GLU 85 - QG GLU 125 lone 0 82 - 0 - HG2 GLU 81 - HG3 GLU 76 lone 0 73 - 0 - HG2 GLU 81 - HG3 GLU 376 lone 0 73 - 0 - HG2 GLU 60 - QG GLU 125 lone 0 74 - 0 - HG2 GLU 60 - QG GLU 425 lone 0 74 - 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 31 100 - 31 - 2749=9, 2745/2.5=5...(10) HG3 GLU 114 - HG2 GLU 76 lone 2 87 - 2 - HG3 GLU 114 - HG2 GLU 376 lone 2 87 - 2 - QG GLU 125 - HG2 GLU 76 lone 1 90 - 1 - QG GLU 125 - HG2 GLU 376 lone 1 90 - 1 - HB2 LEU 89 - HG2 GLU 76 lone 1 78 - 1 - HB2 LEU 89 - HG2 GLU 376 lone 1 78 - 1 - HG2 PRO 58 - HG2 GLU 76 lone 1 65 - 1 - HG2 PRO 58 - HG2 GLU 376 lone 1 65 - 1 - QB GLN 107 - HG2 GLU 76 lone 1 97 - 1 - QB GLN 107 - HG2 GLU 376 lone 1 97 - 1 - HB2 GLN 64 - HG2 GLU 76 lone 0 100 - 0 - HB2 GLN 64 - HG2 GLU 376 lone 0 100 - 0 - HG2 PRO 97 - HG2 GLU 76 lone 0 100 - 0 - HG2 PRO 97 - HG2 GLU 376 lone 0 100 - 0 - HB2 PRO 126 - HG2 GLU 76 lone 0 73 - 0 - HB2 PRO 126 - HG2 GLU 376 lone 0 73 - 0 - HG3 GLU 85 - HG2 GLU 76 lone 0 60 - 0 - HB VAL 119 - HG2 GLU 76 lone 0 87 - 0 - HG3 GLU 85 - HG2 GLU 376 lone 0 60 - 0 - HB VAL 119 - HG2 GLU 376 lone 0 87 - 0 - HG2 PRO 40 - HG2 GLU 76 lone 0 81 - 0 - QG GLU 54 - HG2 GLU 76 lone 0 73 - 0 - HG2 PRO 40 - HG2 GLU 376 lone 0 81 - 0 - QG GLU 54 - HG2 GLU 376 lone 0 73 - 0 - HB2 PRO 38 - HG2 GLU 76 lone 0 81 - 0 - HB2 PRO 38 - HG2 GLU 376 lone 0 81 - 0 - HG2 GLU 41 - HG2 GLU 76 lone 0 63 - 0 - HG2 GLU 41 - HG2 GLU 376 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 = 0.85: QG2 VAL 77 + HG3 GLU 376 OK 43 100 - 43 - 8159=8, 2754/1.8=8...(11) QG2 VAL 77 + HG3 GLU 76 OK 42 100 - 43 - 8159=8, 2754/1.8=8...(11) QG1 VAL 77 + HG3 GLU 376 OK 32 93 - 34 - 2754/1.8=7, 2.1/8159=7...(9) QG1 VAL 77 + HG3 GLU 76 OK 31 93 - 34 - 2754/1.8=7, 2.1/8159=7...(9) QD1 ILE 100 - QG GLU 125 lone 5 78 - 6 - QD1 ILE 100 - QG GLU 425 lone 5 78 - 6 - QD2 LEU 86 - HG3 GLU 76 lone 4 100 - 4 - QD2 LEU 86 - HG3 GLU 376 lone 4 100 - 4 - QG2 ILE 100 - QG GLU 125 lone 4 76 - 5 - QG2 ILE 100 - QG GLU 425 lone 4 76 - 5 - QG1 VAL 88 - QG GLU 125 lone 3 66 - 4 - 677/4.5=1 QG1 VAL 88 - QG GLU 425 lone 3 66 - 4 - QQG VAL 104 - HG3 GLU 376 lone 2 89 - 2 - QQG VAL 104 - HG3 GLU 76 lone 2 89 - 2 - QD1 ILE 100 - HG3 GLU 76 lone 2 98 - 2 - QD1 ILE 100 - HG3 GLU 376 lone 2 98 - 2 - QD2 LEU 118 - QG GLU 425 lone 2 50 - 3 - QD2 LEU 118 - QG GLU 125 lone 2 50 - 3 - QG1 VAL 88 - HG3 GLU 376 lone 2 87 - 2 - QG1 VAL 88 - HG3 GLU 76 lone 2 87 - 2 - QG2 ILE 100 - HG3 GLU 376 lone 2 97 - 2 - QG2 ILE 100 - HG3 GLU 76 lone 2 97 - 2 - QD2 LEU 118 - HG3 GLU 76 lone 2 68 - 2 - QD2 LEU 118 - HG3 GLU 376 lone 2 68 - 2 - QQG VAL 104 - QG GLU 125 lone 1 68 - 2 - QQG VAL 104 - QG GLU 425 lone 1 68 - 2 - QG1 VAL 77 - QG GLU 125 lone 1 72 - 1 - QG1 VAL 77 - QG GLU 425 lone 1 72 - 1 - ?HB3 LEU 73 - HG3 GLU 376 lone 1 100 - 1 - QG2 VAL 77 - QG GLU 425 lone 1 82 - 1 - QG2 VAL 77 - QG GLU 125 lone 1 82 - 1 - ?HB3 LEU 73 - HG3 GLU 76 lone 1 100 - 1 - QD2 LEU 122 - QG GLU 425 lone 1 60 - 1 - QD1 LEU 122 - QG GLU 425 lone 1 62 - 1 - QD2 LEU 122 - QG GLU 125 lone 1 60 - 1 - QD1 LEU 122 - QG GLU 125 lone 1 62 - 1 - QD2 LEU 122 - HG3 GLU 76 lone 1 81 - 1 - QD2 LEU 122 - HG3 GLU 376 lone 1 81 - 1 - QD1 LEU 122 - HG3 GLU 76 lone 1 83 - 1 - QD1 LEU 122 - HG3 GLU 376 lone 1 83 - 1 - QD2 LEU 86 - QG GLU 425 lone 1 83 - 1 - QD2 LEU 86 - QG GLU 125 lone 1 83 - 1 - ?HB3 LEU 73 - QG GLU 425 lone 0 82 - 0 - ?HB3 LEU 73 - QG GLU 125 lone 0 82 - 0 - Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 4 out of 22 assignments used, quality = 0.81: QG2 VAL 77 + HG2 GLU 376 OK 38 100 - 38 - 8159/1.8=8, 1741/5.0=7...(11) QG2 VAL 77 + HG2 GLU 76 OK 37 100 - 38 - 8159/1.8=8, 1741/5.0=6...(11) QG1 VAL 77 + HG2 GLU 376 OK 31 93 - 33 - 2779=6, 2753/1.8=5...(10) QG1 VAL 77 + HG2 GLU 76 OK 30 93 - 32 - 2779=5, 2753/1.8=5...(10) QD2 LEU 86 - HG2 GLU 76 lone 4 100 - 4 - QD2 LEU 86 - HG2 GLU 376 lone 4 100 - 4 - QQG VAL 104 - HG2 GLU 376 lone 3 89 - 3 - QQG VAL 104 - HG2 GLU 76 lone 3 89 - 3 - QG1 VAL 88 - HG2 GLU 376 lone 2 87 - 2 - QG1 VAL 88 - HG2 GLU 76 lone 2 87 - 2 - QG2 ILE 100 - HG2 GLU 376 lone 2 97 - 2 - QG2 ILE 100 - HG2 GLU 76 lone 2 97 - 2 - QD1 ILE 100 - HG2 GLU 376 lone 1 98 - 1 - QD1 ILE 100 - HG2 GLU 76 lone 1 98 - 1 - QD2 LEU 118 - HG2 GLU 76 lone 1 68 - 2 - QD2 LEU 118 - HG2 GLU 376 lone 1 68 - 2 - ?HB3 LEU 73 - HG2 GLU 376 lone 1 100 - 1 - ?HB3 LEU 73 - HG2 GLU 76 lone 1 100 - 1 - 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 76 lone 1 81 - 1 - QD2 LEU 122 - HG2 GLU 376 lone 1 81 - 1 - Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 4 out of 20 assignments used, quality = 0.88: H VAL 77 + HG3 GLU 376 OK 64 100 - 64 - 294/5.0=14, 1015/1.8=13...(10) H VAL 77 + HG3 GLU 76 OK 59 100 - 59 - 3.6/2743=19, 294/5.0=15...(10) H ALA 61 + HG3 GLU 76 OK 12 100 - 12 - 2756/2.5=2, 890/1.8=2...(4) H ALA 61 + HG3 GLU 376 OK 12 100 - 12 - 2756/2.5=3, 890/1.8=2...(4) H ARG 123 - HG3 GLU 76 lone 4 83 - 5 - H ARG 123 - HG3 GLU 376 lone 4 83 - 5 - H GLY 94 - HG3 GLU 76 lone 4 98 - 4 - H GLY 94 - HG3 GLU 376 lone 4 98 - 4 - H ARG 123 - QG GLU 425 lone 2 62 - 4 - 610/3.3=2 H ARG 123 - QG GLU 125 lone 2 62 - 4 - 610/3.3=2 H VAL 77 - QG GLU 425 lone 2 82 - 2 - H VAL 77 - QG GLU 125 lone 2 82 - 2 - H ALA 61 - QG GLU 125 lone 2 81 - 2 - H ALA 61 - QG GLU 425 lone 2 81 - 2 - H ALA 117 - HG3 GLU 376 lone 1 73 - 2 - H ALA 117 - HG3 GLU 76 lone 1 73 - 2 - H GLY 94 - QG GLU 125 lone 1 78 - 2 - H GLY 94 - QG GLU 425 lone 1 78 - 1 - H ALA 117 - QG GLU 125 lone 1 54 - 1 - H ALA 117 - QG GLU 425 lone 1 54 - 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 - 3.9=100 H VAL 77 + QB GLU 376 OK 64 97 - 66 - 294/3.3=19, 3.6/258=13...(11) H ALA 61 - QB GLU 376 OK 15 100 - 15 - 307/3.3=2, 2757/2.5=2...(5) H ALA 61 - QB GLU 76 OK 15 100 - 15 - 307/3.2=3, 2757/2.5=2...(5) H ARG 123 - QB GLU 376 lone 6 96 - 6 - 307/3.3=1, 2757/2.5=1 H ARG 123 - QB GLU 76 lone 6 96 - 6 - 307/3.2=1, 2757/2.5=1 H GLY 94 - QB GLU 376 lone 5 89 - 6 - H GLY 94 - QB GLU 76 lone 5 89 - 5 - 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 56 97 - 59 - 294/2.9=17, 303=12...(12) H ALA 61 - HA GLU 76 OK 11 100 - 11 - 307/3.0=2, 2756/2.5=2...(5) H ALA 61 - HA GLU 376 OK 11 100 - 11 - 307/2.9=2, 2756/2.5=2...(5) H ARG 123 - HA GLU 376 lone 5 96 - 5 - H ARG 123 - HA GLU 76 lone 5 96 - 5 - H GLY 94 - HA GLU 376 lone 2 89 - 2 - H GLY 94 - HA GLU 76 lone 2 89 - 2 - Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 3.88 A): 3 out of 10 assignments used, quality = 0.93: H ARG 78 + HB VAL 77 OK 79 100 - 79 - 4.5=66, 1738/2.1=12...(8) H ARG 78 + HB VAL 377 OK 59 100 - 59 - 1024=16, 295/4.0=11...(12) H LEU 84 + HB VAL 77 OK 23 83 - 28 - 4.6/1069=5, 1078=3...(12) H LEU 84 - HB VAL 377 OK 23 83 - 28 - 4.6/1069=5, 1078=3...(12) H ARG 108 - HB VAL 377 OK 18 97 - 18 - 4.2/2776=4, 1738/2.1=3...(7) H ARG 108 - HB VAL 77 OK 18 97 - 18 - 4.2/2776=4, 1738/2.1=3...(7) H CYS 49 - HB VAL 377 lone 4 100 - 4 - H CYS 49 - HB VAL 77 lone 4 100 - 3 - H ARG 124 - HB VAL 377 lone 2 68 - 3 - H ARG 124 - HB VAL 77 lone 2 68 - 3 - Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 6 out of 24 assignments used, quality = 0.91: QD PHE 92 + QG1 VAL 88 OK 48 100 - 48 - 4.5/2769=10, 142/2.1=9...(12) QD PHE 92 + QG1 VAL 388 OK 47 100 - 47 - 4.5/2769=10, 142/2.1=9...(12) H LEU 96 + QG1 VAL 388 OK 30 91 - 33 - 4.6/8193=11, ~3151=3...(9) H LEU 96 + QG1 VAL 88 OK 30 91 - 33 - 4.6/8193=11, ~3151=3...(9) HE22 GLN 107 + QG1 VAL 388 OK 18 82 - 23 - ~1237=6, 1241/2.1=6...(5) HE22 GLN 107 + QG1 VAL 88 OK 18 82 - 22 - ~1237=6, 1241/2.1=6...(5) HE22 GLN 59 - QG1 VAL 88 OK 18 99 - 19 - 857/8300=6, 2308/8207=2...(4) HE22 GLN 59 - QG1 VAL 388 OK 18 99 - 18 - 857/8300=6, 2308/8207=2...(4) QD PHE 92 - QG1 VAL 377 OK 15 100 - 15 - ~2771=4, 4.5/2769=3, 150=1 QD PHE 92 - QG1 VAL 77 OK 15 100 - 15 - ~2771=4, 4.5/2769=3, 150=1 HZ PHE 92 - QG1 VAL 88 OK 14 62 - 23 - 8.2/2769=4, ~163=4...(7) HZ PHE 92 - QG1 VAL 388 OK 13 62 - 22 - 8.2/2769=4, ~163=3...(7) H LEU 96 - QG1 VAL 377 OK 11 92 - 12 - 4.6/8193=3 H LEU 96 - QG1 VAL 77 OK 11 92 - 12 - 4.6/8193=3 HZ PHE 92 - QG1 VAL 377 lone 6 63 - 9 - ~2771=4, 8.2/2769=1, 3.8/150=1 HZ PHE 92 - QG1 VAL 77 lone 6 63 - 9 - ~2771=4, 8.2/2769=1 HE22 GLN 59 - QG1 VAL 377 lone 5 99 - 5 - HE22 GLN 59 - QG1 VAL 77 lone 5 99 - 5 - HE22 GLN 107 - QG1 VAL 377 lone 5 83 - 6 - HE22 GLN 107 - QG1 VAL 77 lone 5 83 - 6 - H PHE 50 - QG1 VAL 88 lone 5 70 - 7 - 6.5/8204=1 H PHE 50 - QG1 VAL 388 lone 5 70 - 7 - 6.5/8204=1 H PHE 50 - QG1 VAL 377 lone 4 71 - 6 - 6.5/8204=2 H PHE 50 - QG1 VAL 77 lone 4 71 - 6 - 6.5/8204=2 Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 4 out of 4 assignments used, quality = 0.82: QD PHE 47 + QG1 VAL 388 OK 52 84 - 62 - 8237/2.1=24, ~316=13...(10) QD PHE 47 + QG1 VAL 88 OK 52 84 - 62 - 8237/2.1=24, ~316=13...(10) QD PHE 47 + QG1 VAL 377 OK 11 85 - 12 - ~1734=2, 301/2.1=1...(5) QD PHE 47 + QG1 VAL 77 OK 11 85 - 12 - ~1734=2, 301/2.1=1...(5) Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 2 out of 28 assignments used, quality = 0.95: QE PHE 47 + QG1 VAL 388 OK 79 99 - 79 - 316/2.1=19, 95/3.2=15...(15) QE PHE 47 + QG1 VAL 88 OK 78 99 - 79 - 316/2.1=19, 95/3.2=15...(15) H GLU 67 - QG1 VAL 388 OK 38 93 - 41 - 4.6/2767=11, 3.9/3147=8...(9) H GLU 67 - QG1 VAL 88 OK 38 93 - 41 - 4.6/2767=11, 3.9/3147=8...(9) H ILE 100 - QG1 VAL 388 OK 25 95 - 26 - 4.6/8198=4, 3164/2.1=3...(10) H ILE 100 - QG1 VAL 88 OK 24 95 - 26 - 4.6/8198=4, 3164/2.1=3...(10) HZ2 TRP 72 - QG1 VAL 388 OK 20 98 - 20 - 193=3, 8.8/8204=2...(7) HZ2 TRP 72 - QG1 VAL 88 OK 19 98 - 20 - 193=3, 8.8/8204=2...(7) QE PHE 47 - QG1 VAL 377 OK 12 100 - 12 - 2.2/2761=3, ~301=1 QE PHE 47 - QG1 VAL 77 OK 12 100 - 12 - 2.2/2761=3, ~301=1 H ILE 100 - QG1 VAL 377 poor 10 96 - 10 - ~1735=1 H ILE 100 - QG1 VAL 77 poor 10 96 - 10 - ~1735=1 H ARG 103 - QG1 VAL 388 poor 9 88 - 11 - 4.7/8206=2 H ARG 103 - QG1 VAL 88 poor 9 88 - 11 - 4.7/8206=2 HH2 TRP 72 - QG1 VAL 388 poor 9 73 - 12 - 2.5/193=2, 6.6/224=1...(4) HH2 TRP 72 - QG1 VAL 88 poor 9 73 - 12 - 2.5/193=2, 6.6/224=1, 5.0/259=1 H ARG 103 - QG1 VAL 377 lone 8 89 - 9 - 4.7/8206=2 H ARG 103 - QG1 VAL 77 lone 8 89 - 9 - 4.7/8206=2 H GLU 67 - QG1 VAL 377 lone 7 93 - 8 - 4.6/2767=1 H GLU 67 - QG1 VAL 77 lone 7 93 - 8 - 4.6/2767=1 HZ2 TRP 72 - QG1 VAL 377 lone 7 98 - 7 - HZ2 TRP 72 - QG1 VAL 77 lone 7 98 - 7 - H TRP 72 - QG1 VAL 388 lone 5 62 - 8 - 5.8/224=2 H TRP 72 - QG1 VAL 88 lone 5 62 - 8 - 5.8/224=1 HH2 TRP 72 - QG1 VAL 377 lone 3 73 - 4 - HH2 TRP 72 - QG1 VAL 77 lone 3 73 - 4 - H TRP 72 - QG1 VAL 377 lone 2 63 - 3 - H TRP 72 - QG1 VAL 77 lone 2 63 - 3 - Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 2 out of 16 assignments used, quality = 0.96: H VAL 77 + QG1 VAL 77 OK 89 97 - 92 - 4.0=80, 1737/2.1=18...(10) H VAL 77 + QG1 VAL 377 OK 63 97 - 66 - 1737/2.1=14, 1016/2.1=12...(15) H ALA 61 - QG1 VAL 388 OK 12 100 - 12 - 8217/8207=3, 4.6/886=2...(4) H ALA 61 - QG1 VAL 377 OK 11 100 - 11 - 1737/2.1=2, 295/4.2=2...(4) H ALA 61 - QG1 VAL 88 OK 11 100 - 11 - 8217/8207=3, 4.6/886=1...(4) H ALA 61 - QG1 VAL 77 OK 11 100 - 11 - 1737/2.1=2, 295/4.3=2...(4) H ARG 123 - QG1 VAL 377 OK 11 96 - 11 - 1737/2.1=2, 2774/2.1=2...(4) H ARG 123 - QG1 VAL 77 OK 10 96 - 11 - 1737/2.1=2, 2774/2.1=2...(4) H GLY 94 - QG1 VAL 388 lone 8 88 - 9 - 430/2769=1 H GLY 94 - QG1 VAL 88 lone 8 88 - 9 - 430/2769=1, 8217/8207=1, 1179=1 H VAL 77 - QG1 VAL 88 lone 5 96 - 5 - H VAL 77 - QG1 VAL 388 lone 5 96 - 5 - H GLY 94 - QG1 VAL 377 lone 4 89 - 5 - H GLY 94 - QG1 VAL 77 lone 4 89 - 5 - H ARG 123 - QG1 VAL 88 lone 2 95 - 2 - H ARG 123 - QG1 VAL 388 lone 2 95 - 2 - Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 3.95 A): 4 out of 20 assignments used, quality = 0.93: H ARG 78 + QG1 VAL 77 OK 77 87 - 88 - 4.3=77, 1024/2.1=15...(11) H ARG 78 + QG1 VAL 377 OK 46 87 - 53 - 1024/2.1=11, 295/4.0=9...(13) H LEU 84 + QG1 VAL 377 OK 23 100 - 23 - 1078/2.1=4, 1738/2.1=3...(8) H LEU 84 + QG1 VAL 77 OK 23 100 - 23 - 1078/2.1=4, 1738/2.1=3...(8) H ARG 108 - QG1 VAL 377 OK 18 63 - 29 - 1738/2.1=4, 6.2/8201=3...(15) H ARG 108 - QG1 VAL 77 OK 18 63 - 29 - 1738/2.1=4, 6.2/8201=3...(15) H LEU 84 - QG1 VAL 388 OK 12 100 - 12 - 3.2/2998=2, 4.6/1090=2...(6) H LEU 84 - QG1 VAL 88 OK 12 100 - 12 - 3.2/2998=2, 4.6/1090=2...(5) H ARG 108 - QG1 VAL 388 lone 6 62 - 9 - 1246/2.1=2 H ARG 108 - QG1 VAL 88 lone 6 62 - 9 - 1246/2.1=2 H ARG 78 - QG1 VAL 88 lone 5 86 - 6 - H ARG 78 - QG1 VAL 388 lone 5 86 - 6 - H GLY 106 - QG1 VAL 388 lone 5 77 - 7 - 3.7/3600=2, 4.7/8195=2 H GLY 106 - QG1 VAL 88 lone 5 77 - 7 - 3.7/3600=2, 4.7/8195=2 H GLY 106 - QG1 VAL 377 lone 5 78 - 6 - 3.7/3600=1, 4.7/8195=1 H GLY 106 - QG1 VAL 77 lone 5 78 - 6 - 3.7/3600=1, 4.7/8195=1 H CYS 49 - QG1 VAL 377 lone 4 89 - 4 - 1738/2.1=1 H CYS 49 - QG1 VAL 77 lone 4 89 - 4 - 1738/2.1=1 H CYS 49 - QG1 VAL 388 lone 1 88 - 1 - H CYS 49 - QG1 VAL 88 lone 1 88 - 1 - Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 4 out of 16 assignments used, quality = 0.89: H LEU 89 + QG1 VAL 88 OK 67 70 - 95 - 4.1=93, 3159/2.1=11...(7) H LEU 89 + QG1 VAL 388 OK 36 70 - 51 - 3.6/677=9, 4.1/3136=8...(11) H SER 79 + QG1 VAL 377 OK 29 99 - 29 - 2766/2.1=7, 297/4.2=7...(8) H SER 79 + QG1 VAL 77 OK 28 99 - 29 - 321/4.3=9, 2766/2.1=7...(7) H ALA 116 - QG1 VAL 388 OK 16 65 - 25 - 978/8300=3, 4.6/1297=2...(12) H ALA 116 - QG1 VAL 88 OK 16 65 - 24 - 978/8300=3, 3.7/1681=2...(12) H LEU 68 - QG1 VAL 388 OK 15 82 - 18 - 4.6/8195=5, 3163/2.1=4...(6) H LEU 68 - QG1 VAL 88 OK 14 82 - 18 - 4.6/8195=5, 3163/2.1=4...(6) H SER 79 - QG1 VAL 388 OK 11 98 - 12 - 3163/2.1=2, 3159/2.1=1, 1036=1 H SER 79 - QG1 VAL 88 OK 11 98 - 11 - 3163/2.1=2, 3159/2.1=1, 1036=1 H LEU 89 - QG1 VAL 377 poor 7 71 - 10 - 3.6/677=2, 4.1/3136=1...(4) H LEU 89 - QG1 VAL 77 poor 7 71 - 10 - 3.6/677=2, 4.1/3136=1...(4) H ALA 116 - QG1 VAL 377 lone 4 65 - 6 - H ALA 116 - QG1 VAL 77 lone 4 65 - 6 - H LEU 68 - QG1 VAL 377 lone 3 83 - 4 - H LEU 68 - QG1 VAL 77 lone 3 83 - 3 - Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.44 A): 2 out of 8 assignments used, quality = 0.74: H SER 79 + QG2 VAL 377 OK 50 99 - 51 - 297/4.2=13, 4.6/1738=9...(14) H SER 79 + QG2 VAL 77 OK 48 99 - 48 - 321/4.3=16, 1036=7...(14) H LEU 89 - QG2 VAL 377 poor 9 71 - 13 - 4.5/2777=4, 3166/2.1=1 H LEU 89 - QG2 VAL 77 poor 9 71 - 13 - 4.5/2777=4, 3166/2.1=1 H ALA 116 - QG2 VAL 377 lone 5 65 - 8 - H ALA 116 - QG2 VAL 77 lone 5 65 - 8 - H LEU 68 - QG2 VAL 377 lone 5 83 - 6 - 3.6/1736=1 H LEU 68 - QG2 VAL 77 lone 5 83 - 6 - Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.84: H ARG 66 + QG1 VAL 388 OK 61 97 - 63 - 3162/2.1=17, 945=10...(20) H ARG 66 + QG1 VAL 88 OK 60 97 - 62 - 3162/2.1=17, 945=10...(20) H ARG 66 - QG1 VAL 377 lone 8 97 - 8 - 945=1 H ARG 66 - QG1 VAL 77 lone 8 97 - 8 - 945=1 Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.96: H VAL 88 + QG1 VAL 88 OK 87 97 - 90 - 4.0=78, 3161/2.1=21...(9) H VAL 88 + QG1 VAL 388 OK 69 97 - 71 - 3161/2.1=18, 3160/2.1=12...(16) H VAL 88 - QG1 VAL 377 OK 11 97 - 11 - 1122=2, 3.0/677=2, 4.0/3136=1 H VAL 88 - QG1 VAL 77 OK 11 97 - 11 - 1122=2, 3.0/677=2, 4.0/3136=1 Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 4 out of 4 assignments used, quality = 0.78: H PHE 92 + QG1 VAL 388 OK 46 100 - 47 - 3158/3.2=13, 1165/2.1=9...(9) H PHE 92 + QG1 VAL 88 OK 45 100 - 46 - 3158/3.2=12, 1165/2.1=9...(9) H PHE 92 + QG1 VAL 377 OK 13 100 - 13 - ~3231=2, 1169=2, ~1735=2 H PHE 92 + QG1 VAL 77 OK 13 100 - 13 - ~3231=2, 1169=2, ~1735=1 Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 2 out of 4 assignments used, quality = 0.89: H GLU 76 + QG1 VAL 377 OK 69 100 - 69 - 1741/2.1=22, 294/4.0=18...(14) H GLU 76 + QG1 VAL 77 OK 66 100 - 66 - 1741/2.1=21, 294/4.0=20...(13) H GLU 76 - QG1 VAL 388 lone 6 100 - 6 - H GLU 76 - QG1 VAL 88 lone 6 100 - 6 - 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 377 lone 5 100 - 5 - ~8204=2 QD PHE 50 - HA VAL 77 lone 5 100 - 5 - ~8204=2 QE PHE 92 - HA VAL 377 lone 2 73 - 3 - QE PHE 92 - HA VAL 77 lone 2 73 - 3 - 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 66 97 - 69 - 302=15, 295/3.6=12...(17) H ALA 61 - HA VAL 377 OK 10 100 - 10 - 295/3.6=2, 1737/3.2=2...(4) H ALA 61 - HA VAL 77 lone 10 100 - 9 - 295/3.6=2, 1737/3.2=1...(4) H ARG 123 - HA VAL 377 lone 9 96 - 9 - 1737/3.2=2, 609/3.6=2...(4) H ARG 123 - HA VAL 77 lone 8 96 - 9 - 1737/3.2=2, 609/3.6=2...(4) H GLY 94 - HA VAL 377 lone 3 89 - 3 - H GLY 94 - HA VAL 77 lone 2 89 - 3 - Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A): 4 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 43 87 - 50 - 295/3.0=13, 1024/3.0=10...(9) H LEU 84 + HA VAL 377 OK 16 100 - 16 - 1078/3.0=3, 1738/3.2=3...(6) H LEU 84 + HA VAL 77 OK 16 100 - 16 - 1078/3.0=3, 1738/3.2=3...(6) H ARG 108 - HA VAL 377 poor 9 63 - 14 - 1738/3.2=3, 293/3.0=2...(6) H ARG 108 - HA VAL 77 poor 8 63 - 13 - 1738/3.2=3, 293/3.0=2...(6) H CYS 49 - HA VAL 377 lone 3 89 - 3 - H CYS 49 - HA VAL 77 lone 3 89 - 3 - H GLY 106 - HA VAL 377 lone 2 78 - 2 - H GLY 106 - HA VAL 77 lone 2 78 - 2 - Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 3.82 A): 2 out of 8 assignments used, quality = 0.97: H VAL 77 + HB VAL 77 OK 92 97 - 95 - 4.0=90, 1737/2.1=18...(10) H VAL 77 + HB VAL 377 OK 65 97 - 67 - 1016=16, 1737/2.1=14...(14) H ARG 123 - HB VAL 377 lone 9 96 - 9 - 1737/2.1=2, 2763/2.1=2...(4) H ALA 61 - HB VAL 377 lone 9 100 - 9 - 1737/2.1=2, 295/4.5=2...(4) H ARG 123 - HB VAL 77 lone 9 96 - 9 - 1737/2.1=2, 2763/2.1=1...(4) H ALA 61 - HB VAL 77 lone 9 100 - 9 - 1737/2.1=2, 295/4.5=2...(4) H GLY 94 - HB VAL 377 lone 2 89 - 2 - H GLY 94 - HB VAL 77 lone 2 89 - 2 - Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 8 out of 26 assignments used, quality = 0.85: HG2 ARG 78 + HB VAL 377 OK 28 90 - 31 - 1.8/2792=6, 4.9/1024=5...(10) HG2 ARG 78 + HB VAL 77 OK 26 90 - 29 - 4.9/1024=7, 1.8/2792=6...(8) QE MET 83 + HB VAL 377 OK 24 97 - 26 - 1638=14, 1647/4.5=3...(5) QE MET 83 + HB VAL 77 OK 24 97 - 25 - 1638=13, 1647/4.5=3...(5) HB2 ARG 108 + HB VAL 377 OK 21 81 - 26 - 2.5/2776=5, ~1729=4...(9) HB2 ARG 108 + HB VAL 77 OK 20 81 - 25 - 2.5/2776=5, ~1729=4...(9) QB LEU 84 + HB VAL 77 OK 12 60 - 20 - 2.3/3004=3, 3000=3...(9) QB LEU 84 + HB VAL 377 OK 12 60 - 20 - 3000=3, 2.3/3004=2...(9) HB2 LEU 86 - HB VAL 77 poor 9 83 - 11 - 4.0/1093=2, ~1736=1...(4) HB2 LEU 86 - HB VAL 377 poor 9 83 - 11 - 4.0/1093=2, ~1736=1...(4) HG LEU 86 - HB VAL 77 lone 4 81 - 5 - 5.3/1093=1 HG LEU 86 - HB VAL 377 lone 4 81 - 5 - 5.3/1093=1 QB ARG 48 - HB VAL 377 lone 3 100 - 3 - ~1739=2 QB ARG 48 - HB VAL 77 lone 3 100 - 3 - ~1739=2 HB3 GLU 53 - HB VAL 377 lone 2 99 - 2 - HB3 GLU 53 - HB VAL 77 lone 2 99 - 2 - HB3 ARG 74 - HB VAL 377 lone 2 95 - 2 - HB3 ARG 74 - HB VAL 77 lone 2 95 - 2 - HB3 ARG 124 - HB VAL 377 lone 1 93 - 1 - HB3 GLU 41 - HB VAL 377 lone 1 97 - 1 - HB3 ARG 124 - HB VAL 77 lone 1 93 - 1 - HB3 GLU 41 - HB VAL 77 lone 1 97 - 1 - HG LEU 87 - HB VAL 377 lone 1 73 - 2 - HG LEU 87 - HB VAL 77 lone 1 73 - 2 - HB2 LEU 45 - HB VAL 377 lone 0 60 - 1 - HB2 LEU 45 - HB VAL 77 lone 0 60 - 1 - Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 6 out of 20 assignments used, quality = 0.94: QG ARG 108 + HB VAL 377 OK 55 100 - 55 - 1729/2.1=11, ~1733=10...(16) QG ARG 108 + HB VAL 77 OK 54 100 - 55 - 1729/2.1=10, ~1733=10...(17) HB3 ARG 78 + HB VAL 377 OK 42 100 - 43 - 4.1/1024=9, 2.9/2792=8...(11) HB3 ARG 78 + HB VAL 77 OK 40 100 - 40 - 4.1/1024=13, 2.9/2792=7...(11) HG3 ARG 70 + HB VAL 377 OK 12 100 - 12 - 1729/2.1=2, 1019/4.0=2...(4) HG3 ARG 70 + HB VAL 77 OK 12 100 - 12 - 1729/2.1=2, 1019/4.0=2...(4) HB3 LEU 68 - HB VAL 377 lone 7 99 - 7 - HB3 LEU 68 - HB VAL 77 lone 7 99 - 7 - HB2 LEU 96 - HB VAL 377 lone 7 81 - 9 - ~8193=2, 1729/2.1=1 HB2 LEU 96 - HB VAL 77 lone 7 81 - 9 - ~8193=2, 1729/2.1=1 QB ALA 117 - HB VAL 377 lone 5 100 - 5 - QB ALA 117 - HB VAL 77 lone 5 100 - 5 - HB3 LYS 80 - HB VAL 377 lone 3 71 - 4 - HB3 LYS 80 - HB VAL 77 lone 3 71 - 4 - QB ALA 63 - HB VAL 377 lone 1 68 - 2 - QB ALA 63 - HB VAL 77 lone 1 68 - 2 - 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=2...(4) HG2 GLN 101 - QG2 VAL 77 OK 10 78 - 13 - 2779/2.1=2, 1015/4.0=2...(4) HB VAL 88 - QG2 VAL 377 poor 6 60 - 10 - ~3136=1 HB VAL 88 - QG2 VAL 77 poor 6 60 - 10 - ~3136=1 HG3 GLU 60 - QG2 VAL 377 lone 4 100 - 4 - 1015/4.0=1 HG2 GLU 67 - QG2 VAL 377 lone 4 78 - 5 - HG3 GLU 60 - QG2 VAL 77 lone 4 100 - 4 - 1015/4.0=1 HG2 GLU 67 - QG2 VAL 77 lone 4 78 - 5 - HB2 LEU 87 - QG2 VAL 377 lone 2 71 - 3 - HB2 LEU 87 - QG2 VAL 77 lone 2 71 - 3 - QG GLU 99 - QG2 VAL 377 lone 2 93 - 2 - QG GLU 99 - QG2 VAL 77 lone 2 93 - 2 - 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 32 81 - 40 - 1732/2.1=7, 268=5...(18) HB2 MET 83 - QG1 VAL 377 lone 7 99 - 7 - 3.0/2975=1, 1732/2.1=1 HG3 PRO 58 - QG1 VAL 388 lone 7 88 - 8 - ~8256=1, ~2139=1, 2.3/2779=1 HG3 PRO 58 - QG1 VAL 88 lone 7 88 - 8 - ~8256=1, ~2139=1, 2.3/2779=1 HB2 MET 83 - QG1 VAL 77 lone 7 99 - 7 - 3.0/2975=1, 1732/2.1=1 HG3 GLU 113 - QG1 VAL 88 lone 5 95 - 5 - 3835/8300=2 HG3 GLU 113 - QG1 VAL 388 lone 5 95 - 5 - 3835/8300=2 HB VAL 77 - QG1 VAL 388 lone 5 80 - 6 - ~2777=1 HB VAL 77 - QG1 VAL 88 lone 5 80 - 6 - ~2777=1 HG3 PRO 58 - QG1 VAL 377 lone 4 89 - 5 - HG3 PRO 58 - QG1 VAL 77 lone 4 89 - 5 - HB2 MET 83 - QG1 VAL 388 lone 3 98 - 3 - HB2 MET 83 - QG1 VAL 88 lone 3 98 - 3 - HG3 GLU 113 - QG1 VAL 77 lone 1 96 - 1 - HG3 GLU 113 - QG1 VAL 377 lone 1 96 - 1 - HG2 PRO 98 - QG1 VAL 377 lone 1 71 - 2 - HG2 PRO 98 - QG1 VAL 77 lone 1 71 - 2 - 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 388 lone 1 86 - 1 - HG3 GLU 41 - QG1 VAL 88 lone 1 86 - 1 - HG2 PRO 98 - QG1 VAL 388 lone 1 70 - 1 - HG2 PRO 98 - QG1 VAL 88 lone 1 70 - 1 - HG3 GLU 41 - QG1 VAL 377 lone 1 87 - 1 - HG3 GLU 41 - QG1 VAL 77 lone 1 87 - 1 - HG3 GLU 81 - QG1 VAL 388 lone 1 98 - 1 - HG3 GLU 81 - QG1 VAL 88 lone 1 98 - 1 - Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.10 A): 4 out of 32 assignments used, quality = 0.56: HG2 GLU 76 + QG1 VAL 377 OK 26 85 - 30 - 2754/2.1=5, 2754=5...(10) HG2 GLU 76 + QG1 VAL 77 OK 25 85 - 30 - 2754/2.1=5, 2754=5...(10) HG2 GLN 101 + QG1 VAL 377 OK 12 99 - 12 - 2777/2.1=4, 3504=1, 1015/4.0=1 HG2 GLN 101 + QG1 VAL 77 OK 11 99 - 11 - 2777/2.1=3, 3504=1, 1015/4.0=1 HB2 PRO 58 - QG1 VAL 388 poor 8 70 - 12 - ~8256=2, ~2139=2...(4) HB2 PRO 58 - QG1 VAL 88 poor 8 70 - 12 - ~8256=2, ~2139=2...(4) HG2 GLN 101 - QG1 VAL 388 lone 8 99 - 8 - HG2 GLN 101 - QG1 VAL 88 lone 7 99 - 7 - HG2 GLU 114 - QG1 VAL 377 lone 6 78 - 8 - 1.8/3876=1, 3879=1, ~8159=1 HG2 GLU 114 - QG1 VAL 77 lone 6 78 - 8 - 1.8/3876=1, 3879=1 HG2 GLU 85 - QG1 VAL 388 lone 6 77 - 7 - 4.2/3032=2, 1.8/3030=2 HG2 GLU 85 - QG1 VAL 88 lone 6 77 - 7 - 4.2/3032=2, 1.8/3030=2 HG2 GLU 114 - QG1 VAL 88 lone 5 77 - 7 - 1.8/3876=1, 3879=1, 2.5/3880=1 HG2 GLU 114 - QG1 VAL 388 lone 5 77 - 7 - 1.8/3876=1, 2.5/3880=1, 3879=1 HG2 GLU 67 - QG1 VAL 377 lone 4 99 - 4 - 2777/2.1=1 HB2 PRO 58 - QG1 VAL 377 lone 4 71 - 5 - HG2 GLU 67 - QG1 VAL 77 lone 4 99 - 4 - 2777/2.1=1 HB2 PRO 58 - QG1 VAL 77 lone 4 71 - 5 - HG3 GLU 60 - QG1 VAL 377 lone 3 93 - 3 - 2777/2.1=1 HG3 GLU 60 - QG1 VAL 77 lone 3 93 - 3 - 2777/2.1=1 HG2 GLU 85 - QG1 VAL 77 lone 3 78 - 4 - HG2 GLU 85 - QG1 VAL 377 lone 3 78 - 4 - HG2 GLU 67 - QG1 VAL 388 lone 2 99 - 2 - HG2 GLU 67 - QG1 VAL 88 lone 2 99 - 2 - HG3 GLU 60 - QG1 VAL 388 lone 2 93 - 2 - HG3 GLU 60 - QG1 VAL 88 lone 2 93 - 2 - QG GLU 99 - QG1 VAL 388 lone 1 57 - 3 - QG GLU 99 - QG1 VAL 88 lone 1 57 - 3 - QG GLU 99 - QG1 VAL 377 lone 1 57 - 2 - HG2 GLU 76 - QG1 VAL 388 lone 1 84 - 1 - QG GLU 99 - QG1 VAL 77 lone 1 57 - 2 - HG2 GLU 76 - QG1 VAL 88 lone 1 84 - 1 - Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 4 out of 10 assignments used, quality = 0.80: HG2 MET 83 + HB2 ARG 378 OK 50 97 - 52 - 2946/1.8=13, 1022/4.0=11...(14) HG2 MET 83 + HB2 ARG 78 OK 48 97 - 50 - 2946/1.8=13, 1022/4.1=11...(13) HD3 ARG 44 + HB2 ARG 378 OK 12 100 - 12 - 2823/1.8=4, 1022/4.0=2...(6) HD3 ARG 44 + HB2 ARG 78 OK 12 100 - 12 - 2823/1.8=4, 1022/4.1=2...(6) HB2 PRO 97 - HB2 ARG 378 lone 4 76 - 6 - ~2790=2, 2823/1.8=1, 1022/4.0=1 HB2 PRO 97 - HB2 ARG 78 lone 4 76 - 6 - ~2790=2, 2823/1.8=1, 1022/4.1=1 HB3 PHE 50 - HB2 ARG 378 lone 4 98 - 4 - 2025/4.0=2, 2823/1.8=1 HB3 PHE 50 - HB2 ARG 78 lone 4 98 - 4 - 2025/4.1=2, 2823/1.8=1 HB2 CYS 69 - HB2 ARG 378 lone 2 100 - 2 - HB2 CYS 69 - HB2 ARG 78 lone 2 100 - 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 - 3.9=100 HD3 ARG 78 + HB3 ARG 378 OK 94 97 - 97 - 2798/1.8=18, 2799/2.9=16...(29) QB TYR 52 - HB3 ARG 378 OK 13 78 - 17 - 274/3.0=2, 279/1.8=2...(7) QB TYR 52 - HB3 ARG 78 OK 13 78 - 16 - 274/3.0=2, ~42=2...(8) HB3 TRP 72 - HB3 ARG 78 OK 13 100 - 12 - 1021/4.1=2, 279/1.8=2...(6) HB3 TRP 72 - HB3 ARG 378 OK 12 100 - 12 - 1021/4.0=2, 279/1.8=2...(6) HA ARG 44 - HB3 ARG 78 OK 12 60 - 19 - ~2834=5, 5.2/2823=2...(6) HA ARG 44 - HB3 ARG 378 OK 12 60 - 19 - ~2834=5, 5.2/2823=2...(6) QB PRO 40 - HB3 ARG 78 lone 3 68 - 5 - 2793/2.9=1 QB PRO 40 - HB3 ARG 378 lone 3 68 - 5 - 2793/2.9=1 HB2 ASP 37 - HB3 ARG 378 lone 1 57 - 2 - 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 90 100 - 90 - 2820=15, 2816/2.9=14...(30) HB3 ARG 108 - HB3 ARG 378 OK 25 100 - 26 - 271/3.0=3, 2816/2.9=2...(15) HB3 ARG 108 - HB3 ARG 78 OK 25 100 - 25 - 271/3.0=2, 2816/2.9=2...(15) HB3 LEU 87 - HB3 ARG 378 lone 5 90 - 6 - ~3129=1, 1.8/2783=1 HB3 LEU 87 - HB3 ARG 78 lone 5 90 - 5 - ~3129=1, 1.8/2783=1 QG ARG 124 - HB3 ARG 378 lone 3 68 - 4 - QG ARG 124 - HB3 ARG 78 lone 2 68 - 4 - QB GLN 91 - HB3 ARG 378 lone 2 81 - 2 - QB GLN 91 - HB3 ARG 78 lone 1 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): 0 out of 12 assignments used, low quality = 0.28: HG2 GLU 67 - HB3 ARG 378 OK 11 78 - 14 - 1032/4.7=9, 1032/2825=2 HG2 GLU 67 - HB3 ARG 78 OK 10 78 - 13 - 1032/4.7=9, 1032/1035=1 HG2 GLN 101 - HB3 ARG 78 OK 10 78 - 13 - 1032/4.7=5, 4097/2.9=2, ~4091=2 HG2 GLN 101 - HB3 ARG 378 poor 10 78 - 13 - 1032/4.7=4, 4097/2.9=2, ~4091=2 HG3 GLU 60 - HB3 ARG 378 lone 7 100 - 7 - 1032/4.7=3 HG3 GLU 60 - HB3 ARG 78 lone 7 100 - 7 - 1032/4.7=3 HB2 LEU 87 - HB3 ARG 378 lone 5 71 - 7 - 3129/1.8=2, 1.8/2782=1 HB2 LEU 87 - HB3 ARG 78 lone 5 71 - 7 - 3129/1.8=2 QG GLU 99 - HB3 ARG 378 lone 3 93 - 3 - 1032/4.7=1 QG GLU 99 - HB3 ARG 78 lone 3 93 - 3 - 1032/4.7=1 HB VAL 88 - HB3 ARG 78 lone 2 60 - 4 - HB VAL 88 - HB3 ARG 378 lone 2 60 - 4 - 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 - 3.9=100 HD2 ARG 78 + HB3 ARG 378 OK 97 100 - 97 - 2807/1.8=16, ~2798=16...(32) HE2 LYS 80 - HB3 ARG 378 OK 26 78 - 34 - 1.8/2872=5, 1029/4.7=4...(12) HE2 LYS 80 - HB3 ARG 78 OK 25 78 - 32 - 1.8/2872=5, 2.5/2878=4...(10) HD3 ARG 66 - HB3 ARG 378 OK 12 81 - 15 - 278/1.8=1, 2839/4.7=1...(5) HD3 ARG 66 - HB3 ARG 78 OK 12 81 - 15 - 278/1.8=1, 2839/4.7=1...(5) HD2 ARG 66 - HB3 ARG 378 poor 9 57 - 16 - 2839/4.7=1, 278/1.8=1...(6) HD2 ARG 66 - HB3 ARG 78 poor 9 57 - 15 - 1029/4.7=1, 2819/2.9=1...(6) HB3 PHE 92 - HB3 ARG 378 lone 7 99 - 7 - 273/3.0=1 HB3 PHE 92 - HB3 ARG 78 lone 7 99 - 7 - 273/3.0=1 HB2 CYS 49 - HB3 ARG 378 lone 6 78 - 7 - 4.0/2824=1 HB2 CYS 49 - HB3 ARG 78 lone 6 78 - 7 - 4.0/2824=1 HB3 PHE 47 - HB3 ARG 378 lone 2 73 - 2 - HB3 PHE 47 - HB3 ARG 78 lone 2 73 - 2 - 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...(29) Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.26 A): 6 out of 24 assignments used, quality = 0.97: QD2 LEU 86 + HG3 ARG 78 OK 47 99 - 48 - ~2801=9, 3997/4.9=8...(15) QG2 VAL 77 + HG3 ARG 378 OK 44 97 - 45 - 2.1/2792=9, 4.3/2831=7...(14) QG1 VAL 77 + HG3 ARG 378 OK 44 99 - 44 - 2.1/2792=9, 4.3/2831=7...(14) QD2 LEU 86 + HG3 ARG 378 OK 44 99 - 44 - ~2801=9, ~2809=7...(15) QG2 VAL 77 + HG3 ARG 78 OK 42 97 - 43 - 2.1/2792=8, 4.3/2831=8...(12) QG1 VAL 77 + HG3 ARG 78 OK 41 99 - 41 - 2.1/2792=8, 4.3/2831=8...(13) QD2 LEU 118 - HG3 ARG 378 OK 11 85 - 13 - 2.1/3928=1, 890=1...(5) QD2 LEU 118 - HG3 ARG 78 OK 11 85 - 13 - 2.1/3927=1, 890=1...(5) HB3 LEU 96 - HG3 ARG 78 poor 9 73 - 12 - ~3343=2, ~8179=1 HB3 LEU 96 - HG3 ARG 378 poor 9 73 - 12 - ~3343=2, ~8179=1, ~2800=1 QG1 VAL 88 - HG3 ARG 78 lone 4 97 - 4 - QG2 ILE 100 - HG3 ARG 78 lone 3 100 - 3 - QG1 VAL 88 - HG3 ARG 378 lone 3 97 - 3 - QD1 ILE 100 - HG3 ARG 78 lone 3 90 - 3 - QG2 ILE 100 - HG3 ARG 378 lone 3 100 - 3 - QD1 ILE 100 - HG3 ARG 378 lone 3 90 - 3 - QD2 LEU 122 - HG3 ARG 78 lone 2 63 - 3 - 3997/4.9=2 QQG VAL 104 - HG3 ARG 78 lone 2 73 - 3 - QQG VAL 104 - HG3 ARG 378 lone 2 73 - 3 - ?HB3 LEU 73 - HG3 ARG 78 lone 2 100 - 2 - ?HB3 LEU 73 - HG3 ARG 378 lone 2 100 - 2 - QD2 LEU 122 - HG3 ARG 378 lone 1 63 - 2 - QD1 LEU 122 - HG3 ARG 78 lone 1 65 - 2 - QD1 LEU 122 - HG3 ARG 378 lone 1 65 - 1 - 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 - 4.1=100 HA ARG 78 + HG3 ARG 378 OK 93 99 - 95 - 1209=20, 2789/1.8=16...(36) Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 2 out of 4 assignments used, quality = 0.61: HA HIS 51 + HG3 ARG 378 OK 38 99 - 38 - 2813/3.0=14, 2810/3.0=13...(7) HA HIS 51 + HG3 ARG 78 OK 37 99 - 37 - 2813/3.0=13, 2810/3.0=13...(7) HA PRO 40 - HG3 ARG 78 lone 2 71 - 3 - 2.2/2793=1 HA PRO 40 - HG3 ARG 378 lone 2 71 - 3 - 2.2/2793=1 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 - 4.1=100 HA ARG 78 + HG2 ARG 378 OK 84 89 - 95 - 2787/1.8=20, 3.0/2816=16...(33) HA ARG 78 - HB3 GLU 353 lone 5 63 - 7 - 4.1/2814=1 HA ARG 78 - HB3 GLU 53 lone 5 63 - 7 - 4.1/2814=1 Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 4 out of 8 assignments used, quality = 0.68: HA HIS 51 + HG2 ARG 378 OK 33 83 - 40 - 2813/3.0=15, 2810/3.0=14...(7) HA HIS 51 + HG2 ARG 78 OK 31 83 - 38 - 2813/3.0=14, 2810/3.0=13...(5) HA HIS 51 + HB3 GLU 353 OK 17 58 - 29 - ~2086=8, 3.0/2050=5...(8) HA HIS 51 + HB3 GLU 53 OK 16 58 - 28 - ~2086=8, 3.0/2050=5...(8) HA PRO 97 - HG2 ARG 378 lone 7 81 - 8 - 2810/3.0=3, 2813/3.0=2, ~1552=1 HA PRO 97 - HG2 ARG 78 lone 6 81 - 8 - 2810/3.0=2, 2813/3.0=2, ~1552=1 HA PRO 97 - HB3 GLU 353 lone 1 56 - 1 - HA PRO 97 - HB3 GLU 53 lone 1 56 - 1 - Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 26 assignments used, quality = 0.98: HG2 ARG 78 + HG3 ARG 78 OK 90 90 - 100 - 1.8=100 HG2 ARG 78 + HG3 ARG 378 OK 75 90 - 83 - 2814=15, 2816/2.9=10...(38) QE MET 83 - HG3 ARG 378 OK 32 97 - 33 - 1642/3.0=8, 1645/2.9=8...(11) QE MET 83 - HG3 ARG 78 OK 31 97 - 33 - 1642/3.0=8, 1645/2.9=7...(11) HG LEU 86 - HG3 ARG 78 OK 22 81 - 27 - ~2801=5, ~2809=4...(10) HG LEU 86 - HG3 ARG 378 OK 21 81 - 27 - ~2801=5, ~2809=4...(10) HB2 LEU 86 - HG3 ARG 78 OK 20 83 - 24 - ~2801=4, ~2809=3...(10) HB2 LEU 86 - HG3 ARG 378 OK 19 83 - 24 - ~2801=4, ~2809=3...(10) HB2 ARG 108 - HG3 ARG 378 OK 14 81 - 17 - ~2816=2, ~2782=1...(7) HB2 ARG 108 - HG3 ARG 78 OK 13 81 - 17 - ~2816=2, ~2782=1...(7) HB3 GLU 53 - HG3 ARG 78 lone 10 99 - 10 - 3.8/2834=2, 2814=1 HB3 GLU 53 - HG3 ARG 378 lone 10 99 - 10 - 3.8/2834=2, 2814=1 QB ARG 48 - HG3 ARG 378 lone 5 100 - 5 - QB ARG 48 - HG3 ARG 78 lone 5 100 - 5 - QB LEU 84 - HG3 ARG 78 lone 4 60 - 7 - QB LEU 84 - HG3 ARG 378 lone 4 60 - 7 - HG LEU 87 - HG3 ARG 378 lone 2 73 - 3 - HG LEU 87 - HG3 ARG 78 lone 2 73 - 3 - HB3 ARG 124 - HG3 ARG 378 lone 2 93 - 2 - HB3 ARG 124 - HG3 ARG 78 lone 2 93 - 2 - HB3 ARG 74 - HG3 ARG 378 lone 2 95 - 2 - HB3 ARG 74 - HG3 ARG 78 lone 2 95 - 2 - HB3 GLU 41 - HG3 ARG 378 lone 1 97 - 1 - HB3 GLU 41 - HG3 ARG 78 lone 1 97 - 1 - HB2 LEU 45 - HG3 ARG 78 lone 1 60 - 1 - HB2 LEU 45 - HG3 ARG 378 lone 1 60 - 1 - Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.30 A): 2 out of 10 assignments used, quality = 0.77: HB VAL 77 + HG3 ARG 378 OK 55 100 - 55 - 1024/5.0=11, 4.5/2831=11...(12) HB VAL 77 + HG3 ARG 78 OK 50 100 - 50 - 1024/4.9=15, 4.0/2832=7...(11) HB2 LEU 68 - HG3 ARG 78 poor 9 73 - 12 - 2521/4.9=1, 2493/2.9=1, ~2508=1 HB2 LEU 68 - HG3 ARG 378 poor 8 73 - 11 - 2493/2.9=1, ~2508=1 HG3 PRO 58 - HG3 ARG 378 lone 6 98 - 6 - 1024/5.0=2, 986/3.7=1 HG3 PRO 58 - HG3 ARG 78 lone 6 98 - 6 - 1024/4.9=2 HG2 PRO 98 - HG3 ARG 378 lone 4 100 - 4 - ~1552=2 HG2 PRO 98 - HG3 ARG 78 lone 4 100 - 4 - ~1552=2 HG3 GLU 41 - HG3 ARG 378 lone 2 99 - 2 - HG3 GLU 41 - HG3 ARG 78 lone 2 99 - 2 - 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 - 94 - 2799=17, 3.0/2814=14...(33) QB TYR 52 - HG3 ARG 78 OK 13 78 - 16 - 4.0/2834=4, 279/2.9=1...(5) QB TYR 52 - HG3 ARG 378 OK 13 78 - 16 - 4.0/2834=4, 274/3.7=2...(6) HB3 TRP 72 - HG3 ARG 78 lone 10 100 - 10 - 2818/1.8=1, 2781/2.9=1...(5) HB3 TRP 72 - HG3 ARG 378 lone 9 100 - 9 - 2818/1.8=1, 2781/2.9=1...(4) HA ARG 44 - HG3 ARG 78 poor 9 60 - 16 - 3.0/2834=7, 2818/1.8=1...(5) HA ARG 44 - HG3 ARG 378 poor 9 60 - 15 - 3.0/2834=7, 3.0/1811=1...(5) QB PRO 40 - HG3 ARG 78 poor 8 68 - 11 - ~1550=3, ~2812=3, ~1552=2 QB PRO 40 - HG3 ARG 378 poor 8 68 - 11 - ~1550=3, ~2812=3, ~1552=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 69 100 - 70 - 2796=14, 3.0/2799=8...(25) HE2 LYS 80 - HD3 ARG 378 lone 8 95 - 9 - 2871/3.8=1, 2819/3.0=1 HE2 LYS 80 - HD3 ARG 78 lone 8 95 - 9 - 2819/3.0=1, 2871/3.9=1 HD2 ARG 66 - HD3 ARG 378 lone 5 81 - 7 - HD2 ARG 66 - HD3 ARG 78 lone 5 81 - 6 - HB2 CYS 49 - HD3 ARG 378 lone 2 95 - 2 - HB2 CYS 49 - HD3 ARG 78 lone 2 95 - 2 - HB3 PHE 92 - HD3 ARG 378 lone 2 89 - 2 - HB3 PHE 92 - HD3 ARG 78 lone 2 89 - 2 - 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 70 99 - 71 - 2794=17, 2799/3.0=8...(25) QB TYR 52 - HD2 ARG 378 lone 6 100 - 6 - QB TYR 52 - HD2 ARG 78 lone 6 100 - 6 - QB TYR 52 - HD3 ARG 366 lone 4 70 - 6 - 2059/2.5=1 QB TYR 52 - HD3 ARG 66 lone 4 70 - 6 - 2059/2.5=1, ~2418=1 HB3 TRP 72 - HD2 ARG 378 lone 4 89 - 5 - HD3 ARG 78 - HD2 ARG 366 lone 4 65 - 6 - 2794=1 HD3 ARG 78 - HD2 ARG 66 lone 4 65 - 6 - 2794=1 HD3 ARG 78 - HD3 ARG 366 lone 4 68 - 6 - HD3 ARG 78 - HD3 ARG 66 lone 4 68 - 6 - HB3 TRP 72 - HD2 ARG 78 lone 4 89 - 5 - QB TYR 52 - HD2 ARG 366 lone 4 67 - 6 - 2059/2.5=1 QB TYR 52 - HD2 ARG 66 lone 4 67 - 6 - 2059/2.5=1, ~2418=1 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 - HB2 ASP 120 - HD3 ARG 366 lone 0 45 - 1 - HB2 ASP 120 - HD3 ARG 66 lone 0 45 - 1 - HB3 TRP 72 - HD2 ARG 366 lone 0 54 - 1 - HB3 TRP 72 - HD2 ARG 66 lone 0 54 - 1 - HB2 ASP 37 - HD3 ARG 366 lone 0 63 - 0 - HB2 ASP 37 - HD3 ARG 66 lone 0 63 - 0 - HB2 ASP 37 - HD2 ARG 366 lone 0 61 - 0 - HB2 ASP 37 - HD2 ARG 66 lone 0 61 - 0 - HB2 ASP 120 - HD2 ARG 366 lone 0 43 - 0 - HB2 ASP 120 - HD2 ARG 66 lone 0 43 - 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 78 90 - 87 - 1.8/2799=13, 3.0/2794=11...(33) QE MET 83 - HD3 ARG 378 OK 33 97 - 34 - 1642/1.8=14, 1645/3.8=7...(9) QE MET 83 - HD3 ARG 78 OK 32 97 - 33 - 1642/1.8=13, 1645/3.9=7...(9) HG LEU 86 - HD3 ARG 78 OK 31 81 - 39 - 2.1/2801=13, ~2809=8...(10) HG LEU 86 - HD3 ARG 378 OK 31 81 - 38 - 2.1/2801=13, ~2809=8...(10) HB2 LEU 86 - HD3 ARG 78 OK 29 83 - 35 - 3.1/2801=11, ~2809=6...(11) HB2 LEU 86 - HD3 ARG 378 OK 29 83 - 35 - 3.1/2801=11, ~2809=6...(11) HB2 ARG 108 - HD3 ARG 378 OK 16 81 - 19 - 1.8/2798=3, 2.5/2800=2...(10) HB2 ARG 108 - HD3 ARG 78 OK 15 81 - 19 - 1.8/2798=3, 2.5/2800=2...(10) HB3 GLU 53 - HD3 ARG 378 lone 9 99 - 9 - HB3 GLU 53 - HD3 ARG 78 lone 9 99 - 8 - QB ARG 48 - HD3 ARG 378 lone 8 100 - 8 - 3.2/745=2 QB ARG 48 - HD3 ARG 78 lone 8 100 - 8 - 3.2/745=2 QB LEU 84 - HD3 ARG 378 lone 4 60 - 7 - 3.2/2837=1 QB LEU 84 - HD3 ARG 78 lone 4 60 - 7 - 3.2/2837=1 HB3 ARG 74 - HD3 ARG 378 lone 3 95 - 3 - 4.0/993=1 HB3 ARG 74 - HD3 ARG 78 lone 3 95 - 3 - 4.0/993=1 HG LEU 87 - HD3 ARG 378 lone 2 73 - 2 - HB3 ARG 124 - HD3 ARG 378 lone 2 93 - 2 - HB3 GLU 41 - HD3 ARG 378 lone 2 97 - 2 - HG LEU 87 - HD3 ARG 78 lone 2 73 - 2 - HB3 ARG 124 - HD3 ARG 78 lone 2 93 - 2 - HB3 GLU 41 - HD3 ARG 78 lone 2 97 - 2 - HB2 LEU 45 - HD3 ARG 378 lone 1 60 - 1 - HB2 LEU 45 - HD3 ARG 78 lone 1 60 - 1 - 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 - 3.9=100 HB2 ARG 78 + HD3 ARG 378 OK 86 100 - 86 - 2816/3.0=13, 2807/1.8=13...(28) HB3 ARG 108 - HD3 ARG 378 OK 20 100 - 20 - 2807/1.8=3, 2816/3.0=2...(9) HB3 ARG 108 - HD3 ARG 78 OK 19 100 - 20 - 2807/1.8=2, 2816/3.0=2...(9) HB3 LEU 87 - HD3 ARG 378 lone 3 90 - 3 - HB3 LEU 87 - HD3 ARG 78 lone 3 90 - 3 - QG ARG 124 - HD3 ARG 378 lone 1 68 - 2 - QG ARG 124 - HD3 ARG 78 lone 1 68 - 2 - QB GLN 91 - HD3 ARG 378 lone 1 81 - 1 - QB GLN 91 - HD3 ARG 78 lone 1 81 - 1 - HG LEU 89 - HD3 ARG 378 lone 0 68 - 1 - HG LEU 89 - HD3 ARG 78 lone 0 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 87 100 - 87 - 3.0/2794=11, 2814/3.0=11...(34) HB3 LYS 80 - HD3 ARG 378 OK 15 85 - 18 - 2805/1.8=2, 2814/3.0=2...(6) HB3 LYS 80 - HD3 ARG 78 OK 14 85 - 17 - 2805/1.8=2, 2814/3.0=2...(6) HB3 LEU 118 - HD3 ARG 378 OK 12 95 - 12 - 4.6/1307=3, 2805/1.8=1 HB3 LEU 118 - HD3 ARG 78 OK 11 95 - 11 - 4.6/1307=2, 2805/1.8=1 HB2 ARG 44 - HD3 ARG 378 lone 4 76 - 5 - HB2 ARG 44 - HD3 ARG 78 lone 4 76 - 5 - ?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 - 3.9=100 HB3 ARG 78 + HD3 ARG 378 OK 86 100 - 86 - 1.8/2798=14, 2.9/2799=11...(28) QG ARG 108 - HD3 ARG 378 OK 22 100 - 22 - 2.5/2798=3, 1286/3.8=3...(10) QG ARG 108 - HD3 ARG 78 OK 21 100 - 21 - 2.5/2798=3, 1286/3.9=3...(10) HB2 LEU 96 - HD3 ARG 378 OK 13 96 - 14 - 3.0/3343=3, 3.1/8179=2...(5) HB2 LEU 96 - HD3 ARG 78 OK 13 96 - 14 - 3.0/3343=3, 3.1/8179=2...(4) HB3 LEU 68 - HD3 ARG 78 lone 7 89 - 8 - HB3 LEU 68 - HD3 ARG 378 lone 7 89 - 8 - QB ALA 117 - HD3 ARG 378 lone 6 97 - 6 - 2.9/1289=1 QB ALA 117 - HD3 ARG 78 lone 6 97 - 6 - 2.9/1289=1 HG3 ARG 70 - HD3 ARG 378 lone 4 100 - 4 - HG3 ARG 70 - HD3 ARG 78 lone 4 100 - 4 - QB ALA 63 - HD3 ARG 378 lone 2 89 - 2 - QB ALA 63 - HD3 ARG 78 lone 2 89 - 2 - ?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 = 0.66: QD1 LEU 86 + HD3 ARG 78 OK 42 98 - 43 - 2809/1.8=16, 3059=9...(12) QD1 LEU 86 + HD3 ARG 378 OK 41 98 - 42 - 2809/1.8=15, 3059=9...(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): 5 out of 24 assignments used, quality = 0.96: QD2 LEU 86 + HD3 ARG 78 OK 57 99 - 57 - 2.1/2801=20, ~2809=12...(15) QD2 LEU 86 + HD3 ARG 378 OK 56 99 - 57 - 2.1/2801=20, ~2809=12...(15) QG2 VAL 77 + HD3 ARG 378 OK 45 97 - 46 - 4.3/1021=11, ~2792=7...(13) QG1 VAL 77 + HD3 ARG 378 OK 41 99 - 42 - 4.3/1021=11, ~2792=7...(11) QG2 VAL 77 + HD3 ARG 78 OK 41 97 - 42 - 4.3/1021=10, ~2792=7...(13) QG1 VAL 77 - HD3 ARG 78 OK 38 99 - 38 - 4.3/1021=10, ~2792=7...(10) HB3 LEU 96 - HD3 ARG 378 OK 14 73 - 19 - 3.0/3343=4, 3.1/8179=3...(6) HB3 LEU 96 - HD3 ARG 78 OK 14 73 - 19 - 3.0/3343=4, 3.1/8179=3...(6) QD2 LEU 118 - HD3 ARG 378 OK 11 85 - 12 - 3.1/2799=2, 890/3.0=1 QD2 LEU 118 - HD3 ARG 78 poor 10 85 - 12 - 3.1/2799=2, 890/3.0=1 QG2 ILE 100 - HD3 ARG 78 lone 7 100 - 7 - QG2 ILE 100 - HD3 ARG 378 lone 7 100 - 7 - QD1 ILE 100 - HD3 ARG 78 lone 6 90 - 7 - QD1 ILE 100 - HD3 ARG 378 lone 6 90 - 7 - QG1 VAL 88 - HD3 ARG 78 lone 5 97 - 5 - QG1 VAL 88 - HD3 ARG 378 lone 5 97 - 5 - QQG VAL 104 - HD3 ARG 378 lone 3 73 - 4 - QQG VAL 104 - HD3 ARG 78 lone 3 73 - 4 - ?HB3 LEU 73 - HD3 ARG 78 lone 2 100 - 2 - ?HB3 LEU 73 - HD3 ARG 378 lone 2 100 - 2 - QD2 LEU 122 - HD3 ARG 78 lone 2 63 - 3 - QD2 LEU 122 - HD3 ARG 378 lone 2 63 - 3 - QD1 LEU 122 - HD3 ARG 78 lone 2 65 - 2 - QD1 LEU 122 - HD3 ARG 378 lone 2 65 - 2 - Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 8 out of 66 assignments used, quality = 0.87: HG3 MET 83 + HD2 ARG 378 OK 41 99 - 41 - 3.3/1642=15, 2953/3.8=9...(12) HG3 MET 83 + HD2 ARG 78 OK 40 99 - 40 - 3.3/1642=14, 2953/3.9=8...(13) QB GLU 67 + HD3 ARG 366 OK 20 48 - 43 - ~949=7, ~2436=6...(11) QB GLU 67 + HD2 ARG 366 OK 18 46 - 39 - ~2434=7, ~952=5, ~2437=5...(11) QB GLU 67 + HD3 ARG 66 OK 16 48 - 33 - ~952=8, 4.7/1292=5...(8) QB GLU 67 + HD2 ARG 66 OK 13 46 - 29 - ~952=8, ~2434=5...(8) HB2 LEU 118 + HD2 ARG 378 OK 12 76 - 15 - 4.6/1306=2, ~2799=2...(5) HB2 LEU 118 + HD2 ARG 78 OK 11 76 - 14 - 4.6/1306=2, ~2799=2...(4) QG GLU 53 - HD2 ARG 378 lone 9 98 - 9 - ~3899=1, 2.5/2819=1 QG GLU 53 - HD2 ARG 78 lone 9 98 - 9 - ~3899=1, 2.5/2819=1 HB3 GLN 64 - HD3 ARG 366 poor 8 70 - 12 - 4.6/2433=5, ~2422=2...(4) HB2 LEU 68 - HD2 ARG 78 lone 8 85 - 9 - 3.1/2508=2, 3.1/2496=1...(4) HB2 LEU 68 - HD2 ARG 378 lone 8 85 - 9 - 3.1/2508=2, 3.1/2496=1...(4) HB3 GLN 64 - HD3 ARG 66 poor 8 70 - 11 - 4.6/2433=5, ~2422=2...(4) HB3 GLN 64 - HD2 ARG 366 poor 7 68 - 11 - 4.6/2435=5, ~2421=2...(4) HB3 GLN 64 - HD2 ARG 66 poor 7 68 - 11 - 4.6/2435=5, ~2421=2...(4) HB2 LEU 68 - HD3 ARG 66 poor 6 53 - 11 - ~2504=2, 3.1/2496=2...(5) HB2 LEU 68 - HD3 ARG 366 poor 6 53 - 11 - ~2504=2, 3.1/2496=2...(5) HB2 LEU 68 - HD2 ARG 66 poor 5 51 - 10 - ~2504=2, 3.1/2508=1...(6) HB2 LEU 68 - HD2 ARG 366 poor 5 51 - 10 - ~2504=2, 3.1/2508=1...(6) HG3 MET 83 - HD2 ARG 366 lone 3 66 - 5 - ~1642=1 HG3 MET 83 - HD2 ARG 66 lone 3 66 - 5 - ~1642=1 QB GLU 85 - HD2 ARG 378 lone 3 81 - 3 - 3.4/2836=2 QB GLU 85 - HD2 ARG 78 lone 3 81 - 3 - 3.4/2836=2 HG3 MET 83 - HD3 ARG 366 lone 3 69 - 4 - 3.3/1642=2 HG3 MET 83 - HD3 ARG 66 lone 3 69 - 4 - 3.3/1642=2 HB2 GLU 60 - HD3 ARG 366 lone 2 55 - 4 - HB2 GLU 60 - HD3 ARG 66 lone 2 55 - 4 - HB2 GLU 60 - HD2 ARG 366 lone 2 53 - 4 - HB2 GLU 60 - HD2 ARG 66 lone 2 53 - 4 - HB3 GLN 64 - HD2 ARG 78 lone 2 100 - 2 - HB3 GLN 64 - HD2 ARG 378 lone 2 100 - 2 - QB GLN 71 - HD2 ARG 378 lone 2 100 - 2 - QB GLN 71 - HD2 ARG 78 lone 2 100 - 2 - QB GLU 114 - HD3 ARG 366 lone 1 34 - 4 - ~2418=1, ~2422=1 QB GLU 114 - HD3 ARG 66 lone 1 34 - 4 - ~2418=1, ~2422=1 QB GLU 114 - HD2 ARG 366 lone 1 32 - 4 - ~2418=1 QB GLU 114 - HD2 ARG 66 lone 1 32 - 4 - ~2418=1 HB2 LEU 118 - HD2 ARG 366 lone 1 44 - 3 - HB2 LEU 118 - HD2 ARG 66 lone 1 44 - 3 - HB2 GLU 60 - HD2 ARG 378 lone 1 87 - 1 - QB GLU 67 - HD2 ARG 378 lone 1 78 - 2 - QB GLU 67 - HD2 ARG 78 lone 1 78 - 2 - HB2 GLU 60 - HD2 ARG 78 lone 1 87 - 1 - QB GLN 71 - HD3 ARG 366 lone 1 70 - 2 - QB GLN 71 - HD3 ARG 66 lone 1 70 - 2 - QB GLU 85 - HD2 ARG 366 lone 1 48 - 2 - QB GLU 85 - HD3 ARG 366 lone 1 50 - 2 - QB GLN 71 - HD2 ARG 366 lone 1 68 - 2 - QB GLU 85 - HD2 ARG 66 lone 1 48 - 2 - QB GLU 85 - HD3 ARG 66 lone 1 50 - 2 - QB GLN 71 - HD2 ARG 66 lone 1 68 - 2 - QG GLU 53 - HD2 ARG 366 lone 1 64 - 2 - QG GLU 53 - HD2 ARG 66 lone 1 64 - 2 - QG GLU 53 - HD3 ARG 366 lone 1 67 - 1 - HB2 LEU 118 - HD3 ARG 366 lone 1 46 - 2 - QG GLU 53 - HD3 ARG 66 lone 1 67 - 1 - HB2 LEU 118 - HD3 ARG 66 lone 1 46 - 2 - QG GLU 90 - HD2 ARG 78 lone 1 100 - 1 - QG GLU 90 - HD2 ARG 378 lone 1 100 - 1 - QB GLU 114 - HD2 ARG 378 lone 1 57 - 1 - QB GLU 114 - HD2 ARG 78 lone 1 57 - 1 - QG GLU 90 - HD3 ARG 366 lone 1 70 - 1 - QG GLU 90 - HD3 ARG 66 lone 1 70 - 1 - QG GLU 90 - HD2 ARG 366 lone 1 67 - 1 - QG GLU 90 - HD2 ARG 66 lone 1 67 - 1 - Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 2 out of 78 assignments used, quality = 0.98: HG2 ARG 78 + HD2 ARG 78 OK 90 90 - 100 - 3.0=100 HG2 ARG 78 + HD2 ARG 378 OK 75 90 - 83 - 3.0/2794=10, 1.8/2805=9...(33) QE MET 83 - HD2 ARG 378 OK 33 97 - 35 - 1642=14, 1645/3.8=6...(9) QE MET 83 - HD2 ARG 78 OK 32 97 - 33 - 1642=13, 1645/3.9=6...(9) HG LEU 86 - HD2 ARG 78 OK 26 81 - 32 - 2.1/2809=10, ~2801=8...(10) HG LEU 86 - HD2 ARG 378 OK 26 81 - 32 - 2.1/2809=9, ~2801=8...(10) HB2 LEU 86 - HD2 ARG 78 OK 24 83 - 30 - 3.1/2809=8, ~2801=6...(10) HB2 LEU 86 - HD2 ARG 378 OK 24 83 - 29 - 3.1/2809=8, ~2801=6...(10) HB2 ARG 108 - HD2 ARG 378 OK 12 81 - 16 - 1.8/2807=2, ~2798=2...(8) HB2 ARG 108 - HD2 ARG 78 OK 12 81 - 15 - 1.8/2807=2, ~2798=2...(7) HB3 GLU 53 - HD2 ARG 378 lone 7 99 - 7 - QB ARG 48 - HD2 ARG 378 lone 7 100 - 7 - ~745=2 HB3 GLU 53 - HD2 ARG 78 lone 6 99 - 6 - QB ARG 48 - HD2 ARG 78 lone 6 100 - 6 - ~745=1 HG2 ARG 78 - HD3 ARG 366 lone 5 58 - 8 - HG2 ARG 78 - HD2 ARG 366 lone 5 56 - 8 - HG2 ARG 78 - HD2 ARG 66 lone 5 56 - 8 - HG2 ARG 78 - HD3 ARG 66 lone 5 58 - 8 - QB LEU 84 - HD2 ARG 378 lone 5 60 - 8 - 3.2/2835=1 QB LEU 84 - HD2 ARG 78 lone 5 60 - 8 - 3.2/2835=1 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 QE MET 83 - HD3 ARG 366 lone 2 65 - 4 - 1642=1 QE MET 83 - HD3 ARG 66 lone 2 65 - 3 - 1642=1 HG LEU 86 - HD3 ARG 66 lone 2 50 - 4 - ~3060=1 HG LEU 86 - HD3 ARG 366 lone 2 50 - 4 - ~3060=1 HB2 LEU 86 - HD3 ARG 66 lone 2 52 - 3 - HB2 LEU 86 - HD3 ARG 366 lone 2 52 - 3 - HB3 ARG 74 - HD2 ARG 378 lone 2 95 - 2 - HG LEU 86 - HD2 ARG 66 lone 2 48 - 3 - 2.1/3060=1 HB3 ARG 74 - HD2 ARG 78 lone 2 95 - 2 - HG LEU 86 - HD2 ARG 366 lone 2 48 - 3 - 2.1/3060=1 HB2 LEU 86 - HD2 ARG 66 lone 1 50 - 3 - 3.1/3060=1 HB2 LEU 86 - HD2 ARG 366 lone 1 50 - 3 - 3.1/3060=1 HG LEU 87 - HD2 ARG 378 lone 1 73 - 2 - HB3 ARG 124 - HD2 ARG 378 lone 1 93 - 1 - HG LEU 87 - HD2 ARG 78 lone 1 73 - 2 - HB3 ARG 124 - HD2 ARG 78 lone 1 93 - 1 - QB ARG 48 - HD3 ARG 366 lone 1 71 - 2 - HB3 ARG 74 - HD3 ARG 366 lone 1 62 - 2 - QB ARG 48 - HD3 ARG 66 lone 1 71 - 2 - HB3 ARG 74 - HD3 ARG 66 lone 1 62 - 2 - HB3 ARG 74 - HD2 ARG 366 lone 1 60 - 2 - HB3 GLU 41 - HD2 ARG 378 lone 1 97 - 1 - HB3 ARG 74 - HD2 ARG 66 lone 1 60 - 2 - QB LEU 84 - HD2 ARG 366 lone 1 34 - 4 - HB3 GLU 41 - HD2 ARG 78 lone 1 97 - 1 - QB LEU 84 - HD2 ARG 66 lone 1 34 - 4 - QB LEU 84 - HD3 ARG 366 lone 1 35 - 3 - QB LEU 84 - HD3 ARG 66 lone 1 35 - 3 - QB ARG 48 - HD2 ARG 366 lone 1 68 - 1 - QB ARG 48 - HD2 ARG 66 lone 1 68 - 1 - HG LEU 87 - HD3 ARG 66 lone 1 45 - 2 - HG LEU 87 - HD3 ARG 366 lone 1 45 - 2 - HB2 LEU 45 - HD2 ARG 378 lone 1 60 - 1 - HG LEU 87 - HD2 ARG 66 lone 1 43 - 2 - HG LEU 87 - HD2 ARG 366 lone 1 43 - 2 - HB2 LEU 45 - HD2 ARG 78 lone 1 60 - 1 - HB2 LEU 45 - HD3 ARG 366 lone 1 35 - 2 - HB2 LEU 45 - HD3 ARG 66 lone 1 35 - 2 - HB2 LEU 45 - HD2 ARG 366 lone 1 34 - 2 - HB2 LEU 45 - HD2 ARG 66 lone 1 34 - 2 - HB3 GLU 53 - HD2 ARG 366 lone 0 66 - 1 - HB3 GLU 53 - HD2 ARG 66 lone 0 66 - 1 - HB3 GLU 53 - HD3 ARG 366 lone 0 69 - 1 - HB3 GLU 53 - HD3 ARG 66 lone 0 69 - 1 - HB2 ARG 108 - HD3 ARG 366 lone 0 50 - 1 - HB2 ARG 108 - HD3 ARG 66 lone 0 50 - 1 - HB2 ARG 108 - HD2 ARG 366 lone 0 48 - 1 - HB2 ARG 108 - HD2 ARG 66 lone 0 48 - 1 - HB3 GLU 41 - HD3 ARG 366 lone 0 65 - 0 - HB3 GLU 41 - HD3 ARG 66 lone 0 65 - 0 - HB3 GLU 41 - HD2 ARG 366 lone 0 62 - 0 - 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 85 100 - 85 - 2799/1.8=12, 2814/3.0=11...(32) HB3 LYS 80 - HD2 ARG 378 OK 17 85 - 20 - 2799/1.8=2, 2814/3.0=2...(11) HB3 LYS 80 - HD2 ARG 78 OK 16 85 - 19 - 2799/1.8=2, 2814/3.0=2...(11) HB3 LEU 118 - HD2 ARG 378 OK 10 95 - 11 - 2799/1.8=2, 4.6/1306=1 HB3 LYS 80 - HD2 ARG 366 OK 10 51 - 20 - 2850/3.2=2, 3.0/285=2...(9) HB3 LYS 80 - HD3 ARG 366 OK 10 53 - 19 - 2850/3.2=2, ~2423=2...(10) HB3 LYS 80 - HD2 ARG 66 poor 10 51 - 20 - 2850/3.2=2, 3.0/285=2...(9) HB3 LYS 80 - HD3 ARG 66 poor 10 53 - 19 - 2850/3.2=2, ~2423=2...(10) HB3 LEU 118 - HD2 ARG 78 poor 10 95 - 10 - 2799/1.8=2, 4.6/1306=1 HG3 ARG 78 - HD3 ARG 366 lone 6 71 - 8 - HG3 ARG 78 - HD3 ARG 66 lone 6 71 - 8 - HG3 ARG 78 - HD2 ARG 366 lone 6 68 - 9 - HG3 ARG 78 - HD2 ARG 66 lone 6 68 - 9 - 1.8/2819=1 HB2 ARG 44 - HD2 ARG 378 lone 3 76 - 5 - HB2 ARG 44 - HD2 ARG 78 lone 3 76 - 4 - HB3 LEU 118 - HD2 ARG 366 lone 1 60 - 2 - HB3 LEU 118 - HD2 ARG 66 lone 1 60 - 2 - HB2 ARG 44 - HD2 ARG 66 lone 1 44 - 2 - HB2 ARG 44 - HD2 ARG 366 lone 1 44 - 2 - HB2 ARG 44 - HD3 ARG 66 lone 1 46 - 2 - HB2 ARG 44 - HD3 ARG 366 lone 1 46 - 2 - HB3 LEU 118 - HD3 ARG 366 lone 1 62 - 1 - HB3 LEU 118 - HD3 ARG 66 lone 1 62 - 1 - ?HB3 LEU 73 - HD2 ARG 378 lone 0 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 = 0.98: HB3 ARG 78 + HD2 ARG 78 OK 90 100 - 90 - 3.9=83, 1.8/2807=13...(11) HB3 ARG 78 + HD2 ARG 378 OK 81 100 - 81 - 1.8/2807=11, 2800/1.8=9...(31) QG ARG 108 - HD2 ARG 378 OK 18 100 - 18 - 2800/1.8=2, 1286/3.8=2...(7) QG ARG 108 - HD2 ARG 78 OK 17 100 - 17 - 2800/1.8=2, 1286/3.9=2...(6) HB2 LEU 96 - HD2 ARG 378 lone 9 96 - 9 - ~3343=2, 2800/1.8=1, ~8179=1 HB2 LEU 96 - HD2 ARG 78 lone 9 96 - 9 - ~3343=2, 2800/1.8=1, ~8179=1 HB3 LEU 68 - HD2 ARG 78 lone 7 89 - 8 - HB3 LEU 68 - HD2 ARG 378 lone 7 89 - 8 - QB ALA 63 - HD3 ARG 366 lone 5 57 - 10 - ~2418=2, ~2422=2...(5) HB3 ARG 78 - HD2 ARG 366 lone 5 67 - 8 - HB3 ARG 78 - HD2 ARG 66 lone 5 67 - 8 - QB ALA 63 - HD2 ARG 366 lone 5 54 - 10 - ~2418=2, ~2421=2...(5) QB ALA 63 - HD3 ARG 66 lone 5 57 - 9 - ~2418=2, ~2422=2...(5) HB3 ARG 78 - HD3 ARG 366 lone 5 70 - 7 - HB3 ARG 78 - HD3 ARG 66 lone 5 70 - 7 - QB ALA 117 - HD2 ARG 378 lone 5 97 - 5 - QB ALA 63 - HD2 ARG 66 lone 5 54 - 9 - ~2418=2, ~2421=2...(5) QB ALA 117 - HD2 ARG 78 lone 5 97 - 5 - HB2 LEU 96 - HD3 ARG 366 lone 4 63 - 7 - HB2 LEU 96 - HD2 ARG 366 lone 4 61 - 7 - HB2 LEU 96 - HD3 ARG 66 lone 4 63 - 6 - HB2 LEU 96 - HD2 ARG 66 lone 4 61 - 7 - HG3 ARG 70 - HD2 ARG 378 lone 4 100 - 4 - HG3 ARG 70 - HD2 ARG 78 lone 4 100 - 4 - HB3 LEU 68 - HD3 ARG 66 lone 3 57 - 6 - ~2504=1 HB3 LEU 68 - HD3 ARG 366 lone 3 57 - 6 - ~2504=1 HB3 LEU 68 - HD2 ARG 66 lone 3 54 - 6 - ~2504=1 HB3 LEU 68 - HD2 ARG 366 lone 3 54 - 6 - ~2504=1 QB ALA 63 - HD2 ARG 378 lone 1 89 - 2 - QB ALA 63 - HD2 ARG 78 lone 1 89 - 1 - QG ARG 108 - HD3 ARG 366 lone 1 70 - 1 - QG ARG 108 - HD3 ARG 66 lone 1 70 - 1 - QB ALA 117 - HD2 ARG 366 lone 1 63 - 1 - QB ALA 117 - HD2 ARG 66 lone 1 63 - 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 366 lone 0 66 - 1 - QB ALA 117 - HD3 ARG 66 lone 0 66 - 1 - ?HB3 LEU 73 - HD2 ARG 378 lone 0 58 - 1 - ?HB3 LEU 73 - HD2 ARG 78 lone 0 58 - 1 - HG3 ARG 70 - HD3 ARG 366 lone 0 70 - 1 - HG3 ARG 70 - HD3 ARG 66 lone 0 70 - 1 - HG3 ARG 70 - HD2 ARG 366 lone 0 67 - 1 - HG3 ARG 70 - HD2 ARG 66 lone 0 67 - 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 = 0.99: HB2 ARG 78 + HD2 ARG 78 OK 94 100 - 94 - 3.9=89, 2816/3.0=17...(10) HB2 ARG 78 + HD2 ARG 378 OK 83 100 - 83 - 2798/1.8=13, 2816/3.0=12...(29) HB3 ARG 108 - HD2 ARG 378 OK 17 100 - 17 - 2798/1.8=3, 2816/3.0=2...(7) HB3 ARG 108 - HD2 ARG 78 OK 16 100 - 17 - 2798/1.8=3, 2816/3.0=2...(6) HB2 ARG 78 - HD2 ARG 366 lone 5 68 - 8 - HB2 ARG 78 - HD2 ARG 66 lone 5 68 - 8 - 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 66 lone 3 58 - 5 - 4.2/2440=3 HB3 LEU 87 - HD3 ARG 366 lone 3 58 - 5 - 4.2/2440=3 HB3 LEU 87 - HD2 ARG 378 lone 3 90 - 3 - HB3 LEU 87 - HD2 ARG 78 lone 2 90 - 3 - QB GLN 91 - HD2 ARG 366 lone 2 48 - 3 - QB GLN 91 - HD2 ARG 66 lone 1 48 - 3 - QG ARG 124 - HD2 ARG 378 lone 1 68 - 2 - QG ARG 124 - HD2 ARG 78 lone 1 68 - 2 - QB GLN 91 - HD3 ARG 366 lone 1 50 - 2 - QB GLN 91 - HD3 ARG 66 lone 1 50 - 2 - QB GLN 91 - HD2 ARG 378 lone 1 81 - 1 - HG LEU 89 - HD2 ARG 66 lone 1 39 - 3 - HG LEU 89 - HD2 ARG 366 lone 1 39 - 3 - QB GLN 91 - HD2 ARG 78 lone 1 81 - 1 - HG LEU 89 - HD3 ARG 366 lone 1 41 - 2 - HG LEU 89 - HD3 ARG 66 lone 1 41 - 2 - HB3 LEU 87 - HD2 ARG 66 lone 1 56 - 1 - HB3 LEU 87 - HD2 ARG 366 lone 1 56 - 1 - HB3 ARG 108 - HD3 ARG 366 lone 1 70 - 1 - HB3 ARG 108 - HD3 ARG 66 lone 1 70 - 1 - HB3 ARG 108 - HD2 ARG 366 lone 0 67 - 1 - HB3 ARG 108 - HD2 ARG 66 lone 0 67 - 1 - HG LEU 89 - HD2 ARG 378 lone 0 68 - 1 - HG LEU 89 - HD2 ARG 78 lone 0 68 - 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 = 0.96: QD2 LEU 86 + HD2 ARG 78 OK 49 99 - 50 - 2.1/2809=15, ~2801=13...(14) QD2 LEU 86 + HD2 ARG 378 OK 49 99 - 49 - 2.1/2809=15, ~2801=13...(13) QG2 VAL 77 + HD2 ARG 378 OK 40 97 - 42 - 4.3/1020=8, ~2792=6...(11) QG1 VAL 88 + HD3 ARG 366 OK 38 65 - 58 - 3147/3.2=9, ~2411=8...(13) QG1 VAL 77 + HD2 ARG 378 OK 37 99 - 38 - 4.3/1020=8, ~2792=6...(11) QG1 VAL 88 + HD3 ARG 66 OK 37 65 - 58 - 3147/3.2=9, ~2411=8...(14) QG2 VAL 77 - HD2 ARG 78 OK 37 97 - 38 - 4.3/1020=8, ~2792=6...(10) QG1 VAL 88 - HD2 ARG 366 OK 35 62 - 56 - 3147/3.2=9, ~2411=8...(13) QG1 VAL 88 - HD2 ARG 66 OK 34 62 - 55 - 3147/3.2=9, ~2411=8...(13) QG1 VAL 77 - HD2 ARG 78 OK 34 99 - 34 - 4.3/1020=8, ~2792=6...(10) QG2 ILE 100 - HD2 ARG 366 OK 13 67 - 19 - 2412/2.5=3, 2426/3.2=3...(8) QG2 ILE 100 - HD2 ARG 66 OK 12 67 - 19 - 2412/2.5=3, 2426/3.2=3...(8) QG2 ILE 100 - HD3 ARG 366 OK 12 70 - 18 - 2412/2.5=3, 2426/3.2=3...(8) QG2 ILE 100 - HD3 ARG 66 OK 12 70 - 17 - 2412/2.5=3, 2426/3.2=3...(8) HB3 LEU 96 - HD2 ARG 378 OK 10 73 - 14 - ~3343=2, ~8179=2...(6) HB3 LEU 96 - HD2 ARG 78 poor 10 73 - 13 - ~3343=2, ~8179=2...(6) QD2 LEU 118 - HD2 ARG 378 poor 10 85 - 11 - 890/3.0=1, 3.1/2805=1, ~2799=1 QD2 LEU 118 - HD2 ARG 78 poor 9 85 - 10 - 890/3.0=1, 3.1/2805=1, ~2799=1 QD1 ILE 100 - HD3 ARG 366 poor 9 58 - 15 - 2722/2.5=2, ~2412=2...(9) QD1 ILE 100 - HD3 ARG 66 poor 9 58 - 15 - 2722/2.5=2, ~2412=2...(9) QD1 ILE 100 - HD2 ARG 366 poor 8 56 - 15 - 2722/2.5=2, ~2412=2...(9) QD1 ILE 100 - HD2 ARG 66 poor 8 56 - 15 - 2722/2.5=2, ~2412=2...(9) QD2 LEU 86 - HD3 ARG 366 lone 5 69 - 8 - ~3060=2, 2.1/2809=1 QD2 LEU 86 - HD3 ARG 66 lone 5 69 - 8 - ~3060=2, 2.1/2809=1 QD1 LEU 122 - HD3 ARG 366 poor 5 39 - 13 - 4014/3.2=1, ~2410=1...(7) HB3 LEU 96 - HD2 ARG 366 poor 5 43 - 12 - 2426/3.2=2, 2412/2.5=2 HB3 LEU 96 - HD3 ARG 366 poor 5 45 - 11 - 2426/3.2=2, 2412/2.5=2 QD1 LEU 122 - HD3 ARG 66 poor 5 39 - 12 - 4014/3.2=1, ~2410=1...(5) HB3 LEU 96 - HD2 ARG 66 poor 5 43 - 11 - 2426/3.2=2, 2412/2.5=2 QD2 LEU 122 - HD3 ARG 366 poor 5 37 - 13 - ~4014=1, ~2410=1...(7) QD1 LEU 122 - HD2 ARG 366 poor 5 37 - 13 - 4014/3.2=1, ~2410=1...(8) HB3 LEU 96 - HD3 ARG 66 poor 5 45 - 11 - 2426/3.2=2, 2412/2.5=2 QD2 LEU 86 - HD2 ARG 366 lone 5 66 - 7 - 2.1/3060=2 QD2 LEU 86 - HD2 ARG 66 lone 5 66 - 7 - 2.1/3060=2 QD2 LEU 122 - HD3 ARG 66 poor 5 37 - 12 - ~4014=1, ~2410=1...(5) QD1 LEU 122 - HD2 ARG 66 poor 5 37 - 12 - 4014/3.2=1, ~2410=1...(5) QD2 LEU 122 - HD2 ARG 366 poor 5 36 - 13 - ~4014=1, ~2410=1...(8) QD2 LEU 122 - HD2 ARG 66 poor 4 36 - 12 - ~4014=1, ~2410=1...(5) QG1 VAL 77 - HD2 ARG 366 lone 4 66 - 6 - QG1 VAL 77 - HD2 ARG 66 lone 4 66 - 6 - QG2 VAL 77 - HD2 ARG 366 lone 4 63 - 6 - QG1 VAL 77 - HD3 ARG 366 lone 4 68 - 6 - QG2 VAL 77 - HD2 ARG 66 lone 4 63 - 6 - QG2 VAL 77 - HD3 ARG 366 lone 4 66 - 6 - QG2 VAL 77 - HD3 ARG 66 lone 4 66 - 6 - QG1 VAL 88 - HD2 ARG 78 lone 4 97 - 4 - QG1 VAL 77 - HD3 ARG 66 lone 4 68 - 6 - QG1 VAL 88 - HD2 ARG 378 lone 4 97 - 4 - QG2 ILE 100 - HD2 ARG 78 lone 3 100 - 3 - QG2 ILE 100 - HD2 ARG 378 lone 3 100 - 3 - QD1 ILE 100 - HD2 ARG 78 lone 3 90 - 3 - QD1 ILE 100 - HD2 ARG 378 lone 3 90 - 3 - QD2 LEU 118 - HD2 ARG 366 lone 2 51 - 4 - QD2 LEU 118 - HD2 ARG 66 lone 2 51 - 4 - QD2 LEU 118 - HD3 ARG 366 lone 2 53 - 4 - QQG VAL 104 - HD2 ARG 378 lone 2 73 - 3 - QQG VAL 104 - HD2 ARG 78 lone 2 73 - 3 - QD2 LEU 118 - HD3 ARG 66 lone 2 53 - 4 - ?HB3 LEU 73 - HD2 ARG 78 lone 2 100 - 2 - ?HB3 LEU 73 - HD2 ARG 378 lone 2 100 - 2 - ?HB3 LEU 73 - HD2 ARG 366 lone 2 67 - 2 - ?HB3 LEU 73 - HD2 ARG 66 lone 2 67 - 2 - ?HB3 LEU 73 - HD3 ARG 366 lone 2 70 - 2 - ?HB3 LEU 73 - HD3 ARG 66 lone 1 70 - 2 - QD2 LEU 122 - HD2 ARG 78 lone 1 63 - 2 - QD2 LEU 122 - HD2 ARG 378 lone 1 63 - 2 - QD1 LEU 122 - HD2 ARG 78 lone 1 65 - 2 - QD1 LEU 122 - HD2 ARG 378 lone 1 65 - 2 - QQG VAL 104 - HD2 ARG 366 lone 1 43 - 2 - QQG VAL 104 - HD2 ARG 66 lone 1 43 - 2 - 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 = 0.70: QD1 LEU 86 + HD2 ARG 78 OK 46 98 - 47 - 2801/1.8=19, 3060=12...(12) QD1 LEU 86 + HD2 ARG 378 OK 45 98 - 46 - 2801/1.8=19, 3060=12...(12) QD1 LEU 86 - HD3 ARG 66 lone 4 67 - 6 - 3060/1.8=3 QD1 LEU 86 - HD3 ARG 366 lone 4 67 - 6 - 3060/1.8=3 QD1 LEU 86 - HD2 ARG 66 lone 3 64 - 5 - 3060=2 QD1 LEU 86 - HD2 ARG 366 lone 3 64 - 5 - 3060=2 ?HB3 LEU 73 - HD2 ARG 378 lone 2 91 - 2 - ?HB3 LEU 73 - HD2 ARG 78 lone 2 91 - 2 - ?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 = 0.61: HA HIS 51 + HD3 ARG 378 OK 38 97 - 40 - 2813/1.8=19, 2788/3.0=9...(8) HA HIS 51 + HD3 ARG 78 OK 37 97 - 38 - 2813/1.8=18, 2788/3.0=9...(8) HA PRO 97 - HD3 ARG 378 poor 7 57 - 12 - 2813/1.8=2, 2.5/1552=2...(5) HA PRO 97 - HD3 ARG 78 poor 7 57 - 12 - 2813/1.8=2, 2.5/1552=2...(5) Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.28 A): 6 out of 6 assignments used, quality = 0.67: HA MET 83 + HD3 ARG 378 OK 20 89 - 22 - ~1067=7, 3062/2801=3...(9) HA MET 83 + HD3 ARG 78 OK 19 89 - 22 - ~1067=7, 3062/2801=3...(9) HD3 PRO 40 + HD3 ARG 378 OK 19 87 - 22 - 1550=8, 1.8/1552=5, 4.8/642=3 HD3 PRO 40 + HD3 ARG 78 OK 19 87 - 21 - 1550=8, 1.8/1552=5, 4.8/642=3 HD2 PRO 109 + HD3 ARG 378 OK 12 87 - 14 - 4.8/2798=3, 4.4/2800=3...(6) HD2 PRO 109 + HD3 ARG 78 OK 12 87 - 14 - 4.8/2798=3, 4.4/2800=2...(6) Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 2 out of 12 assignments used, quality = 0.46: HA HIS 51 + HD2 ARG 378 OK 27 97 - 28 - 2810/1.8=12, 2788/3.0=6...(5) HA HIS 51 + HD2 ARG 78 OK 26 97 - 27 - 2810/1.8=12, 2788/3.0=6...(5) HA PRO 97 - HD2 ARG 378 lone 3 57 - 6 - 2810/1.8=2, 2790/3.0=1, ~1552=1 HA PRO 97 - HD2 ARG 78 lone 3 57 - 6 - 2810/1.8=2, 2790/3.0=1, ~1552=1 HA HIS 51 - HD2 ARG 366 lone 1 62 - 2 - HA HIS 51 - HD2 ARG 66 lone 1 62 - 2 - HA HIS 51 - HD3 ARG 366 lone 1 65 - 2 - HA HIS 51 - HD3 ARG 66 lone 1 65 - 2 - HA PRO 97 - HD2 ARG 366 lone 0 32 - 1 - HA PRO 97 - HD2 ARG 66 lone 0 32 - 0 - HA PRO 97 - HD3 ARG 366 lone 0 34 - 0 - HA PRO 97 - HD3 ARG 66 lone 0 34 - 0 - 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 79 100 - 79 - 2.9/2816=10, 2791=8...(38) HB3 LYS 80 - HG2 ARG 378 OK 14 85 - 16 - 2851=2, ~2886=1...(5) HB3 LYS 80 - HG2 ARG 78 OK 13 85 - 15 - 2851=1, 2799/3.0=1...(4) HG3 ARG 78 - HB3 GLU 353 lone 7 78 - 9 - 2834/4.0=2, 2791=1 HG3 ARG 78 - HB3 GLU 53 lone 7 78 - 9 - 2834/3.8=2, 2791=1 HB3 LEU 118 - HG2 ARG 378 lone 7 95 - 7 - HB3 LEU 118 - HG2 ARG 78 lone 6 95 - 7 - HB2 ARG 44 - HG2 ARG 378 lone 4 76 - 5 - HB2 ARG 44 - HG2 ARG 78 lone 4 76 - 5 - HB2 ARG 44 - HB3 GLU 53 lone 1 52 - 2 - HB2 ARG 44 - HB3 GLU 353 lone 1 52 - 2 - HB3 LEU 118 - HB3 GLU 353 lone 1 69 - 1 - HB3 LEU 118 - HB3 GLU 53 lone 1 69 - 1 - ?HB3 LEU 73 - HG2 ARG 378 lone 0 66 - 1 - ?HB3 LEU 73 - HG2 ARG 78 lone 0 66 - 1 - HB3 LYS 80 - HB3 GLU 53 lone 0 60 - 0 - HB3 LYS 80 - HB3 GLU 353 lone 0 60 - 0 - ?HB3 LEU 73 - HB3 GLU 353 lone 0 44 - 0 - ?HB3 LEU 73 - HB3 GLU 53 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 - 2.9=100 HB3 ARG 78 + HG2 ARG 378 OK 83 100 - 84 - 1.8/2816=14, 2.9/2814=9...(40) QG ARG 108 - HG2 ARG 378 OK 22 100 - 22 - 1285=3, 1286/2.9=3...(7) QG ARG 108 - HG2 ARG 78 OK 21 100 - 21 - 1285=3, 1286/2.9=2...(7) HB2 LEU 96 - HG2 ARG 378 lone 8 96 - 8 - HB2 LEU 96 - HG2 ARG 78 lone 7 96 - 8 - HB3 LEU 68 - HG2 ARG 78 lone 6 89 - 7 - HB3 LEU 68 - HG2 ARG 378 lone 6 89 - 6 - QB ALA 117 - HB3 GLU 353 lone 5 73 - 7 - QB ALA 117 - HB3 GLU 53 lone 5 73 - 7 - HG3 ARG 70 - HB3 GLU 53 lone 5 77 - 6 - 2596/3.0=1 HG3 ARG 70 - HB3 GLU 353 lone 5 77 - 6 - 2596/3.0=1 HG3 ARG 70 - HG2 ARG 378 lone 5 100 - 5 - HB3 ARG 78 - HB3 GLU 353 lone 5 77 - 6 - HB3 ARG 78 - HB3 GLU 53 lone 5 77 - 6 - HG3 ARG 70 - HG2 ARG 78 lone 5 100 - 5 - QB ALA 117 - HG2 ARG 378 lone 4 97 - 4 - QB ALA 117 - HG2 ARG 78 lone 4 97 - 4 - QB ALA 63 - HB3 GLU 353 lone 3 63 - 5 - QB ALA 63 - HB3 GLU 53 lone 3 63 - 5 - QB ALA 63 - HG2 ARG 378 lone 1 89 - 1 - QB ALA 63 - HG2 ARG 78 lone 1 89 - 1 - HB2 LEU 96 - HB3 GLU 353 lone 1 71 - 2 - ~2079=1 HB2 LEU 96 - HB3 GLU 53 lone 1 71 - 2 - HB3 LEU 68 - HB3 GLU 53 lone 1 63 - 2 - HB3 LEU 68 - HB3 GLU 353 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 78 lone 0 58 - 1 - ?HB3 LEU 73 - HG2 ARG 378 lone 0 58 - 1 - ?HB3 LEU 73 - HB3 GLU 353 lone 0 39 - 0 - ?HB3 LEU 73 - HB3 GLU 53 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 = 0.98: HB2 ARG 78 + HG2 ARG 78 OK 93 100 - 93 - 2.9=91, 2807/3.0=6...(8) HB2 ARG 78 + HG2 ARG 378 OK 69 100 - 69 - 1.8/2815=7, 2821/1.8=6...(39) HB3 ARG 108 - HG2 ARG 378 OK 13 100 - 13 - 2.5/2815=1, 2782/2.9=1...(5) HB3 ARG 108 - HG2 ARG 78 OK 12 100 - 12 - 2.5/2815=1, 2782/2.9=1 HB2 ARG 78 - HB3 GLU 353 lone 3 78 - 4 - HB2 ARG 78 - HB3 GLU 53 lone 3 78 - 4 - HB3 LEU 87 - HG2 ARG 378 lone 2 90 - 3 - HB3 LEU 87 - HG2 ARG 78 lone 2 90 - 3 - 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 53 lone 0 77 - 0 - HB3 ARG 108 - HB3 GLU 353 lone 0 77 - 0 - HG LEU 89 - HG2 ARG 378 lone 0 68 - 0 - HG LEU 89 - HG2 ARG 78 lone 0 68 - 0 - HB3 LEU 87 - HB3 GLU 353 lone 0 65 - 0 - HB3 LEU 87 - HB3 GLU 53 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 353 lone 0 46 - 0 - HG LEU 89 - HB3 GLU 53 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 53 lone 0 22 - 0 - ?HB3 LEU 73 - HB3 GLU 353 lone 0 22 - 0 - Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 6 out of 48 assignments used, quality = 0.95: QD2 LEU 86 + HG2 ARG 78 OK 44 99 - 44 - ~2801=8, 3997/4.9=7...(14) QG2 VAL 77 + HG2 ARG 378 OK 42 97 - 43 - ~2792=6, 4.3/2829=6...(13) QD2 LEU 86 + HG2 ARG 378 OK 40 99 - 41 - ~2801=8, ~2809=6...(14) QG2 VAL 77 + HG2 ARG 78 OK 40 97 - 41 - 1738/4.9=7, ~2792=6...(13) QG1 VAL 77 + HG2 ARG 378 OK 39 99 - 39 - ~2792=6, 4.3/2829=6...(13) QG1 VAL 77 + HG2 ARG 78 OK 36 99 - 37 - 4.3/2829=6, ~2792=6...(13) HB3 LEU 96 - HG2 ARG 378 poor 8 73 - 11 - ~3343=1, 1.8/2815=1, ~8179=1 QD2 LEU 118 - HG2 ARG 378 lone 8 85 - 9 - 890/1.8=1 HB3 LEU 96 - HG2 ARG 78 poor 8 73 - 11 - ~3343=1, 1.8/2815=1, ~8179=1 QD2 LEU 118 - HG2 ARG 78 lone 7 85 - 9 - 890/1.8=1 QD2 LEU 86 - HB3 GLU 53 lone 4 76 - 5 - ~3056=2, 2079/2.5=1 QD2 LEU 86 - HB3 GLU 353 lone 4 76 - 5 - ~3056=2, 2079/2.5=1 QG1 VAL 88 - HG2 ARG 78 lone 4 97 - 4 - QG1 VAL 88 - HG2 ARG 378 lone 3 97 - 3 - QG2 ILE 100 - HG2 ARG 78 lone 3 100 - 3 - QD1 ILE 100 - HG2 ARG 78 lone 3 90 - 3 - QG2 ILE 100 - HG2 ARG 378 lone 3 100 - 3 - QD1 ILE 100 - HG2 ARG 378 lone 3 90 - 3 - QG2 VAL 77 - HB3 GLU 353 lone 2 73 - 3 - QG2 VAL 77 - HB3 GLU 53 lone 2 73 - 3 - QG1 VAL 77 - HB3 GLU 353 lone 2 76 - 3 - QD2 LEU 122 - HG2 ARG 78 lone 2 63 - 3 - 3997/4.9=1 QG1 VAL 77 - HB3 GLU 53 lone 2 76 - 2 - ?HB3 LEU 73 - HG2 ARG 78 lone 2 100 - 2 - QQG VAL 104 - HG2 ARG 78 lone 2 73 - 2 - QQG VAL 104 - HG2 ARG 378 lone 2 73 - 2 - ?HB3 LEU 73 - HG2 ARG 378 lone 2 100 - 2 - QD2 LEU 118 - HB3 GLU 353 lone 1 60 - 2 - QD2 LEU 118 - HB3 GLU 53 lone 1 60 - 2 - QG1 VAL 88 - HB3 GLU 353 lone 1 72 - 2 - QG1 VAL 88 - HB3 GLU 53 lone 1 72 - 2 - QG2 ILE 100 - HB3 GLU 353 lone 1 77 - 2 - QG2 ILE 100 - HB3 GLU 53 lone 1 77 - 2 - QD2 LEU 122 - HG2 ARG 378 lone 1 63 - 2 - HB3 LEU 96 - HB3 GLU 353 lone 1 50 - 2 - 2079/2.5=1 HB3 LEU 96 - HB3 GLU 53 lone 1 50 - 2 - 2079/2.5=1 QD1 LEU 122 - HG2 ARG 78 lone 1 65 - 2 - QD1 ILE 100 - HB3 GLU 353 lone 1 65 - 1 - QD1 ILE 100 - HB3 GLU 53 lone 1 65 - 1 - QD1 LEU 122 - HG2 ARG 378 lone 1 65 - 1 - ?HB3 LEU 73 - HB3 GLU 353 lone 1 77 - 1 - ?HB3 LEU 73 - HB3 GLU 53 lone 1 77 - 1 - QQG VAL 104 - HB3 GLU 53 lone 0 50 - 1 - QQG VAL 104 - HB3 GLU 353 lone 0 50 - 1 - QD1 LEU 122 - HB3 GLU 353 lone 0 44 - 0 - QD1 LEU 122 - HB3 GLU 53 lone 0 44 - 0 - QD2 LEU 122 - HB3 GLU 353 lone 0 42 - 0 - QD2 LEU 122 - HB3 GLU 53 lone 0 42 - 0 - 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 92 97 - 94 - 2799/1.8=16, 3.0/2814=14...(35) QB TYR 52 - HB3 GLU 353 OK 16 54 - 29 - ~2088=12, ~2084=6...(6) QB TYR 52 - HB3 GLU 53 OK 15 54 - 28 - ~2088=11, 4.0/803=9...(5) QB TYR 52 - HG2 ARG 378 OK 11 78 - 14 - 2793/1.8=2, 274/3.7=2...(5) QB TYR 52 - HG2 ARG 78 OK 11 78 - 14 - 2793/1.8=2, 279/2.9=1...(4) HB3 TRP 72 - HG2 ARG 78 OK 11 100 - 10 - 2793/1.8=1, 2781/2.9=1...(5) HB3 TRP 72 - HG2 ARG 378 OK 10 100 - 10 - 2793/1.8=1, 2781/2.9=1...(5) HA ARG 44 - HG2 ARG 78 poor 9 60 - 16 - ~2834=5, ~710=1...(5) HA ARG 44 - HG2 ARG 378 poor 9 60 - 16 - ~2834=5, ~710=1...(5) HD3 ARG 78 - HB3 GLU 353 poor 9 73 - 12 - 3899/3.0=1, 3.0/2814=1 HD3 ARG 78 - HB3 GLU 53 poor 9 73 - 12 - 3899/3.0=1, 3.0/2814=1 QB PRO 40 - HG2 ARG 378 poor 8 68 - 11 - ~1550=3, ~2812=3...(4) QB PRO 40 - HG2 ARG 78 poor 8 68 - 11 - ~1550=3, ~2812=3...(4) HA ARG 44 - HB3 GLU 53 lone 3 40 - 9 - 3899/3.0=2, 1845/4.7=1 HA ARG 44 - HB3 GLU 353 lone 3 40 - 8 - 3899/3.0=2, 1845/4.7=1 HB3 TRP 72 - HB3 GLU 53 lone 2 78 - 2 - HB3 TRP 72 - HB3 GLU 353 lone 2 78 - 2 - QB PRO 40 - HB3 GLU 353 lone 1 46 - 3 - QB PRO 40 - HB3 GLU 53 lone 1 46 - 3 - 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 91 100 - 91 - 2794/3.0=13, 3.0/2814=13...(33) HE2 LYS 80 - HG2 ARG 78 OK 20 95 - 21 - 2871/2.9=3, 1029/4.9=2...(10) HE2 LYS 80 - HG2 ARG 378 OK 20 95 - 21 - 2871/2.9=3, ~2872=2...(9) HD2 ARG 66 - HG2 ARG 78 poor 9 81 - 11 - HD2 ARG 66 - HG2 ARG 378 poor 9 81 - 11 - 2794/3.0=1 HD2 ARG 78 - HB3 GLU 353 lone 7 77 - 9 - 3.0/2814=1 HD2 ARG 78 - HB3 GLU 53 lone 7 77 - 9 - 3.0/2814=1 HB2 CYS 49 - HG2 ARG 78 lone 5 95 - 5 - HB2 CYS 49 - HG2 ARG 378 lone 4 95 - 5 - HB3 PHE 92 - HG2 ARG 78 lone 3 89 - 4 - HB3 PHE 92 - HG2 ARG 378 lone 3 89 - 4 - HB2 CYS 49 - HB3 GLU 353 lone 1 69 - 2 - HB2 CYS 49 - HB3 GLU 53 lone 1 69 - 2 - HE2 LYS 80 - HB3 GLU 353 lone 1 69 - 1 - HE2 LYS 80 - HB3 GLU 53 lone 1 69 - 1 - HD2 ARG 66 - HB3 GLU 353 lone 1 56 - 1 - HD2 ARG 66 - HB3 GLU 53 lone 1 56 - 1 - HB3 PHE 92 - HB3 GLU 53 lone 0 63 - 1 - HB3 PHE 92 - HB3 GLU 353 lone 0 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 90 100 - 90 - 2782=17, 2.9/2816=14...(30) QG ARG 108 - HB2 ARG 378 OK 27 100 - 28 - 1286=5, 1026/4.0=3...(13) QG ARG 108 - HB2 ARG 78 OK 27 100 - 27 - 1286=4, 1026/4.1=3...(13) HB3 LEU 68 - HB2 ARG 378 lone 8 89 - 9 - 2525/4.7=1 HB3 LEU 68 - HB2 ARG 78 lone 8 89 - 9 - 2525/4.7=1 HB2 LEU 96 - HB2 ARG 378 lone 7 96 - 7 - 2800/3.8=1 HB2 LEU 96 - HB2 ARG 78 lone 7 96 - 7 - 2800/3.9=1 HG3 ARG 70 - HB2 ARG 378 lone 6 100 - 6 - HG3 ARG 70 - HB2 ARG 78 lone 6 100 - 6 - QB ALA 117 - HB2 ARG 378 lone 6 97 - 6 - 3.6/2828=1 QB ALA 117 - HB2 ARG 78 lone 6 97 - 6 - 3.6/2828=1 QB ALA 63 - HB2 ARG 378 lone 2 89 - 2 - QB ALA 63 - HB2 ARG 78 lone 1 89 - 2 - ?HB3 LEU 73 - HB2 ARG 378 lone 0 58 - 1 - ?HB3 LEU 73 - HB2 ARG 78 lone 0 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 - 2.9=100 HG3 ARG 78 + HB2 ARG 378 OK 93 100 - 93 - 1.8/2816=17, 2787/3.0=12...(40) HB3 LYS 80 - HB2 ARG 378 OK 14 85 - 16 - 2814/2.9=2, ~2878=2...(8) HB3 LYS 80 - HB2 ARG 78 OK 12 85 - 14 - 2814/2.9=2, ~2878=1...(7) HB3 LEU 118 - HB2 ARG 378 lone 9 95 - 9 - 4.0/2828=1, 2799/3.8=1 HB3 LEU 118 - HB2 ARG 78 lone 8 95 - 9 - 4.0/2828=1, 2799/3.9=1 HB2 ARG 44 - HB2 ARG 378 lone 5 76 - 7 - 3.6/2780=2 HB2 ARG 44 - HB2 ARG 78 lone 5 76 - 7 - 3.6/2780=2 ?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 - 2.9=100 HG2 ARG 78 + HB3 ARG 378 OK 93 99 - 94 - 2816/1.8=16, 2815=13...(41) QE MET 83 + HB3 ARG 378 OK 53 100 - 53 - 1645=13, 1642/3.8=10...(15) QE MET 83 + HB3 ARG 78 OK 52 100 - 52 - 1645=12, 1642/3.9=10...(15) HB2 ARG 108 - HB3 ARG 378 OK 25 96 - 27 - 1.8/2782=4, ~1286=2...(14) HB2 ARG 108 - HB3 ARG 78 OK 25 96 - 26 - 1.8/2782=4, ~1286=2...(14) HB2 LEU 86 - HB3 ARG 78 OK 16 97 - 16 - ~2786=2, 2791/2.9=2...(8) HB2 LEU 86 - HB3 ARG 378 OK 15 97 - 16 - 2791/2.9=2, ~2786=2...(8) QB LEU 84 - HB3 ARG 378 OK 10 83 - 12 - 3.2/2824=2, 3013/4.0=1 QB LEU 84 - HB3 ARG 78 OK 10 83 - 12 - 3.2/2824=2, 3013/4.1=1 HB3 GLU 53 - HB3 ARG 378 lone 8 92 - 9 - 2814/2.9=1 HB3 GLU 53 - HB3 ARG 78 lone 8 92 - 9 - 2814/2.9=1 QB ARG 48 - HB3 ARG 378 lone 6 99 - 6 - QB ARG 48 - HB3 ARG 78 lone 6 99 - 6 - HB3 ARG 74 - HB3 ARG 378 lone 3 78 - 4 - HB3 ARG 74 - HB3 ARG 78 lone 3 78 - 4 - HB3 ARG 124 - HB3 ARG 378 lone 3 76 - 4 - HB3 ARG 124 - HB3 ARG 78 lone 3 76 - 4 - HG3 PRO 109 - HB3 ARG 378 lone 2 65 - 3 - HG3 PRO 109 - HB3 ARG 78 lone 2 65 - 3 - HB2 LEU 62 - HB3 ARG 378 lone 2 76 - 2 - HB2 LEU 62 - HB3 ARG 78 lone 2 76 - 2 - HB3 GLU 41 - HB3 ARG 378 lone 1 83 - 2 - HB3 GLU 41 - HB3 ARG 78 lone 1 83 - 1 - HB2 LEU 45 - HB3 ARG 378 lone 1 83 - 1 - HB2 LEU 45 - HB3 ARG 78 lone 1 83 - 1 - HG3 ARG 123 - HB3 ARG 378 lone 1 76 - 2 - HG3 ARG 123 - HB3 ARG 78 lone 1 76 - 1 - Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.29 A): 4 out of 10 assignments used, quality = 0.90: HG2 MET 83 + HB3 ARG 378 OK 62 97 - 64 - 2780/1.8=14, 3.3/1645=12...(18) HG2 MET 83 + HB3 ARG 78 OK 61 97 - 63 - 2780/1.8=14, 3.3/1645=12...(18) HD3 ARG 44 + HB3 ARG 378 OK 18 100 - 17 - 2780/1.8=4, 1799=3...(7) HD3 ARG 44 + HB3 ARG 78 OK 17 100 - 17 - 2780/1.8=4, 1799=3...(7) HB2 PRO 97 - HB3 ARG 378 lone 6 76 - 7 - ~2790=2, 2780/1.8=1, 1022/4.0=1 HB2 PRO 97 - HB3 ARG 78 lone 5 76 - 7 - ~2790=2, 2780/1.8=1, 1022/4.1=1 HB3 PHE 50 - HB3 ARG 378 lone 5 98 - 5 - 2025/4.0=2, 2780/1.8=1 HB3 PHE 50 - HB3 ARG 78 lone 5 98 - 5 - 2025/4.1=2, 2780/1.8=1 HB2 CYS 69 - HB3 ARG 378 lone 3 100 - 3 - HB2 CYS 69 - HB3 ARG 78 lone 3 100 - 3 - 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 - 4.1=100 H ARG 78 + HB3 ARG 378 OK 90 100 - 91 - 298/3.0=15, 3.0/2785=14...(27) H ARG 108 - HB3 ARG 378 OK 21 95 - 23 - 4.0/2782=3, 2826/1.8=3...(9) H ARG 108 - HB3 ARG 78 OK 21 95 - 23 - 4.0/2782=3, 2826/1.8=3...(10) H LEU 84 - HB3 ARG 378 OK 21 87 - 25 - 4.6/1077=6, 2829/2.9=2...(9) H LEU 84 - HB3 ARG 78 OK 21 87 - 24 - 4.6/1077=6, 2829/2.9=2...(9) H CYS 49 - HB3 ARG 378 lone 10 100 - 10 - 2826/1.8=1, 760/3.8=1...(5) H CYS 49 - HB3 ARG 78 lone 10 100 - 10 - 2826/1.8=1, 2829/2.9=1...(5) H ARG 124 - HB3 ARG 378 lone 3 63 - 5 - 1339/1.8=1, ~573=1 H ARG 124 - HB3 ARG 78 lone 3 63 - 5 - ~573=1, 1339/1.8=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 - 4.7=100 H SER 79 + HB3 ARG 378 OK 77 96 - 81 - 2830/2.9=15, 2833/2.9=15...(16) H GLY 39 - HB3 ARG 378 lone 6 73 - 8 - 642/3.8=3, 2830/2.9=1...(4) H GLY 39 - HB3 ARG 78 lone 6 73 - 8 - 642/3.9=3, 2830/2.9=1 H GLU 60 - HB3 ARG 378 lone 5 73 - 7 - 5.1/2783=2, 2827/1.8=1 H GLU 60 - HB3 ARG 78 lone 5 73 - 7 - 5.1/2783=2, 2827/1.8=1 H GLN 105 - HB3 ARG 378 lone 2 76 - 3 - H GLN 105 - HB3 ARG 78 lone 2 76 - 3 - 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 - 4.1=100 H ARG 78 + HB2 ARG 378 OK 87 100 - 87 - 298/3.0=14, 3.0/275=13...(21) H ARG 108 - HB2 ARG 378 OK 19 95 - 21 - 4.2/1286=3, 2.9/1275=3...(8) H ARG 108 - HB2 ARG 78 OK 19 95 - 20 - 4.2/1286=3, 2824/1.8=3...(8) H LEU 84 - HB2 ARG 378 OK 12 87 - 14 - 2824/1.8=3, 2829/2.9=2...(5) H LEU 84 - HB2 ARG 78 OK 12 87 - 14 - 2824/1.8=3, 2829/2.9=2...(5) H CYS 49 - HB2 ARG 378 lone 9 100 - 8 - 2824/1.8=1, 760/3.8=1...(5) H CYS 49 - HB2 ARG 78 lone 8 100 - 8 - 2824/1.8=1, 2829/2.9=1...(5) H ARG 124 - HB2 ARG 378 lone 5 63 - 8 - 4.6/2828=3, 1339=1, 3.0/573=1 H ARG 124 - HB2 ARG 78 lone 5 63 - 8 - 4.6/2828=2, 3.0/573=1, 1339=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 - 4.7=100 H SER 79 + HB2 ARG 378 OK 79 96 - 83 - 2825/1.8=17, 3.6/275=16...(14) H GLU 60 - HB2 ARG 378 poor 8 73 - 12 - 4.6/2828=7, 2825/1.8=1 H GLU 60 - HB2 ARG 78 poor 8 73 - 11 - 4.6/2828=7, 2825/1.8=1 H GLY 39 - HB2 ARG 378 lone 7 73 - 9 - 642/3.8=3, 2825/1.8=1...(4) H GLY 39 - HB2 ARG 78 lone 6 73 - 9 - 642/3.9=3, 2825/1.8=1...(4) H GLN 105 - HB2 ARG 378 lone 2 76 - 3 - H GLN 105 - HB2 ARG 78 lone 2 76 - 3 - Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 8 assignments used, low quality = 0.28: H ALA 61 - HB2 ARG 378 OK 16 76 - 21 - 872/3.0=6, 2832/2.9=4...(6) H ALA 61 - HB2 ARG 78 OK 15 76 - 19 - 872/3.0=6, 2832/2.9=4...(6) H ARG 123 - HB2 ARG 378 lone 8 99 - 8 - 609/4.0=2, 2832/2.9=2 H ARG 123 - HB2 ARG 78 lone 7 99 - 7 - 609/4.1=2, 2832/2.9=1 H LEU 118 - HB2 ARG 378 lone 5 81 - 6 - 4.0/2821=1, ~527=1 H LEU 118 - HB2 ARG 78 lone 4 81 - 5 - 4.0/2821=1, ~527=1 H GLU 114 - HB2 ARG 78 lone 1 89 - 1 - H GLU 114 - HB2 ARG 378 lone 1 89 - 1 - 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, 4.1/2816=16...(15) H ARG 78 + HG2 ARG 378 OK 88 100 - 88 - 3.0/2789=13, 2831/1.8=12...(26) H ARG 108 - HG2 ARG 378 OK 19 95 - 21 - 4.0/2816=2, 4.2/2815=2...(10) H ARG 108 - HG2 ARG 78 OK 19 95 - 21 - 4.0/2816=2, 4.2/2815=2...(9) H LEU 84 - HG2 ARG 378 OK 16 87 - 19 - 2824/2.9=2, 2831/1.8=2...(8) H LEU 84 - HG2 ARG 78 OK 16 87 - 18 - 2824/2.9=2, 2831/1.8=2...(8) H CYS 49 - HG2 ARG 78 lone 9 100 - 9 - 760/3.0=1, 2831/1.8=1 H CYS 49 - HG2 ARG 378 lone 9 100 - 9 - 760/3.0=1, 2831/1.8=1 H ARG 78 - HB3 GLU 353 lone 4 78 - 5 - H ARG 78 - HB3 GLU 53 lone 4 78 - 5 - H ARG 124 - HG2 ARG 78 lone 3 63 - 4 - H ARG 124 - HG2 ARG 378 lone 3 63 - 4 - H CYS 49 - HB3 GLU 353 lone 1 78 - 1 - H CYS 49 - HB3 GLU 53 lone 1 78 - 1 - H ARG 108 - HB3 GLU 353 lone 1 69 - 1 - H ARG 108 - HB3 GLU 53 lone 1 69 - 1 - H LEU 84 - HB3 GLU 53 lone 1 62 - 1 - H LEU 84 - HB3 GLU 353 lone 1 62 - 1 - H ARG 124 - HB3 GLU 353 lone 0 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 85 96 - 89 - 4.9=74, 328/4.1=21...(8) H SER 79 + HG2 ARG 378 OK 71 96 - 75 - 2833/1.8=14, 1030/3.0=13...(15) H GLY 39 - HG2 ARG 378 lone 6 73 - 8 - 642/3.0=3 H GLY 39 - HG2 ARG 78 lone 5 73 - 7 - 642/3.0=2 H SER 79 - HB3 GLU 53 lone 3 71 - 4 - H GLU 60 - HG2 ARG 378 lone 3 73 - 4 - H SER 79 - HB3 GLU 353 lone 3 71 - 4 - H GLU 60 - HG2 ARG 78 lone 3 73 - 4 - H GLU 60 - HB3 GLU 353 lone 2 50 - 4 - H GLN 105 - HG2 ARG 378 lone 2 76 - 2 - H GLU 60 - HB3 GLU 53 lone 2 50 - 4 - H GLN 105 - HG2 ARG 78 lone 2 76 - 2 - H GLY 39 - HB3 GLU 353 lone 1 50 - 1 - H GLY 39 - HB3 GLU 53 lone 1 50 - 1 - H GLN 105 - HB3 GLU 53 lone 0 52 - 1 - H GLN 105 - HB3 GLU 353 lone 0 52 - 1 - Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 2 out of 10 assignments used, quality = 0.98: H ARG 78 + HG3 ARG 78 OK 90 96 - 95 - 4.9=83, 3.0/1209=16...(18) H ARG 78 + HG3 ARG 378 OK 84 96 - 88 - 3.0/2787=16, 1021/3.0=12...(24) H LEU 84 - HG3 ARG 378 OK 13 98 - 14 - 2829/1.8=2, 2824/2.9=2...(5) H LEU 84 - HG3 ARG 78 OK 13 98 - 13 - 2829/1.8=2, 2824/2.9=2...(5) H ARG 108 - HG3 ARG 78 OK 13 78 - 16 - 2829/1.8=3, 2826/2.9=2...(8) H ARG 108 - HG3 ARG 378 OK 12 78 - 16 - 2829/1.8=3, 2826/2.9=2...(8) H CYS 49 - HG3 ARG 78 lone 8 97 - 8 - 2829/1.8=1, 760/3.0=1...(4) H CYS 49 - HG3 ARG 378 lone 8 97 - 8 - 760/3.0=1, 2829/1.8=1 H GLY 106 - HG3 ARG 378 lone 1 63 - 1 - H GLY 106 - HG3 ARG 78 lone 1 63 - 1 - Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 4 out of 8 assignments used, quality = 0.79: H VAL 77 + HG3 ARG 378 OK 45 93 - 49 - 295/5.0=14, 4.0/2792=12...(7) H VAL 77 + HG3 ARG 78 OK 37 93 - 40 - 295/4.9=14, 4.0/2792=11...(6) H ALA 61 + HG3 ARG 378 OK 23 99 - 23 - 2828/2.9=7, 872/3.7=7...(6) H ALA 61 + HG3 ARG 78 OK 21 99 - 21 - 2828/2.9=7, 872/4.1=7...(6) H ARG 123 - HG3 ARG 378 lone 9 98 - 9 - 2828/2.9=4, 609/5.0=2 H ARG 123 - HG3 ARG 78 lone 8 98 - 8 - 2828/2.9=3, 609/4.9=2 H GLY 94 - HG3 ARG 378 lone 2 83 - 2 - H GLY 94 - HG3 ARG 78 lone 2 83 - 2 - Peak 2833 from c13no.peaks (8.54, 1.48, 30.22 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: H SER 79 + HG3 ARG 78 OK 100 100 - 100 - 4.9=100 H SER 79 + HG3 ARG 378 OK 77 100 - 77 - 3.6/2787=16, 2830/1.8=16...(12) Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 6 assignments used, low quality = 0.26: H ARG 44 - HG3 ARG 378 OK 14 99 - 14 - 710=3, 1343/1.8=2...(7) H ARG 44 - HG3 ARG 78 OK 14 99 - 14 - 710=3, 1343/1.8=2...(7) H GLU 53 - HG3 ARG 378 poor 9 89 - 10 - 800/3.0=2, 4.0/2793=2...(5) H GLU 53 - HG3 ARG 78 poor 9 89 - 10 - 800/3.0=2, 4.0/2793=2...(5) H GLU 54 - HG3 ARG 378 lone 5 99 - 5 - 710=1, 4.7/2814=1 H GLU 54 - HG3 ARG 78 lone 5 99 - 5 - 710=1, 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 89 96 - 93 - 6.2=70, 1021/1.8=17...(20) H ARG 78 + HD2 ARG 378 OK 87 96 - 91 - 1021/1.8=18, 1020=16...(24) H LEU 84 - HD2 ARG 378 OK 28 98 - 29 - 4.6/1067=8, 2837/1.8=3...(10) H LEU 84 - HD2 ARG 78 OK 27 98 - 28 - 4.6/1067=8, 2837/1.8=3...(10) H ARG 108 - HD2 ARG 378 OK 16 78 - 21 - 2829/3.0=3, 2837/1.8=3...(9) H ARG 108 - HD2 ARG 78 OK 16 78 - 20 - 2829/3.0=3, 2837/1.8=3...(9) H CYS 49 - HD2 ARG 378 OK 14 97 - 14 - 2837/1.8=2, 4.6/743=2...(7) H CYS 49 - HD2 ARG 78 OK 14 97 - 14 - 2837/1.8=2, 4.6/743=2...(7) H ARG 78 - HD2 ARG 366 poor 8 61 - 12 - 4.6/2839=2, 1020=1...(5) H ARG 78 - HD2 ARG 66 poor 8 61 - 12 - 4.6/1029=2, 1020=1...(4) H ARG 78 - HD3 ARG 366 poor 7 63 - 11 - 1020/1.8=1, 4.6/2839=1...(4) H ARG 78 - HD3 ARG 66 poor 7 63 - 11 - 1020/1.8=1, 4.6/2839=1...(4) H LEU 84 - HD2 ARG 366 lone 3 64 - 5 - H LEU 84 - HD2 ARG 66 lone 3 64 - 5 - H LEU 84 - HD3 ARG 366 lone 3 67 - 4 - H LEU 84 - HD3 ARG 66 lone 3 67 - 4 - H CYS 49 - HD3 ARG 366 lone 2 65 - 4 - 4.6/743=1 H CYS 49 - HD3 ARG 66 lone 2 65 - 4 - 4.6/743=1 H CYS 49 - HD2 ARG 366 lone 2 62 - 3 - H CYS 49 - HD2 ARG 66 lone 2 62 - 3 - H GLY 106 - HD2 ARG 378 lone 1 63 - 2 - H GLY 106 - HD2 ARG 78 lone 1 63 - 2 - 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): 4 out of 42 assignments used, quality = 0.58: H GLN 82 + HD2 ARG 378 OK 27 99 - 27 - 4.6/1067=8, 1060/3.8=4...(9) H GLN 82 + HD2 ARG 78 OK 26 99 - 27 - 4.6/1067=8, 1060/3.9=4...(9) H GLU 85 + HD2 ARG 378 OK 12 90 - 13 - 4.6/2835=2, 356/1067=1...(6) H GLU 85 + HD2 ARG 78 OK 12 90 - 13 - 4.6/2835=2, 1646/1642=1...(6) H LEU 118 - HD2 ARG 378 lone 8 76 - 10 - 4.6/1306=3, 4.0/2805=1...(4) H LEU 118 - HD2 ARG 78 lone 7 76 - 9 - 4.6/1306=2, 4.0/2805=1...(4) H GLN 82 - HD3 ARG 366 lone 7 68 - 10 - 1054/1.8=4, 4.5/1044=2 H GLN 82 - HD3 ARG 66 lone 7 68 - 10 - 1054/1.8=4, 4.5/1044=2 H GLN 82 - HD2 ARG 366 lone 6 66 - 9 - 1054=2, 4.5/1044=1 H GLN 82 - HD2 ARG 66 lone 6 66 - 9 - 1054=2, 4.5/1044=1 H ALA 43 - HD2 ARG 378 lone 5 100 - 5 - 698/3.0=1, 740/2813=1 H ALA 43 - HD2 ARG 78 lone 5 100 - 5 - 698/3.0=1, 740/2813=1 H ALA 43 - HD3 ARG 66 lone 4 71 - 6 - ~1626=2 H ALA 43 - HD3 ARG 366 lone 4 71 - 6 - ~1626=2 H ALA 43 - HD2 ARG 66 lone 4 68 - 6 - ~1626=2 H ALA 43 - HD2 ARG 366 lone 4 68 - 6 - ~1626=2 H ALA 42 - HD2 ARG 378 lone 3 85 - 3 - H ALA 42 - HD2 ARG 78 lone 3 85 - 3 - H GLU 85 - HD2 ARG 366 lone 3 56 - 5 - H GLU 85 - HD2 ARG 66 lone 3 56 - 5 - HE21 GLN 71 - HD2 ARG 378 lone 3 99 - 3 - HE21 GLN 71 - HD2 ARG 78 lone 2 99 - 2 - H GLU 85 - HD3 ARG 366 lone 2 58 - 4 - H GLU 85 - HD3 ARG 66 lone 2 58 - 4 - H GLU 114 - HD3 ARG 366 lone 2 39 - 6 - ~2418=1, ~2422=1 H GLU 114 - HD3 ARG 66 lone 2 39 - 6 - ~2418=1, ~2422=1 H GLU 114 - HD2 ARG 366 lone 2 37 - 6 - ~2418=1, ~2421=1 H GLU 114 - HD2 ARG 66 lone 2 37 - 5 - ~2418=1, ~2421=1 H LEU 118 - HD2 ARG 366 lone 1 44 - 3 - H LEU 118 - HD2 ARG 66 lone 1 44 - 3 - HE21 GLN 71 - HD3 ARG 366 lone 1 68 - 2 - HE21 GLN 71 - HD3 ARG 66 lone 1 68 - 2 - HE21 GLN 71 - HD2 ARG 366 lone 1 66 - 2 - HE21 GLN 71 - HD2 ARG 66 lone 1 66 - 2 - H GLU 114 - HD2 ARG 378 lone 1 65 - 1 - H GLU 114 - HD2 ARG 78 lone 1 65 - 1 - 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 66 lone 1 53 - 1 - H ALA 42 - HD3 ARG 366 lone 1 53 - 1 - H ALA 42 - HD2 ARG 66 lone 1 51 - 1 - H ALA 42 - HD2 ARG 366 lone 1 51 - 1 - 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 88 96 - 92 - 1021=19, 1020/1.8=16...(22) H ARG 78 + HD3 ARG 78 OK 88 96 - 92 - 6.2=72, 2831/3.0=16...(18) H LEU 84 - HD3 ARG 378 OK 21 98 - 21 - 3.6/2812=7, 2835/1.8=3...(6) H LEU 84 - HD3 ARG 78 OK 20 98 - 21 - 3.6/2812=6, 2835/1.8=3...(6) H ARG 108 - HD3 ARG 378 OK 19 78 - 25 - 4.0/2798=3, 4.8/2812=3...(10) H ARG 108 - HD3 ARG 78 OK 19 78 - 24 - 4.0/2798=3, 4.8/2812=3...(10) H CYS 49 - HD3 ARG 378 OK 14 97 - 14 - 4.6/745=3, 2835/1.8=2...(6) H CYS 49 - HD3 ARG 78 OK 14 97 - 14 - 4.6/745=3, 2835/1.8=2...(6) H GLY 106 - HD3 ARG 378 lone 1 63 - 2 - H GLY 106 - HD3 ARG 78 lone 1 63 - 2 - Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 2 out of 8 assignments used, quality = 0.94: H SER 79 + HD3 ARG 378 OK 82 96 - 86 - 1030=20, 2833/3.0=16...(15) H SER 79 + HD3 ARG 78 OK 66 96 - 69 - 328/5.4=22, 2830/3.0=19...(13) H GLY 39 - HD3 ARG 378 OK 17 73 - 23 - 4.8/1550=6, 642=5...(7) H GLY 39 - HD3 ARG 78 OK 17 73 - 22 - 4.8/1550=6, 642=4...(7) H GLU 60 - HD3 ARG 378 lone 4 73 - 5 - 2827/3.8=1 H GLU 60 - HD3 ARG 78 lone 4 73 - 5 - 2827/3.9=1 H GLN 105 - HD3 ARG 378 lone 3 76 - 4 - 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 = 0.95: H SER 79 + HD2 ARG 378 OK 82 96 - 86 - 1030/1.8=20, 2833/3.0=16...(18) H SER 79 + HD2 ARG 78 OK 71 96 - 74 - 328/5.4=22, 2830/3.0=19...(16) H SER 79 - HD2 ARG 366 OK 14 61 - 22 - 1033/3.2=7, 4.6/1039=2...(6) H SER 79 - HD2 ARG 66 OK 14 61 - 22 - 1033/3.2=7, 4.6/1039=2...(6) H SER 79 - HD3 ARG 366 OK 12 63 - 18 - 1033/3.2=7, 1029/1.8=2...(4) H SER 79 - HD3 ARG 66 OK 11 63 - 18 - 1033/3.2=7, 1029/1.8=2...(4) H GLY 39 - HD2 ARG 378 poor 9 73 - 12 - 642/1.8=4, 2830/3.0=1...(4) H GLY 39 - HD2 ARG 78 poor 9 73 - 12 - 642/1.8=4, 2830/3.0=1...(4) H GLU 60 - HD2 ARG 378 lone 4 73 - 5 - 2827/3.8=1 H GLU 60 - HD2 ARG 78 lone 4 73 - 5 - 2827/3.9=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 1 46 - 2 - H GLN 105 - HD3 ARG 66 lone 1 46 - 2 - H GLN 105 - HD2 ARG 366 lone 1 44 - 2 - H GLN 105 - HD2 ARG 66 lone 1 44 - 2 - H GLU 60 - HD3 ARG 366 lone 1 45 - 2 - H GLU 60 - HD2 ARG 366 lone 1 43 - 2 - H GLU 60 - HD3 ARG 66 lone 1 45 - 2 - H GLU 60 - HD2 ARG 66 lone 1 43 - 2 - H GLY 39 - HD2 ARG 366 lone 1 43 - 1 - H GLY 39 - HD2 ARG 66 lone 1 43 - 1 - H GLY 39 - HD3 ARG 366 lone 1 45 - 1 - H GLY 39 - HD3 ARG 66 lone 1 45 - 1 - 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 25 100 - 25 - 2843=6, 3.0/2847=5...(10) HB2 SER 79 - HB3 SER 379 OK 24 100 - 24 - 2842=5, 3.6/2847=4...(8) HA VAL 77 - HB3 SER 79 lone 6 73 - 9 - 3.6/301=2, 3.2/1735=2...(4) HA VAL 77 - HB3 SER 379 lone 6 73 - 8 - 3.6/301=2, 3.2/1735=2...(4) HA PRO 109 - HB3 SER 79 lone 2 95 - 2 - HA PRO 109 - HB3 SER 379 lone 2 95 - 2 - HA PRO 126 - HB3 SER 79 lone 2 96 - 2 - HA PRO 126 - HB3 SER 379 lone 2 96 - 2 - HA PHE 47 - HB3 SER 379 lone 1 83 - 1 - HA PHE 47 - HB3 SER 79 lone 1 83 - 1 - HA GLU 41 - HB3 SER 79 lone 1 89 - 1 - HA GLU 41 - HB3 SER 379 lone 1 89 - 1 - HA3 GLY 57 - HB3 SER 79 lone 1 68 - 1 - HA3 GLY 57 - HB3 SER 379 lone 0 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 27 99 - 28 - 2843/3.0=5, 2847/4.0=5...(8) HA PHE 92 - HB2 SER 79 lone 5 97 - 5 - HA PHE 92 - HB2 SER 379 lone 4 97 - 5 - HD2 PRO 75 - HB2 SER 79 lone 2 100 - 2 - HD2 PRO 75 - HB2 SER 379 lone 2 100 - 2 - HA ILE 100 - HB2 SER 79 lone 2 99 - 2 - HA ILE 100 - HB2 SER 379 lone 2 99 - 2 - HB3 SER 111 - HB2 SER 79 lone 2 97 - 2 - HA ARG 46 - HB2 SER 79 lone 2 76 - 3 - HA ARG 46 - HB2 SER 379 lone 2 76 - 3 - HB3 SER 111 - HB2 SER 379 lone 2 97 - 2 - HA PRO 112 - HB2 SER 79 lone 2 73 - 2 - HA PRO 112 - HB2 SER 379 lone 2 73 - 2 - HA GLN 71 - HB2 SER 79 lone 1 71 - 2 - HA GLN 71 - HB2 SER 379 lone 1 71 - 2 - QA GLY 121 - HB2 SER 79 lone 0 65 - 1 - QA GLY 121 - HB2 SER 379 lone 0 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 30 99 - 30 - 2847/2.9=6, 2845/3.6=6...(10) HA PHE 92 - HA SER 79 lone 5 97 - 5 - HA PHE 92 - HA SER 379 lone 5 97 - 5 - HD2 PRO 75 - HA SER 79 lone 2 100 - 2 - HA ILE 100 - HA SER 79 lone 2 99 - 2 - HD2 PRO 75 - HA SER 379 lone 2 100 - 2 - HA ILE 100 - HA SER 379 lone 2 99 - 2 - HB3 SER 111 - HA SER 79 lone 2 97 - 2 - HB3 SER 111 - HA SER 379 lone 2 97 - 2 - HA ARG 46 - HA SER 379 lone 2 76 - 3 - HA ARG 46 - HA SER 79 lone 2 76 - 3 - HA PRO 112 - HA SER 79 lone 2 73 - 3 - HA PRO 112 - HA SER 379 lone 2 73 - 3 - HA GLN 71 - HA SER 79 lone 1 71 - 2 - HA GLN 71 - HA SER 379 lone 1 71 - 2 - QA GLY 121 - HA SER 79 lone 0 65 - 1 - QA GLY 121 - HA SER 379 lone 0 65 - 1 - Peak 2845 from c13no.peaks (9.11, 4.00, 65.81 ppm; 5.21 A): 2 out of 2 assignments used, quality = 0.98: H LYS 80 + HB3 SER 79 OK 96 96 - 100 - 4.1=100 H LYS 80 + HB3 SER 379 OK 44 96 - 46 - 4.7/2846=12, 332=9...(9) Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.67: H GLU 81 + HB3 SER 79 OK 43 99 - 43 - 334/4.1=21, 344/1.8=9...(5) H GLU 81 + HB3 SER 379 OK 42 99 - 43 - 334/4.6=15, 4.7/2845=9...(5) Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 8 assignments used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 - 100 - 3.6=100 H SER 79 - HB3 SER 379 OK 34 99 - 34 - 326=7, 3.0/2843=6...(8) H GLN 105 - HB3 SER 379 lone 1 60 - 1 - H GLN 105 - HB3 SER 79 lone 1 60 - 1 - H GLU 60 - HB3 SER 79 lone 0 57 - 1 - H GLU 60 - HB3 SER 379 lone 0 57 - 1 - H GLY 39 - HB3 SER 379 lone 0 57 - 1 - H GLY 39 - HB3 SER 79 lone 0 57 - 1 - 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=19, 3.0/2886=13...(39) ?HB3 LEU 73 - HB3 LYS 380 OK 27 97 - 28 - 2859/1.8=4, 730/3.0=4...(8) ?HB3 LEU 73 - HB3 LYS 80 OK 26 97 - 27 - 2859/1.8=4, 730/3.0=4...(8) HG13 ILE 100 - HB3 LYS 380 OK 18 100 - 18 - 2859/1.8=2, 3480/3.0=2...(9) HG13 ILE 100 - HB3 LYS 80 OK 17 100 - 17 - 3480/3.0=2, 2859/1.8=2...(9) Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 6 out of 12 assignments used, quality = 0.93: QD2 LEU 45 + HB3 LYS 380 OK 43 96 - 45 - 2860/1.8=6, 2853/3.2=6...(18) QD2 LEU 45 + HB3 LYS 80 OK 42 96 - 44 - 2860/1.8=6, 2853/3.3=5...(18) QD1 LEU 65 + HB3 LYS 380 OK 36 96 - 38 - 8290/4.0=15, 2860/1.8=5...(10) QD1 LEU 65 + HB3 LYS 80 OK 35 96 - 37 - 8290/4.0=15, 2860/1.8=5...(10) QD1 LEU 84 + HB3 LYS 380 OK 27 100 - 27 - 2861/3.0=4, 2860/1.8=4...(10) QD1 LEU 84 + HB3 LYS 80 OK 25 100 - 26 - 2861/3.0=4, 2860/1.8=4...(8) QD1 LEU 87 - HB3 LYS 380 OK 17 100 - 17 - ~2882=2, 2860/1.8=2...(7) QD1 LEU 87 - HB3 LYS 80 OK 16 100 - 16 - ~2882=2, 2860/1.8=2...(7) QD2 LEU 89 - HB3 LYS 380 OK 14 100 - 13 - 2853/3.2=2, 2860/1.8=2...(4) QD2 LEU 89 - HB3 LYS 80 OK 13 100 - 13 - 2853/3.3=2, 2860/1.8=2...(4) ?HB3 LEU 73 - HB3 LYS 380 lone 8 95 - 9 - 1046/4.7=2, 2861/3.0=2...(4) ?HB3 LEU 73 - HB3 LYS 80 lone 8 95 - 8 - 1046/4.7=2, 2861/3.0=1...(4) 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 89 100 - 89 - 2886=19, 3.0/2884=10...(41) QB ARG 66 - HB3 LYS 380 OK 21 90 - 23 - 282/3.0=2, 2.5/739=1...(10) QB ARG 66 - HB3 LYS 80 OK 21 90 - 23 - 282/3.0=2, 2.5/739=1...(9) HB3 PRO 109 - HB3 LYS 380 lone 9 98 - 9 - ~2879=2 HB3 PRO 109 - HB3 LYS 80 lone 9 98 - 9 - ~2879=1, 2864/4.8=1, 2868/4.8=1 QB ALA 61 - HB3 LYS 380 lone 9 90 - 10 - 8143/2.9=4 QB ALA 61 - HB3 LYS 80 lone 8 90 - 9 - 8143/3.0=4 HG LEU 96 - HB3 LYS 380 lone 3 100 - 3 - HG LEU 96 - HB3 LYS 80 lone 3 100 - 3 - HB2 ARG 124 - HB3 LYS 380 lone 1 83 - 1 - HB2 ARG 124 - HB3 LYS 80 lone 1 83 - 1 - HB2 LEU 122 - HB3 LYS 380 lone 0 60 - 1 - HB2 LEU 122 - HB3 LYS 80 lone 0 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 70 76 - 92 - 2.5/2884=11, 3.3/2886=10...(54) QE MET 83 + HB3 LYS 380 OK 37 98 - 38 - 8123/2.9=12, 1650/4.0=7...(7) QE MET 83 - HB3 LYS 80 OK 37 98 - 38 - 8123/3.0=11, 1650/4.0=7...(7) HB2 LEU 45 - HB3 LYS 380 OK 26 98 - 26 - 3.0/2887=3, 3.1/2849=3...(9) HB2 LEU 45 - HB3 LYS 80 OK 25 98 - 26 - 3.0/2887=3, 3.1/2849=3...(9) HG2 ARG 78 - HB3 LYS 380 OK 20 100 - 21 - 2814=2, 4.9/1035=2...(6) HG2 ARG 78 - HB3 LYS 80 OK 19 100 - 19 - 2814=2, ~2886=1...(5) QB LEU 84 - HB3 LYS 380 OK 19 98 - 19 - ~2904=3, 8248/3.0=3...(5) QB LEU 84 - HB3 LYS 80 OK 17 98 - 18 - ~2904=3, 8248/3.0=2...(5) HB2 LEU 62 - HB3 LYS 380 OK 13 96 - 13 - ~8302=1 HB2 LEU 62 - HB3 LYS 80 OK 12 96 - 13 - ~8302=1 HG3 PRO 109 - HB3 LYS 380 lone 6 90 - 7 - ~2879=2, 2.3/2850=1 HG3 PRO 109 - HB3 LYS 80 lone 6 90 - 7 - ~2879=2, 2.3/2850=1 HG2 ARG 70 - HB3 LYS 380 lone 2 83 - 2 - HG2 ARG 70 - HB3 LYS 80 lone 2 83 - 2 - QB ARG 48 - HB3 LYS 380 lone 1 87 - 1 - HB2 ARG 108 - HB3 LYS 380 lone 1 100 - 1 - HB2 ARG 108 - HB3 LYS 80 lone 1 100 - 1 - QB ARG 48 - HB3 LYS 80 lone 1 87 - 1 - HB2 LEU 86 - HB3 LYS 380 lone 1 100 - 1 - HB2 LEU 86 - HB3 LYS 80 lone 1 100 - 1 - HG3 ARG 123 - HB3 LYS 80 lone 1 96 - 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 80 lone 0 68 - 1 - HB3 GLU 53 - HB3 LYS 380 lone 0 68 - 1 - ?HB3 LEU 73 - HB3 LYS 80 lone 0 27 - 0 - ?HB3 LEU 73 - HB3 LYS 380 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...(43) ?HB3 LEU 73 - QD LYS 380 OK 22 97 - 23 - 2885/2.5=4, 2865/2.5=3...(7) ?HB3 LEU 73 - QD LYS 80 OK 21 97 - 22 - 2885/2.5=3, 2865/2.5=3...(7) HG13 ILE 100 - QD LYS 380 OK 13 100 - 13 - 2885/2.5=2, 2859/3.2=1...(8) HG13 ILE 100 - QD LYS 80 OK 13 100 - 13 - 2885/2.5=2, 2859/3.3=1...(8) Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 4.56 A): 10 out of 12 assignments used, quality = 0.92: QD2 LEU 45 + QD LYS 380 OK 38 96 - 40 - 2860/3.2=4, 2849/3.2=4...(22) QD2 LEU 45 + QD LYS 80 OK 37 96 - 39 - 2860/3.3=4, 2849/3.3=4...(21) QD1 LEU 65 + QD LYS 380 OK 25 96 - 26 - 8290/5.2=10, 2860/3.2=4...(5) QD1 LEU 65 + QD LYS 80 OK 24 96 - 25 - 8290/5.1=10, 2860/3.3=4...(4) QD1 LEU 84 + QD LYS 380 OK 18 100 - 18 - 2861/4.4=3, 2860/3.2=3...(4) QD1 LEU 84 + QD LYS 80 OK 17 100 - 17 - 2861/4.4=3, 2860/3.3=3 QD2 LEU 89 + QD LYS 380 OK 14 100 - 14 - 3185/2.5=2, 2860/3.2=1...(4) QD1 LEU 87 + QD LYS 380 OK 14 100 - 14 - 3.1/3129=3, ~2882=2...(5) QD2 LEU 89 + QD LYS 80 OK 14 100 - 14 - 3185/2.5=2, 2860/3.3=1...(4) QD1 LEU 87 + QD LYS 80 OK 14 100 - 14 - 3.1/3129=3, ~2882=2...(5) ?HB3 LEU 73 - QD LYS 380 lone 6 95 - 6 - 2861/4.4=1, 2860/3.2=1 ?HB3 LEU 73 - QD LYS 80 lone 6 95 - 6 - 2861/4.4=1, 2860/3.3=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 93 100 - 93 - 2852=17, 2.5/2883=11...(44) HB2 LEU 45 - HG3 LYS 380 OK 26 96 - 27 - 3.0/2883=3, 42/1.8=2...(15) HB2 LEU 45 - HG3 LYS 80 OK 25 96 - 27 - 3.0/2883=3, 42/1.8=2...(14) HB2 LEU 62 - HG3 LYS 380 OK 13 98 - 13 - 289/2.9=1, 42/1.8=1 HB2 LEU 62 - HG3 LYS 80 OK 13 98 - 13 - 289/3.0=1, 42/1.8=1 QB LEU 84 - HG3 LYS 380 OK 12 96 - 13 - 8248/3.9=2, 289/2.9=1...(5) QB LEU 84 - HG3 LYS 80 OK 11 96 - 12 - 8248/4.1=2, 289/3.0=1...(5) HG2 ARG 78 - HG3 LYS 380 OK 11 71 - 15 - 1.8/2884=2, 2814/2.9=1...(5) HG2 ARG 78 - HG3 LYS 80 OK 10 71 - 14 - 1.8/2884=2, 2814/3.0=1, ~2878=1 HG3 PRO 109 - HG3 LYS 380 lone 8 100 - 8 - ~2879=3, 2862/3.9=1 HG3 PRO 109 - HG3 LYS 80 lone 8 100 - 8 - ~2879=2, 2862/3.9=1 HG LEU 89 - HG3 LYS 380 lone 7 96 - 7 - 5.3/2891=1 HG LEU 89 - HG3 LYS 80 lone 7 96 - 7 - 5.3/2891=1 HG2 ARG 70 - HG3 LYS 380 lone 3 100 - 3 - HG2 ARG 70 - HG3 LYS 80 lone 3 100 - 3 - HG3 ARG 103 - HG3 LYS 380 lone 2 100 - 2 - HG3 ARG 103 - HG3 LYS 80 lone 2 100 - 2 - HB2 ARG 108 - HG3 LYS 380 lone 1 83 - 1 - HB2 ARG 108 - HG3 LYS 80 lone 1 83 - 1 - HG3 ARG 123 - HG3 LYS 380 lone 1 98 - 1 - HG3 ARG 123 - HG3 LYS 80 lone 1 98 - 1 - HB2 LEU 86 - HG3 LYS 380 lone 1 81 - 1 - HB2 LEU 86 - HG3 LYS 80 lone 1 81 - 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=21, 2863=17...(25) HB2 HIS 51 - HG2 LYS 380 lone 6 68 - 8 - ~2045=1, 1.8/2046=1 HB2 HIS 51 - HG2 LYS 80 lone 6 68 - 8 - ~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 93 100 - 93 - 1.8/2855=17, 2870=17...(24) HD2 ARG 66 - HG2 LYS 380 OK 22 97 - 23 - 290/2.9=3, 2857/2.9=3...(10) HD2 ARG 66 - HG2 LYS 80 OK 22 97 - 23 - 290/3.0=3, 2857/3.0=3...(10) HD2 ARG 78 - HG2 LYS 380 OK 19 92 - 21 - 2857/2.9=2, 2880/2.5=2...(11) HD2 ARG 78 - HG2 LYS 80 OK 17 92 - 19 - 2857/3.0=2, 2880/2.5=2...(10) HB2 PHE 92 - HG2 LYS 380 lone 5 73 - 7 - HB2 PHE 92 - HG2 LYS 80 lone 5 73 - 7 - HB2 CYS 49 - HG2 LYS 380 lone 5 100 - 4 - HB2 CYS 49 - HG2 LYS 80 lone 4 100 - 4 - 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): 2 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 - 97 - 1.8/2858=19, 3.9/2884=15...(30) HD2 ARG 66 - HB3 LYS 380 OK 36 97 - 37 - 290/1.8=4, 285/3.0=4...(17) HD2 ARG 66 - HB3 LYS 80 OK 35 97 - 36 - 290/1.8=4, 285/3.0=4...(17) HD2 ARG 78 - HB3 LYS 380 OK 30 92 - 33 - 290/1.8=3, 285/3.0=3...(16) HD2 ARG 78 - HB3 LYS 80 OK 29 92 - 31 - 290/1.8=3, 285/3.0=3...(15) HB2 PHE 92 - HB3 LYS 380 lone 6 73 - 8 - HB2 PHE 92 - HB3 LYS 80 lone 6 73 - 8 - HB3 PHE 92 - HB3 LYS 380 lone 5 65 - 8 - HB2 CYS 49 - HB3 LYS 380 lone 5 100 - 5 - HB3 PHE 92 - HB3 LYS 80 lone 5 65 - 7 - HB2 CYS 49 - HB3 LYS 80 lone 5 100 - 5 - 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 - 2881/3.2=20, 731/3.0=18...(29) HB2 HIS 51 - HB3 LYS 380 lone 5 68 - 7 - ~2045=2, 2855/2.9=1 HB2 HIS 51 - HB3 LYS 80 lone 5 68 - 7 - ~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=17, 3.0/2886=14...(38) ?HB3 LEU 73 - HB2 LYS 380 OK 28 97 - 28 - 2848/1.8=5, 730/3.0=4...(8) ?HB3 LEU 73 - HB2 LYS 80 OK 26 97 - 27 - 2848/1.8=4, 730/3.0=4...(8) HG13 ILE 100 - HB2 LYS 380 OK 19 100 - 19 - 3480/3.0=3, 2848/1.8=3...(9) HG13 ILE 100 - HB2 LYS 80 OK 18 100 - 18 - 3480/3.0=3, 2848/1.8=2...(9) Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 6 out of 12 assignments used, quality = 0.92: QD2 LEU 45 + HB2 LYS 380 OK 41 96 - 43 - 2849/1.8=6, 2853/3.2=5...(18) QD2 LEU 45 + HB2 LYS 80 OK 40 96 - 42 - 2849/1.8=6, 2853/3.3=5...(18) QD1 LEU 65 + HB2 LYS 380 OK 36 96 - 38 - 8290/4.0=14, 2861/3.0=5...(10) QD1 LEU 65 + HB2 LYS 80 OK 35 96 - 36 - 8290/4.0=14, 2861/3.0=5...(10) QD1 LEU 84 + HB2 LYS 380 OK 26 100 - 26 - 2861/3.0=4, 2849/1.8=4...(8) QD1 LEU 84 + HB2 LYS 80 OK 24 100 - 25 - 2861/3.0=4, 2849/1.8=3...(8) QD1 LEU 87 - HB2 LYS 380 OK 16 100 - 16 - ~2882=2, 2861/3.0=2...(7) QD1 LEU 87 - HB2 LYS 80 OK 15 100 - 15 - ~2882=2, 2861/3.0=2...(7) QD2 LEU 89 - HB2 LYS 380 OK 13 100 - 13 - 2853/3.2=2, 2849/1.8=2...(4) QD2 LEU 89 - HB2 LYS 80 OK 13 100 - 12 - 2853/3.3=2, 2849/1.8=2...(4) ?HB3 LEU 73 - HB2 LYS 380 lone 9 95 - 9 - 1046/4.7=2, 2861/3.0=2...(4) ?HB3 LEU 73 - HB2 LYS 80 lone 8 95 - 8 - 1046/4.7=2, 2861/3.0=1...(4) Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 6 out of 12 assignments used, quality = 0.92: QD1 LEU 65 + HA LYS 380 OK 40 96 - 42 - 8290/3.0=16, 2860/3.0=4...(13) QD1 LEU 65 + HA LYS 80 OK 39 96 - 41 - 8290/2.9=15, 2860/3.0=4...(13) QD1 LEU 84 + HA LYS 380 OK 35 100 - 35 - 4.5/2904=7, 2.3/8248=5...(11) QD1 LEU 84 + HA LYS 80 OK 32 100 - 32 - 4.5/2904=6, 2.3/8248=4...(10) QD2 LEU 45 + HA LYS 380 OK 31 96 - 33 - 2860/3.0=4, 2849/3.0=4...(12) QD2 LEU 45 + HA LYS 80 OK 30 96 - 31 - 2860/3.0=4, 2849/3.0=4...(12) QD1 LEU 87 - HA LYS 380 OK 19 100 - 19 - 8273=3, 2.1/8226=2...(6) QD1 LEU 87 - HA LYS 80 OK 18 100 - 18 - 8273=3, 2.1/8226=2...(6) QD2 LEU 89 - HA LYS 380 OK 12 100 - 12 - 2853/4.4=1, 2860/3.0=1 QD2 LEU 89 - HA LYS 80 OK 11 100 - 11 - 2853/4.4=1, 2860/3.0=1 ?HB3 LEU 73 - HA LYS 380 poor 10 95 - 10 - 1046/3.6=2, 2860/3.0=1 ?HB3 LEU 73 - HA LYS 80 lone 9 95 - 9 - 1046/3.6=2, 2860/3.0=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...(31) HB2 LEU 45 - HE3 LYS 380 OK 16 96 - 17 - 3.0/2863=2, 2869/1.8=2...(7) HB2 LEU 45 - HE3 LYS 80 OK 15 96 - 16 - 3.0/2863=2, 2869/1.8=2...(8) HG3 PRO 109 - HE3 LYS 380 OK 15 100 - 15 - 1.8/2873=3, ~2879=2...(7) HG3 PRO 109 - HE3 LYS 80 OK 15 100 - 15 - 1.8/2873=3, ~2879=2...(7) HB2 LEU 62 - HE3 LYS 380 lone 9 98 - 9 - HG2 ARG 78 - HE3 LYS 380 poor 9 71 - 12 - 2.9/2872=2, ~2871=1...(5) HB2 LEU 62 - HE3 LYS 80 lone 8 98 - 9 - HG2 ARG 78 - HE3 LYS 80 poor 8 71 - 12 - 2.9/2872=2, 2819/1.8=1...(4) QB LEU 84 - HE3 LYS 380 lone 7 96 - 7 - 8248/6.2=1 QB LEU 84 - HE3 LYS 80 lone 6 96 - 7 - HG LEU 89 - HE3 LYS 380 lone 4 96 - 5 - 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 ARG 108 - HE3 LYS 380 lone 1 83 - 2 - HB2 ARG 108 - HE3 LYS 80 lone 1 83 - 2 - 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 0 98 - 0 - HG3 ARG 123 - HE3 LYS 80 lone 0 98 - 0 - ?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 97 100 - 97 - 3.9=94, 2870/1.8=15...(12) HG2 LYS 80 + HE3 LYS 380 OK 84 100 - 85 - 2.5/2881=15, 2870/1.8=13...(25) HG LEU 45 - HE3 LYS 380 OK 20 97 - 21 - 2870/1.8=3, ~2853=3...(8) HG LEU 45 - HE3 LYS 80 OK 20 97 - 20 - 2870/1.8=3, ~2853=3...(7) QB ALA 43 - HE3 LYS 380 lone 7 90 - 7 - 1626/5.3=3, 2870/1.8=1 QB ALA 43 - HE3 LYS 80 lone 6 90 - 7 - 1626/4.8=3, 2870/1.8=1 QB ALA 95 - HE3 LYS 380 lone 3 95 - 3 - QB ALA 95 - HE3 LYS 80 lone 3 95 - 3 - QG ARG 48 - HE3 LYS 380 lone 1 99 - 1 - QG ARG 48 - HE3 LYS 80 lone 1 99 - 1 - QG ARG 46 - HE3 LYS 380 lone 1 78 - 1 - QG ARG 46 - HE3 LYS 80 lone 1 78 - 1 - ?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 91 100 - 92 - 4.8=70, 3.0/2863=14...(19) HB2 LYS 80 + HE3 LYS 380 OK 91 100 - 91 - 3.3/2881=15, 1.8/2858=13...(29) HB3 PRO 109 - HE3 LYS 380 OK 24 98 - 25 - 2.3/2873=5, ~2874=3...(8) HB3 PRO 109 - HE3 LYS 80 OK 24 98 - 24 - 2.3/2873=5, ~2874=3...(8) QB ARG 66 - HE3 LYS 380 OK 17 90 - 19 - 188/1.8=3, ~184=2...(12) QB ARG 66 - HE3 LYS 80 OK 17 90 - 19 - 2868/1.8=2, 2850/4.8=2...(12) QB ALA 61 - HE3 LYS 380 poor 9 90 - 10 - 8143/3.9=5, 2868/1.8=1 QB ALA 61 - HE3 LYS 80 lone 8 90 - 9 - 8143/3.9=5, 2868/1.8=1 HG LEU 96 - HE3 LYS 380 lone 3 100 - 3 - HG LEU 96 - HE3 LYS 80 lone 3 100 - 3 - 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...(27) ?HB3 LEU 73 - HE3 LYS 380 OK 23 97 - 23 - 2875/1.8=4, 2852/2.5=4...(7) ?HB3 LEU 73 - HE3 LYS 80 OK 22 97 - 23 - 2875/1.8=4, 2852/2.5=4...(7) HG13 ILE 100 - HE3 LYS 380 OK 11 100 - 11 - 2852/2.5=2, 2875/1.8=2...(6) HG13 ILE 100 - HE3 LYS 80 OK 11 100 - 11 - 2852/2.5=2, 2875/1.8=2...(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...(20) HD2 ARG 66 - HE3 LYS 380 lone 7 97 - 7 - 2880/2.5=1 HD2 ARG 66 - HE3 LYS 80 lone 6 97 - 7 - 2880/2.5=1 HD2 ARG 78 - HE3 LYS 380 lone 6 92 - 6 - HD2 ARG 78 - HE3 LYS 80 lone 6 92 - 6 - HB2 PHE 92 - HE3 LYS 380 lone 1 73 - 2 - HB2 PHE 92 - HE3 LYS 80 lone 1 73 - 2 - HB2 CYS 49 - HE3 LYS 380 lone 1 100 - 1 - HB2 CYS 49 - HE3 LYS 80 lone 1 100 - 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...(20) HB2 HIS 51 - HE2 LYS 380 lone 1 68 - 1 - HB2 HIS 51 - HE2 LYS 80 lone 1 68 - 1 - 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 - 92 - 1.8/2871=12, 2864/1.8=12...(31) HB2 LYS 80 + HE2 LYS 80 OK 91 100 - 91 - 4.8=68, 3.0/2870=13...(20) HB3 PRO 109 - HE2 LYS 380 OK 24 98 - 24 - 2.3/2874=4, ~2873=4...(8) HB3 PRO 109 - HE2 LYS 80 OK 24 98 - 24 - 2.3/2874=4, ~2873=4...(8) QB ARG 66 - HE2 LYS 380 OK 19 90 - 21 - 188=3, 2.5/184=2...(10) QB ARG 66 - HE2 LYS 80 OK 19 90 - 21 - 188=3, 2.5/184=2...(10) QB ALA 61 - HE2 LYS 380 OK 11 90 - 12 - 8143/3.9=5, 2864/1.8=1 QB ALA 61 - HE2 LYS 80 poor 10 90 - 11 - 8143/3.9=4, 2864/1.8=1 HG LEU 96 - HE2 LYS 380 lone 3 100 - 3 - HG LEU 96 - HE2 LYS 80 lone 3 100 - 3 - 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 - 82 - 2881/1.8=14, 2.5/2867=13...(30) QE MET 83 - HE2 LYS 380 OK 19 76 - 25 - 8126/1.8=10, 8123/3.9=6...(5) QE MET 83 - HE2 LYS 80 OK 18 76 - 24 - 8126/1.8=10, 8123/3.9=6...(5) HB2 LEU 45 - HE2 LYS 380 OK 17 100 - 17 - 3.0/2870=2, 3.1/3185=2...(7) HB2 LEU 45 - HE2 LYS 80 OK 16 100 - 17 - 3.0/2870=2, 3.1/3185=2...(7) HG3 PRO 109 - HE2 LYS 380 OK 15 100 - 15 - ~2873=3, 1.8/2874=2...(7) HG3 PRO 109 - HE2 LYS 80 OK 15 100 - 15 - ~2873=3, 1.8/2874=2...(7) HG2 ARG 78 - HE2 LYS 380 OK 13 87 - 15 - 2.9/2871=2, 2819=2...(5) HG2 ARG 78 - HE2 LYS 80 OK 12 87 - 15 - 2.9/2871=2, 2819=2...(4) HB2 LEU 62 - HE2 LYS 380 lone 10 100 - 9 - 3.1/2268=1 HB2 LEU 62 - HE2 LYS 80 lone 9 100 - 9 - 3.1/2268=1 QB LEU 84 - HE2 LYS 380 lone 8 100 - 8 - QB LEU 84 - HE2 LYS 80 lone 7 100 - 7 - HG LEU 89 - HE2 LYS 380 lone 5 85 - 6 - 2.1/3185=1 HG LEU 89 - HE2 LYS 80 lone 5 85 - 5 - HG2 ARG 70 - HE2 LYS 380 lone 3 99 - 3 - HG2 ARG 70 - HE2 LYS 80 lone 3 99 - 3 - HB2 ARG 108 - HE2 LYS 380 lone 2 95 - 2 - HB2 ARG 108 - HE2 LYS 80 lone 2 95 - 2 - HB2 LEU 86 - HE2 LYS 380 lone 1 93 - 1 - HB2 LEU 86 - HE2 LYS 80 lone 1 93 - 1 - 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 - 0 - HG3 ARG 123 - HE2 LYS 80 lone 0 100 - 0 - ?HB3 LEU 73 - HE2 LYS 380 lone 0 29 - 0 - ?HB3 LEU 73 - HE2 LYS 80 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 = 0.99: HG2 LYS 80 + HE2 LYS 80 OK 95 100 - 95 - 3.9=91, 2863/1.8=15...(10) HG2 LYS 80 + HE2 LYS 380 OK 82 100 - 82 - 2863/1.8=13, 1.8/2875=12...(24) HG LEU 45 - HE2 LYS 380 OK 20 97 - 21 - 2863/1.8=3, 2.1/3185=3...(7) HG LEU 45 - HE2 LYS 80 OK 20 97 - 21 - 2863/1.8=3, 2.1/3185=3...(7) QB ALA 43 - HE2 LYS 380 lone 7 90 - 8 - 1626/5.3=2 QB ALA 43 - HE2 LYS 80 lone 7 90 - 8 - 1626/4.8=3 QB ALA 95 - HE2 LYS 380 lone 4 95 - 4 - QB ALA 95 - HE2 LYS 80 lone 4 95 - 4 - QG ARG 48 - HE2 LYS 380 lone 2 99 - 2 - QG ARG 48 - HE2 LYS 80 lone 2 99 - 2 - QG ARG 46 - HE2 LYS 80 lone 1 78 - 1 - QG ARG 46 - HE2 LYS 380 lone 1 78 - 1 - ?HB3 LEU 73 - HE2 LYS 380 lone 0 45 - 1 - ?HB3 LEU 73 - HE2 LYS 80 lone 0 45 - 1 - Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 2 out of 18 assignments used, quality = 0.93: HB3 LYS 80 + HE2 LYS 80 OK 73 81 - 90 - 4.8=68, 3.0/2870=13...(16) HB3 LYS 80 + HE2 LYS 380 OK 73 81 - 90 - 2878/2.5=12, 1.8/2868=12...(29) HB3 ARG 78 - HE2 LYS 380 OK 22 98 - 23 - 2872/1.8=4, 2878/2.5=3...(9) HB3 ARG 78 - HE2 LYS 80 OK 21 98 - 22 - 2872/1.8=3, 2878/2.5=3...(9) HB3 LEU 68 - HE2 LYS 380 lone 6 100 - 6 - 4.0/967=1 HB3 LEU 68 - HE2 LYS 80 lone 6 100 - 6 - 4.0/967=1 HG3 ARG 70 - HE2 LYS 380 lone 5 98 - 5 - HG3 ARG 70 - HE2 LYS 80 lone 5 98 - 5 - QG ARG 108 - HE2 LYS 380 lone 3 98 - 3 - QG ARG 108 - HE2 LYS 80 lone 3 98 - 3 - QB ALA 117 - HE2 LYS 380 lone 3 100 - 3 - QB ALA 117 - HE2 LYS 80 lone 3 100 - 3 - HB2 LEU 96 - HE2 LYS 380 lone 2 71 - 3 - HB2 LEU 96 - HE2 LYS 80 lone 2 71 - 3 - HB2 ARG 44 - HE2 LYS 380 lone 2 89 - 2 - HB2 ARG 44 - HE2 LYS 80 lone 2 89 - 2 - ?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 = 0.88: HB3 LYS 80 + HE3 LYS 80 OK 58 63 - 92 - 4.8=73, 3.0/2863=14...(16) HB3 LYS 80 + HE3 LYS 380 OK 57 63 - 91 - 3.3/2881=15, 3.0/731=13...(29) HB3 ARG 78 + HE3 LYS 380 OK 19 100 - 19 - 2871/1.8=4, 2878/2.5=4...(9) HB3 ARG 78 + HE3 LYS 80 OK 18 100 - 18 - 2871/1.8=3, 2878/2.5=3...(9) HG3 ARG 70 - HE3 LYS 380 lone 5 100 - 5 - 2878/2.5=1 HG3 ARG 70 - HE3 LYS 80 lone 5 100 - 5 - HB3 LEU 68 - HE3 LYS 380 lone 5 97 - 5 - 2871/1.8=1 HB3 LEU 68 - HE3 LYS 80 lone 4 97 - 5 - 2871/1.8=1 QG ARG 108 - HE3 LYS 380 lone 3 100 - 3 - QG ARG 108 - HE3 LYS 80 lone 3 100 - 3 - HB2 LEU 96 - HE3 LYS 380 lone 3 87 - 3 - HB2 LEU 96 - HE3 LYS 80 lone 3 87 - 3 - QB ALA 117 - HE3 LYS 380 lone 2 100 - 2 - QB ALA 117 - HE3 LYS 80 lone 2 100 - 2 - HB2 ARG 44 - HE3 LYS 380 lone 1 73 - 2 - HB2 ARG 44 - HE3 LYS 80 lone 1 73 - 2 - QB ALA 63 - HE3 LYS 380 lone 1 76 - 1 - QB ALA 63 - HE3 LYS 80 lone 1 76 - 1 - ?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 = 0.35: HG2 PRO 109 - HE3 LYS 380 OK 20 89 - 22 - 2874/1.8=4, 2879/2.5=4...(7) HG2 PRO 109 - HE3 LYS 80 OK 19 89 - 22 - 2874/1.8=4, 2879/2.5=4...(7) HG3 PRO 97 - HE3 LYS 380 lone 9 97 - 9 - 2879/2.5=3, 2874/1.8=2 HG3 PRO 97 - HE3 LYS 80 lone 8 97 - 9 - 2879/2.5=3, 2874/1.8=2 HB2 PRO 112 - HE3 LYS 380 lone 7 98 - 7 - 2879/2.5=2, 2874/1.8=2 HB2 PRO 112 - HE3 LYS 80 lone 7 98 - 7 - 2879/2.5=2, 2874/1.8=2 QB PRO 75 - HE3 LYS 380 lone 4 100 - 4 - QB PRO 75 - HE3 LYS 80 lone 4 100 - 4 - 2696/4.8=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 1 71 - 2 - QB GLU 114 - HE3 LYS 80 lone 1 71 - 2 - QB GLN 105 - HE3 LYS 380 lone 1 99 - 1 - HG3 PRO 98 - HE3 LYS 380 lone 1 95 - 1 - QB GLN 105 - HE3 LYS 80 lone 1 99 - 1 - HG3 PRO 98 - HE3 LYS 80 lone 1 95 - 1 - QG PRO 126 - HE3 LYS 380 lone 1 81 - 2 - QG PRO 126 - HE3 LYS 80 lone 1 81 - 2 - HB3 PRO 58 - HE3 LYS 380 lone 1 93 - 1 - HB3 PRO 58 - HE3 LYS 80 lone 1 93 - 1 - HB3 PRO 38 - HE3 LYS 380 lone 1 98 - 1 - HB3 PRO 38 - HE3 LYS 80 lone 1 98 - 1 - HG3 PRO 40 - HE3 LYS 380 lone 1 78 - 1 - HG3 PRO 40 - HE3 LYS 80 lone 1 78 - 1 - Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.02 A): 6 out of 30 assignments used, quality = 0.64: HG2 PRO 109 + HE2 LYS 380 OK 25 100 - 25 - 2879/2.5=6, 2873/1.8=5...(7) HG2 PRO 109 + HE2 LYS 80 OK 25 100 - 25 - 2879/2.5=6, 2873/1.8=5...(7) HG3 PRO 97 + HE2 LYS 380 OK 11 97 - 12 - 2879/2.5=5, 2873/1.8=2 HG3 PRO 97 + HE2 LYS 80 OK 11 97 - 11 - 2879/2.5=5, 2873/1.8=2 HB2 PRO 112 + HE2 LYS 380 OK 11 96 - 11 - 2879/2.5=3, 2873/1.8=2 HB2 PRO 112 + HE2 LYS 80 OK 10 96 - 11 - 2879/2.5=3, 2873/1.8=2 QB GLU 67 - HE2 LYS 380 lone 8 96 - 9 - 2879/2.5=2, 4.7/184=2...(4) QB GLU 67 - HE2 LYS 80 lone 8 96 - 9 - 2879/2.5=2, 4.7/184=2...(4) QB GLN 59 - HE2 LYS 380 lone 5 100 - 5 - 2879/2.5=2 QB GLN 59 - HE2 LYS 80 lone 5 100 - 5 - 2879/2.5=2 QB PRO 75 - HE2 LYS 380 lone 4 81 - 5 - 2879/2.5=1, 2873/1.8=1 QB PRO 75 - HE2 LYS 80 lone 4 81 - 5 - 2879/2.5=1 QB GLU 114 - HE2 LYS 380 lone 3 100 - 3 - QB GLU 114 - HE2 LYS 80 lone 3 100 - 3 - QB GLU 85 - HE2 LYS 380 lone 3 95 - 3 - QB GLU 85 - HE2 LYS 80 lone 3 95 - 3 - HB2 LEU 118 - HE2 LYS 380 lone 2 97 - 3 - HB2 LEU 118 - HE2 LYS 80 lone 2 97 - 3 - HG3 PRO 98 - HE2 LYS 380 lone 2 99 - 2 - HG3 PRO 98 - HE2 LYS 80 lone 2 99 - 2 - HG3 PRO 40 - HE2 LYS 380 lone 2 100 - 2 - HG3 PRO 40 - HE2 LYS 80 lone 2 100 - 2 - QB GLN 105 - HE2 LYS 380 lone 2 92 - 2 - QB GLN 105 - HE2 LYS 80 lone 2 92 - 2 - HB2 GLU 60 - HE2 LYS 380 lone 1 90 - 1 - HB2 GLU 60 - HE2 LYS 80 lone 1 90 - 1 - HB3 PRO 38 - HE2 LYS 380 lone 1 57 - 1 - HB3 PRO 38 - HE2 LYS 80 lone 1 57 - 1 - QG GLU 90 - HE2 LYS 380 lone 1 57 - 1 - QG GLU 90 - 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 86 99 - 87 - 1.8/2870=14, 2865/1.8=13...(25) ?HB3 LEU 73 - HE2 LYS 380 OK 22 97 - 22 - 2865/1.8=4, 2852/2.5=4...(7) ?HB3 LEU 73 - HE2 LYS 80 OK 21 97 - 22 - 2865/1.8=4, 2852/2.5=4...(7) HG13 ILE 100 - HE2 LYS 380 OK 11 100 - 11 - 2852/2.5=2, 2865/1.8=2...(6) HG13 ILE 100 - HE2 LYS 80 OK 11 100 - 11 - 2852/2.5=2, 2865/1.8=2...(5) Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.61 A): 6 out of 16 assignments used, quality = 0.78: HA SER 79 + HE3 LYS 380 OK 30 100 - 30 - 3.6/1037=14, 2877/1.8=7...(7) HA SER 79 + HE3 LYS 80 OK 27 100 - 27 - 3.6/1037=13, 2877/1.8=7...(5) HB2 SER 79 + HE3 LYS 380 OK 25 100 - 25 - 4.1/1037=13, 2877/1.8=7...(4) HB2 SER 79 + HE3 LYS 80 OK 23 100 - 23 - 4.1/1037=12, 2877/1.8=6...(4) HA PRO 109 + HE3 LYS 380 OK 15 78 - 19 - 3.8/2873=5, 2877/1.8=4...(6) HA PRO 109 + HE3 LYS 80 OK 15 78 - 19 - 3.8/2873=5, 2877/1.8=4...(6) HA VAL 77 - HE3 LYS 380 lone 3 92 - 3 - HA VAL 77 - HE3 LYS 80 lone 3 92 - 3 - HA PRO 126 - HE3 LYS 80 lone 2 100 - 2 - HA PRO 126 - HE3 LYS 380 lone 2 100 - 2 - HA PHE 47 - HE3 LYS 380 lone 1 97 - 2 - HA PHE 47 - HE3 LYS 80 lone 1 97 - 2 - HA3 GLY 57 - HE3 LYS 80 lone 1 89 - 1 - HA3 GLY 57 - HE3 LYS 380 lone 1 89 - 1 - HA GLU 41 - HE3 LYS 80 lone 1 68 - 1 - HA GLU 41 - HE3 LYS 380 lone 1 68 - 1 - Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 6 out of 16 assignments used, quality = 0.79: HA SER 79 + HE2 LYS 380 OK 28 100 - 28 - 3.6/2893=11, 2876/1.8=7...(5) HA SER 79 + HE2 LYS 80 OK 26 100 - 26 - 3.6/2893=11, 2876/1.8=7...(4) HB2 SER 79 + HE2 LYS 380 OK 25 100 - 26 - 4.1/2893=10, 2876/1.8=6...(4) HB2 SER 79 + HE2 LYS 80 OK 24 100 - 24 - 4.1/2893=10, 2876/1.8=6...(4) HA PRO 109 + HE2 LYS 380 OK 16 92 - 17 - 3.8/2874=4, 2876/1.8=4...(6) HA PRO 109 + HE2 LYS 80 OK 16 92 - 17 - 3.8/2874=4, 2876/1.8=4...(6) HA VAL 77 - HE2 LYS 380 lone 3 78 - 5 - 3.6/1020=2 HA VAL 77 - HE2 LYS 80 lone 3 78 - 4 - 3.6/1020=2 HA PHE 47 - HE2 LYS 380 lone 2 87 - 2 - HA PRO 126 - HE2 LYS 380 lone 2 97 - 2 - HA PRO 126 - HE2 LYS 80 lone 2 97 - 2 - HA PHE 47 - HE2 LYS 80 lone 2 87 - 2 - HA GLU 41 - HE2 LYS 380 lone 1 85 - 1 - HA GLU 41 - HE2 LYS 80 lone 1 85 - 1 - HA3 GLY 57 - HE2 LYS 380 lone 1 73 - 1 - HA3 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 = 0.88: 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=11, 3.0/2852=9...(54) HB3 ARG 78 + QD LYS 380 OK 15 100 - 16 - 2872/2.5=2, 2871/2.5=2 HB3 ARG 78 + QD LYS 80 OK 14 100 - 14 - 2872/2.5=2, 2871/2.5=2 HG3 ARG 70 - QD LYS 380 lone 4 100 - 4 - HG3 ARG 70 - QD LYS 80 lone 4 100 - 4 - HB3 LEU 68 - QD LYS 380 lone 3 97 - 3 - HB3 LEU 68 - QD LYS 80 lone 3 97 - 3 - QG ARG 108 - QD LYS 380 lone 3 100 - 3 - QG ARG 108 - QD LYS 80 lone 3 100 - 3 - HB2 LEU 96 - QD LYS 380 lone 2 87 - 3 - HB2 LEU 96 - QD LYS 80 lone 2 87 - 2 - HB2 ARG 44 - QD LYS 380 lone 2 73 - 3 - HB2 ARG 44 - QD LYS 80 lone 2 73 - 2 - QB ALA 117 - QD LYS 380 lone 2 100 - 2 - QB ALA 117 - QD LYS 80 lone 1 100 - 1 - QB ALA 63 - QD LYS 380 lone 1 76 - 1 - QB ALA 63 - QD LYS 80 lone 1 76 - 1 - ?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 = 0.45: HG2 PRO 109 - QD LYS 380 OK 15 100 - 15 - 2874/2.5=3, 2873/2.5=3...(5) HG2 PRO 109 - QD LYS 80 OK 15 100 - 15 - 2874/2.5=3, 2873/2.5=3...(5) HG3 PRO 97 - QD LYS 380 OK 13 97 - 13 - ~3394=3, ~2882=3...(5) HG3 PRO 97 - QD LYS 80 OK 13 97 - 13 - ~3394=3, ~2882=2...(5) HB2 PRO 112 - QD LYS 380 lone 7 96 - 7 - 2874/2.5=1 HB2 PRO 112 - QD LYS 80 lone 7 96 - 7 - 2874/2.5=1 QB GLU 67 - QD LYS 380 lone 6 96 - 6 - ~2890=2, 2874/2.5=1, 4.7/741=1 QB GLU 67 - QD LYS 80 lone 5 96 - 6 - ~2890=2, 2874/2.5=1, 4.7/741=1 QB GLN 59 - QD LYS 380 lone 4 100 - 4 - QB GLN 59 - QD LYS 80 lone 4 100 - 4 - QB PRO 75 - QD LYS 380 lone 3 81 - 4 - QB PRO 75 - QD LYS 80 lone 3 81 - 3 - QB GLU 114 - QD LYS 380 lone 2 100 - 2 - QB GLU 114 - QD LYS 80 lone 2 100 - 2 - QB GLU 85 - QD LYS 380 lone 1 95 - 1 - QB GLU 85 - QD LYS 80 lone 1 95 - 1 - HG3 PRO 98 - QD LYS 380 lone 1 99 - 1 - QG GLU 90 - QD LYS 380 lone 1 57 - 2 - HB2 LEU 118 - QD LYS 380 lone 1 97 - 1 - HG3 PRO 98 - QD LYS 80 lone 1 99 - 1 - HB2 LEU 118 - QD LYS 80 lone 1 97 - 1 - QG GLU 90 - QD LYS 80 lone 1 57 - 2 - QB GLN 105 - QD LYS 380 lone 1 92 - 1 - HG3 PRO 40 - QD LYS 380 lone 1 100 - 1 - QB GLN 105 - QD LYS 80 lone 1 92 - 1 - HG3 PRO 40 - QD LYS 80 lone 1 100 - 1 - HB2 GLU 60 - QD LYS 380 lone 1 90 - 1 - HB2 GLU 60 - QD LYS 80 lone 1 90 - 1 - HB3 PRO 38 - QD LYS 380 lone 0 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 87 100 - 87 - 1.8/2881=16, 2867/2.5=14...(31) HD2 ARG 66 - QD LYS 380 OK 17 100 - 17 - 2423/3.2=2, 2857/3.2=2...(6) HD2 ARG 66 - QD LYS 80 OK 16 100 - 16 - 2423/3.3=2, 2857/3.3=2...(6) HD2 ARG 78 - QD LYS 380 OK 13 78 - 17 - 3.9/2878=2, 2857/3.2=1...(6) HD2 ARG 78 - QD LYS 80 OK 12 78 - 16 - 3.9/2878=2, 2857/3.3=1...(6) HB2 PHE 92 - QD LYS 380 lone 5 89 - 6 - HB2 PHE 92 - QD LYS 80 lone 5 89 - 5 - HB2 CYS 49 - QD LYS 380 lone 2 100 - 2 - HB2 CYS 49 - QD LYS 80 lone 2 100 - 2 - 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...(31) 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 = 0.28: HG2 PRO 97 - HG3 LYS 380 OK 11 60 - 18 - ~3394=5, 2.3/3395=4...(4) HG2 PRO 97 - HG3 LYS 80 OK 11 60 - 18 - ~3394=5, 2.3/3395=4...(4) HB2 LEU 87 - HG3 LYS 380 OK 10 93 - 11 - 3129/2.5=4, ~2853=1, 3131/3.9=1 HB2 LEU 87 - HG3 LYS 80 poor 10 93 - 11 - 3129/2.5=4, ~2853=1 HB VAL 88 - HG3 LYS 380 lone 6 97 - 6 - 4.5/2891=2 HB VAL 88 - HG3 LYS 80 lone 6 97 - 6 - 4.5/2891=2 QG GLU 99 - HG3 LYS 380 lone 5 71 - 8 - 4.7/2890=6 QG GLU 99 - HG3 LYS 80 lone 5 71 - 8 - 4.7/2890=6 HB2 PRO 126 - HG3 LYS 380 lone 2 100 - 2 - HB2 PRO 126 - HG3 LYS 80 lone 2 100 - 2 - HG2 GLU 41 - HG3 LYS 380 lone 1 100 - 1 - HG2 GLU 41 - HG3 LYS 80 lone 1 100 - 1 - QG GLU 125 - HG3 LYS 380 lone 1 98 - 1 - QG GLU 125 - HG3 LYS 80 lone 1 98 - 1 - QB GLN 107 - HG3 LYS 380 lone 1 93 - 1 - QB GLN 107 - HG3 LYS 80 lone 1 93 - 1 - HG3 GLU 76 - HG3 LYS 380 lone 0 60 - 1 - HG3 GLU 76 - HG3 LYS 80 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 - 74 - 2885=13, 2.5/2852=9...(26) HG LEU 45 - HG3 LYS 380 OK 20 97 - 21 - 2887/2.9=2, 288/2.9=2...(11) HG LEU 45 - HG3 LYS 80 OK 19 97 - 20 - 2887/3.0=2, 288/3.0=2...(11) QB ALA 43 - HG3 LYS 380 lone 7 90 - 8 - 1626/2.9=3 QB ALA 43 - HG3 LYS 80 lone 7 90 - 7 - 1626/3.0=3 QB ALA 95 - HG3 LYS 380 lone 3 95 - 3 - QB ALA 95 - HG3 LYS 80 lone 3 95 - 3 - QG ARG 48 - HG3 LYS 380 lone 1 99 - 1 - QG ARG 48 - HG3 LYS 80 lone 1 99 - 1 - QG ARG 46 - HG3 LYS 80 lone 1 78 - 1 - QG ARG 46 - HG3 LYS 380 lone 1 78 - 1 - ?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 91 100 - 91 - 2848=13, 2886/2.9=12...(39) HG3 ARG 78 - HG3 LYS 380 OK 13 85 - 15 - 2886/2.9=2, 729/3.9=1...(5) HG3 ARG 78 - HG3 LYS 80 OK 12 85 - 14 - 2886/3.0=2, 729/4.1=1...(4) HB3 LEU 68 - HG3 LYS 380 lone 4 89 - 5 - 4.0/2891=1 HB3 LEU 68 - HG3 LYS 80 lone 4 89 - 5 - 4.0/2891=1 HB2 ARG 44 - HG3 LYS 380 lone 3 100 - 3 - HB2 ARG 44 - HG3 LYS 80 lone 3 100 - 3 - QB ALA 117 - HG3 LYS 380 lone 1 73 - 2 - QB ALA 117 - HG3 LYS 80 lone 1 73 - 2 - ?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 81 100 - 81 - 2883=15, 2852/2.5=10...(26) ?HB3 LEU 73 - HG2 LYS 380 OK 20 97 - 21 - 2852/2.5=4, 2848/2.9=3...(7) ?HB3 LEU 73 - HG2 LYS 80 OK 19 97 - 20 - 2852/2.5=3, 2848/3.0=3...(7) HG13 ILE 100 - HG2 LYS 380 OK 13 100 - 13 - 2852/2.5=1, 3480/3.9=1...(7) HG13 ILE 100 - HG2 LYS 80 OK 13 100 - 13 - 2852/2.5=1, 2859/3.0=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, 2884/2.9=9...(41) HG3 ARG 78 - HB2 LYS 380 OK 15 85 - 18 - 4.9/1033=3, 729/3.0=1...(7) HG3 ARG 78 - HB2 LYS 80 OK 13 85 - 15 - 4.9/1033=1, 729/3.0=1...(6) HB3 LEU 68 - HB2 LYS 380 lone 3 89 - 3 - HB3 LEU 68 - HB2 LYS 80 lone 3 89 - 3 - HB2 ARG 44 - HB2 LYS 380 lone 3 100 - 3 - HB2 ARG 44 - HB2 LYS 80 lone 3 100 - 3 - QB ALA 117 - HB2 LYS 380 lone 1 73 - 2 - QB ALA 117 - HB2 LYS 80 lone 1 73 - 2 - ?HB3 LEU 73 - HB2 LYS 380 lone 1 63 - 1 - ?HB3 LEU 73 - HB2 LYS 80 lone 1 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=15, 3.0/2886=12...(34) HG LEU 45 - HB3 LYS 380 OK 31 97 - 32 - 288/1.8=4, 2.1/2849=3...(12) HG LEU 45 - HB3 LYS 80 OK 30 97 - 31 - 288/1.8=4, 2.1/2849=3...(12) QB ALA 43 - HB3 LYS 380 OK 12 90 - 13 - 1626/1.8=6, 283/3.0=1 QB ALA 43 - HB3 LYS 80 OK 11 90 - 13 - 1626/1.8=6, 283/3.0=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 48 - HB3 LYS 380 lone 2 99 - 2 - QG ARG 48 - HB3 LYS 80 lone 2 99 - 2 - QG ARG 46 - HB3 LYS 80 lone 1 78 - 1 - QG ARG 46 - HB3 LYS 380 lone 1 78 - 1 - ?HB3 LEU 73 - HB3 LYS 80 lone 0 45 - 1 - ?HB3 LEU 73 - HB3 LYS 380 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 = 0.99: H GLU 81 + HB2 LYS 80 OK 97 99 - 98 - 4.7=95, 1048/1.8=18...(10) H GLU 81 + HB2 LYS 380 OK 73 99 - 74 - 2889/1.8=16, 2896/3.2=15...(13) 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 - 4.7=100 H GLU 81 + HB3 LYS 380 OK 79 99 - 80 - 2888/1.8=18, 2896/3.2=17...(15) Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.21 A): 0 out of 12 assignments used, low quality = 0.29: H ILE 100 - HG3 LYS 380 OK 16 93 - 17 - 4.5/2891=4, 233=3...(7) H ILE 100 - HG3 LYS 80 OK 16 93 - 17 - 4.5/2891=4, 233=3...(7) H GLU 67 - HG3 LYS 380 lone 9 96 - 10 - 952/2.9=2, 4.6/2891=2...(4) H GLU 67 - HG3 LYS 80 lone 9 96 - 9 - 952/3.0=2, 4.6/2891=2...(4) HZ2 TRP 72 - HG3 LYS 380 lone 2 97 - 2 - HZ2 TRP 72 - HG3 LYS 80 lone 2 97 - 2 - H ARG 103 - HG3 LYS 380 lone 2 85 - 3 - H ARG 103 - HG3 LYS 80 lone 2 85 - 3 - QE PHE 47 - HG3 LYS 380 lone 2 99 - 2 - QE PHE 47 - HG3 LYS 80 lone 2 99 - 2 - HH2 TRP 72 - HG3 LYS 380 lone 1 78 - 1 - HH2 TRP 72 - HG3 LYS 80 lone 1 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 = 0.30: H GLN 101 - HG3 LYS 380 OK 16 100 - 16 - 4.5/2890=7, 3.6/424=3, 4.5/430=3 H GLN 101 - HG3 LYS 80 OK 16 100 - 16 - 4.5/2890=7, 3.6/424=3, 4.5/430=3 H LEU 68 - HG3 LYS 380 lone 7 89 - 8 - 4.6/2890=4, 967/3.9=1 H LEU 68 - HG3 LYS 80 lone 7 89 - 8 - 4.6/2890=4, 967/3.9=1 H LEU 89 - HG3 LYS 380 lone 7 96 - 7 - 4.5/2882=2, 473/3.9=1 H LEU 89 - HG3 LYS 80 lone 7 96 - 7 - 4.5/2882=2, 473/3.9=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 - 838/2.5=1 H ALA 116 - HG3 LYS 380 lone 2 97 - 2 - H ALA 116 - HG3 LYS 80 lone 2 97 - 2 - H GLY 127 - HG3 LYS 380 lone 2 99 - 2 - H GLY 127 - HG3 LYS 80 lone 2 99 - 2 - Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.98: H LYS 80 + HE2 LYS 380 OK 88 96 - 92 - 1037/1.8=23, 2897/2.5=17...(23) H LYS 80 + HE2 LYS 80 OK 86 96 - 90 - 7.0=46, 1037/1.8=22...(22) Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 2 out of 4 assignments used, quality = 0.95: H GLU 81 + HE2 LYS 380 OK 81 100 - 81 - 2896/2.5=22, 4.7/2893=14...(17) H GLU 81 + HE2 LYS 80 OK 73 100 - 73 - 2896/2.5=19, 2888/4.8=17...(15) H ARG 66 - HE2 LYS 380 OK 13 60 - 22 - 3.0/184=3, 3.3/188=3...(10) H ARG 66 - HE2 LYS 80 OK 13 60 - 22 - 3.0/184=3, 3.3/2868=3...(10) 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...(22) H LYS 80 + HE3 LYS 80 OK 90 100 - 90 - 7.0=49, 2893/1.8=20...(20) Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 2 out of 2 assignments used, quality = 0.90: H GLU 81 + QD LYS 380 OK 74 99 - 74 - 2888/3.2=15, 1047/2.5=15...(12) H GLU 81 + QD LYS 80 OK 64 99 - 64 - 2888/3.3=19, 1048/3.3=16...(11) 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 95 100 - 96 - 1037/2.5=22, 2893/2.5=18...(28) 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 96 100 - 96 - 2899/1.8=20, 2.9/729=18...(26) 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 - 96 - 2898/1.8=20, 2901/3.0=18...(25) 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 78 99 - 79 - 334/3.0=17, 2888/3.0=15...(18) 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 92 100 - 92 - 334/3.6=18, 2898/3.0=16...(22) Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 4.89 A): 3 out of 4 assignments used, quality = 0.75: H MET 83 + HA LYS 380 OK 52 97 - 53 - 350/3.6=16, 2918/4.8=10...(11) H MET 83 + HA LYS 80 OK 42 97 - 43 - 350/3.6=16, 4.6/2904=7...(9) H GLU 125 + HA LYS 380 OK 11 100 - 11 - 336/3.6=3, 2918/4.8=2, 606=2 H GLU 125 - HA LYS 80 lone 8 100 - 8 - 336/3.6=2, 606=2 Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 3 out of 10 assignments used, quality = 0.78: H LEU 84 + HA LYS 380 OK 55 99 - 56 - 4.6/2903=13, 2917/4.8=12...(16) H LEU 84 + HA LYS 80 OK 44 99 - 45 - 4.6/2903=10, 337/3.6=9...(11) H ARG 78 + HA LYS 380 OK 12 65 - 18 - 337/3.6=3, 2917/4.8=2...(5) H ARG 78 - HA LYS 80 poor 9 65 - 14 - 337/3.6=3, 4.9/729=2, 6.2/285=1 H CYS 49 - HA LYS 380 lone 5 68 - 7 - 2917/4.8=2, 337/3.6=1 H GLY 106 - HA LYS 380 lone 4 95 - 4 - H CYS 49 - HA LYS 80 lone 3 68 - 4 - 337/3.6=1 H GLY 106 - HA LYS 80 lone 3 95 - 3 - H ALA 102 - HA LYS 380 lone 2 63 - 3 - H ALA 102 - HA LYS 80 lone 2 63 - 3 - Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 6 out of 14 assignments used, quality = 0.90: H GLN 82 + HA LYS 380 OK 56 99 - 57 - 339/3.6=18, 4.6/2903=12...(9) H GLN 82 + HA LYS 80 OK 45 99 - 46 - 339/3.6=22, 4.6/2903=10...(5) H GLU 85 + HA LYS 380 OK 29 90 - 32 - 4.6/2904=10, 3.9/8248=4...(7) H GLU 85 + HA LYS 80 OK 24 90 - 27 - 4.6/2904=8, 335/3.6=4...(6) H ALA 43 + HA LYS 380 OK 13 100 - 13 - ~1626=4, 2.9/283=2...(5) H ALA 43 + HA LYS 80 OK 11 100 - 11 - ~1626=4, 2.9/283=2...(4) HE21 GLN 71 - HA LYS 380 lone 3 99 - 3 - H GLU 114 - HA LYS 380 lone 2 65 - 3 - H GLU 114 - HA LYS 80 lone 2 65 - 3 - H ALA 42 - HA LYS 380 lone 2 85 - 2 - HE21 GLN 71 - HA LYS 80 lone 2 99 - 2 - H LEU 118 - HA LYS 380 lone 2 76 - 3 - H ALA 42 - HA LYS 80 lone 2 85 - 2 - H LEU 118 - HA LYS 80 lone 2 76 - 2 - Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.63 A): 2 out of 36 assignments used, quality = 0.98: HA GLU 81 + HG2 GLU 81 OK 95 96 - 100 - 3.6=100 HA GLU 81 + HG2 GLU 381 OK 63 96 - 66 - 2907/1.8=14, 294=13...(20) HA2 GLY 110 - HG2 GLU 85 poor 4 37 - 11 - ~3043=4, 3.6/3039=2, ~1253=2 HA2 GLY 110 - HG2 GLU 385 poor 4 37 - 11 - ~3043=4, 3.6/3039=2, ~1253=2 HD3 PRO 98 - HG2 GLU 81 lone 2 97 - 2 - HA GLU 54 - HG2 GLU 81 lone 2 93 - 3 - HA GLU 54 - HG2 GLU 381 lone 2 93 - 2 - HD3 PRO 98 - HG2 GLU 381 lone 2 97 - 2 - HA GLU 81 - HG2 GLU 385 lone 2 58 - 4 - 2916/5.1=1 HA GLU 81 - HG2 GLU 85 lone 2 58 - 3 - 2916/5.2=1 HD2 PRO 40 - HG2 GLU 81 lone 1 100 - 1 - HA2 GLY 110 - HG2 GLU 81 lone 1 68 - 2 - HA ARG 48 - HG2 GLU 81 lone 1 97 - 1 - HD2 PRO 126 - HG2 GLU 81 lone 1 76 - 1 - HA2 GLY 110 - HG2 GLU 381 lone 1 68 - 2 - HA ARG 48 - HG2 GLU 381 lone 1 97 - 1 - HD2 PRO 40 - HG2 GLU 381 lone 1 100 - 1 - HD2 PRO 126 - HG2 GLU 381 lone 1 76 - 1 - QA GLY 128 - HG2 GLU 81 lone 1 99 - 1 - QA GLY 128 - HG2 GLU 381 lone 1 99 - 1 - HD2 PRO 40 - HG2 GLU 385 lone 1 65 - 1 - HD2 PRO 40 - HG2 GLU 85 lone 1 65 - 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 81 lone 1 65 - 1 - HD2 PRO 97 - HG2 GLU 381 lone 1 65 - 1 - HD2 PRO 97 - HG2 GLU 385 lone 1 36 - 2 - HD2 PRO 97 - HG2 GLU 85 lone 1 36 - 2 - HA GLU 54 - HG2 GLU 385 lone 0 56 - 1 - HA GLU 54 - HG2 GLU 85 lone 0 56 - 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 - 1 - HD2 PRO 126 - HG2 GLU 85 lone 0 42 - 1 - HA ARG 48 - HG2 GLU 385 lone 0 60 - 0 - HA ARG 48 - HG2 GLU 85 lone 0 60 - 0 - Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.44 A): 2 out of 18 assignments used, quality = 0.95: HA GLU 81 + HG3 GLU 81 OK 88 96 - 92 - 3.6=85, 2906/1.8=16...(10) HA GLU 81 + HG3 GLU 381 OK 59 96 - 62 - 1375=13, 2906/1.8=11...(20) HA GLU 54 - HG3 GLU 81 lone 2 93 - 2 - HD3 PRO 98 - HG3 GLU 81 lone 2 97 - 2 - HA GLU 54 - HG3 GLU 381 lone 2 93 - 2 - HD3 PRO 98 - HG3 GLU 381 lone 2 97 - 2 - HD2 PRO 40 - HG3 GLU 81 lone 1 100 - 1 - HA2 GLY 110 - HG3 GLU 81 lone 1 68 - 2 - HA ARG 48 - HG3 GLU 81 lone 1 97 - 1 - QA GLY 128 - HG3 GLU 81 lone 1 99 - 1 - HA ARG 48 - HG3 GLU 381 lone 1 97 - 1 - HA2 GLY 110 - HG3 GLU 381 lone 1 68 - 1 - HD2 PRO 126 - HG3 GLU 81 lone 1 76 - 1 - QA GLY 128 - HG3 GLU 381 lone 1 99 - 1 - HD2 PRO 40 - HG3 GLU 381 lone 1 100 - 1 - HD2 PRO 126 - HG3 GLU 381 lone 1 76 - 1 - HD2 PRO 97 - HG3 GLU 81 lone 0 65 - 1 - HD2 PRO 97 - HG3 GLU 381 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 = 0.90: H GLN 82 + HG2 GLU 81 OK 64 100 - 64 - 5.0=37, 1062/3.0=12...(8) H GLN 82 + HG2 GLU 381 OK 43 100 - 43 - 339/4.7=7, 3.6/2906=7...(10) H GLU 85 + HG2 GLU 85 OK 25 49 - 52 - 5.2=33, 3037/1.8=10...(5) H GLU 85 + HG2 GLU 381 OK 15 85 - 18 - 1085=5, 1086/3.0=3...(7) H GLU 85 + HG2 GLU 81 OK 15 85 - 18 - 1085=5, 1083/1.8=3...(7) H GLU 85 + HG2 GLU 385 OK 10 49 - 22 - 1085=4, 3037/1.8=3...(10) H ALA 43 - HG2 GLU 381 lone 10 100 - 10 - 696=3, 2914/1.8=1, 2919/3.0=1 H ALA 43 - HG2 GLU 81 lone 10 100 - 10 - 696=3, 2914/1.8=1 H GLU 114 - HG2 GLU 385 poor 6 41 - 16 - 3037/1.8=2, 3042/2.5=2...(6) H GLU 114 - HG2 GLU 85 poor 6 41 - 15 - 3037/1.8=2, 3042/2.5=2...(5) H ALA 43 - HG2 GLU 85 lone 5 64 - 8 - 696=2, 3037/1.8=2, 3042/2.5=1 H ALA 43 - HG2 GLU 385 lone 5 64 - 8 - 696=2, 3037/1.8=2, 3042/2.5=1 H GLN 82 - HG2 GLU 85 lone 5 65 - 7 - 3042/2.5=2, 3037/1.8=2 H GLN 82 - HG2 GLU 385 lone 5 65 - 7 - 3037/1.8=2, 3042/2.5=2 H GLU 114 - HG2 GLU 81 lone 3 73 - 5 - H GLU 114 - HG2 GLU 381 lone 3 73 - 5 - HE21 GLN 71 - HG2 GLU 381 lone 3 97 - 3 - HE21 GLN 71 - HG2 GLU 81 lone 3 97 - 3 - H ALA 42 - HG2 GLU 81 lone 3 78 - 4 - 4.6/696=2 H ALA 42 - HG2 GLU 381 lone 3 78 - 4 - 4.6/696=2 H LEU 118 - HG2 GLU 385 lone 3 47 - 6 - 3042/2.5=2, 3037/1.8=1 H LEU 118 - HG2 GLU 85 lone 3 47 - 6 - 3042/2.5=1, 3037/1.8=1 HE21 GLN 71 - HG2 GLU 85 lone 2 61 - 4 - 270/1.8=1 HE21 GLN 71 - HG2 GLU 385 lone 2 61 - 4 - 270/1.8=1 H LEU 118 - HG2 GLU 381 lone 2 83 - 2 - H LEU 118 - HG2 GLU 81 lone 2 83 - 2 - H ALA 42 - HG2 GLU 85 lone 2 44 - 4 - 4.6/696=1 H ALA 42 - HG2 GLU 385 lone 2 44 - 4 - 4.6/696=1 Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.96: H GLU 81 + HG2 GLU 81 OK 84 100 - 84 - 4.9=60, 2913/1.8=20...(9) H GLU 81 + HG2 GLU 381 OK 73 100 - 73 - 2913/1.8=16, 1052=16...(15) H GLU 81 - HG2 GLU 385 lone 3 65 - 4 - 335/5.1=2 H GLU 81 - HG2 GLU 85 lone 3 65 - 4 - 335/5.2=2 Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.97: H GLU 81 + HG3 GLU 81 OK 88 100 - 88 - 4.9=68, 2912/1.8=21...(9) H GLU 81 + HG3 GLU 381 OK 73 100 - 74 - 2912/1.8=18, 2.9/2907=14...(16) Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 2 out of 14 assignments used, quality = 0.92: H GLN 82 + HG3 GLU 81 OK 81 100 - 82 - 5.0=59, 3.6/2907=17...(11) H GLN 82 + HG3 GLU 381 OK 57 100 - 57 - 3.6/2907=12, 339/4.7=11...(12) H GLU 85 - HG3 GLU 381 OK 22 85 - 26 - 1085/1.8=4, 4.9/3028=4...(9) H GLU 85 - HG3 GLU 81 OK 22 85 - 26 - 1085/1.8=5, 1086/3.0=4...(9) H ALA 43 - HG3 GLU 381 OK 12 100 - 12 - 696/1.8=5, 2919/3.0=1...(4) H ALA 43 - HG3 GLU 81 OK 12 100 - 12 - 696/1.8=5, 2919/3.0=1...(4) H GLU 114 - HG3 GLU 81 poor 7 73 - 10 - 3.6/491=2, 4.2/3849=2...(4) H GLU 114 - HG3 GLU 381 poor 7 73 - 10 - 3.6/491=2, 4.2/3849=2...(4) HE21 GLN 71 - HG3 GLU 381 lone 3 97 - 3 - HE21 GLN 71 - HG3 GLU 81 lone 3 97 - 3 - H LEU 118 - HG3 GLU 381 lone 2 83 - 3 - H LEU 118 - HG3 GLU 81 lone 2 83 - 3 - H ALA 42 - HG3 GLU 81 lone 2 78 - 3 - H ALA 42 - HG3 GLU 381 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 - 2.9=100 H GLU 81 + HA GLU 381 OK 70 100 - 71 - 345=16, 339/3.6=11...(19) 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 65 95 - 69 - 339/3.0=15, 1053=14...(18) H GLU 85 - HA GLU 381 OK 28 97 - 29 - 4.6/2917=8, 1086/3.0=4...(9) H GLU 85 - HA GLU 81 OK 23 97 - 24 - 4.6/2917=6, 1086/3.0=4...(7) H ALA 43 - HA GLU 381 OK 13 100 - 13 - 696/4.1=3, 335/3.0=1...(6) H ALA 43 - HA GLU 81 OK 12 100 - 12 - 696/3.6=4, 335/2.9=1...(5) HE21 GLN 71 - HA GLU 381 lone 3 100 - 3 - HE21 GLN 71 - HA GLU 81 lone 3 100 - 3 - H LEU 118 - HA GLU 381 lone 2 60 - 4 - H ALA 42 - HA GLU 381 lone 2 95 - 2 - H LEU 118 - HA GLU 81 lone 2 60 - 4 - H ALA 42 - HA GLU 81 lone 2 95 - 2 - Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.17 A): 0 out of 8 assignments used, low quality = 0.45: H LEU 84 - HA GLU 381 OK 29 100 - 29 - 4.6/2918=7, 337/3.0=7...(8) H LEU 84 - HA GLU 81 OK 22 100 - 22 - 337/2.9=7, 4.6/2918=6...(7) H ARG 78 - HA GLU 381 lone 5 83 - 6 - 337/3.0=3, 2904/4.8=1 H CYS 49 - HA GLU 381 lone 4 85 - 5 - H ARG 78 - HA GLU 81 lone 4 83 - 5 - 337/2.9=3 H CYS 49 - HA GLU 81 lone 3 85 - 4 - H GLY 106 - HA GLU 381 lone 2 83 - 2 - H GLY 106 - HA GLU 81 lone 2 83 - 2 - Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 3 out of 4 assignments used, quality = 0.76: H MET 83 + HA GLU 381 OK 52 90 - 57 - 350/3.0=18, 338/3.6=14...(9) H MET 83 + HA GLU 81 OK 45 90 - 49 - 338/3.6=22, 350/2.9=17...(8) H GLU 125 + HA GLU 381 OK 12 99 - 12 - 336/3.0=3, 2903/4.8=3...(4) H GLU 125 - HA GLU 81 lone 9 99 - 9 - 336/2.9=3, 338/3.6=2, 1334/3.0=1 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 81 100 - 81 - 4.4=68, 339/3.7=14...(9) H GLN 82 + HB3 GLU 381 OK 53 100 - 54 - 339/3.9=11, 3.6/293=9...(13) H GLU 114 + HB3 GLU 113 OK 23 28 - 83 - 4.2=76, 3828/1.8=9...(5) H GLU 85 - HB3 GLU 381 OK 15 85 - 17 - 1086/1.8=5, 1085/3.0=3...(5) H GLN 82 - HB3 GLU 113 OK 15 47 - 32 - 1056/3.0=6, 1059=6...(8) H GLN 82 - HB3 GLU 413 OK 14 47 - 31 - 1056/3.0=6, 1059=6...(8) H GLU 85 - HB3 GLU 81 OK 14 85 - 17 - 1086/1.8=4, 1085/3.0=3...(5) H ALA 43 - HB3 GLU 381 OK 13 100 - 13 - 696/3.0=4, 2.9/1627=2...(6) H ALA 43 - HB3 GLU 81 OK 12 100 - 12 - 696/3.0=4, 2.9/1627=2...(7) H GLU 114 - HB3 GLU 413 poor 10 28 - 34 - 536/4.0=6, 3817/3.0=5...(9) H GLU 114 - HB3 GLU 381 lone 4 73 - 6 - 4.2/300=1 H GLU 114 - HB3 GLU 81 lone 4 73 - 6 - 4.2/300=1 H LEU 118 - HB3 GLU 381 lone 3 83 - 4 - H LEU 118 - HB3 GLU 81 lone 3 83 - 4 - H LEU 118 - HB3 GLU 113 poor 3 33 - 10 - 3817/3.0=1, 4.6/1293=1...(4) H LEU 118 - HB3 GLU 413 lone 3 33 - 10 - 3817/3.0=1, 4.6/1293=1 HE21 GLN 71 - HB3 GLU 381 lone 3 97 - 3 - HE21 GLN 71 - HB3 GLU 81 lone 3 97 - 3 - HE21 GLN 71 - HB2 ARG 374 lone 2 81 - 3 - 192/4.5=1 H ALA 42 - HB3 GLU 81 lone 2 78 - 3 - H ALA 42 - HB3 GLU 381 lone 2 78 - 3 - HE21 GLN 71 - HB2 ARG 74 lone 2 81 - 2 - 192/4.8=1 H ALA 43 - HB2 ARG 74 lone 1 85 - 2 - H ALA 43 - HB2 ARG 374 lone 1 85 - 2 - H GLN 82 - HB2 ARG 74 lone 1 85 - 1 - H GLN 82 - HB2 ARG 374 lone 1 85 - 1 - H ALA 43 - HB3 GLU 113 lone 1 46 - 2 - H ALA 43 - HB3 GLU 413 lone 1 46 - 2 - H ALA 42 - HB2 ARG 374 lone 1 61 - 2 - H ALA 42 - HB2 ARG 74 lone 1 61 - 2 - H GLU 85 - HB3 GLU 113 lone 1 34 - 3 - H GLU 85 - HB3 GLU 413 lone 1 34 - 3 - H GLU 114 - HB2 ARG 374 lone 1 57 - 2 - H GLU 114 - HB2 ARG 74 lone 1 57 - 2 - H LEU 118 - HB2 ARG 374 lone 1 65 - 1 - H LEU 118 - HB2 ARG 74 lone 1 65 - 1 - HE21 GLN 71 - HB3 GLU 413 lone 1 43 - 1 - HE21 GLN 71 - HB3 GLU 113 lone 1 43 - 1 - H GLU 85 - HB2 ARG 74 lone 0 67 - 1 - H GLU 85 - HB2 ARG 374 lone 0 67 - 1 - H ALA 42 - HB3 GLU 113 lone 0 31 - 1 - H ALA 42 - HB3 GLU 413 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 = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 - 100 - 3.7=100 H GLU 81 + HB3 GLU 381 OK 66 100 - 66 - 2921/1.8=13, 2915/3.0=12...(15) H GLU 81 - HB3 GLU 113 poor 8 47 - 17 - 2.9/293=3, 1050/1.8=3...(8) H GLU 81 - HB3 GLU 413 poor 8 47 - 17 - 2.9/293=3, 1050/1.8=3...(8) H GLU 81 - HB2 ARG 374 lone 1 85 - 1 - H GLU 81 - HB2 ARG 74 lone 1 85 - 1 - Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 2 out of 6 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 - 100 - 3.7=100 H GLU 81 + HB2 GLU 381 OK 68 100 - 69 - 2920/1.8=13, 2915/3.0=12...(16) H GLU 81 - HB2 GLU 413 OK 13 66 - 19 - 3830/1.8=4, 2.9/292=3...(9) H GLU 81 - HB2 GLU 113 OK 13 66 - 19 - 3830/1.8=4, 2.9/292=3...(9) 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 75 100 - 75 - 4.4=56, 1062/1.8=16...(7) H GLN 82 + HB2 GLU 381 OK 46 100 - 47 - 339/3.9=10, 1062/1.8=9...(10) H GLU 114 + HB2 GLU 113 OK 30 42 - 72 - 4.2=63, 1280/1.8=7...(5) H GLN 82 + HB2 GLU 113 OK 20 66 - 30 - 1059/1.8=10, 1056/3.0=6...(8) H GLN 82 - HB2 GLU 413 OK 20 66 - 30 - 1059/1.8=9, 1056/3.0=5...(8) H GLU 85 - HB2 GLU 381 OK 15 85 - 18 - 1086=5, 1085/3.0=3...(6) H GLU 85 - HB2 GLU 81 OK 14 85 - 17 - 1086=5, 1085/3.0=3...(6) H GLU 114 - HB2 GLU 413 OK 13 42 - 31 - 3.6/490=6, 536/4.0=5...(8) H ALA 43 - HB2 GLU 381 OK 10 100 - 10 - 696/3.0=3, 2919/1.8=1...(5) H ALA 43 - HB2 GLU 81 lone 10 100 - 10 - 696/3.0=3, 2919/1.8=1...(5) H GLU 114 - HB2 GLU 381 lone 4 73 - 6 - 3.6/490=2 H GLU 114 - HB2 GLU 81 lone 4 73 - 6 - 3.6/490=2 H GLU 114 - HB3 GLU 360 lone 4 68 - 6 - 1276/3.0=2, 2240/3.0=1 H GLU 114 - HB3 GLU 60 lone 4 68 - 6 - 1276/3.0=2, 2240/3.0=1 H GLU 85 - HB3 GLU 60 lone 4 79 - 5 - 1086=2, 1084/3.0=1 H GLN 82 - HB3 GLU 60 lone 4 96 - 4 - 1057/3.0=1 H GLN 82 - HB3 GLU 360 lone 4 96 - 4 - 1057/3.0=1 H GLU 85 - HB3 GLU 360 lone 3 79 - 4 - 1086=1 H LEU 118 - HB2 GLU 113 lone 3 49 - 6 - 3817/3.0=1 H LEU 118 - HB2 GLU 413 lone 3 49 - 6 - 3817/3.0=1 HE21 GLN 71 - HB2 GLU 381 lone 3 97 - 3 - HE21 GLN 71 - HB2 GLU 81 lone 2 97 - 2 - H LEU 118 - HB3 GLU 360 lone 2 77 - 3 - H LEU 118 - HB3 GLU 60 lone 2 77 - 3 - H LEU 118 - HB2 GLU 381 lone 2 83 - 2 - H LEU 118 - HB2 GLU 81 lone 2 83 - 2 - H ALA 42 - HB2 GLU 81 lone 2 78 - 2 - H ALA 42 - HB2 GLU 381 lone 1 78 - 2 - H GLU 85 - HB2 GLU 113 lone 1 50 - 3 - H GLU 85 - HB2 GLU 413 lone 1 50 - 3 - HE21 GLN 71 - HB3 GLU 360 lone 1 93 - 1 - HE21 GLN 71 - HB3 GLU 60 lone 1 93 - 1 - H ALA 43 - HB3 GLU 360 lone 1 96 - 1 - H ALA 43 - HB3 GLU 60 lone 1 96 - 1 - H ALA 43 - HB2 GLU 113 lone 1 66 - 2 - H ALA 43 - HB2 GLU 413 lone 1 66 - 2 - HE21 GLN 71 - HB2 GLU 413 lone 1 62 - 1 - HE21 GLN 71 - HB2 GLU 113 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 113 lone 0 45 - 0 - H ALA 42 - HB2 GLU 413 lone 0 45 - 0 - 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 5 90 - 5 - ~541=1, 4.8/306=1, ~2932=1 HA SER 111 - QB GLN 82 lone 5 90 - 5 - ~541=1, ~2932=1, 4.8/306=1 Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 0 out of 6 assignments used, low quality = 0.37: HA TRP 72 - HA GLN 71 OK 21 58 - 36 - ~225=11, ~193=10...(5) HA TRP 72 - HA GLN 371 OK 21 58 - 36 - 227/3.6=15, ~225=8...(7) HA TRP 72 - HA GLN 82 lone 3 100 - 3 - ~1055=1 HA TRP 72 - HA GLN 382 lone 3 100 - 3 - ~1055=1 HA TRP 72 - HA LEU 389 lone 2 81 - 2 - HA TRP 72 - HA LEU 89 lone 2 81 - 2 - Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.72 A): 2 out of 8 assignments used, quality = 0.82: H GLN 71 + HG3 GLN 71 OK 59 84 - 71 - 4.9=44, 2624/1.8=18...(7) H GLN 71 + HG3 GLN 371 OK 57 84 - 68 - 2624/1.8=17, 272=14...(19) H GLN 71 - QG GLN 382 lone 6 85 - 7 - 272=2, 276/2.1=1 H GLN 71 - QG GLN 82 lone 6 85 - 7 - 272=2, 276/2.1=1 H ARG 74 - HG3 GLN 371 lone 2 75 - 3 - H ARG 74 - HG3 GLN 71 lone 2 75 - 3 - H ARG 74 - QG GLN 382 lone 1 76 - 1 - H ARG 74 - QG GLN 82 lone 1 76 - 1 - Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 2 out of 30 assignments used, quality = 0.94: H GLN 82 + HA GLN 82 OK 92 92 - 100 - 2.9=100 HE21 GLN 71 + HA GLN 71 OK 31 59 - 52 - 5.5=31, 3.5/1355=8...(9) HE21 GLN 71 - HA GLN 371 OK 30 59 - 52 - 2623/3.8=8, 269/3.8=6...(17) H GLN 82 - HA GLN 382 OK 29 92 - 32 - 338/3.6=8, 341=7...(11) H GLU 85 - HA GLN 82 OK 26 99 - 27 - 385=9, 356/3.6=8...(6) H GLU 85 - HA GLN 382 OK 26 99 - 27 - 385=9, 356/3.6=8...(6) H GLU 85 - HA LEU 89 OK 13 79 - 16 - 385=6, 4.5/381=2...(4) H GLU 85 - HA LEU 389 OK 12 79 - 16 - 385=5, 4.5/381=2...(4) HE21 GLN 71 - HA GLN 382 lone 6 100 - 6 - HE21 GLN 71 - HA GLN 82 lone 6 100 - 6 - H GLN 82 - HA GLN 371 lone 2 49 - 5 - H GLN 82 - HA GLN 71 lone 2 49 - 5 - H GLN 82 - HA LEU 389 lone 2 71 - 3 - H GLN 82 - HA LEU 89 lone 2 71 - 3 - H ALA 43 - HA GLN 82 lone 2 99 - 2 - H ALA 43 - HA GLN 382 lone 2 99 - 2 - H ALA 43 - HA GLN 71 lone 2 58 - 3 - 693/2925=1 H ALA 43 - HA GLN 371 lone 2 58 - 3 - 693/2925=1 H GLU 85 - HA GLN 371 lone 1 56 - 2 - H GLU 85 - HA GLN 71 lone 1 56 - 2 - HE21 GLN 71 - HA LEU 389 lone 1 83 - 1 - H ALA 42 - HA GLN 382 lone 1 97 - 1 - H ALA 42 - HA GLN 82 lone 1 97 - 1 - HE21 GLN 71 - HA LEU 89 lone 1 83 - 1 - H ALA 43 - HA LEU 389 lone 1 81 - 1 - H ALA 43 - HA LEU 89 lone 1 81 - 1 - H ALA 42 - HA LEU 389 lone 1 76 - 1 - H ALA 42 - HA LEU 89 lone 1 76 - 1 - H ALA 42 - HA GLN 371 lone 0 54 - 1 - H ALA 42 - HA GLN 71 lone 0 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 72 98 - 74 - 2623/1.8=13, 269=13...(25) H GLN 82 + QG GLN 82 OK 58 76 - 77 - 4.2=71, 2.9/305=8...(5) H GLU 85 - QG GLN 382 OK 17 100 - 17 - 356/4.3=7, 1086/2.1=5, 385/3.3=5 H GLU 85 - QG GLN 82 OK 17 100 - 17 - 356/4.5=6, 1086/2.1=5, 385/3.4=5 H GLN 82 - QG GLN 382 OK 16 76 - 21 - 338/4.3=5, 341/3.3=3...(9) HE21 GLN 71 - QG GLN 382 lone 7 98 - 7 - 269=1, 1.7/2625=1 HE21 GLN 71 - QG GLN 82 lone 7 98 - 7 - 269=1, 1.7/2625=1 H GLN 82 - HG3 GLN 371 lone 5 75 - 7 - H GLN 82 - HG3 GLN 71 lone 5 75 - 7 - H GLU 85 - HG3 GLN 371 lone 3 100 - 3 - H GLU 85 - HG3 GLN 71 lone 3 100 - 3 - H ALA 43 - HG3 GLN 371 lone 3 93 - 3 - H ALA 43 - HG3 GLN 71 lone 3 93 - 3 - H ALA 43 - QG GLN 382 lone 1 93 - 1 - H ALA 43 - QG GLN 82 lone 1 93 - 1 - H ALA 42 - HG3 GLN 371 lone 1 100 - 1 - H ALA 42 - HG3 GLN 71 lone 1 100 - 1 - H ALA 42 - QG GLN 382 lone 1 100 - 1 - H ALA 42 - QG GLN 82 lone 1 100 - 1 - Peak 2932 from c13no.peaks (7.48, 2.44, 34.75 ppm; 3.84 A): 8 out of 12 assignments used, quality = 0.80: HE21 GLN 107 + QG GLN 82 OK 24 99 - 24 - 1236=4, 1.7/1242=3...(10) HE21 GLN 107 + QG GLN 382 OK 24 99 - 24 - 1236=4, 1.7/1242=3...(10) HE21 GLN 107 + HG3 GLN 71 OK 20 99 - 21 - 1236=3, ~3625=3...(8) HE21 GLN 107 + HG3 GLN 371 OK 20 99 - 21 - 1236=3, ~3625=3...(8) H GLN 107 + HG3 GLN 71 OK 14 86 - 17 - 3.0/2620=6, 1232=3...(4) H GLN 107 + QG GLN 82 OK 14 87 - 16 - 3.0/2620=5, 1232=3...(4) H GLN 107 + HG3 GLN 371 OK 14 86 - 17 - 3.0/2620=6, 1232=3...(4) H GLN 107 + QG GLN 382 OK 14 87 - 16 - 3.0/2620=5, 1232=3...(4) H SER 111 - QG GLN 382 lone 5 68 - 8 - ~2924=6 H SER 111 - QG GLN 82 lone 5 68 - 7 - ~2924=6 H SER 111 - HG3 GLN 371 lone 1 67 - 1 - H SER 111 - HG3 GLN 71 lone 1 67 - 1 - Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 2 out of 6 assignments used, quality = 0.50: H SER 79 + HA GLN 382 OK 30 100 - 30 - 340/3.0=11, 2934/3.3=9...(4) H SER 79 + HA GLN 82 OK 30 100 - 30 - 340/2.9=11, 2934/3.4=9...(4) H SER 79 - HA GLN 371 lone 2 59 - 3 - 2934/3.8=1 H SER 79 - HA GLN 71 lone 2 59 - 3 - 2934/3.9=1 H SER 79 - HA LEU 89 lone 1 82 - 1 - H SER 79 - HA LEU 389 lone 1 82 - 1 - Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.62: H SER 79 + QG GLN 82 OK 39 100 - 39 - 2933/3.4=15, 340/4.2=11...(4) H SER 79 + QG GLN 382 OK 38 100 - 39 - 2933/3.3=15, 340/4.4=10...(4) H SER 79 - HG3 GLN 371 lone 5 100 - 5 - 322/3.5=1, 1031=1 H SER 79 - HG3 GLN 71 lone 5 100 - 5 - 322/3.5=1, 1031=1 Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 2 out of 6 assignments used, quality = 0.56: H PHE 92 + HA LEU 389 OK 34 82 - 42 - 406/3.6=16, 1167/4.3=10...(7) H PHE 92 + HA LEU 89 OK 33 82 - 41 - 406/3.6=15, 1167/4.3=10...(7) H PHE 92 - HA GLN 382 lone 6 100 - 6 - 4.1/1386=2 H PHE 92 - HA GLN 82 lone 6 100 - 6 - 4.1/1386=2 H PHE 92 - HA GLN 371 lone 3 59 - 5 - H PHE 92 - HA GLN 71 lone 3 59 - 5 - Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 2 assignments used, low quality = 0.10: H GLU 99 - HB2 GLU 341 OK 10 100 - 10 - 1191=3, 3.0/415=2, 4.3/26=1 H GLU 99 - HB2 GLU 41 lone 10 100 - 10 - 1191=3, 3.0/415=2, 4.3/26=1 Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 2 out of 2 assignments used, quality = 0.93: QD2 LEU 73 + QE MET 383 OK 74 100 - 74 - 2.1/8122=18, 2.1/1635=15...(23) QD2 LEU 73 + QE MET 83 OK 73 100 - 73 - 2.1/8122=18, 2.1/1635=15...(19) Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 2 out of 2 assignments used, quality = 0.94: QD2 LEU 73 + QB LEU 384 OK 77 95 - 81 - 3067/2.3=20, ~8312=15...(31) QD2 LEU 73 + QB LEU 84 OK 76 95 - 80 - 3067/2.3=19, ~8312=14...(29) Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 2 out of 8 assignments used, quality = 0.96: QD1 LEU 73 + QB LEU 384 OK 81 99 - 82 - 8312/2.3=21, 2.1/2938=20...(26) QD1 LEU 73 + QB LEU 84 OK 81 99 - 81 - 8312/2.3=21, 2.1/2938=20...(25) QD2 LEU 62 - QB LEU 384 OK 41 96 - 43 - 2997/2.3=6, 2993/2.5=5...(12) QD2 LEU 62 - QB LEU 84 OK 40 96 - 42 - 2997/2.3=6, 2993/2.5=5...(12) HB3 ARG 44 - QB LEU 384 OK 12 81 - 15 - 2997/2.3=2, 4.6/685=2...(6) HB3 ARG 44 - QB LEU 84 OK 11 81 - 14 - 2997/2.3=2, 4.6/685=2...(6) ?HB3 LEU 73 - QB LEU 384 lone 0 39 - 1 - ?HB3 LEU 73 - QB LEU 84 lone 0 39 - 1 - Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 3 out of 8 assignments used, quality = 0.95: QD1 LEU 73 + HA LEU 84 OK 72 99 - 73 - 8312/4.0=16, 2.1/2941=14...(23) QD1 LEU 73 + HA LEU 384 OK 72 99 - 73 - 8312/4.0=16, 2.1/2941=14...(23) QD2 LEU 62 + HA LEU 384 OK 32 96 - 34 - 2939/2.5=5, 2997/4.0=5...(10) QD2 LEU 62 - HA LEU 84 OK 32 96 - 34 - 2939/2.5=5, 2997/4.0=5...(10) HB3 ARG 44 - HA LEU 384 poor 9 81 - 11 - 2997/4.0=2, 2939/2.5=2...(4) HB3 ARG 44 - HA LEU 84 poor 9 81 - 11 - 2997/4.0=2, 2939/2.5=2...(4) ?HB3 LEU 73 - HA LEU 384 lone 0 39 - 1 - ?HB3 LEU 73 - HA LEU 84 lone 0 39 - 1 - Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + HA LEU 384 OK 80 99 - 81 - 2938/2.5=23, 3067/4.0=21...(29) QD2 LEU 73 + HA LEU 84 OK 80 99 - 81 - 2938/2.5=23, 3067/4.0=21...(29) 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 - 2.9=100 HB2 MET 83 + HG2 MET 383 OK 85 100 - 85 - 2967/1.8=12, 1.8/2945=11...(36) HG3 GLU 81 - HG2 MET 383 lone 7 100 - 7 - 5.0/2982=2, 8124/3.4=1 HG3 GLU 81 - HG2 MET 83 lone 6 100 - 6 - 5.0/2982=2, 8124/3.3=1 HG3 GLU 113 - HG2 MET 383 lone 2 100 - 2 - HG3 GLU 113 - HG2 MET 83 lone 2 100 - 2 - HG3 PRO 58 - HG2 MET 383 lone 1 60 - 2 - HG3 PRO 58 - HG2 MET 83 lone 1 60 - 2 - HG3 GLU 67 - HG2 MET 383 lone 0 57 - 1 - HG3 GLU 67 - HG2 MET 83 lone 0 57 - 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 73 100 - 73 - 2950=12, 2.9/2943=9...(27) HB2 LEU 68 - HG2 MET 83 lone 8 95 - 8 - HB2 LEU 68 - HG2 MET 383 lone 8 95 - 8 - QB GLU 85 - HG2 MET 383 lone 6 65 - 10 - 4.7/3005=3, 3.4/2982=2, ~1646=1 QB GLU 85 - HG2 MET 83 lone 6 65 - 10 - 4.7/3005=3, 3.4/2982=2, ~1646=1 QG GLU 53 - HG2 MET 383 lone 1 100 - 1 - QG GLU 53 - HG2 MET 83 lone 1 100 - 1 - QB GLN 71 - HG2 MET 383 lone 1 98 - 1 - QB GLN 71 - HG2 MET 83 lone 1 98 - 1 - HB3 GLN 64 - HG2 MET 383 lone 1 98 - 1 - HB3 GLN 64 - HG2 MET 83 lone 1 98 - 1 - QG GLU 90 - HG2 MET 383 lone 0 97 - 0 - QB GLU 67 - HG2 MET 383 lone 0 63 - 1 - QB GLU 67 - HG2 MET 83 lone 0 63 - 1 - QG GLU 90 - HG2 MET 83 lone 0 97 - 0 - HB2 LEU 118 - HG2 MET 383 lone 0 60 - 1 - HB2 LEU 118 - HG2 MET 83 lone 0 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 - 2.9=100 HB3 MET 83 + HG2 MET 383 OK 93 100 - 93 - 1.8/2943=18, 2958/1.8=15...(37) QG ARG 124 - HG2 MET 383 OK 12 87 - 13 - ~1643=3, 2952/1.8=2...(5) QG ARG 124 - HG2 MET 83 OK 12 87 - 13 - ~1643=3, 2952/1.8=2...(5) HB3 LEU 87 - HG2 MET 383 OK 10 63 - 16 - 3.1/2961=3, 3.1/2948=2...(8) HB3 LEU 87 - HG2 MET 83 OK 10 63 - 16 - 3.1/2961=3, 3.1/2948=2...(9) QB GLN 91 - HG2 MET 383 lone 2 76 - 2 - QB GLN 91 - HG2 MET 83 lone 2 76 - 2 - QG ARG 46 - HG2 MET 383 lone 1 92 - 1 - QG ARG 46 - HG2 MET 83 lone 1 92 - 1 - ?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): 4 out of 16 assignments used, quality = 0.72: HB3 ARG 78 + HG2 MET 383 OK 40 85 - 48 - 2953/1.8=9, 1.8/2780=9...(15) HB3 ARG 78 + HG2 MET 83 OK 40 85 - 47 - 2953/1.8=9, 1.8/2780=8...(15) QG ARG 108 + HG2 MET 383 OK 12 85 - 14 - 2953/1.8=3, 1645/3.4=3...(4) QG ARG 108 + HG2 MET 83 OK 12 85 - 14 - 2953/1.8=3, 1645/3.3=3...(4) HG3 ARG 70 - HG2 MET 383 poor 9 85 - 10 - 2953/1.8=2, 1645/3.4=2 HG3 ARG 70 - HG2 MET 83 lone 8 85 - 10 - 2953/1.8=2, 1645/3.3=2 HB2 LEU 96 - HG2 MET 383 lone 4 100 - 4 - HB2 LEU 96 - HG2 MET 83 lone 4 100 - 4 - QB ALA 117 - HG2 MET 383 lone 3 71 - 5 - QB ALA 117 - HG2 MET 83 lone 3 71 - 4 - QB ALA 63 - HG2 MET 383 lone 3 100 - 3 - QB ALA 63 - HG2 MET 83 lone 3 100 - 3 - 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 75 100 - 75 - 1637=15, 3.3/2944=11...(24) QB LEU 84 + HG2 MET 383 OK 56 93 - 60 - 2.3/3002=9, 3000/3.0=6...(26) QB LEU 84 + HG2 MET 83 OK 56 93 - 60 - 2.3/3002=9, 3005=6...(25) HG2 ARG 78 - HG2 MET 383 OK 36 100 - 36 - 2.9/2946=7, 2.9/2780=6...(12) HG2 ARG 78 - HG2 MET 83 OK 35 100 - 36 - 2.9/2946=7, 2.9/2780=5...(11) HB2 LEU 86 - HG2 MET 383 OK 17 100 - 17 - ~3056=5, 3.1/3058=4...(5) HB2 LEU 86 - HG2 MET 83 OK 17 100 - 17 - ~3056=5, 3.1/3058=4...(5) HG3 PRO 109 - HG2 MET 383 OK 13 81 - 16 - 2.3/692=3, ~691=2...(8) HG3 PRO 109 - HG2 MET 83 OK 13 81 - 16 - 2.3/692=3, ~691=2...(8) HB2 ARG 108 - HG2 MET 383 OK 11 99 - 11 - 2.5/2946=2, 4.8/692=2...(4) HB2 ARG 108 - HG2 MET 83 OK 10 99 - 10 - 2.5/2946=2, 4.8/692=2...(4) HB2 LEU 62 - HG2 MET 383 lone 8 89 - 9 - ~2955=1 HB2 LEU 62 - HG2 MET 83 lone 8 89 - 9 - ~2955=1 QD LYS 80 - HG2 MET 383 poor 8 63 - 13 - ~8123=5, ~8126=5 QD LYS 80 - HG2 MET 83 poor 8 63 - 12 - ~8123=5, ~8126=5 HB3 ARG 124 - HG2 MET 383 poor 7 60 - 11 - ~1643=3, 4.3/2984=2, 2.5/2945=1 HB3 ARG 124 - HG2 MET 83 poor 7 60 - 11 - ~1643=3, 4.3/2984=2, 2.5/2945=1 HB2 LEU 45 - HG2 MET 383 lone 6 93 - 6 - HB2 LEU 45 - HG2 MET 83 lone 5 93 - 6 - HG2 ARG 70 - HG2 MET 383 lone 5 71 - 7 - 1.8/2946=2, ~2953=1, ~1645=1 HG2 ARG 70 - HG2 MET 83 lone 5 71 - 7 - 1.8/2946=2, ~2953=1, ~1645=1 QB ARG 48 - HG2 MET 383 lone 2 95 - 2 - QB ARG 48 - HG2 MET 83 lone 2 95 - 2 - HB3 GLU 41 - HG2 MET 383 lone 2 68 - 3 - HB3 GLU 41 - HG2 MET 83 lone 2 68 - 3 - HB3 GLU 53 - HG2 MET 383 lone 2 81 - 2 - HB3 GLU 53 - HG2 MET 83 lone 2 81 - 2 - HB3 ARG 74 - HG2 MET 383 lone 1 63 - 2 - HB3 ARG 74 - HG2 MET 83 lone 1 63 - 2 - HG3 ARG 123 - HG2 MET 383 lone 1 89 - 1 - HG3 ARG 123 - HG2 MET 83 lone 1 89 - 1 - 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): 3 out of 12 assignments used, quality = 0.96: QD1 LEU 84 + HG2 MET 383 OK 75 100 - 75 - 8316/3.7=17, 3002=14...(20) QD1 LEU 84 + HG2 MET 83 OK 74 100 - 74 - 8316/3.9=16, 3002=14...(20) QD1 LEU 87 + HG2 MET 383 OK 36 100 - 36 - 2.1/2961=5, 1636/3.4=5...(12) QD1 LEU 87 - HG2 MET 83 OK 35 100 - 36 - 2.1/2961=5, 1636/3.3=5...(11) QD1 LEU 65 - HG2 MET 383 OK 25 97 - 26 - 2.1/2961=4, 2962/3.0=3...(8) QD1 LEU 65 - HG2 MET 83 OK 25 97 - 26 - 2.1/2961=4, 2962/2.9=3...(8) ?HB3 LEU 73 - HG2 MET 383 OK 17 95 - 17 - 1074/4.9=3, 2954/1.8=2...(6) ?HB3 LEU 73 - HG2 MET 83 OK 16 95 - 17 - 1074/5.0=3, 2954/1.8=2...(6) QD2 LEU 45 - HG2 MET 383 OK 10 95 - 11 - 1636/3.4=2, 2968/3.0=1...(5) QD2 LEU 45 - HG2 MET 83 OK 10 95 - 11 - 1636/3.3=2, 2968/2.9=1...(5) QD2 LEU 89 - HG2 MET 383 lone 6 100 - 6 - QD2 LEU 89 - HG2 MET 83 lone 6 100 - 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, 2937/3.4=22...(38) QD2 LEU 73 + HG2 MET 83 OK 92 100 - 92 - 2956/1.8=23, 2937/3.3=22...(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 83 100 - 83 - 2944=17, 2943/3.0=11...(28) HD3 ARG 44 - HG3 MET 383 OK 15 96 - 16 - 1820/3.0=4, 2959/3.0=2...(7) HD3 ARG 44 - HG3 MET 83 OK 15 96 - 16 - 1820/2.9=3, 2959/2.9=2...(6) HB2 PRO 97 - HG3 MET 383 lone 7 93 - 7 - 3417/4.9=1 HB2 PRO 97 - HG3 MET 83 lone 6 93 - 7 - 3417/5.0=1 HB2 CYS 69 - HG3 MET 383 lone 5 100 - 5 - HB2 CYS 69 - HG3 MET 83 lone 5 100 - 5 - HB3 PHE 50 - HG3 MET 383 lone 4 87 - 4 - HB3 PHE 50 - HG3 MET 83 lone 3 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 72 100 - 72 - 1637/1.8=12, 3.3/2944=10...(22) QB LEU 84 + HG3 MET 383 OK 46 81 - 57 - 3.2/2980=6, ~3002=6...(23) QB LEU 84 + HG3 MET 83 OK 46 81 - 57 - ~3002=6, 3.2/2980=5...(22) HG2 ARG 78 - HG3 MET 383 OK 36 99 - 37 - 2.9/2953=6, ~2946=4...(13) HG2 ARG 78 - HG3 MET 83 OK 35 99 - 36 - 2.9/2953=6, ~2946=4...(13) HB2 LEU 86 - HG3 MET 83 OK 18 96 - 18 - 3.1/3056=7, ~3058=4...(6) HB2 LEU 86 - HG3 MET 383 OK 18 96 - 18 - 3.1/3056=7, ~3058=4...(6) HG LEU 86 - HG3 MET 83 OK 11 60 - 18 - 2.1/3056=9, ~3058=5 HG LEU 86 - HG3 MET 383 OK 11 60 - 18 - 2.1/3056=9, ~3058=5 HG3 PRO 109 - HG3 MET 383 poor 10 63 - 16 - 2.3/691=3, ~692=2...(6) HG3 PRO 109 - HG3 MET 83 poor 10 63 - 15 - 2.3/691=3, ~692=2...(6) HB2 ARG 108 - HG3 MET 383 lone 9 95 - 10 - 2.5/2953=2, 4.8/691=2, ~2946=1 HB2 ARG 108 - HG3 MET 83 lone 9 95 - 9 - 2.5/2953=2, 4.8/691=2, ~2946=1 HB3 ARG 124 - HG3 MET 83 poor 9 78 - 11 - ~1643=3, 4.3/2981=2, 2.5/2952=1 HB3 ARG 124 - HG3 MET 383 poor 9 78 - 11 - ~1643=3, 4.3/2981=2, 2.5/2952=1 HB2 LEU 62 - HG3 MET 383 lone 7 73 - 10 - 3.1/2955=1 HB2 LEU 62 - HG3 MET 83 lone 7 73 - 9 - 3.1/2955=1 HB2 LEU 45 - HG3 MET 383 lone 5 81 - 6 - HB2 LEU 45 - HG3 MET 83 lone 5 81 - 6 - HB3 GLU 41 - HG3 MET 383 lone 2 85 - 3 - HB3 GLU 53 - HG3 MET 83 lone 2 93 - 2 - HB3 GLU 53 - HG3 MET 383 lone 2 93 - 2 - HB3 GLU 41 - HG3 MET 83 lone 2 85 - 2 - QB ARG 48 - HG3 MET 383 lone 2 99 - 2 - QB ARG 48 - HG3 MET 83 lone 2 99 - 2 - HB3 ARG 74 - HG3 MET 383 lone 1 81 - 2 - HB3 ARG 74 - HG3 MET 83 lone 1 81 - 1 - HG3 ARG 123 - HG3 MET 383 lone 0 73 - 1 - HG3 ARG 123 - HG3 MET 83 lone 0 73 - 1 - 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 - 2.9=100 HB3 MET 83 + HG3 MET 383 OK 93 100 - 93 - 2958=19, 1.8/2967=15...(37) QG ARG 124 - HG3 MET 383 OK 11 87 - 13 - ~1643=3, 2945/1.8=2...(5) QG ARG 124 - HG3 MET 83 OK 11 87 - 13 - ~1643=3, 2945/1.8=2...(5) HB3 LEU 87 - HG3 MET 383 poor 9 63 - 15 - 3.1/2954=2, ~2961=2...(8) HB3 LEU 87 - HG3 MET 83 poor 9 63 - 15 - 3.1/2954=2, ~2961=2...(8) QB GLN 91 - HG3 MET 383 lone 1 76 - 2 - QB GLN 91 - HG3 MET 83 lone 1 76 - 2 - QG ARG 46 - HG3 MET 383 lone 1 92 - 1 - QG ARG 46 - HG3 MET 83 lone 1 92 - 1 - ?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): 4 out of 16 assignments used, quality = 0.70: HB3 ARG 78 + HG3 MET 383 OK 38 85 - 45 - 2946/1.8=12, 1645/3.4=9...(13) HB3 ARG 78 + HG3 MET 83 OK 36 85 - 43 - 2946/1.8=12, 1645/3.3=9...(12) QG ARG 108 + HG3 MET 383 OK 13 85 - 15 - 2946/1.8=4, 1645/3.4=3...(4) QG ARG 108 + HG3 MET 83 OK 12 85 - 14 - 2946/1.8=4, 1645/3.3=3...(4) HG3 ARG 70 - HG3 MET 383 lone 8 85 - 10 - 2946/1.8=3, 1645/3.4=2 HG3 ARG 70 - HG3 MET 83 lone 8 85 - 9 - 2946/1.8=3, 1645/3.3=2 QB ALA 63 - HG3 MET 383 lone 4 100 - 4 - HB2 LEU 96 - HG3 MET 383 lone 3 100 - 3 - 2946/1.8=1 QB ALA 63 - HG3 MET 83 lone 3 100 - 3 - QB ALA 117 - HG3 MET 383 lone 3 71 - 5 - 1077/4.9=1 HB2 LEU 96 - HG3 MET 83 lone 3 100 - 3 - 2946/1.8=1 QB ALA 117 - HG3 MET 83 lone 3 71 - 4 - 1077/5.0=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): 3 out of 12 assignments used, quality = 0.94: QD1 LEU 84 + HG3 MET 383 OK 72 100 - 72 - 8316/3.7=17, 3002/1.8=13...(19) QD1 LEU 84 + HG3 MET 83 OK 70 100 - 70 - 8316/3.9=16, 3002/1.8=13...(18) QD1 LEU 87 + HG3 MET 383 OK 33 100 - 34 - 1636/3.4=5, 2948/1.8=4...(13) QD1 LEU 87 - HG3 MET 83 OK 33 100 - 33 - 1636/3.3=5, 2948/1.8=4...(12) QD1 LEU 65 - HG3 MET 383 OK 24 97 - 25 - 2962/3.0=3, ~2961=3...(8) QD1 LEU 65 - HG3 MET 83 OK 23 97 - 24 - 2962/2.9=3, ~2961=3...(8) ?HB3 LEU 73 - HG3 MET 383 OK 16 95 - 17 - 1074/4.9=3, 2948/1.8=2...(6) ?HB3 LEU 73 - HG3 MET 83 OK 15 95 - 15 - 1074/5.0=3, 2948/1.8=2...(6) QD2 LEU 45 - HG3 MET 383 lone 9 95 - 10 - 1636/3.4=2, 2968/3.0=1...(5) QD2 LEU 45 - HG3 MET 83 lone 9 95 - 9 - 1636/3.3=1, 2968/2.9=1...(5) QD2 LEU 89 - HG3 MET 383 lone 5 100 - 5 - QD2 LEU 89 - HG3 MET 83 lone 5 100 - 5 - 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, 1635/3.4=17...(34) QD1 LEU 73 + HG3 MET 83 OK 90 100 - 90 - 2.1/2956=22, 1635/3.3=17...(32) QD2 LEU 62 - HG3 MET 383 OK 26 100 - 27 - 1635/3.4=4, 2969/3.0=4...(6) QD2 LEU 62 - HG3 MET 83 OK 25 100 - 25 - 1635/3.3=4, 2969/2.9=4...(6) HB3 ARG 44 - HG3 MET 383 OK 23 93 - 25 - 2969/3.0=3, 1635/3.4=3...(10) HB3 ARG 44 - HG3 MET 83 OK 22 93 - 24 - 2969/2.9=3, 1635/3.3=3...(10) ?HB3 LEU 73 - HG3 MET 383 lone 1 39 - 1 - ?HB3 LEU 73 - HG3 MET 83 lone 1 39 - 1 - 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 - 2937/3.4=19, 2973/3.7=17...(33) QD2 LEU 73 + HG3 MET 83 OK 87 100 - 87 - 2937/3.3=19, 2949/1.8=17...(31) 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 87 100 - 87 - 2965=20, 2943/3.0=11...(31) HG3 GLU 81 - HB3 MET 383 lone 9 100 - 9 - 5.0/1061=3, 1078/4.6=1 HG3 GLU 81 - HB3 MET 83 lone 8 100 - 8 - 5.0/1061=3, 1078/4.6=1 HG3 GLU 113 - HB3 MET 383 lone 3 100 - 3 - HG3 GLU 113 - HB3 MET 83 lone 3 100 - 3 - HG3 PRO 58 - HB3 MET 383 lone 2 60 - 3 - HG3 PRO 58 - HB3 MET 83 lone 1 60 - 2 - HG3 GLU 67 - HB3 MET 83 lone 0 57 - 1 - HG3 GLU 67 - HB3 MET 383 lone 0 57 - 1 - 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 - 2.9=100 HG3 MET 83 + HB3 MET 383 OK 91 100 - 91 - 2952=17, 2967/1.8=14...(37) HB2 LEU 68 - HB3 MET 383 lone 9 95 - 10 - 2967/1.8=1, 2944/3.0=1...(4) HB2 LEU 68 - HB3 MET 83 lone 9 95 - 10 - 2967/1.8=1, 2944/2.9=1 QB GLU 85 - HB3 MET 83 lone 6 65 - 9 - ~1083=3, ~2982=2...(5) QB GLU 85 - HB3 MET 383 lone 6 65 - 9 - ~1083=2, ~2982=2...(4) QG GLU 53 - HB3 MET 83 lone 2 100 - 2 - QG GLU 53 - HB3 MET 383 lone 2 100 - 2 - QB GLN 71 - HB3 MET 83 lone 1 98 - 1 - QB GLN 71 - HB3 MET 383 lone 1 98 - 1 - HB3 GLN 64 - HB3 MET 83 lone 1 98 - 1 - HB3 GLN 64 - HB3 MET 383 lone 1 98 - 1 - HB2 LEU 118 - HB3 MET 383 lone 1 60 - 2 - HB2 LEU 118 - HB3 MET 83 lone 1 60 - 2 - QB GLU 67 - HB3 MET 83 lone 1 63 - 1 - QB GLU 67 - HB3 MET 383 lone 1 63 - 1 - QG GLU 90 - HB3 MET 83 lone 1 97 - 1 - QG GLU 90 - HB3 MET 383 lone 1 97 - 1 - HB2 GLU 60 - HB3 MET 383 lone 0 73 - 1 - HB2 GLU 60 - HB3 MET 83 lone 0 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 - 2.9=100 HG2 MET 83 + HB3 MET 383 OK 97 100 - 97 - 2943/1.8=20, 2945=19...(37) HD3 ARG 44 - HB3 MET 383 OK 22 96 - 24 - 1820/1.8=7, ~653=3...(9) HD3 ARG 44 - HB3 MET 83 OK 22 96 - 23 - 1820/1.8=7, ~653=3...(9) HB2 PRO 97 - HB3 MET 383 OK 11 93 - 11 - 3417/4.0=3, 314/1.8=1...(4) HB2 PRO 97 - HB3 MET 83 poor 10 93 - 10 - 3417/4.0=2, 314/1.8=1 HB2 CYS 69 - HB3 MET 383 lone 6 100 - 6 - HB2 CYS 69 - HB3 MET 83 lone 6 100 - 6 - HB3 PHE 50 - HB3 MET 383 lone 6 87 - 6 - 2025/4.6=1 HB3 PHE 50 - HB3 MET 83 lone 5 87 - 6 - 2025/4.6=1 Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 8 out of 10 assignments used, quality = 0.93: ?HB3 LEU 73 + HB3 MET 383 OK 38 100 - 38 - 1898/3.0=10, 2961/3.0=8...(9) ?HB3 LEU 73 + HB3 MET 83 OK 37 100 - 37 - 1898/2.9=10, 2961/2.9=8...(8) HG LEU 65 + HB3 MET 383 OK 32 98 - 33 - ~8297=13, 2961/3.0=4...(9) HG LEU 65 + HB3 MET 83 OK 32 98 - 32 - ~8297=13, 2961/2.9=4...(9) QD2 LEU 87 + HB3 MET 383 OK 28 93 - 30 - 2961/3.0=5, 2.1/2962=5...(10) QD2 LEU 87 + HB3 MET 83 OK 28 93 - 30 - 2961/2.9=5, 2.1/2962=5...(10) QD2 LEU 68 + HB3 MET 383 OK 14 87 - 16 - 2961/3.0=3, 1075/4.0=2...(7) QD2 LEU 68 + HB3 MET 83 OK 14 87 - 16 - 2961/2.9=3, 1075/4.0=2...(7) QG2 VAL 119 - HB3 MET 383 lone 3 100 - 3 - QG2 VAL 119 - HB3 MET 83 lone 2 100 - 2 - Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 8 out of 10 assignments used, quality = 0.90: ?HB3 LEU 73 + HG2 MET 383 OK 35 100 - 35 - 1898/1.8=10, 2960/3.0=7...(8) ?HB3 LEU 73 + HG2 MET 83 OK 34 100 - 34 - 1898/1.8=10, 2960/2.9=7...(7) QD2 LEU 87 + HG2 MET 383 OK 28 93 - 30 - 2.1/2948=4, 2960/3.0=3...(12) QD2 LEU 87 + HG2 MET 83 OK 28 93 - 30 - 2.1/2948=4, 2960/2.9=4...(12) HG LEU 65 + HG2 MET 383 OK 21 98 - 22 - 2960/3.0=4, 2.1/2370=3...(9) HG LEU 65 + HG2 MET 83 OK 21 98 - 22 - 2960/2.9=4, 2.1/2370=3...(9) QD2 LEU 68 + HG2 MET 83 OK 15 87 - 17 - ~1638=2, 2.1/2498=2...(9) QD2 LEU 68 + HG2 MET 383 OK 15 87 - 17 - ~1638=2, 2.1/2498=2...(8) QG2 VAL 119 - HG2 MET 383 lone 2 100 - 2 - QG2 VAL 119 - HG2 MET 83 lone 2 100 - 2 - Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 4 out of 12 assignments used, quality = 0.96: QD1 LEU 84 + HB3 MET 383 OK 71 100 - 71 - 8316/3.0=17, 3004/1.8=14...(21) QD1 LEU 84 + HB3 MET 83 OK 69 100 - 69 - 8316/3.0=17, 3004/1.8=13...(20) QD1 LEU 87 + HB3 MET 383 OK 33 100 - 33 - 3097/4.6=7, 2968/1.8=4...(11) QD1 LEU 87 + HB3 MET 83 OK 32 100 - 32 - 3097/4.6=7, 2968/1.8=4...(10) QD1 LEU 65 - HB3 MET 383 OK 27 97 - 28 - ~8297=9, 2.1/2960=4...(9) QD1 LEU 65 - HB3 MET 83 OK 27 97 - 28 - ~8297=9, 2.1/2960=4...(9) ?HB3 LEU 73 - HB3 MET 383 OK 16 95 - 17 - 1074/4.0=3, 2968/1.8=2...(7) ?HB3 LEU 73 - HB3 MET 83 OK 15 95 - 16 - 1074/4.0=3, 2968/1.8=2...(7) QD2 LEU 45 - HB3 MET 383 OK 11 95 - 11 - ~2655=2, 1080/4.6=1...(5) QD2 LEU 45 - HB3 MET 83 OK 10 95 - 11 - ~2655=2, 1080/4.6=1...(5) QD2 LEU 89 - HB3 MET 383 lone 5 100 - 5 - QD2 LEU 89 - HB3 MET 83 lone 5 100 - 5 - 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 82 99 - 83 - 2.1/2964=19, ~2970=13...(24) QD1 LEU 73 + HB3 MET 83 OK 82 99 - 82 - 2.1/2964=19, 1635/4.1=13...(22) QD2 LEU 62 - HB3 MET 383 OK 23 96 - 24 - 2969/1.8=4, 2972/3.0=3...(7) QD2 LEU 62 - HB3 MET 83 OK 22 96 - 23 - 2969/1.8=3, 2972/3.0=3...(7) HB3 ARG 44 - HB3 MET 383 OK 17 81 - 21 - 2969/1.8=3, 3.6/2959=2...(10) HB3 ARG 44 - HB3 MET 83 OK 16 81 - 20 - 2969/1.8=3, 3.6/2959=2...(10) ?HB3 LEU 73 - HB3 MET 383 lone 0 39 - 1 - ?HB3 LEU 73 - HB3 MET 83 lone 0 39 - 1 - Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 73 + HB3 MET 383 OK 86 99 - 87 - 2973/3.0=19, 2970/1.8=18...(25) QD2 LEU 73 + HB3 MET 83 OK 86 99 - 86 - 2973/3.0=19, 2970/1.8=18...(23) 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 88 100 - 88 - 2957=20, 2.9/2943=12...(31) QG ARG 124 - HB2 MET 383 lone 7 87 - 8 - 4.3/2988=1, 2952/3.0=1 HB3 LEU 87 - HB2 MET 383 poor 7 63 - 11 - 3.1/2968=2, ~2962=1...(4) QG ARG 124 - HB2 MET 83 lone 7 87 - 8 - 4.3/2988=1, 2952/2.9=1 HB3 LEU 87 - HB2 MET 83 poor 7 63 - 11 - 3.1/2968=2, ~2962=1...(4) QB GLN 91 - HB2 MET 383 lone 1 76 - 2 - QB GLN 91 - HB2 MET 83 lone 1 76 - 2 - QG ARG 46 - HB2 MET 383 lone 1 92 - 1 - QG ARG 46 - HB2 MET 83 lone 1 92 - 1 - ?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 - 2.9=100 HG3 MET 83 + HB2 MET 383 OK 86 100 - 86 - 1.8/2943=15, 2958/1.8=13...(35) QB GLU 85 - HB2 MET 83 poor 9 65 - 14 - 3.9/1093=4, 3.4/1083=3...(5) QB GLU 85 - HB2 MET 383 poor 9 65 - 14 - 3.9/1093=4, 3.4/1083=3...(5) HB2 LEU 68 - HB2 MET 383 lone 8 95 - 9 - 2958/1.8=1, 2944/3.0=1 HB2 LEU 68 - HB2 MET 83 lone 8 95 - 8 - 2958/1.8=1, 2944/2.9=1 QG GLU 53 - HB2 MET 83 lone 2 100 - 2 - QG GLU 53 - HB2 MET 383 lone 2 100 - 2 - HB3 GLN 64 - HB2 MET 83 lone 1 98 - 1 - HB3 GLN 64 - HB2 MET 383 lone 1 98 - 1 - QB GLN 71 - HB2 MET 83 lone 1 98 - 1 - QB GLN 71 - HB2 MET 383 lone 1 98 - 1 - HB2 LEU 118 - HB2 MET 383 lone 1 60 - 2 - HB2 LEU 118 - HB2 MET 83 lone 1 60 - 1 - QB GLU 67 - HB2 MET 83 lone 1 63 - 1 - QB GLU 67 - HB2 MET 383 lone 1 63 - 1 - QG GLU 90 - HB2 MET 83 lone 1 97 - 1 - QG GLU 90 - HB2 MET 383 lone 1 97 - 1 - HB2 GLU 60 - HB2 MET 383 lone 0 73 - 1 - HB2 GLU 60 - HB2 MET 83 lone 0 73 - 1 - Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 3 out of 12 assignments used, quality = 0.96: QD1 LEU 84 + HB2 MET 383 OK 76 100 - 76 - 8316/3.0=18, 3004=12...(24) QD1 LEU 84 + HB2 MET 83 OK 74 100 - 74 - 8316/3.0=17, 3025/4.6=13...(22) QD1 LEU 87 + HB2 MET 383 OK 36 100 - 36 - 3097/4.6=7, 2962/1.8=4...(12) QD1 LEU 87 - HB2 MET 83 OK 35 100 - 35 - 3097/4.6=7, 2962/1.8=4...(12) QD1 LEU 65 - HB2 MET 383 OK 29 97 - 30 - ~8297=10, 2962/1.8=3...(9) QD1 LEU 65 - HB2 MET 83 OK 29 97 - 30 - ~8297=10, 2962/1.8=3...(9) ?HB3 LEU 73 - HB2 MET 383 OK 17 95 - 18 - 1074/4.0=3, 2962/1.8=2...(7) ?HB3 LEU 73 - HB2 MET 83 OK 16 95 - 17 - 1074/4.0=3, 2962/1.8=2...(7) QD2 LEU 45 - HB2 MET 383 OK 12 95 - 13 - ~2655=2, 1080/4.6=2...(5) QD2 LEU 45 - HB2 MET 83 OK 12 95 - 12 - ~2655=2, 1080/4.6=2...(5) QD2 LEU 89 - HB2 MET 383 lone 6 100 - 6 - QD2 LEU 89 - HB2 MET 83 lone 6 100 - 6 - Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 2 out of 8 assignments used, quality = 0.98: QD1 LEU 73 + HB2 MET 383 OK 88 99 - 89 - 2.1/2970=20, ~2964=16...(28) QD1 LEU 73 + HB2 MET 83 OK 87 99 - 88 - 2.1/2970=20, ~2964=16...(25) QD2 LEU 62 - HB2 MET 383 OK 29 96 - 31 - 2963/1.8=4, 1081/4.6=4...(8) QD2 LEU 62 - HB2 MET 83 OK 28 96 - 29 - 2963/1.8=4, 1081/4.6=4...(8) HB3 ARG 44 - HB2 MET 383 OK 24 81 - 30 - 3.6/1820=7, 2963/1.8=3...(12) HB3 ARG 44 - HB2 MET 83 OK 23 81 - 29 - 3.6/1820=7, 2963/1.8=3...(12) ?HB3 LEU 73 - HB2 MET 383 lone 1 39 - 2 - ?HB3 LEU 73 - HB2 MET 83 lone 1 39 - 1 - 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 91 100 - 91 - 2964/1.8=21, 2973/3.0=21...(32) QD2 LEU 73 + HB2 MET 83 OK 91 100 - 91 - 2964/1.8=21, 2973/3.0=21...(30) Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 2 out of 20 assignments used, quality = 0.98: HG3 MET 83 + HA MET 83 OK 89 100 - 89 - 3.9=80, 3.3/1640=9...(16) HG3 MET 83 + HA MET 383 OK 84 100 - 84 - 691=12, 2.9/700=11...(28) QB GLU 85 - HA MET 383 OK 11 65 - 17 - 3.9/382=6, ~356=4...(6) QB GLU 85 - HA MET 83 OK 11 65 - 17 - 3.9/382=6, ~356=4...(6) HB2 LEU 68 - HA MET 383 lone 8 95 - 8 - 1069/2.9=2, ~1077=1, 2958/3.0=1 HB2 LEU 68 - HA MET 83 lone 8 95 - 8 - 1069/3.0=2, ~1077=1, 2958/3.0=1 QG GLU 53 - HA MET 383 lone 2 100 - 2 - QG GLU 53 - HA MET 83 lone 2 100 - 2 - QB GLN 71 - HA MET 383 lone 1 98 - 1 - QB GLN 71 - HA MET 83 lone 1 98 - 1 - HB2 LEU 118 - HA MET 383 lone 1 60 - 2 - HB2 LEU 118 - HA MET 83 lone 1 60 - 2 - HB3 GLN 64 - HA MET 383 lone 1 98 - 1 - HB3 GLN 64 - HA MET 83 lone 1 98 - 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 0 63 - 1 - QB GLU 67 - HA MET 83 lone 0 63 - 1 - HB2 GLU 60 - HA MET 383 lone 0 73 - 0 - HB2 GLU 60 - HA MET 83 lone 0 73 - 0 - Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.62 A): 2 out of 8 assignments used, quality = 0.97: QD1 LEU 73 + HA MET 383 OK 84 99 - 85 - 2.1/2973=22, 1924=19...(25) QD1 LEU 73 + HA MET 83 OK 83 99 - 84 - 2.1/2973=22, 1924=19...(24) QD2 LEU 62 - HA MET 383 OK 25 96 - 26 - 1081/3.6=4, 2963/3.0=3...(11) QD2 LEU 62 - HA MET 83 OK 24 96 - 25 - 1081/3.6=4, 1073/3.0=3...(11) HB3 ARG 44 - HA MET 383 OK 16 81 - 20 - 2969/3.0=2, 3.6/311=2...(8) HB3 ARG 44 - HA MET 83 OK 15 81 - 19 - 2969/3.0=2, 3.6/311=2...(8) ?HB3 LEU 73 - HA MET 383 lone 1 39 - 1 - ?HB3 LEU 73 - HA MET 83 lone 0 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 82 100 - 82 - 1784=18, 2964/3.0=12...(30) QD2 LEU 73 + HA MET 83 OK 81 100 - 81 - 1784=18, 2964/3.0=11...(29) 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 4 93 - 4 - 1074/2.9=2 ?HB3 LEU 73 - HA MET 83 lone 4 93 - 4 - 1074/3.0=2 QD2 LEU 45 - HA MET 383 lone 3 65 - 5 - 2.1/2655=2 QD2 LEU 45 - HA MET 83 lone 3 65 - 5 - 2.1/2655=2 Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 6 out of 20 assignments used, quality = 0.73: QD2 LEU 86 + HA MET 83 OK 26 98 - 27 - 2.1/3062=11, 4.3/382=7...(8) QD2 LEU 86 + HA MET 383 OK 26 98 - 27 - 2.1/3062=11, 4.3/382=7...(8) QG1 VAL 77 + HA MET 383 OK 17 100 - 17 - ~1069=5, 8206/3.6=3...(5) QG1 VAL 77 + HA MET 83 OK 16 100 - 16 - ~1069=5, 8206/3.6=3...(5) QG2 VAL 77 + HA MET 383 OK 16 95 - 17 - ~1069=5, 1738/3.6=2...(5) QG2 VAL 77 + HA MET 83 OK 15 95 - 16 - ~1069=5, 1738/3.6=2...(5) QG1 VAL 88 - HA MET 383 lone 6 99 - 6 - 8206/3.6=2 QG1 VAL 88 - HA MET 83 lone 6 99 - 6 - 8206/3.6=2 QD1 ILE 100 - HA MET 383 lone 3 85 - 4 - QD1 ILE 100 - HA MET 83 lone 3 85 - 4 - QD2 LEU 118 - HA MET 383 lone 3 90 - 4 - QD2 LEU 118 - HA MET 83 lone 3 90 - 3 - QG2 ILE 100 - HA MET 383 lone 2 100 - 2 - QG2 ILE 100 - HA MET 83 lone 2 100 - 2 - HB3 LEU 96 - HA MET 383 lone 1 81 - 2 - HB3 LEU 96 - HA MET 83 lone 1 81 - 2 - QQG VAL 104 - HA MET 383 lone 1 65 - 2 - QQG VAL 104 - HA MET 83 lone 1 65 - 2 - ?HB3 LEU 73 - HA MET 383 lone 1 100 - 1 - ?HB3 LEU 73 - HA MET 83 lone 1 100 - 1 - 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 75 100 - 75 - 1640=19, 1648/2.9=10...(27) QE MET 83 + HA MET 83 OK 60 100 - 60 - 5.4=27, 3.3/2971=9...(17) QB LEU 84 + HA MET 383 OK 46 81 - 57 - 2.3/8316=15, 3014/2.9=6...(20) QB LEU 84 + HA MET 83 OK 46 81 - 57 - 2.3/8316=14, 3013/3.6=10...(19) HB2 LEU 86 - HA MET 383 OK 22 96 - 23 - 3.1/3062=7, 4.0/382=6...(6) HB2 LEU 86 - HA MET 83 OK 22 96 - 23 - 3.1/3062=7, 4.0/382=6...(6) HG2 ARG 78 - HA MET 383 OK 16 99 - 16 - 3.0/2812=2, ~1077=2...(8) HG2 ARG 78 - HA MET 83 OK 16 99 - 16 - 3.0/2812=2, ~1067=2...(8) HG LEU 86 - HA MET 83 OK 12 60 - 21 - 2.1/3062=9, 2.1/2975=5 HG LEU 86 - HA MET 383 OK 12 60 - 21 - 2.1/3062=8, 2.1/2975=4 HB2 LEU 45 - HA MET 383 poor 9 81 - 11 - 3.1/2974=5, 3.0/2655=1 HB2 LEU 45 - HA MET 83 poor 9 81 - 11 - 3.1/2974=5, 3.0/2655=1 HG3 PRO 109 - HA MET 383 poor 7 63 - 11 - 3683=2, 2.3/3678=1...(5) HG3 PRO 109 - HA MET 83 poor 7 63 - 11 - 3683=1, 2.3/3678=1...(5) HB2 LEU 62 - HA MET 383 lone 6 73 - 9 - 3.1/2972=2 HB2 LEU 62 - HA MET 83 lone 6 73 - 8 - 3.1/2972=2 HB2 ARG 108 - HA MET 383 lone 5 95 - 5 - HB2 ARG 108 - HA MET 83 lone 5 95 - 5 - HB3 ARG 124 - HA MET 383 lone 4 78 - 5 - 4.3/2979=1 HB3 ARG 124 - HA MET 83 lone 4 78 - 5 - 4.3/2979=1 HB3 ARG 74 - HA MET 383 lone 2 81 - 3 - HB3 ARG 74 - HA MET 83 lone 2 81 - 2 - HB3 GLU 41 - HA MET 383 lone 2 85 - 2 - HB3 GLU 41 - HA MET 83 lone 2 85 - 2 - QB ARG 48 - HA MET 383 lone 2 99 - 2 - QB ARG 48 - HA MET 83 lone 2 99 - 1 - 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 0 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 80 100 - 80 - 4.1=70, 1640/3.0=10...(9) QE MET 83 + HB2 MET 383 OK 78 100 - 78 - 8124=17, 1640/3.0=12...(23) QB LEU 84 + HB2 MET 383 OK 49 81 - 61 - 2.3/3004=9, 3.2/1078=7...(21) QB LEU 84 + HB2 MET 83 OK 47 81 - 58 - 2.3/3004=8, 3013/4.6=8...(19) HG2 ARG 78 - HB2 MET 383 OK 22 99 - 23 - ~2780=3, ~2946=3...(11) HG2 ARG 78 - HB2 MET 83 OK 22 99 - 22 - ~2780=3, ~2946=3...(11) HB2 LEU 86 - HB2 MET 83 OK 21 96 - 22 - 4.0/1093=5, ~3056=3...(7) HB2 LEU 86 - HB2 MET 383 OK 20 96 - 21 - 4.0/1093=5, ~3056=3...(7) HG LEU 86 - HB2 MET 83 OK 12 60 - 21 - ~3062=5, ~3056=5...(5) HG LEU 86 - HB2 MET 383 OK 12 60 - 21 - ~3062=4, ~3056=4...(5) HG3 PRO 109 - HB2 MET 383 poor 8 63 - 13 - 2.3/312=3, ~696=2...(5) HG3 PRO 109 - HB2 MET 83 poor 8 63 - 12 - 2.3/312=3, ~696=2...(5) HB2 LEU 62 - HB2 MET 383 lone 7 73 - 10 - 3.1/2969=2, ~2963=1, 3.0/2991=1 HB2 LEU 45 - HB2 MET 383 lone 7 81 - 9 - ~2974=2 HB2 LEU 62 - HB2 MET 83 lone 7 73 - 9 - 3.1/2969=2, ~2963=1, 3.0/2991=1 HB2 LEU 45 - HB2 MET 83 lone 7 81 - 8 - ~2974=2 HB2 ARG 108 - HB2 MET 383 lone 7 95 - 7 - 4.8/312=2, ~2953=1, ~2946=1 HB2 ARG 108 - HB2 MET 83 lone 6 95 - 7 - 4.8/312=2, ~2946=1, ~2953=1 HB3 ARG 124 - HB2 MET 383 lone 6 78 - 7 - 4.3/2988=2, 2.5/2965=1 HB3 ARG 124 - HB2 MET 83 lone 6 78 - 7 - 4.3/2988=1, 2.5/2965=1 QB ARG 48 - HB2 MET 383 lone 2 99 - 2 - HB3 GLU 53 - HB2 MET 383 lone 2 93 - 2 - QB ARG 48 - HB2 MET 83 lone 2 99 - 2 - HB3 GLU 53 - HB2 MET 83 lone 2 93 - 2 - HB3 ARG 74 - HB2 MET 383 lone 2 81 - 2 - HB3 ARG 74 - HB2 MET 83 lone 2 81 - 2 - HB3 GLU 41 - HB2 MET 383 lone 1 85 - 2 - HB3 GLU 41 - HB2 MET 83 lone 1 85 - 2 - HG3 ARG 123 - HB2 MET 383 lone 0 73 - 1 - HG3 ARG 123 - HB2 MET 83 lone 0 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 72 100 - 72 - 353/2.9=15, 4.5/8316=11...(24) H ARG 78 - HA MET 383 OK 27 85 - 33 - 1022/3.7=6, 348/2.9=4...(12) H ARG 78 - HA MET 83 OK 27 85 - 32 - 1022/3.9=6, 348/3.0=4...(12) H ARG 108 - HA MET 383 lone 5 60 - 8 - 501=1 H ARG 108 - HA MET 83 lone 5 60 - 8 - 501=1 H CYS 49 - HA MET 383 lone 4 87 - 5 - H CYS 49 - HA MET 83 lone 4 87 - 5 - H GLY 106 - HA MET 383 lone 3 81 - 3 - H GLY 106 - HA MET 83 lone 3 81 - 3 - 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 - 3.0=100 H MET 83 + HA MET 383 OK 69 87 - 80 - 351=15, 353/3.6=12...(22) H GLU 125 - HA MET 383 OK 15 97 - 16 - 2986/3.0=3, 353/3.6=2...(6) H GLU 125 - HA MET 83 OK 15 97 - 15 - 2986/3.0=3, 353/3.6=2...(6) Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 4.63 A): 3 out of 10 assignments used, quality = 0.96: H LEU 84 + HG3 MET 383 OK 80 100 - 80 - 3.6/2971=14, 353/4.9=11...(23) H LEU 84 + HG3 MET 83 OK 72 100 - 72 - 3.6/2971=15, 2987/2.9=13...(22) H ARG 78 + HG3 MET 383 OK 35 85 - 42 - 1022/1.8=11, 4.1/2953=7...(11) H ARG 78 - HG3 MET 83 OK 34 85 - 40 - 1022/1.8=11, 4.1/2953=7...(11) H ARG 108 - HG3 MET 383 poor 8 60 - 14 - 4.8/691=3, 4.2/2953=2...(5) H ARG 108 - HG3 MET 83 poor 8 60 - 13 - 4.8/691=2, 4.2/2953=2...(4) H CYS 49 - HG3 MET 383 lone 5 87 - 6 - H CYS 49 - HG3 MET 83 lone 5 87 - 5 - H GLY 106 - HG3 MET 383 lone 3 81 - 3 - H GLY 106 - HG3 MET 83 lone 2 81 - 3 - Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.97: H MET 83 + HG3 MET 383 OK 84 97 - 87 - 1068/1.8=20, 3.0/2971=14...(21) H MET 83 + HG3 MET 83 OK 84 97 - 86 - 5.0=68, 2984/1.8=16...(13) H GLU 125 - HG3 MET 383 OK 20 100 - 19 - 1648/3.4=4, 2984/1.8=4...(6) H GLU 125 - HG3 MET 83 OK 19 100 - 19 - 1648/3.3=4, 2984/1.8=4...(6) Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.38 A): 4 out of 10 assignments used, quality = 0.92: H GLU 85 + HG2 MET 383 OK 52 99 - 52 - 356/4.9=13, 3.9/3005=11...(12) H GLU 85 + HG2 MET 83 OK 51 99 - 51 - 356/5.0=12, 3.9/3005=11...(12) H GLN 82 + HG2 MET 383 OK 45 92 - 49 - 4.6/1068=16, 1061/3.0=13...(8) H GLN 82 + HG2 MET 83 OK 40 92 - 43 - 338/5.0=17, 1061/2.9=13...(8) HE21 GLN 71 - HG2 MET 383 lone 5 100 - 5 - HE21 GLN 71 - HG2 MET 83 lone 5 100 - 5 - H ALA 43 - HG2 MET 383 lone 4 99 - 4 - 1646/3.4=1 H ALA 42 - HG2 MET 383 lone 4 97 - 4 - 1646/3.4=1 H ALA 43 - HG2 MET 83 lone 4 99 - 4 - H ALA 42 - HG2 MET 83 lone 4 97 - 4 - 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 = 0.99: H LEU 84 + HG2 MET 383 OK 82 97 - 84 - 4.6/1068=13, 4.6/2943=13...(26) H LEU 84 + HG2 MET 83 OK 71 97 - 73 - 2985/2.9=14, 2987/2.9=13...(25) H ARG 78 + HG2 MET 383 OK 51 97 - 53 - 1022=17, 4.1/2946=8...(13) H ARG 78 + HG2 MET 83 OK 50 97 - 52 - 1022=17, 4.1/2946=8...(13) H ARG 108 - HG2 MET 383 OK 12 81 - 14 - 4.8/692=3, 4.2/2946=3...(6) H ARG 108 - HG2 MET 83 OK 12 81 - 14 - 4.8/692=3, 4.2/2946=2...(6) H CYS 49 - HG2 MET 383 lone 7 97 - 7 - H CYS 49 - HG2 MET 83 lone 7 97 - 6 - H GLY 106 - HG2 MET 383 lone 2 60 - 4 - H GLY 106 - HG2 MET 83 lone 2 60 - 4 - Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.97: H MET 83 + HG2 MET 383 OK 86 100 - 87 - 1068=21, 2981/1.8=14...(23) H MET 83 + HG2 MET 83 OK 78 100 - 78 - 5.0=56, 2981/1.8=14...(16) H GLU 125 - HG2 MET 383 OK 18 99 - 18 - 2981/1.8=3, 1648/3.4=3...(6) H GLU 125 - HG2 MET 83 OK 17 99 - 17 - 2981/1.8=3, 1648/3.3=3...(6) Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 2 out of 10 assignments used, quality = 0.97: H LEU 84 + HB3 MET 83 OK 88 97 - 91 - 4.6=77, 2987/1.8=13...(20) H LEU 84 + HB3 MET 383 OK 70 97 - 72 - 3.6/700=13, 353/4.0=12...(21) H ARG 78 - HB3 MET 383 OK 27 97 - 28 - 1022/3.0=9, 1647/4.2=5...(7) H ARG 78 - HB3 MET 83 OK 27 97 - 28 - 1022/2.9=9, 1647/4.1=4...(7) H ARG 108 - HB3 MET 383 lone 7 81 - 8 - 4.8/696=2, 501/3.0=1...(4) H ARG 108 - HB3 MET 83 lone 6 81 - 8 - 4.8/696=2, 501/3.0=1...(4) H CYS 49 - HB3 MET 383 lone 5 97 - 5 - H CYS 49 - HB3 MET 83 lone 4 97 - 4 - H GLY 106 - HB3 MET 383 lone 2 60 - 3 - H GLY 106 - HB3 MET 83 lone 2 60 - 3 - 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 83 97 - 85 - 1068/3.0=16, 3.0/700=15...(20) H GLU 125 - HB3 MET 383 OK 23 100 - 23 - 1335=4, 2988/1.8=3...(8) H GLU 125 - HB3 MET 83 OK 23 100 - 23 - 1335=4, 2988/1.8=3...(8) Peak 2987 from c13no.peaks (8.05, 2.22, 33.87 ppm; 4.24 A): 2 out of 10 assignments used, quality = 0.98: H LEU 84 + HB2 MET 83 OK 92 100 - 92 - 4.6=79, 2985/1.8=14...(21) H LEU 84 + HB2 MET 383 OK 78 100 - 78 - 353/4.0=12, 1078=12...(24) H ARG 78 - HB2 MET 383 OK 28 85 - 33 - 1022/3.0=8, 1647/4.2=5...(10) H ARG 78 - HB2 MET 83 OK 27 85 - 32 - 1022/2.9=8, 1647/4.1=5...(10) H ARG 108 - HB2 MET 383 lone 6 60 - 9 - 4.8/312=2, 2985/1.8=1...(4) H ARG 108 - HB2 MET 83 lone 5 60 - 9 - 4.8/312=2, 2985/1.8=1...(4) H CYS 49 - HB2 MET 383 lone 5 87 - 6 - H CYS 49 - HB2 MET 83 lone 5 87 - 5 - H GLY 106 - HB2 MET 383 lone 3 81 - 3 - H GLY 106 - HB2 MET 83 lone 3 81 - 3 - 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 85 100 - 85 - 1068/3.0=16, 2986/1.8=13...(20) H GLU 125 - HB2 MET 383 OK 20 99 - 20 - 2986/1.8=4, 2984/3.0=3...(6) H GLU 125 - HB2 MET 83 OK 19 99 - 19 - 2986/1.8=4, 2984/2.9=3...(6) Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.54 A): 5 out of 20 assignments used, quality = 0.86: HA LEU 84 + HB3 MET 383 OK 44 71 - 62 - 3.0/2985=10, ~2987=7...(18) HA LEU 84 + HB3 MET 83 OK 42 71 - 59 - 3.0/2985=13, ~2987=9...(16) HA LYS 80 + HB3 MET 383 OK 33 100 - 33 - 2903/4.0=11, 2904/4.6=8...(5) HA LYS 80 + HB3 MET 83 OK 28 100 - 28 - 2903/4.0=9, 8127/4.1=7...(4) HA LEU 62 + HB3 MET 383 OK 10 99 - 10 - 4.0/2963=2, 2991/1.8=2...(4) HA LEU 62 - HB3 MET 83 lone 10 99 - 10 - 4.0/2963=2, 2991/1.8=2...(4) HA GLU 113 - HB3 MET 383 lone 6 97 - 6 - 2991/1.8=1 HA GLU 113 - HB3 MET 83 lone 6 97 - 6 - 2991/1.8=1 HA LEU 45 - HB3 MET 383 lone 4 71 - 6 - 387/4.6=1 HA LEU 45 - HB3 MET 83 lone 4 71 - 6 - 387/4.6=1 HA ARG 66 - HB3 MET 383 lone 3 96 - 4 - HA ARG 66 - HB3 MET 83 lone 3 96 - 3 - HD3 PRO 112 - HB3 MET 383 lone 3 87 - 3 - HD3 PRO 112 - HB3 MET 83 lone 3 87 - 3 - HA VAL 104 - HB3 MET 383 lone 2 98 - 2 - HA VAL 104 - HB3 MET 83 lone 2 98 - 2 - HD3 PRO 58 - HB3 MET 383 lone 2 65 - 3 - HD3 PRO 58 - HB3 MET 83 lone 2 65 - 3 - HA3 GLY 94 - HB3 MET 383 lone 2 100 - 2 - HA3 GLY 94 - HB3 MET 83 lone 2 100 - 2 - Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 6 out of 20 assignments used, quality = 0.89: HA LEU 84 + HB2 MET 383 OK 44 71 - 62 - 3.0/2987=11, 4.0/3004=8...(18) HA LEU 84 + HB2 MET 83 OK 42 71 - 59 - 3.0/2987=13, ~2985=9...(16) HA LYS 80 + HB2 MET 383 OK 37 100 - 37 - 2903/4.0=11, 2904/4.6=8...(8) HA LYS 80 + HB2 MET 83 OK 33 100 - 33 - 2903/4.0=9, 8127/4.1=7...(7) HA LEU 62 + HB2 MET 383 OK 11 99 - 12 - 4.0/2969=2, 2990/1.8=2...(4) HA LEU 62 + HB2 MET 83 OK 11 99 - 11 - 4.0/2969=2, 2990/1.8=2...(4) HA GLU 113 - HB2 MET 383 lone 8 97 - 8 - 2990/1.8=1, 491=1 HA GLU 113 - HB2 MET 83 lone 8 97 - 8 - 2990/1.8=1, 491=1 HA LEU 45 - HB2 MET 383 lone 5 71 - 7 - 387/4.6=1 HA LEU 45 - HB2 MET 83 lone 5 71 - 7 - 387/4.6=1 HA ARG 66 - HB2 MET 383 lone 4 96 - 5 - HA ARG 66 - HB2 MET 83 lone 4 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 3 98 - 3 - HA VAL 104 - HB2 MET 83 lone 3 98 - 3 - HD3 PRO 58 - HB2 MET 383 lone 2 65 - 4 - HD3 PRO 58 - HB2 MET 83 lone 2 65 - 3 - HA3 GLY 94 - HB2 MET 383 lone 2 100 - 2 - HA3 GLY 94 - HB2 MET 83 lone 2 100 - 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 37 100 - 38 - 2995=4, 4.5/3022=4...(15) QD1 LEU 87 - HG LEU 384 OK 33 100 - 33 - 3117/2.5=4, 3121=4...(16) QD1 LEU 87 - HG LEU 84 OK 32 100 - 32 - 3117/2.5=4, 3123/3.7=4...(15) QD2 LEU 45 - HG LEU 384 poor 10 93 - 11 - ~8247=3, 322/2.5=1 QD2 LEU 45 - HG LEU 84 poor 9 93 - 10 - ~8247=3, 322/2.5=1, 318/3.7=1 QD2 LEU 89 - HG LEU 384 lone 9 99 - 9 - ~8247=2, 322/2.5=1 QD2 LEU 89 - HG LEU 84 lone 9 99 - 9 - ~8247=2, 322/2.5=1 QD1 LEU 65 - HG LEU 384 lone 8 97 - 8 - QD1 LEU 65 - HG LEU 84 lone 8 97 - 8 - ?HB3 LEU 73 - HG LEU 384 lone 4 95 - 4 - ?HB3 LEU 73 - HG LEU 84 lone 4 95 - 4 - Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 4 out of 8 assignments used, quality = 0.91: QD1 LEU 73 + HG LEU 384 OK 62 100 - 63 - 8312/2.1=18, ~3067=12...(16) QD1 LEU 73 + HG LEU 84 OK 62 100 - 62 - 8312/2.1=18, ~3067=12...(15) QD2 LEU 62 + HG LEU 384 OK 23 99 - 24 - 2997/2.1=6, 2939/2.5=4...(8) QD2 LEU 62 + HG LEU 84 OK 22 99 - 23 - 2997/2.1=6, 2939/2.5=4...(8) HB3 ARG 44 - HG LEU 384 lone 6 89 - 7 - 2997/2.1=2, 2939/2.5=1 HB3 ARG 44 - HG LEU 84 lone 6 89 - 6 - 2997/2.1=2, 2939/2.5=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 36 100 - 37 - 2.5/816=4, 3.2/3025=4...(15) QE MET 83 - QD1 LEU 384 OK 26 93 - 28 - 1636=10, 3.3/3002=3...(10) QE MET 83 - QD1 LEU 84 OK 26 93 - 28 - 1636=9, 3.3/3002=3...(10) HG2 ARG 70 - QD1 LEU 384 OK 21 92 - 22 - 3.8/2996=4, 2574=3...(8) HG2 ARG 70 - QD1 LEU 84 OK 20 92 - 22 - 3.8/2996=4, 2574=3...(8) HB2 LEU 86 - QD1 LEU 84 OK 18 100 - 19 - 3.1/3049=3, ~2999=2...(6) HB2 LEU 86 - QD1 LEU 384 OK 18 100 - 18 - 3.1/3049=3, ~2999=2...(6) HB2 LEU 45 - QD1 LEU 384 lone 10 100 - 10 - ~8247=1, 3.0/816=1...(4) HB2 LEU 45 - QD1 LEU 84 lone 10 100 - 10 - 4.6/8320=1, ~8247=1...(4) HB2 LEU 62 - QD1 LEU 384 lone 9 99 - 9 - 3.1/2997=2 HB2 LEU 62 - QD1 LEU 84 lone 9 99 - 9 - 3.1/2997=2 HG3 PRO 109 - QD1 LEU 384 lone 5 97 - 5 - 2.3/8316=2, 2.3/2996=1 HG3 PRO 109 - QD1 LEU 84 lone 5 97 - 5 - 2.3/8316=2, 2.3/2996=1 HB2 ARG 108 - QD1 LEU 384 lone 5 100 - 5 - 3.0/8317=2 HB2 ARG 108 - QD1 LEU 84 lone 5 100 - 5 - 3.0/8317=2 HG LEU 89 - QD1 LEU 384 lone 4 63 - 7 - ~8247=1 HG LEU 89 - QD1 LEU 84 lone 4 63 - 7 - ~8247=1 QD LYS 80 - QD1 LEU 384 lone 4 87 - 4 - QD LYS 80 - QD1 LEU 84 lone 4 87 - 4 - HG2 ARG 78 - QD1 LEU 84 lone 2 98 - 2 - HG2 ARG 78 - QD1 LEU 384 lone 2 98 - 2 - QB ARG 48 - QD1 LEU 84 lone 1 76 - 2 - QB ARG 48 - QD1 LEU 384 lone 1 76 - 2 - HG3 ARG 123 - QD1 LEU 384 lone 1 99 - 1 - HG3 ARG 123 - QD1 LEU 84 lone 1 99 - 1 - HG3 ARG 103 - QD1 LEU 84 lone 1 90 - 1 - HG3 ARG 103 - QD1 LEU 384 lone 1 90 - 1 - ?HB3 LEU 73 - QD1 LEU 84 lone 0 28 - 0 - ?HB3 LEU 73 - QD1 LEU 384 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 87 - QD1 LEU 384 OK 23 95 - 24 - 3126=3, 321/2.3=3...(13) HG LEU 84 - QD1 LEU 384 OK 23 100 - 23 - 2992=4, 321/2.3=3...(9) HG LEU 87 - QD1 LEU 84 OK 23 95 - 24 - 3126=3, 2.1/3109=2...(12) HG3 PRO 112 - QD1 LEU 384 OK 19 100 - 19 - 1.8/8314=8, 3776=3...(6) HG3 PRO 112 - QD1 LEU 84 OK 19 100 - 19 - 1.8/8314=8, 3776=3...(6) HG LEU 86 - QD1 LEU 84 OK 14 90 - 15 - 2.1/3049=4, 321/2.3=2...(5) HG LEU 86 - QD1 LEU 384 OK 14 90 - 15 - 2.1/3049=4, 321/2.3=2...(5) HB3 ARG 74 - QD1 LEU 384 lone 4 73 - 6 - 4.8/2680=1, 4.8/3006=1 HB3 ARG 74 - QD1 LEU 84 lone 4 73 - 6 - 4.8/2680=1, 4.8/3006=1 HG2 GLN 91 - QD1 LEU 384 lone 3 90 - 4 - HB ILE 100 - QD1 LEU 384 lone 3 99 - 3 - HB ILE 100 - QD1 LEU 84 lone 3 99 - 3 - HG2 GLN 91 - QD1 LEU 84 lone 3 90 - 4 - HG2 ARG 123 - QD1 LEU 384 lone 1 100 - 1 - HG2 ARG 123 - QD1 LEU 84 lone 1 100 - 1 - HB3 GLU 41 - QD1 LEU 384 lone 1 68 - 2 - HB3 GLU 41 - QD1 LEU 84 lone 1 68 - 2 - HG2 ARG 103 - QD1 LEU 384 lone 1 97 - 1 - HG2 ARG 103 - QD1 LEU 84 lone 1 97 - 1 - HB3 ARG 124 - QD1 LEU 384 lone 1 76 - 1 - HB3 ARG 124 - QD1 LEU 84 lone 1 76 - 1 - HB2 LEU 122 - QD1 LEU 384 lone 1 68 - 1 - HB2 LEU 122 - QD1 LEU 84 lone 1 68 - 1 - Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 2 out of 4 assignments used, quality = 0.59: HA ARG 70 + QD1 LEU 384 OK 36 98 - 37 - 3.6/8322=8, 3.0/8321=7...(9) HA ARG 70 + QD1 LEU 84 OK 36 98 - 37 - 3.6/8322=8, 3.0/8321=6...(9) HD3 PRO 109 - QD1 LEU 384 poor 7 68 - 10 - 3.8/8317=4 HD3 PRO 109 - QD1 LEU 84 poor 7 68 - 10 - 3.8/8317=4 Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 4 out of 8 assignments used, quality = 0.78: QD1 LEU 73 + QD1 LEU 384 OK 44 100 - 44 - 2.1/3067=10, 1918=7...(9) QD1 LEU 73 + QD1 LEU 84 OK 44 100 - 44 - 2.1/3067=10, 1918=7...(9) QD2 LEU 62 + QD1 LEU 384 OK 17 99 - 17 - 2993/2.1=2, 2939/2.3=2 QD2 LEU 62 + QD1 LEU 84 OK 17 99 - 17 - 2993/2.1=2, 2939/2.3=2 HB3 ARG 44 - QD1 LEU 384 lone 7 89 - 7 - HB3 ARG 44 - QD1 LEU 84 lone 7 89 - 7 - ?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): 8 out of 24 assignments used, quality = 0.92: QD2 LEU 86 + QB LEU 384 OK 43 100 - 44 - 3.1/2999=9, 3049/2.3=7...(12) QD2 LEU 86 + QB LEU 84 OK 43 100 - 44 - 3.1/2999=9, 3049/2.3=7...(12) QG2 VAL 77 + QB LEU 84 OK 22 99 - 22 - 2.1/3000=4, 1730=3...(11) QG2 VAL 77 + QB LEU 384 OK 22 99 - 22 - 2.1/3000=4, 1730=3...(11) QG1 VAL 77 + QB LEU 84 OK 20 98 - 21 - 2.1/3000=4, 2.1/1730=3...(10) QG1 VAL 77 + QB LEU 384 OK 20 98 - 20 - 2.1/3000=4, 2.1/1730=3...(10) QG1 VAL 88 + QB LEU 84 OK 20 95 - 21 - 4.0/3015=7, 2.1/3001=3...(5) QG1 VAL 88 + QB LEU 384 OK 20 95 - 21 - 4.0/3015=7, 2.1/3001=3...(5) QG2 ILE 100 - QB LEU 384 lone 8 99 - 8 - ~2724=1 QG2 ILE 100 - QB LEU 84 lone 8 99 - 8 - ~2724=1 QD1 ILE 100 - QB LEU 84 lone 7 93 - 8 - 2724/2.3=3 QD1 ILE 100 - QB LEU 384 lone 7 93 - 8 - 2724/2.3=3 QD2 LEU 118 - QB LEU 84 lone 3 81 - 4 - QQG VAL 104 - QB LEU 84 lone 3 78 - 4 - QQG VAL 104 - QB LEU 384 lone 3 78 - 4 - QD2 LEU 118 - QB LEU 384 lone 3 81 - 3 - ?HB3 LEU 73 - QB LEU 84 lone 2 100 - 2 - HB3 LEU 96 - QB LEU 84 lone 2 68 - 3 - ?HB3 LEU 73 - QB LEU 384 lone 2 100 - 2 - HB3 LEU 96 - QB LEU 384 lone 2 68 - 2 - QD2 LEU 122 - QB LEU 384 lone 1 68 - 2 - QD2 LEU 122 - QB LEU 84 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 = 0.71: HB3 LEU 86 + QB LEU 384 OK 37 96 - 39 - 4.3/3011=7, 2.9/3008=6...(14) HB3 LEU 86 + QB LEU 84 OK 37 96 - 39 - 4.3/3011=7, 2.9/3008=6...(14) HB3 LEU 89 + QB LEU 84 OK 15 89 - 17 - 3.1/8247=4, 3170=2...(6) HB3 LEU 89 + QB LEU 384 OK 15 89 - 17 - 3.1/8247=4, 3170=2...(5) HB3 LEU 65 - QB LEU 84 lone 10 100 - 10 - 179/2.3=2 HB3 LEU 65 - QB LEU 384 lone 10 100 - 10 - 179/2.3=2 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 84 lone 1 83 - 1 - ?HB3 LEU 73 - QB LEU 384 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 = 0.90: HB2 MET 83 + QB LEU 384 OK 53 76 - 70 - 3004/2.3=12, 4.0/3014=9...(22) HB2 MET 83 + QB LEU 84 OK 52 76 - 68 - 4.6/3013=13, 3004/2.3=12...(20) HB VAL 77 + QB LEU 84 OK 27 99 - 27 - 2.1/2998=3, 3004/2.3=3...(13) HB VAL 77 + QB LEU 384 OK 26 99 - 27 - 2.1/2998=3, 3004/2.3=3...(13) HG3 GLU 81 + QB LEU 384 OK 12 76 - 16 - 3028/2.3=5, ~3029=3...(5) HG3 GLU 81 + QB LEU 84 OK 11 76 - 15 - 3028/2.3=5, ~3029=3...(5) HG3 PRO 58 - QB LEU 84 lone 7 100 - 7 - 1083/3.9=3, 3004/2.3=1 HG3 PRO 58 - QB LEU 384 lone 7 100 - 7 - 1083/4.0=3 HG3 GLU 41 - QB LEU 384 lone 5 100 - 5 - HG3 GLU 41 - QB LEU 84 lone 5 100 - 5 - 3004/2.3=1 HG2 PRO 98 - QB LEU 84 lone 3 97 - 3 - 1083/3.9=1 HG2 PRO 98 - QB LEU 384 lone 3 97 - 2 - HG3 GLU 113 - QB LEU 384 lone 3 65 - 4 - HG3 GLU 113 - QB LEU 84 lone 3 65 - 4 - Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 5 out of 12 assignments used, quality = 0.88: HB2 LEU 87 + QB LEU 384 OK 55 81 - 69 - 3.9/3011=12, 4.2/3015=9...(29) HB2 LEU 87 + QB LEU 84 OK 55 81 - 68 - 3.9/3011=12, 4.2/3015=9...(29) HB VAL 88 + QB LEU 384 OK 17 71 - 24 - 3.9/3015=9, 1084/4.0=5...(5) HB VAL 88 + QB LEU 84 OK 17 71 - 24 - 3.9/3015=9, 1084/3.9=5...(5) HG3 GLU 60 + QB LEU 84 OK 10 99 - 10 - 3003/2.3=7, 1084/3.9=2 HG3 GLU 60 - QB LEU 384 lone 9 99 - 9 - 3003/2.3=5, 1084/4.0=1 HG2 GLU 67 - QB LEU 84 poor 8 68 - 11 - 3003/2.3=7, 2473/3.9=1 HG2 GLU 67 - QB LEU 384 lone 7 68 - 10 - 3003/2.3=6, 2473/4.0=1 QG GLU 99 - QB LEU 84 lone 3 97 - 3 - 3003/2.3=2 QG GLU 99 - QB LEU 384 lone 3 97 - 3 - 3003/2.3=1 HG2 GLN 101 - QB LEU 384 lone 2 68 - 3 - 3003/2.3=2 HG2 GLN 101 - QB LEU 84 lone 2 68 - 3 - 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 = 0.92: HG2 MET 83 + QD1 LEU 384 OK 57 100 - 57 - 3.9/8316=11, 2.9/3004=10...(15) HG2 MET 83 + QD1 LEU 84 OK 57 100 - 57 - 3.9/8316=11, 2.9/3004=9...(16) HB2 CYS 69 + QD1 LEU 384 OK 27 97 - 28 - 2563=6, 4.6/8321=6...(7) HB2 CYS 69 + QD1 LEU 84 OK 27 97 - 28 - 2563=6, 4.6/8321=6...(7) HD3 ARG 44 + QD1 LEU 384 OK 11 87 - 13 - 1.8/8315=3, 2.9/3027=3...(4) HD3 ARG 44 + QD1 LEU 84 OK 11 87 - 13 - 1.8/8315=3, 2.9/3027=3...(4) HB2 PRO 97 - QD1 LEU 384 lone 4 99 - 4 - HB2 PRO 97 - QD1 LEU 84 lone 4 99 - 4 - 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 84 lone 5 89 - 6 - 3001/2.3=1, 2473/4.9=1 HG3 GLU 60 - QD1 LEU 84 lone 5 100 - 5 - 3001/2.3=2, 5.1/8323=1 HG2 GLU 67 - QD1 LEU 384 lone 4 89 - 5 - 3001/2.3=1 HG3 GLU 60 - QD1 LEU 384 lone 4 100 - 4 - 3001/2.3=1 HG2 GLU 76 - QD1 LEU 384 lone 2 57 - 4 - 5.0/1008=3 HG2 GLU 76 - QD1 LEU 84 lone 2 57 - 4 - 5.0/1008=3 HG2 GLN 101 - QD1 LEU 384 lone 1 89 - 1 - HG2 GLN 101 - QD1 LEU 84 lone 1 89 - 1 - QG GLU 99 - QD1 LEU 84 lone 1 85 - 1 - QG GLU 99 - QD1 LEU 384 lone 1 85 - 1 - Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 6 out of 14 assignments used, quality = 0.82: HB2 MET 83 + QD1 LEU 384 OK 46 85 - 54 - 3.0/8316=12, 2.9/3002=6...(17) HB2 MET 83 + QD1 LEU 84 OK 45 85 - 53 - 3.0/8316=11, 4.6/3025=7...(17) HB VAL 77 + QD1 LEU 84 OK 12 97 - 13 - 3000/2.3=3, 2759/4.5=1...(5) HB VAL 77 + QD1 LEU 384 OK 12 97 - 12 - 3000/2.3=3, 1078/4.3=2...(4) HG3 GLU 81 + QD1 LEU 84 OK 11 85 - 14 - 3028=4, 1.8/3029=3...(6) HG3 GLU 81 + QD1 LEU 384 OK 11 85 - 13 - 3028=4, 1.8/3029=3...(5) HG3 PRO 58 - QD1 LEU 84 lone 4 99 - 4 - 1083/4.9=1 HG3 GLU 41 - QD1 LEU 84 lone 4 99 - 4 - HG3 GLU 41 - QD1 LEU 384 lone 4 99 - 3 - HG3 PRO 58 - QD1 LEU 384 lone 3 99 - 3 - HG3 GLU 113 - QD1 LEU 84 lone 2 76 - 3 - HG3 GLU 113 - QD1 LEU 384 lone 2 76 - 3 - HG2 PRO 98 - QD1 LEU 84 lone 2 93 - 2 - HG2 PRO 98 - QD1 LEU 384 lone 1 93 - 1 - Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 4 out of 6 assignments used, quality = 0.95: HG2 MET 83 + QB LEU 384 OK 72 87 - 83 - 5.0/3014=12, 3002/2.3=12...(28) HG2 MET 83 + QB LEU 84 OK 72 87 - 83 - 3002/2.3=12, 5.0/3014=11...(28) HB2 CYS 69 + QB LEU 384 OK 17 73 - 24 - 2563/2.3=7, ~2560=7...(4) HB2 CYS 69 + QB LEU 84 OK 17 73 - 23 - 2563/2.3=7, ~2560=6...(4) HB2 PRO 97 - QB LEU 384 lone 5 100 - 5 - HB2 PRO 97 - QB LEU 84 lone 5 100 - 5 - Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 6 out of 18 assignments used, quality = 0.80: HD2 PRO 75 + QD1 LEU 384 OK 37 100 - 37 - 1.8/8315=9, 3.6/3007=7...(8) HD2 PRO 75 + QD1 LEU 84 OK 36 100 - 37 - 1.8/8315=8, 3.6/3007=7...(8) HA PRO 112 + QD1 LEU 384 OK 21 71 - 30 - 3.8/8314=11, 3744=5...(7) HA PRO 112 + QD1 LEU 84 OK 21 71 - 30 - 3.8/8314=11, 3744=5...(7) HA GLN 71 + QD1 LEU 384 OK 11 68 - 16 - 2.9/8322=12, ~285=1 HA GLN 71 + QD1 LEU 84 OK 11 68 - 15 - 2.9/8322=12, ~285=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=1 HA ILE 100 - QD1 LEU 84 lone 6 99 - 6 - 4.2/2724=1 HA ARG 46 - QD1 LEU 84 lone 5 73 - 7 - 2.9/8320=5, ~665=1 HA ARG 46 - QD1 LEU 384 lone 5 73 - 7 - 2.9/8320=5 HB3 SER 111 - QD1 LEU 84 lone 5 97 - 5 - 1.8/8317=2 HB3 SER 111 - QD1 LEU 384 lone 5 97 - 5 - 1.8/8317=2 QA GLY 121 - QD1 LEU 384 lone 2 63 - 2 - QA GLY 121 - QD1 LEU 84 lone 2 63 - 2 - HB3 SER 79 - QD1 LEU 84 lone 1 99 - 1 - HB3 SER 79 - QD1 LEU 384 lone 1 99 - 1 - Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 2 out of 12 assignments used, quality = 0.60: HA PRO 75 + QD1 LEU 384 OK 37 99 - 38 - 2695=8, 2.2/2697=7...(7) HA PRO 75 + QD1 LEU 84 OK 37 99 - 37 - 2695=8, 2.2/2697=7...(7) HA ARG 108 - QD1 LEU 384 poor 7 68 - 10 - 3.8/8316=3, 3.8/2996=2 HA ARG 108 - QD1 LEU 84 poor 7 68 - 10 - 3.8/8316=3, 3.8/2996=2 HA ALA 61 - QD1 LEU 384 lone 4 71 - 5 - 2.1/1598=2 HA ALA 61 - QD1 LEU 84 lone 4 71 - 5 - 2.1/1598=2 HA ARG 124 - QD1 LEU 384 lone 4 71 - 5 - 1643/1636=1, 1643/1636=1 HA ARG 124 - QD1 LEU 84 lone 4 71 - 5 - 1643/1636=1, 1643/1636=1 HA GLN 107 - QD1 LEU 84 lone 3 93 - 3 - HA ARG 123 - QD1 LEU 384 lone 3 92 - 3 - HA GLN 107 - QD1 LEU 384 lone 3 93 - 3 - HA ARG 123 - QD1 LEU 84 lone 3 92 - 3 - Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 2 out of 16 assignments used, quality = 0.81: HA LEU 86 + QB LEU 384 OK 57 99 - 58 - 3.6/3011=13, 3.0/3009=12...(17) HA LEU 86 + QB LEU 84 OK 57 99 - 58 - 3.6/3011=13, 3.0/3009=12...(17) HA GLU 76 - QB LEU 384 lone 9 100 - 9 - ~1008=3, 3.6/1018=2 HA GLU 76 - QB LEU 84 lone 9 100 - 9 - ~1008=3, 3.6/1018=2 HA GLU 67 - QB LEU 84 lone 5 93 - 5 - ~957=1, 4.1/3001=1 HA ARG 103 - QB LEU 384 lone 5 90 - 5 - HA ARG 103 - QB LEU 84 lone 5 90 - 5 - HA GLU 67 - QB LEU 384 lone 5 93 - 5 - ~957=1 HA LEU 118 - QB LEU 84 lone 5 99 - 5 - 1856/3.9=1 HA LEU 118 - QB LEU 384 lone 4 99 - 4 - 1856/4.0=1 HA GLU 60 - QB LEU 84 lone 3 71 - 4 - 4.2/3001=1, ~8323=1 HA GLU 60 - QB LEU 384 lone 3 71 - 4 - ~8323=1, 4.2/3001=1 HA3 GLY 39 - QB LEU 384 lone 1 95 - 1 - HA3 GLY 39 - QB LEU 84 lone 1 95 - 1 - HA2 GLY 57 - QB LEU 84 lone 1 97 - 1 - HA2 GLY 57 - QB LEU 384 lone 1 97 - 1 - Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 3.87 A): 4 out of 6 assignments used, quality = 0.87: H LEU 86 + QB LEU 384 OK 59 99 - 60 - 358/4.0=9, 3.0/3008=9...(15) H LEU 86 + QB LEU 84 OK 59 99 - 59 - 358/3.9=13, 3.0/3008=9...(13) HZ PHE 47 + QB LEU 384 OK 12 90 - 14 - 3023/2.3=3, 3016/2.5=2...(6) HZ PHE 47 + QB LEU 84 OK 12 90 - 14 - 3023/2.3=3, 3016/2.5=2...(6) HD1 TRP 72 - QB LEU 84 poor 9 85 - 11 - 227/2938=2, 3023/2.3=1 HD1 TRP 72 - QB LEU 384 poor 9 85 - 11 - 227/2938=2, 3023/2.3=1 Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.34 A): 2 out of 2 assignments used, quality = 0.89: H LEU 87 + QB LEU 384 OK 67 97 - 69 - 3017/2.5=16, 357/4.0=12...(20) H LEU 87 + QB LEU 84 OK 66 97 - 69 - 3017/2.5=16, 357/3.9=12...(20) Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 2 out of 12 assignments used, quality = 0.97: H GLU 85 + QB LEU 84 OK 94 100 - 94 - 3.9=89, 355/3.2=13...(7) H GLU 85 + QB LEU 384 OK 54 100 - 54 - 355/3.3=11, 3021/2.5=9...(11) H GLN 82 - QB LEU 384 OK 11 73 - 16 - 4.6/3014=7, 354/3.3=3, ~8318=1 H GLN 82 - QB LEU 84 OK 11 73 - 15 - 4.6/3014=6, 354/3.2=3, ~8318=1 H ALA 42 - QB LEU 384 lone 8 100 - 8 - 3021/2.5=2, 3024/2.3=1 H ALA 42 - QB LEU 84 lone 7 100 - 7 - 3021/2.5=2, 3024/2.3=1 H ALA 43 - QB LEU 84 lone 6 92 - 6 - H ALA 43 - QB LEU 384 lone 6 92 - 6 - HE21 GLN 71 - QB LEU 84 lone 5 97 - 5 - 3024/2.3=1 HE21 GLN 71 - QB LEU 384 lone 5 97 - 5 - 3024/2.3=1 H VAL 119 - QB LEU 84 lone 1 57 - 2 - H VAL 119 - QB LEU 384 lone 1 57 - 2 - Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 2 out of 10 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 99 100 - 99 - 3.2=98, 3025/2.3=13...(14) H LEU 84 + QB LEU 384 OK 60 100 - 60 - 3025/2.3=10, 3022/2.5=9...(23) H ARG 78 - QB LEU 384 poor 9 68 - 14 - 1025=2, 4.5/3000=2...(5) H ARG 78 - QB LEU 84 poor 9 68 - 14 - 1025=2, 4.5/3000=2...(5) H CYS 49 - QB LEU 384 lone 4 71 - 5 - 759/2.5=2 H CYS 49 - QB LEU 84 lone 4 71 - 5 - 759/2.5=2 H GLY 106 - QB LEU 84 lone 3 93 - 4 - H GLY 106 - QB LEU 384 lone 3 93 - 3 - H ALA 102 - QB LEU 384 lone 0 60 - 1 - H ALA 102 - QB LEU 84 lone 0 60 - 1 - Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.68 A): 3 out of 4 assignments used, quality = 0.84: H MET 83 + QB LEU 384 OK 61 90 - 67 - 353/3.3=17, 356/4.0=12...(14) H MET 83 + QB LEU 84 OK 56 90 - 62 - 353/3.2=18, 356/3.9=12...(13) H GLU 125 + QB LEU 384 OK 10 99 - 10 - 353/3.3=3, 356/4.0=2, 1336/2.5=1 H GLU 125 - QB LEU 84 lone 10 99 - 9 - 353/3.2=3, 356/3.9=2, 1336/2.5=1 Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.82: H VAL 88 + QB LEU 384 OK 58 93 - 62 - 3020/2.5=19, 4.6/3011=16...(15) H VAL 88 + QB LEU 84 OK 58 93 - 62 - 3020/2.5=19, 4.6/3011=16...(15) Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 4 out of 6 assignments used, quality = 0.92: H LEU 86 + HA LEU 384 OK 68 93 - 73 - 3009/2.5=16, 358/3.6=15...(18) H LEU 86 + HA LEU 84 OK 68 93 - 73 - 358/3.6=21, 3009/2.5=16...(17) HZ PHE 47 + HA LEU 84 OK 13 73 - 18 - 3009/2.5=3, 3023/4.0=3...(6) HZ PHE 47 + HA LEU 384 OK 13 73 - 18 - 3009/2.5=3, 3023/4.0=3...(6) HD1 TRP 72 - HA LEU 84 poor 7 65 - 11 - 3009/2.5=3, 227/2941=2...(4) HD1 TRP 72 - HA LEU 384 poor 7 65 - 11 - 3009/2.5=2, 227/2941=2 Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 2 out of 6 assignments used, quality = 0.76: H LEU 87 + HA LEU 384 OK 51 85 - 60 - 3011/2.5=17, 357/3.6=12...(18) H LEU 87 + HA LEU 84 OK 51 85 - 60 - 3011/2.5=16, 357/3.6=12...(17) H ALA 95 - HA LEU 84 lone 1 68 - 2 - H ALA 95 - HA LEU 384 lone 1 68 - 2 - H GLY 57 - HA LEU 84 lone 0 63 - 1 - H GLY 57 - HA LEU 384 lone 0 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 64 100 - 64 - 355/3.0=16, 3012/2.5=11...(12) H ALA 42 - HA LEU 384 lone 9 100 - 9 - 3021/4.3=2, 3012/2.5=2...(4) H ALA 42 - HA LEU 84 lone 9 100 - 9 - 3021/3.7=2, 3012/2.5=2...(4) H GLN 82 - HA LEU 384 poor 8 73 - 11 - 354/3.0=5, 3012/2.5=2 H GLN 82 - HA LEU 84 poor 7 73 - 10 - 354/3.0=4, 3012/2.5=2 H ALA 43 - HA LEU 84 lone 6 92 - 6 - 3012/2.5=1 H ALA 43 - HA LEU 384 lone 5 92 - 6 - 3012/2.5=1 HE21 GLN 71 - HA LEU 84 lone 5 97 - 6 - 3024/4.0=1, 3012/2.5=1 HE21 GLN 71 - HA LEU 384 lone 5 97 - 5 - 3024/4.0=1, 3012/2.5=1 H VAL 119 - HA LEU 84 lone 1 57 - 2 - H VAL 119 - HA LEU 384 lone 1 57 - 2 - 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 63 100 - 64 - 3013/2.5=12, 355/3.6=11...(17) H ARG 78 - HA LEU 84 lone 6 68 - 8 - 3013/2.5=2, 355/3.6=2 H ARG 78 - HA LEU 384 lone 6 68 - 8 - 3013/2.5=2, 355/3.6=2 H CYS 49 - HA LEU 84 lone 5 71 - 8 - 759=3 H CYS 49 - HA LEU 384 lone 5 71 - 8 - 759=3 H GLY 106 - HA LEU 84 lone 4 93 - 4 - H GLY 106 - HA LEU 384 lone 4 93 - 4 - H ALA 102 - HA LEU 84 lone 1 60 - 1 - H ALA 102 - HA LEU 384 lone 1 60 - 1 - Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 2 out of 2 assignments used, quality = 0.77: H VAL 88 + HA LEU 384 OK 52 93 - 56 - 3015/2.5=17, 4.6/3017=14...(17) H VAL 88 + HA LEU 84 OK 52 93 - 56 - 3015/2.5=17, 4.6/3017=14...(17) Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.14 A): 2 out of 10 assignments used, quality = 0.71: H GLU 85 + HG LEU 84 OK 46 97 - 47 - 3012/2.5=16, 3024/2.1=15...(4) H GLU 85 + HG LEU 384 OK 46 97 - 47 - 3024/2.1=11, 3012/2.5=9...(8) H ALA 42 - HG LEU 384 lone 9 99 - 9 - 701=2, 3024/2.1=2, 3012/2.5=1 H ALA 42 - HG LEU 84 lone 8 99 - 8 - 701=2, 3024/2.1=2, 3012/2.5=1 HE21 GLN 71 - HG LEU 384 lone 4 85 - 5 - 3024/2.1=2 H ALA 43 - HG LEU 384 lone 4 73 - 5 - 4.6/701=1 HE21 GLN 71 - HG LEU 84 lone 4 85 - 4 - 3024/2.1=2 H ALA 43 - HG LEU 84 lone 4 73 - 5 - 4.6/701=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 = 0.84: H LEU 84 + HG LEU 84 OK 66 100 - 66 - 5.2=33, 3013/2.5=17...(7) H LEU 84 + HG LEU 384 OK 52 100 - 52 - 3025/2.1=13, 3013/2.5=11...(14) H CYS 49 - HG LEU 384 lone 5 71 - 7 - 759/4.3=1, 762=1, 3025/2.1=1 H CYS 49 - HG LEU 84 lone 5 71 - 6 - 759/3.7=2, 762=1, 3025/2.1=1 H ARG 78 - HG LEU 384 lone 4 68 - 6 - 3013/2.5=2, 3025/2.1=2 H ARG 78 - HG LEU 84 lone 4 68 - 6 - 3013/2.5=2, 3025/2.1=2 H GLY 106 - HG LEU 384 lone 4 93 - 4 - H GLY 106 - HG LEU 84 lone 3 93 - 4 - 3025/2.1=1 H ALA 102 - HG LEU 384 lone 1 60 - 1 - H ALA 102 - HG LEU 84 lone 1 60 - 1 - Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 4 out of 6 assignments used, quality = 0.89: H LEU 86 + QD1 LEU 84 OK 60 93 - 64 - 3009/2.3=15, 358/4.9=13...(20) H LEU 86 + QD1 LEU 384 OK 59 93 - 63 - 3009/2.3=15, 3016/4.0=9...(21) HZ PHE 47 + QD1 LEU 84 OK 18 73 - 25 - 3009/2.3=3, 3.8/304=3...(8) HZ PHE 47 + QD1 LEU 384 OK 17 73 - 24 - 3009/2.3=3, 3.8/304=3...(7) HD1 TRP 72 - QD1 LEU 84 poor 10 65 - 15 - 227/3067=3, 3009/2.3=2 HD1 TRP 72 - QD1 LEU 384 poor 9 65 - 14 - 227/3067=3, 3009/2.3=2 Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.08 A): 2 out of 10 assignments used, quality = 0.91: H GLU 85 + QD1 LEU 84 OK 78 97 - 80 - 4.9=56, 3012/2.3=16...(7) H GLU 85 + QD1 LEU 384 OK 58 97 - 60 - 3021/2.1=12, 1091=10...(9) HE21 GLN 71 - QD1 LEU 384 poor 9 85 - 11 - 6.7/8322=5, 3021/2.1=1 HE21 GLN 71 - QD1 LEU 84 poor 9 85 - 11 - 6.7/8322=5, 3021/2.1=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 8 99 - 8 - 3021/2.1=2, 3012/2.3=1 H ALA 43 - QD1 LEU 384 lone 4 73 - 6 - 3021/2.1=1 H ALA 43 - QD1 LEU 84 lone 4 73 - 5 - 3021/2.1=1, 3012/2.3=1 H VAL 119 - QD1 LEU 84 lone 2 81 - 3 - H VAL 119 - QD1 LEU 384 lone 2 81 - 3 - Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 2 out of 10 assignments used, quality = 0.91: H LEU 84 + QD1 LEU 84 OK 77 100 - 77 - 4.5=40, 3013/2.3=17...(13) H LEU 84 + QD1 LEU 384 OK 63 100 - 63 - 3022/2.1=11, 1080=11...(18) H ARG 78 - QD1 LEU 84 poor 8 68 - 11 - 3013/2.3=2, 4.5/3004=1 H ARG 78 - QD1 LEU 384 poor 7 68 - 11 - 3013/2.3=2, 4.5/3004=1 H CYS 49 - QD1 LEU 84 lone 5 71 - 8 - 4.6/748=2, 759/4.0=1 H CYS 49 - QD1 LEU 384 lone 5 71 - 8 - 4.6/748=2, 759/4.0=1, 3022/2.1=1 H GLY 106 - QD1 LEU 84 lone 5 93 - 5 - 2.5/8318=1 H GLY 106 - QD1 LEU 384 lone 5 93 - 5 - H ALA 102 - QD1 LEU 84 lone 1 60 - 1 - H ALA 102 - QD1 LEU 384 lone 1 60 - 1 - Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 4 out of 6 assignments used, quality = 0.79: H GLN 71 + QD1 LEU 384 OK 43 93 - 46 - 3.6/2996=14, 277=9...(8) H GLN 71 + QD1 LEU 84 OK 42 93 - 46 - 3.6/2996=14, 277=9...(8) H ARG 74 + QD1 LEU 384 OK 19 63 - 31 - 4.8/2680=5, 4.8/3006=4...(9) H ARG 74 + QD1 LEU 84 OK 19 63 - 31 - 4.8/2680=5, 4.8/3006=4...(9) H TYR 52 - QD1 LEU 84 lone 1 68 - 1 - H TYR 52 - QD1 LEU 384 lone 1 68 - 1 - Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 6 out of 6 assignments used, quality = 0.62: H ARG 66 + QD1 LEU 84 OK 23 87 - 27 - 4.6/8323=4, 946=3...(13) H ARG 66 + QD1 LEU 384 OK 23 87 - 27 - 4.6/8323=3, 946=3...(13) H LEU 65 + QD1 LEU 84 OK 10 60 - 17 - 3.0/167=2, 3.9/179=2...(7) HE ARG 44 + QD1 LEU 84 OK 10 71 - 14 - 2.9/8315=3, 2.9/3002=2...(4) HE ARG 44 + QD1 LEU 384 OK 10 71 - 14 - 2.9/8315=3, 2.9/3002=2...(4) H LEU 65 + QD1 LEU 384 OK 10 60 - 17 - 3.0/167=2, 3.9/179=2...(7) Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 12 assignments used, low quality = 0.32: QD1 LEU 84 - HG3 GLU 381 OK 18 96 - 19 - 3029/1.8=5, 3004=3...(6) QD1 LEU 84 - HG3 GLU 81 OK 17 96 - 18 - 3029/1.8=5, 3004=3...(6) QD1 LEU 65 - HG3 GLU 381 lone 10 100 - 10 - 3029/1.8=4, 1046/4.7=3 QD1 LEU 65 - HG3 GLU 81 lone 9 100 - 9 - 3029/1.8=3, 1046/4.9=2 ?HB3 LEU 73 - HG3 GLU 381 lone 6 96 - 6 - 3029/1.8=3, 1046/4.7=2 ?HB3 LEU 73 - HG3 GLU 81 lone 6 96 - 6 - 3029/1.8=3, 1046/4.9=2 QD1 LEU 87 - HG3 GLU 381 lone 5 96 - 5 - 3029/1.8=2, 1046/4.7=1 QD1 LEU 87 - HG3 GLU 81 lone 4 96 - 5 - 3029/1.8=1, 1046/4.9=1 QD2 LEU 45 - HG3 GLU 381 lone 3 78 - 4 - 1046/4.7=1, 3029/1.8=1 QD2 LEU 45 - HG3 GLU 81 lone 3 78 - 3 - 1046/4.9=1 QD2 LEU 89 - HG3 GLU 381 lone 3 93 - 3 - QD2 LEU 89 - HG3 GLU 81 lone 2 93 - 3 - Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 24 assignments used, low quality = 0.35: QD1 LEU 84 - HG2 GLU 381 OK 15 96 - 16 - 3028/1.8=8, 1046/4.7=3...(4) QD1 LEU 84 - HG2 GLU 81 OK 15 96 - 16 - 3028/1.8=8, 4.9/1085=3...(4) QD1 LEU 65 - HG2 GLU 381 OK 10 100 - 10 - 3028/1.8=5, 1046/4.7=3 QD1 LEU 65 - HG2 GLU 81 lone 9 100 - 9 - 3028/1.8=4, 1046/4.9=2 ?HB3 LEU 73 - HG2 GLU 381 lone 6 96 - 6 - 3028/1.8=4, 1046/4.7=2 ?HB3 LEU 73 - HG2 GLU 81 lone 6 96 - 6 - 3028/1.8=3, 1046/4.9=2 QD1 LEU 84 - HG2 GLU 85 lone 5 58 - 9 - 3024/5.2=8 QD1 LEU 84 - HG2 GLU 385 lone 5 58 - 9 - 3024/5.1=6, 4.9/1085=3 QD1 LEU 87 - HG2 GLU 381 lone 4 96 - 5 - 3028/1.8=2, 1046/4.7=1 QD1 LEU 87 - HG2 GLU 81 lone 4 96 - 4 - 3028/1.8=2, 1046/4.9=1 QD2 LEU 45 - HG2 GLU 381 lone 3 78 - 4 - 1046/4.7=1, 3028/1.8=1 QD2 LEU 89 - HG2 GLU 381 lone 3 93 - 3 - 3028/1.8=1 QD2 LEU 45 - HG2 GLU 81 lone 3 78 - 3 - 1046/4.9=1, 3028/1.8=1 QD2 LEU 89 - HG2 GLU 81 lone 3 93 - 3 - 3028/1.8=1 QD1 LEU 87 - HG2 GLU 385 lone 2 58 - 3 - 1091/5.1=3 QD2 LEU 89 - HG2 GLU 385 lone 2 56 - 4 - QD2 LEU 89 - HG2 GLU 85 lone 2 56 - 4 - QD1 LEU 87 - HG2 GLU 85 lone 2 58 - 3 - 1091/5.2=2 QD1 LEU 65 - HG2 GLU 385 lone 1 65 - 2 - QD1 LEU 65 - HG2 GLU 85 lone 1 65 - 2 - ?HB3 LEU 73 - HG2 GLU 385 lone 1 59 - 2 - ?HB3 LEU 73 - HG2 GLU 85 lone 1 59 - 2 - QD2 LEU 45 - HG2 GLU 385 lone 1 44 - 2 - QD2 LEU 45 - HG2 GLU 85 lone 1 44 - 2 - Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 8 out of 18 assignments used, quality = 0.68: QD2 LEU 118 + HG3 GLU 385 OK 15 100 - 15 - 3031/1.8=3, 3033/2.5=3...(5) QD2 LEU 118 + HG3 GLU 85 OK 15 100 - 15 - 3031/1.8=3, 3033/2.5=3...(5) QD1 LEU 118 + HG3 GLU 385 OK 14 90 - 15 - 3033/2.5=3, 3031/1.8=3...(6) QD1 LEU 118 + HG3 GLU 85 OK 14 90 - 15 - 3033/2.5=3, 3031/1.8=3...(6) HB3 LEU 96 + HG3 GLU 385 OK 13 100 - 13 - 3031/1.8=3, 3033/2.5=2...(4) HB3 LEU 96 + HG3 GLU 85 OK 13 100 - 13 - 3031/1.8=3, 3033/2.5=2...(4) QG1 VAL 88 + HG3 GLU 385 OK 11 98 - 12 - 3032/4.1=4, 3033/2.5=3...(4) QG1 VAL 88 + HG3 GLU 85 OK 11 98 - 11 - 3032/4.2=4, 3033/2.5=3...(4) QG1 VAL 77 - HG3 GLU 85 lone 5 95 - 6 - 3031/1.8=1, 3033/2.5=1 QG1 VAL 77 - HG3 GLU 385 lone 5 95 - 6 - 3031/1.8=1, 3033/2.5=1 ?HB3 LEU 73 - HG3 GLU 385 lone 5 100 - 5 - 3031/1.8=1, 3032/4.1=1 ?HB3 LEU 73 - HG3 GLU 85 lone 5 100 - 5 - 3031/1.8=1, 3033/2.5=1 QD1 LEU 93 - HG3 GLU 85 lone 4 85 - 5 - 3273/1.8=1 QD1 LEU 93 - HG3 GLU 385 lone 4 85 - 5 - 3273/1.8=1 QG2 ILE 100 - HG3 GLU 385 lone 3 90 - 3 - QG2 ILE 100 - HG3 GLU 85 lone 3 90 - 3 - QD2 LEU 86 - HG3 GLU 385 lone 2 68 - 3 - 1090/5.1=1 QD2 LEU 86 - HG3 GLU 85 lone 2 68 - 3 - 1090/5.2=1 Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.35 A): 8 out of 36 assignments used, quality = 0.78: QD2 LEU 118 + HG2 GLU 385 OK 19 100 - 19 - 3030/1.8=5, 3033/2.5=3...(6) QD2 LEU 118 + HG2 GLU 85 OK 19 100 - 19 - 3030/1.8=4, 3033/2.5=3...(6) HB3 LEU 96 + HG2 GLU 385 OK 18 100 - 18 - 3030/1.8=4, 3033/2.5=2...(7) HB3 LEU 96 + HG2 GLU 85 OK 18 100 - 18 - 3030/1.8=4, 3033/2.5=2...(7) QD1 LEU 118 + HG2 GLU 385 OK 17 90 - 19 - 3030/1.8=4, 3033/2.5=3...(6) QD1 LEU 118 + HG2 GLU 85 OK 17 90 - 18 - 3030/1.8=4, 3033/2.5=3...(6) QG1 VAL 88 + HG2 GLU 385 OK 15 98 - 15 - 3032/4.1=5, 3030/1.8=3...(5) QG1 VAL 88 + HG2 GLU 85 OK 15 98 - 15 - 3032/4.2=4, 3033/2.5=3...(5) QG1 VAL 77 - HG2 GLU 85 lone 7 95 - 8 - 3030/1.8=2, 3033/2.5=1 QG1 VAL 77 - HG2 GLU 385 lone 7 95 - 8 - 3030/1.8=2, 3033/2.5=1 ?HB3 LEU 73 - HG2 GLU 385 lone 6 100 - 6 - 3030/1.8=2, 3032/4.1=1 ?HB3 LEU 73 - HG2 GLU 85 lone 6 100 - 6 - 3030/1.8=2, 3033/2.5=1 QD1 LEU 93 - HG2 GLU 85 lone 6 85 - 7 - 3273=1, 3030/1.8=1 QD1 LEU 93 - HG2 GLU 385 lone 6 85 - 6 - 3273=1, 3030/1.8=1 QG2 ILE 100 - HG2 GLU 85 lone 4 90 - 4 - QG2 ILE 100 - HG2 GLU 385 lone 4 90 - 4 - QD2 LEU 118 - HG2 GLU 81 lone 3 65 - 4 - 3916/5.0=1 QD2 LEU 86 - HG2 GLU 85 lone 2 68 - 3 - 1090/5.2=2 QD2 LEU 86 - HG2 GLU 385 lone 2 68 - 3 - 1090/5.1=2 QD2 LEU 118 - HG2 GLU 381 lone 2 65 - 3 - QD1 LEU 118 - HG2 GLU 81 lone 2 53 - 3 - 3921/5.0=1 QD1 LEU 118 - HG2 GLU 381 lone 1 53 - 2 - QG1 VAL 77 - HG2 GLU 381 lone 1 57 - 2 - QG1 VAL 77 - HG2 GLU 81 lone 1 57 - 2 - QD1 LEU 93 - HG2 GLU 81 lone 1 49 - 2 - QD1 LEU 93 - HG2 GLU 381 lone 1 49 - 2 - QG1 VAL 88 - HG2 GLU 81 lone 1 61 - 1 - QG1 VAL 88 - HG2 GLU 381 lone 1 61 - 1 - 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 81 lone 1 53 - 1 - QG2 ILE 100 - HG2 GLU 381 lone 1 53 - 1 - ?HB3 LEU 73 - HG2 GLU 81 lone 0 65 - 1 - ?HB3 LEU 73 - HG2 GLU 381 lone 0 65 - 1 - QD2 LEU 86 - HG2 GLU 381 lone 0 37 - 1 - QD2 LEU 86 - HG2 GLU 81 lone 0 37 - 1 - Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 8 out of 16 assignments used, quality = 0.78: QG1 VAL 88 + HA GLU 385 OK 28 90 - 32 - 4.0/3045=10, ~1089=6...(9) QG1 VAL 88 + HA GLU 85 OK 28 90 - 31 - 4.0/3045=10, ~1089=6...(9) QD2 LEU 118 + HA GLU 385 OK 14 99 - 14 - 3033/2.5=3, 3030/4.1=2...(5) QD2 LEU 118 + HA GLU 85 OK 14 99 - 14 - 3033/2.5=2, 3030/4.2=2...(5) QD1 LEU 118 + HA GLU 385 OK 13 98 - 14 - 3033/2.5=2, 3030/4.1=2...(5) HB3 LEU 96 + HA GLU 385 OK 13 100 - 13 - 3033/2.5=2, 3030/4.1=2...(4) QD1 LEU 118 + HA GLU 85 OK 13 98 - 13 - 3033/2.5=2, 3030/4.2=2...(5) HB3 LEU 96 + HA GLU 85 OK 13 100 - 13 - 3033/2.5=2, 3030/4.2=2...(4) QG1 VAL 77 - HA GLU 85 lone 7 83 - 8 - ~1083=2, 8203/3.6=1 QG1 VAL 77 - HA GLU 385 lone 7 83 - 8 - ~1083=2, 8203/3.6=1 ?HB3 LEU 73 - HA GLU 385 lone 5 100 - 5 - 3030/4.1=1 QD1 LEU 93 - HA GLU 85 lone 5 96 - 5 - ?HB3 LEU 73 - HA GLU 85 lone 5 100 - 5 - 3030/4.2=1 QD1 LEU 93 - HA GLU 385 lone 5 96 - 5 - QG2 ILE 100 - HA GLU 85 lone 4 76 - 5 - QG2 ILE 100 - HA GLU 385 lone 4 76 - 5 - Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 10 out of 16 assignments used, quality = 0.93: QD2 LEU 118 + QB GLU 385 OK 29 99 - 29 - 3030/2.5=4, 3032/2.5=3...(13) QG1 VAL 88 + QB GLU 385 OK 29 90 - 32 - ~1089=8, 3032/2.5=7...(8) QD2 LEU 118 + QB GLU 85 OK 29 99 - 29 - 3030/2.5=4, 3031/2.5=3...(13) QG1 VAL 88 + QB GLU 85 OK 28 90 - 32 - ~1089=8, 3032/2.5=7...(8) QD1 LEU 118 + QB GLU 385 OK 28 98 - 29 - 3030/2.5=4, 3032/2.5=3...(13) QD1 LEU 118 + QB GLU 85 OK 28 98 - 29 - 3030/2.5=4, 3032/2.5=3...(13) HB3 LEU 96 + QB GLU 385 OK 20 100 - 20 - 3030/2.5=4, 3031/2.5=3...(7) HB3 LEU 96 + QB GLU 85 OK 20 100 - 20 - 3030/2.5=3, 3031/2.5=3...(7) QG1 VAL 77 + QB GLU 85 OK 11 83 - 13 - ~1083=2, 8203/3.9=2...(6) QG1 VAL 77 + QB GLU 385 OK 10 83 - 12 - ~1083=2, 8203/4.0=2...(6) QD1 LEU 93 - QB GLU 85 lone 8 96 - 8 - 3287/2.5=1, 3273/2.5=1 QD1 LEU 93 - QB GLU 385 lone 7 96 - 7 - 3287/2.5=1, 3273/2.5=1 ?HB3 LEU 73 - QB GLU 85 lone 7 100 - 7 - 3030/2.5=2, 3031/2.5=1 ?HB3 LEU 73 - QB GLU 385 lone 7 100 - 7 - 3030/2.5=2, 3032/2.5=1 QG2 ILE 100 - QB GLU 85 lone 4 76 - 5 - QG2 ILE 100 - QB GLU 385 lone 4 76 - 5 - Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 4.82 A): 0 out of 20 assignments used, low quality = 0.39: HA PRO 109 - HG2 GLU 85 OK 22 100 - 22 - 3035/1.8=11, 3.6/1252=4...(4) HA PRO 109 - HG2 GLU 385 OK 22 100 - 22 - 3035/1.8=11, 3.6/1252=4...(4) HA GLU 41 - HG2 GLU 85 lone 7 100 - 7 - 3035/1.8=4 HA GLU 41 - HG2 GLU 385 lone 7 100 - 7 - 3035/1.8=4 HA SER 79 - HG2 GLU 81 lone 5 52 - 10 - 344/4.9=5, 342/5.0=4 HA SER 79 - HG2 GLU 85 lone 4 89 - 5 - 3035/1.8=2, ~3035=1 HA SER 79 - HG2 GLU 385 lone 4 89 - 5 - 3035/1.8=2, ~3035=1 HB2 SER 79 - HG2 GLU 81 lone 4 52 - 8 - 344/4.9=4, 342/5.0=3 HB2 SER 79 - HG2 GLU 85 lone 4 89 - 5 - 3035/1.8=2, ~3035=1 HB2 SER 79 - HG2 GLU 385 lone 4 89 - 5 - 3035/1.8=2, ~3035=1 HA SER 79 - HG2 GLU 381 lone 3 52 - 6 - 344/4.7=4 HB2 SER 79 - HG2 GLU 381 lone 3 52 - 5 - 344/4.7=4 HA PRO 109 - HG2 GLU 81 lone 3 65 - 4 - 342/5.0=1 HA GLU 41 - HG2 GLU 81 lone 2 65 - 3 - HA PRO 109 - HG2 GLU 381 lone 2 65 - 3 - 344/4.7=1 HA GLU 41 - HG2 GLU 381 lone 2 65 - 3 - 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 81 lone 1 39 - 2 - HA PRO 126 - HG2 GLU 381 lone 1 39 - 2 - Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 10 assignments used, low quality = 0.35: HA PRO 109 - HG3 GLU 85 OK 19 100 - 20 - 3034/1.8=9, 3.6/1253=4...(4) HA PRO 109 - HG3 GLU 385 OK 19 100 - 19 - 3034/1.8=9, 3.6/1253=4...(4) HA GLU 41 - HG3 GLU 85 lone 6 100 - 6 - 3034/1.8=3 HA GLU 41 - HG3 GLU 385 lone 6 100 - 6 - 3034/1.8=3 HA SER 79 - HG3 GLU 85 lone 3 89 - 4 - 3034/1.8=2 HA SER 79 - HG3 GLU 385 lone 3 89 - 4 - 3034/1.8=2 HB2 SER 79 - HG3 GLU 85 lone 3 89 - 4 - 3034/1.8=2, ~3034=1 HB2 SER 79 - HG3 GLU 385 lone 3 89 - 4 - 3034/1.8=2, ~3034=1 HA PRO 126 - HG3 GLU 385 lone 1 71 - 2 - HA PRO 126 - HG3 GLU 85 lone 1 71 - 2 - Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 4 out of 4 assignments used, quality = 0.65: H SER 111 + HG3 GLU 85 OK 34 100 - 34 - 3041/2.5=14, 3039/1.8=12...(5) H SER 111 + HG3 GLU 385 OK 33 100 - 33 - 3041/2.5=13, 3039/1.8=12...(5) H GLN 107 + HG3 GLU 385 OK 11 98 - 12 - 3041/2.5=5, 3039/1.8=4, ~3606=1 H GLN 107 + HG3 GLU 85 OK 11 98 - 12 - 3041/2.5=5, 3039/1.8=4, ~3606=1 Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 6 out of 14 assignments used, quality = 0.77: H GLU 85 + HG3 GLU 85 OK 52 83 - 63 - 5.2=43, 3.0/325=14...(5) H GLU 85 + HG3 GLU 385 OK 18 83 - 22 - 3.0/325=4, 1085/1.8=4...(9) H GLU 114 + HG3 GLU 385 OK 13 76 - 17 - 3042/2.5=3, 3.0/1389=2...(9) H GLU 114 + HG3 GLU 85 OK 13 76 - 17 - 3042/2.5=3, 3.0/1389=2...(9) H GLN 82 + HG3 GLU 85 OK 12 100 - 12 - 1057/1.8=6, 3042/2.5=3 H GLN 82 + HG3 GLU 385 OK 11 100 - 12 - 1057/1.8=6, 3042/2.5=2 H ALA 43 - HG3 GLU 85 lone 9 99 - 9 - 696/1.8=2, 3042/2.5=2, ~1628=1 H ALA 43 - HG3 GLU 385 lone 9 99 - 9 - 696/1.8=2, 3042/2.5=2, ~1628=1 H LEU 118 - HG3 GLU 385 lone 8 85 - 9 - 4.8/3030=2, 3042/2.5=2 H LEU 118 - HG3 GLU 85 lone 8 85 - 9 - 4.8/3030=2, 3042/2.5=2 HE21 GLN 71 - HG3 GLU 85 lone 6 97 - 6 - 270=2, 1.7/268=1 HE21 GLN 71 - HG3 GLU 385 lone 6 97 - 6 - 270=2, 1.7/268=1 H ALA 42 - HG3 GLU 85 lone 4 76 - 5 - 3.6/3035=2 H ALA 42 - HG3 GLU 385 lone 4 76 - 5 - 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 = 0.75: H SER 111 + HG2 GLU 85 OK 42 99 - 43 - 3036/1.8=15, 3041/2.5=15...(6) H SER 111 + HG2 GLU 385 OK 42 99 - 42 - 3036/1.8=15, 3041/2.5=14...(6) H GLN 107 + HG2 GLU 385 OK 15 100 - 14 - 3036/1.8=5, 3041/2.5=5 H GLN 107 + HG2 GLU 85 OK 15 100 - 14 - 3036/1.8=5, 3041/2.5=5 H SER 111 - HG2 GLU 81 lone 3 64 - 4 - 541/5.0=1 H SER 111 - HG2 GLU 381 lone 2 64 - 3 - HE21 GLN 107 - HG2 GLU 385 lone 1 68 - 2 - HE21 GLN 107 - HG2 GLU 85 lone 1 68 - 2 - H GLN 107 - HG2 GLU 381 lone 1 65 - 2 - H GLN 107 - HG2 GLU 81 lone 1 65 - 2 - HE21 GLN 107 - HG2 GLU 381 lone 1 37 - 1 - HE21 GLN 107 - HG2 GLU 81 lone 1 37 - 1 - Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 8 out of 24 assignments used, quality = 0.88: H GLU 85 + HG2 GLU 85 OK 51 96 - 53 - 5.2=33, 3.0/326=11...(5) H GLN 82 + HG2 GLU 81 OK 35 60 - 60 - 5.0=37, 1062/3.0=11...(6) H GLU 85 + HG2 GLU 385 OK 21 96 - 23 - 1085=4, 3.0/326=3...(10) H GLN 82 + HG2 GLU 381 OK 21 60 - 35 - 339/4.7=7, 1062/3.0=7...(9) H GLN 82 + HG2 GLU 85 OK 11 97 - 12 - 1057=5, 3037/1.8=2...(4) H GLN 82 + HG2 GLU 385 OK 11 97 - 12 - 1057=5, 3037/1.8=2...(4) H GLU 85 + HG2 GLU 81 OK 10 58 - 18 - 1085=4, 1083/1.8=3...(7) H GLU 85 + HG2 GLU 381 OK 10 58 - 18 - 1085=4, 1086/3.0=3...(7) H ALA 43 - HG2 GLU 85 lone 8 100 - 8 - 3037/1.8=2, 3042/2.5=1, 696=1 H ALA 43 - HG2 GLU 385 lone 8 100 - 8 - 3037/1.8=2, 3042/2.5=1, 696=1 H ALA 43 - HG2 GLU 381 lone 6 65 - 9 - 696=2, 2914/1.8=1, 2919/3.0=1 H ALA 43 - HG2 GLU 81 lone 6 65 - 9 - 696=2, 2914/1.8=1 H LEU 118 - HG2 GLU 385 lone 5 65 - 7 - 3037/1.8=1, 3042/2.5=1...(4) H LEU 118 - HG2 GLU 85 lone 5 65 - 7 - 3037/1.8=1, 3042/2.5=1...(4) H ALA 42 - HG2 GLU 85 lone 4 92 - 5 - 3.6/3034=1 H ALA 42 - HG2 GLU 385 lone 4 92 - 4 - 3.6/3034=1 HE21 GLN 71 - HG2 GLU 85 lone 4 100 - 4 - 270/1.8=1 HE21 GLN 71 - HG2 GLU 385 lone 4 100 - 4 - 270/1.8=1 H ALA 42 - HG2 GLU 81 lone 2 55 - 3 - 4.6/696=1 H ALA 42 - HG2 GLU 381 lone 2 55 - 3 - 4.6/696=1 HE21 GLN 71 - HG2 GLU 381 lone 1 65 - 2 - HE21 GLN 71 - HG2 GLU 81 lone 1 65 - 2 - H LEU 118 - HG2 GLU 81 lone 1 36 - 2 - H LEU 118 - HG2 GLU 381 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 = 0.68: H SER 111 + QB GLU 85 OK 36 99 - 37 - 3036/2.5=11, 3039/2.5=10...(6) H SER 111 + QB GLU 385 OK 35 99 - 35 - 3036/2.5=11, 3039/2.5=9...(5) H GLN 107 + QB GLU 385 OK 12 100 - 12 - 3036/2.5=4, 3039/2.5=3 H GLN 107 + QB GLU 85 OK 12 100 - 11 - 3036/2.5=4, 3039/2.5=3 HE21 GLN 107 - QB GLU 385 lone 2 68 - 3 - HE21 GLN 107 - QB GLU 85 lone 2 68 - 3 - Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 10 out of 12 assignments used, quality = 0.92: H GLU 85 + QB GLU 85 OK 65 65 - 100 - 3.4=100 H GLU 85 + QB GLU 385 OK 20 65 - 31 - 358/4.0=6, 3044/2.5=4...(15) H GLU 114 + QB GLU 385 OK 19 90 - 21 - 3037/2.5=2, 3.0/331=2...(10) H GLU 114 + QB GLU 85 OK 19 90 - 21 - 3037/2.5=2, 3.0/331=2...(10) H GLN 82 + QB GLU 85 OK 17 100 - 17 - 1057/2.5=5, 3044/2.5=2...(6) H GLN 82 + QB GLU 385 OK 17 100 - 17 - 1057/2.5=5, 3044/2.5=2...(7) H LEU 118 + QB GLU 385 OK 12 96 - 13 - 4.8/3033=2, 1303=2...(6) H LEU 118 + QB GLU 85 OK 12 96 - 13 - 4.8/3033=2, 4.8/3033=2...(6) H ALA 43 + QB GLU 85 OK 11 95 - 12 - 2.9/1628=2, 696/2.5=2...(4) H ALA 43 + QB GLU 385 OK 10 95 - 11 - 2.9/1628=2, 696/2.5=2...(4) HE21 GLN 71 - QB GLU 85 lone 6 87 - 7 - 3037/2.5=1 HE21 GLN 71 - QB GLU 385 lone 6 87 - 7 - 3037/2.5=1 Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 2 out of 4 assignments used, quality = 0.49: H GLY 110 + QB GLU 85 OK 29 99 - 29 - 4.6/3041=10, 1253/2.5=6...(6) H GLY 110 + QB GLU 385 OK 28 99 - 28 - 4.6/3041=10, 1253/2.5=6...(5) H GLU 113 - QB GLU 85 lone 7 100 - 7 - 4.7/3042=3, 537/3041=1 H GLU 113 - QB GLU 385 lone 7 100 - 7 - 4.7/3042=3, 537/3041=1 Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 4 out of 14 assignments used, quality = 0.90: H GLU 85 + HA GLU 85 OK 83 83 - 100 - 3.0=100 H GLU 85 + HA GLU 385 OK 25 83 - 30 - 358/3.6=7, 384=6...(12) H GLN 82 + HA GLU 85 OK 13 100 - 14 - 1057/4.2=3, 3042/2.5=2...(6) H GLN 82 + HA GLU 385 OK 13 100 - 14 - 1057/4.1=3, 3042/2.5=2...(6) H GLU 114 - HA GLU 385 poor 10 76 - 13 - 3042/2.5=2, 3.4/324=2...(4) H GLU 114 - HA GLU 85 poor 10 76 - 13 - 3042/2.5=2, 3.4/324=2...(4) H ALA 43 - HA GLU 85 lone 8 99 - 8 - 3042/2.5=1, 696/4.2=1 H ALA 43 - HA GLU 385 lone 8 99 - 8 - 3042/2.5=1, 696/4.1=1 H LEU 118 - HA GLU 385 lone 7 85 - 8 - 3042/2.5=2, 4.8/3032=1...(4) H LEU 118 - HA GLU 85 lone 7 85 - 8 - 3042/2.5=2, 4.8/3032=1...(4) HE21 GLN 71 - HA GLU 385 lone 4 97 - 4 - HE21 GLN 71 - HA GLU 85 lone 4 97 - 4 - H ALA 42 - HA GLU 85 lone 2 76 - 3 - H ALA 42 - HA GLU 385 lone 2 76 - 3 - Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 2 out of 2 assignments used, quality = 0.56: H VAL 88 + HA GLU 385 OK 34 100 - 34 - 362/3.6=12, 372=12...(5) H VAL 88 + HA GLU 85 OK 33 100 - 33 - 372=12, 362/3.6=11...(5) 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 83 99 - 83 - 821=12, 3047/4.0=9...(36) HB3 LEU 89 - HA LEU 386 OK 34 100 - 34 - 1886=7, 1.8/1888=7...(11) HB3 LEU 89 - HA LEU 86 OK 33 100 - 34 - 1886=7, 1.8/1888=6...(11) HB3 LEU 86 - HA ARG 403 OK 17 67 - 26 - 821=4, 1.8/340=3...(7) HB3 LEU 86 - HA ARG 103 OK 17 67 - 25 - 821=4, 1.8/340=3...(7) HB3 LEU 65 - HA LEU 86 lone 8 89 - 9 - HB3 LEU 62 - HA LEU 386 lone 8 87 - 10 - 1096/3.0=1, ~1100=1, 1108/3.6=1 HB3 LEU 65 - HA LEU 386 lone 8 89 - 9 - HB3 LEU 62 - HA LEU 86 lone 8 87 - 10 - 1096/3.0=1, ~1100=1, 1108/3.6=1 HB3 LEU 89 - HA ARG 403 lone 4 69 - 5 - 1886=1, 4.3/408=1 HB3 LEU 89 - HA ARG 103 lone 4 69 - 5 - 1886=1, 4.3/408=1 ?HB3 LEU 73 - HA LEU 386 lone 2 85 - 2 - ?HB3 LEU 73 - HA LEU 86 lone 2 85 - 2 - HB3 LEU 65 - HA ARG 403 lone 2 55 - 3 - HB3 LEU 65 - HA ARG 103 lone 2 55 - 3 - HB3 LEU 62 - HA ARG 103 lone 1 54 - 1 - HB3 LEU 62 - HA ARG 403 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=11...(42) ?HB3 LEU 73 - HB3 LEU 386 lone 3 92 - 4 - ?HB3 LEU 73 - HB3 LEU 86 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 80 100 - 80 - 3051=14, 2.1/3047=13...(35) QG1 VAL 88 - HB3 LEU 386 OK 13 83 - 15 - 4.0/1120=3, 8203/4.0=2...(5) QG1 VAL 88 - HB3 LEU 86 OK 12 83 - 15 - 4.0/1120=2, 8203/4.0=2...(5) QG2 VAL 77 - HB3 LEU 86 lone 9 100 - 9 - 1736/2.9=2, 1730/1.8=1 QG2 VAL 77 - HB3 LEU 386 lone 9 100 - 9 - 1736/3.0=2, 1730/1.8=1 QG1 VAL 77 - HB3 LEU 86 poor 9 90 - 10 - 344/1.8=1, ~1736=1, 8203/4.0=1 QG1 VAL 77 - HB3 LEU 386 poor 9 90 - 10 - 344/1.8=1, ~1736=1, 8203/4.0=1 QG2 ILE 100 - HB3 LEU 86 lone 9 95 - 9 - QG2 ILE 100 - HB3 LEU 386 lone 9 95 - 9 - QD1 ILE 100 - HB3 LEU 86 lone 8 99 - 8 - QD1 ILE 100 - HB3 LEU 386 lone 8 99 - 8 - QQG VAL 104 - HB3 LEU 386 lone 5 92 - 5 - 4.9/3557=1 QQG VAL 104 - HB3 LEU 86 lone 5 92 - 5 - 4.9/3557=1 QD2 LEU 122 - HB3 LEU 86 lone 3 85 - 3 - QD2 LEU 122 - HB3 LEU 386 lone 3 85 - 3 - QD1 LEU 122 - HB3 LEU 86 lone 3 87 - 3 - QD1 LEU 122 - HB3 LEU 386 lone 3 87 - 3 - QD2 LEU 118 - HB3 LEU 386 lone 2 63 - 4 - QD2 LEU 118 - HB3 LEU 86 lone 2 63 - 3 - ?HB3 LEU 73 - HB3 LEU 386 lone 2 100 - 2 - ?HB3 LEU 73 - HB3 LEU 86 lone 2 100 - 2 - Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A): 0 out of 24 assignments used, low quality = 0.42: QD1 LEU 84 - QD2 LEU 86 OK 14 99 - 14 - 2.3/2998=2, 3023/4.3=2...(5) QD1 LEU 84 - QD2 LEU 386 OK 14 99 - 14 - 2.3/2998=2, 3023/4.7=2...(5) QD1 LEU 87 - QD2 LEU 386 OK 12 99 - 12 - 3.1/3052=2, 2.1/3050=1...(5) QD1 LEU 87 - QD2 LEU 86 OK 12 99 - 12 - 3.1/3052=2, 2.1/3050=1...(4) QD1 LEU 65 - QD2 LEU 386 lone 5 99 - 5 - QD1 LEU 65 - QD2 LEU 86 lone 5 99 - 5 - QD2 LEU 89 - QD2 LEU 386 lone 5 99 - 5 - ~3057=1 QD2 LEU 89 - QD2 LEU 86 lone 5 99 - 5 - ~3057=1 QD1 LEU 65 - QD2 LEU 422 lone 3 75 - 4 - QD1 LEU 65 - QD2 LEU 122 lone 3 75 - 4 - ?HB3 LEU 73 - QD2 LEU 386 lone 1 96 - 1 - ?HB3 LEU 73 - QD2 LEU 86 lone 1 96 - 1 - QD2 LEU 45 - QD2 LEU 86 lone 1 90 - 1 - QD2 LEU 45 - QD2 LEU 386 lone 1 90 - 1 - QD1 LEU 84 - QD2 LEU 122 lone 1 76 - 1 - QD1 LEU 84 - QD2 LEU 422 lone 1 76 - 1 - QD1 LEU 87 - QD2 LEU 422 lone 0 76 - 0 - QD1 LEU 87 - QD2 LEU 122 lone 0 76 - 0 - ?HB3 LEU 73 - QD2 LEU 422 lone 0 71 - 0 - ?HB3 LEU 73 - QD2 LEU 122 lone 0 71 - 0 - QD2 LEU 89 - QD2 LEU 422 lone 0 75 - 0 - QD2 LEU 89 - QD2 LEU 122 lone 0 75 - 0 - QD2 LEU 45 - QD2 LEU 422 lone 0 65 - 0 - QD2 LEU 45 - QD2 LEU 122 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 49 100 - 49 - 829/2.1=7, 3.0/3051=5...(22) HG LEU 87 - QD2 LEU 386 OK 23 100 - 23 - 2.1/3049=5, 3.0/3052=3...(7) HG LEU 87 - QD2 LEU 86 OK 21 100 - 22 - 2.1/3049=5, 3.0/3052=3...(7) HG LEU 84 - QD2 LEU 86 OK 18 99 - 18 - 2.1/3049=5, 2.5/2998=3...(6) HG LEU 84 - QD2 LEU 386 OK 17 99 - 18 - 2.1/3049=5, 2.5/2998=3...(6) HG2 ARG 103 - QD2 LEU 386 poor 10 78 - 13 - 829/2.1=1, 2.5/3546=1...(7) HG2 ARG 103 - QD2 LEU 86 poor 10 78 - 12 - 829/2.1=1, 2.5/3546=1...(4) HG2 ARG 123 - QD2 LEU 122 poor 8 72 - 12 - 2.5/4039=2, 4.0/4021=1 HG2 ARG 123 - QD2 LEU 422 poor 8 72 - 12 - 2.5/4039=2, 2.5/4026=1 HG3 PRO 112 - QD2 LEU 86 lone 8 97 - 8 - HG3 PRO 112 - QD2 LEU 386 lone 8 97 - 8 - HG2 ARG 103 - QD2 LEU 422 poor 7 54 - 13 - ~4007=2, 2.5/4008=1, 3.0/3556=1 HB ILE 100 - QD2 LEU 422 lone 7 77 - 9 - 429/3.1=1 HB ILE 100 - QD2 LEU 122 lone 7 77 - 9 - 429/3.1=1 HG2 ARG 103 - QD2 LEU 122 poor 7 54 - 12 - ~4007=2, 2.5/4008=1 HB ILE 100 - QD2 LEU 86 lone 6 100 - 6 - HG2 ARG 123 - QD2 LEU 386 lone 6 97 - 6 - HB ILE 100 - QD2 LEU 386 lone 6 100 - 6 - HG2 ARG 123 - QD2 LEU 86 lone 6 97 - 6 - HB3 ARG 74 - QD2 LEU 422 lone 3 69 - 4 - HB3 ARG 74 - QD2 LEU 122 lone 3 69 - 4 - HB3 GLU 53 - QD2 LEU 86 lone 2 83 - 2 - HB3 GLU 53 - QD2 LEU 386 lone 2 83 - 2 - HB3 ARG 74 - QD2 LEU 386 lone 2 95 - 2 - HB3 ARG 74 - QD2 LEU 86 lone 2 95 - 2 - HG LEU 86 - QD2 LEU 422 lone 1 77 - 2 - HG LEU 86 - QD2 LEU 122 lone 1 77 - 2 - HB3 ARG 124 - QD2 LEU 386 lone 1 96 - 1 - HB3 ARG 124 - QD2 LEU 86 lone 1 96 - 1 - HB3 ARG 124 - QD2 LEU 122 lone 1 71 - 2 - HB3 ARG 124 - QD2 LEU 422 lone 1 71 - 2 - HB3 GLU 41 - QD2 LEU 386 lone 1 92 - 1 - HB3 GLU 41 - QD2 LEU 86 lone 1 92 - 1 - HG LEU 87 - QD2 LEU 422 lone 1 78 - 1 - HG2 GLN 91 - QD2 LEU 386 lone 1 65 - 1 - HG LEU 87 - QD2 LEU 122 lone 1 78 - 1 - HG2 GLN 91 - QD2 LEU 86 lone 1 65 - 1 - HG LEU 84 - QD2 LEU 122 lone 1 75 - 1 - HG LEU 84 - QD2 LEU 422 lone 1 75 - 1 - QB ARG 48 - QD2 LEU 386 lone 1 63 - 1 - QB ARG 48 - QD2 LEU 86 lone 1 63 - 1 - HG3 PRO 112 - QD2 LEU 422 lone 1 72 - 1 - HG3 PRO 112 - QD2 LEU 122 lone 1 72 - 1 - HG2 GLN 91 - QD2 LEU 122 lone 0 44 - 1 - HG2 GLN 91 - QD2 LEU 422 lone 0 44 - 1 - HB3 GLU 41 - QD2 LEU 422 lone 0 66 - 0 - HB3 GLU 41 - QD2 LEU 122 lone 0 66 - 0 - HB3 GLU 53 - QD2 LEU 422 lone 0 58 - 0 - HB3 GLU 53 - QD2 LEU 122 lone 0 58 - 0 - QB ARG 48 - QD2 LEU 422 lone 0 42 - 0 - QB ARG 48 - QD2 LEU 122 lone 0 42 - 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 80 100 - 80 - 3048=13, 3047/2.1=13...(35) HB3 LEU 89 - QD2 LEU 386 OK 20 99 - 20 - 1886/4.0=4, ~3057=4...(7) HB3 LEU 89 - QD2 LEU 86 OK 20 99 - 20 - 1886/4.0=4, ~3057=4...(7) HB3 LEU 65 - QD2 LEU 386 OK 12 98 - 12 - 3.1/3049=2, 3.1/8293=2 HB3 LEU 65 - QD2 LEU 86 OK 12 98 - 12 - 3.1/3049=2, 3.1/8293=2 HB3 LEU 65 - QD2 LEU 422 lone 6 74 - 8 - 3.1/8293=1, 3.1/3049=1 HB3 LEU 65 - QD2 LEU 122 lone 6 74 - 8 - 3.1/8293=1, 3.1/3049=1 HB3 LEU 62 - QD2 LEU 386 lone 4 68 - 6 - HB3 LEU 62 - QD2 LEU 86 lone 4 68 - 6 - HB3 LEU 86 - QD2 LEU 122 lone 3 78 - 4 - HB3 LEU 86 - QD2 LEU 422 lone 3 78 - 4 - HB3 LEU 93 - QD2 LEU 86 lone 2 60 - 4 - ~3264=2 HB3 LEU 93 - QD2 LEU 386 lone 2 60 - 4 - ~3264=2 ?HB3 LEU 73 - QD2 LEU 386 lone 1 84 - 2 - ?HB3 LEU 73 - QD2 LEU 86 lone 1 84 - 1 - HB3 LEU 89 - QD2 LEU 422 lone 1 76 - 1 - HB3 LEU 89 - QD2 LEU 122 lone 1 76 - 1 - HB3 LEU 93 - QD2 LEU 122 lone 0 40 - 1 - HB3 LEU 93 - QD2 LEU 422 lone 0 40 - 1 - HB3 LEU 62 - QD2 LEU 122 lone 0 46 - 1 - HB3 LEU 62 - QD2 LEU 422 lone 0 46 - 1 - ?HB3 LEU 73 - QD2 LEU 422 lone 0 59 - 0 - ?HB3 LEU 73 - QD2 LEU 122 lone 0 59 - 0 - Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A): 0 out of 36 assignments used, low quality = 0.40: HB2 LEU 87 - QD2 LEU 386 OK 23 78 - 29 - 3.1/3049=5, 3.9/1105=5...(12) HB2 LEU 87 - QD2 LEU 86 OK 22 78 - 28 - 3.1/3049=5, 3.9/1105=4...(11) HB VAL 88 - QD2 LEU 386 lone 8 87 - 9 - 1092/4.7=2, 3.9/1122=1 HB VAL 88 - QD2 LEU 86 lone 8 87 - 9 - 1092/4.3=2, 3.9/1122=1 HG2 PRO 97 - QD2 LEU 386 lone 6 81 - 7 - ~3061=1 HG2 PRO 97 - QD2 LEU 86 lone 6 81 - 7 - ~3061=1 QB GLN 107 - QD2 LEU 86 lone 4 99 - 4 - 4.0/3079=1 QB GLN 107 - QD2 LEU 386 lone 4 99 - 4 - 4.0/3079=1 QB GLN 107 - QD2 LEU 122 lone 4 76 - 5 - 4.0/3079=1 QB GLN 107 - QD2 LEU 422 lone 4 76 - 5 - 4.0/3079=1 HG3 GLU 76 - QD2 LEU 386 lone 3 81 - 4 - HG3 GLU 76 - QD2 LEU 86 lone 3 81 - 4 - HG2 PRO 97 - QD2 LEU 422 lone 3 56 - 6 - ~4007=1 HG2 PRO 97 - QD2 LEU 122 lone 3 56 - 5 - ~4007=1 HB2 GLN 64 - QD2 LEU 386 lone 3 78 - 4 - HB2 GLN 64 - QD2 LEU 86 lone 3 78 - 4 - HB2 GLN 64 - QD2 LEU 422 lone 3 54 - 5 - 2330/3.9=2, ~2326=1 HB2 GLN 64 - QD2 LEU 122 lone 3 54 - 5 - 2330/3.9=2, ~2326=1 HB2 PRO 126 - QD2 LEU 86 lone 2 99 - 2 - HG2 GLU 41 - QD2 LEU 86 lone 2 97 - 2 - HB2 PRO 126 - QD2 LEU 386 lone 2 99 - 2 - HG2 GLU 41 - QD2 LEU 386 lone 2 97 - 2 - HB VAL 88 - QD2 LEU 422 lone 1 62 - 2 - HB VAL 88 - QD2 LEU 122 lone 1 62 - 2 - QG GLU 125 - QD2 LEU 422 lone 1 78 - 2 - QG GLU 125 - QD2 LEU 122 lone 1 78 - 2 - QG GLU 125 - QD2 LEU 386 lone 1 100 - 1 - QG GLU 125 - QD2 LEU 86 lone 1 100 - 1 - HG3 GLU 76 - QD2 LEU 122 lone 1 56 - 1 - HG3 GLU 76 - QD2 LEU 422 lone 1 56 - 1 - HB2 LEU 87 - QD2 LEU 422 lone 1 54 - 1 - HB2 LEU 87 - QD2 LEU 122 lone 1 54 - 1 - HG2 GLU 41 - QD2 LEU 422 lone 0 72 - 1 - HG2 GLU 41 - QD2 LEU 122 lone 0 72 - 1 - HB2 PRO 126 - QD2 LEU 422 lone 0 76 - 0 - HB2 PRO 126 - QD2 LEU 122 lone 0 76 - 0 - 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 81 100 - 81 - 3047=14, 1.8/343=13...(37) HB3 LEU 89 - QD1 LEU 386 OK 20 99 - 20 - 1.8/3057=6, 1886/4.0=4...(6) HB3 LEU 89 - QD1 LEU 86 OK 20 99 - 20 - 1.8/3057=6, 1886/4.0=4...(6) HB3 LEU 65 - QD1 LEU 386 lone 10 98 - 10 - 3051/2.1=1, ~8293=1 HB3 LEU 65 - QD1 LEU 86 lone 10 98 - 10 - 3051/2.1=1 HB3 LEU 62 - QD1 LEU 86 lone 4 68 - 5 - HB3 LEU 62 - QD1 LEU 386 lone 4 68 - 5 - HB3 LEU 93 - QD1 LEU 86 lone 3 60 - 4 - 3.0/3264=3 HB3 LEU 93 - QD1 LEU 386 lone 3 60 - 4 - 3.0/3264=3 ?HB3 LEU 73 - QD1 LEU 86 lone 1 84 - 1 - ?HB3 LEU 73 - QD1 LEU 386 lone 1 84 - 1 - 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 57 100 - 57 - 829=9, 3.0/343=7...(24) HG LEU 87 - QD1 LEU 386 OK 22 100 - 22 - 5.3/3082=3, 3099/4.7=2...(10) HG LEU 87 - QD1 LEU 86 OK 21 100 - 21 - 5.3/3082=3, 3099/4.3=2...(9) HG LEU 84 - QD1 LEU 86 OK 14 99 - 14 - ~3049=2, ~2999=2...(6) HG LEU 84 - QD1 LEU 386 OK 14 99 - 14 - ~3049=2, ~2999=2...(6) HG2 ARG 103 - QD1 LEU 386 OK 11 78 - 15 - 2.5/3061=2, 829=2, 3.9/825=1 HG2 ARG 103 - QD1 LEU 86 OK 11 78 - 14 - 2.5/3061=2, 829=2, 3.9/825=1 HG3 PRO 112 - QD1 LEU 86 lone 6 97 - 6 - HG3 PRO 112 - QD1 LEU 386 lone 6 97 - 6 - HG2 ARG 123 - QD1 LEU 386 lone 6 97 - 6 - 829=1 HG2 ARG 123 - QD1 LEU 86 lone 5 97 - 5 - 829=1 HB ILE 100 - QD1 LEU 86 lone 5 100 - 5 - HB ILE 100 - QD1 LEU 386 lone 5 100 - 5 - HB3 GLU 53 - QD1 LEU 86 lone 3 83 - 3 - 2.5/3056=1 HB3 GLU 53 - QD1 LEU 386 lone 3 83 - 3 - 2.5/3056=1 HB3 ARG 124 - QD1 LEU 386 lone 1 96 - 1 - HB3 ARG 124 - QD1 LEU 86 lone 1 96 - 1 - HB3 ARG 74 - QD1 LEU 386 lone 1 95 - 1 - HB3 ARG 74 - QD1 LEU 86 lone 1 95 - 1 - HB3 GLU 41 - QD1 LEU 86 lone 1 92 - 1 - HB3 GLU 41 - QD1 LEU 386 lone 1 92 - 1 - 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 86 lone 0 65 - 0 - HG2 GLN 91 - QD1 LEU 386 lone 0 65 - 0 - Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A): 2 out of 34 assignments used, quality = 0.96: HB2 LEU 86 + QD1 LEU 86 OK 88 99 - 89 - 3.1=83, 342/2.1=10...(12) HB2 LEU 86 + QD1 LEU 386 OK 67 99 - 68 - 343=9, 1.8/3053=8...(32) QB LEU 84 - QD1 LEU 86 OK 23 90 - 26 - 2999/3.1=5, 3009/4.3=3...(7) QB LEU 84 - QD1 LEU 386 OK 23 90 - 26 - 2999/3.1=5, 3008/4.0=3...(7) HG2 ARG 78 - QD1 LEU 86 OK 20 100 - 20 - 3.0/2801=6, 3.0/3060=5...(6) HG2 ARG 78 - QD1 LEU 386 OK 20 100 - 20 - 3.0/2801=6, 3.0/3060=5...(5) QE MET 83 - QD1 LEU 86 OK 15 100 - 15 - 3.3/3056=4, 3.3/3058=3...(4) QE MET 83 - QD1 LEU 386 OK 15 100 - 15 - 3.3/3056=4, 3.3/3058=3...(4) HG3 ARG 103 - QD1 LEU 386 poor 9 63 - 14 - 2.5/3061=2, 1.8/829=2, 3.9/825=1 HG3 ARG 103 - QD1 LEU 86 poor 8 63 - 14 - 2.5/3061=2, 1.8/829=2, 3.9/825=1 HG3 PRO 109 - QD1 LEU 86 lone 5 76 - 7 - 2.3/3062=3 HG3 PRO 109 - QD1 LEU 386 lone 5 76 - 7 - 2.3/3062=3 HG3 ARG 123 - QD1 LEU 386 lone 4 85 - 5 - HG3 ARG 123 - QD1 LEU 86 lone 4 85 - 5 - HB2 ARG 108 - QD1 LEU 86 lone 4 99 - 4 - 4.8/3062=1 HB2 ARG 108 - QD1 LEU 386 lone 4 99 - 4 - 4.8/3062=1 HB3 GLU 53 - QD1 LEU 86 lone 3 85 - 3 - 2.5/3056=1 HB3 GLU 53 - QD1 LEU 386 lone 3 85 - 3 - 2.5/3056=1 HB2 LEU 62 - QD1 LEU 386 lone 3 85 - 3 - HB2 LEU 62 - QD1 LEU 86 lone 3 85 - 3 - HB2 LEU 45 - QD1 LEU 86 lone 2 90 - 2 - HB2 LEU 45 - QD1 LEU 386 lone 2 90 - 2 - QB ARG 48 - QD1 LEU 86 lone 1 97 - 1 - QB ARG 48 - QD1 LEU 386 lone 1 97 - 1 - HG2 ARG 70 - QD1 LEU 86 lone 1 65 - 2 - HG2 ARG 70 - QD1 LEU 386 lone 1 65 - 2 - HB3 ARG 124 - QD1 LEU 386 lone 1 65 - 1 - HB3 ARG 124 - QD1 LEU 86 lone 1 65 - 1 - HB3 GLU 41 - QD1 LEU 86 lone 1 73 - 1 - HB3 GLU 41 - QD1 LEU 386 lone 1 73 - 1 - HB3 ARG 74 - QD1 LEU 386 lone 1 68 - 1 - HB3 ARG 74 - QD1 LEU 86 lone 1 68 - 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): 0 out of 12 assignments used, low quality = 0.43: HG3 MET 83 - QD1 LEU 86 OK 25 99 - 25 - 1.8/3058=9, 3.9/3062=8...(5) HG3 MET 83 - QD1 LEU 386 OK 24 99 - 25 - 1.8/3058=9, 3.9/3062=8...(5) QG GLU 53 - QD1 LEU 86 lone 6 100 - 6 - 2079/2.1=3 QG GLU 53 - QD1 LEU 386 lone 6 100 - 6 - 2079/2.1=3 HB3 GLN 64 - QD1 LEU 386 lone 4 90 - 4 - 1.8/3057=2 HB3 GLN 64 - QD1 LEU 86 lone 4 90 - 4 - 1.8/3057=2 QB GLN 71 - QD1 LEU 386 lone 2 90 - 3 - 3.9/3081=2 QB GLN 71 - QD1 LEU 86 lone 2 90 - 3 - 3.9/3081=2 HB2 LEU 68 - QD1 LEU 86 lone 2 99 - 2 - HB2 LEU 68 - QD1 LEU 386 lone 2 99 - 2 - QG GLU 90 - QD1 LEU 86 lone 0 89 - 0 - QG GLU 90 - QD1 LEU 386 lone 0 89 - 0 - Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 0 out of 24 assignments used, low quality = 0.38: HB2 LEU 89 - QD1 LEU 386 OK 21 99 - 22 - 1888/4.0=6, 1.8/3053=3...(9) HB2 LEU 89 - QD1 LEU 86 OK 21 99 - 22 - 1888/4.0=6, 1.8/3053=3...(9) HG2 PRO 40 - QD1 LEU 86 lone 6 98 - 6 - 2.3/3062=3, 2.2/3059=2 HG2 PRO 40 - QD1 LEU 386 lone 6 98 - 6 - 2.3/3062=3, 2.2/3059=2 HG2 PRO 97 - QD1 LEU 386 lone 6 68 - 8 - 2.3/3061=2 HG2 PRO 97 - QD1 LEU 86 lone 6 68 - 8 - 2.3/3061=2 HB2 GLN 64 - QD1 LEU 386 lone 4 71 - 5 - 1.8/3056=2 HB2 GLN 64 - QD1 LEU 86 lone 4 71 - 5 - 1.8/3056=2 HG3 GLU 76 - QD1 LEU 86 lone 2 68 - 3 - HG3 GLU 76 - QD1 LEU 386 lone 2 68 - 3 - HG3 GLU 114 - QD1 LEU 386 lone 2 96 - 2 - HG3 GLU 114 - QD1 LEU 86 lone 2 96 - 2 - HG3 GLU 67 - QD1 LEU 386 lone 1 100 - 1 - HG3 GLU 67 - QD1 LEU 86 lone 1 100 - 1 - HG3 GLU 85 - QD1 LEU 386 lone 1 100 - 1 - HG3 GLU 85 - QD1 LEU 86 lone 1 100 - 1 - HB VAL 119 - QD1 LEU 386 lone 1 96 - 1 - HB VAL 119 - QD1 LEU 86 lone 1 96 - 1 - HB2 PRO 38 - QD1 LEU 86 lone 1 98 - 1 - HB2 PRO 38 - QD1 LEU 386 lone 1 98 - 1 - QG GLU 54 - QD1 LEU 86 lone 1 99 - 1 - QG GLU 54 - QD1 LEU 386 lone 1 99 - 1 - HG2 PRO 58 - QD1 LEU 86 lone 1 100 - 1 - HG2 PRO 58 - QD1 LEU 386 lone 1 100 - 1 - Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 4 out of 10 assignments used, quality = 0.53: HG2 MET 83 + QD1 LEU 86 OK 22 73 - 30 - 1.8/3056=14, 3.9/3062=10...(4) HG2 MET 83 + QD1 LEU 386 OK 21 73 - 29 - 1.8/3056=14, 3.9/3062=10...(4) HD3 ARG 44 + QD1 LEU 86 OK 12 97 - 13 - 1832/4.3=2, 1836/260=2...(5) HD3 ARG 44 + QD1 LEU 386 OK 12 97 - 13 - 1836/260=2, 1836/260=2...(5) HB2 CYS 69 - QD1 LEU 86 lone 4 87 - 4 - 3.0/3060=2 HB2 CYS 69 - QD1 LEU 386 lone 4 87 - 4 - 3.0/3060=2 HB3 PHE 50 - QD1 LEU 86 lone 2 100 - 2 - HB3 PHE 50 - QD1 LEU 386 lone 2 100 - 2 - 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 = 0.74: HD3 ARG 78 + QD1 LEU 86 OK 34 83 - 41 - 2801=15, 1.8/3060=14...(12) HD3 ARG 78 + QD1 LEU 386 OK 33 83 - 40 - 2801=14, 1.8/3060=13...(12) HB3 TRP 72 + QD1 LEU 386 OK 23 97 - 24 - 3.9/225=11, 5.3/260=6...(5) HB3 TRP 72 + QD1 LEU 86 OK 23 97 - 24 - 3.9/225=11, 5.3/260=6...(5) QB PRO 40 - QD1 LEU 86 poor 9 90 - 10 - 2.2/3057=2, 2.9/3062=2...(4) QB PRO 40 - QD1 LEU 386 poor 9 90 - 10 - 2.2/3057=2, 2.9/3062=2...(4) HA ARG 44 - QD1 LEU 86 lone 7 85 - 8 - 5.2/3058=2, 1842/4.3=1 HA ARG 44 - QD1 LEU 386 lone 7 85 - 8 - 5.2/3058=2 HG2 GLN 64 - QD1 LEU 386 lone 4 68 - 5 - 3.0/3056=1, 3.0/3057=1 HG2 GLN 64 - QD1 LEU 86 lone 4 68 - 5 - 3.0/3056=1, 3.0/3057=1 Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 12 assignments used, low quality = 0.44: HD2 ARG 78 - QD1 LEU 86 OK 25 68 - 37 - 1.8/2801=15, 2809=10...(12) HD2 ARG 78 - QD1 LEU 386 OK 25 68 - 37 - 1.8/2801=15, 2809=9...(12) HD2 ARG 66 - QD1 LEU 386 lone 4 100 - 4 - 1.8/2809=1 HD2 ARG 66 - QD1 LEU 86 lone 4 100 - 4 - 1.8/2809=1 HA CYS 69 - QD1 LEU 386 lone 3 65 - 5 - 3.0/3058=1, 2537/225=1 HA CYS 69 - QD1 LEU 86 lone 3 65 - 5 - 3.0/3058=1, 2537/225=1 HB2 PHE 92 - QD1 LEU 386 lone 1 95 - 1 - HB2 PHE 92 - QD1 LEU 86 lone 1 95 - 1 - HE2 LYS 80 - QD1 LEU 86 lone 1 99 - 1 - HE2 LYS 80 - QD1 LEU 386 lone 1 99 - 1 - HB2 CYS 49 - QD1 LEU 86 lone 0 99 - 0 - HB2 CYS 49 - QD1 LEU 386 lone 0 99 - 0 - Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 4 out of 14 assignments used, quality = 0.72: HA LEU 73 + QD1 LEU 386 OK 37 100 - 37 - 2650=18, 4.1/3068=12...(6) HA LEU 73 + QD1 LEU 86 OK 36 100 - 36 - 2650=17, 4.1/3068=12...(6) QD ARG 103 + QD1 LEU 386 OK 17 93 - 18 - 3546/2.1=2, 2.5/829=2...(5) QD ARG 103 + QD1 LEU 86 OK 16 93 - 18 - 3546/2.1=2, 2.5/829=2...(5) HD3 PRO 97 - QD1 LEU 386 lone 7 99 - 7 - 2.3/3057=2 HD3 PRO 97 - QD1 LEU 86 lone 7 99 - 7 - 2.3/3057=2 HD2 ARG 70 - QD1 LEU 386 lone 4 100 - 4 - HD2 ARG 70 - QD1 LEU 86 lone 4 100 - 4 - QD ARG 124 - QD1 LEU 386 lone 1 98 - 1 - QD ARG 124 - QD1 LEU 86 lone 1 98 - 1 - HB2 PHE 50 - QD1 LEU 386 lone 1 60 - 2 - HB2 PHE 50 - QD1 LEU 86 lone 1 60 - 2 - QD ARG 46 - QD1 LEU 386 lone 1 73 - 1 - QD ARG 46 - QD1 LEU 86 lone 1 73 - 1 - Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 4 out of 6 assignments used, quality = 0.54: HA MET 83 + QD1 LEU 86 OK 24 90 - 27 - 3.9/3056=6, 382/4.3=6...(8) HA MET 83 + QD1 LEU 386 OK 24 90 - 26 - 3.9/3056=6, 382/4.7=5...(7) HD2 PRO 109 + QD1 LEU 86 OK 11 89 - 12 - 382/4.3=3, 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 - 6 - 2.3/3057=2, 2.9/3059=2 HD3 PRO 40 - QD1 LEU 386 lone 5 85 - 6 - 2.3/3057=2, 2.9/3059=2 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 76 99 - 77 - 3070=11, 3.1/3047=8...(36) QB LEU 84 - HB3 LEU 86 OK 35 90 - 38 - 2999=10, 3011/4.3=5...(12) QB LEU 84 - HB3 LEU 386 OK 34 90 - 38 - 2999=10, 3008/3.0=5...(11) HG2 ARG 78 - HB3 LEU 86 OK 18 100 - 18 - ~2801=3, ~2809=2...(7) HG2 ARG 78 - HB3 LEU 386 OK 18 100 - 18 - ~2801=3, ~2809=2...(7) HG3 ARG 103 - HB3 LEU 386 poor 10 63 - 15 - 3.9/3557=1, 1.8/3064=1 HG3 ARG 103 - HB3 LEU 86 poor 9 63 - 15 - 3.9/3557=1, 1.8/3064=1 QE MET 83 - HB3 LEU 86 lone 8 100 - 8 - ~3056=2, ~3058=1...(4) QE MET 83 - HB3 LEU 386 lone 8 100 - 8 - ~3056=2, ~3058=1...(4) HG3 PRO 109 - HB3 LEU 86 lone 6 76 - 8 - ~3062=1 HG3 PRO 109 - HB3 LEU 386 lone 6 76 - 8 - ~3062=1 HG3 ARG 123 - HB3 LEU 386 lone 5 85 - 6 - HG3 ARG 123 - HB3 LEU 86 lone 5 85 - 5 - HB2 LEU 62 - HB3 LEU 386 lone 5 85 - 6 - HB2 LEU 62 - HB3 LEU 86 lone 5 85 - 6 - HB2 LEU 45 - HB3 LEU 86 lone 3 90 - 4 - HB2 LEU 45 - HB3 LEU 386 lone 3 90 - 3 - HB2 ARG 108 - HB3 LEU 86 lone 3 99 - 3 - HB2 ARG 108 - HB3 LEU 386 lone 3 99 - 3 - HB3 GLU 53 - HB3 LEU 86 lone 2 85 - 3 - HB3 GLU 53 - HB3 LEU 386 lone 2 85 - 3 - HG2 ARG 70 - HB3 LEU 86 lone 2 65 - 2 - HG2 ARG 70 - HB3 LEU 386 lone 2 65 - 2 - QB ARG 48 - HB3 LEU 86 lone 1 97 - 1 - QB ARG 48 - HB3 LEU 386 lone 1 97 - 1 - HB3 GLU 41 - HB3 LEU 86 lone 1 73 - 1 - HB3 GLU 41 - HB3 LEU 386 lone 1 73 - 1 - HB3 ARG 74 - HB3 LEU 86 lone 1 68 - 1 - HB3 ARG 74 - HB3 LEU 386 lone 1 68 - 1 - HB3 ARG 124 - HB3 LEU 386 lone 0 65 - 1 - HB3 ARG 124 - HB3 LEU 86 lone 0 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 - 3.0=100 HG LEU 86 + HB3 LEU 386 OK 70 95 - 74 - 2.1/3047=11, 2.1/3051=8...(34) HG LEU 87 - HB3 LEU 386 OK 31 97 - 31 - 3100/4.6=6, 5.3/3083=4...(13) HG LEU 87 - HB3 LEU 86 OK 28 97 - 29 - 3100/4.3=6, 3099/4.0=3...(12) HG LEU 84 - HB3 LEU 86 OK 24 100 - 24 - 2.5/2999=7, ~3008=3...(9) HG LEU 84 - HB3 LEU 386 OK 24 100 - 24 - 2.5/2999=7, ~3008=3...(9) HG2 ARG 103 - HB3 LEU 386 OK 16 93 - 17 - 3.9/3557=2, 829/3.1=1, ~3061=1 HG2 ARG 103 - HB3 LEU 86 OK 16 93 - 17 - 3.9/3557=2, 829/3.1=1, ~3061=1 HG3 PRO 112 - HB3 LEU 86 lone 10 100 - 10 - 1.8/3787=1 HG3 PRO 112 - HB3 LEU 386 lone 10 100 - 10 - 1.8/3787=1 HB ILE 100 - HB3 LEU 86 lone 7 100 - 7 - HB ILE 100 - HB3 LEU 386 lone 7 100 - 7 - HG2 ARG 123 - HB3 LEU 386 lone 7 100 - 7 - HG2 ARG 123 - HB3 LEU 86 lone 7 100 - 7 - HB3 GLU 53 - HB3 LEU 86 lone 2 63 - 3 - HB3 GLU 53 - HB3 LEU 386 lone 2 63 - 3 - HB3 ARG 74 - HB3 LEU 386 lone 1 81 - 1 - HB3 ARG 74 - HB3 LEU 86 lone 1 81 - 1 - HB2 LEU 122 - HB3 LEU 86 lone 1 60 - 2 - HB2 LEU 122 - HB3 LEU 386 lone 1 60 - 2 - HB3 GLU 41 - HB3 LEU 86 lone 1 76 - 1 - HB3 ARG 124 - HB3 LEU 386 lone 1 83 - 1 - HB3 GLU 41 - HB3 LEU 386 lone 1 76 - 1 - HB3 ARG 124 - HB3 LEU 86 lone 1 83 - 1 - HG2 GLN 91 - HB3 LEU 86 lone 1 85 - 1 - HG2 GLN 91 - HB3 LEU 386 lone 1 85 - 1 - Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.73: QD2 LEU 73 + HB3 LEU 386 OK 48 83 - 59 - 3068/3.1=15, 1101/4.0=10...(20) QD2 LEU 73 + HB3 LEU 86 OK 48 83 - 58 - 3068/3.1=15, 1101/4.0=10...(20) Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.88: QD2 LEU 73 + HG LEU 386 OK 66 100 - 67 - 3068/2.1=24, 3065/3.0=14...(16) QD2 LEU 73 + HG LEU 86 OK 65 100 - 66 - 3068/2.1=24, 3065/3.0=14...(13) QD2 LEU 73 - HG2 ARG 403 poor 8 65 - 12 - 1341/4.9=2, 1783/2.5=1 QD2 LEU 73 - HG2 ARG 103 poor 8 65 - 12 - 1341/5.0=2, 1783/2.5=1 QD2 LEU 73 - HG2 ARG 423 lone 6 90 - 6 - QD2 LEU 73 - HG2 ARG 123 lone 5 90 - 5 - Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.89: QD2 LEU 73 + QD1 LEU 384 OK 67 100 - 67 - 2.1/8312=21, 2938/2.3=12...(19) QD2 LEU 73 + QD1 LEU 84 OK 66 100 - 66 - 2.1/8312=21, 2938/2.3=12...(18) Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 2 out of 2 assignments used, quality = 0.64: QD2 LEU 73 + QD1 LEU 86 OK 40 100 - 40 - 3066/2.1=6, 3065/3.1=6...(12) QD2 LEU 73 + QD1 LEU 386 OK 40 100 - 40 - 3066/2.1=6, 3065/3.1=6...(12) Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 3 out of 12 assignments used, quality = 0.89: HB3 LEU 86 + HB2 LEU 86 OK 73 73 - 100 - 1.8=100 HB3 LEU 86 + HB2 LEU 386 OK 54 73 - 74 - 3.1/343=8, 3063=7...(36) HB3 LEU 89 + HB2 LEU 386 OK 10 60 - 17 - ~1888=3, 1886/3.0=2...(4) HB3 LEU 89 - HB2 LEU 86 poor 10 60 - 17 - ~1888=3, 1886/2.9=2...(4) HB3 LEU 65 - HB2 LEU 386 lone 7 95 - 7 - HB3 LEU 65 - HB2 LEU 86 lone 7 95 - 7 - HB3 LEU 93 - HB2 LEU 86 lone 3 99 - 3 - ~3264=1 HB3 LEU 93 - HB2 LEU 386 lone 3 99 - 3 - ~3264=1 HB3 LEU 45 - HB2 LEU 386 lone 2 63 - 3 - HB3 LEU 45 - HB2 LEU 86 lone 2 63 - 3 - ?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 99 100 - 99 - 4.0=99, 1099/3.1=16...(20) H LEU 86 + HB3 LEU 386 OK 82 100 - 82 - 1096=14, 1099/3.1=14...(27) HD1 TRP 72 + HB3 LEU 386 OK 47 90 - 52 - 225/3.1=13, 2.6/255=9...(14) HD1 TRP 72 + HB3 LEU 86 OK 46 90 - 52 - 225/3.1=13, 2.6/255=9...(14) HZ PHE 47 - HB3 LEU 386 OK 25 95 - 26 - 2.2/315=4, 296/3.0=3...(10) HZ PHE 47 - HB3 LEU 86 OK 25 95 - 26 - 2.2/315=4, 296/3.0=3...(10) Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 4 out of 10 assignments used, quality = 0.96: HH2 TRP 72 + HB3 LEU 86 OK 58 97 - 60 - 2.5/191=13, ~194=11...(18) HH2 TRP 72 + HB3 LEU 386 OK 58 97 - 60 - 2.5/191=13, ~194=10...(18) HZ2 TRP 72 + HB3 LEU 386 OK 52 78 - 66 - 194/3.1=14, 2.8/255=12...(17) HZ2 TRP 72 + HB3 LEU 86 OK 51 78 - 66 - 194/3.1=14, 2.8/255=12...(17) QE PHE 47 - HB3 LEU 386 OK 26 87 - 29 - 315=4, 2.2/3071=3...(12) QE PHE 47 - HB3 LEU 86 OK 26 87 - 29 - 315=4, 2.2/3071=3...(12) H GLU 67 - HB3 LEU 386 OK 13 100 - 12 - 954=2, 215/3.0=1, 3074/1.8=1 H GLU 67 - HB3 LEU 86 OK 12 100 - 12 - 954=2, 215/2.9=1, 4.6/943=1 H ILE 100 - HB3 LEU 386 lone 6 71 - 9 - 4.0/3048=1 H ILE 100 - HB3 LEU 86 lone 6 71 - 9 - 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 = 0.99: H LEU 86 + HB2 LEU 86 OK 95 97 - 97 - 4.0=94, 1099/3.1=15...(15) H LEU 86 + HB2 LEU 386 OK 78 97 - 80 - 1099/3.1=13, 1096/1.8=12...(25) HD1 TRP 72 - HB2 LEU 386 OK 35 76 - 46 - 225/3.1=10, ~255=6...(14) HD1 TRP 72 - HB2 LEU 86 OK 34 76 - 45 - 225/3.1=10, ~260=6...(14) HZ PHE 47 - HB2 LEU 386 OK 19 83 - 23 - 3071/1.8=3, ~315=2...(10) HZ PHE 47 - HB2 LEU 86 OK 18 83 - 22 - 3071/1.8=3, 363/4.3=2...(10) Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 4 out of 12 assignments used, quality = 0.98: HZ2 TRP 72 + HB2 LEU 386 OK 67 93 - 72 - 194/3.1=18, 191/1.8=14...(19) HZ2 TRP 72 + HB2 LEU 86 OK 67 93 - 72 - 194/3.1=18, 191/1.8=14...(19) HH2 TRP 72 + HB2 LEU 386 OK 53 85 - 62 - ~194=11, ~191=10...(18) HH2 TRP 72 + HB2 LEU 86 OK 53 85 - 62 - ~194=11, ~191=10...(18) QE PHE 47 - HB2 LEU 386 OK 28 97 - 29 - 315/1.8=5, 2.2/3073=3...(12) QE PHE 47 - HB2 LEU 86 OK 28 97 - 28 - 315/1.8=5, 2.2/3073=3...(12) H ARG 103 - HB2 LEU 386 OK 22 78 - 28 - 3.0/340=4, ~3557=3...(13) H ARG 103 - HB2 LEU 86 OK 21 78 - 27 - 3.0/340=4, ~3557=3...(13) H GLU 67 - HB2 LEU 386 OK 10 98 - 10 - 954/1.8=3, 215/3.0=1, 3078/3.1=1 H GLU 67 - HB2 LEU 86 lone 10 98 - 10 - 954/1.8=3, 215/2.9=1, 3078/3.1=1 H ILE 100 - HB2 LEU 386 lone 8 89 - 9 - 4.0/344=1 H ILE 100 - HB2 LEU 86 lone 8 89 - 9 - 4.0/344=1 Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 4 out of 18 assignments used, quality = 0.96: H LEU 86 + HG LEU 86 OK 68 100 - 68 - 5.3=30, 1099/2.1=16...(13) H LEU 86 + HG LEU 386 OK 67 100 - 68 - 1099/2.1=14, 3077/2.1=8...(23) HD1 TRP 72 + HG LEU 386 OK 37 90 - 41 - 225/2.1=12, 224/2.1=6...(13) HD1 TRP 72 + HG LEU 86 OK 37 90 - 41 - 225/2.1=12, 224/2.1=6...(12) HZ PHE 47 - HG LEU 386 OK 18 95 - 19 - 296=3, 3077/2.1=2...(7) HZ PHE 47 - HG LEU 86 OK 18 95 - 18 - 296=3, 3077/2.1=2...(7) H LEU 86 - HG2 ARG 403 poor 10 65 - 15 - 1094/2.9=2, 378/3.9=1...(4) H LEU 86 - HG2 ARG 103 poor 9 65 - 14 - 1094/3.0=2, 378/3.9=1...(4) H LEU 86 - HG2 ARG 423 lone 4 90 - 5 - H LEU 86 - HG2 ARG 123 lone 4 90 - 5 - HZ PHE 47 - HG2 ARG 403 lone 2 57 - 4 - HZ PHE 47 - HG2 ARG 103 lone 2 57 - 4 - HD1 TRP 72 - HG2 ARG 423 lone 2 77 - 2 - HD1 TRP 72 - HG2 ARG 123 lone 2 77 - 2 - HD1 TRP 72 - HG2 ARG 403 lone 1 53 - 2 - HD1 TRP 72 - HG2 ARG 103 lone 1 53 - 2 - HZ PHE 47 - HG2 ARG 423 lone 1 81 - 1 - HZ PHE 47 - HG2 ARG 123 lone 1 81 - 1 - Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 2 out of 12 assignments used, quality = 0.91: H LEU 87 + HG LEU 386 OK 73 100 - 74 - 3082/2.1=16, 3084/3.0=14...(18) H LEU 87 + HG LEU 86 OK 67 100 - 67 - 3084/3.0=19, 3082/2.1=14...(16) H LEU 87 - HG2 ARG 403 poor 7 65 - 11 - 375/3.9=2, 1962/2.5=1...(4) H LEU 87 - HG2 ARG 103 poor 7 65 - 10 - 375/3.9=2, 1962/2.5=1...(4) H LEU 87 - HG2 ARG 423 lone 5 90 - 5 - H LEU 87 - HG2 ARG 123 lone 5 90 - 5 - H ARG 46 - HG LEU 386 lone 3 63 - 5 - H ARG 46 - HG LEU 86 lone 3 63 - 5 - H ARG 46 - HG2 ARG 403 lone 3 34 - 9 - 1962/2.5=2 H ARG 46 - HG2 ARG 103 lone 3 34 - 8 - 1962/2.5=2 H ARG 46 - HG2 ARG 423 lone 0 51 - 1 - H ARG 46 - HG2 ARG 123 lone 0 51 - 1 - Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 3 out of 12 assignments used, quality = 0.97: H LEU 86 + QD2 LEU 86 OK 82 100 - 82 - 4.3=57, 1099/2.1=16...(13) H LEU 86 + QD2 LEU 386 OK 71 100 - 71 - 1099/2.1=14, 1098=10...(23) HD1 TRP 72 + QD2 LEU 386 OK 42 90 - 47 - 225/2.1=13, 224=8...(11) HD1 TRP 72 - QD2 LEU 86 OK 42 90 - 46 - 225/2.1=13, 224=8...(11) HZ PHE 47 - QD2 LEU 386 OK 18 95 - 19 - 296/2.1=3, 3080/2.1=2...(8) HZ PHE 47 - QD2 LEU 86 OK 18 95 - 19 - 296/2.1=3, 3080/2.1=2...(8) HZ PHE 47 - QD2 LEU 422 lone 3 69 - 4 - ~3994=1 HZ PHE 47 - QD2 LEU 122 lone 3 69 - 4 - ~3994=1 H LEU 86 - QD2 LEU 122 lone 2 78 - 3 - H LEU 86 - QD2 LEU 422 lone 2 78 - 3 - HD1 TRP 72 - QD2 LEU 422 lone 1 65 - 1 - HD1 TRP 72 - QD2 LEU 122 lone 1 65 - 1 - Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 4 out of 24 assignments used, quality = 0.92: HZ2 TRP 72 + QD2 LEU 386 OK 56 93 - 60 - 194/2.1=16, 193=9...(15) HZ2 TRP 72 + QD2 LEU 86 OK 56 93 - 60 - 194/2.1=15, 193=9...(15) HH2 TRP 72 + QD2 LEU 386 OK 37 85 - 44 - ~194=10, 2.5/193=7...(13) HH2 TRP 72 + QD2 LEU 86 OK 37 85 - 44 - ~194=10, 2.5/193=7...(13) QE PHE 47 - QD2 LEU 386 OK 21 97 - 22 - 315/3.1=3, 2.2/3077=3...(11) QE PHE 47 - QD2 LEU 86 OK 21 97 - 22 - 315/3.1=3, 2.2/3077=3...(11) H ARG 103 - QD2 LEU 386 OK 20 78 - 26 - 3.0/827=3, 3.8/3543=2...(13) H ARG 103 - QD2 LEU 86 OK 20 78 - 25 - 3.0/827=3, 3.8/3543=2...(13) H ARG 103 - QD2 LEU 422 OK 11 54 - 20 - 3994/2.1=5, ~4004=2...(6) H ARG 103 - QD2 LEU 122 OK 11 54 - 20 - 3994/2.1=5, ~4004=2...(6) H GLU 67 - QD2 LEU 386 lone 9 98 - 9 - 954/3.1=1 H GLU 67 - QD2 LEU 86 lone 9 98 - 9 - 954/3.1=1 H ILE 100 - QD2 LEU 422 poor 8 63 - 13 - 3994/2.1=3, ~4005=2, 237/3.1=1 QE PHE 47 - QD2 LEU 422 poor 8 73 - 11 - 3994/2.1=2, 92/3.9=2...(4) H ILE 100 - QD2 LEU 122 poor 8 63 - 13 - 3994/2.1=3, ~4005=2, 237/3.1=1 QE PHE 47 - QD2 LEU 122 poor 8 73 - 11 - 3994/2.1=2, 92/3.9=2...(4) H ILE 100 - QD2 LEU 386 lone 7 89 - 8 - H ILE 100 - QD2 LEU 86 lone 7 89 - 8 - H GLU 67 - QD2 LEU 422 lone 7 74 - 9 - 953/3.1=2, 3994/2.1=1, 952/3.1=1 H GLU 67 - QD2 LEU 122 lone 7 74 - 9 - 953/3.1=1, 3994/2.1=1, 952/3.1=1 HZ2 TRP 72 - QD2 LEU 422 lone 2 68 - 2 - HZ2 TRP 72 - QD2 LEU 122 lone 2 68 - 2 - HH2 TRP 72 - QD2 LEU 422 lone 1 60 - 2 - HH2 TRP 72 - QD2 LEU 122 lone 1 60 - 2 - Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 6 out of 20 assignments used, quality = 0.59: H LEU 73 + QD2 LEU 386 OK 18 97 - 19 - ~2650=7, ~3061=4...(4) H LEU 73 + QD2 LEU 86 OK 18 97 - 19 - ~2650=6, ~3061=4...(4) H ARG 78 + QD2 LEU 86 OK 12 73 - 17 - 4.6/3997=5, 1027=2...(6) H ARG 78 + QD2 LEU 386 OK 12 73 - 17 - 4.6/3997=5, 1027=2...(6) H ARG 124 + QD2 LEU 422 OK 11 78 - 14 - 1337/2.1=4, 3.6/4021=2...(6) H ARG 124 + QD2 LEU 122 OK 11 78 - 14 - 1337/2.1=4, 3.6/4021=2...(6) H ARG 108 - QD2 LEU 422 poor 7 68 - 10 - 1248/2.1=2, 1250/3.1=2 H ARG 108 - QD2 LEU 122 lone 7 68 - 10 - 1248/2.1=2, 1250/3.1=2 H ARG 108 - QD2 LEU 386 lone 7 93 - 7 - H ARG 108 - QD2 LEU 86 lone 7 93 - 7 - H ARG 124 - QD2 LEU 386 lone 4 100 - 4 - H ARG 124 - QD2 LEU 86 lone 4 100 - 3 - H LEU 73 - QD2 LEU 422 lone 2 72 - 3 - H LEU 73 - QD2 LEU 122 lone 2 72 - 3 - H ARG 78 - QD2 LEU 122 lone 1 50 - 2 - 4.6/3997=1 H ARG 78 - QD2 LEU 422 lone 1 50 - 2 - 4.6/3997=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 422 lone 0 48 - 0 - H CYS 49 - QD2 LEU 122 lone 0 48 - 0 - Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 4 out of 6 assignments used, quality = 0.99: H LEU 86 + QD1 LEU 86 OK 85 100 - 85 - 4.3=64, 3077/2.1=10...(19) H LEU 86 + QD1 LEU 386 OK 76 100 - 76 - 1099=21, 4.0/343=9...(24) HD1 TRP 72 + QD1 LEU 386 OK 49 90 - 55 - 225=18, 2.6/260=10...(13) HD1 TRP 72 + QD1 LEU 86 OK 49 90 - 55 - 225=18, 2.6/260=10...(13) HZ PHE 47 - QD1 LEU 386 OK 17 95 - 18 - 296/2.1=3, 3077/2.1=2...(9) HZ PHE 47 - QD1 LEU 86 OK 17 95 - 18 - 296/2.1=3, 3077/2.1=2...(9) Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 3 out of 10 assignments used, quality = 0.94: HZ2 TRP 72 + QD1 LEU 386 OK 72 98 - 73 - 194=16, 2.8/260=15...(21) HZ2 TRP 72 + QD1 LEU 86 OK 71 98 - 73 - 194=16, 2.8/260=15...(21) H ARG 103 + QD1 LEU 386 OK 28 100 - 28 - 3.0/825=4, 5.3/3061=3...(12) H ARG 103 - QD1 LEU 86 OK 27 100 - 28 - 3.0/825=4, 5.3/3061=3...(12) H TRP 72 - QD1 LEU 386 OK 25 97 - 26 - 5.8/225=9, 7.6/260=5...(5) H TRP 72 - QD1 LEU 86 OK 25 97 - 26 - 5.8/225=9, 7.6/260=5...(5) QE PHE 47 - QD1 LEU 386 OK 23 95 - 24 - 315/3.1=4, ~296=3...(11) QE PHE 47 - QD1 LEU 86 OK 23 95 - 24 - 315/3.1=4, ~296=3...(11) H ILE 100 - QD1 LEU 86 lone 8 99 - 8 - H ILE 100 - QD1 LEU 386 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 = 0.94: H LEU 87 + QD1 LEU 386 OK 80 100 - 80 - 3076/2.1=17, 3084/3.1=15...(14) H LEU 87 + QD1 LEU 86 OK 71 100 - 71 - 3084/3.1=21, 359/4.3=17...(14) H ARG 46 - QD1 LEU 86 lone 4 63 - 7 - H ARG 46 - QD1 LEU 386 lone 4 63 - 7 - 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 - 4.3=100 H LEU 87 + HB3 LEU 386 OK 77 100 - 77 - 3084/1.8=17, 359/4.0=15...(21) H ARG 46 - HB3 LEU 386 lone 4 63 - 7 - 3084/1.8=1 H ARG 46 - HB3 LEU 86 lone 4 63 - 7 - 3084/1.8=1 Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.99: H LEU 87 + HB2 LEU 86 OK 95 100 - 95 - 4.3=90, 359/4.0=14...(13) H LEU 87 + HB2 LEU 386 OK 70 100 - 70 - 3083/1.8=14, 359/4.0=14...(16) H ARG 46 - HB2 LEU 386 lone 4 63 - 7 - H ARG 46 - HB2 LEU 86 lone 4 63 - 7 - Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 4 out of 20 assignments used, quality = 0.91: H ARG 103 + HA ARG 103 OK 69 69 - 100 - 3.0=100 HZ2 TRP 72 + HA LEU 86 OK 36 98 - 37 - 194/4.0=8, 191/2.9=7...(13) HZ2 TRP 72 + HA LEU 386 OK 36 98 - 37 - 194/4.0=8, 191/3.0=7...(13) H ARG 103 + HA ARG 403 OK 28 69 - 41 - 3568/3.0=5, 3.8/446=4...(19) H ARG 103 - HA LEU 386 OK 16 100 - 16 - 3.8/446=2, 3.8/3541=2...(4) H ARG 103 - HA LEU 86 OK 15 100 - 15 - 3.8/446=2, 3.8/3541=2 H ILE 100 - HA ARG 403 OK 15 67 - 23 - 3568/3.0=3, 486/3.6=3...(9) H ILE 100 - HA ARG 103 OK 15 67 - 22 - 3568/3.0=3, 486/3.6=3...(9) QE PHE 47 - HA LEU 86 OK 11 95 - 11 - 315/2.9=2, 2.2/3086=2 QE PHE 47 - HA LEU 386 OK 11 95 - 11 - 315/3.0=2, 2.2/3086=2 H TRP 72 - HA LEU 386 lone 5 97 - 5 - 3081/4.0=1, 5.8/3086=1 H TRP 72 - HA LEU 86 lone 5 97 - 5 - 3081/4.0=1, 5.8/3086=1 QE PHE 47 - HA ARG 403 lone 5 61 - 7 - 486/3.6=1, 313/3.0=1 H ILE 100 - HA LEU 386 lone 4 99 - 4 - H ILE 100 - HA LEU 86 lone 4 99 - 4 - QE PHE 47 - HA ARG 103 lone 4 61 - 7 - 486/3.6=1, 313/3.0=1 HZ2 TRP 72 - HA ARG 403 lone 4 65 - 6 - H TRP 72 - HA ARG 403 lone 4 64 - 6 - 4.6/220=2 HZ2 TRP 72 - HA ARG 103 lone 4 65 - 6 - H TRP 72 - HA ARG 103 lone 4 64 - 6 - 4.6/220=2 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 77 100 - 77 - 359/3.6=15, 378=14...(21) HD1 TRP 72 - HA LEU 386 OK 38 90 - 42 - 225/4.0=11, 224/4.0=6...(11) HD1 TRP 72 - HA LEU 86 OK 37 90 - 42 - 225/4.0=11, 224/4.0=6...(11) HZ PHE 47 - HA LEU 386 OK 21 95 - 22 - 363/3.6=3, 3071/3.0=2...(10) HZ PHE 47 - HA LEU 86 OK 21 95 - 22 - 363/3.6=3, 3071/2.9=2...(10) H LEU 86 - HA ARG 403 OK 17 69 - 25 - 378=4, 1094/3.0=3...(10) H LEU 86 - HA ARG 103 OK 17 69 - 25 - 378=3, 1094/3.0=3...(9) HZ PHE 47 - HA ARG 403 lone 3 61 - 5 - HZ PHE 47 - HA ARG 103 lone 3 61 - 5 - HD1 TRP 72 - HA ARG 403 lone 3 57 - 4 - HD1 TRP 72 - HA ARG 103 lone 3 57 - 4 - Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.37 A): 4 out of 20 assignments used, quality = 0.57: H GLU 90 + HA LEU 386 OK 22 73 - 31 - 408=9, 4.3/1886=6...(6) H GLU 90 + HA LEU 86 OK 22 73 - 30 - 408=9, 4.3/1886=6...(6) H VAL 77 + HA LEU 386 OK 16 97 - 16 - 303=3, 4.0/1736=3...(6) H VAL 77 + HA LEU 86 OK 16 97 - 16 - 303=3, 4.0/1736=3...(6) H VAL 77 - HA ARG 403 lone 5 64 - 7 - 303=1, 4.0/1736=1 H VAL 77 - HA ARG 103 lone 5 64 - 7 - 303=1 H GLU 90 - HA ARG 403 lone 4 43 - 9 - 408=3, 4.3/1886=1 H GLU 90 - HA ARG 103 lone 4 43 - 8 - 408=3, 4.3/1886=1 H ALA 117 - HA LEU 386 lone 3 97 - 4 - H ALA 117 - HA LEU 86 lone 3 97 - 4 - H GLY 94 - HA LEU 86 lone 2 100 - 2 - H GLY 94 - HA LEU 386 lone 2 100 - 2 - H ALA 117 - HA ARG 403 lone 2 63 - 3 - H ALA 117 - HA ARG 103 lone 2 63 - 3 - H ALA 61 - HA ARG 103 lone 1 54 - 3 - ~1668=1 H ALA 61 - HA ARG 403 lone 1 54 - 3 - ~1668=1 H ALA 61 - HA LEU 86 lone 1 87 - 1 - H ALA 61 - HA LEU 386 lone 1 87 - 1 - H GLY 94 - HA ARG 403 lone 1 68 - 1 - H GLY 94 - HA ARG 103 lone 1 68 - 1 - Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 4 out of 28 assignments used, quality = 0.66: H LEU 89 + HA LEU 386 OK 34 97 - 35 - 366/3.6=9, 4.0/1886=7...(9) H LEU 89 + HA LEU 86 OK 33 97 - 34 - 366/3.6=8, 4.0/1886=7...(9) H SER 79 + HA LEU 86 OK 13 78 - 16 - 3997/4.0=6, 324/3.6=4...(4) H SER 79 + HA LEU 386 OK 12 78 - 16 - 3997/4.0=5, 324/3.6=4...(4) H GLN 101 - HA ARG 403 poor 9 47 - 20 - 231/3.0=4, ~244=3...(6) H GLN 101 - HA ARG 103 poor 9 47 - 19 - 231/3.0=4, ~244=3...(5) H ALA 116 - HA LEU 386 lone 5 95 - 5 - 366/3.6=1 H LEU 68 - HA LEU 386 lone 5 99 - 5 - 366/3.6=1 H ALA 116 - HA LEU 86 lone 5 95 - 5 - 366/3.6=1 H LEU 68 - HA LEU 86 lone 5 99 - 5 - 366/3.6=1 H LEU 89 - HA ARG 403 lone 5 63 - 8 - 4.6/408=2, 4.0/1886=1 H LEU 89 - HA ARG 103 lone 5 63 - 7 - 4.6/408=2, 4.0/1886=1 H GLN 101 - HA LEU 386 lone 4 78 - 5 - H GLN 101 - HA LEU 86 lone 4 78 - 5 - H ALA 116 - HA ARG 403 lone 2 61 - 4 - H ALA 116 - HA ARG 103 lone 2 61 - 3 - H LEU 68 - HA ARG 403 lone 2 67 - 3 - H LEU 68 - HA ARG 103 lone 2 67 - 3 - H GLN 59 - HA LEU 86 lone 2 60 - 3 - H GLN 59 - HA LEU 386 lone 2 60 - 3 - H SER 79 - HA ARG 403 lone 2 47 - 3 - H SER 79 - HA ARG 103 lone 2 47 - 3 - H GLY 127 - HA LEU 386 lone 1 60 - 1 - H GLY 127 - HA LEU 86 lone 1 60 - 1 - H GLN 59 - HA ARG 403 lone 1 34 - 2 - H GLN 59 - HA ARG 103 lone 1 34 - 2 - H GLY 127 - HA ARG 403 lone 0 34 - 1 - H GLY 127 - HA ARG 103 lone 0 34 - 1 - Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 4 out of 4 assignments used, quality = 0.85: HZ3 TRP 72 + QD2 LEU 387 OK 38 78 - 49 - 2.4/3090=13, 215=12...(11) HZ3 TRP 72 + QD2 LEU 87 OK 38 78 - 49 - 2.4/3090=13, 215=12...(11) HE3 TRP 72 + QD2 LEU 387 OK 37 99 - 38 - 2.5/215=10, 3094/2.1=8...(9) HE3 TRP 72 + QD2 LEU 87 OK 37 99 - 37 - 2.5/215=10, 3094/2.1=8...(9) Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 4 out of 6 assignments used, quality = 0.82: HH2 TRP 72 + QD2 LEU 387 OK 51 100 - 51 - 204=17, 2.4/215=8...(12) HH2 TRP 72 + QD2 LEU 87 OK 50 100 - 50 - 204=17, 2.4/215=8...(11) QE PHE 47 + QD2 LEU 387 OK 15 65 - 22 - ~8274=3, ~288=3...(10) QE PHE 47 + QD2 LEU 87 OK 14 65 - 22 - ~8274=3, ~288=3...(10) H GLU 67 - QD2 LEU 87 lone 7 99 - 7 - 5.0/8225=2 H GLU 67 - QD2 LEU 387 lone 7 99 - 7 - 5.0/8225=2 Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 3.60 A): 2 out of 2 assignments used, quality = 0.94: H LEU 87 + QD2 LEU 387 OK 77 97 - 80 - 1106=16, 3100/2.1=15...(25) H LEU 87 + QD2 LEU 87 OK 75 97 - 78 - 4.7=45, 3100/2.1=14...(17) Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 4 out of 10 assignments used, quality = 0.55: H GLU 90 + QD2 LEU 387 OK 23 100 - 24 - 407/4.1=11, 405/3093=3...(5) H GLU 90 + QD2 LEU 87 OK 22 100 - 22 - 407/4.0=10, 405/3093=3...(5) H ALA 63 + QD2 LEU 387 OK 13 93 - 14 - 3.6/8226=4, 906/2.1=4 H ALA 63 + QD2 LEU 87 OK 12 93 - 13 - 3.6/8226=4, 906/2.1=3 H ALA 117 - QD2 LEU 387 lone 3 87 - 3 - H ALA 117 - QD2 LEU 87 lone 3 87 - 3 - H HIS 51 - QD2 LEU 387 lone 2 89 - 2 - H HIS 51 - QD2 LEU 87 lone 2 89 - 2 - H THR 56 - QD2 LEU 387 lone 1 68 - 1 - H THR 56 - QD2 LEU 87 lone 1 68 - 1 - Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 2 out of 2 assignments used, quality = 0.92: H VAL 88 + QD2 LEU 387 OK 75 97 - 77 - 3098/2.1=19, 3102/2.1=16...(18) H VAL 88 + QD2 LEU 87 OK 65 97 - 67 - 3098/2.1=16, 3.6/847=15...(18) Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 2 out of 2 assignments used, quality = 0.48: HE3 TRP 72 + QD1 LEU 387 OK 28 57 - 49 - 8228/2.1=19, ~215=9...(10) HE3 TRP 72 + QD1 LEU 87 OK 28 57 - 49 - 8228/2.1=19, ~215=9...(10) Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 4 out of 10 assignments used, quality = 0.96: HH2 TRP 72 + QD1 LEU 387 OK 67 97 - 68 - 3090/2.1=16, 205=14...(17) HH2 TRP 72 + QD1 LEU 87 OK 66 97 - 68 - 3090/2.1=16, 205=14...(17) HZ2 TRP 72 + QD1 LEU 387 OK 44 76 - 59 - 2.5/205=11, 5.0/3094=10...(16) HZ2 TRP 72 + QD1 LEU 87 OK 44 76 - 58 - 2.5/205=11, 5.0/3094=10...(14) QE PHE 47 - QD1 LEU 387 OK 36 85 - 43 - 2.2/8274=9, 314/3.1=5...(11) QE PHE 47 - QD1 LEU 87 OK 36 85 - 42 - 2.2/8274=9, 314/3.1=5...(11) H GLU 67 - QD1 LEU 387 OK 13 100 - 13 - 3090/2.1=2, 957=1...(4) H GLU 67 - QD1 LEU 87 OK 13 100 - 13 - 3090/2.1=2, 957=1...(4) H ILE 100 - QD1 LEU 387 lone 4 68 - 6 - 5.0/2724=1 H ILE 100 - QD1 LEU 87 lone 4 68 - 6 - 5.0/2724=1 Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 2 out of 4 assignments used, quality = 0.97: H LEU 87 + QD1 LEU 87 OK 84 100 - 84 - 4.7=54, 3091/2.1=18...(20) H LEU 87 + QD1 LEU 387 OK 83 100 - 83 - 3091/2.1=18, 3100/2.1=17...(26) H ARG 46 - QD1 LEU 387 lone 5 60 - 9 - 3.6/3123=2, 4.6/690=1 H ARG 46 - QD1 LEU 87 lone 5 60 - 9 - 3.6/3123=2 Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 2 out of 10 assignments used, quality = 0.77: H LEU 84 + QD1 LEU 387 OK 52 89 - 59 - 3.0/3123=11, 3.2/3117=8...(18) H LEU 84 + QD1 LEU 87 OK 51 89 - 58 - 3.0/3123=11, 3.2/3117=7...(18) H ARG 108 - QD1 LEU 387 lone 9 93 - 10 - 1246/3.1=5 H ARG 108 - QD1 LEU 87 lone 9 93 - 10 - 1246/3.1=5 H ARG 78 - QD1 LEU 387 lone 7 100 - 7 - H ARG 78 - QD1 LEU 87 lone 7 100 - 7 - H CYS 49 - QD1 LEU 387 lone 7 100 - 7 - 4.6/748=1 H CYS 49 - QD1 LEU 87 lone 7 100 - 7 - 4.6/748=1 H ARG 124 - QD1 LEU 387 lone 2 60 - 3 - H ARG 124 - QD1 LEU 87 lone 2 60 - 3 - Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 2 out of 2 assignments used, quality = 0.94: H VAL 88 + QD1 LEU 387 OK 81 97 - 83 - 3093/2.1=21, 3102/2.1=17...(19) H VAL 88 + QD1 LEU 87 OK 69 97 - 71 - 3093/2.1=18, 3102/2.1=15...(19) Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.34 A): 4 out of 6 assignments used, quality = 0.93: H LEU 86 + HG LEU 387 OK 62 100 - 62 - 4.6/3100=12, 1097/2.1=11...(17) H LEU 86 + HG LEU 87 OK 55 100 - 55 - 4.6/3100=12, 1097/2.1=10...(14) HZ PHE 47 + HG LEU 387 OK 36 92 - 39 - 288/3.0=8, 296=7...(10) HZ PHE 47 + HG LEU 87 OK 35 92 - 38 - 288/3.0=8, 296=7...(11) HD1 TRP 72 - HG LEU 387 OK 22 87 - 26 - 52/4.3=4, 3103/3.0=3...(9) HD1 TRP 72 - HG LEU 87 OK 22 87 - 25 - 52/3.7=5, 227/3132=2...(9) Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 2 out of 4 assignments used, quality = 0.96: H LEU 87 + HG LEU 387 OK 81 100 - 81 - 3091/2.1=18, 3096/2.1=16...(26) H LEU 87 + HG LEU 87 OK 79 100 - 79 - 5.3=37, 3091/2.1=18...(19) H ARG 46 - HG LEU 387 lone 3 60 - 5 - 3.6/3128=2, 3096/2.1=1 H ARG 46 - HG LEU 87 lone 3 60 - 5 - 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 ALA 61 - HG LEU 387 poor 8 65 - 13 - ~1599=3, ~1606=3...(4) H ALA 61 - HG LEU 87 poor 8 65 - 12 - ~1606=3, ~1599=3...(4) H GLU 114 - HG LEU 387 lone 5 95 - 5 - 1279/2.1=3 H GLU 114 - HG LEU 87 lone 5 95 - 5 - 1279/2.1=3 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 387 lone 1 89 - 1 - H LEU 118 - HG LEU 87 lone 1 89 - 1 - Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.00 A): 2 out of 2 assignments used, quality = 0.95: H VAL 88 + HG LEU 387 OK 82 97 - 85 - 3093/2.1=24, 3098/2.1=23...(18) H VAL 88 + HG LEU 87 OK 72 97 - 74 - 3093/2.1=20, 3098/2.1=20...(17) Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.97 A): 4 out of 6 assignments used, quality = 0.96: H LEU 86 + HB3 LEU 387 OK 67 100 - 67 - 359/4.0=18, 1092/1.8=15...(10) H LEU 86 + HB3 LEU 87 OK 60 100 - 60 - 359/3.9=19, 362/4.2=15...(9) HZ PHE 47 + HB3 LEU 387 OK 47 92 - 51 - 321/4.6=12, 288=11...(11) HZ PHE 47 + HB3 LEU 87 OK 46 92 - 50 - 321/4.2=13, 288=11...(11) HD1 TRP 72 - HB3 LEU 387 OK 27 87 - 31 - 52/3.0=7, ~250=6...(9) HD1 TRP 72 - HB3 LEU 87 OK 26 87 - 30 - 52/3.0=7, ~250=6...(9) 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 - 4.2=100 H VAL 88 + HB3 LEU 387 OK 77 100 - 77 - 3107/1.8=18, 3093/3.1=17...(14) Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 4.79 A): 4 out of 6 assignments used, quality = 0.96: H LEU 86 + HB2 LEU 387 OK 71 96 - 75 - 359/4.0=16, 1092=15...(18) H LEU 86 + HB2 LEU 87 OK 66 96 - 70 - 359/3.9=18, 1092=13...(18) HZ PHE 47 + HB2 LEU 387 OK 37 78 - 48 - 321/4.6=10, 288/1.8=9...(12) HZ PHE 47 + HB2 LEU 87 OK 37 78 - 47 - 321/4.2=10, 288/1.8=9...(12) HD1 TRP 72 - HB2 LEU 387 OK 20 71 - 29 - 52/3.0=6, ~250=6...(8) HD1 TRP 72 - HB2 LEU 87 OK 20 71 - 28 - 52/3.0=6, ~250=5...(8) Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.99: H LEU 87 + HB2 LEU 87 OK 97 97 - 100 - 3.9=100 H LEU 87 + HB2 LEU 387 OK 85 97 - 88 - 3091/3.1=17, 3108/1.8=17...(26) 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 100 100 - 100 - 4.2=100 H VAL 88 + HB2 LEU 387 OK 80 100 - 80 - 3104/1.8=16, 3093/3.1=16...(19) 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 - 3.9=100 H LEU 87 + HB3 LEU 387 OK 79 97 - 81 - 3106/1.8=18, 3091/3.1=17...(18) 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 55 100 - 55 - 3116=10, 2.1/3127=5...(24) QD1 LEU 84 - QD2 LEU 387 OK 29 100 - 29 - 2.3/3114=4, 3126/2.1=3...(15) QD1 LEU 84 - QD2 LEU 87 OK 29 100 - 29 - 2.3/3114=4, 3126/2.1=3...(15) QD1 LEU 65 - QD2 LEU 387 OK 12 96 - 13 - 2362=2, 2.1/2372=1 QD1 LEU 65 - QD2 LEU 87 OK 12 96 - 12 - 2362=2, 2.1/2372=1 QD2 LEU 89 - QD2 LEU 387 lone 10 100 - 10 - 4.8/3092=2, 2.1/8229=1, ~3129=1 QD2 LEU 89 - QD2 LEU 87 lone 9 100 - 9 - 4.8/3092=1, 2.1/8229=1, ~3129=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 3 95 - 3 - ?HB3 LEU 73 - QD2 LEU 87 lone 3 95 - 3 - Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.13 A): 4 out of 8 assignments used, quality = 0.92: QD1 LEU 73 + QD2 LEU 387 OK 65 99 - 66 - 2.1/3134=14, 3115/2.1=13...(15) QD1 LEU 73 + QD2 LEU 87 OK 65 99 - 65 - 2.1/3134=14, 3115/2.1=12...(15) QD2 LEU 62 + QD2 LEU 387 OK 18 96 - 19 - 3115/2.1=4, 3125/2.1=2...(6) QD2 LEU 62 + QD2 LEU 87 OK 17 96 - 18 - 3115/2.1=3, 3125/2.1=2...(6) HB3 ARG 44 - QD2 LEU 387 lone 5 81 - 7 - 3115/2.1=1 HB3 ARG 44 - QD2 LEU 87 lone 5 81 - 6 - 3115/2.1=1 ?HB3 LEU 73 - QD2 LEU 387 lone 0 39 - 1 - ?HB3 LEU 73 - QD2 LEU 87 lone 0 39 - 0 - 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 62 100 - 62 - 2.1/3116=9, 3127=9...(22) HG LEU 84 - QD2 LEU 387 OK 29 92 - 32 - 2.5/3114=5, 2.1/3109=4...(16) HG LEU 84 - QD2 LEU 87 OK 29 92 - 31 - 2.5/3114=5, 2.1/3109=4...(15) HG LEU 86 - QD2 LEU 387 OK 26 100 - 26 - 3076/4.7=4, 5.3/1097=3...(11) HG LEU 86 - QD2 LEU 87 OK 24 100 - 24 - 3076/4.7=3, ~3049=2...(10) HG3 PRO 112 - QD2 LEU 87 poor 9 87 - 11 - 3776/2.1=2, 2.3/8226=2 HG3 PRO 112 - QD2 LEU 387 poor 9 87 - 11 - 2.3/8226=2, 3776/2.1=2 HB ILE 100 - QD2 LEU 387 lone 5 97 - 5 - HB ILE 100 - QD2 LEU 87 lone 5 97 - 5 - HB3 GLU 41 - QD2 LEU 387 lone 5 99 - 5 - HB3 GLU 41 - QD2 LEU 87 lone 5 99 - 4 - HB3 ARG 74 - QD2 LEU 387 lone 3 99 - 3 - HB3 ARG 74 - QD2 LEU 87 lone 3 99 - 3 - HG2 ARG 123 - QD2 LEU 387 lone 2 87 - 2 - HG2 ARG 123 - QD2 LEU 87 lone 2 87 - 2 - QB ARG 48 - QD2 LEU 387 lone 1 81 - 2 - QB ARG 48 - QD2 LEU 87 lone 1 81 - 2 - HG2 ARG 103 - QD2 LEU 387 lone 1 60 - 2 - HG2 ARG 103 - QD2 LEU 87 lone 1 60 - 2 - 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 80 100 - 80 - 3.0/847=12, 354=12...(30) HB VAL 88 - QD2 LEU 387 OK 22 100 - 22 - 3.9/3093=9, 3122/2.1=3...(7) HB VAL 88 - QD2 LEU 87 OK 20 100 - 20 - 3.9/3093=8, 3122/2.1=3...(6) HG2 GLU 41 - QD2 LEU 387 lone 4 97 - 4 - HG2 GLU 41 - QD2 LEU 87 lone 4 97 - 4 - HB2 PRO 126 - QD2 LEU 387 lone 2 93 - 2 - HB2 PRO 126 - QD2 LEU 87 lone 2 93 - 2 - QG GLU 99 - QD2 LEU 387 lone 2 96 - 2 - QG GLU 99 - QD2 LEU 87 lone 2 96 - 2 - HG3 GLU 60 - QD2 LEU 387 lone 1 63 - 1 - HG3 GLU 60 - QD2 LEU 87 lone 1 63 - 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 387 lone 1 65 - 1 - QB GLN 107 - QD2 LEU 87 lone 1 65 - 1 - Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 9 out of 30 assignments used, quality = 0.93: QB LEU 84 + QD2 LEU 387 OK 49 100 - 49 - 3117/2.1=5, 3011/4.7=5...(24) QB LEU 84 + QD2 LEU 87 OK 48 100 - 48 - 3117/2.1=5, 3011/4.7=5...(23) HB2 LEU 86 + QD2 LEU 387 OK 28 98 - 28 - 4.3/3091=7, 3084/4.7=4...(9) HB2 LEU 86 + QD2 LEU 87 OK 24 98 - 25 - 4.3/3091=7, 4.0/1097=3...(8) HB2 LEU 62 + QD2 LEU 387 OK 15 100 - 15 - 3.1/3110=2, 3.0/8226=2...(6) HB2 LEU 62 + QD2 LEU 87 OK 15 100 - 15 - 3.1/3110=2, 3.0/8226=2...(5) QE MET 83 + QD2 LEU 387 OK 13 87 - 14 - 1636/2.1=3, 2937/3134=2...(4) QE MET 83 + QD2 LEU 87 OK 12 87 - 14 - 1636/2.1=3, 2937/3134=2...(4) HB2 LEU 45 + QD2 LEU 387 OK 10 100 - 10 - 3.0/3124=1, 3117/2.1=1 HB2 LEU 45 - QD2 LEU 87 lone 10 100 - 10 - 3.0/3124=1, 3117/2.1=1 HG LEU 89 - QD2 LEU 387 lone 6 73 - 8 - 2.1/8229=2, 2.1/3109=1 HG LEU 89 - QD2 LEU 87 lone 6 73 - 8 - 2.1/8229=2, 2.1/3109=1 HG2 ARG 70 - QD2 LEU 387 lone 5 97 - 5 - 2574/2.1=1 HG2 ARG 70 - QD2 LEU 87 lone 4 97 - 5 - 2574/2.1=1 QD LYS 80 - QD2 LEU 387 lone 4 93 - 4 - QD LYS 80 - QD2 LEU 87 lone 4 93 - 4 - HG2 ARG 78 - QD2 LEU 387 lone 2 95 - 2 - HG2 ARG 78 - QD2 LEU 87 lone 2 95 - 2 - HB2 ARG 108 - QD2 LEU 387 lone 2 99 - 2 - HB2 ARG 108 - QD2 LEU 87 lone 2 99 - 2 - HG3 ARG 123 - QD2 LEU 387 lone 2 100 - 2 - HG3 ARG 123 - QD2 LEU 87 lone 2 100 - 2 - HG3 ARG 103 - QD2 LEU 387 lone 1 96 - 1 - HG3 ARG 103 - QD2 LEU 87 lone 1 96 - 1 - QB ARG 48 - QD2 LEU 387 lone 1 65 - 2 - QB ARG 48 - QD2 LEU 87 lone 1 65 - 2 - HG3 PRO 109 - QD2 LEU 387 lone 1 99 - 1 - HG3 PRO 109 - QD2 LEU 87 lone 1 99 - 1 - ?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 = 0.86: QD1 LEU 73 + QD1 LEU 387 OK 56 99 - 57 - 3110/2.1=10, 2.1/3133=10...(14) QD1 LEU 73 + QD1 LEU 87 OK 55 99 - 56 - 3110/2.1=10, 2.1/3133=10...(13) QD2 LEU 62 + QD1 LEU 387 OK 16 96 - 17 - 3110/2.1=3, 3125/2.1=2...(5) QD2 LEU 62 + QD1 LEU 87 OK 16 96 - 16 - 3110/2.1=3, 3125/2.1=1...(5) HB3 ARG 44 - QD1 LEU 387 lone 5 81 - 6 - HB3 ARG 44 - QD1 LEU 87 lone 5 81 - 6 - ?HB3 LEU 73 - QD1 LEU 387 lone 0 39 - 0 - ?HB3 LEU 73 - QD1 LEU 87 lone 0 39 - 0 - 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 64 100 - 64 - 3109=10, 3127/2.1=7...(26) ?HB3 LEU 73 - QD1 LEU 387 OK 16 100 - 16 - 1933=3, 3127/2.1=2...(7) ?HB3 LEU 73 - QD1 LEU 87 OK 16 100 - 16 - 1933=3, 3127/2.1=2...(7) HG LEU 65 - QD1 LEU 387 poor 9 63 - 15 - 2.1/2373=2 HG LEU 65 - QD1 LEU 87 poor 9 63 - 15 - 2.1/2373=2 QG2 VAL 119 - QD1 LEU 387 lone 2 78 - 2 - QG2 VAL 119 - QD1 LEU 87 lone 1 78 - 2 - Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 5 out of 30 assignments used, quality = 0.90: QB LEU 84 + QD1 LEU 387 OK 54 100 - 54 - 322=7, 2.5/3123=7...(23) QB LEU 84 + QD1 LEU 87 OK 53 100 - 53 - 322=7, 2.5/3123=7...(21) HB2 LEU 86 + QD1 LEU 387 OK 27 98 - 27 - 4.3/3096=6, 3084/4.7=4...(7) HB2 LEU 86 + QD1 LEU 87 OK 23 98 - 23 - 4.3/3096=6, 3.1/3049=4...(6) QE MET 83 + QD1 LEU 387 OK 17 87 - 20 - 1636=4, 2937/3133=2...(9) QE MET 83 - QD1 LEU 87 OK 17 87 - 19 - 1636=4, 2937/3133=2...(9) HB2 LEU 62 - QD1 LEU 387 OK 16 100 - 16 - 3.1/3115=3, 3114/2.1=2...(6) HB2 LEU 62 - QD1 LEU 87 OK 16 100 - 16 - 3.1/3115=3, 3114/2.1=2...(5) HB2 LEU 45 - QD1 LEU 387 OK 12 100 - 12 - 3.0/3123=2, 1.8/1946=1 HB2 LEU 45 - QD1 LEU 87 OK 11 100 - 11 - 3.0/3123=2, 1.8/1946=1 HG2 ARG 70 - QD1 LEU 387 lone 8 97 - 8 - 2574=2, 1.8/2572=1 HG2 ARG 70 - QD1 LEU 87 lone 8 97 - 8 - 2574=2, 1.8/2572=1 HG LEU 89 - QD1 LEU 387 lone 6 73 - 9 - 3174=1, ~8229=1 HG LEU 89 - QD1 LEU 87 lone 6 73 - 8 - 3174=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 3 95 - 3 - HG2 ARG 78 - QD1 LEU 87 lone 3 95 - 3 - HB2 ARG 108 - QD1 LEU 387 lone 3 99 - 3 - HB2 ARG 108 - QD1 LEU 87 lone 3 99 - 3 - HG3 ARG 123 - QD1 LEU 387 lone 2 100 - 2 - HG3 ARG 123 - QD1 LEU 87 lone 2 100 - 2 - QB ARG 48 - QD1 LEU 387 lone 1 65 - 2 - QB ARG 48 - QD1 LEU 87 lone 1 65 - 2 - HG3 PRO 109 - QD1 LEU 387 lone 1 99 - 1 - HG3 PRO 109 - QD1 LEU 87 lone 1 99 - 1 - HG3 ARG 103 - QD1 LEU 387 lone 1 96 - 1 - HG3 ARG 103 - QD1 LEU 87 lone 1 96 - 1 - ?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 65 100 - 66 - 2.1/3116=10, 3126=10...(24) HG LEU 84 - QD1 LEU 387 OK 33 92 - 36 - 2992=6, 3.7/3123=5...(17) HG LEU 84 - QD1 LEU 87 OK 32 92 - 35 - 2992=6, 3.7/3123=5...(17) HG LEU 86 - QD1 LEU 387 OK 25 100 - 25 - 2.1/3049=6, 3076/4.7=4...(11) HG LEU 86 - QD1 LEU 87 OK 23 100 - 23 - 2.1/3049=5, 3076/4.7=4...(8) HG3 PRO 112 - QD1 LEU 87 OK 12 87 - 14 - 3776=2, 2.3/3793=1...(5) HG3 PRO 112 - QD1 LEU 387 OK 12 87 - 14 - 3776=2, 2.3/3793=1...(5) HB ILE 100 - QD1 LEU 387 lone 6 97 - 6 - 3.2/2724=1 HB ILE 100 - QD1 LEU 87 lone 6 97 - 6 - 3.2/2724=1 HB3 ARG 74 - QD1 LEU 387 lone 5 99 - 5 - HB3 ARG 74 - QD1 LEU 87 lone 5 99 - 5 - HB3 GLU 41 - QD1 LEU 387 lone 5 99 - 5 - HB3 GLU 41 - QD1 LEU 87 lone 5 99 - 5 - QB ARG 48 - QD1 LEU 387 lone 2 81 - 2 - QB ARG 48 - QD1 LEU 87 lone 2 81 - 2 - HG2 ARG 123 - QD1 LEU 387 lone 2 87 - 2 - HG2 ARG 123 - QD1 LEU 87 lone 2 87 - 2 - HB3 ARG 124 - QD1 LEU 387 lone 1 100 - 1 - HB3 ARG 124 - QD1 LEU 87 lone 1 100 - 1 - HG2 ARG 103 - QD1 LEU 387 lone 1 60 - 2 - HG2 ARG 103 - QD1 LEU 87 lone 1 60 - 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 78 99 - 79 - 3113/2.1=11, 353=10...(31) HB VAL 88 - QD1 LEU 387 OK 22 97 - 23 - 3.9/3098=8, 3113/2.1=3...(7) HB VAL 88 - QD1 LEU 87 OK 20 97 - 20 - 3.9/3098=7, 3113/2.1=3...(6) HG2 GLU 41 - QD1 LEU 387 lone 4 89 - 4 - HG2 GLU 41 - QD1 LEU 87 lone 4 89 - 4 - HB2 PRO 126 - QD1 LEU 387 lone 2 81 - 2 - QG GLU 99 - QD1 LEU 387 lone 2 100 - 2 - QG GLU 99 - QD1 LEU 87 lone 2 100 - 2 - HB2 PRO 126 - QD1 LEU 87 lone 2 81 - 2 - 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 = 0.84: HA LEU 84 + QD1 LEU 387 OK 48 100 - 48 - 318=7, 3124/2.1=6...(16) HA LEU 84 + QD1 LEU 87 OK 46 100 - 47 - 318=7, 3124/2.1=6...(15) HA LEU 45 + QD1 LEU 387 OK 14 100 - 14 - 3124/2.1=2, 750=2...(7) HA LEU 45 + QD1 LEU 87 OK 14 100 - 14 - 3124/2.1=2, 750=2...(7) HA LEU 62 + QD1 LEU 387 OK 12 81 - 15 - 4.0/3115=2, 3124/2.1=2...(6) HA LEU 62 + QD1 LEU 87 OK 11 81 - 14 - 4.0/3115=2, 3124/2.1=2...(6) HA2 GLY 94 - QD1 LEU 387 lone 9 100 - 9 - 3124/2.1=1, 4.9/1712=1 HA2 GLY 94 - QD1 LEU 87 lone 9 100 - 9 - 3124/2.1=1, 4.9/1712=1 HA3 GLY 94 - QD1 LEU 387 lone 4 63 - 7 - 4.9/1712=1 HA3 GLY 94 - QD1 LEU 87 lone 4 63 - 7 - 4.9/1712=1 HA LEU 93 - QD1 LEU 387 lone 3 99 - 3 - HA LEU 93 - QD1 LEU 87 lone 3 99 - 3 - HD3 PRO 126 - QD1 LEU 387 lone 1 63 - 1 - HD3 PRO 126 - QD1 LEU 87 lone 1 63 - 1 - Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 8 out of 14 assignments used, quality = 0.94: HA LEU 84 + QD2 LEU 387 OK 60 100 - 60 - 3123/2.1=11, 3017/4.7=9...(19) HA LEU 84 + QD2 LEU 87 OK 59 100 - 59 - 3123/2.1=11, 3017/4.7=9...(19) HA LEU 45 + QD2 LEU 387 OK 18 100 - 18 - 3123/2.1=4, 3128/2.1=2...(7) HA LEU 45 + QD2 LEU 87 OK 18 100 - 18 - 3123/2.1=3, 3128/2.1=2...(7) HA LEU 62 + QD2 LEU 387 OK 16 81 - 20 - 3.6/3092=3, 4.0/3110=3...(9) HA LEU 62 + QD2 LEU 87 OK 16 81 - 20 - 3.6/3092=3, 4.0/3110=3...(9) HA2 GLY 94 + QD2 LEU 387 OK 11 100 - 11 - 3123/2.1=2, ~1174=2...(4) HA2 GLY 94 + QD2 LEU 87 OK 11 100 - 11 - 3123/2.1=2, ~1174=2...(4) HA3 GLY 94 - QD2 LEU 387 lone 6 63 - 9 - ~1174=2, ~3123=1...(6) HA3 GLY 94 - QD2 LEU 87 lone 6 63 - 9 - ~1174=2, ~3123=1...(5) HA LEU 93 - QD2 LEU 387 lone 4 99 - 4 - HA LEU 93 - QD2 LEU 87 lone 4 99 - 4 - HD3 PRO 126 - QD2 LEU 387 lone 1 63 - 2 - HD3 PRO 126 - QD2 LEU 87 lone 1 63 - 2 - Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 2 out of 8 assignments used, quality = 0.98: QD1 LEU 73 + HG LEU 387 OK 86 99 - 87 - 2.1/3132=19, 8270/2.1=18...(22) QD1 LEU 73 + HG LEU 87 OK 86 99 - 87 - 2.1/3132=18, 8270/2.1=18...(21) QD2 LEU 62 - HG LEU 387 OK 29 96 - 30 - 3115/2.1=5, 8223/2.1=5...(10) QD2 LEU 62 - HG LEU 87 OK 27 96 - 28 - 3115/2.1=5, 8223/2.1=5...(9) HB3 ARG 44 - HG LEU 387 lone 8 81 - 10 - 8223/2.1=2, 3115/2.1=2...(4) HB3 ARG 44 - HG LEU 87 lone 7 81 - 9 - 8223/2.1=2, 3115/2.1=2...(4) ?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 67 100 - 67 - 3116/2.1=10, 3121=9...(24) QD1 LEU 84 - HG LEU 387 OK 42 100 - 42 - 8313=5, 3109/2.1=4...(19) QD1 LEU 84 - HG LEU 87 OK 41 100 - 41 - 8313=4, 3109/2.1=4...(19) QD1 LEU 65 - HG LEU 387 OK 15 96 - 16 - 2362/2.1=2, 2.1/3127=1...(4) QD1 LEU 65 - HG LEU 87 OK 15 96 - 16 - 2362/2.1=2, 2.1/3127=1 QD2 LEU 89 - HG LEU 387 OK 12 100 - 12 - ~3129=2, 3109/2.1=1...(4) QD2 LEU 89 - HG LEU 87 OK 12 100 - 12 - ~3129=2, 3109/2.1=1...(4) QD2 LEU 45 - HG LEU 387 lone 8 96 - 9 - QD2 LEU 45 - HG LEU 87 lone 8 96 - 8 - ?HB3 LEU 73 - HG LEU 387 lone 4 95 - 4 - ?HB3 LEU 73 - HG LEU 87 lone 4 95 - 4 - 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 77 100 - 78 - 3116/2.1=13, 3113/3.0=10...(24) ?HB3 LEU 73 - HG LEU 387 OK 18 100 - 18 - 1933/2.1=4, 354/3.0=3...(6) ?HB3 LEU 73 - HG LEU 87 OK 17 100 - 18 - 1933/2.1=4, 354/3.0=3...(6) HG LEU 65 - HG LEU 387 OK 11 63 - 18 - 2.1/3126=2, 3116/2.1=2...(7) HG LEU 65 - HG LEU 87 OK 11 63 - 18 - 2.1/3126=2, 3116/2.1=2...(7) QG2 VAL 119 - HG LEU 387 lone 2 78 - 2 - QG2 VAL 119 - HG LEU 87 lone 2 78 - 2 - Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.53 A): 3 out of 14 assignments used, quality = 0.91: HA LEU 84 + HG LEU 387 OK 67 100 - 68 - 3123/2.1=12, 3124/2.1=11...(21) HA LEU 84 + HG LEU 87 OK 66 100 - 66 - 3123/2.1=12, 3124/2.1=10...(18) HA LEU 45 + HG LEU 387 OK 20 100 - 20 - 3123/2.1=4, 3124/2.1=3...(8) HA LEU 45 - HG LEU 87 OK 19 100 - 19 - 3123/2.1=4, 3124/2.1=3...(6) HA LEU 62 - HG LEU 387 OK 18 92 - 19 - 8226/2.1=3, 3123/2.1=3...(9) HA LEU 62 - HG LEU 87 OK 17 92 - 18 - 8226/2.1=3, 3123/2.1=3...(9) HA2 GLY 94 - HG LEU 387 OK 14 98 - 15 - 3123/2.1=2, ~1174=2...(7) HA2 GLY 94 - HG LEU 87 OK 14 98 - 14 - 3123/2.1=2, ~1174=2...(7) HA3 GLY 94 - HG LEU 387 poor 9 78 - 12 - ~1174=2, ~3123=2...(7) HA3 GLY 94 - HG LEU 87 poor 9 78 - 11 - ~1174=2, ~3123=2...(7) HA LYS 80 - HG LEU 387 lone 6 73 - 9 - 2861/2.1=2, 8226/2.1=1...(5) HA LYS 80 - HG LEU 87 lone 6 73 - 8 - 8273/2.1=2, 8226/2.1=1...(5) HA LEU 93 - HG LEU 387 lone 4 93 - 4 - HA LEU 93 - HG LEU 87 lone 3 93 - 4 - Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 16 assignments used, low quality = 0.21: HG LEU 89 - HB2 LEU 387 OK 11 97 - 12 - 1119/4.6=2, 2.1/353=2...(4) HG LEU 89 - HB2 LEU 87 OK 11 97 - 11 - 1119/4.2=2, 2.1/353=2...(4) 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 HB3 ARG 108 - HB2 LEU 387 lone 5 97 - 5 - 4.0/1246=3 HB3 ARG 108 - HB2 LEU 87 lone 5 97 - 5 - 4.0/1246=3 HG2 ARG 70 - HB2 LEU 387 lone 3 73 - 4 - HG2 ARG 70 - HB2 LEU 87 lone 3 73 - 4 - HB2 ARG 78 - HB2 LEU 387 lone 3 87 - 3 - HB2 ARG 78 - HB2 LEU 87 lone 2 87 - 3 - HG3 ARG 103 - HB2 LEU 387 lone 1 76 - 1 - HG3 ARG 103 - HB2 LEU 87 lone 1 76 - 1 - HG3 PRO 109 - HB2 LEU 387 lone 1 63 - 1 - HG3 PRO 109 - HB2 LEU 87 lone 1 63 - 1 - ?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): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + HB2 LEU 387 OK 89 100 - 89 - 8270/3.1=18, 3110/3.1=18...(30) QD1 LEU 73 + HB2 LEU 87 OK 89 100 - 89 - 3110/3.1=17, 8270/3.1=17...(27) QD2 LEU 62 - HB2 LEU 387 OK 43 99 - 43 - 1124/4.6=7, 8223/3.1=5...(14) QD2 LEU 62 - HB2 LEU 87 OK 41 99 - 41 - 1124/4.2=6, 8223/3.1=5...(12) HB3 ARG 44 - HB2 LEU 387 OK 13 92 - 14 - 8223/3.1=2, 1103/4.0=2...(5) HB3 ARG 44 - HB2 LEU 87 OK 12 92 - 13 - 8223/3.1=2, 1103/3.9=2...(5) ?HB3 LEU 73 - HB2 LEU 387 lone 1 39 - 1 - ?HB3 LEU 73 - HB2 LEU 87 lone 1 39 - 1 - 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 65 97 - 67 - 3017/4.0=12, 3020/4.6=10...(22) HA LEU 84 + HB2 LEU 87 OK 64 97 - 66 - 3017/3.9=12, 3020/4.2=10...(22) HA LEU 45 + HB2 LEU 387 OK 19 97 - 20 - 3123/3.1=3, 3124/3.1=2...(7) HA LEU 45 + HB2 LEU 87 OK 19 97 - 19 - 3123/3.1=3, 3124/3.1=2...(5) HA LEU 62 - HB2 LEU 387 OK 19 99 - 19 - 8226/3.1=3, 4.0/3130=3...(6) HA LEU 62 - HB2 LEU 87 OK 18 99 - 18 - 8226/3.1=3, 4.0/3130=3...(5) HA2 GLY 94 - HB2 LEU 387 OK 17 90 - 19 - 4.9/8172=5, 2.9/1174=3...(7) HA2 GLY 94 - HB2 LEU 87 OK 17 90 - 19 - 4.9/8172=5, 2.9/1174=3...(7) HA3 GLY 94 - HB2 LEU 387 OK 16 92 - 17 - 4.9/8172=5, 2.9/1174=3...(8) HA3 GLY 94 - HB2 LEU 87 OK 16 92 - 17 - 4.9/8172=5, 2.9/1174=3...(8) HA LYS 80 - HB2 LEU 387 OK 13 89 - 14 - 4.1/2882=3, 4.4/3129=2...(4) HA LYS 80 - HB2 LEU 87 OK 12 89 - 14 - 4.1/2882=3, 4.4/3129=2...(4) HA LEU 93 - HB2 LEU 387 lone 6 81 - 7 - 3.6/1174=2 HA LEU 93 - HB2 LEU 87 lone 6 81 - 7 - 3.6/1174=2 HA ARG 66 - HB2 LEU 87 lone 6 65 - 9 - 8226/3.1=2, 8273/3.1=1 HA ARG 66 - HB2 LEU 387 lone 6 65 - 9 - 8226/3.1=2, 8273/3.1=1 HA VAL 104 - HB2 LEU 387 lone 5 73 - 7 - 3587=2 HA VAL 104 - HB2 LEU 87 lone 5 73 - 6 - 3587=2 HA GLU 113 - HB2 LEU 87 lone 4 71 - 6 - HA GLU 113 - HB2 LEU 387 lone 4 71 - 6 - Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 73 + HG LEU 387 OK 87 100 - 88 - 3134/2.1=24, 3133/2.1=22...(25) QD2 LEU 73 + HG LEU 87 OK 87 100 - 87 - 3134/2.1=23, 3133/2.1=22...(24) Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + QD1 LEU 387 OK 79 100 - 79 - 3134/2.1=20, 2.1/3115=16...(25) QD2 LEU 73 + QD1 LEU 87 OK 78 100 - 78 - 3134/2.1=19, 2.1/3115=16...(24) Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 2 out of 2 assignments used, quality = 0.93: QD2 LEU 73 + QD2 LEU 387 OK 73 100 - 73 - 3133/2.1=14, 2.1/8229=14...(28) QD2 LEU 73 + QD2 LEU 87 OK 72 100 - 73 - 3133/2.1=14, 2.1/8229=13...(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 70 100 - 70 - 3136/2.1=11, 2.1/360=10...(21) QG2 ILE 100 - HB VAL 388 OK 41 97 - 43 - 1610/2.1=14, 1613=5...(14) QG2 ILE 100 - HB VAL 88 OK 41 97 - 42 - 1610/2.1=14, 1613=5...(14) HB3 LEU 96 - HB VAL 388 OK 24 97 - 25 - ~8193=4, 3137/2.1=2...(11) HB3 LEU 96 - HB VAL 88 OK 24 97 - 25 - ~8193=4, 3137/2.1=2...(11) QG1 VAL 88 - HB2 PRO 426 OK 23 93 - 25 - 2.1/360=3, 3143=3...(12) QG1 VAL 88 - HB2 PRO 126 OK 23 93 - 25 - 2.1/360=3, 3143=3...(12) QG1 VAL 77 - HB VAL 388 OK 14 99 - 14 - 2.1/2777=2, 3136/2.1=2...(5) QG1 VAL 77 - HB VAL 88 OK 14 99 - 14 - 2.1/2777=2, 3136/2.1=2...(5) QG2 ILE 100 - HB2 PRO 126 OK 11 89 - 12 - 1613=1, 3.2/3477=1, 2.1/3457=1 QG2 ILE 100 - HB2 PRO 426 OK 11 89 - 12 - 1613=1, 3.2/3477=1, 2.1/3457=1 QD2 LEU 86 - HB VAL 388 poor 9 83 - 11 - 4.3/1092=3, 3052=2, 1122/3.9=1 QG2 VAL 77 - HB VAL 388 poor 9 73 - 12 - 2777=2, 2.1/3143=1, ~3136=1 QD2 LEU 86 - HB VAL 88 poor 9 83 - 11 - 4.3/1092=2, 3052=2, 1122/3.9=1 QG2 VAL 77 - HB VAL 88 poor 9 73 - 12 - 2777=2, 2.1/3143=1, ~3136=1 QD2 LEU 118 - HB VAL 388 lone 7 100 - 7 - 3933=1 QD2 LEU 118 - HB VAL 88 lone 7 100 - 7 - 3933=1 QD2 LEU 118 - HB2 PRO 426 lone 6 92 - 7 - 3933=1 QD2 LEU 118 - HB2 PRO 126 lone 6 92 - 7 - 3933=1 QG1 VAL 77 - HB2 PRO 426 lone 6 91 - 6 - QG1 VAL 77 - HB2 PRO 126 lone 6 91 - 6 - QD1 LEU 118 - HB VAL 388 lone 5 78 - 6 - QD1 LEU 118 - HB VAL 88 lone 5 78 - 6 - QD1 LEU 118 - HB2 PRO 426 lone 4 68 - 6 - 3935=1 QD1 LEU 118 - HB2 PRO 126 lone 4 68 - 6 - 3935=1 QG2 VAL 77 - HB2 PRO 426 lone 4 64 - 6 - QG2 VAL 77 - HB2 PRO 126 lone 4 64 - 5 - HB3 LEU 96 - HB2 PRO 426 lone 3 89 - 3 - HB3 LEU 96 - HB2 PRO 126 lone 3 89 - 3 - ?HB3 LEU 73 - HB VAL 388 lone 3 100 - 3 - ?HB3 LEU 73 - HB VAL 88 lone 3 100 - 3 - QD1 LEU 93 - HB VAL 388 lone 2 71 - 2 - QD1 LEU 93 - HB VAL 88 lone 2 71 - 2 - QD2 LEU 86 - HB2 PRO 426 lone 1 73 - 2 - QD2 LEU 86 - HB2 PRO 126 lone 1 73 - 2 - QD1 LEU 93 - HB2 PRO 126 lone 1 61 - 1 - QD1 LEU 93 - HB2 PRO 426 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 - 61 - 3137=9, 676/3.2=7...(23) QG2 VAL 88 - QG1 VAL 377 OK 11 99 - 11 - 3137=1, ~2777=1 QG2 VAL 88 - QG1 VAL 77 OK 11 99 - 10 - 3137=1, ~2777=1 ?HB3 LEU 73 - QG1 VAL 388 lone 7 99 - 7 - 357/3.2=1, 360/2.1=1, 1121/4.0=1 ?HB3 LEU 73 - QG1 VAL 88 lone 7 99 - 7 - 357/3.2=1, 360/2.1=1 QG1 VAL 119 - QG1 VAL 388 lone 7 76 - 9 - 3950/8207=1 QG1 VAL 119 - QG1 VAL 88 lone 7 76 - 9 - 3950/8207=1 QG1 VAL 119 - QG1 VAL 377 lone 1 75 - 2 - QG1 VAL 119 - QG1 VAL 77 lone 1 75 - 2 - ?HB3 LEU 73 - QG1 VAL 77 lone 1 98 - 1 - ?HB3 LEU 73 - QG1 VAL 377 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...(20) QG2 ILE 100 - QG2 VAL 388 OK 26 97 - 27 - 1610=10, 3.2/8230=2...(6) QG2 ILE 100 - QG2 VAL 88 OK 26 97 - 26 - 1610=10, 3.2/8230=2...(5) HB3 LEU 96 - QG2 VAL 388 OK 14 97 - 15 - ~8193=2, 3.1/1744=2...(5) HB3 LEU 96 - QG2 VAL 88 OK 14 97 - 15 - ~8193=2, 3.1/1744=2...(5) QG1 VAL 77 - QG2 VAL 388 lone 8 99 - 8 - 3136=2 QG1 VAL 77 - QG2 VAL 88 lone 8 99 - 8 - 3136=2 QG2 VAL 77 - QG2 VAL 388 lone 5 73 - 6 - 2777/2.1=1, 2.1/3136=1 QG2 VAL 77 - QG2 VAL 88 lone 5 73 - 6 - 2777/2.1=1, 2.1/3136=1 QD2 LEU 118 - QG2 VAL 388 lone 4 100 - 4 - QD2 LEU 118 - QG2 VAL 88 lone 4 100 - 4 - QD2 LEU 86 - QG2 VAL 388 lone 4 83 - 5 - QD2 LEU 86 - QG2 VAL 88 lone 4 83 - 5 - ?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 - 3 - QD1 LEU 93 - QG2 VAL 388 lone 1 71 - 2 - QD1 LEU 93 - QG2 VAL 88 lone 1 71 - 2 - Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 8 out of 26 assignments used, quality = 0.91: HB2 LEU 62 + HA VAL 388 OK 53 87 - 61 - ~8207=17, ~8300=16...(15) HB2 LEU 62 + HA VAL 88 OK 27 87 - 31 - 3.1/3141=5, ~8197=5...(12) QB LEU 84 + HA VAL 388 OK 26 81 - 33 - 3015/3.0=10, ~3020=8...(10) QB LEU 84 + HA VAL 88 OK 26 81 - 32 - 3015/3.0=10, ~3020=8...(10) HG LEU 89 + HA VAL 388 OK 21 100 - 21 - 3187/3.6=6, 5.3/3156=4...(6) HG LEU 89 + HA VAL 88 OK 18 100 - 18 - 3187/3.6=7, 1119/3.0=4...(5) HB2 LEU 86 + HA VAL 388 OK 15 57 - 27 - 4.3/376=11, 4.0/3153=5...(9) HB2 LEU 86 + HA VAL 88 OK 14 57 - 25 - 4.3/376=10, 4.0/3153=4...(9) HG3 PRO 109 - HA VAL 388 lone 9 93 - 10 - 2.3/4078=1, 2.3/3139=1 HG3 PRO 109 - HA VAL 88 lone 9 93 - 9 - 2.3/4078=1, 2.3/3139=1 QD LYS 80 - HA VAL 388 lone 5 99 - 5 - ~2882=1 QD LYS 80 - HA VAL 88 lone 5 99 - 5 - ~2882=1 HG3 ARG 103 - HA VAL 388 lone 3 98 - 3 - HG3 ARG 103 - HA VAL 88 lone 3 98 - 3 - HB2 LEU 45 - HA VAL 388 lone 3 81 - 3 - 2295/3.6=1 HB3 ARG 108 - HA VAL 388 lone 2 71 - 3 - HB2 LEU 45 - HA VAL 88 lone 2 81 - 3 - 2295/3.6=1 HB3 ARG 108 - HA VAL 88 lone 2 71 - 3 - HB2 ARG 108 - HA VAL 388 lone 1 60 - 2 - HB2 ARG 108 - HA VAL 88 lone 1 60 - 2 - HG2 ARG 70 - HA VAL 388 lone 1 97 - 1 - HG2 ARG 70 - HA VAL 88 lone 1 97 - 1 - HG3 ARG 123 - HA VAL 388 lone 1 87 - 1 - HG3 ARG 123 - HA VAL 88 lone 1 87 - 1 - ?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 = 0.95: QB ARG 66 + HA VAL 388 OK 64 85 - 75 - 2448/3.0=13, 2425/3.2=12...(25) QB ARG 66 + HA VAL 88 OK 63 85 - 75 - 2448/3.0=13, 2425/3.2=12...(25) HB3 PRO 112 + HA VAL 88 OK 40 63 - 63 - ~3149=12, ~3778=10...(24) HB3 PRO 112 + HA VAL 388 OK 39 63 - 63 - ~3149=12, ~3778=9...(24) HG LEU 96 - HA VAL 388 OK 29 99 - 30 - ~8193=8, 8199/3.2=4...(11) HG LEU 96 - HA VAL 88 OK 29 99 - 30 - ~8193=8, 8199/3.2=4...(11) QB ALA 61 - HA VAL 388 OK 12 95 - 13 - 1606/3.0=3, 8199/3.2=2...(4) QB ALA 61 - HA VAL 88 OK 12 95 - 12 - 1606/3.0=3, 8199/3.2=2 HB3 PRO 109 - HA VAL 388 OK 11 99 - 11 - 3685/3.2=2, 1.8/4078=1 HB3 PRO 109 - HA VAL 88 OK 11 99 - 11 - 3685/3.2=2, 1.8/4078=1 HB2 LYS 80 - HA VAL 388 lone 5 99 - 5 - ~2882=1 HB2 LYS 80 - HA VAL 88 lone 5 99 - 5 - ~2882=1 HB2 ARG 124 - HA VAL 388 lone 1 89 - 1 - HB2 ARG 124 - HA VAL 88 lone 1 89 - 1 - Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 0 out of 6 assignments used, low quality = 0.41: QD2 LEU 65 - HA VAL 388 OK 24 97 - 25 - ~8282=3, 319/95=3...(11) QD2 LEU 65 - HA VAL 88 OK 23 97 - 24 - ~8282=3, 319/95=3...(11) HG2 ARG 44 - HA VAL 388 lone 8 89 - 9 - 3.0/3141=2, 291/88=1, 291/88=1 HG2 ARG 44 - HA VAL 88 lone 8 89 - 9 - 3.0/3141=2, 291/88=1, 291/88=1 ?HB3 LEU 73 - HA VAL 388 lone 2 82 - 2 - ?HB3 LEU 73 - HA VAL 88 lone 1 82 - 2 - Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 4 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + HA VAL 388 OK 80 97 - 83 - 8207/3.2=43, ~8300=31...(15) QD2 LEU 62 + HA VAL 88 OK 50 97 - 52 - 3148/3.2=9, 8196/3.2=8...(14) QD1 LEU 73 + HA VAL 388 OK 35 90 - 38 - 1124/3.0=6, 3148/3.2=6...(14) QD1 LEU 73 + HA VAL 88 OK 34 90 - 38 - 1124/3.0=6, 3148/3.2=6...(13) HB3 ARG 44 - HA VAL 388 OK 14 100 - 14 - 3.0/3140=5, 3148/3.2=2...(5) HB3 ARG 44 - HA VAL 88 OK 14 100 - 14 - 3.0/3140=5, 3148/3.2=2...(4) ?HB3 LEU 73 - HA VAL 388 lone 1 42 - 1 - ?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 58 100 - 58 - 2.1/3136=9, 360=9...(21) HB2 LEU 87 - QG2 VAL 388 OK 26 100 - 26 - 4.2/3161=6, 3107/4.0=5...(7) HB2 LEU 87 - QG2 VAL 88 OK 23 100 - 23 - 4.2/3161=7, 3.9/1107=4...(7) HB2 PRO 126 - QG2 VAL 388 OK 18 97 - 18 - 360=3, 3143/2.1=2...(6) HB2 PRO 126 - QG2 VAL 88 OK 18 97 - 18 - 360=3, 3143/2.1=2...(4) QG GLU 99 - QG2 VAL 388 lone 3 90 - 4 - QG GLU 99 - QG2 VAL 88 lone 3 90 - 4 - 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 88 lone 2 76 - 3 - QB GLN 107 - QG2 VAL 388 lone 2 76 - 3 - HG2 GLU 41 - QG2 VAL 388 lone 2 99 - 2 - HG2 GLU 41 - QG2 VAL 88 lone 2 99 - 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 52 99 - 53 - 2.1/3136=9, 360/2.1=7...(20) HB2 LEU 87 - QG1 VAL 388 OK 22 100 - 22 - 3107/4.0=5, 4.2/3167=5...(7) HB2 LEU 87 - QG1 VAL 88 OK 18 100 - 18 - 4.2/3167=6, 3142/2.1=3...(5) HB2 PRO 126 - QG1 VAL 388 OK 15 87 - 17 - 360/2.1=2, 1.8/3689=2...(6) HB2 PRO 126 - QG1 VAL 88 OK 15 87 - 17 - 360/2.1=2, 1.8/3689=2...(5) HB VAL 88 - QG1 VAL 377 lone 9 99 - 9 - 2.1/3136=2, 2777/2.1=1 HB VAL 88 - QG1 VAL 77 lone 9 99 - 9 - 2.1/3136=2, 2777/2.1=1 HB2 PRO 126 - QG1 VAL 377 lone 4 86 - 4 - HB2 PRO 126 - QG1 VAL 77 lone 4 86 - 4 - QG GLU 99 - QG1 VAL 388 lone 3 99 - 3 - QG GLU 99 - QG1 VAL 88 lone 3 99 - 3 - HB2 LEU 87 - QG1 VAL 377 lone 3 100 - 3 - HB2 LEU 87 - QG1 VAL 77 lone 3 100 - 3 - QG GLU 125 - QG1 VAL 388 lone 2 68 - 3 - QG GLU 125 - QG1 VAL 88 lone 2 68 - 3 - QG GLU 99 - QG1 VAL 377 lone 2 98 - 2 - QG GLU 99 - QG1 VAL 77 lone 2 98 - 2 - HG3 GLU 60 - QG1 VAL 377 lone 2 73 - 2 - HG3 GLU 60 - QG1 VAL 77 lone 2 73 - 2 - HG2 GLU 41 - QG1 VAL 388 lone 1 93 - 2 - HG2 GLU 41 - QG1 VAL 88 lone 1 93 - 1 - 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 0 67 - 1 - QG GLU 125 - QG1 VAL 77 lone 0 67 - 1 - Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.52 A): 4 out of 18 assignments used, quality = 0.88: QG ARG 66 + QG2 VAL 388 OK 54 99 - 55 - 2.1/2425=11, 2411=10...(16) QG ARG 66 + QG2 VAL 88 OK 53 99 - 54 - 2.1/2425=11, 2411=10...(16) HG12 ILE 100 + QG2 VAL 388 OK 27 78 - 34 - 3.2/1610=11, 3477/2.1=3...(12) HG12 ILE 100 + QG2 VAL 88 OK 27 78 - 34 - 3.2/1610=10, 3477/2.1=3...(12) QB ALA 95 - QG2 VAL 388 lone 4 95 - 5 - QB ALA 95 - QG2 VAL 88 lone 4 95 - 5 - QB ALA 43 - QG2 VAL 388 lone 4 97 - 4 - QB ALA 43 - QG2 VAL 88 lone 4 97 - 4 - QG ARG 74 - QG2 VAL 388 lone 4 95 - 4 - QG ARG 74 - QG2 VAL 88 lone 4 95 - 4 - HG2 LYS 80 - QG2 VAL 388 lone 3 76 - 4 - ~2882=1 HG2 LYS 80 - QG2 VAL 88 lone 3 76 - 4 - ~2882=1 QG ARG 48 - QG2 VAL 388 lone 2 85 - 2 - QG ARG 48 - QG2 VAL 88 lone 2 85 - 2 - HG LEU 45 - QG2 VAL 388 lone 1 90 - 1 - HG LEU 45 - QG2 VAL 88 lone 1 90 - 1 - ?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): 6 out of 18 assignments used, quality = 0.90: QB ARG 66 + QG2 VAL 388 OK 51 95 - 54 - 2425=10, 2.5/2429=9...(17) QB ARG 66 + QG2 VAL 88 OK 51 95 - 54 - 2425=10, 2.5/2429=8...(16) HG3 PRO 112 + QG2 VAL 88 OK 25 68 - 36 - 1.8/3149=15, 3778=6...(10) HG3 PRO 112 + QG2 VAL 388 OK 24 68 - 36 - 1.8/3149=15, 3778=6...(10) HG LEU 96 + QG2 VAL 388 OK 16 68 - 24 - ~8193=5, 2.1/1744=4...(9) HG LEU 96 + QG2 VAL 88 OK 16 68 - 24 - ~8193=5, 2.1/1744=4...(9) HG2 GLN 91 - QG2 VAL 388 lone 4 97 - 5 - 5.1/1160=3 HG2 GLN 91 - QG2 VAL 88 lone 4 97 - 5 - 5.1/1160=3 HB2 LEU 122 - QG2 VAL 388 lone 4 100 - 4 - HB2 LEU 122 - QG2 VAL 88 lone 4 100 - 4 - HG LEU 84 - QG2 VAL 388 lone 3 60 - 5 - ~3001=1 HG LEU 84 - QG2 VAL 88 lone 3 60 - 5 - ~3001=1 HB2 LYS 80 - QG2 VAL 388 lone 3 71 - 4 - HB2 LYS 80 - QG2 VAL 88 lone 3 71 - 4 - 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 388 lone 1 68 - 1 - HG2 ARG 123 - QG2 VAL 88 lone 1 68 - 1 - Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 9 out of 56 assignments used, quality = 0.81: QB GLU 76 + QG1 VAL 377 OK 27 77 - 35 - 3.2/2770=6, ~1741=5...(12) QB GLU 76 + QG1 VAL 77 OK 26 77 - 34 - 3.2/2770=6, 3.9/2763=5...(11) HB3 PRO 126 + QG1 VAL 388 OK 20 95 - 21 - 3689=2, 1.8/3143=2...(9) HB3 PRO 126 + QG1 VAL 88 OK 19 95 - 20 - 3689=2, 1.8/3143=2...(9) HB2 LEU 65 + QG1 VAL 388 OK 13 78 - 17 - 4.2/2767=6, 1.8/2364=3...(5) HB2 LEU 65 + QG1 VAL 88 OK 13 78 - 16 - 4.2/2767=6, 1.8/2364=3...(5) HB2 PRO 109 + QG1 VAL 377 OK 11 77 - 14 - 1.8/3685=2, 3689=2...(5) HB2 PRO 109 + QG1 VAL 77 OK 11 77 - 14 - 1.8/3685=2, 3689=2...(5) QG PRO 75 + QG1 VAL 377 OK 10 86 - 12 - 4.8/2770=4, 3.5/2694=2...(5) QG PRO 75 - QG1 VAL 77 poor 10 86 - 11 - 4.8/2770=4, 3.5/2694=2...(5) HB3 GLN 101 - QG1 VAL 377 poor 9 86 - 11 - ~2777=2, 3.0/2779=2 HB3 GLN 101 - QG1 VAL 77 poor 9 86 - 10 - ~2777=2, 3.0/2779=2 QB ARG 123 - QG1 VAL 377 lone 8 99 - 8 - 4039=1, 4039/2.1=1 QB ARG 123 - QG1 VAL 77 lone 8 99 - 8 - 4039=1, 4039/2.1=1 HB3 GLN 101 - QG1 VAL 388 lone 7 87 - 8 - 4.4/8206=1, 3.0/2779=1 HB2 PRO 109 - QG1 VAL 388 lone 7 78 - 9 - 1.8/3685=1, 3689=1 HB3 GLN 101 - QG1 VAL 88 lone 7 87 - 8 - 4.4/8206=1, 3.0/2779=1 HB2 PRO 109 - QG1 VAL 88 lone 7 78 - 9 - 1.8/3685=1 HB VAL 104 - QG1 VAL 388 lone 5 100 - 6 - 4.4/8195=1, ~3587=1 HB VAL 104 - QG1 VAL 88 lone 5 100 - 5 - 4.4/8195=1, ~3587=1 QB ARG 70 - QG1 VAL 388 lone 5 97 - 5 - ~992=3 QB ARG 70 - QG1 VAL 377 lone 5 97 - 5 - QB ARG 70 - QG1 VAL 77 lone 5 97 - 5 - QB ARG 70 - QG1 VAL 88 lone 5 97 - 5 - ~992=3 HB3 PRO 126 - QG1 VAL 377 lone 5 94 - 5 - HB3 PRO 126 - QG1 VAL 77 lone 5 94 - 5 - HB2 ARG 103 - QG1 VAL 377 lone 3 65 - 5 - HB2 ARG 103 - QG1 VAL 77 lone 3 65 - 5 - HB2 LEU 65 - QG1 VAL 377 lone 3 77 - 4 - HB2 LEU 65 - QG1 VAL 77 lone 3 77 - 4 - HB VAL 104 - QG1 VAL 377 lone 3 100 - 3 - HB VAL 104 - QG1 VAL 77 lone 3 100 - 3 - HB3 PRO 98 - QG1 VAL 377 lone 2 82 - 2 - HB3 PRO 98 - QG1 VAL 77 lone 2 82 - 2 - HB3 PRO 98 - QG1 VAL 388 lone 2 83 - 2 - HB3 PRO 98 - QG1 VAL 88 lone 2 83 - 2 - HB2 ARG 103 - QG1 VAL 388 lone 2 65 - 2 - HB2 ARG 103 - QG1 VAL 88 lone 2 65 - 2 - HB2 GLU 53 - QG1 VAL 377 lone 2 99 - 2 - HB2 GLU 53 - QG1 VAL 77 lone 2 99 - 2 - QB GLU 76 - QG1 VAL 388 lone 1 78 - 2 - QB GLU 76 - QG1 VAL 88 lone 1 78 - 2 - QG PRO 75 - QG1 VAL 388 lone 1 87 - 2 - QG PRO 75 - QG1 VAL 88 lone 1 87 - 2 - HG LEU 93 - QG1 VAL 388 lone 1 63 - 2 - HG LEU 93 - QG1 VAL 88 lone 1 63 - 2 - HB2 GLU 53 - QG1 VAL 388 lone 1 100 - 1 - HB2 GLU 53 - QG1 VAL 88 lone 1 100 - 1 - QB ARG 123 - QG1 VAL 388 lone 1 100 - 1 - QB ARG 123 - QG1 VAL 88 lone 1 100 - 1 - HG LEU 93 - QG1 VAL 377 lone 1 62 - 1 - HG LEU 93 - QG1 VAL 77 lone 1 62 - 1 - HB3 GLU 81 - QG1 VAL 377 lone 0 59 - 1 - HB3 GLU 81 - QG1 VAL 77 lone 0 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 = 0.89: QB ARG 66 + QG1 VAL 388 OK 57 100 - 57 - 2425/2.1=9, 3.3/2767=8...(21) QB ARG 66 + QG1 VAL 88 OK 56 100 - 56 - 2425/2.1=9, 3.3/2767=8...(19) HG LEU 96 + QG1 VAL 388 OK 23 87 - 26 - 2.1/8193=10, 3145/2.1=2...(8) HG LEU 96 + QG1 VAL 88 OK 22 87 - 26 - 2.1/8193=10, 3145/2.1=2...(8) HB3 PRO 109 - QG1 VAL 377 poor 8 57 - 14 - 1.8/3689=2, 2.3/3681=1...(6) HB3 PRO 109 - QG1 VAL 77 poor 8 57 - 14 - 1.8/3689=2, 2.3/3681=1...(6) HG LEU 96 - QG1 VAL 377 lone 6 86 - 7 - 2.1/8193=3 HG LEU 96 - QG1 VAL 77 lone 6 86 - 7 - 2.1/8193=3 QB ARG 66 - QG1 VAL 377 lone 6 99 - 6 - QB ARG 66 - QG1 VAL 77 lone 6 99 - 6 - HB3 PRO 109 - QG1 VAL 388 lone 5 57 - 9 - HB3 PRO 109 - QG1 VAL 88 lone 5 57 - 9 - HG2 GLN 91 - QG1 VAL 388 lone 4 87 - 5 - 5.1/1159=2 HG2 GLN 91 - QG1 VAL 88 lone 4 87 - 5 - 5.1/1159=2 HB2 LYS 80 - QG1 VAL 388 lone 4 89 - 5 - HB2 LYS 80 - QG1 VAL 88 lone 4 89 - 5 - HB2 LEU 122 - QG1 VAL 388 lone 3 99 - 3 - HG2 ARG 103 - QG1 VAL 377 lone 3 75 - 4 - HB2 LEU 122 - QG1 VAL 88 lone 3 99 - 3 - HG2 ARG 103 - QG1 VAL 77 lone 3 75 - 4 - HB2 LEU 122 - QG1 VAL 377 lone 2 98 - 2 - HB2 LEU 122 - QG1 VAL 77 lone 2 98 - 2 - HG2 ARG 103 - QG1 VAL 388 lone 1 76 - 2 - HB2 LYS 80 - QG1 VAL 377 lone 1 88 - 2 - HG2 ARG 103 - QG1 VAL 88 lone 1 76 - 2 - HB2 LYS 80 - QG1 VAL 77 lone 1 88 - 2 - HG2 GLN 91 - QG1 VAL 377 lone 1 86 - 1 - HG2 GLN 91 - QG1 VAL 77 lone 1 86 - 1 - Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 4 out of 8 assignments used, quality = 0.91: QD2 LEU 62 + QG2 VAL 388 OK 73 100 - 73 - 8207/2.1=42, ~8300=23...(13) QD2 LEU 62 + QG2 VAL 88 OK 40 100 - 40 - 8196/2.1=8, 8207/3136=5...(13) QD1 LEU 73 + QG2 VAL 388 OK 25 99 - 25 - 8196/2.1=4, 1124/4.0=3...(7) QD1 LEU 73 + QG2 VAL 88 OK 25 99 - 25 - 8196/2.1=4, 1124/4.0=3...(7) HB3 ARG 44 - QG2 VAL 388 lone 8 99 - 8 - 8196/2.1=1, ~3140=1, 3141/3.2=1 HB3 ARG 44 - QG2 VAL 88 lone 8 99 - 8 - 8196/2.1=1, ~3140=1, 3141/3.2=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 = 0.71: HG2 PRO 112 + QG2 VAL 88 OK 46 100 - 46 - 1.8/3778=12, 3788=8...(16) HG2 PRO 112 + QG2 VAL 388 OK 46 100 - 46 - 1.8/3778=11, 3788=8...(16) Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 4 out of 10 assignments used, quality = 0.93: HA CYS 69 + QG2 VAL 388 OK 51 92 - 56 - 3.0/2561=11, 3.0/2557=11...(15) HA CYS 69 + QG2 VAL 88 OK 51 92 - 55 - 3.0/2561=11, 3.0/2557=11...(15) HD2 ARG 66 + QG2 VAL 388 OK 47 96 - 49 - 3.2/2425=11, 2.5/2411=11...(15) HD2 ARG 66 + QG2 VAL 88 OK 47 96 - 49 - 3.2/2425=11, 2.5/2411=11...(15) HB2 PHE 92 - QG2 VAL 388 OK 18 100 - 18 - ~142=4, 473/4.2=2...(7) HB2 PHE 92 - QG2 VAL 88 OK 17 100 - 18 - ~142=4, 473/4.1=2...(7) HE2 LYS 80 - QG2 VAL 388 lone 4 83 - 5 - HE2 LYS 80 - QG2 VAL 88 lone 4 83 - 4 - HB2 CYS 49 - QG2 VAL 388 lone 1 83 - 1 - HB2 CYS 49 - QG2 VAL 88 lone 1 83 - 1 - Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 10 out of 20 assignments used, quality = 0.87: HA GLU 85 + QG2 VAL 388 OK 30 100 - 30 - 3045/4.0=10, 3.0/1089=9...(7) HA GLU 85 + QG2 VAL 88 OK 29 100 - 29 - 3045/4.0=9, 3.0/1089=8...(7) HA LEU 96 + QG2 VAL 388 OK 20 99 - 20 - 3.7/1744=3, 3.7/3319=3...(5) HA LEU 96 + QG2 VAL 88 OK 20 99 - 20 - 3.7/1744=3, 3.7/3319=3...(6) HA GLU 114 + QG2 VAL 88 OK 15 93 - 16 - 3881=6, 4.8/3844=2...(6) HD2 PRO 58 + QG2 VAL 388 OK 15 87 - 17 - 3.0/2139=3, ~8256=2...(5) HD2 PRO 58 + QG2 VAL 88 OK 15 87 - 17 - 3.0/2139=3, ~8256=2...(5) HA LEU 68 + QG2 VAL 388 OK 15 99 - 15 - 3.6/8235=8, 3.0/3163=3 HA LEU 68 + QG2 VAL 88 OK 14 99 - 15 - 3.6/8235=8, 3.0/3163=3 HA GLU 114 + QG2 VAL 388 OK 13 93 - 14 - 3881=5, 4.8/3844=2...(6) HA2 GLY 39 - QG2 VAL 388 lone 4 97 - 4 - HA2 GLY 39 - QG2 VAL 88 lone 4 97 - 4 - HA ALA 63 - QG2 VAL 388 lone 4 63 - 6 - ~8205=2, 2319/3162=1, 2319/944=1 HA ALA 63 - QG2 VAL 88 lone 4 63 - 6 - ~8205=2, 2319/3162=1, 2319/944=1 HA TYR 52 - QG2 VAL 388 lone 2 63 - 3 - HA TYR 52 - QG2 VAL 88 lone 2 63 - 3 - HA ALA 43 - QG2 VAL 388 lone 1 68 - 2 - HA ALA 43 - QG2 VAL 88 lone 1 68 - 2 - HA ALA 42 - QG2 VAL 388 lone 1 93 - 1 - HA ALA 42 - QG2 VAL 88 lone 1 93 - 1 - Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 6 out of 24 assignments used, quality = 0.64: H GLU 41 + HB2 PRO 426 OK 17 85 - 20 - 734=3, 3.0/22=3...(9) H GLU 41 + HB2 PRO 126 OK 16 85 - 20 - 734=3, 3.0/22=3...(9) H ALA 115 + HB VAL 388 OK 16 100 - 16 - 1286/2.1=3, 565/4.5=2...(8) H ALA 115 + HB VAL 88 OK 16 100 - 16 - 1286/2.1=3, 565/4.5=2...(8) H ARG 70 + HB VAL 388 OK 14 96 - 15 - 992/2.1=12, 992/360=1 H ARG 70 + HB VAL 88 OK 14 96 - 14 - 992/2.1=12, 992/3142=1 H VAL 104 - HB2 PRO 126 poor 10 80 - 12 - 3.0/3587=4, 734=2, 3704/1.8=1 H VAL 104 - HB2 PRO 426 poor 10 80 - 12 - 3.0/3587=4, 734=1, 3704/1.8=1 H VAL 104 - HB VAL 388 lone 8 90 - 9 - 3.0/3587=3, 734=1 H VAL 104 - HB VAL 88 lone 8 90 - 9 - 3.0/3587=3, 734=1 H GLY 121 - HB VAL 388 lone 4 90 - 5 - 1321/2.1=2 H GLY 121 - HB VAL 88 lone 4 90 - 5 - 1321/2.1=2 H ALA 115 - HB2 PRO 426 lone 4 93 - 4 - H ALA 115 - HB2 PRO 126 lone 4 93 - 4 - H GLU 41 - HB VAL 388 lone 3 95 - 3 - H GLU 41 - HB VAL 88 lone 3 95 - 3 - H ARG 70 - HB2 PRO 426 lone 2 86 - 2 - H ARG 70 - HB2 PRO 126 lone 2 86 - 2 - H GLY 121 - HB2 PRO 426 lone 1 80 - 1 - H GLY 121 - HB2 PRO 126 lone 1 80 - 1 - H GLY 128 - HB VAL 388 lone 1 97 - 1 - H GLY 128 - HB VAL 88 lone 1 97 - 1 - H GLY 128 - HB2 PRO 426 lone 1 89 - 1 - H GLY 128 - HB2 PRO 126 lone 1 89 - 1 - Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 4 out of 6 assignments used, quality = 0.94: HZ PHE 47 + HA VAL 388 OK 63 96 - 66 - 88=21, 2.2/95=15...(13) HZ PHE 47 + HA VAL 88 OK 63 96 - 66 - 88=20, 2.2/95=14...(13) H LEU 86 + HA VAL 388 OK 34 100 - 34 - 362/3.0=13, 4.6/376=8...(7) H LEU 86 + HA VAL 88 OK 33 100 - 33 - 362/3.0=12, 4.6/376=7...(7) HD1 TRP 72 - HA VAL 388 lone 9 92 - 9 - 224/3.2=2, 370/3.0=1 HD1 TRP 72 - HA VAL 88 lone 8 92 - 9 - 224/3.2=2, 370/3.0=1 Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 2 out of 14 assignments used, quality = 0.94: QE PHE 47 + HA VAL 388 OK 76 100 - 76 - 95=21, 2.2/88=19...(17) QE PHE 47 + HA VAL 88 OK 75 100 - 75 - 95=21, 2.2/88=19...(17) H GLU 67 - HA VAL 388 OK 14 87 - 16 - 3.9/3139=4, 3164/3.2=4...(5) H ILE 100 - HA VAL 388 OK 14 99 - 14 - 4.0/635=2, 3164/3.2=2...(5) H GLU 67 - HA VAL 88 OK 13 87 - 16 - 3.9/3139=4, 3164/3.2=4...(5) H ILE 100 - HA VAL 88 OK 13 99 - 14 - 4.0/635=2, 3164/3.2=2...(5) HZ2 TRP 72 - HA VAL 388 lone 9 100 - 9 - 193/3.2=2, 3164/3.2=1 HZ2 TRP 72 - HA VAL 88 lone 9 100 - 9 - 193/3.2=2, 3164/3.2=1 H ARG 103 - HA VAL 388 lone 4 95 - 4 - H ARG 103 - HA VAL 88 lone 3 95 - 4 - HH2 TRP 72 - HA VAL 388 lone 3 63 - 6 - HH2 TRP 72 - HA VAL 88 lone 3 63 - 5 - H TRP 72 - HA VAL 388 lone 2 73 - 3 - H TRP 72 - HA VAL 88 lone 2 73 - 3 - Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A): 4 out of 8 assignments used, quality = 0.74: H GLN 91 + HA VAL 388 OK 42 99 - 42 - 4.6/3158=12, 1160/3.2=12...(9) H GLN 91 + HA VAL 88 OK 41 99 - 41 - 4.6/3158=12, 1160/3.2=12...(9) H ALA 115 + HA VAL 388 OK 13 76 - 17 - 565/3.6=3, 1286/3.2=2...(8) H ALA 115 + HA VAL 88 OK 12 76 - 16 - 565/3.6=3, 1286/3.2=2...(8) H VAL 119 - HA VAL 388 lone 6 81 - 7 - 4.0/357=1 H VAL 119 - HA VAL 88 lone 5 81 - 7 - 4.0/357=1 H GLY 128 - HA VAL 388 lone 1 90 - 1 - H GLY 128 - HA VAL 88 lone 1 90 - 1 - Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 2 out of 10 assignments used, quality = 0.98: H LEU 89 + HA VAL 88 OK 96 96 - 100 - 3.6=100 H LEU 89 + HA VAL 388 OK 57 96 - 60 - 401/3.0=16, 4.1/357=14...(11) H ALA 116 - HA VAL 388 OK 16 93 - 17 - 4.6/3155=3, 3166/3.2=2...(7) H ALA 116 - HA VAL 88 OK 16 93 - 17 - 4.6/3155=2, 3166/3.2=2...(6) H LEU 68 - HA VAL 388 OK 15 99 - 15 - 3163/3.2=3, 3166/3.2=2...(6) H LEU 68 - HA VAL 88 OK 15 99 - 15 - 3163/3.2=3, 3166/3.2=2...(6) H GLN 101 - HA VAL 388 OK 12 76 - 15 - 1138/3.2=3, 4.3/635=3...(5) H GLN 101 - HA VAL 88 OK 11 76 - 15 - 1138/3.2=3, 4.3/635=3...(5) H SER 79 - HA VAL 388 poor 8 81 - 10 - 3163/3.2=2, 3159/3.0=2...(4) H SER 79 - HA VAL 88 poor 8 81 - 10 - 3163/3.2=2, 3159/3.0=2...(4) 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 72 92 - 79 - 373=16, 3161/3.2=16...(21) Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 2 out of 2 assignments used, quality = 0.51: H PHE 92 + HA VAL 388 OK 30 92 - 33 - 2769/3.2=11, 4.6/3155=9...(8) H PHE 92 + HA VAL 88 OK 29 92 - 32 - 2769/3.2=11, 4.6/3155=9...(8) Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 8 out of 16 assignments used, quality = 0.93: H LEU 89 + HB VAL 88 OK 76 81 - 95 - 4.5=92, 4.7/3160=12...(5) H LEU 89 + HB VAL 388 OK 41 81 - 51 - 401/3.9=10, 4.7/3160=9...(9) H ALA 116 + HB VAL 388 OK 13 76 - 17 - 3166/2.1=3, ~3883=2...(8) H ALA 116 + HB VAL 88 OK 12 76 - 16 - 3166/2.1=3, ~3883=2...(8) H LEU 68 + HB VAL 388 OK 11 90 - 13 - 3163/2.1=4, 3166/2.1=2...(5) H LEU 68 + HB VAL 88 OK 11 90 - 12 - 3163/2.1=4, 3166/2.1=2...(5) H SER 79 + HB VAL 388 OK 10 96 - 11 - 3163/2.1=3, 2765/2.1=2 H SER 79 + HB VAL 88 OK 10 96 - 11 - 3163/2.1=3, 2765/2.1=2 H LEU 89 - HB2 PRO 426 poor 8 71 - 12 - 4.1/360=3, 3.6/356=2...(5) H LEU 89 - HB2 PRO 126 poor 8 71 - 12 - 4.1/360=3, 3.6/356=2...(5) H SER 79 - HB2 PRO 426 lone 4 86 - 5 - H SER 79 - HB2 PRO 126 lone 4 86 - 5 - 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 = 0.96: H VAL 88 + HB VAL 88 OK 90 92 - 98 - 3.9=94, 3161/2.1=22...(11) H VAL 88 + HB VAL 388 OK 66 92 - 72 - 3161/2.1=19, 2768/2.1=14...(16) H VAL 88 - HB2 PRO 426 OK 12 82 - 15 - 4.0/360=2, 3.0/356=2...(7) H VAL 88 - HB2 PRO 126 OK 12 82 - 15 - 4.0/360=2, 3.0/356=2...(7) Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.89: H VAL 88 + QG2 VAL 88 OK 72 92 - 79 - 4.0=56, 2768/2.1=14...(12) H VAL 88 + QG2 VAL 388 OK 61 92 - 67 - 1121=18, 2768/2.1=11...(18) Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A): 2 out of 2 assignments used, quality = 0.87: H ARG 66 + QG2 VAL 388 OK 64 97 - 67 - 944=18, 2767/2.1=16...(20) H ARG 66 + QG2 VAL 88 OK 64 97 - 66 - 944=17, 2767/2.1=16...(20) Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 6 out of 6 assignments used, quality = 0.85: H LEU 89 + QG2 VAL 88 OK 60 60 - 100 - 4.1=100 H LEU 89 + QG2 VAL 388 OK 33 60 - 55 - 3.6/357=12, 4.7/3161=12...(9) H LEU 68 + QG2 VAL 388 OK 16 73 - 22 - 4.6/8235=8, 4.6/3164=3...(6) H LEU 68 + QG2 VAL 88 OK 16 73 - 22 - 4.6/8235=8, 4.6/3164=3...(6) H SER 79 + QG2 VAL 388 OK 11 100 - 11 - 2765/2.1=2, 3159/2.1=2 H SER 79 + QG2 VAL 88 OK 11 100 - 11 - 2765/2.1=2, 3159/2.1=2 Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 3 out of 12 assignments used, quality = 0.96: QE PHE 47 + QG2 VAL 388 OK 75 98 - 76 - 316=21, 2.2/8237=20...(19) QE PHE 47 + QG2 VAL 88 OK 74 98 - 76 - 316=21, 2.2/8237=20...(19) H GLU 67 + QG2 VAL 388 OK 43 97 - 44 - 3.6/2429=10, 4.6/3162=10...(10) H GLU 67 - QG2 VAL 88 OK 42 97 - 44 - 3.6/2429=10, 4.6/3162=10...(10) H ILE 100 - QG2 VAL 388 OK 26 90 - 28 - 4.0/1610=10, 4.6/8230=4...(9) H ILE 100 - QG2 VAL 88 OK 25 90 - 28 - 4.0/1610=10, 4.6/8230=4...(9) HZ2 TRP 72 - QG2 VAL 388 OK 13 95 - 14 - 8.8/8236=3, 193/2.1=2 HZ2 TRP 72 - QG2 VAL 88 OK 13 95 - 14 - 8.8/8236=2, 193/2.1=2 HH2 TRP 72 - QG2 VAL 388 lone 7 83 - 9 - ~193=1 HH2 TRP 72 - QG2 VAL 88 lone 7 83 - 9 - ~193=1 H ARG 103 - QG2 VAL 388 lone 5 81 - 6 - H ARG 103 - QG2 VAL 88 lone 5 81 - 6 - 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 - 56 - 2.2/316=16, 3.8/294=12...(15) QD PHE 47 + QG2 VAL 88 OK 48 87 - 56 - 2.2/316=16, 3.8/294=12...(15) Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 4 out of 16 assignments used, quality = 0.91: H LEU 89 + QG1 VAL 88 OK 73 81 - 91 - 4.1=86, 3159/2.1=10...(8) H LEU 89 + QG1 VAL 388 OK 41 81 - 51 - 3.6/677=9, 4.1/3136=8...(13) H SER 79 + QG1 VAL 377 OK 26 95 - 27 - 297/4.2=7, 2766/2.1=7...(8) H SER 79 + QG1 VAL 77 OK 25 95 - 26 - 321/4.3=8, 2766/2.1=6...(7) H ALA 116 - QG1 VAL 388 OK 19 76 - 25 - 978/8300=3, 4.6/1297=2...(12) H ALA 116 - QG1 VAL 88 OK 18 76 - 24 - 978/8300=3, 4.6/1297=2...(12) H LEU 68 - QG1 VAL 388 OK 16 90 - 18 - 4.6/8195=5, 3163/2.1=3...(6) H LEU 68 - QG1 VAL 88 OK 16 90 - 17 - 4.6/8195=5, 3163/2.1=3...(6) H SER 79 - QG1 VAL 388 OK 10 96 - 11 - 3163/2.1=2, 3159/2.1=1, 1036=1 H SER 79 - QG1 VAL 88 OK 10 96 - 11 - 3163/2.1=2, 3159/2.1=1, 1036=1 H LEU 89 - QG1 VAL 377 lone 8 80 - 10 - 3.6/677=1, 4.1/3136=1...(4) H LEU 89 - QG1 VAL 77 lone 8 80 - 10 - 3.6/677=1, 4.1/3136=1...(4) H ALA 116 - QG1 VAL 377 lone 5 75 - 6 - H ALA 116 - QG1 VAL 77 lone 5 75 - 6 - H LEU 68 - QG1 VAL 377 lone 3 90 - 3 - H LEU 68 - QG1 VAL 77 lone 3 90 - 3 - Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.85: H VAL 88 + QG1 VAL 88 OK 68 76 - 90 - 4.0=78, 3161/2.1=20...(9) H VAL 88 + QG1 VAL 388 OK 52 76 - 69 - 3161/2.1=17, 3160/2.1=11...(17) H VAL 88 - QG1 VAL 377 poor 8 75 - 10 - 3.0/677=2, 1122=1, 4.0/3136=1 H VAL 88 - QG1 VAL 77 lone 8 75 - 10 - 3.0/677=2, 1122=1, 4.0/3136=1 Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 0 out of 20 assignments used, low quality = 0.31: HB2 PHE 92 - HA LEU 389 OK 17 100 - 17 - 4.1/2935=5, 2.5/3192=3...(5) HB2 PHE 92 - HA LEU 89 OK 17 100 - 17 - 4.1/2935=4, 2.5/3192=3...(5) HA CYS 69 - HA LEU 389 lone 9 97 - 9 - 473/2.9=2, ~1129=2...(4) HA CYS 69 - HA LEU 89 lone 9 97 - 9 - 473/3.0=2, ~1129=2...(4) HD2 ARG 66 - HA LEU 389 lone 5 89 - 6 - 473/2.9=2, 3185/3.9=1 HD2 ARG 66 - HA LEU 89 lone 5 89 - 6 - 473/3.0=2, 3185/3.9=1, 6.2/212=1 HE2 LYS 80 - HA GLN 382 lone 5 52 - 9 - 1054/3.0=7 HE2 LYS 80 - HA GLN 82 lone 5 52 - 9 - 1054/2.9=6 HE2 LYS 80 - HA LEU 389 lone 3 71 - 5 - 3185/3.9=1 HE2 LYS 80 - HA LEU 89 lone 3 71 - 5 - 3185/3.9=1 HB2 PHE 92 - HA GLN 382 lone 3 82 - 3 - HB2 PHE 92 - HA GLN 82 lone 3 82 - 3 - HD2 ARG 66 - HA GLN 382 lone 2 67 - 3 - 1054/3.0=2 HD2 ARG 66 - HA GLN 82 lone 2 67 - 3 - 1054/2.9=2 HA CYS 69 - HA GLN 382 lone 1 77 - 1 - HA CYS 69 - HA GLN 82 lone 1 77 - 1 - HB2 CYS 49 - HA LEU 389 lone 1 71 - 1 - HB2 CYS 49 - HA LEU 89 lone 1 71 - 1 - HB2 CYS 49 - HA GLN 382 lone 1 52 - 1 - HB2 CYS 49 - HA GLN 82 lone 1 52 - 1 - 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 80 100 - 81 - 2.1/853=10, 3184=9...(36) QD1 LEU 65 - HB3 LEU 389 OK 39 96 - 41 - 2357=4, 2.1/2371=4...(20) QD1 LEU 65 - HB3 LEU 89 OK 38 96 - 40 - 2357=4, 2.1/2371=4...(17) QD2 LEU 45 - HB3 LEU 389 OK 34 96 - 36 - 2.1/853=4, 3182/1.8=3...(17) QD2 LEU 45 - HB3 LEU 89 OK 34 96 - 35 - 2.1/853=4, 3182/1.8=3...(17) QD1 LEU 84 - HB3 LEU 89 OK 23 100 - 23 - 8318/3.0=4, 2.3/2999=4...(6) QD1 LEU 84 - HB3 LEU 389 OK 23 100 - 23 - 2.3/2999=4, 8318/3.0=4...(6) QD1 LEU 87 - HB3 LEU 389 OK 16 100 - 16 - ~3129=2, 4.7/1108=2...(6) QD1 LEU 87 - HB3 LEU 89 OK 15 100 - 15 - ~3129=2, 4.7/1108=2...(6) ?HB3 LEU 73 - HB3 LEU 389 lone 6 95 - 6 - 1132/3.9=1 ?HB3 LEU 73 - HB3 LEU 89 lone 6 95 - 6 - 1132/4.0=1 QD1 LEU 65 -?HB3 LEU 73 lone 2 45 - 4 - QD1 LEU 65 -?HB3 LEU 373 lone 2 45 - 4 - QD2 LEU 89 -?HB3 LEU 373 lone 1 50 - 3 - QD2 LEU 89 -?HB3 LEU 73 lone 1 50 - 3 - QD1 LEU 84 -?HB3 LEU 73 lone 1 51 - 2 - QD1 LEU 84 -?HB3 LEU 373 lone 1 51 - 2 - QD1 LEU 87 -?HB3 LEU 373 lone 1 51 - 2 - QD1 LEU 87 -?HB3 LEU 73 lone 1 51 - 2 - QD2 LEU 45 -?HB3 LEU 73 lone 0 45 - 1 - QD2 LEU 45 -?HB3 LEU 373 lone 0 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 78 96 - 82 - 2.1/853=10, 3176/1.8=9...(38) HB2 LEU 45 - HB3 LEU 389 OK 35 96 - 37 - 3.1/853=3, 2286=3...(20) HB2 LEU 45 - HB3 LEU 89 OK 34 96 - 36 - 3.1/853=3, 2286=3...(20) HB2 LEU 62 - HB3 LEU 389 OK 25 98 - 26 - ~3177=2, 2286=2...(11) QB LEU 84 - HB3 LEU 89 OK 25 96 - 26 - 2999=5, 8247/3.1=4...(8) QB LEU 84 - HB3 LEU 389 OK 25 96 - 26 - 2999=5, 8247/3.1=4...(8) HB2 LEU 86 - HB3 LEU 389 OK 24 81 - 30 - 2.9/1886=6, ~1888=4...(13) HB2 LEU 62 - HB3 LEU 89 OK 24 98 - 24 - ~3177=2, 2286=2...(11) HB2 LEU 86 - HB3 LEU 89 OK 24 81 - 30 - 2.9/1886=6, ~1888=4...(13) HG2 ARG 70 - HB3 LEU 389 lone 10 100 - 9 - 2574/3.1=2, ~2572=1 HG2 ARG 70 - HB3 LEU 89 lone 9 100 - 9 - 2574/3.1=2 QD LYS 80 - HB3 LEU 389 lone 8 100 - 8 - 2853/3.1=1 QD LYS 80 - HB3 LEU 89 lone 8 100 - 8 - 2853/3.1=1 HG3 ARG 103 - HB3 LEU 89 lone 3 100 - 3 - HG3 ARG 103 - HB3 LEU 389 lone 3 100 - 3 - HB2 LEU 62 -?HB3 LEU 373 lone 3 48 - 6 - HB2 LEU 62 -?HB3 LEU 73 lone 2 48 - 5 - HG3 PRO 109 - HB3 LEU 389 lone 1 100 - 1 - HG3 PRO 109 - HB3 LEU 89 lone 1 100 - 1 - HG LEU 89 -?HB3 LEU 373 lone 1 45 - 2 - HG3 ARG 123 - HB3 LEU 389 lone 1 98 - 1 - HG3 ARG 123 - HB3 LEU 89 lone 1 98 - 1 - HG LEU 89 -?HB3 LEU 73 lone 1 45 - 2 - QB LEU 84 -?HB3 LEU 73 lone 1 45 - 2 - QB LEU 84 -?HB3 LEU 373 lone 1 45 - 2 - HB2 LEU 86 -?HB3 LEU 373 lone 1 35 - 2 - HB2 LEU 86 -?HB3 LEU 73 lone 1 35 - 2 - HB2 ARG 108 - HB3 LEU 389 lone 1 83 - 1 - HB2 ARG 108 - HB3 LEU 89 lone 1 83 - 1 - 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 73 lone 0 45 - 1 - HB2 LEU 45 -?HB3 LEU 373 lone 0 45 - 1 - HG2 ARG 70 -?HB3 LEU 373 lone 0 51 - 1 - HG2 ARG 70 -?HB3 LEU 73 lone 0 51 - 1 - HG3 ARG 103 -?HB3 LEU 73 lone 0 51 - 1 - HG3 ARG 103 -?HB3 LEU 373 lone 0 51 - 1 - QD LYS 80 -?HB3 LEU 73 lone 0 51 - 1 - QD LYS 80 -?HB3 LEU 373 lone 0 51 - 1 - HG3 PRO 109 -?HB3 LEU 73 lone 0 50 - 0 - HG3 PRO 109 -?HB3 LEU 373 lone 0 50 - 0 - HG3 ARG 123 -?HB3 LEU 73 lone 0 48 - 0 - HG3 ARG 123 -?HB3 LEU 373 lone 0 48 - 0 - HB2 ARG 108 -?HB3 LEU 73 lone 0 36 - 0 - HB2 ARG 108 -?HB3 LEU 373 lone 0 36 - 0 - ?HB3 LEU 73 - HB3 LEU 89 lone 0 29 - 0 - ?HB3 LEU 73 - HB3 LEU 389 lone 0 29 - 0 - HG2 ARG 78 -?HB3 LEU 73 lone 0 30 - 0 - HG2 ARG 78 -?HB3 LEU 373 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 85 100 - 86 - 3172=11, 3.1/853=8...(40) HB2 PRO 38 - HB3 LEU 389 OK 11 100 - 11 - 8/3.0=1 HB2 PRO 38 - HB3 LEU 89 OK 10 100 - 10 - 8/3.0=1 HG2 PRO 58 - HB3 LEU 389 lone 9 97 - 9 - 362/3.0=1, 2178/3.9=1 HG2 PRO 58 - HB3 LEU 89 lone 8 97 - 9 - 362/3.0=1 HB VAL 119 - HB3 LEU 389 lone 8 100 - 8 - 3960/3.0=2 HB VAL 119 - HB3 LEU 89 lone 8 100 - 8 - 3960/3.0=1 HB2 GLN 64 - HB3 LEU 389 lone 6 96 - 7 - 4.3/933=2, 1144/4.6=1 HB2 GLN 64 - HB3 LEU 89 lone 6 96 - 7 - 4.3/933=2, 1144/4.3=1 HG3 GLU 67 - HB3 LEU 389 lone 4 89 - 5 - HG3 GLU 67 - HB3 LEU 89 lone 4 89 - 5 - HG3 GLU 85 - HB3 LEU 89 lone 4 96 - 4 - 5.2/1088=2 HG3 GLU 85 - HB3 LEU 389 lone 3 96 - 4 - 5.2/1088=1 HG3 GLU 76 - HB3 LEU 389 lone 3 95 - 3 - HG3 GLU 76 - HB3 LEU 89 lone 3 95 - 3 - HG3 GLU 114 - HB3 LEU 389 lone 3 100 - 3 - HG2 PRO 40 - HB3 LEU 389 lone 3 100 - 3 - HG3 GLU 114 - HB3 LEU 89 lone 3 100 - 3 - HG2 PRO 40 - HB3 LEU 89 lone 3 100 - 2 - QB GLN 107 - HB3 LEU 389 lone 2 63 - 3 - QB GLN 107 - HB3 LEU 89 lone 2 63 - 3 - HG2 PRO 97 - HB3 LEU 389 lone 2 95 - 2 - HG2 PRO 97 - HB3 LEU 89 lone 2 95 - 2 - HB2 LEU 89 -?HB3 LEU 373 lone 2 50 - 3 - HB2 LEU 89 -?HB3 LEU 73 lone 1 50 - 3 - QG GLU 54 - HB3 LEU 389 lone 1 99 - 1 - QG GLU 54 - HB3 LEU 89 lone 1 99 - 1 - QG GLU 54 -?HB3 LEU 373 lone 1 49 - 2 - 4.3/812=1 QG GLU 54 -?HB3 LEU 73 lone 1 49 - 2 - 4.3/812=1 HB2 GLN 64 -?HB3 LEU 373 lone 1 45 - 1 - HB2 GLN 64 -?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 - HB2 PRO 38 -?HB3 LEU 73 lone 0 50 - 1 - HB2 PRO 38 -?HB3 LEU 373 lone 0 50 - 1 - HG3 GLU 85 -?HB3 LEU 73 lone 0 45 - 1 - HG3 GLU 85 -?HB3 LEU 373 lone 0 45 - 1 - HB VAL 119 -?HB3 LEU 73 lone 0 51 - 1 - HB VAL 119 -?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 - HG3 GLU 114 -?HB3 LEU 73 lone 0 51 - 0 - HG3 GLU 114 -?HB3 LEU 373 lone 0 51 - 0 - HG2 PRO 58 -?HB3 LEU 73 lone 0 47 - 1 - HG2 PRO 58 -?HB3 LEU 373 lone 0 47 - 1 - 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 73 lone 0 50 - 0 - HG2 PRO 40 -?HB3 LEU 373 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 86 100 - 86 - 3171=14, 3.1/369=8...(40) HB3 LEU 65 - HB2 LEU 389 OK 38 96 - 40 - 175/3.0=3, ~171=3...(23) HB3 LEU 65 - HB2 LEU 89 OK 37 96 - 39 - 175/3.0=3, ~171=3...(22) HB3 LEU 86 - HB2 LEU 389 OK 36 100 - 36 - 2.9/1888=7, 3.1/3057=6...(15) HB3 LEU 86 - HB2 LEU 89 OK 35 100 - 36 - 2.9/1888=7, 3.1/3057=6...(15) HB3 LEU 62 - HB2 LEU 389 OK 20 76 - 26 - ~3177=2, 2297/3.9=2...(13) HB3 LEU 62 - HB2 LEU 89 OK 19 76 - 25 - ~3177=2, 2296/4.3=2...(13) ?HB3 LEU 73 - HB2 LEU 389 lone 2 84 - 3 - ?HB3 LEU 73 - HB2 LEU 89 lone 2 84 - 3 - 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 90 100 - 90 - 853/2.1=12, 1.8/3176=12...(40) HB3 LEU 65 - HG LEU 389 OK 36 96 - 38 - 3172/3.0=3, 179/2.1=3...(21) HB3 LEU 65 - HG LEU 89 OK 34 96 - 36 - 3172/3.0=3, 179/2.1=3...(20) HB3 LEU 86 - HG LEU 389 OK 33 100 - 33 - ~1886=4, ~1888=4...(16) HB3 LEU 86 - HG LEU 89 OK 32 100 - 32 - ~1886=4, ~1888=4...(15) HB3 LEU 62 - HG LEU 389 OK 20 76 - 27 - 2297/4.9=2, 2296/4.9=2...(10) HB3 LEU 62 - HG LEU 89 OK 18 76 - 24 - 3172/3.0=2, 866/4.3=2...(9) ?HB3 LEU 73 - HG LEU 389 lone 3 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 63 100 - 64 - 2.1/3181=8, 3.1/3176=5...(29) QD2 LEU 45 - HG LEU 389 OK 26 96 - 27 - 2.1/3181=4, 3182/3.0=2...(12) QD2 LEU 45 - HG LEU 89 OK 25 96 - 26 - 2.1/3181=4, 3182/3.0=2...(12) QD1 LEU 65 - HG LEU 389 OK 20 96 - 21 - 2357/3.0=2, 3.1/3173=2...(9) QD1 LEU 65 - HG LEU 89 OK 20 96 - 21 - 2357/3.0=2, 3.1/3173=2...(9) QD1 LEU 84 - HG LEU 89 OK 15 100 - 15 - ~8247=3, 8318/4.3=2...(5) QD1 LEU 84 - HG LEU 389 OK 15 100 - 15 - ~8247=3, 8318/4.3=2...(5) QD1 LEU 87 - HG LEU 389 OK 14 100 - 14 - 3.1/3129=5, ~8229=1 QD1 LEU 87 - HG LEU 89 OK 13 100 - 13 - 3.1/3129=5, ~8229=1 ?HB3 LEU 73 - HG LEU 389 lone 5 95 - 5 - ?HB3 LEU 73 - HG LEU 89 lone 4 95 - 4 - 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 87 96 - 91 - 369/2.1=12, 368=11...(40) HB2 PRO 38 - HG LEU 389 OK 11 97 - 11 - 8/4.3=1, 3171/3.0=1...(4) HB2 PRO 38 - HG LEU 89 lone 10 97 - 10 - 3171/3.0=1, 8/4.3=1, 3180/2.1=1 HB VAL 119 - HG LEU 389 lone 7 99 - 7 - 3960/4.3=1 HG2 PRO 58 - HG LEU 389 lone 7 89 - 8 - HB VAL 119 - HG LEU 89 lone 6 99 - 6 - 3960/4.3=1 HG2 PRO 58 - HG LEU 89 lone 6 89 - 7 - HB2 GLN 64 - HG LEU 389 lone 6 100 - 6 - 1144/4.9=2 HB2 GLN 64 - HG LEU 89 lone 4 100 - 4 - QB GLN 107 - HG LEU 389 lone 4 81 - 4 - ~3199=1, ~3194=1 QB GLN 107 - HG LEU 89 lone 4 81 - 4 - ~3199=1, ~3194=1 HG3 GLU 114 - HG LEU 389 lone 3 99 - 3 - HG3 GLU 67 - HG LEU 389 lone 3 73 - 4 - HG2 PRO 40 - HG LEU 389 lone 3 97 - 3 - HG3 GLU 114 - HG LEU 89 lone 3 99 - 3 - HG3 GLU 76 - HG LEU 389 lone 2 99 - 2 - HG2 PRO 40 - HG LEU 89 lone 2 97 - 2 - HG3 GLU 85 - HG LEU 389 lone 2 85 - 3 - HG3 GLU 67 - HG LEU 89 lone 2 73 - 3 - HG3 GLU 76 - HG LEU 89 lone 2 99 - 2 - HG3 GLU 85 - HG LEU 89 lone 2 85 - 3 - HG2 PRO 97 - HG LEU 389 lone 2 99 - 2 - HG2 PRO 97 - HG LEU 89 lone 1 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 0 68 - 1 - QG GLU 125 - HG LEU 89 lone 0 68 - 1 - Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 4 out of 16 assignments used, quality = 0.74: QD2 LEU 62 + HA LEU 389 OK 38 100 - 38 - 1133/2.9=7, 2311/3.6=4...(13) QD2 LEU 62 + HA LEU 89 OK 35 100 - 35 - 1133/3.0=6, 2311/3.6=4...(11) QD1 LEU 73 + HA LEU 389 OK 20 97 - 21 - 1133/2.9=4, 2.1/364=2...(5) QD1 LEU 73 + HA LEU 89 OK 20 97 - 20 - 1133/3.0=4, 2.1/364=1...(5) QD1 LEU 73 - HA GLN 382 poor 9 77 - 11 - 1073/3.6=7 QD1 LEU 73 - HA GLN 82 poor 9 77 - 11 - 1073/3.6=7 QD2 LEU 62 - HA GLN 382 lone 6 81 - 7 - 1073/3.6=2 QD2 LEU 62 - HA GLN 82 lone 6 81 - 7 - 1073/3.6=2 HB3 ARG 44 - HA GLN 82 lone 5 82 - 7 - ~1055=3, 1073/3.6=2, ~1060=1 HB3 ARG 44 - HA GLN 382 lone 5 82 - 6 - ~1055=3, 1073/3.6=2, ~1060=1 HB3 ARG 44 - HA LEU 389 lone 5 100 - 5 - 1133/2.9=1 HB3 ARG 44 - HA LEU 89 lone 5 100 - 5 - ?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 70 100 - 71 - 853=10, 1.8/3180=8...(36) HB3 LEU 65 - QD1 LEU 389 OK 21 96 - 22 - 3184/2.1=2, 3173/2.1=2...(9) HB3 LEU 65 - QD1 LEU 89 OK 21 96 - 22 - 3184/2.1=2, 3172/3.1=2...(9) HB3 LEU 86 - QD1 LEU 389 OK 20 100 - 21 - ~1886=2, ~1888=2...(7) HB3 LEU 86 - QD1 LEU 89 OK 20 100 - 20 - ~1886=2, ~1888=2...(7) HB3 LEU 89 - QD1 LEU 345 OK 18 60 - 29 - 853=4, 1.8/369=4...(10) HB3 LEU 89 - QD1 LEU 45 OK 17 60 - 29 - 853=4, 1.8/369=3...(10) HB3 LEU 62 - QD1 LEU 389 OK 12 76 - 16 - 2296/4.4=1, 3173/2.1=1...(7) HB3 LEU 62 - QD1 LEU 89 OK 11 76 - 15 - 2296/4.8=1, 3184/2.1=1...(6) HB3 LEU 62 - QD1 LEU 345 poor 9 39 - 24 - 2285/3.1=2, 3184/2.1=2...(5) HB3 LEU 62 - QD1 LEU 45 poor 9 39 - 23 - 2285/3.1=2, 3184/2.1=2...(5) HB3 LEU 86 - QD1 LEU 45 lone 3 61 - 4 - HB3 LEU 86 - QD1 LEU 345 lone 2 61 - 4 - HB3 LEU 65 - QD1 LEU 345 lone 2 54 - 4 - HB3 LEU 65 - QD1 LEU 45 lone 2 54 - 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 59 100 - 59 - 3181=9, 3174/2.1=6...(28) HB2 LEU 45 - QD1 LEU 45 OK 44 45 - 97 - 3.1=96, ~1942=6...(12) HB2 LEU 45 - QD1 LEU 345 OK 23 45 - 52 - 1.8/1947=7, 4.0/688=5...(27) HB2 LEU 45 - QD1 LEU 389 OK 21 85 - 25 - 1.8/1947=3, 3.0/1938=2...(10) HB2 LEU 45 - QD1 LEU 89 OK 21 85 - 25 - 1.8/1947=3, 3.0/1938=2...(10) HG LEU 89 - QD1 LEU 345 OK 15 60 - 25 - 3181=4, 3.0/853=2...(8) HG LEU 89 - QD1 LEU 45 OK 14 60 - 24 - 3181=4, 3.0/853=2...(7) HB2 LEU 62 - QD1 LEU 389 OK 12 90 - 13 - 1.8/3178=1, 1878/4.4=1 HB2 LEU 62 - QD1 LEU 89 OK 11 90 - 13 - 1.8/3178=1 QB LEU 84 - QD1 LEU 389 OK 10 85 - 12 - 8247=3, 2999/3.1=2, 322/2.1=1 HB2 LEU 62 - QD1 LEU 45 OK 10 50 - 21 - 42/2.1=2, 45/3.1=1...(5) QB LEU 84 - QD1 LEU 89 OK 10 85 - 12 - 8247=3, 2999/3.1=2, 322/2.1=1 HB2 LEU 62 - QD1 LEU 345 OK 10 50 - 21 - 42/2.1=2, 45/3.1=1...(6) QD LYS 80 - QD1 LEU 345 poor 9 60 - 16 - 2853/2.1=3, ~3185=1...(5) QD LYS 80 - QD1 LEU 45 poor 9 60 - 15 - 2853/2.1=2, ~3185=1...(5) HB2 LEU 86 - QD1 LEU 389 poor 8 63 - 14 - 1.8/3178=2, ~1886=2...(5) HB2 LEU 86 - QD1 LEU 89 poor 8 63 - 13 - 1.8/3178=2, ~1886=2...(5) QB LEU 84 - QD1 LEU 45 poor 7 45 - 16 - 8247=5, 322/2.1=2, 319/4.0=1 QB LEU 84 - QD1 LEU 345 poor 7 45 - 16 - 8247=5, 322/2.1=2, 319/4.0=1 HG2 ARG 70 - QD1 LEU 389 lone 7 99 - 7 - 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 - QD LYS 80 - QD1 LEU 89 lone 5 100 - 5 - HG2 ARG 70 - QD1 LEU 345 lone 2 58 - 3 - HG2 ARG 70 - QD1 LEU 45 lone 2 58 - 3 - HG3 ARG 103 - QD1 LEU 389 lone 1 99 - 1 - HG3 ARG 103 - QD1 LEU 89 lone 1 99 - 1 - HG3 PRO 109 - QD1 LEU 389 lone 1 96 - 1 - HG3 PRO 109 - QD1 LEU 89 lone 1 96 - 1 - HG3 PRO 109 - QD1 LEU 45 lone 1 54 - 1 - HG3 PRO 109 - QD1 LEU 345 lone 1 54 - 1 - HB2 LEU 86 - QD1 LEU 45 lone 1 31 - 2 - HB2 LEU 86 - QD1 LEU 345 lone 1 31 - 2 - HB3 ARG 108 - QD1 LEU 389 lone 1 65 - 1 - HB3 ARG 108 - QD1 LEU 89 lone 0 65 - 1 - HG3 ARG 123 - QD1 LEU 89 lone 0 90 - 0 - HG3 ARG 123 - QD1 LEU 389 lone 0 90 - 0 - HG3 ARG 103 - QD1 LEU 45 lone 0 59 - 1 - HB2 ARG 108 - QD1 LEU 89 lone 0 65 - 0 - HB2 ARG 108 - QD1 LEU 389 lone 0 65 - 0 - HG3 ARG 103 - QD1 LEU 345 lone 0 59 - 0 - HG3 ARG 123 - QD1 LEU 45 lone 0 50 - 0 - HG3 ARG 123 - QD1 LEU 345 lone 0 50 - 0 - HB2 ARG 108 - QD1 LEU 45 lone 0 33 - 0 - HB2 ARG 108 - QD1 LEU 345 lone 0 33 - 0 - HB3 ARG 108 - QD1 LEU 345 lone 0 33 - 0 - HB3 ARG 108 - QD1 LEU 45 lone 0 33 - 0 - ?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 71 96 - 75 - 369=10, 1.8/853=9...(36) HB2 LEU 89 - QD1 LEU 345 OK 17 54 - 32 - 369=5, 1.8/853=4...(12) HB2 LEU 89 - QD1 LEU 45 OK 17 54 - 31 - 369=4, 1.8/853=4...(12) HB2 PRO 38 - QD1 LEU 389 lone 7 97 - 7 - HB2 PRO 38 - QD1 LEU 89 lone 6 97 - 6 - HB VAL 119 - QD1 LEU 389 lone 4 99 - 4 - HG2 PRO 58 - QD1 LEU 389 lone 4 89 - 5 - HB VAL 119 - QD1 LEU 89 lone 4 99 - 4 - HG2 PRO 58 - QD1 LEU 89 lone 4 89 - 4 - HB2 GLN 64 - QD1 LEU 389 lone 4 100 - 4 - 1144/4.4=1 HB2 GLN 64 - QD1 LEU 89 lone 3 100 - 3 - HG3 GLU 114 - QD1 LEU 389 lone 3 99 - 3 - HG3 GLU 114 - QD1 LEU 89 lone 3 99 - 3 - QB GLN 107 - QD1 LEU 389 lone 3 81 - 3 - 3.3/3194=1 QB GLN 107 - QD1 LEU 89 lone 3 81 - 3 - 3.3/3194=1 HG3 GLU 85 - QD1 LEU 389 lone 2 85 - 3 - HG3 GLU 85 - QD1 LEU 89 lone 2 85 - 3 - HG3 GLU 67 - QD1 LEU 389 lone 2 73 - 2 - HG2 PRO 40 - QD1 LEU 389 lone 2 97 - 2 - HG3 GLU 67 - QD1 LEU 89 lone 2 73 - 2 - HG2 PRO 40 - QD1 LEU 89 lone 2 97 - 2 - HG3 GLU 76 - QD1 LEU 389 lone 1 99 - 1 - HG3 GLU 76 - QD1 LEU 89 lone 1 99 - 1 - HG2 PRO 97 - QD1 LEU 389 lone 1 99 - 1 - HG2 PRO 97 - 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 - HB2 GLN 64 - QD1 LEU 45 lone 1 60 - 1 - HB2 GLN 64 - QD1 LEU 345 lone 1 60 - 1 - HG3 GLU 85 - QD1 LEU 345 lone 1 45 - 1 - HG3 GLU 85 - QD1 LEU 45 lone 1 45 - 1 - HG3 GLU 114 - QD1 LEU 345 lone 1 58 - 1 - HG3 GLU 114 - QD1 LEU 45 lone 1 58 - 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 - HB2 PRO 38 - QD1 LEU 345 lone 0 56 - 1 - HB2 PRO 38 - QD1 LEU 45 lone 0 56 - 1 - HB VAL 119 - QD1 LEU 45 lone 0 58 - 1 - HB VAL 119 - QD1 LEU 345 lone 0 58 - 1 - HG2 PRO 40 - QD1 LEU 345 lone 0 56 - 1 - HG2 PRO 40 - QD1 LEU 45 lone 0 56 - 1 - HG3 GLU 76 - QD1 LEU 345 lone 0 59 - 0 - HG3 GLU 76 - QD1 LEU 45 lone 0 59 - 0 - HG2 PRO 58 - QD1 LEU 345 lone 0 48 - 1 - HG2 PRO 58 - QD1 LEU 45 lone 0 48 - 1 - QG GLU 125 - QD1 LEU 389 lone 0 68 - 0 - QG GLU 125 - QD1 LEU 89 lone 0 68 - 0 - QG GLU 54 - QD1 LEU 45 lone 0 52 - 0 - QG GLU 54 - QD1 LEU 345 lone 0 52 - 0 - HG3 GLU 67 - QD1 LEU 345 lone 0 38 - 0 - HG3 GLU 67 - QD1 LEU 45 lone 0 38 - 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 68 100 - 68 - 369/3.0=7, 853/3.0=7...(29) QD1 LEU 45 - HG LEU 389 OK 30 100 - 30 - 853/3.0=3, 369/3.0=3...(14) QD1 LEU 45 - HG LEU 89 OK 29 100 - 29 - 853/3.0=3, 369/3.0=3...(14) HG LEU 73 - HG LEU 389 lone 5 65 - 8 - HG LEU 73 - HG LEU 89 lone 5 65 - 7 - QD2 LEU 93 - HG LEU 389 lone 4 81 - 4 - QD2 LEU 93 - HG LEU 89 lone 3 81 - 4 - ?HB3 LEU 73 - HG LEU 389 lone 3 99 - 3 - ?HB3 LEU 73 - HG LEU 89 lone 2 99 - 2 - 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 75 96 - 79 - 3180/2.1=9, 370=9...(36) HB2 LEU 89 - QD2 LEU 345 OK 31 92 - 34 - 369/2.1=4, 370=4...(18) HB2 LEU 89 - QD2 LEU 45 OK 31 92 - 33 - 369/2.1=4, 370=4...(17) HB2 PRO 38 - QD2 LEU 389 lone 8 97 - 8 - 3176/2.1=1 HB2 PRO 38 - QD2 LEU 89 lone 8 97 - 8 - HB VAL 119 - QD2 LEU 389 lone 6 99 - 6 - 3960/3.9=1 HB2 GLN 64 - QD2 LEU 389 lone 6 100 - 6 - 1144/4.4=1, 4.3/936=1 HB VAL 119 - QD2 LEU 89 lone 6 99 - 6 - 3960/3.9=1 HB2 GLN 64 - QD2 LEU 89 lone 5 100 - 5 - 1144/4.8=1 HG2 PRO 58 - QD2 LEU 389 lone 5 89 - 6 - HG2 PRO 58 - QD2 LEU 89 lone 5 89 - 5 - HG3 GLU 114 - QD2 LEU 389 lone 4 99 - 4 - HG3 GLU 114 - QD2 LEU 89 lone 4 99 - 4 - QB GLN 107 - QD2 LEU 389 lone 3 81 - 4 - 3.3/3199=1 QB GLN 107 - QD2 LEU 89 lone 3 81 - 4 - 3.3/3199=1 HG3 GLU 85 - QD2 LEU 389 lone 3 85 - 4 - HG3 GLU 85 - QD2 LEU 89 lone 3 85 - 3 - HG3 GLU 67 - QD2 LEU 389 lone 3 73 - 4 - HG3 GLU 67 - QD2 LEU 89 lone 2 73 - 3 - HG3 GLU 76 - QD2 LEU 389 lone 2 99 - 2 - HG3 GLU 76 - QD2 LEU 89 lone 2 99 - 2 - HG2 PRO 40 - QD2 LEU 389 lone 2 97 - 2 - HG2 PRO 40 - QD2 LEU 89 lone 2 97 - 2 - HG2 PRO 97 - QD2 LEU 389 lone 2 99 - 2 - HG2 PRO 97 - QD2 LEU 89 lone 2 99 - 2 - HB2 GLN 64 - QD2 LEU 345 lone 2 98 - 2 - HB2 GLN 64 - QD2 LEU 45 lone 2 98 - 2 - QG GLU 54 - QD2 LEU 389 lone 1 93 - 1 - QB GLN 107 - QD2 LEU 345 lone 1 77 - 2 - QB GLN 107 - QD2 LEU 45 lone 1 77 - 2 - HG3 GLU 85 - QD2 LEU 345 lone 1 81 - 2 - QG GLU 54 - QD2 LEU 89 lone 1 93 - 1 - HG3 GLU 85 - QD2 LEU 45 lone 1 81 - 2 - HB VAL 119 - QD2 LEU 45 lone 1 96 - 1 - HB VAL 119 - QD2 LEU 345 lone 1 96 - 1 - HG2 PRO 97 - QD2 LEU 345 lone 1 97 - 1 - HG2 PRO 97 - QD2 LEU 45 lone 1 97 - 1 - HB2 PRO 38 - QD2 LEU 45 lone 1 94 - 1 - HB2 PRO 38 - QD2 LEU 345 lone 1 94 - 1 - HG3 GLU 76 - QD2 LEU 345 lone 1 97 - 1 - HG3 GLU 76 - QD2 LEU 45 lone 1 97 - 1 - HG3 GLU 114 - QD2 LEU 345 lone 1 96 - 1 - HG3 GLU 114 - QD2 LEU 45 lone 1 96 - 1 - HG2 PRO 58 - QD2 LEU 45 lone 1 85 - 1 - HG2 PRO 58 - QD2 LEU 345 lone 1 85 - 1 - QG GLU 54 - QD2 LEU 45 lone 0 90 - 1 - QG GLU 54 - QD2 LEU 345 lone 0 90 - 1 - HG3 GLU 67 - QD2 LEU 45 lone 0 70 - 1 - HG3 GLU 67 - QD2 LEU 345 lone 0 70 - 1 - HG2 PRO 40 - QD2 LEU 45 lone 0 94 - 0 - HG2 PRO 40 - QD2 LEU 345 lone 0 94 - 0 - QG GLU 125 - QD2 LEU 389 lone 0 68 - 0 - QG GLU 125 - QD2 LEU 89 lone 0 68 - 0 - 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 70 81 - 86 - 3.1=79, 1.8/1942=11...(12) HG LEU 89 + QD2 LEU 389 OK 52 100 - 53 - 3174=6, 3181/2.1=6...(28) HB2 LEU 45 - QD2 LEU 345 OK 37 81 - 45 - 1.8/1942=6, 3.0/1937=4...(24) HG LEU 89 - QD2 LEU 345 OK 20 98 - 21 - 3181/2.1=3, 3174=3...(8) HG LEU 89 - QD2 LEU 45 OK 20 98 - 20 - 3181/2.1=3, 3174=3...(8) HB2 LEU 45 - QD2 LEU 389 OK 18 85 - 21 - 1.8/1942=3, 3.0/1937=2...(7) HB2 LEU 45 - QD2 LEU 89 OK 18 85 - 21 - 1.8/1942=2, 3.0/1937=2...(6) HB2 LEU 62 - QD2 LEU 45 OK 17 87 - 20 - 3.0/1942=1, 1.8/3184=1...(6) HB2 LEU 62 - QD2 LEU 345 OK 17 87 - 20 - 1.8/3184=1, 42/2.1=1...(5) QD LYS 80 - QD2 LEU 345 OK 17 98 - 18 - 2853=2, 2.5/3185=2...(5) QD LYS 80 - QD2 LEU 45 OK 17 98 - 17 - 2853=2, 2.5/3185=2...(5) QB LEU 84 - QD2 LEU 45 OK 14 81 - 17 - 8247/2.1=4, 322=2, 2.5/318=1 QB LEU 84 - QD2 LEU 345 OK 14 81 - 17 - 8247/2.1=4, 322=2, 2.5/318=1 QB LEU 84 - QD2 LEU 389 OK 12 85 - 14 - 8247/2.1=3, 2999/3.1=2...(4) QB LEU 84 - QD2 LEU 89 OK 12 85 - 14 - 8247/2.1=3, 2999/3.1=2...(4) HB2 LEU 62 - QD2 LEU 389 OK 12 90 - 13 - HB2 LEU 62 - QD2 LEU 89 OK 11 90 - 12 - HG2 ARG 70 - QD2 LEU 389 lone 9 99 - 9 - 2574=2, 1.8/2572=1 HG2 ARG 70 - QD2 LEU 89 lone 9 99 - 9 - 2574=2, 1.8/2572=1 HB2 LEU 86 - QD2 LEU 389 poor 8 63 - 13 - 1.8/3184=2, 3.1/3049=2...(5) HB2 LEU 86 - QD2 LEU 89 poor 8 63 - 13 - 1.8/3184=2, 3.1/3049=1...(5) QD LYS 80 - QD2 LEU 389 lone 6 100 - 6 - QD LYS 80 - QD2 LEU 89 lone 6 100 - 6 - HG2 ARG 70 - QD2 LEU 345 lone 4 96 - 4 - HG2 ARG 70 - QD2 LEU 45 lone 4 96 - 4 - HB2 LEU 86 - QD2 LEU 45 lone 2 59 - 3 - HB2 LEU 86 - QD2 LEU 345 lone 1 59 - 2 - HG3 PRO 109 - QD2 LEU 45 lone 1 92 - 1 - HG3 PRO 109 - QD2 LEU 345 lone 1 92 - 1 - HG3 PRO 109 - QD2 LEU 389 lone 1 96 - 1 - HG3 PRO 109 - QD2 LEU 89 lone 1 96 - 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 - 1 - HB3 ARG 108 - QD2 LEU 89 lone 1 65 - 1 - HG3 ARG 103 - QD2 LEU 45 lone 0 97 - 0 - HG3 ARG 123 - QD2 LEU 89 lone 0 90 - 1 - HG3 ARG 123 - QD2 LEU 389 lone 0 90 - 1 - HG3 ARG 103 - QD2 LEU 345 lone 0 97 - 0 - HB2 ARG 108 - QD2 LEU 89 lone 0 65 - 1 - HB2 ARG 108 - QD2 LEU 389 lone 0 65 - 1 - HB2 ARG 108 - QD2 LEU 45 lone 0 62 - 1 - HB2 ARG 108 - QD2 LEU 345 lone 0 62 - 0 - HG3 ARG 123 - QD2 LEU 45 lone 0 87 - 0 - HG3 ARG 123 - QD2 LEU 345 lone 0 87 - 0 - HB3 ARG 108 - QD2 LEU 45 lone 0 62 - 0 - HB3 ARG 108 - QD2 LEU 345 lone 0 62 - 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 45 lone 0 28 - 0 - ?HB3 LEU 73 - QD2 LEU 345 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 = 0.97: HB3 LEU 89 + QD2 LEU 89 OK 92 100 - 92 - 3.1=90, 3.0/856=5...(7) HB3 LEU 89 + QD2 LEU 389 OK 61 100 - 61 - 853/2.1=6, 1.8/3182=5...(35) HB3 LEU 89 - QD2 LEU 345 OK 22 98 - 23 - 853/2.1=3, 1.8/3182=2...(8) HB3 LEU 89 - QD2 LEU 45 OK 22 98 - 22 - 853/2.1=3, 1.8/3182=2...(8) HB3 LEU 65 - QD2 LEU 389 OK 22 96 - 23 - 179=2, 3178/2.1=2...(10) HB3 LEU 65 - QD2 LEU 89 OK 21 96 - 22 - 179=2, 3178/2.1=2...(9) HB3 LEU 86 - QD2 LEU 389 OK 18 100 - 19 - ~1886=2, 3.1/3049=2...(8) HB3 LEU 86 - QD2 LEU 89 OK 18 100 - 18 - ~1886=2, 3.1/3049=2...(8) HB3 LEU 62 - QD2 LEU 345 OK 15 72 - 21 - 3.0/1942=1, 2285/3.1=1...(6) HB3 LEU 62 - QD2 LEU 45 OK 15 72 - 21 - 3.0/1942=1, 2285/3.1=1...(5) HB3 LEU 62 - QD2 LEU 389 OK 11 76 - 14 - 2296/4.4=1 HB3 LEU 62 - QD2 LEU 89 poor 10 76 - 13 - HB3 LEU 86 - QD2 LEU 45 lone 3 98 - 3 - HB3 LEU 65 - QD2 LEU 345 lone 3 92 - 4 - HB3 LEU 65 - QD2 LEU 45 lone 3 92 - 4 - HB3 LEU 86 - QD2 LEU 345 lone 3 98 - 3 - ?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 0 80 - 1 - ?HB3 LEU 73 - QD2 LEU 45 lone 0 80 - 1 - Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 8 out of 20 assignments used, quality = 0.77: HB2 PHE 92 + QD2 LEU 389 OK 24 100 - 24 - 2.5/3200=7, 3168/3.9=5...(7) HB2 PHE 92 + QD2 LEU 89 OK 23 100 - 24 - 2.5/3200=7, 3168/3.9=5...(6) HE2 LYS 80 + QD2 LEU 345 OK 20 83 - 25 - 2.5/2853=5, 2870/2.1=3...(9) HE2 LYS 80 + QD2 LEU 45 OK 20 83 - 24 - 2.5/2853=5, 2870/2.1=3...(9) HB2 PHE 92 + QD2 LEU 345 OK 12 98 - 12 - 2.5/3200=5, 3234=2...(4) HB2 PHE 92 + QD2 LEU 45 OK 12 98 - 12 - 2.5/3200=5, 3234=2...(4) HA CYS 69 + QD2 LEU 389 OK 11 89 - 12 - 3168/3.9=2, 473/4.8=2...(6) HA CYS 69 + QD2 LEU 89 OK 11 89 - 12 - 3168/3.9=2, 473/4.7=2...(6) HE2 LYS 80 - QD2 LEU 389 poor 9 87 - 10 - 2.5/2853=2 HE2 LYS 80 - QD2 LEU 89 poor 9 87 - 10 - 2.5/2853=2 HD2 ARG 66 - QD2 LEU 389 lone 9 97 - 9 - 473/4.8=1, 3168/3.9=1...(4) HD2 ARG 66 - QD2 LEU 89 lone 9 97 - 9 - 473/4.7=2, 3168/3.9=1...(4) HD2 ARG 66 - QD2 LEU 345 lone 4 94 - 4 - HD2 ARG 66 - QD2 LEU 45 lone 4 94 - 4 - HA CYS 69 - QD2 LEU 345 lone 2 85 - 3 - HA CYS 69 - QD2 LEU 45 lone 2 85 - 2 - HB2 CYS 49 - QD2 LEU 389 lone 1 87 - 2 - HB2 CYS 49 - QD2 LEU 89 lone 1 87 - 2 - HB2 CYS 49 - QD2 LEU 45 lone 1 83 - 1 - HB2 CYS 49 - QD2 LEU 345 lone 1 83 - 1 - Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 6 out of 10 assignments used, quality = 0.88: H GLU 90 + HG LEU 389 OK 57 85 - 68 - 1145=16, 4.3/3176=10...(15) H GLU 90 + HG LEU 89 OK 45 85 - 53 - 1144/3.0=14, 1145=13...(9) H ALA 117 + HG LEU 389 OK 21 99 - 21 - 1889/3.0=4, 1891/3.0=4...(6) H ALA 117 + HG LEU 89 OK 19 99 - 20 - 1889/3.0=4, 1891/3.0=4...(6) H GLY 94 + HG LEU 389 OK 11 98 - 11 - 430/1167=2, 430/1167=2...(5) H GLY 94 + HG LEU 89 OK 11 98 - 11 - 430/1167=2, 430/1167=2...(5) H VAL 77 - HG LEU 389 lone 3 92 - 4 - H VAL 77 - HG LEU 89 lone 3 92 - 4 - H ALA 61 - HG LEU 89 lone 3 76 - 4 - ~1598=1 H ALA 61 - HG LEU 389 lone 3 76 - 3 - Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 3 out of 12 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 98 100 - 98 - 5.3=94, 3196/2.1=14...(13) H LEU 89 + HG LEU 389 OK 83 100 - 83 - 4.6/1145=12, 4.0/3176=11...(22) H ALA 116 + HG LEU 389 OK 46 100 - 46 - 979/2.1=6, 3189/3.0=5...(17) H ALA 116 - HG LEU 89 OK 42 100 - 43 - 979/2.1=6, 3189/3.0=5...(16) H GLN 59 - HG LEU 389 OK 13 85 - 16 - 3188/3.0=2, 404/4.9=2...(8) H GLN 59 - HG LEU 89 OK 12 85 - 14 - 3188/3.0=2, 3189/3.0=2...(6) H LEU 68 - HG LEU 389 lone 9 100 - 9 - 404/4.9=1, 3189/3.0=1...(4) H LEU 68 - HG LEU 89 lone 8 100 - 8 - 3189/3.0=1, 3198/2.1=1 H GLN 101 - HG LEU 389 lone 6 96 - 6 - H GLN 101 - HG LEU 89 lone 5 96 - 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 70 99 - 71 - 1131=10, 3189/1.8=9...(23) H ALA 116 - HB3 LEU 389 OK 39 99 - 39 - 2.9/8139=6, 3189/1.8=5...(16) H ALA 116 - HB3 LEU 89 OK 38 99 - 38 - 2.9/8139=6, 3189/1.8=5...(16) H GLN 59 - HB3 LEU 389 OK 13 97 - 13 - 3189/1.8=1, 3191/3.0=1 H GLN 59 - HB3 LEU 89 OK 12 97 - 13 - 3189/1.8=1, 3191/3.0=1 H LEU 68 - HB3 LEU 389 lone 8 95 - 9 - 3189/1.8=1, 404/4.6=1 H LEU 68 - HB3 LEU 89 lone 8 95 - 9 - 3189/1.8=1, 404/4.3=1 H GLN 101 - HB3 LEU 389 lone 5 100 - 5 - H GLN 101 - HB3 LEU 89 lone 5 100 - 5 - H LEU 89 -?HB3 LEU 373 lone 2 48 - 4 - H LEU 89 -?HB3 LEU 73 lone 2 48 - 4 - H GLY 127 - HB3 LEU 389 lone 1 97 - 1 - H GLY 127 - HB3 LEU 89 lone 1 97 - 1 - H GLN 59 -?HB3 LEU 373 lone 1 47 - 2 - H GLN 59 -?HB3 LEU 73 lone 1 47 - 2 - H ALA 116 -?HB3 LEU 373 lone 1 49 - 2 - H ALA 116 -?HB3 LEU 73 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 67 100 - 67 - 1131/1.8=9, 3.0/362=8...(20) H ALA 116 - HB2 LEU 389 OK 37 100 - 37 - 3188/1.8=5, ~8139=4...(15) H ALA 116 - HB2 LEU 89 OK 36 100 - 36 - 3188/1.8=4, ~8139=4...(14) H GLN 59 - HB2 LEU 389 OK 11 85 - 13 - 3188/1.8=1, 3191/3.0=1 H GLN 59 - HB2 LEU 89 OK 10 85 - 12 - 3188/1.8=1, 3191/3.0=1 H LEU 68 - HB2 LEU 389 lone 8 100 - 8 - 3.6/1888=1, 404/4.6=1 H LEU 68 - HB2 LEU 89 lone 8 100 - 8 - 3.6/1888=1, 404/4.3=1 H GLN 101 - HB2 LEU 389 lone 4 96 - 5 - H GLN 101 - HB2 LEU 89 lone 4 96 - 4 - H GLY 127 - HB2 LEU 389 lone 1 85 - 1 - 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): 6 out of 24 assignments used, quality = 0.91: H GLN 82 + HA GLN 82 OK 76 76 - 100 - 2.9=100 H GLN 82 + HA GLN 382 OK 22 76 - 29 - 338/3.6=9, 341=8...(9) H GLU 85 + HA GLN 82 OK 19 75 - 26 - 385=9, 356/3.6=7...(5) H GLU 85 + HA GLN 382 OK 19 75 - 26 - 385=9, 356/3.6=8...(5) H GLU 85 + HA LEU 89 OK 15 96 - 16 - 385=6, 4.9/8318=2...(4) H GLU 85 + HA LEU 389 OK 15 96 - 15 - 385=5, 4.5/381=2...(4) HE21 GLN 71 - HA GLN 382 lone 4 82 - 5 - HE21 GLN 71 - HA GLN 82 lone 4 82 - 5 - H LEU 118 - HA LEU 389 lone 3 65 - 5 - H LEU 118 - HA LEU 89 lone 3 65 - 5 - H GLN 82 - HA LEU 389 lone 3 97 - 3 - H GLN 82 - HA LEU 89 lone 3 97 - 3 - H LEU 118 - HA GLN 382 lone 2 47 - 5 - 4.8/3942=1 H LEU 118 - HA GLN 82 lone 2 47 - 4 - 4.8/3942=1 H ALA 43 - HA GLN 82 lone 1 82 - 2 - H ALA 43 - HA GLN 382 lone 1 82 - 2 - HE21 GLN 71 - HA LEU 389 lone 1 100 - 1 - HE21 GLN 71 - HA LEU 89 lone 1 100 - 1 - H ALA 43 - HA LEU 389 lone 1 100 - 1 - H ALA 43 - HA LEU 89 lone 1 100 - 1 - H ALA 42 - HA LEU 389 lone 1 92 - 1 - H ALA 42 - HA LEU 89 lone 1 92 - 1 - H ALA 42 - HA GLN 382 lone 1 71 - 1 - H ALA 42 - HA GLN 82 lone 1 71 - 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 57 100 - 57 - 451=7, 1131/3.0=6...(18) H ALA 116 - HA LEU 389 OK 33 100 - 33 - 3189/3.0=3, 3188/3.0=3...(12) H ALA 116 - HA LEU 89 OK 32 100 - 32 - 3189/3.0=3, 3188/3.0=3...(11) H GLN 59 - HA LEU 389 OK 12 85 - 14 - 404/3.6=1, 3188/3.0=1 H GLN 59 - HA LEU 89 OK 12 85 - 14 - 404/3.6=1, 3188/3.0=1 H LEU 68 - HA LEU 389 lone 8 100 - 8 - 404/3.6=1 H LEU 68 - HA LEU 89 lone 8 100 - 8 - 404/3.6=1 H GLN 101 - HA LEU 389 lone 6 96 - 6 - H GLN 101 - HA LEU 89 lone 6 96 - 6 - H LEU 89 - HA GLN 382 lone 3 83 - 4 - H LEU 89 - HA GLN 82 lone 3 83 - 4 - H ALA 116 - HA GLN 382 lone 3 82 - 4 - H ALA 116 - HA GLN 82 lone 3 82 - 3 - H GLN 59 - HA GLN 82 lone 2 64 - 3 - H GLN 59 - HA GLN 382 lone 2 64 - 3 - H LEU 68 - HA GLN 382 lone 2 82 - 2 - 349/3.6=1 H LEU 68 - HA GLN 82 lone 2 82 - 2 - 349/3.6=1 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 82 lone 0 64 - 1 - H GLY 127 - HA GLN 382 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 = 0.86: QD PHE 92 + HA LEU 389 OK 31 98 - 32 - 2.5/3168=8, 4.5/2935=7...(7) QD PHE 92 + HA LEU 89 OK 31 98 - 31 - 2.5/3168=8, 4.5/2935=6...(7) HE22 GLN 107 + HA GLN 382 OK 26 78 - 33 - 503=6, ~2932=4, ~3625=4...(11) HE22 GLN 107 + HA GLN 82 OK 26 78 - 33 - 503=6, ~2932=4, ~3625=4...(11) HZ PHE 92 + HA LEU 389 OK 15 89 - 16 - 5.8/3168=4, 8.2/2935=3...(4) HE22 GLN 59 + HA LEU 389 OK 15 100 - 15 - 167/2.9=2, 1.7/844=2...(5) HZ PHE 92 + HA LEU 89 OK 14 89 - 16 - 5.8/3168=4, 8.2/2935=3...(4) HE22 GLN 59 + HA LEU 89 OK 13 100 - 13 - 167/3.0=2, 1.7/844=1...(5) QD PHE 92 - HA GLN 382 lone 6 78 - 7 - 2.5/3168=1, 4.5/2935=1 QD PHE 92 - HA GLN 82 lone 6 78 - 7 - 2.5/3168=1, 4.5/2935=1 H PHE 50 - HA LEU 389 lone 5 93 - 5 - 4.5/83=1 H LEU 96 - HA LEU 389 lone 5 68 - 7 - ~3367=1, 468/2.9=1, 3200/3.9=1 H PHE 50 - HA LEU 89 lone 5 93 - 5 - 4.5/83=1 H LEU 96 - HA LEU 89 lone 5 68 - 7 - ~3367=1, 468/3.0=1, 3200/3.9=1 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 - HE22 GLN 107 - HA LEU 389 lone 3 98 - 3 - HE22 GLN 107 - HA LEU 89 lone 3 98 - 3 - H PHE 50 - HA GLN 382 lone 1 72 - 2 - H PHE 50 - HA GLN 82 lone 1 72 - 2 - 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): 0 out of 4 assignments used, low quality = 0.41: HA SER 111 - QD1 LEU 389 OK 23 96 - 25 - 3.0/3194=9, 3737=8...(5) HA SER 111 - QD1 LEU 89 OK 23 96 - 24 - 3.0/3194=9, 3737=8...(5) HA SER 111 - QD1 LEU 345 lone 5 54 - 9 - 3737=3, 3.0/3194=3, ~3199=2 HA SER 111 - QD1 LEU 45 lone 5 54 - 9 - 3737=2, 3.0/3194=2, ~3199=2 Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 2 out of 8 assignments used, quality = 0.60: H SER 111 + QD1 LEU 389 OK 37 100 - 37 - 3.0/3193=14, 3199/2.1=10...(8) H SER 111 + QD1 LEU 89 OK 36 100 - 36 - 3.0/3193=14, 3199/2.1=10...(8) H SER 111 - QD1 LEU 345 poor 10 61 - 15 - 3199/2.1=4, 3.0/3193=3...(7) H SER 111 - QD1 LEU 45 poor 9 61 - 15 - 3199/2.1=4, 3.0/3193=3...(7) H GLN 107 - QD1 LEU 389 lone 6 99 - 6 - 3199/2.1=2 H GLN 107 - QD1 LEU 89 lone 6 99 - 6 - 3199/2.1=2 H GLN 107 - QD1 LEU 345 lone 2 59 - 3 - H GLN 107 - QD1 LEU 45 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 = 0.93: H LEU 45 + QD1 LEU 45 OK 59 59 - 99 - 4.7=97, 687/3.1=15...(15) H LEU 45 + QD1 LEU 345 OK 44 59 - 74 - 688=16, 1949/2.1=12...(25) H LEU 45 + QD1 LEU 389 OK 24 99 - 24 - 688=4, 4.0/1947=4...(9) H LEU 45 + QD1 LEU 89 OK 24 99 - 24 - 688=4, 4.0/1947=4...(9) H LEU 62 + QD1 LEU 45 OK 18 51 - 35 - 1949/2.1=5, 884/3.1=4...(14) H LEU 62 + QD1 LEU 345 OK 17 51 - 34 - 1949/2.1=5, 884/3.1=4...(13) H LEU 62 + QD1 LEU 389 OK 15 92 - 17 - 176/4.4=2, 885/3.1=2...(6) H LEU 62 + QD1 LEU 89 OK 14 92 - 16 - 885/3.1=2, 176/4.8=2...(5) H LEU 93 - QD1 LEU 45 poor 9 30 - 30 - ~3274=4, 1949/2.1=3...(16) H LEU 93 - QD1 LEU 345 poor 9 30 - 29 - ~3274=4, 1949/2.1=3...(15) H LEU 93 - QD1 LEU 389 lone 4 60 - 6 - 3197/2.1=1, 1175/3.1=1 H LEU 93 - QD1 LEU 89 lone 4 60 - 6 - 3197/2.1=1, 1175/3.1=1 H GLN 64 - QD1 LEU 389 lone 3 73 - 4 - 180/4.4=1 H GLN 64 - QD1 LEU 89 lone 3 73 - 4 - 180/4.8=1 H ALA 102 - QD1 LEU 389 lone 2 76 - 3 - 467/4.8=1 H ALA 102 - QD1 LEU 89 lone 2 76 - 3 - 467/4.7=1 H GLN 64 - QD1 LEU 45 lone 1 38 - 3 - H GLN 64 - QD1 LEU 345 lone 1 38 - 3 - H ALA 102 - QD1 LEU 45 lone 0 39 - 1 - H ALA 102 - QD1 LEU 345 lone 0 39 - 1 - Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.17 A): 2 out of 24 assignments used, quality = 0.95: H LEU 89 + QD1 LEU 89 OK 86 100 - 86 - 4.7=72, 3.0/364=13...(9) H LEU 89 + QD1 LEU 389 OK 64 100 - 64 - 3.0/364=11, 4.0/369=8...(18) H ALA 116 - QD1 LEU 389 OK 32 100 - 32 - 979/2.1=4, 3189/3.1=4...(14) H ALA 116 - QD1 LEU 89 OK 30 100 - 31 - 979/2.1=4, 3189/3.1=4...(14) H LEU 89 - QD1 LEU 345 OK 13 61 - 21 - 3.0/364=4, 4.0/369=3...(8) H LEU 89 - QD1 LEU 45 OK 12 61 - 20 - 3.0/364=3, 4.0/369=3...(8) H GLN 59 - QD1 LEU 389 poor 9 85 - 11 - 404/4.4=1, 3198/2.1=1...(6) H GLN 59 - QD1 LEU 89 lone 8 85 - 10 - 3188/3.1=1, 3198/2.1=1...(4) H LEU 68 - QD1 LEU 389 lone 6 100 - 6 - 404/4.4=1 H LEU 68 - QD1 LEU 89 lone 6 100 - 6 - H GLN 101 - QD1 LEU 389 lone 4 96 - 4 - H GLN 101 - QD1 LEU 89 lone 4 96 - 4 - 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 GLY 127 - QD1 LEU 389 lone 1 85 - 1 - H GLY 127 - QD1 LEU 89 lone 1 85 - 1 - H GLN 101 - QD1 LEU 345 lone 1 54 - 2 - H GLN 101 - QD1 LEU 45 lone 1 54 - 2 - H LEU 68 - QD1 LEU 345 lone 1 60 - 1 - H LEU 68 - QD1 LEU 45 lone 1 60 - 1 - 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): 3 out of 16 assignments used, quality = 0.94: H LEU 45 + QD2 LEU 45 OK 80 98 - 82 - 4.7=56, 688/2.1=16...(11) H LEU 45 + QD2 LEU 345 OK 59 98 - 61 - 688/2.1=13, 1949/2.1=10...(20) H LEU 62 + QD2 LEU 45 OK 30 97 - 30 - 1949/2.1=4, 884/3.1=4...(15) H LEU 62 - QD2 LEU 345 OK 29 97 - 30 - 1949/2.1=4, 884/3.1=4...(14) H LEU 93 - QD2 LEU 45 OK 20 79 - 25 - ~3274=3, 4.6/3200=3...(13) H LEU 93 - QD2 LEU 345 OK 20 79 - 25 - ~3274=3, 1870/3.1=3...(14) H LEU 45 - QD2 LEU 389 OK 18 100 - 18 - 688/2.1=3, 690=3...(6) H LEU 45 - QD2 LEU 89 OK 17 100 - 17 - 688/2.1=3, 690=3...(6) H LEU 62 - QD2 LEU 389 OK 17 99 - 17 - 885/3.1=2, 176/4.4=2...(4) H LEU 62 - QD2 LEU 89 OK 16 99 - 16 - 885/3.1=2, 176/4.8=1...(4) H LEU 93 - QD2 LEU 389 OK 12 83 - 14 - 4.6/3200=3, 4.6/3185=2...(5) H LEU 93 - QD2 LEU 89 OK 11 83 - 14 - 4.6/3200=3, 4.6/3185=2...(5) H GLN 64 - QD2 LEU 389 lone 5 92 - 6 - 180/4.4=1, 4.7/936=1 H GLN 64 - QD2 LEU 89 lone 5 92 - 5 - 4.7/936=1 H GLN 64 - QD2 LEU 345 lone 3 88 - 4 - 4.7/906=1 H GLN 64 - QD2 LEU 45 lone 3 88 - 4 - 4.7/906=1 Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 3.95 A): 3 out of 24 assignments used, quality = 0.95: H LEU 89 + QD2 LEU 89 OK 80 100 - 80 - 4.7=61, 3196/2.1=10...(10) H LEU 89 + QD2 LEU 389 OK 59 100 - 60 - 3.0/856=8, 3196/2.1=7...(19) H ALA 116 + QD2 LEU 389 OK 35 100 - 35 - 979=4, 3196/2.1=4...(15) H ALA 116 - QD2 LEU 89 OK 33 100 - 34 - 979=4, 3196/2.1=3...(15) H LEU 89 - QD2 LEU 345 OK 16 98 - 17 - 3.0/856=2, 4.0/3182=2...(7) H LEU 89 - QD2 LEU 45 OK 16 98 - 16 - 3.0/856=2, 4.0/3182=2...(6) H GLN 59 - QD2 LEU 389 poor 9 85 - 11 - 404/4.4=1, 3188/3.1=1 H GLN 59 - QD2 LEU 89 poor 9 85 - 10 - 3188/3.1=1 H LEU 68 - QD2 LEU 389 lone 8 100 - 8 - H LEU 68 - QD2 LEU 89 lone 7 100 - 7 - H ALA 116 - QD2 LEU 345 lone 5 98 - 5 - H ALA 116 - QD2 LEU 45 lone 5 98 - 5 - H GLN 101 - QD2 LEU 389 lone 4 96 - 4 - H GLN 101 - QD2 LEU 89 lone 4 96 - 4 - H GLN 59 - QD2 LEU 345 lone 4 81 - 5 - H GLN 59 - QD2 LEU 45 lone 4 81 - 5 - H LEU 68 - QD2 LEU 345 lone 2 98 - 2 - H LEU 68 - QD2 LEU 45 lone 2 98 - 2 - H GLN 101 - QD2 LEU 345 lone 1 92 - 2 - H GLN 101 - QD2 LEU 45 lone 1 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 0 81 - 1 - H GLY 127 - QD2 LEU 45 lone 0 81 - 1 - Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 4 out of 8 assignments used, quality = 0.59: H SER 111 + QD2 LEU 389 OK 29 100 - 29 - 3194/2.1=14, ~3193=10, ~3737=5 H SER 111 + QD2 LEU 89 OK 28 100 - 28 - 3194/2.1=14, ~3193=10, ~3737=4 H SER 111 + QD2 LEU 345 OK 10 98 - 10 - 3194/2.1=4, ~3193=2...(4) H SER 111 + QD2 LEU 45 OK 10 98 - 10 - 3194/2.1=4, ~3193=2...(4) H GLN 107 - QD2 LEU 389 lone 7 99 - 6 - 3194/2.1=2 H GLN 107 - QD2 LEU 89 lone 6 99 - 6 - 3194/2.1=2 H GLN 107 - QD2 LEU 345 lone 3 97 - 3 - H GLN 107 - QD2 LEU 45 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 = 0.48: QD PHE 92 + QD2 LEU 389 OK 17 97 - 18 - 2.5/3185=4, 3192/3.9=2...(5) QD PHE 92 + QD2 LEU 89 OK 17 97 - 17 - 2.5/3185=4, 3192/3.9=2...(5) QD PHE 92 + QD2 LEU 345 OK 13 94 - 14 - ~160=2, 2.5/3185=2...(4) QD PHE 92 + QD2 LEU 45 OK 13 94 - 13 - ~160=2, 2.5/3185=2...(4) H LEU 96 - QD2 LEU 389 lone 5 99 - 5 - H LEU 96 - QD2 LEU 89 lone 5 99 - 5 - HE22 GLN 59 - QD2 LEU 389 lone 4 93 - 5 - HE22 GLN 59 - QD2 LEU 89 lone 4 93 - 5 - H LEU 96 - QD2 LEU 345 lone 3 97 - 3 - H LEU 96 - QD2 LEU 45 lone 3 97 - 3 - 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 389 lone 1 63 - 2 - HE22 GLN 107 - QD2 LEU 89 lone 1 63 - 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 57 100 - 58 - 376=11, 2.5/3202=10...(14) HG3 GLN 64 - QG GLU 90 OK 14 97 - 14 - 2335=1, 372/3.4=1...(8) HG3 GLN 64 - QG GLU 390 OK 14 97 - 14 - 2335=1, 372/3.4=1...(8) HG3 GLN 71 - QG GLU 390 lone 4 78 - 6 - HG3 GLN 71 - QG GLU 90 lone 4 78 - 6 - HG2 GLU 113 - QG GLU 90 lone 3 99 - 3 - HG2 GLU 113 - QG GLU 390 lone 3 99 - 3 - HG3 GLN 59 - QG GLU 390 lone 2 78 - 3 - HG3 GLN 59 - QG GLU 90 lone 2 78 - 3 - QG GLN 82 - QG GLU 390 lone 0 68 - 1 - QG GLN 82 - QG GLU 90 lone 0 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 61 99 - 61 - 374/2.1=14, 373=11...(13) HA ALA 43 - QG GLU 390 lone 2 100 - 2 - HA ALA 43 - QG GLU 90 lone 2 100 - 2 - HA LEU 68 - QG GLU 390 lone 1 73 - 2 - HA LEU 68 - QG GLU 90 lone 1 73 - 2 - HA ALA 42 - QG GLU 390 lone 1 90 - 1 - HA LEU 96 - QG GLU 390 lone 1 76 - 1 - HA ALA 42 - QG GLU 90 lone 1 90 - 1 - HA LEU 96 - QG GLU 90 lone 1 76 - 1 - HA2 GLY 39 - QG GLU 390 lone 1 85 - 1 - HA2 GLY 39 - QG GLU 90 lone 1 85 - 1 - Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 4 out of 8 assignments used, quality = 0.45: HA LEU 87 + QB GLU 390 OK 18 100 - 18 - 407/3.2=13, 407/3206=2 HA LEU 87 + QB GLU 90 OK 17 100 - 17 - 407/3.4=12, 407/1143=2 HA ALA 95 + QB GLU 390 OK 10 100 - 10 - 407/3.2=4, ~1716=2, ~1725=2 HA ALA 95 + QB GLU 90 OK 10 100 - 10 - 407/3.4=4, ~1716=2, ~1725=2 HA PRO 38 - QB GLU 390 lone 3 60 - 4 - 407/3.2=2 HA PRO 38 - QB GLU 90 lone 2 60 - 4 - 407/3.4=2 HA GLU 41 - QB GLU 390 lone 1 68 - 1 - HA GLU 41 - QB GLU 90 lone 1 68 - 1 - Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 4 out of 10 assignments used, quality = 0.54: HH2 TRP 72 + QB GLU 390 OK 21 99 - 21 - 201=8, 2.5/188=5, ~402=3...(6) HH2 TRP 72 + QB GLU 90 OK 20 99 - 20 - 201=7, 2.5/188=5, ~402=3...(6) HZ2 TRP 72 + QB GLU 390 OK 15 71 - 21 - 2.5/201=7, 402/3.2=4...(5) HZ2 TRP 72 + QB GLU 90 OK 14 71 - 20 - 2.5/201=7, 402/3.4=4...(5) QE PHE 47 - QB GLU 90 poor 9 81 - 12 - 402/3.4=4, 98/3.9=3, 93/4.7=3 QE PHE 47 - QB GLU 390 lone 7 81 - 9 - 402/3.2=4, 98/4.0=3 H GLU 67 - QB GLU 390 lone 6 100 - 6 - 402/3.2=3 H GLU 67 - QB GLU 90 lone 6 100 - 6 - 402/3.4=3 H ILE 100 - QB GLU 390 lone 2 63 - 3 - 402/3.2=1 H ILE 100 - QB GLU 90 lone 2 63 - 3 - 402/3.4=1 Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 2 out of 10 assignments used, quality = 0.98: H GLU 90 + QB GLU 90 OK 96 96 - 100 - 3.4=100 H GLU 90 + QB GLU 390 OK 60 96 - 63 - 1143=12, 3.0/374=11...(15) H GLY 94 - QB GLU 90 lone 8 90 - 9 - 1861/4.7=4, 430/1164=1 H GLY 94 - QB GLU 390 lone 4 90 - 5 - 430/1164=1 H ALA 117 - QB GLU 90 lone 4 100 - 4 - H ALA 117 - QB GLU 390 lone 4 100 - 4 - H ALA 61 - QB GLU 90 lone 2 57 - 4 - 4.6/880=1 H ALA 61 - QB GLU 390 lone 2 57 - 3 - 4.6/880=1 H VAL 77 - QB GLU 90 lone 1 78 - 1 - H VAL 77 - QB GLU 390 lone 1 78 - 1 - 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 - 3.9=100 H GLN 91 + QB GLU 390 OK 48 100 - 49 - 3.6/374=13, 1157=11...(9) H VAL 119 - QB GLU 90 lone 7 93 - 7 - 1308=2, 403/3.4=1, 1310/2.1=1 H VAL 119 - QB GLU 390 lone 7 93 - 7 - 1308=3, 403/3.2=2, 1310/2.1=1 H GLY 128 - QB GLU 90 lone 1 76 - 2 - H GLY 128 - QB GLU 390 lone 1 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 46 87 - 53 - 409=11, 3206/2.5=9...(15) H GLY 94 - HA GLU 90 lone 4 97 - 4 - 3206/2.5=1 H ALA 117 - HA GLU 390 lone 4 100 - 4 - H ALA 117 - HA GLU 90 lone 4 100 - 4 - H GLY 94 - HA GLU 390 lone 3 97 - 3 - H ALA 61 - HA GLU 90 lone 1 73 - 1 - H ALA 61 - HA GLU 390 lone 1 73 - 1 - H VAL 77 - HA GLU 90 lone 1 90 - 1 - H VAL 77 - HA GLU 390 lone 1 90 - 1 - 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 87 100 - 87 - 3210=18, 2.5/3212=14...(25) HB2 LEU 73 - HG2 GLN 391 OK 14 76 - 18 - 2.9/1404=5, 1.8/3213=2...(6) HB2 LEU 73 - HG2 GLN 91 OK 11 76 - 15 - 2.9/1404=4, 1.8/3213=2...(5) QG2 THR 56 - HG2 GLN 391 lone 7 100 - 6 - 3.2/2110=2 QG2 THR 56 - HG2 GLN 91 lone 6 100 - 6 - 3.2/2110=2 ?HB3 LEU 73 - HG2 GLN 391 lone 2 90 - 2 - ?HB3 LEU 73 - HG2 GLN 91 lone 2 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 84 99 - 85 - 3209=17, 3212/2.5=13...(25) HG3 PRO 112 - HG3 GLN 391 poor 8 78 - 10 - ~3222=1, 382/2.5=1 HG3 PRO 112 - HG3 GLN 91 lone 8 78 - 10 - ~3222=1, 382/2.5=1 HG LEU 84 - HG3 GLN 391 lone 6 71 - 9 - 2.1/3215=2, 382/2.5=1, ~3213=1 HG LEU 84 - HG3 GLN 91 lone 6 71 - 8 - 2.1/3215=2, 382/2.5=1, ~3213=1 QB ARG 66 - HG3 GLN 391 lone 5 89 - 5 - QB ARG 66 - HG3 GLN 91 lone 4 89 - 5 - HB2 LEU 122 - HG3 GLN 391 lone 4 100 - 4 - 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 - HB ILE 100 - HG3 GLN 91 lone 1 60 - 2 - HB2 LYS 80 - HG3 GLN 391 lone 1 60 - 2 - HB2 LYS 80 - HG3 GLN 91 lone 1 60 - 2 - HG2 ARG 123 - HG3 GLN 391 lone 1 78 - 1 - HG2 ARG 123 - HG3 GLN 91 lone 1 78 - 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 85 100 - 86 - 3212/1.8=16, 2.5/3209=13...(28) HB3 LEU 87 - HG3 GLN 391 OK 12 100 - 12 - 3212/1.8=2, 3.1/3215=2...(5) HB3 LEU 87 - HG3 GLN 91 lone 10 100 - 10 - 3212/1.8=2, 3.1/3215=1 QG ARG 124 - HG3 GLN 391 lone 2 98 - 2 - QG ARG 124 - HG3 GLN 91 lone 2 98 - 2 - HB3 MET 83 - HG3 GLN 391 lone 2 71 - 3 - HB3 MET 83 - HG3 GLN 91 lone 2 71 - 3 - HB2 ARG 78 - HG3 GLN 391 lone 2 93 - 2 - HB3 ARG 108 - HG3 GLN 391 lone 2 81 - 2 - HB2 ARG 78 - HG3 GLN 91 lone 2 93 - 2 - HB3 ARG 108 - HG3 GLN 91 lone 1 81 - 1 - ?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 81 100 - 81 - 382=16, 3211/1.8=12...(28) HB3 LEU 87 - HG2 GLN 391 lone 9 99 - 9 - 3211/1.8=2, 3.1/3213=1 HB3 LEU 87 - HG2 GLN 91 lone 8 99 - 8 - 3211/1.8=1, 378/3.6=1 QG ARG 124 - HG2 GLN 391 lone 2 100 - 2 - QG ARG 124 - HG2 GLN 91 lone 2 100 - 2 - HB3 MET 83 - HG2 GLN 391 lone 2 85 - 2 - HB3 MET 83 - HG2 GLN 91 lone 2 85 - 2 - HB2 ARG 78 - HG2 GLN 391 lone 2 83 - 2 - HB2 ARG 78 - HG2 GLN 91 lone 1 83 - 2 - HB3 ARG 108 - HG2 GLN 391 lone 1 65 - 1 - HB3 ARG 108 - HG2 GLN 91 lone 1 65 - 1 - ?HB3 LEU 73 - HG2 GLN 391 lone 0 37 - 0 - ?HB3 LEU 73 - HG2 GLN 91 lone 0 37 - 0 - Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 3 out of 12 assignments used, quality = 0.89: QD1 LEU 65 + HG2 GLN 391 OK 68 100 - 68 - 2.1/3214=17, 2401/4.8=14...(12) QD1 LEU 65 + HG2 GLN 91 OK 58 100 - 59 - 2.1/3214=14, ~3216=11...(11) ?HB3 LEU 73 + HG2 GLN 391 OK 20 96 - 21 - 1170/4.8=4, 3215/1.8=4...(5) QD1 LEU 84 - HG2 GLN 391 OK 15 85 - 18 - 3215/1.8=3, 8318/3.7=2...(7) QD1 LEU 87 - HG2 GLN 391 OK 15 85 - 17 - 3215/1.8=3, 3218/2.5=2...(7) ?HB3 LEU 73 - HG2 GLN 91 OK 14 96 - 14 - 3218/2.5=3, 3219/3.6=3...(4) QD1 LEU 84 - HG2 GLN 91 OK 14 85 - 16 - 3215/1.8=3, 8318/3.6=2...(6) QD1 LEU 87 - HG2 GLN 91 OK 13 85 - 15 - 3215/1.8=2, 3218/2.5=2...(6) QD2 LEU 89 - HG2 GLN 391 OK 10 81 - 13 - 1170/4.8=3, 1154/4.7=2...(5) QD2 LEU 89 - HG2 GLN 91 poor 8 81 - 10 - 1154/5.1=3, 3219/3.6=2...(4) QD2 LEU 45 - HG2 GLN 391 lone 2 60 - 4 - QD2 LEU 45 - HG2 GLN 91 lone 2 60 - 4 - Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 3 out of 6 assignments used, quality = 0.78: QD2 LEU 65 + HG2 GLN 391 OK 54 100 - 54 - 3216/1.8=16, 3217/2.5=10...(10) QD2 LEU 65 + HG2 GLN 91 OK 45 100 - 46 - 3216/1.8=13, 3217/2.5=9...(9) HG2 ARG 44 + HG2 GLN 391 OK 14 99 - 14 - 3216/1.8=4, 3.0/1404=3...(5) HG2 ARG 44 - HG2 GLN 91 lone 10 99 - 10 - 3216/1.8=3, 3.0/1404=2...(4) ?HB3 LEU 73 - HG2 GLN 391 lone 8 83 - 10 - 3216/1.8=3, 3217/2.5=2...(4) ?HB3 LEU 73 - HG2 GLN 91 lone 5 83 - 6 - 3216/1.8=2, 3217/2.5=2 Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 9 out of 12 assignments used, quality = 0.95: QD1 LEU 65 + HG3 GLN 391 OK 64 100 - 64 - 2.1/3216=17, 2401/4.8=13...(12) QD1 LEU 65 + HG3 GLN 91 OK 53 100 - 53 - 2.1/3216=15, ~3214=10...(10) ?HB3 LEU 73 + HG3 GLN 391 OK 20 96 - 21 - 1170/4.8=4, 3213/1.8=4...(5) QD1 LEU 87 + HG3 GLN 391 OK 17 95 - 17 - 3213/1.8=2, 3218/2.5=2...(7) QD1 LEU 84 + HG3 GLN 391 OK 16 95 - 17 - 8318/3.7=3, 3213/1.8=2...(7) QD1 LEU 84 + HG3 GLN 91 OK 15 95 - 15 - 8318/3.6=3, 3213/1.8=2...(6) QD1 LEU 87 + HG3 GLN 91 OK 14 95 - 15 - 3213/1.8=2, 3218/2.5=2...(5) ?HB3 LEU 73 + HG3 GLN 91 OK 14 96 - 14 - 3218/2.5=3, 3219/3.6=3...(4) QD2 LEU 89 + HG3 GLN 391 OK 12 92 - 13 - 1170/4.8=3, 1154/4.7=2...(5) QD2 LEU 89 - HG3 GLN 91 lone 9 92 - 10 - 1154/5.1=3, 3219/3.6=2...(4) QD2 LEU 45 - HG3 GLN 391 lone 2 76 - 3 - QD2 LEU 45 - HG3 GLN 91 lone 2 76 - 3 - Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 3 out of 6 assignments used, quality = 0.78: QD2 LEU 65 + HG3 GLN 391 OK 54 100 - 55 - 3214/1.8=14, 3217/2.5=9...(12) QD2 LEU 65 + HG3 GLN 91 OK 46 100 - 46 - 3214/1.8=12, 3217/2.5=9...(10) HG2 ARG 44 + HG3 GLN 391 OK 13 100 - 13 - 3214/1.8=4, 3217/2.5=3...(5) HG2 ARG 44 - HG3 GLN 91 lone 9 100 - 9 - 3214/1.8=3, 3217/2.5=2...(4) ?HB3 LEU 73 - HG3 GLN 391 lone 8 84 - 9 - 3214/1.8=3, 3217/2.5=2...(4) ?HB3 LEU 73 - HG3 GLN 91 lone 5 84 - 6 - 3214/1.8=2, 3217/2.5=2 Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 2 out of 6 assignments used, quality = 0.92: QD2 LEU 65 + QB GLN 391 OK 73 100 - 73 - 3216/2.5=17, 3214/2.5=17...(18) QD2 LEU 65 + QB GLN 91 OK 71 100 - 71 - 3216/2.5=14, 3214/2.5=14...(18) HG2 ARG 44 - QB GLN 391 OK 20 99 - 21 - 3214/2.5=4, 3216/2.5=4...(6) HG2 ARG 44 - QB GLN 91 OK 17 99 - 17 - 3214/2.5=3, 3216/2.5=3...(6) ?HB3 LEU 73 - QB GLN 391 OK 11 83 - 13 - 3214/2.5=3, 3216/2.5=3...(5) ?HB3 LEU 73 - QB GLN 91 lone 8 83 - 9 - 3214/2.5=2, 1153/3.1=2...(5) Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 3 out of 12 assignments used, quality = 0.94: QD1 LEU 65 + QB GLN 391 OK 72 100 - 73 - 2401/3.9=16, 2.1/3217=13...(15) QD1 LEU 65 + QB GLN 91 OK 70 100 - 70 - 2401/3.9=16, 2.1/3217=13...(15) ?HB3 LEU 73 + QB GLN 391 OK 24 96 - 24 - 1170/3.9=5, 3219/2.5=4...(6) ?HB3 LEU 73 - QB GLN 91 OK 20 96 - 21 - 1170/3.9=4, 3230/4.6=4...(6) QD1 LEU 87 - QB GLN 391 OK 16 85 - 19 - 3215/2.5=3, 3213/2.5=2...(9) QD1 LEU 84 - QB GLN 391 OK 16 85 - 19 - 8318/2.5=3, 3215/2.5=3...(8) QD1 LEU 84 - QB GLN 91 OK 16 85 - 19 - 8318/2.5=3, 1154/3.1=2...(8) QD2 LEU 89 - QB GLN 91 OK 16 81 - 20 - ~1156=5, 1154/3.1=4...(7) QD2 LEU 89 - QB GLN 391 OK 15 81 - 19 - ~1156=5, 1170/3.9=3...(7) QD1 LEU 87 - QB GLN 91 OK 15 85 - 18 - 3215/2.5=2, 1154/3.1=2...(5) QD2 LEU 45 - QB GLN 391 lone 3 60 - 4 - QD2 LEU 45 - QB GLN 91 lone 3 60 - 4 - Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 10 out of 12 assignments used, quality = 0.95: QD1 LEU 65 + HA GLN 391 OK 55 100 - 56 - 2401/3.6=16, 3218/2.5=8...(8) QD1 LEU 65 + HA GLN 91 OK 53 100 - 53 - 2401/3.6=16, 3218/2.5=8...(8) ?HB3 LEU 73 + HA GLN 391 OK 21 96 - 22 - 1170/3.6=5, 3218/2.5=4...(5) ?HB3 LEU 73 + HA GLN 91 OK 18 96 - 19 - 1170/3.6=4, 3218/2.5=3...(5) QD1 LEU 84 + HA GLN 391 OK 17 85 - 20 - 8318=2, 1154/2.9=2...(9) QD1 LEU 84 + HA GLN 91 OK 16 85 - 19 - 8318=2, 1154/3.0=2...(9) QD2 LEU 89 + HA GLN 91 OK 16 81 - 20 - ~1156=5, 1154/3.0=4...(6) QD2 LEU 89 + HA GLN 391 OK 16 81 - 20 - ~1156=5, 1170/3.6=3...(7) QD1 LEU 87 + HA GLN 391 OK 13 85 - 15 - 1154/2.9=2, 3218/2.5=2...(6) QD1 LEU 87 + HA GLN 91 OK 12 85 - 14 - 1154/3.0=2, 3218/2.5=2...(6) QD2 LEU 45 - HA GLN 391 lone 4 60 - 6 - 4.0/3220=1 QD2 LEU 45 - HA GLN 91 lone 3 60 - 6 - 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 = 0.68: HA LEU 93 + HA GLN 91 OK 22 100 - 22 - 3.6/1861=7, 3.0/1863=5...(5) HA LEU 93 + HA GLN 391 OK 22 100 - 22 - 3.6/1861=7, 3.0/1863=5...(5) HA2 GLY 94 + HA GLN 91 OK 19 100 - 19 - 2.9/1861=8, 3.6/1860=5 HA2 GLY 94 + HA GLN 391 OK 19 100 - 19 - 2.9/1861=8, 3.6/1860=5 HA LEU 62 + HA GLN 391 OK 11 65 - 16 - 2.9/1863=3, 428/3.6=2...(8) HA LEU 62 + HA GLN 91 OK 11 65 - 16 - 2.9/1863=3, 428/3.6=2...(8) HA LEU 84 - HA GLN 391 lone 7 98 - 7 - 4.0/8318=2, ~1156=1 HA LEU 84 - HA GLN 91 lone 7 98 - 7 - 4.0/8318=2, ~1156=1 HA LEU 45 - HA GLN 391 lone 5 98 - 5 - HA LEU 45 - HA GLN 91 lone 5 98 - 5 - 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): 0 out of 22 assignments used, low quality = 0.00: HA LEU 62 - HG2 GLN 391 lone 10 100 - 10 - 428/4.8=2, 4.0/8302=2 HD3 PRO 112 - HG2 GLN 391 poor 9 71 - 13 - 3.6/1405=2, ~3210=1...(4) HD3 PRO 112 - HG2 GLN 91 poor 9 71 - 13 - 3.6/1405=1, ~3210=1...(4) HA2 GLY 94 - HG2 GLN 391 poor 8 73 - 11 - 428/4.8=4, 3220/3.7=2...(4) HA LEU 62 - HG2 GLN 91 lone 7 100 - 7 - 4.0/8302=2, 3220/3.6=1 HA ARG 66 - HG2 GLN 391 lone 6 85 - 8 - HA ARG 66 - HG2 GLN 91 lone 6 85 - 7 - HA LEU 84 - HG2 GLN 391 lone 5 87 - 6 - 4.0/3213=2 HA LEU 93 - HG2 GLN 391 lone 5 60 - 9 - 428/4.8=5, 3220/3.7=3 HA2 GLY 94 - HG2 GLN 91 lone 5 73 - 7 - 3220/3.6=3, 4.9/3310=2, ~433=1 HA3 GLY 94 - HG2 GLN 391 lone 5 99 - 5 - 4.9/3310=2, ~433=1 HA3 GLY 94 - HG2 GLN 91 lone 5 99 - 5 - 4.9/3310=2, ~433=1 HA LEU 84 - HG2 GLN 91 lone 5 87 - 5 - 4.0/3213=2 HA GLU 113 - HG2 GLN 391 lone 4 89 - 4 - HA GLU 113 - HG2 GLN 91 lone 4 89 - 4 - HA LEU 45 - HG2 GLN 391 lone 3 87 - 3 - HA LYS 80 - HG2 GLN 391 lone 3 98 - 3 - HA LEU 93 - HG2 GLN 91 lone 3 60 - 5 - 3220/3.6=3 HA LYS 80 - HG2 GLN 91 lone 3 98 - 3 - HA LEU 45 - HG2 GLN 91 lone 2 87 - 3 - HA VAL 104 - HG2 GLN 391 lone 1 90 - 2 - HA VAL 104 - HG2 GLN 91 lone 1 90 - 2 - 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 87 96 - 91 - 3226/1.8=19, 1161=16...(23) 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 95 100 - 95 - 1.7/3223=22, 3227/1.8=20...(23) HE22 GLN 105 - HG3 GLN 391 lone 3 78 - 4 - 1859/3.7=1 HE22 GLN 105 - HG3 GLN 91 lone 3 78 - 4 - 1859/3.6=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 88 96 - 92 - 3223/1.8=19, 1.7/3227=18...(22) 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 92 99 - 93 - 1.7/3226=20, 1063/1.8=18...(22) HE22 GLN 105 - HG2 GLN 391 lone 4 92 - 4 - 1859/3.7=1 HE22 GLN 105 - HG2 GLN 91 lone 4 92 - 4 - 1859/3.6=1 Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.01 A): 3 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + HA PHE 392 OK 80 97 - 83 - 8215/3.7=41, 8216/5.6=25...(18) QD2 LEU 62 + HA PHE 92 OK 63 97 - 65 - 2317/3.0=18, 8212/3.0=12...(19) QD1 LEU 73 + HA PHE 392 OK 40 99 - 40 - 147/3.7=5, 3238/3.0=5...(11) QD1 LEU 73 - HA PHE 92 OK 37 99 - 37 - 147/3.7=5, 3238/3.0=5...(10) HB3 ARG 44 - HA PHE 392 OK 18 83 - 22 - 3.0/3229=3, 1172/3.0=3...(8) HB3 ARG 44 - HA PHE 92 OK 17 83 - 20 - 3.0/3229=3, 1172/3.0=2...(8) ?HB3 LEU 73 - HA PHE 392 lone 1 39 - 1 - ?HB3 LEU 73 - HA PHE 92 lone 1 39 - 1 - Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.36 A): 4 out of 6 assignments used, quality = 0.92: QD2 LEU 65 + HA PHE 392 OK 68 99 - 69 - 2409/3.0=12, 2.1/3230=12...(18) QD2 LEU 65 + HA PHE 92 OK 67 99 - 68 - 2409/3.0=12, 2.1/3230=12...(17) HG2 ARG 44 + HA PHE 392 OK 14 100 - 14 - 1171/3.0=3, 3.0/3228=2...(5) HG2 ARG 44 + HA PHE 92 OK 13 100 - 13 - 1171/3.0=2, 3.0/3228=2...(5) ?HB3 LEU 73 - HA PHE 392 lone 5 84 - 6 - 1171/3.0=2, 3217/4.8=2 ?HB3 LEU 73 - HA PHE 92 lone 4 84 - 5 - 3217/4.6=1, 1171/3.0=1 Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 6 out of 12 assignments used, quality = 0.90: QD1 LEU 65 + HA PHE 392 OK 56 100 - 56 - 2401/3.0=11, 8288=10...(15) QD1 LEU 65 + HA PHE 92 OK 55 100 - 55 - 2401/3.0=10, 8288=10...(14) ?HB3 LEU 73 + HA PHE 392 OK 19 96 - 20 - 1170/3.0=4, 149/3.7=3...(7) ?HB3 LEU 73 + HA PHE 92 OK 18 96 - 18 - 1170/3.0=3, 149/3.7=3...(7) QD2 LEU 89 + HA PHE 392 OK 15 90 - 16 - ~1167=4, 3200/3.7=3...(5) QD2 LEU 89 + HA PHE 92 OK 14 90 - 16 - ~1167=3, 3200/3.7=3...(5) QD1 LEU 87 - HA PHE 392 lone 7 93 - 8 - ~1165=1, 1170/3.0=1 QD1 LEU 84 - HA PHE 392 lone 7 93 - 7 - 3006=1 QD1 LEU 84 - HA PHE 92 lone 7 93 - 7 - 3006=1 QD1 LEU 87 - HA PHE 92 lone 6 93 - 7 - ~1165=1 QD2 LEU 45 - HA PHE 392 lone 6 73 - 8 - 3200/3.7=2, 2.1/3232=1...(4) QD2 LEU 45 - HA PHE 92 lone 6 73 - 8 - 3200/3.7=2, 2.1/3232=1...(4) Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 16 assignments used, low quality = 0.42: QD1 ILE 100 - HA PHE 92 OK 13 98 - 14 - 3487/3.7=3, 2.1/3232=2...(5) QD1 ILE 100 - HA PHE 392 OK 13 98 - 13 - 3487/3.7=3, 2.1/3232=2...(5) QQG VAL 104 - HA PHE 392 OK 12 100 - 12 - 3580/5.6=6, 3579/3.7=3 QQG VAL 104 - HA PHE 92 OK 12 100 - 12 - 3580/5.6=6, 3579/3.7=3 QG2 VAL 77 - HA PHE 392 lone 9 92 - 9 - ~2769=2, 1735=2, 4.0/304=1 QG2 VAL 77 - HA PHE 92 lone 8 92 - 9 - ~2769=2, 1735=2, 4.0/304=1 QG2 ILE 100 - HA PHE 92 lone 6 60 - 10 - 1673/3.7=2, 3.2/3232=1 QG2 ILE 100 - HA PHE 392 lone 6 60 - 10 - 1673/3.7=2, 3.2/3232=1 QD1 LEU 122 - HA PHE 392 lone 3 100 - 3 - 4005=1 QD1 LEU 122 - HA PHE 92 lone 3 100 - 3 - 4005=1 QD2 LEU 86 - HA PHE 392 lone 3 85 - 4 - QD2 LEU 86 - HA PHE 92 lone 3 85 - 4 - QD2 LEU 122 - HA PHE 392 lone 3 100 - 3 - QD2 LEU 122 - HA PHE 92 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): 4 out of 18 assignments used, quality = 0.76: QB ALA 95 + HA PHE 392 OK 45 98 - 46 - 1728/3.0=10, 1716=8...(14) QB ALA 95 + HA PHE 92 OK 44 98 - 45 - 1728/3.0=10, 1716=8...(13) QG ARG 66 + HA PHE 392 OK 11 96 - 11 - 2.5/384=2, 2416/3.0=2...(4) QG ARG 66 + HA PHE 92 OK 11 96 - 11 - 2.5/384=2, 2416/3.0=2 HG LEU 45 - HA PHE 392 lone 9 96 - 9 - 1949/3.6=2, 160/5.6=1...(4) HG LEU 45 - HA PHE 92 lone 9 96 - 9 - 1949/3.6=2, 160/5.6=1...(4) HG12 ILE 100 - HA PHE 92 poor 7 68 - 11 - 2.1/3231=5, 3.2/3231=2 HG12 ILE 100 - HA PHE 392 poor 7 68 - 11 - 2.1/3231=4, 3.2/3231=2 HG2 LYS 80 - HA PHE 392 lone 4 85 - 5 - QG ARG 48 - HA PHE 392 lone 4 92 - 5 - 4.2/757=3 HG2 LYS 80 - HA PHE 92 lone 4 85 - 5 - QG ARG 48 - HA PHE 92 lone 4 92 - 5 - 4.2/757=3 QB ALA 43 - HA PHE 392 lone 3 99 - 3 - QB ALA 43 - HA PHE 92 lone 3 99 - 3 - QG ARG 74 - HA PHE 392 lone 2 89 - 3 - QG ARG 74 - HA PHE 92 lone 2 89 - 3 - ?HB3 LEU 73 - HA PHE 392 lone 0 48 - 1 - ?HB3 LEU 73 - HA PHE 92 lone 0 48 - 1 - Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 4 out of 20 assignments used, quality = 0.95: QD1 LEU 65 + HB3 PHE 392 OK 65 99 - 65 - 2395/2.4=13, 2401/4.0=13...(16) QD1 LEU 65 + HB3 PHE 92 OK 62 99 - 63 - 2395/2.5=13, 2401/4.1=12...(14) QD1 LEU 65 + HB3 PHE 347 OK 37 64 - 58 - 2398/2.4=16, ~2404=12...(12) QD1 LEU 65 + HB3 PHE 47 OK 37 64 - 58 - 2398/2.4=16, ~2404=12...(12) ?HB3 LEU 73 - HB3 PHE 392 OK 24 96 - 25 - 149/2.4=5, 1170/4.0=4...(6) ?HB3 LEU 73 - HB3 PHE 92 OK 21 96 - 21 - 149/2.5=5, 3230/3.0=4...(6) QD2 LEU 89 - HB3 PHE 392 OK 12 76 - 16 - 3200/2.4=5, 3185/1.8=4...(4) QD2 LEU 89 - HB3 PHE 92 OK 11 76 - 14 - 3200/2.5=5, 3185/1.8=4...(4) QD1 LEU 84 - HB3 PHE 47 OK 10 47 - 22 - 8319/2.4=14, 748/4.2=2...(5) QD1 LEU 84 - HB3 PHE 347 poor 10 47 - 21 - 8319/2.4=14, 318/4.4=2...(5) QD1 LEU 87 - HB3 PHE 392 lone 7 81 - 9 - ~142=2, 1170/4.0=1...(4) QD1 LEU 87 - HB3 PHE 92 lone 6 81 - 8 - ~142=2, 3230/3.0=1...(4) QD1 LEU 84 - HB3 PHE 392 lone 6 81 - 8 - 3230/3.0=1, 1170/4.0=1 QD1 LEU 84 - HB3 PHE 92 lone 6 81 - 7 - 3230/3.0=1 QD1 LEU 87 - HB3 PHE 347 lone 4 47 - 9 - 8274/5.8=3, 318/4.4=2, 304/2.4=2 QD1 LEU 87 - HB3 PHE 47 lone 4 47 - 9 - 8274/5.8=3, 318/4.4=2, 304/2.4=2 ?HB3 LEU 73 - HB3 PHE 47 lone 3 60 - 5 - 304/2.4=1, 318/4.4=1 ?HB3 LEU 73 - HB3 PHE 347 lone 3 60 - 5 - 304/2.4=1, 318/4.4=1 QD2 LEU 89 - HB3 PHE 47 lone 2 43 - 5 - 304/2.4=1, ~302=1 QD2 LEU 89 - HB3 PHE 347 lone 2 43 - 5 - 304/2.4=1, ~302=1 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 68 100 - 68 - 8286=14, 2395/2.4=13...(16) QD1 LEU 65 + HB2 PHE 92 OK 67 100 - 67 - 8286=14, 2395/2.5=13...(16) ?HB3 LEU 73 + HB2 PHE 392 OK 24 96 - 25 - 149/2.4=5, 1170/4.0=4...(6) QD2 LEU 89 + HB2 PHE 392 OK 24 90 - 27 - 3200/2.4=6, 3185=6...(7) QD2 LEU 89 - HB2 PHE 92 OK 24 90 - 26 - 3200/2.5=6, 3185=6...(7) ?HB3 LEU 73 - HB2 PHE 92 OK 23 96 - 23 - 149/2.5=4, 3230/3.0=4...(6) QD2 LEU 45 - HB2 PHE 392 OK 10 73 - 14 - 3200/2.4=5, 3185=3...(5) QD2 LEU 45 - HB2 PHE 92 OK 10 73 - 14 - 3200/2.5=5, 3185=3...(5) QD1 LEU 87 - HB2 PHE 392 lone 9 93 - 9 - ~142=2, 1170/4.0=1, 3230/3.0=1 QD1 LEU 87 - HB2 PHE 92 lone 8 93 - 9 - ~142=2, 3230/3.0=1, 1170/4.1=1 QD1 LEU 84 - HB2 PHE 392 lone 8 93 - 8 - 3006/3.0=1, 1170/4.0=1 QD1 LEU 84 - HB2 PHE 92 lone 7 93 - 8 - 3006/3.0=1 Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 11 out of 32 assignments used, quality = 0.94: QB ALA 95 + HB3 PHE 392 OK 37 73 - 50 - 1728/4.0=11, 3232/3.0=10...(11) QB ALA 95 + HB3 PHE 92 OK 35 73 - 48 - 1728/4.1=11, 1716/3.0=9...(10) QG ARG 66 + HB3 PHE 347 OK 25 66 - 38 - 307/2.4=12, 2415=5...(11) QG ARG 66 + HB3 PHE 47 OK 25 66 - 38 - 307/2.4=12, 2415=5...(11) QG ARG 66 + HB3 PHE 392 OK 25 100 - 25 - 2415=3, 2416/1.8=3...(10) QG ARG 66 + HB3 PHE 92 OK 24 100 - 24 - 2415=3, 2416/1.8=3...(10) HG12 ILE 100 + HB3 PHE 92 OK 19 97 - 20 - ~3487=5, ~3231=4...(6) HG12 ILE 100 + HB3 PHE 392 OK 19 97 - 20 - ~3487=4, ~3231=4...(6) HG LEU 45 + HB3 PHE 392 OK 11 65 - 17 - ~3200=5, ~3185=2...(7) HG LEU 45 + HB3 PHE 92 OK 11 65 - 17 - ~3200=5, ~3185=2...(7) QB ALA 43 + HB3 PHE 47 OK 10 47 - 22 - 4.9/1809=8, 1630/1.8=4...(6) QB ALA 43 - HB3 PHE 347 poor 9 47 - 20 - 4.9/1809=8, 1630/1.8=3...(5) HB3 LEU 122 - HB3 PHE 347 poor 7 50 - 15 - 307/2.4=5, 1974/3.0=4 HG12 ILE 100 - HB3 PHE 347 poor 7 61 - 12 - 307/2.4=5, 3492/4.4=2 HG12 ILE 100 - HB3 PHE 47 poor 7 61 - 12 - 307/2.4=5, 3492/4.4=2 HB3 LEU 122 - HB3 PHE 47 poor 7 50 - 15 - 307/2.4=5, 1974/3.0=4 QB ALA 43 - HB3 PHE 392 lone 5 81 - 6 - 4.9/1809=2 QB ALA 43 - HB3 PHE 92 lone 5 81 - 6 - 4.9/1809=2 QB ALA 95 - HB3 PHE 47 poor 5 42 - 12 - 1714/1.8=2, 8170/2496=1 QB ALA 95 - HB3 PHE 347 poor 5 42 - 12 - 1714/1.8=2, 8170/2496=1 HB3 LEU 122 - HB3 PHE 392 lone 4 85 - 4 - HB3 LEU 122 - HB3 PHE 92 lone 4 85 - 4 - QG ARG 74 - HB3 PHE 392 lone 3 100 - 3 - QG ARG 74 - HB3 PHE 92 lone 3 100 - 3 - QG ARG 74 - HB3 PHE 347 lone 2 66 - 4 - 307/2.4=1 QG ARG 74 - HB3 PHE 47 lone 2 66 - 4 - 307/2.4=1 HG LEU 45 - HB3 PHE 347 lone 1 36 - 4 - HG LEU 45 - HB3 PHE 47 lone 1 36 - 4 - ?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 = 0.96: HB2 LEU 65 + HB3 PHE 392 OK 65 99 - 66 - ~2395=9, ~8286=8...(16) HB2 LEU 65 + HB3 PHE 92 OK 64 99 - 64 - ~2395=8, ~8286=8...(16) HB2 LEU 93 + HB3 PHE 392 OK 46 97 - 47 - 3281/4.3=8, 4.0/3246=7...(15) HB2 LEU 93 + HB3 PHE 92 OK 43 97 - 44 - 4.0/3246=12, ~3289=6...(13) HB2 LEU 65 - HB3 PHE 347 OK 43 65 - 66 - ~2404=12, ~2398=11...(15) HB2 LEU 65 - HB3 PHE 47 OK 43 65 - 66 - ~2404=12, ~2398=11...(15) QB ARG 46 - HB3 PHE 47 OK 24 54 - 43 - 4.0/675=15, 3.4/662=11...(12) QB ARG 46 - HB3 PHE 347 OK 23 54 - 43 - 4.0/675=11, 3.4/662=11...(12) QB ARG 46 - HB3 PHE 392 OK 11 90 - 13 - 3.4/662=3, 4.0/675=2, 2.5/685=1 QB ARG 46 - HB3 PHE 92 OK 11 90 - 12 - 3.4/662=3, 4.0/675=2 HG LEU 122 - HB3 PHE 347 poor 9 65 - 14 - ~1974=4, 677/4.0=3, ~307=3 HG LEU 122 - HB3 PHE 47 poor 9 65 - 14 - ~1974=4, 677/4.1=3, ~307=3 HG LEU 118 - HB3 PHE 392 lone 8 99 - 8 - ~3919=2, ~3914=2, 4.9/1306=2 HB VAL 104 - HB3 PHE 392 poor 8 71 - 12 - ~3579=4, ~3231=3, ~3571=2 HB VAL 104 - HB3 PHE 92 poor 8 71 - 11 - ~3579=4, ~3231=3, ~3571=2 HB3 GLN 101 - HB3 PHE 392 lone 8 97 - 8 - ~3521=2, ~4101=2, 764/4.3=2 HB3 GLN 101 - HB3 PHE 92 lone 8 97 - 8 - ~3521=2, ~4101=2, 764/4.6=1 HG LEU 118 - HB3 PHE 92 lone 7 99 - 8 - 4.9/1306=2, ~3919=2, ~3914=1 HB2 LEU 93 - HB3 PHE 347 lone 4 62 - 6 - ~3297=2 HB2 LEU 93 - HB3 PHE 47 lone 4 62 - 6 - ~3297=2 HG LEU 122 - HB3 PHE 392 lone 4 99 - 4 - HG LEU 122 - HB3 PHE 92 lone 4 99 - 4 - HB3 GLU 113 - HB3 PHE 392 lone 3 78 - 4 - HG LEU 118 - HB3 PHE 347 lone 3 65 - 5 - 3911/4.0=2 HG LEU 118 - HB3 PHE 47 lone 3 65 - 5 - 3911/4.1=2 HB3 GLU 125 - HB3 PHE 347 lone 3 65 - 4 - ~1459=3 HB3 GLU 113 - HB3 PHE 92 lone 3 78 - 4 - HB3 GLU 125 - HB3 PHE 47 lone 3 65 - 4 - ~1459=3 HB3 ARG 103 - HB3 PHE 392 lone 2 73 - 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 92 lone 2 73 - 3 - HB3 GLU 81 - HB3 PHE 392 lone 2 100 - 2 - HB2 ARG 74 - HB3 PHE 392 lone 2 85 - 2 - HB3 GLU 81 - HB3 PHE 92 lone 2 100 - 2 - HB2 ARG 74 - HB3 PHE 92 lone 2 85 - 2 - HB2 ARG 74 - HB3 PHE 347 lone 2 50 - 4 - HB2 ARG 74 - HB3 PHE 47 lone 2 50 - 4 - HB3 GLN 101 - HB3 PHE 347 lone 2 62 - 3 - HB3 GLN 101 - HB3 PHE 47 lone 2 62 - 3 - HB3 ARG 103 - HB3 PHE 347 lone 1 42 - 3 - 313/4.4=1 HB3 ARG 103 - HB3 PHE 47 lone 1 42 - 3 - HB3 GLU 113 - HB3 PHE 347 lone 1 45 - 2 - HB3 GLU 113 - HB3 PHE 47 lone 1 45 - 2 - HB VAL 104 - HB3 PHE 347 lone 1 40 - 3 - ~103=1 HB VAL 104 - HB3 PHE 47 lone 1 40 - 3 - ~103=1 HB3 GLU 81 - HB3 PHE 347 lone 1 67 - 1 - HB3 GLU 81 - HB3 PHE 47 lone 1 67 - 1 - Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 3 out of 16 assignments used, quality = 0.97: QD2 LEU 62 + HB3 PHE 392 OK 85 97 - 88 - 8215/2.4=48, 8216/4.4=32...(17) QD2 LEU 62 + HB3 PHE 92 OK 65 97 - 67 - 2317/4.1=14, 147/2.5=12...(15) QD1 LEU 73 + HB3 PHE 392 OK 41 99 - 41 - 147/2.4=7, 3238/1.8=6...(11) QD1 LEU 73 - HB3 PHE 92 OK 38 99 - 38 - 147/2.5=6, 3238/1.8=6...(11) HB3 ARG 44 - HB3 PHE 392 OK 15 83 - 18 - 3.0/1809=2, 3228/3.0=2...(8) HB3 ARG 44 - HB3 PHE 92 OK 14 83 - 16 - 3.0/1809=2, 3238/1.8=2...(8) HB3 ARG 44 - HB3 PHE 47 poor 10 48 - 20 - 3.0/1809=10, ~1810=7, ~303=3 HB3 ARG 44 - HB3 PHE 347 poor 9 48 - 20 - 3.0/1809=10, ~1810=6, ~303=3 QD1 LEU 73 - HB3 PHE 47 poor 7 65 - 11 - 1926/4.4=2, 1929/4.2=1 QD1 LEU 73 - HB3 PHE 347 poor 7 65 - 11 - 1926/4.4=2, 1929/4.7=1 QD2 LEU 62 - HB3 PHE 47 lone 5 61 - 9 - 2310/4.4=3, 8212=1 QD2 LEU 62 - HB3 PHE 347 lone 5 61 - 9 - 2310/4.4=3, 8212=1 ?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 347 lone 0 20 - 1 - ?HB3 LEU 73 - HB3 PHE 47 lone 0 20 - 1 - Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 2 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + HB2 PHE 392 OK 86 97 - 89 - 8215/2.4=48, 8216/4.4=32...(21) QD2 LEU 62 + HB2 PHE 92 OK 70 97 - 73 - 2317/4.1=14, 8212/1.8=13...(21) QD1 LEU 73 - HB2 PHE 392 OK 42 99 - 42 - 147/2.4=6, 3237/1.8=5...(11) QD1 LEU 73 - HB2 PHE 92 OK 40 99 - 40 - 147/2.5=6, 3237/1.8=5...(11) HB3 ARG 44 - HB2 PHE 392 OK 15 83 - 18 - 3228/3.0=2, 147/2.4=2...(8) HB3 ARG 44 - HB2 PHE 92 OK 14 83 - 17 - 147/2.5=2, 3228/3.0=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 63 100 - 63 - 129/3.0=10, 2.5/384=9...(15) HZ PHE 92 - HA PHE 92 OK 23 71 - 32 - 7.2=14, ~154=6...(6) H PHE 50 - HA PHE 392 OK 18 78 - 23 - 4.5/3240=7, 771=3...(6) H PHE 50 - HA PHE 92 OK 17 78 - 22 - 4.5/3240=7, 771=3...(6) H LEU 96 - HA PHE 392 OK 17 87 - 20 - 3.6/3232=6, 4.6/449=4...(6) HZ PHE 92 - HA PHE 392 OK 17 71 - 24 - 3.8/108=4, ~154=4...(9) H LEU 96 - HA PHE 92 OK 17 87 - 19 - 3.6/3232=6, 4.6/449=4...(6) HE22 GLN 59 - HA PHE 392 OK 13 100 - 13 - 1.7/3241=2, ~426=2...(6) HE22 GLN 59 - HA PHE 92 OK 12 100 - 12 - 1.7/3241=2, ~426=1...(6) HE22 GLN 107 - HA PHE 392 lone 1 89 - 2 - HE22 GLN 107 - HA PHE 92 lone 1 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 = 0.38: QD PHE 50 - HA PHE 392 OK 21 99 - 22 - 2.2/84=5, 80/3.6=4...(8) QD PHE 50 - HA PHE 92 OK 21 99 - 21 - 2.2/84=5, 80/3.6=4...(7) HD2 HIS 51 - HA PHE 392 lone 2 85 - 3 - HD2 HIS 51 - HA PHE 92 lone 2 85 - 3 - Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 4 out of 14 assignments used, quality = 0.82: H ALA 95 + HA PHE 392 OK 49 98 - 50 - 449=11, 2.9/3232=10...(12) H ALA 95 + HA PHE 92 OK 48 98 - 49 - 449=11, 2.9/3232=10...(11) HE21 GLN 59 + HA PHE 392 OK 19 100 - 19 - 426/3.0=3, 439/3.6=3...(8) HE21 GLN 59 + HA PHE 92 OK 18 100 - 18 - 426/3.0=3, 439/3.6=3...(8) H GLY 57 - HA PHE 392 lone 10 99 - 10 - 399/3.7=3, 426/3.0=2...(4) HE21 GLN 101 - HA PHE 392 lone 9 100 - 9 - 439/3.6=3, 426/3.0=2 H GLY 57 - HA PHE 92 lone 9 99 - 9 - 399/3.7=3, 426/3.0=1...(4) HE21 GLN 101 - HA PHE 92 lone 9 100 - 9 - 439/3.6=3, 426/3.0=2 H PHE 47 - HA PHE 392 lone 6 65 - 9 - 3245/3.0=1, 672=1, 4.6/659=1 H PHE 47 - HA PHE 92 lone 6 65 - 9 - 3245/3.0=1, 672=1, 4.6/659=1 H LEU 122 - HA PHE 392 lone 4 78 - 5 - H LEU 122 - HA PHE 92 lone 4 78 - 4 - HE21 GLN 64 - HA PHE 392 lone 2 60 - 3 - 188/3.6=1 HE21 GLN 64 - HA PHE 92 lone 2 60 - 3 - 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 67 100 - 68 - 421/3.0=18, 444/3.0=13...(15) H LEU 62 - HA PHE 392 OK 37 90 - 41 - 187/5.6=8, 4.4/3228=7...(11) H LEU 62 - HA PHE 92 OK 33 90 - 37 - 187/5.6=7, 186/3.7=6...(11) H LEU 45 - HA PHE 392 poor 9 71 - 13 - 4.8/3229=2, 4.6/3228=1...(5) H LEU 45 - HA PHE 92 poor 9 71 - 12 - 4.8/3229=2, 4.6/3228=1...(5) H GLN 64 - HA PHE 392 lone 9 99 - 9 - 419/3.0=1 H GLN 64 - HA PHE 92 lone 8 99 - 8 - 419/3.0=1 HE1 HIS 51 - HA PHE 392 lone 7 78 - 8 - 256/3.0=2, 4.2/3240=1 HE1 HIS 51 - HA PHE 92 lone 6 78 - 8 - 256/3.0=2, 4.2/3240=1 Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 2 out of 2 assignments used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 - 100 - 3.0=100 H PHE 92 + HA PHE 392 OK 62 99 - 62 - 421/3.6=12, 3250/3.0=11...(20) 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 - 2.5=100 QD PHE 92 + HB3 PHE 392 OK 71 99 - 72 - 141/1.8=13, 129/4.0=11...(17) H LEU 96 - HB3 PHE 392 OK 17 98 - 18 - 440/4.3=3, ~3366=3...(7) H LEU 96 - HB3 PHE 92 OK 16 98 - 17 - 440/4.6=3, ~3366=3...(7) HE22 GLN 59 - HB3 PHE 392 OK 14 96 - 14 - 3248/1.8=3, ~3241=2...(7) HE22 GLN 59 - HB3 PHE 92 OK 13 96 - 13 - 3248/1.8=2, ~3241=2...(7) QD PHE 92 - HB3 PHE 347 lone 6 63 - 9 - ~298=1 QD PHE 92 - HB3 PHE 47 lone 6 63 - 9 - ~298=1 H LEU 96 - HB3 PHE 47 lone 2 63 - 3 - H LEU 96 - HB3 PHE 347 lone 2 63 - 3 - HE22 GLN 107 - HB3 PHE 392 lone 1 68 - 2 - HE22 GLN 107 - HB3 PHE 92 lone 1 68 - 2 - HE22 GLN 59 - HB3 PHE 347 lone 1 60 - 1 - 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): 8 out of 28 assignments used, quality = 0.95: H PHE 47 + HB3 PHE 47 OK 62 62 - 100 - 4.1=100 H PHE 47 + HB3 PHE 347 OK 51 62 - 83 - 674/1.8=17, 131/2.4=17...(20) H ALA 95 + HB3 PHE 392 OK 27 68 - 39 - 3241/3.0=7, ~1716=6...(10) H ALA 95 + HB3 PHE 92 OK 25 68 - 37 - 3241/3.0=7, ~1716=7...(9) H PHE 47 + HB3 PHE 392 OK 17 97 - 17 - 4.6/662=3, 675=2...(6) H PHE 47 + HB3 PHE 92 OK 16 97 - 17 - 4.6/662=3, 675=2...(6) HE21 GLN 59 + HB3 PHE 392 OK 14 78 - 18 - 3241/3.0=3, 1.7/3244=3...(7) HE21 GLN 59 + HB3 PHE 92 OK 13 78 - 16 - 3241/3.0=3, 426/4.1=2...(7) H GLY 57 - HB3 PHE 392 lone 7 73 - 10 - 399/2.4=4, 3241/3.0=1...(5) H GLY 57 - HB3 PHE 92 lone 7 73 - 9 - 399/2.5=3, 3241/3.0=1...(5) HE21 GLN 101 - HB3 PHE 392 lone 6 85 - 7 - 439/4.3=3, 3241/3.0=1, 426/4.0=1 HE21 GLN 101 - HB3 PHE 92 lone 5 85 - 7 - 439/4.6=3, 3241/3.0=1, 426/4.1=1 HE21 GLN 64 - HB3 PHE 392 lone 4 96 - 4 - 188/4.3=2 HE21 GLN 64 - HB3 PHE 92 lone 4 96 - 4 - 188/4.6=2 H LEU 122 - HB3 PHE 392 lone 4 100 - 4 - H LEU 122 - HB3 PHE 92 lone 3 100 - 3 - H LEU 122 - HB3 PHE 47 lone 3 65 - 4 - H LEU 122 - HB3 PHE 347 lone 3 65 - 4 - HE21 GLN 64 - HB3 PHE 47 lone 3 60 - 4 - HE21 GLN 64 - HB3 PHE 347 lone 3 60 - 4 - H ALA 95 - HB3 PHE 47 lone 2 38 - 4 - ~1714=2 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 59 - HB3 PHE 347 lone 1 45 - 2 - HE21 GLN 59 - HB3 PHE 47 lone 1 45 - 2 - HE21 GLN 101 - HB3 PHE 47 lone 1 50 - 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 = 0.97: H LEU 93 + HB3 PHE 92 OK 94 97 - 97 - 4.6=95, 444/1.8=20...(9) H LEU 93 + HB3 PHE 392 OK 55 97 - 57 - 444/1.8=15, 421/4.0=14...(12) H LEU 62 - HB3 PHE 392 OK 26 71 - 37 - 187/4.4=8, 106/2.4=7...(8) H LEU 62 - HB3 PHE 92 OK 22 71 - 32 - 187/4.4=7, 186/2.5=6...(8) H GLN 64 - HB3 PHE 392 lone 6 90 - 7 - 106/2.4=1, 3249/1.8=1, 419/4.0=1 H GLN 64 - HB3 PHE 92 lone 6 90 - 7 - 106/2.5=1, 3249/1.8=1 H LEU 93 - HB3 PHE 347 lone 6 61 - 9 - 441/4.4=4 H LEU 93 - HB3 PHE 47 lone 6 61 - 9 - 441/4.4=4 HE1 HIS 51 - HB3 PHE 392 lone 5 95 - 5 - 256/1.8=2 HE1 HIS 51 - HB3 PHE 92 lone 5 95 - 5 - 256/1.8=2 H LEU 62 - HB3 PHE 47 lone 2 40 - 4 - H LEU 62 - HB3 PHE 347 lone 2 40 - 4 - H GLN 64 - HB3 PHE 47 lone 1 54 - 2 - H GLN 64 - HB3 PHE 347 lone 1 54 - 2 - HE1 HIS 51 - HB3 PHE 47 lone 0 58 - 1 - HE1 HIS 51 - HB3 PHE 347 lone 0 58 - 1 - Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 2 out of 4 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 98 99 - 100 - 4.1=100 H PHE 92 + HB3 PHE 392 OK 61 99 - 62 - 3250/1.8=15, 3243/3.0=12...(15) H PHE 92 - HB3 PHE 347 lone 5 63 - 7 - 425/4.4=3 H PHE 92 - HB3 PHE 47 lone 5 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 - 2.5=100 QD PHE 92 + HB2 PHE 392 OK 77 99 - 78 - 129/4.0=11, 3244/1.8=11...(20) H LEU 96 - HB2 PHE 392 OK 17 98 - 17 - 440/4.3=3, 3244/1.8=3...(5) HE22 GLN 59 - HB2 PHE 392 OK 16 96 - 17 - 3244/1.8=2, ~3241=2...(7) H LEU 96 - HB2 PHE 92 OK 16 98 - 16 - 440/4.6=3, ~3366=3...(5) HE22 GLN 59 - HB2 PHE 92 OK 15 96 - 16 - 3244/1.8=2, ~3241=2...(7) HE22 GLN 107 - HB2 PHE 392 lone 2 68 - 2 - HE22 GLN 107 - HB2 PHE 92 lone 2 68 - 2 - Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 2 out of 8 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 91 97 - 95 - 4.6=89, 421/4.1=16...(11) H LEU 93 + HB2 PHE 392 OK 63 97 - 66 - 444=15, 421/4.0=13...(14) H LEU 62 - HB2 PHE 392 OK 29 71 - 41 - 187/4.4=8, 106/2.4=7...(9) H LEU 62 - HB2 PHE 92 OK 25 71 - 36 - 187/4.4=7, 4.4/3238=6...(9) H GLN 64 - HB2 PHE 392 lone 6 90 - 7 - 106/2.4=1, 3246/1.8=1 H GLN 64 - HB2 PHE 92 lone 6 90 - 7 - 106/2.5=1 HE1 HIS 51 - HB2 PHE 392 lone 6 95 - 6 - 256=2 HE1 HIS 51 - HB2 PHE 92 lone 6 95 - 6 - 256=2 Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.95: H PHE 92 + HB2 PHE 92 OK 88 89 - 99 - 4.1=97, 3247/1.8=21...(18) H PHE 92 + HB2 PHE 392 OK 62 89 - 70 - 3247/1.8=13, 129/2.4=13...(20) 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...(35) HG LEU 73 - HB3 LEU 393 OK 14 100 - 14 - 396/1.8=2, 391/3.0=2...(4) QD1 LEU 45 - HB3 LEU 93 OK 13 60 - 22 - 396/1.8=2, ~3274=2...(9) QD1 LEU 45 - HB3 LEU 393 OK 13 60 - 22 - 396/1.8=2, ~3274=2...(9) HG LEU 73 - HB3 LEU 93 OK 13 100 - 13 - 396/1.8=2, 391/2.9=2, 767/4.0=1 ?HB3 LEU 73 - HB3 LEU 393 lone 8 98 - 8 - 767/3.9=2, 391/3.0=1...(4) ?HB3 LEU 73 - HB3 LEU 93 lone 7 98 - 8 - 767/4.0=2, 391/2.9=1, 396/1.8=1 QD1 LEU 89 - HB3 LEU 93 lone 2 71 - 3 - QD1 LEU 89 - HB3 LEU 393 lone 2 71 - 3 - 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=10...(34) HB3 LEU 45 - QD1 LEU 93 OK 27 99 - 27 - 1.8/3270=5, 3253/2.1=3...(10) HB3 LEU 45 - QD1 LEU 393 OK 27 99 - 27 - 1.8/3270=5, 3253/2.1=3...(10) HG LEU 62 - QD1 LEU 93 OK 15 97 - 15 - 3253/2.1=2, 3.0/3270=2 HG LEU 62 - QD1 LEU 393 OK 14 97 - 14 - 3.0/3270=2, 3253/2.1=2 QB ALA 115 - QD1 LEU 393 lone 7 78 - 9 - 2.9/3299=1, 3253/2.1=1 QB ALA 115 - QD1 LEU 93 lone 7 78 - 9 - 2.9/3299=1, 3253/2.1=1 ?HB3 LEU 73 - QD1 LEU 93 lone 1 79 - 1 - ?HB3 LEU 73 - QD1 LEU 393 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 - 99 - 3.1=99, 2.9/391=8...(8) HB3 LEU 93 + QD2 LEU 393 OK 67 93 - 72 - 3251=12, 1.8/3267=8...(34) HB3 LEU 45 - QD2 LEU 93 OK 25 99 - 26 - 1.8/3266=4, 3252/2.1=3...(10) HB3 LEU 45 - QD2 LEU 393 OK 25 99 - 26 - 1.8/3266=4, 3252/2.1=3...(9) HG LEU 62 - QD2 LEU 93 OK 13 97 - 14 - 3252/2.1=2, 3.0/3266=2 HG LEU 62 - QD2 LEU 393 OK 13 97 - 13 - 3252/2.1=2, 3.0/3266=2 QB ALA 115 - QD2 LEU 93 poor 8 78 - 10 - 2.9/3293=1, 1688/3290=1 QB ALA 115 - QD2 LEU 393 poor 8 78 - 10 - 2.9/3293=1 ?HB3 LEU 73 - QD2 LEU 93 lone 1 79 - 1 - ?HB3 LEU 73 - QD2 LEU 393 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 77 99 - 77 - 3252=12, 3271/1.8=10...(35) HB3 LEU 96 - HB3 LEU 93 OK 26 81 - 32 - ~3258=4, ~3260=4...(14) HB3 LEU 96 - HB3 LEU 393 OK 26 81 - 32 - ~3258=4, 395/1.8=4...(14) QD1 LEU 118 - HB3 LEU 393 OK 12 98 - 12 - 3923/3.9=3, 395/1.8=2 QD1 LEU 118 - HB3 LEU 93 OK 11 98 - 11 - 3923/4.0=3, 395/1.8=2 QD2 LEU 118 - HB3 LEU 393 lone 6 68 - 8 - QD2 LEU 118 - HB3 LEU 93 lone 6 68 - 8 - ?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 93 lone 1 63 - 1 - QD2 LEU 68 - HB3 LEU 393 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 75 99 - 76 - 3257=12, 3.1/3251=7...(38) HB2 LEU 65 - HB3 LEU 93 OK 19 98 - 20 - 764/4.0=3, 2365/3.1=2...(7) HB2 LEU 65 - HB3 LEU 393 OK 19 98 - 20 - 764/3.9=3, 2365/3.1=2...(7) HG LEU 118 - HB3 LEU 93 lone 7 100 - 7 - 2.1/3254=1 HG LEU 118 - HB3 LEU 393 lone 7 100 - 7 - 2.1/3254=1 HB3 GLN 101 - HB3 LEU 93 lone 6 95 - 6 - 4.5/1199=1 QB ARG 46 - HB3 LEU 93 lone 6 95 - 6 - QB ARG 46 - HB3 LEU 393 lone 6 95 - 6 - HB3 GLN 101 - HB3 LEU 393 lone 6 95 - 6 - 4.5/1199=1 HB3 PRO 112 - HB3 LEU 93 lone 4 60 - 7 - 2.3/3787=1 HB3 PRO 112 - HB3 LEU 393 lone 4 60 - 7 - 2.3/3787=1 HB2 ARG 74 - HB3 LEU 393 lone 2 90 - 2 - HB2 ARG 74 - HB3 LEU 93 lone 2 90 - 2 - HB3 GLU 113 - HB3 LEU 93 lone 2 85 - 2 - HB3 GLU 113 - HB3 LEU 393 lone 2 85 - 2 - HB3 GLU 81 - HB3 LEU 93 lone 2 100 - 2 - HB3 GLU 81 - HB3 LEU 393 lone 2 100 - 2 - HB3 ARG 103 - HB3 LEU 393 lone 1 81 - 2 - HB3 ARG 103 - HB3 LEU 93 lone 1 81 - 2 - HG LEU 122 - HB3 LEU 93 lone 1 100 - 1 - HG LEU 122 - HB3 LEU 393 lone 1 100 - 1 - HB3 GLU 125 - HB3 LEU 93 lone 1 100 - 1 - HB VAL 104 - HB3 LEU 393 lone 1 63 - 1 - HB3 GLU 125 - HB3 LEU 393 lone 1 100 - 1 - HB VAL 104 - HB3 LEU 93 lone 1 63 - 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 78 100 - 78 - 2.1/3251=10, 2.1/3254=9...(35) QB ARG 70 - HB3 LEU 393 OK 19 95 - 20 - ~3276=3, ~3275=3...(8) QB ARG 70 - HB3 LEU 93 OK 18 95 - 20 - ~3276=3, ~3275=3...(8) QG PRO 75 - HB3 LEU 393 OK 15 100 - 15 - ~3277=2, ~2681=2, 3262=2...(6) QG PRO 75 - HB3 LEU 93 OK 15 100 - 15 - ~3277=2, ~2681=2, 3262=2...(6) HB2 PRO 109 - HB3 LEU 393 lone 8 100 - 8 - ~3275=1, 394/1.8=1 HB2 PRO 109 - HB3 LEU 93 lone 8 100 - 8 - ~3275=1, 394/1.8=1 HB3 PRO 98 - HB3 LEU 393 lone 4 100 - 4 - HB3 PRO 98 - HB3 LEU 93 lone 4 100 - 4 - QB GLU 76 - HB3 LEU 393 lone 4 100 - 4 - QB GLU 76 - HB3 LEU 93 lone 4 100 - 4 - HB3 GLU 60 - HB3 LEU 93 lone 3 95 - 3 - HB3 GLU 60 - HB3 LEU 393 lone 3 95 - 3 - HB2 ARG 103 - HB3 LEU 393 lone 2 100 - 2 - HB2 ARG 103 - HB3 LEU 93 lone 2 100 - 2 - QB GLN 82 - HB3 LEU 93 lone 2 99 - 2 - QB GLN 82 - HB3 LEU 393 lone 2 99 - 2 - HB2 GLU 113 - HB3 LEU 93 lone 2 71 - 2 - HB2 GLU 113 - HB3 LEU 393 lone 2 71 - 2 - HB2 GLU 81 - HB3 LEU 93 lone 1 78 - 2 - HB2 GLU 81 - HB3 LEU 393 lone 1 78 - 2 - HB3 PRO 126 - HB3 LEU 393 lone 1 97 - 1 - HB3 PRO 126 - HB3 LEU 93 lone 1 97 - 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 80 100 - 80 - 3255=13, 3251/3.1=7...(38) HB3 LEU 45 - HB2 LEU 393 OK 24 81 - 30 - 3253/3.1=2, 3252/3.1=2...(12) HB3 LEU 45 - HB2 LEU 93 OK 24 81 - 30 - 3253/3.1=2, 3252/3.1=2...(12) HB3 LEU 65 - HB2 LEU 393 OK 17 83 - 21 - 176=2, 765/3.9=2...(10) HB3 LEU 65 - HB2 LEU 93 OK 17 83 - 21 - 176=2, 765/4.0=2...(10) HG LEU 62 - HB2 LEU 393 poor 10 73 - 13 - 2300/3.9=2, 3253/3.1=1...(4) HG LEU 62 - HB2 LEU 93 poor 9 73 - 13 - 2300/4.0=1, 3253/3.1=1...(4) ?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 = 0.94: QD1 LEU 96 + HB2 LEU 393 OK 75 100 - 76 - 3261/3.0=18, 3318/3.1=16...(20) QD1 LEU 96 + HB2 LEU 93 OK 74 100 - 75 - 3261/2.9=19, 3318/3.1=16...(18) ?HB3 LEU 73 - HB2 LEU 393 OK 14 77 - 17 - 768/3.9=4, 1181/4.6=4...(4) ?HB3 LEU 73 - HB2 LEU 93 OK 12 77 - 15 - 768/4.0=4, 1181/4.6=3...(4) Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 2 out of 2 assignments used, quality = 0.86: QD2 LEU 96 + HA LEU 93 OK 63 99 - 64 - 2.1/3261=21, ~768=9...(18) QD2 LEU 96 + HA LEU 393 OK 62 99 - 63 - 2.1/3261=20, ~768=9...(17) Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 3 out of 4 assignments used, quality = 0.87: QD1 LEU 96 + HA LEU 93 OK 62 100 - 63 - 3332=14, 2.1/3260=11...(17) QD1 LEU 96 + HA LEU 393 OK 62 100 - 62 - 3332=14, 2.1/3260=11...(16) ?HB3 LEU 73 + HA LEU 393 OK 10 76 - 13 - 768/2.9=3, 1181/3.6=3...(4) ?HB3 LEU 73 - HA LEU 93 poor 9 76 - 12 - 768/3.0=2, 1181/3.6=2...(4) 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 88 100 - 88 - 3256=13, 3251/2.1=12...(36) HB3 LEU 45 - HG LEU 393 OK 27 81 - 33 - ~3270=4, 3253/2.1=4...(14) HB3 LEU 45 - HG LEU 93 OK 26 81 - 32 - ~3270=4, 3253/2.1=4...(14) HB3 LEU 93 - QG PRO 375 OK 20 97 - 20 - ~2681=3, ~3277=3, 3256=2...(7) HB3 LEU 93 - QG PRO 75 OK 19 97 - 20 - ~3277=3, ~2681=3, 3256=2...(7) HB3 LEU 65 - HG LEU 393 OK 18 83 - 22 - ~2365=3, 2364/2.1=3...(10) HB3 LEU 65 - HG LEU 93 OK 17 83 - 21 - ~2365=3, 2364/2.1=3...(9) HG LEU 62 - HG LEU 393 OK 12 73 - 16 - 3252/2.1=2, 3253/2.1=2...(9) HG LEU 62 - HG LEU 93 OK 11 73 - 16 - 3252/2.1=2, 3253/2.1=2...(9) HB3 LEU 65 - QG PRO 375 lone 4 77 - 5 - ~2683=1 HB3 LEU 65 - QG PRO 75 lone 4 77 - 5 - ~2683=1 HB3 LEU 45 - QG PRO 375 lone 4 75 - 5 - HB3 LEU 45 - QG PRO 75 lone 3 75 - 4 - HG LEU 62 - QG PRO 75 lone 2 68 - 2 - HG LEU 62 - QG PRO 375 lone 2 68 - 2 - ?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 375 lone 0 75 - 0 - ?HB3 LEU 73 - QG PRO 75 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 68 100 - 68 - 3268=11, 3251/3.0=7...(27) QD2 LEU 93 - QG PRO 375 OK 15 97 - 16 - ~2681=2, 3268=2...(6) QD2 LEU 93 - QG PRO 75 OK 15 97 - 16 - ~2681=2, 3268=2...(6) QD1 LEU 45 - HG LEU 393 OK 13 78 - 17 - 396/3.0=2, ~3270=2...(9) QD1 LEU 45 - HG LEU 93 OK 13 78 - 16 - 396/3.0=2, ~3270=2...(9) HG LEU 73 - HG LEU 393 OK 11 99 - 11 - 3251/3.0=1, 396/3.0=1 HG LEU 73 - HG LEU 93 lone 10 99 - 9 - 3251/3.0=1, 396/3.0=1 HG LEU 73 - QG PRO 375 lone 8 96 - 9 - ~2679=3, ~2681=1, ~2697=1 HG LEU 73 - QG PRO 75 lone 8 96 - 8 - ~2679=3, ~2681=1, ~2697=1 ?HB3 LEU 73 - HG LEU 393 lone 7 98 - 7 - 767/4.9=1, 3251/3.0=1...(4) ?HB3 LEU 73 - HG LEU 93 lone 5 98 - 5 - 767/5.2=1, 3251/3.0=1 QD1 LEU 89 - HG LEU 393 lone 2 87 - 3 - QD1 LEU 45 - QG PRO 375 lone 2 73 - 3 - QD1 LEU 89 - HG LEU 93 lone 2 87 - 3 - QD1 LEU 45 - QG PRO 75 lone 2 73 - 3 - QD1 LEU 89 - QG PRO 375 lone 2 82 - 2 - QD1 LEU 89 - QG PRO 75 lone 2 82 - 2 - ?HB3 LEU 73 - QG PRO 375 lone 1 94 - 1 - ?HB3 LEU 73 - QG PRO 75 lone 1 94 - 1 - 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 lone 3 63 - 5 - QD1 LEU 86 - QG PRO 75 lone 3 63 - 5 - QD1 LEU 86 - HG LEU 393 lone 2 68 - 3 - QD1 LEU 86 - HG LEU 93 lone 2 68 - 3 - ?HB3 LEU 73 - HG LEU 393 lone 0 92 - 0 - ?HB3 LEU 73 - HG LEU 93 lone 0 92 - 0 - ?HB3 LEU 73 - QG PRO 75 lone 0 87 - 0 - ?HB3 LEU 73 - QG PRO 375 lone 0 87 - 0 - Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 5 out of 8 assignments used, quality = 0.91: QD1 LEU 96 + HG LEU 393 OK 64 100 - 64 - 3318/2.1=17, 3261/4.3=13...(18) QD1 LEU 96 + HG LEU 93 OK 60 100 - 60 - 3318/2.1=17, 3261/4.3=13...(15) QD1 LEU 96 + QG PRO 375 OK 16 97 - 16 - ~2696=3, ~2692=2...(5) QD1 LEU 96 + QG PRO 75 OK 15 97 - 16 - ~2696=3, ~2692=2...(5) ?HB3 LEU 73 + HG LEU 393 OK 12 77 - 15 - 3258/3.0=3, 1181/4.9=3...(4) ?HB3 LEU 73 - HG LEU 93 poor 9 77 - 11 - 3258/3.0=3, 768/5.2=3 ?HB3 LEU 73 - QG PRO 375 lone 1 71 - 1 - ?HB3 LEU 73 - QG PRO 75 lone 1 71 - 1 - Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 8 out of 28 assignments used, quality = 0.84: HB2 LEU 45 + QD2 LEU 93 OK 30 100 - 30 - 3270/2.1=6, 1.8/3253=4...(12) HB2 LEU 45 + QD2 LEU 393 OK 30 100 - 30 - 3270/2.1=6, 1.8/3253=4...(12) HG2 ARG 70 + QD2 LEU 393 OK 20 99 - 20 - 3.8/3276=8, 3270/2.1=4...(5) HG2 ARG 70 + QD2 LEU 93 OK 20 99 - 20 - 3.8/3276=8, 3270/2.1=4...(5) HB2 LEU 62 + QD2 LEU 93 OK 17 100 - 17 - 3270/2.1=3, 4.0/3294=2...(5) HB2 LEU 62 + QD2 LEU 393 OK 16 100 - 16 - 3270/2.1=3, 4.0/3294=2...(4) HG3 PRO 109 + QD2 LEU 393 OK 14 100 - 14 - 2.3/3276=4, ~3275=3...(4) HG3 PRO 109 + QD2 LEU 93 OK 14 100 - 14 - 2.3/3276=4, ~3275=3...(4) QB LEU 84 - QD2 LEU 93 lone 7 100 - 7 - 3270/2.1=1 QB LEU 84 - QD2 LEU 393 lone 7 100 - 7 - 3270/2.1=1 HB2 LEU 86 - QD2 LEU 93 lone 5 95 - 5 - ~3264=2 HB2 LEU 86 - QD2 LEU 393 lone 5 95 - 5 - ~3264=2 HG LEU 89 - QD2 LEU 93 lone 4 83 - 5 - HG LEU 89 - QD2 LEU 393 lone 3 83 - 4 - HB2 ARG 108 - QD2 LEU 393 lone 3 96 - 3 - 4.8/3276=2 HB2 ARG 108 - QD2 LEU 93 lone 3 96 - 3 - 4.8/3276=2 QE MET 83 - QD2 LEU 93 lone 2 78 - 3 - QE MET 83 - QD2 LEU 393 lone 2 78 - 3 - HG3 ARG 103 - QD2 LEU 393 lone 2 99 - 2 - HG3 ARG 103 - QD2 LEU 93 lone 2 99 - 2 - QD LYS 80 - QD2 LEU 93 lone 1 97 - 1 - QD LYS 80 - QD2 LEU 393 lone 1 97 - 1 - HG3 ARG 123 - QD2 LEU 93 lone 1 100 - 1 - HG3 ARG 123 - QD2 LEU 393 lone 1 100 - 1 - HG2 ARG 78 - QD2 LEU 93 lone 1 89 - 1 - HG2 ARG 78 - QD2 LEU 393 lone 1 89 - 1 - ?HB3 LEU 73 - QD2 LEU 93 lone 0 28 - 0 - ?HB3 LEU 73 - QD2 LEU 393 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 79 100 - 79 - 396=11, 1.8/3251=11...(36) HB2 LEU 65 - QD2 LEU 93 OK 15 90 - 17 - 2365/2.1=3, 3255/3.1=2...(6) HB2 LEU 65 - QD2 LEU 393 OK 14 90 - 16 - 2365/2.1=3, 3255/3.1=2...(5) QB ARG 46 - QD2 LEU 93 lone 9 99 - 9 - ~668=1, 2.5/3278=1, 3.4/669=1 QB ARG 46 - QD2 LEU 393 lone 9 99 - 9 - ~668=1, 2.5/3278=1, 3.4/669=1 HB3 PRO 112 - QD2 LEU 93 poor 8 78 - 11 - 2.3/3278=1, 3.0/3753=1 HB3 PRO 112 - QD2 LEU 393 poor 8 78 - 10 - 2.3/3278=1, 3.0/3753=1 HB3 GLN 101 - QD2 LEU 93 lone 8 83 - 10 - 3.0/3269=2, 4.5/3291=1 HG LEU 118 - QD2 LEU 93 lone 7 100 - 7 - HB3 GLN 101 - QD2 LEU 393 lone 6 83 - 8 - 3.0/3269=1, 4.5/3291=1 HG LEU 118 - QD2 LEU 393 lone 6 100 - 6 - HB3 ARG 103 - QD2 LEU 93 lone 3 93 - 3 - 4.3/3293=1 HB3 ARG 103 - QD2 LEU 393 lone 3 93 - 3 - 4.3/3293=1 HB2 ARG 74 - QD2 LEU 93 lone 3 98 - 3 - HB2 ARG 74 - QD2 LEU 393 lone 3 98 - 3 - HB3 GLU 113 - QD2 LEU 93 lone 3 96 - 3 - HB3 GLU 113 - QD2 LEU 393 lone 3 96 - 3 - HB3 GLU 81 - QD2 LEU 93 lone 2 98 - 2 - HB3 GLU 81 - QD2 LEU 393 lone 2 98 - 2 - HG LEU 122 - QD2 LEU 93 lone 2 100 - 2 - HG LEU 122 - QD2 LEU 393 lone 2 100 - 2 - HB3 GLU 125 - QD2 LEU 93 lone 1 100 - 1 - HB3 GLU 125 - QD2 LEU 393 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=10, 3.0/3251=7...(25) QB ARG 70 - QD2 LEU 393 OK 16 65 - 25 - 2.5/3276=7, ~3275=4...(10) QB ARG 70 - QD2 LEU 93 OK 16 65 - 25 - 2.5/3276=7, ~3275=4...(10) QG PRO 75 - QD2 LEU 93 OK 12 85 - 14 - 3263=2, ~2681=2...(4) QG PRO 75 - QD2 LEU 393 OK 12 85 - 14 - 3263=2, ~2681=2...(4) HB2 PRO 109 - QD2 LEU 393 OK 11 92 - 11 - 3.0/3276=2, 2.3/3266=2...(4) HB2 PRO 109 - QD2 LEU 93 OK 10 92 - 11 - 3.0/3276=2, 2.3/3266=2...(4) HB3 GLU 60 - QD2 LEU 93 lone 5 100 - 5 - 4.0/3295=1 HB3 GLU 60 - QD2 LEU 393 lone 4 100 - 4 - 4.0/3295=1 HB3 PRO 98 - QD2 LEU 393 lone 4 89 - 4 - HB3 PRO 98 - QD2 LEU 93 lone 4 89 - 4 - QB GLU 76 - QD2 LEU 93 lone 3 92 - 3 - HB2 ARG 103 - QD2 LEU 393 lone 3 97 - 3 - HB2 ARG 103 - QD2 LEU 93 lone 3 97 - 3 - QB GLU 76 - QD2 LEU 393 lone 3 92 - 3 - QB GLN 82 - QD2 LEU 93 lone 2 99 - 2 - QB GLN 82 - QD2 LEU 393 lone 2 99 - 2 - HB2 GLU 113 - QD2 LEU 93 lone 2 97 - 2 - HB2 GLU 113 - QD2 LEU 393 lone 2 97 - 2 - HB2 GLU 81 - QD2 LEU 93 lone 1 99 - 1 - HB2 GLU 81 - QD2 LEU 393 lone 1 99 - 1 - HB3 PRO 126 - QD2 LEU 93 lone 1 73 - 1 - HB3 PRO 126 - QD2 LEU 393 lone 1 73 - 1 - QB GLU 54 - QD2 LEU 93 lone 1 96 - 1 - QB GLU 54 - QD2 LEU 393 lone 1 96 - 1 - HB3 PRO 97 - QD2 LEU 93 lone 0 60 - 0 - HB3 PRO 97 - QD2 LEU 393 lone 0 60 - 0 - Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 3.99 A): 6 out of 18 assignments used, quality = 0.73: QG GLN 105 + QD2 LEU 93 OK 30 68 - 44 - 2.3/1342=10, 2.3/1231=10...(9) QG GLN 105 + QD2 LEU 393 OK 30 68 - 44 - 2.3/1342=10, 2.3/1231=10...(9) HB2 PRO 58 + QD2 LEU 93 OK 15 85 - 18 - 3273/2.1=4, 3.0/3288=3...(6) HB2 PRO 58 + QD2 LEU 393 OK 15 85 - 18 - 3273/2.1=4, 3.0/3288=3...(6) HG2 GLN 101 + QD2 LEU 93 OK 15 100 - 15 - 1174/4.6=3, 3273/2.1=3...(5) HG2 GLN 101 + QD2 LEU 393 OK 11 100 - 11 - 3.5/3291=2, 3273/2.1=2...(4) HG2 GLU 114 - QD2 LEU 393 lone 5 90 - 6 - 3273/2.1=1, 4.0/3288=1 HG2 GLU 114 - QD2 LEU 93 lone 5 90 - 6 - 3273/2.1=1, 4.0/3288=1 HG3 GLU 60 - QD2 LEU 93 lone 5 83 - 6 - 5.1/3295=2, 3273/2.1=1 HB2 PRO 98 - QD2 LEU 93 lone 5 71 - 7 - ~3449=1, 3273/2.1=1 HB2 PRO 98 - QD2 LEU 393 lone 5 71 - 7 - ~3449=1, 3273/2.1=1 HG2 GLU 85 - QD2 LEU 93 lone 4 90 - 5 - 3273/2.1=1 HG2 GLU 85 - QD2 LEU 393 lone 4 90 - 5 - 3273/2.1=1 HG3 GLU 60 - QD2 LEU 393 lone 4 83 - 5 - 5.1/3295=1 HG2 GLU 76 - QD2 LEU 93 lone 3 95 - 3 - HG2 GLU 76 - QD2 LEU 393 lone 3 95 - 3 - HG2 GLU 67 - QD2 LEU 93 lone 2 100 - 2 - HG2 GLU 67 - QD2 LEU 393 lone 2 100 - 2 - Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 8 out of 28 assignments used, quality = 0.80: HB2 LEU 45 + QD1 LEU 393 OK 27 100 - 27 - 3266/2.1=4, 1.8/3252=4...(10) HB2 LEU 45 + QD1 LEU 93 OK 27 100 - 27 - 3266/2.1=4, 1.8/3252=4...(10) HG2 ARG 70 + QD1 LEU 393 OK 18 99 - 18 - 3.8/3275=6, 3266/2.1=3...(4) HG2 ARG 70 + QD1 LEU 93 OK 18 99 - 18 - 3.8/3275=6, 3266/2.1=3...(4) HB2 LEU 62 + QD1 LEU 93 OK 14 100 - 14 - 3266/2.1=2, 3.0/3252=2 HB2 LEU 62 + QD1 LEU 393 OK 14 100 - 14 - 3266/2.1=2, 3.0/3252=2 HG3 PRO 109 + QD1 LEU 393 OK 13 100 - 13 - 2.3/3275=4, 3266/2.1=2...(5) HG3 PRO 109 + QD1 LEU 93 OK 13 100 - 13 - 2.3/3275=4, 3266/2.1=2...(5) QB LEU 84 - QD1 LEU 93 lone 6 100 - 6 - 3266/2.1=1 QB LEU 84 - QD1 LEU 393 lone 6 100 - 5 - 3266/2.1=1 HB2 LEU 86 - QD1 LEU 93 lone 4 95 - 4 - ~3264=2 HB2 LEU 86 - QD1 LEU 393 lone 4 95 - 4 - ~3264=2 HB2 ARG 108 - QD1 LEU 393 lone 4 96 - 4 - 4.8/3275=2 HB2 ARG 108 - QD1 LEU 93 lone 4 96 - 4 - 4.8/3275=2 HG LEU 89 - QD1 LEU 93 lone 3 83 - 3 - HG LEU 89 - QD1 LEU 393 lone 2 83 - 3 - HG3 ARG 103 - QD1 LEU 393 lone 2 99 - 2 - HG3 ARG 103 - QD1 LEU 93 lone 2 99 - 2 - QE MET 83 - QD1 LEU 393 lone 1 78 - 2 - QE MET 83 - QD1 LEU 93 lone 1 78 - 2 - HG2 ARG 78 - QD1 LEU 93 lone 1 89 - 1 - QD LYS 80 - QD1 LEU 93 lone 1 97 - 1 - HG2 ARG 78 - QD1 LEU 393 lone 1 89 - 1 - QD LYS 80 - QD1 LEU 393 lone 1 97 - 1 - 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 93 lone 0 28 - 0 - ?HB3 LEU 73 - QD1 LEU 393 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 89 95 - 94 - 3.1=91, ~3253=6...(9) HB2 LEU 93 + QD1 LEU 393 OK 64 95 - 68 - 1.8/3254=8, 395=8...(34) HB2 LEU 65 - QD1 LEU 93 OK 16 100 - 17 - 2365=3, 764/4.8=2...(5) HB2 LEU 65 - QD1 LEU 393 OK 16 100 - 16 - 2365=3, 764/4.8=2...(5) HB3 GLN 101 - QD1 LEU 93 lone 6 99 - 6 - 3.0/3273=1 HG LEU 118 - QD1 LEU 93 lone 6 98 - 6 - QB ARG 46 - QD1 LEU 93 lone 6 85 - 7 - 3.4/668=2, 2.5/3279=1 HG LEU 118 - QD1 LEU 393 lone 6 98 - 6 - QB ARG 46 - QD1 LEU 393 lone 6 85 - 7 - 3.4/668=2 HB3 GLN 101 - QD1 LEU 393 lone 5 99 - 5 - HB2 ARG 74 - QD1 LEU 93 lone 5 78 - 6 - 4.8/2681=2, 4.0/999=1 HB2 ARG 74 - QD1 LEU 393 lone 5 78 - 6 - 4.8/2681=2, 4.0/999=1 HB VAL 104 - QD1 LEU 93 lone 4 78 - 5 - 4.4/3301=3 HB VAL 104 - QD1 LEU 393 lone 3 78 - 4 - 4.4/3301=3 HB3 ARG 103 - QD1 LEU 393 lone 2 65 - 3 - HB3 ARG 103 - QD1 LEU 93 lone 2 65 - 3 - HB3 GLU 81 - QD1 LEU 93 lone 2 100 - 1 - HB3 GLU 81 - QD1 LEU 393 lone 1 100 - 1 - HB3 GLU 113 - QD1 LEU 93 lone 1 71 - 2 - HB3 GLU 113 - QD1 LEU 393 lone 1 71 - 2 - HG LEU 122 - QD1 LEU 93 lone 1 98 - 1 - HG LEU 122 - QD1 LEU 393 lone 1 98 - 1 - HB3 GLU 125 - QD1 LEU 93 lone 1 99 - 1 - HB3 GLU 125 - QD1 LEU 393 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 - 57 - 3268/2.1=7, 3.0/3271=6...(24) QB ARG 70 - QD1 LEU 393 OK 15 65 - 24 - 2.5/3275=6, ~3276=4...(9) QB ARG 70 - QD1 LEU 93 OK 15 65 - 23 - 2.5/3275=6, ~3276=4...(9) QG PRO 75 - QD1 LEU 93 OK 11 85 - 13 - 2.2/2681=2, 3263/2.1=2...(4) QG PRO 75 - QD1 LEU 393 OK 11 85 - 13 - 2.2/2681=3, 3263/2.1=2...(4) HB2 PRO 109 - QD1 LEU 393 poor 10 92 - 10 - 3.0/3275=3, 2.3/3270=2...(4) HB2 PRO 109 - QD1 LEU 93 poor 10 92 - 10 - 3.0/3275=2, 2.3/3270=2...(4) HB3 GLU 60 - QD1 LEU 93 lone 4 100 - 4 - 4.0/3301=1 HB3 GLU 60 - QD1 LEU 393 lone 4 100 - 4 - HB3 PRO 98 - QD1 LEU 393 lone 4 89 - 4 - HB3 PRO 98 - QD1 LEU 93 lone 4 89 - 4 - QB GLU 76 - QD1 LEU 93 lone 3 92 - 3 - QB GLU 76 - QD1 LEU 393 lone 3 92 - 3 - HB2 ARG 103 - QD1 LEU 393 lone 3 97 - 3 - HB2 ARG 103 - QD1 LEU 93 lone 3 97 - 3 - QB GLN 82 - QD1 LEU 93 lone 2 99 - 2 - QB GLN 82 - QD1 LEU 393 lone 2 99 - 2 - HB2 GLU 113 - QD1 LEU 93 lone 2 97 - 2 - HB2 GLU 113 - QD1 LEU 393 lone 2 97 - 2 - HB2 GLU 81 - QD1 LEU 93 lone 1 99 - 1 - HB2 GLU 81 - QD1 LEU 393 lone 1 99 - 1 - HB3 PRO 126 - QD1 LEU 93 lone 1 73 - 1 - HB3 PRO 126 - QD1 LEU 393 lone 1 73 - 1 - QB GLU 54 - QD1 LEU 93 lone 1 96 - 1 - QB GLU 54 - QD1 LEU 393 lone 1 96 - 1 - HB3 PRO 97 - QD1 LEU 93 lone 0 60 - 0 - HB3 PRO 97 - QD1 LEU 393 lone 0 60 - 0 - Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 4 out of 18 assignments used, quality = 0.59: QG GLN 105 + QD1 LEU 93 OK 25 68 - 37 - 2.3/3297=8, ~1342=7...(9) QG GLN 105 + QD1 LEU 393 OK 25 68 - 37 - 2.3/3297=8, ~1342=7...(9) HB2 PRO 58 + QD1 LEU 93 OK 14 85 - 17 - 3.0/3287=4, 1.8/8258=3...(5) HB2 PRO 58 + QD1 LEU 393 OK 14 85 - 17 - 3.0/3287=4, 1.8/8258=3...(5) HG2 GLN 101 - QD1 LEU 93 poor 10 100 - 10 - 3269/2.1=3, 1174/4.6=2 HG2 GLN 101 - QD1 LEU 393 lone 7 100 - 7 - 3269/2.1=2 HG2 GLU 114 - QD1 LEU 393 lone 5 90 - 6 - 4.0/3287=2, 3269/2.1=1 HG2 GLU 114 - QD1 LEU 93 lone 5 90 - 6 - 4.0/3287=2, 3269/2.1=1 HB2 PRO 98 - QD1 LEU 393 lone 5 71 - 6 - 2.3/3449=2 HB2 PRO 98 - QD1 LEU 93 lone 5 71 - 6 - 2.3/3449=2 HG2 GLU 85 - QD1 LEU 93 lone 4 90 - 5 - HG3 GLU 60 - QD1 LEU 93 lone 4 83 - 5 - 5.1/3301=2, 3269/2.1=1 HG2 GLU 85 - QD1 LEU 393 lone 4 90 - 5 - HG3 GLU 60 - QD1 LEU 393 lone 4 83 - 4 - 5.1/3301=1 HG2 GLU 76 - QD1 LEU 93 lone 2 95 - 2 - HG2 GLU 76 - QD1 LEU 393 lone 2 95 - 2 - HG2 GLU 67 - QD1 LEU 93 lone 2 100 - 2 - HG2 GLU 67 - QD1 LEU 393 lone 2 100 - 1 - Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 4 out of 16 assignments used, quality = 0.85: QB ALA 95 + HA LEU 93 OK 43 100 - 43 - 1725/3.6=9, 1726/3.0=6...(9) QB ALA 95 + HA LEU 393 OK 39 100 - 39 - 1725/3.6=10, 1726/2.9=6...(8) HG LEU 45 + HA LEU 93 OK 35 100 - 35 - 758=4, 2.1/391=3...(18) HG LEU 45 + HA LEU 393 OK 34 100 - 34 - 758=4, 2.1/391=3...(18) QB ALA 43 - HA LEU 93 lone 5 99 - 5 - QB ALA 43 - HA LEU 393 lone 5 99 - 5 - QG ARG 48 - HA LEU 393 lone 2 100 - 2 - HG2 LYS 80 - HA LEU 93 lone 2 99 - 2 - QG ARG 66 - HA LEU 93 lone 2 73 - 3 - QG ARG 48 - HA LEU 93 lone 2 100 - 2 - QG ARG 66 - HA LEU 393 lone 2 73 - 3 - HG2 LYS 80 - HA LEU 393 lone 2 99 - 2 - QG ARG 74 - HA LEU 93 lone 2 60 - 3 - QG ARG 74 - HA LEU 393 lone 1 60 - 2 - ?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 = 0.67: HA ARG 70 + QD1 LEU 393 OK 33 100 - 33 - 3276/2.1=13, 3.0/3299=6...(9) HA ARG 70 + QD1 LEU 93 OK 33 100 - 33 - 3276/2.1=13, 3.0/3299=6...(8) HD3 PRO 109 + QD1 LEU 393 OK 14 87 - 16 - 3276/2.1=4, 2.3/3270=3...(5) HD3 PRO 109 + QD1 LEU 93 OK 14 87 - 16 - 3276/2.1=4, 2.3/3270=3...(5) Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 4 out of 4 assignments used, quality = 0.65: HA ARG 70 + QD2 LEU 393 OK 34 99 - 35 - 3275/2.1=13, 3.0/3293=6...(11) HA ARG 70 + QD2 LEU 93 OK 34 99 - 34 - 3275/2.1=13, 3.0/3293=6...(10) HD3 PRO 109 + QD2 LEU 393 OK 11 71 - 16 - 3275/2.1=5, 2.3/3266=3...(4) HD3 PRO 109 + QD2 LEU 93 OK 11 71 - 16 - 3275/2.1=5, 2.3/3266=3...(4) Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 4 out of 14 assignments used, quality = 0.58: HA PHE 92 + HB2 LEU 393 OK 21 63 - 33 - 3.6/3281=10, 3242/3.9=5...(10) HA PHE 92 + HB2 LEU 93 OK 20 63 - 31 - 3.6/3281=14, ~428=4...(9) HD2 PRO 75 + HB2 LEU 393 OK 19 81 - 24 - ~2681=6, 2.2/394=2...(11) HD2 PRO 75 + HB2 LEU 93 OK 19 81 - 23 - ~2681=5, 2.2/394=2...(11) HA GLU 90 - HB2 LEU 393 lone 8 89 - 9 - ~1147=2, ~1148=2...(4) HA GLU 90 - HB2 LEU 93 lone 8 89 - 9 - ~1147=2, ~1148=2...(4) HA ALA 43 - HB2 LEU 93 lone 4 65 - 7 - HA ALA 43 - HB2 LEU 393 lone 4 65 - 6 - HA ILE 100 - HB2 LEU 393 lone 2 97 - 2 - HA ILE 100 - HB2 LEU 93 lone 2 97 - 2 - HB3 SER 111 - HB2 LEU 393 lone 2 65 - 3 - ~3737=1 HB3 SER 111 - HB2 LEU 93 lone 2 65 - 3 - ~3737=1 HB3 SER 79 - HB2 LEU 393 lone 1 73 - 1 - HB3 SER 79 - HB2 LEU 93 lone 1 73 - 1 - Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 4 out of 24 assignments used, quality = 0.61: HA GLN 105 + QD2 LEU 93 OK 27 93 - 30 - 3.0/3295=6, 5.7/1231=4...(8) HA GLN 105 + QD2 LEU 393 OK 27 93 - 29 - 3.0/3295=6, 5.7/1231=4...(8) HA GLN 91 + QD2 LEU 93 OK 16 97 - 17 - 1861/4.6=5, 3220/4.0=4...(4) HA GLN 91 + QD2 LEU 393 OK 13 97 - 13 - 3220/4.0=3, 1863/4.8=3 HA PRO 112 - QD2 LEU 93 poor 10 83 - 12 - 3.6/3753=2, 3.6/3775=1...(4) HA PRO 112 - QD2 LEU 393 poor 9 83 - 11 - 3.6/3753=2, 3.6/3775=1...(4) HA ARG 46 - QD2 LEU 93 poor 9 81 - 11 - ~668=2, 2.9/669=2...(4) HA GLN 59 - QD2 LEU 93 lone 9 100 - 9 - 3.6/3295=2, 2215/4.8=1 HA ARG 46 - QD2 LEU 393 poor 9 81 - 11 - ~668=2, 2.9/669=2...(4) HA GLN 59 - QD2 LEU 393 lone 8 100 - 7 - 3.6/3295=2, 2215/4.8=1 HA ALA 115 - QD2 LEU 393 lone 6 76 - 8 - 3.0/3293=2, 2.1/3253=1, ~3299=1 HA ALA 115 - QD2 LEU 93 lone 6 76 - 8 - 3.0/3293=2, 2.1/3253=1, ~3299=1 QA GLY 121 - QD2 LEU 93 lone 4 89 - 4 - QA GLY 121 - QD2 LEU 393 lone 4 89 - 4 - HA LEU 89 - QD2 LEU 393 lone 4 73 - 5 - 3.6/1147=2 HA LEU 89 - QD2 LEU 93 lone 4 73 - 5 - 3.6/1147=2 HA GLN 82 - QD2 LEU 93 lone 3 99 - 3 - HA GLN 82 - QD2 LEU 393 lone 3 99 - 3 - QA GLY 127 - QD2 LEU 93 lone 2 99 - 2 - QA GLY 127 - QD2 LEU 393 lone 2 99 - 2 - QA GLY 106 - QD2 LEU 93 lone 2 99 - 2 - QA GLY 106 - QD2 LEU 393 lone 1 99 - 1 - HA GLN 71 - QD2 LEU 93 lone 1 85 - 2 - HA GLN 71 - QD2 LEU 393 lone 1 85 - 1 - Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 10 out of 28 assignments used, quality = 0.84: HA GLN 105 + QD1 LEU 93 OK 29 100 - 29 - 3.0/3301=6, 3278/2.1=5...(8) HA GLN 105 + QD1 LEU 393 OK 28 100 - 28 - 3.0/3301=6, 3278/2.1=5...(8) HA GLN 91 + QD1 LEU 93 OK 19 100 - 19 - 1861/4.6=5, 3220/4.0=4...(5) HA PHE 92 + QD1 LEU 93 OK 15 83 - 19 - 3.6/3300=7, 3.7/3296=4...(4) HA PHE 92 + QD1 LEU 393 OK 15 83 - 18 - 3.6/3300=6, 3.7/3296=4...(4) HA GLN 91 + QD1 LEU 393 OK 14 100 - 14 - 3220/4.0=4, 1863/4.8=3...(4) HD2 PRO 75 + QD1 LEU 93 OK 12 65 - 19 - 1.8/2681=5, 2.2/3272=2...(7) HD2 PRO 75 + QD1 LEU 393 OK 12 65 - 19 - 1.8/2681=5, 2.2/3272=2...(7) HA ARG 46 + QD1 LEU 93 OK 11 99 - 11 - 2.9/668=3, 3278/2.1=2...(4) HA ARG 46 + QD1 LEU 393 OK 11 99 - 11 - 2.9/668=3, 3278/2.1=1...(4) HA PRO 112 - QD1 LEU 93 lone 9 99 - 9 - 3278/2.1=2 HA PRO 112 - QD1 LEU 393 lone 8 99 - 8 - 3278/2.1=2 HA GLN 59 - QD1 LEU 93 lone 7 89 - 8 - 3.6/3301=2, 3278/2.1=2 HA GLN 59 - QD1 LEU 393 lone 6 89 - 7 - 3.6/3301=2, 3278/2.1=1 QA GLY 121 - QD1 LEU 93 lone 4 100 - 4 - QA GLY 121 - QD1 LEU 393 lone 4 100 - 4 - HA GLN 82 - QD1 LEU 93 lone 3 83 - 3 - HA GLN 82 - QD1 LEU 393 lone 2 83 - 3 - HB3 SER 111 - QD1 LEU 93 lone 2 81 - 3 - HB3 SER 111 - QD1 LEU 393 lone 2 81 - 3 - HA GLN 71 - QD1 LEU 93 lone 2 99 - 2 - HA GLN 71 - QD1 LEU 393 lone 2 99 - 2 - QA GLY 127 - QD1 LEU 93 lone 2 100 - 2 - QA GLY 127 - QD1 LEU 393 lone 2 100 - 2 - QA GLY 106 - QD1 LEU 93 lone 1 81 - 2 - QA GLY 106 - QD1 LEU 393 lone 1 81 - 2 - HB3 SER 79 - QD1 LEU 93 lone 1 73 - 1 - HB3 SER 79 - QD1 LEU 393 lone 1 73 - 1 - Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 2 out of 10 assignments used, quality = 0.98: H GLY 94 + HB2 LEU 93 OK 94 100 - 94 - 4.6=86, 1178/1.8=18...(17) H GLY 94 + HB2 LEU 393 OK 72 100 - 72 - 1178/1.8=13, 438/3.9=11...(19) H ALA 61 - HB2 LEU 393 OK 15 90 - 16 - 438/3.9=3, 3283/1.8=3...(6) H ALA 61 - HB2 LEU 93 OK 14 90 - 16 - 438/4.0=3, 3283/1.8=3...(6) H ALA 117 - HB2 LEU 393 lone 8 95 - 9 - 1293=2 H ALA 117 - HB2 LEU 93 lone 8 95 - 8 - 1293=2 H VAL 77 - HB2 LEU 393 lone 8 99 - 8 - 3283/1.8=1, 1017/3.0=1 H VAL 77 - HB2 LEU 93 lone 8 99 - 8 - 3283/1.8=1 H GLU 90 - HB2 LEU 393 lone 7 68 - 10 - 1147/3.1=2, 1148/3.1=2...(4) H GLU 90 - HB2 LEU 93 lone 7 68 - 10 - 1147/3.1=2, 1148/3.1=2...(4) 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=99, 3282/1.8=16...(16) H LEU 93 + HB2 LEU 393 OK 75 100 - 75 - 3282/1.8=13, 3285/3.0=10...(24) H LEU 62 - HB2 LEU 393 OK 22 93 - 24 - 3282/1.8=3, 177/4.6=3...(7) H LEU 62 - HB2 LEU 93 OK 22 93 - 24 - 3282/1.8=3, 3294/3.1=3...(7) H LEU 45 - HB2 LEU 393 OK 21 76 - 28 - 684=5, 3.0/392=3...(12) H LEU 45 - HB2 LEU 93 OK 21 76 - 28 - 684=5, 3.0/392=3...(12) H GLN 64 - HB2 LEU 93 lone 10 100 - 10 - 3282/1.8=1, 3300/3.1=1...(5) H GLN 64 - HB2 LEU 393 lone 10 100 - 9 - 3282/1.8=1, 3285/3.0=1 HE1 HIS 51 - HB2 LEU 93 lone 3 73 - 4 - HE1 HIS 51 - HB2 LEU 393 lone 3 73 - 4 - 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 - 93 - 4.0=86, 3281/1.8=12...(12) H LEU 93 + HB3 LEU 393 OK 71 99 - 72 - 765=12, 3285/3.0=9...(21) H LEU 62 - HB3 LEU 93 OK 16 78 - 21 - 3281/1.8=3, 3294/3.1=2...(8) H LEU 62 - HB3 LEU 393 OK 16 78 - 21 - 3281/1.8=3, 3294/3.1=2...(8) H GLN 64 - HB3 LEU 93 lone 8 95 - 8 - 3281/1.8=1 H GLN 64 - HB3 LEU 393 lone 8 95 - 8 - 3281/1.8=1, 3285/3.0=1 HE1 HIS 51 - HB3 LEU 93 lone 3 90 - 3 - HE1 HIS 51 - HB3 LEU 393 lone 3 90 - 3 - Peak 3283 from c13no.peaks (7.78, 1.37, 41.68 ppm; 4.30 A): 2 out of 10 assignments used, quality = 0.97: H GLY 94 + HB3 LEU 93 OK 91 99 - 91 - 4.6=79, 1176/1.8=15...(16) H GLY 94 + HB3 LEU 393 OK 71 99 - 72 - 1178=15, 3280/1.8=11...(18) H ALA 61 - HB3 LEU 393 OK 15 99 - 15 - 173/3.9=3, 3280/1.8=2...(6) H ALA 61 - HB3 LEU 93 OK 15 99 - 15 - 173/4.0=3, 3292/3.1=2...(7) H VAL 77 - HB3 LEU 393 lone 7 100 - 7 - 3280/1.8=1 H VAL 77 - HB3 LEU 93 lone 7 100 - 7 - 3280/1.8=1 H ALA 117 - HB3 LEU 393 lone 5 81 - 6 - 1293/1.8=1 H ALA 117 - HB3 LEU 93 lone 5 81 - 6 - 1293/1.8=1 H ARG 123 - HB3 LEU 393 lone 1 76 - 2 - H ARG 123 - HB3 LEU 93 lone 1 76 - 2 - Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.60 A): 4 out of 12 assignments used, quality = 0.86: QD PHE 92 + HG LEU 393 OK 44 83 - 53 - ~3290=12, 3289/2.1=11...(14) QD PHE 92 + HG LEU 93 OK 41 83 - 49 - ~3290=12, 3289/2.1=11...(11) H LEU 96 + HG LEU 393 OK 37 100 - 37 - 4.6/3265=8, 3289/2.1=8...(9) H LEU 96 + HG LEU 93 OK 34 100 - 34 - 3289/2.1=9, 4.6/3265=8...(7) HE22 GLN 59 - HG LEU 393 poor 8 73 - 11 - 3289/2.1=2, 3296/2.1=2...(6) HE22 GLN 59 - HG LEU 93 poor 8 73 - 10 - 3289/2.1=2, 3296/2.1=2...(5) QD PHE 92 - QG PRO 375 lone 4 77 - 6 - 4.6/3285=1 QD PHE 92 - QG PRO 75 lone 4 77 - 6 - 4.6/3285=1 H LEU 96 - QG PRO 375 lone 4 97 - 4 - 4.6/3265=2 H LEU 96 - QG PRO 75 lone 4 97 - 4 - 4.6/3265=2 HE22 GLN 59 - QG PRO 375 lone 1 68 - 1 - HE22 GLN 59 - QG PRO 75 lone 1 68 - 1 - Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 3.72 A): 4 out of 16 assignments used, quality = 0.92: H LEU 93 + HG LEU 93 OK 70 99 - 71 - 5.2=37, 3282/3.0=12...(12) H LEU 93 + HG LEU 393 OK 65 99 - 67 - 3282/3.0=9, 3.0/389=9...(22) H LEU 62 + HG LEU 393 OK 14 78 - 18 - 3294/2.1=3, 3300/2.1=2...(6) H LEU 62 + HG LEU 93 OK 13 78 - 17 - 3294/2.1=3, 3300/2.1=3...(5) H LEU 93 - QG PRO 375 lone 9 95 - 10 - 764=1, 3.0/389=1...(5) H LEU 93 - QG PRO 75 lone 9 95 - 10 - 764=1, 3.0/389=1...(5) H GLN 64 - HG LEU 393 lone 7 95 - 7 - 3300/2.1=1, 3282/3.0=1 H GLN 64 - HG LEU 93 lone 7 95 - 7 - 3300/2.1=1, 3294/2.1=1 HE1 HIS 51 - HG LEU 393 lone 3 90 - 3 - 259=1 HE1 HIS 51 - HG LEU 93 lone 3 90 - 3 - 259=1 H LEU 62 - QG PRO 375 lone 2 73 - 2 - H LEU 62 - QG PRO 75 lone 2 73 - 2 - H GLN 64 - QG PRO 375 lone 1 90 - 1 - H GLN 64 - QG PRO 75 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): 8 out of 16 assignments used, quality = 0.92: H GLY 94 + HG LEU 393 OK 51 73 - 70 - 3.6/389=11, 1180/2.1=9...(18) H GLY 94 + HG LEU 93 OK 44 73 - 60 - 1180/2.1=12, 1178/3.0=12...(13) H VAL 77 + QG PRO 375 OK 30 90 - 33 - 294/4.8=13, 4.6/2719=8...(7) H VAL 77 + QG PRO 75 OK 26 90 - 28 - 294/4.8=15, 304/2.2=5...(5) H ALA 61 + HG LEU 393 OK 15 95 - 16 - 173/4.9=2, 3298/2.1=2...(6) H ALA 61 + HG LEU 93 OK 14 95 - 15 - 3292/2.1=2, 3298/2.1=2...(6) H ARG 123 + QG PRO 375 OK 11 99 - 11 - ~2691=1, ~2690=1, 3.0/1230=1 H ARG 123 + QG PRO 75 OK 10 99 - 10 - ~2691=1, ~2690=1, 3.0/1230=1 H ALA 61 - QG PRO 375 lone 9 99 - 9 - 307/4.8=2, ~2696=1 H GLY 94 - QG PRO 375 poor 9 78 - 12 - 3.6/389=2, 4.6/3263=2...(6) H GLY 94 - QG PRO 75 poor 9 78 - 12 - 3.6/389=2, 4.6/3263=2...(6) H ALA 61 - QG PRO 75 lone 9 99 - 9 - 307/4.8=2, ~2696=1 H VAL 77 - HG LEU 393 lone 8 85 - 9 - 1017=1, 4.6/2719=1...(4) H VAL 77 - HG LEU 93 lone 7 85 - 9 - 1017=1, 3298/2.1=1...(4) H ARG 123 - HG LEU 393 lone 2 95 - 2 - H ARG 123 - HG LEU 93 lone 2 95 - 2 - Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 0 out of 16 assignments used, low quality = 0.29: HD2 PRO 58 - QD1 LEU 93 OK 16 97 - 16 - 1.8/8242=4, 3.0/3273=3...(5) HD2 PRO 58 - QD1 LEU 393 OK 16 97 - 16 - 1.8/8242=4, 3.0/3273=3...(5) HA GLU 114 - QD1 LEU 93 lone 7 92 - 7 - 3.6/3299=2, 3288/2.1=2 HA GLU 114 - QD1 LEU 393 lone 7 92 - 7 - 3.6/3299=2, 3288/2.1=2 HA ARG 74 - QD1 LEU 393 poor 6 57 - 11 - 3.8/2681=5, 3.0/999=3 HA ARG 74 - QD1 LEU 93 poor 6 57 - 11 - 3.8/2681=4, 3.0/999=3 HA GLN 64 - QD1 LEU 93 lone 5 87 - 6 - 2.9/3300=1 HA GLN 64 - QD1 LEU 393 lone 5 87 - 6 - 2.9/3300=1 HA ALA 63 - QD1 LEU 93 lone 3 100 - 3 - 3.6/3300=1 HA ALA 63 - QD1 LEU 393 lone 3 100 - 3 - HA GLU 85 - QD1 LEU 93 lone 3 60 - 5 - HA GLU 85 - QD1 LEU 393 lone 3 60 - 5 - HA TYR 52 - QD1 LEU 93 lone 2 100 - 2 - HA TYR 52 - QD1 LEU 393 lone 2 100 - 2 - HA ALA 102 - QD1 LEU 93 lone 2 57 - 3 - HA ALA 102 - QD1 LEU 393 lone 2 57 - 3 - Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 4 out of 18 assignments used, quality = 0.67: HA LEU 96 + QD2 LEU 93 OK 31 83 - 38 - 3.7/3318=13, 2.9/3289=8...(10) HA LEU 96 + QD2 LEU 393 OK 29 83 - 35 - 3.7/3318=13, 2.9/3289=7...(10) HD2 PRO 58 + QD2 LEU 93 OK 18 100 - 18 - 3287/2.1=6, 3.0/3269=3...(5) HD2 PRO 58 + QD2 LEU 393 OK 18 100 - 18 - 3287/2.1=6, ~8242=3...(5) HA GLU 114 - QD2 LEU 93 lone 9 100 - 9 - 3287/2.1=3, 3.6/3293=3 HA GLU 114 - QD2 LEU 393 lone 9 100 - 9 - 3287/2.1=3, 3.6/3293=3 HA GLU 85 - QD2 LEU 93 lone 4 95 - 5 - 3287/2.1=1 HA GLU 85 - QD2 LEU 393 lone 4 95 - 4 - 3287/2.1=1 HA ALA 63 - QD2 LEU 93 lone 3 92 - 4 - 3287/2.1=1, 3.6/3294=1 HA ALA 63 - QD2 LEU 393 lone 3 92 - 4 - 3287/2.1=1, 3.6/3294=1 HA LEU 68 - QD2 LEU 93 lone 3 85 - 3 - 3.6/3295=2 HA LEU 68 - QD2 LEU 393 lone 3 85 - 3 - 3.6/3295=2 HA TYR 52 - QD2 LEU 93 lone 2 92 - 2 - HA TYR 52 - QD2 LEU 393 lone 2 92 - 2 - HA2 GLY 39 - QD2 LEU 93 lone 1 73 - 2 - HA2 GLY 39 - QD2 LEU 393 lone 1 73 - 2 - HA ALA 42 - QD2 LEU 93 lone 1 65 - 1 - HA ALA 42 - QD2 LEU 393 lone 1 65 - 1 - Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 4 out of 6 assignments used, quality = 0.86: QD PHE 92 + QD2 LEU 93 OK 44 96 - 46 - 2.2/3290=13, 3296/2.1=6...(12) QD PHE 92 + QD2 LEU 393 OK 43 96 - 46 - 2.2/3290=13, 3296/2.1=6...(12) H LEU 96 + QD2 LEU 93 OK 35 100 - 36 - 4.6/3318=8, 2.9/3288=5...(10) H LEU 96 + QD2 LEU 393 OK 33 100 - 33 - 4.6/3318=8, 3284/2.1=5...(9) HE22 GLN 59 - QD2 LEU 93 poor 10 90 - 11 - 1.7/3291=2, 3296/2.1=2...(6) HE22 GLN 59 - QD2 LEU 393 lone 9 90 - 10 - 1.7/3291=1, 3296/2.1=1...(5) Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 2 out of 6 assignments used, quality = 0.66: QE PHE 92 + QD2 LEU 93 OK 43 100 - 43 - 2.2/3289=10, ~3296=6...(13) QE PHE 92 + QD2 LEU 393 OK 41 100 - 41 - 2.2/3289=10, ~3296=5...(12) QD PHE 50 - QD2 LEU 393 lone 3 65 - 5 - 80/4.8=2 QD PHE 50 - QD2 LEU 93 lone 3 65 - 5 - 80/4.8=2 HD2 HIS 51 - QD2 LEU 93 lone 1 93 - 1 - HD2 HIS 51 - QD2 LEU 393 lone 1 93 - 1 - Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 7 out of 14 assignments used, quality = 0.83: H ALA 95 + QD2 LEU 93 OK 33 78 - 42 - 423/4.6=15, 4.6/3289=7...(9) H ALA 95 + QD2 LEU 393 OK 29 78 - 37 - 4.6/1180=9, 4.6/3289=6...(9) HE21 GLN 101 + QD2 LEU 93 OK 28 92 - 31 - 1199/3.1=6, 431/4.6=5...(10) HE21 GLN 101 + QD2 LEU 393 OK 24 92 - 27 - 1199/3.1=5, 455/4.0=4...(9) HE21 GLN 59 + QD2 LEU 93 OK 15 87 - 17 - 1.7/3289=3, 439/4.8=3...(7) HE21 GLN 59 + QD2 LEU 393 OK 13 87 - 15 - 439/4.8=3, 1.7/3289=2...(6) H PHE 47 + QD2 LEU 393 OK 10 93 - 11 - 4.6/669=2, 3.6/3278=2...(5) H PHE 47 - QD2 LEU 93 poor 10 93 - 11 - 4.6/669=2, 3.6/3278=2...(4) H GLY 57 - QD2 LEU 93 lone 8 83 - 9 - 4.8/3288=4, 439/4.8=1 H LEU 122 - QD2 LEU 93 lone 7 98 - 7 - 4.6/3293=1, 2.5/3278=1 H GLY 57 - QD2 LEU 393 lone 7 83 - 9 - 4.8/3288=4, 439/4.8=1 H LEU 122 - QD2 LEU 393 lone 7 98 - 7 - 4.6/3293=1, 2.5/3278=1 HE21 GLN 64 - QD2 LEU 93 lone 5 90 - 5 - 188/4.8=2 HE21 GLN 64 - QD2 LEU 393 lone 5 90 - 5 - 188/4.8=2 Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 2 out of 10 assignments used, quality = 1.00: H GLY 94 + QD2 LEU 93 OK 99 99 - 100 - 4.6=100 H GLY 94 + QD2 LEU 393 OK 76 99 - 76 - 1180=14, 3.6/391=12...(19) H ALA 61 - QD2 LEU 93 OK 21 99 - 21 - 3298/2.1=3, 4.6/3295=3...(8) H ALA 61 - QD2 LEU 393 OK 20 99 - 20 - 3298/2.1=3, 173/4.8=3...(8) H VAL 77 - QD2 LEU 393 lone 9 100 - 9 - 3298/2.1=1, 1017/2.1=1...(4) H VAL 77 - QD2 LEU 93 lone 9 100 - 9 - 3298/2.1=1, 1017/2.1=1...(4) H ALA 117 - QD2 LEU 93 lone 6 81 - 8 - 1293/3.1=1 H ALA 117 - QD2 LEU 393 lone 6 81 - 8 - 1293/3.1=1 H ARG 123 - QD2 LEU 93 lone 2 76 - 3 - H ARG 123 - QD2 LEU 393 lone 2 76 - 3 - Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 6 out of 12 assignments used, quality = 0.81: H ARG 70 + QD2 LEU 393 OK 40 100 - 40 - 3.0/3276=14, 3299/2.1=9...(11) H ARG 70 + QD2 LEU 93 OK 40 100 - 40 - 3.0/3276=14, 3299/2.1=9...(11) H ALA 115 + QD2 LEU 93 OK 15 97 - 16 - 3299/2.1=3, 3.6/3288=2...(5) H ALA 115 + QD2 LEU 393 OK 15 97 - 16 - 3299/2.1=3, 3.6/3288=2...(5) H VAL 104 + QD2 LEU 93 OK 15 99 - 15 - 4.7/3295=7, 3299/2.1=3...(4) H VAL 104 + QD2 LEU 393 OK 15 99 - 15 - 4.7/3295=7, 3299/2.1=3...(4) H GLY 121 - QD2 LEU 93 lone 7 99 - 7 - 3299/2.1=1 H GLY 121 - QD2 LEU 393 lone 6 99 - 6 - 3299/2.1=1 H GLY 128 - QD2 LEU 93 lone 3 87 - 3 - H GLY 128 - QD2 LEU 393 lone 3 87 - 3 - H GLU 41 - QD2 LEU 93 lone 2 100 - 2 - H GLU 41 - QD2 LEU 393 lone 2 100 - 2 - Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 2 out of 10 assignments used, quality = 0.97: H LEU 93 + QD2 LEU 93 OK 86 100 - 86 - 4.8=61, 3285/2.1=13...(17) H LEU 93 + QD2 LEU 393 OK 75 100 - 75 - 3285/2.1=12, 3.0/391=11...(23) H LEU 62 - QD2 LEU 93 OK 26 93 - 28 - 3300/2.1=3, 177/4.6=3...(11) H LEU 62 - QD2 LEU 393 OK 24 93 - 26 - 3300/2.1=3, 2718/2.1=3...(9) H LEU 45 - QD2 LEU 93 OK 20 76 - 27 - 4.0/3266=4, 684/3.1=3...(12) H LEU 45 - QD2 LEU 393 OK 20 76 - 26 - 4.0/3266=4, 684/3.1=3...(12) H GLN 64 - QD2 LEU 93 OK 10 100 - 10 - 3300/2.1=1, 3285/2.1=1...(5) H GLN 64 - QD2 LEU 393 lone 9 100 - 9 - 3300/2.1=1, 3285/2.1=1...(4) HE1 HIS 51 - QD2 LEU 93 lone 3 73 - 4 - HE1 HIS 51 - QD2 LEU 393 lone 2 73 - 3 - Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 4.81 A): 4 out of 10 assignments used, quality = 0.73: H GLN 105 + QD2 LEU 93 OK 40 98 - 41 - 3301/2.1=9, 3.0/3278=6...(10) H GLN 105 + QD2 LEU 393 OK 39 98 - 40 - 3301/2.1=9, 3.0/3278=6...(10) H GLU 60 + QD2 LEU 93 OK 15 97 - 16 - 3301/2.1=3, 4.6/3292=2...(6) H GLU 60 + QD2 LEU 393 OK 13 97 - 14 - 3301/2.1=3, 4.6/3292=2...(5) H CYS 69 - QD2 LEU 393 poor 9 83 - 11 - 4.6/3293=6, ~2555=2 H CYS 69 - QD2 LEU 93 poor 9 83 - 11 - 4.6/3293=6, ~2555=2 H GLY 39 - QD2 LEU 93 lone 3 97 - 3 - H GLY 39 - QD2 LEU 393 lone 2 97 - 3 - H SER 79 - QD2 LEU 93 lone 2 68 - 3 - H SER 79 - QD2 LEU 393 lone 2 68 - 2 - Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 4 out of 6 assignments used, quality = 0.93: QD PHE 92 + QD1 LEU 93 OK 56 96 - 59 - ~3290=13, 3289/2.1=12...(13) QD PHE 92 + QD1 LEU 393 OK 56 96 - 59 - ~3290=13, 3289/2.1=12...(13) H LEU 96 + QD1 LEU 93 OK 43 100 - 44 - 3289/2.1=9, 1864/4.0=7...(11) H LEU 96 + QD1 LEU 393 OK 40 100 - 40 - 3289/2.1=9, 3284/2.1=8...(10) HE22 GLN 59 - QD1 LEU 93 OK 14 90 - 15 - 3289/2.1=3, ~3291=2...(6) HE22 GLN 59 - QD1 LEU 393 OK 12 90 - 14 - 3289/2.1=2, 3284/2.1=2...(5) Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 4 out of 4 assignments used, quality = 0.84: HE21 GLN 105 + QD1 LEU 93 OK 56 99 - 57 - 1342/2.1=18, ~1231=13...(8) HE21 GLN 105 + QD1 LEU 393 OK 56 99 - 56 - 1342/2.1=18, ~1231=13...(8) QD PHE 47 + QD1 LEU 393 OK 11 99 - 11 - 3.8/293=1, ~313=1, 2.2/317=1 QD PHE 47 + QD1 LEU 93 OK 10 99 - 11 - 3.8/293=1, ~313=1, 2.2/317=1 Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.62 A): 2 out of 10 assignments used, quality = 1.00: H GLY 94 + QD1 LEU 93 OK 99 99 - 100 - 4.6=100 H GLY 94 + QD1 LEU 393 OK 69 99 - 70 - 1180/2.1=12, 1178/3.1=11...(16) H ALA 61 - QD1 LEU 93 OK 19 99 - 19 - 3292/2.1=3, 4.6/3301=3...(8) H ALA 61 - QD1 LEU 393 OK 19 99 - 19 - 3292/2.1=3, 173/4.8=2...(7) H VAL 77 - QD1 LEU 393 lone 8 100 - 8 - 3292/2.1=1, 1017/2.1=1...(4) H VAL 77 - QD1 LEU 93 lone 8 100 - 8 - 3292/2.1=1, 1017/2.1=1...(4) H ALA 117 - QD1 LEU 93 lone 6 81 - 8 - 1293/3.1=1 H ALA 117 - QD1 LEU 393 lone 6 81 - 8 - 1293/3.1=1 H ARG 123 - QD1 LEU 393 lone 2 76 - 2 - H ARG 123 - QD1 LEU 93 lone 2 76 - 2 - Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 6 out of 12 assignments used, quality = 0.87: H ARG 70 + QD1 LEU 393 OK 49 96 - 52 - 3.0/3275=15, ~3276=10...(14) H ARG 70 + QD1 LEU 93 OK 48 96 - 51 - 3.0/3275=15, ~3276=10...(14) H ALA 115 + QD1 LEU 393 OK 18 100 - 18 - 3293/2.1=4, 3.6/3287=3...(6) H ALA 115 + QD1 LEU 93 OK 18 100 - 18 - 3293/2.1=4, 3.6/3287=3...(6) H VAL 104 + QD1 LEU 93 OK 14 90 - 16 - 4.7/3301=8, 3293/2.1=4 H VAL 104 + QD1 LEU 393 OK 14 90 - 16 - 4.7/3301=8, 3293/2.1=4 H GLY 121 - QD1 LEU 93 lone 6 90 - 7 - 3293/2.1=2 H GLY 121 - QD1 LEU 393 lone 6 90 - 6 - 3293/2.1=2 H GLY 128 - QD1 LEU 93 lone 4 97 - 4 - H GLY 128 - QD1 LEU 393 lone 4 97 - 4 - H GLU 41 - QD1 LEU 93 lone 2 95 - 2 - H GLU 41 - QD1 LEU 393 lone 2 95 - 2 - 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 89 100 - 89 - 4.8=67, 3285/2.1=13...(15) H LEU 93 + QD1 LEU 393 OK 77 100 - 77 - 3285/2.1=12, 3294/2.1=10...(23) H LEU 62 - QD1 LEU 93 OK 27 93 - 29 - 3294/2.1=4, 177/4.6=3...(11) H LEU 62 - QD1 LEU 393 OK 26 93 - 27 - 3294/2.1=3, 2718/2.1=3...(10) H LEU 45 - QD1 LEU 93 OK 22 76 - 29 - 4.0/3270=4, 684/3.1=3...(13) H LEU 45 - QD1 LEU 393 OK 22 76 - 28 - 4.0/3270=4, 684/3.1=3...(13) H GLN 64 - QD1 LEU 93 OK 11 100 - 11 - 2.9/3287=2, 3294/2.1=1...(6) H GLN 64 - QD1 LEU 393 OK 11 100 - 11 - 2.9/3287=2, 3285/2.1=1...(6) HE1 HIS 51 - QD1 LEU 93 lone 3 73 - 4 - HE1 HIS 51 - QD1 LEU 393 lone 3 73 - 3 - Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 2 out of 8 assignments used, quality = 0.46: H GLN 105 + QD1 LEU 93 OK 27 71 - 38 - 3295/2.1=10, 6.6/3297=7...(8) H GLN 105 + QD1 LEU 393 OK 27 71 - 38 - 3295/2.1=10, 6.6/3297=7...(8) H GLU 60 - QD1 LEU 93 poor 10 68 - 14 - 3295/2.1=4, 4.6/3298=2...(6) H GLU 60 - QD1 LEU 393 poor 9 68 - 12 - 3295/2.1=3, 4.6/3298=2...(4) H SER 79 - QD1 LEU 93 lone 3 97 - 3 - H SER 79 - QD1 LEU 393 lone 3 97 - 3 - H GLY 39 - QD1 LEU 93 lone 2 68 - 2 - H GLY 39 - QD1 LEU 393 lone 2 68 - 2 - Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 3 out of 6 assignments used, quality = 0.74: HE22 GLN 101 + HA2 GLY 94 OK 47 99 - 48 - 1.7/3303=8, 433/2.9=8...(10) HE22 GLN 101 + HA2 GLY 394 OK 45 99 - 45 - 1.7/3303=8, 456=8...(9) HE22 GLN 105 + HA2 GLY 94 OK 11 71 - 16 - 433/2.9=5, 521/4.9=3...(5) HE22 GLN 105 - HA2 GLY 394 lone 7 71 - 10 - 433/3.0=3, 521=2, 447/3.6=2 HE22 GLN 71 - HA2 GLY 394 lone 2 100 - 2 - HE22 GLN 71 - HA2 GLY 94 lone 2 100 - 2 - Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 2 out of 14 assignments used, quality = 0.96: H ALA 95 + HA2 GLY 94 OK 93 93 - 100 - 3.6=100 HE21 GLN 101 + HA2 GLY 94 OK 43 99 - 43 - 1.7/3302=11, ~3306=8...(9) H ALA 95 - HA2 GLY 394 OK 41 93 - 44 - 423/3.0=11, 450=6...(13) HE21 GLN 101 - HA2 GLY 394 OK 41 99 - 41 - 1.7/3302=11, ~3306=8...(8) HE21 GLN 59 - HA2 GLY 94 lone 9 97 - 9 - 843/1.8=2, 431/2.9=2, ~432=1 HE21 GLN 59 - HA2 GLY 394 lone 8 97 - 8 - 843/1.8=2, 431/3.0=2 H GLY 57 - HA2 GLY 94 lone 2 96 - 3 - H PHE 47 - HA2 GLY 94 lone 2 78 - 3 - H PHE 47 - HA2 GLY 394 lone 2 78 - 2 - H GLY 57 - HA2 GLY 394 lone 2 96 - 2 - H LEU 122 - HA2 GLY 94 lone 2 89 - 2 - H LEU 122 - HA2 GLY 394 lone 1 89 - 1 - HE21 GLN 64 - HA2 GLY 94 lone 1 73 - 1 - HE21 GLN 64 - HA2 GLY 394 lone 1 73 - 1 - Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 10 assignments used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 - 100 - 2.9=100 H GLY 94 - HA2 GLY 394 OK 41 99 - 41 - 423/3.6=9, 436=4...(14) H ALA 61 - HA2 GLY 94 lone 6 99 - 6 - 4.6/3305=1 H ALA 61 - HA2 GLY 394 lone 5 99 - 5 - H ALA 117 - HA2 GLY 94 lone 2 81 - 2 - H VAL 77 - HA2 GLY 94 lone 2 100 - 2 - H ALA 117 - HA2 GLY 394 lone 2 81 - 2 - H VAL 77 - HA2 GLY 394 lone 2 100 - 1 - H ARG 123 - HA2 GLY 94 lone 1 76 - 1 - H ARG 123 - HA2 GLY 394 lone 0 76 - 1 - Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 4.95 A): 4 out of 8 assignments used, quality = 0.88: H LEU 93 + HA2 GLY 394 OK 60 99 - 61 - 438/3.0=15, 4.6/3304=9...(16) H LEU 93 + HA2 GLY 94 OK 57 99 - 58 - 438/2.9=17, 439/3.6=7...(14) H LEU 62 + HA2 GLY 94 OK 16 78 - 20 - 177/2.9=4, 1867/4.9=2...(6) H LEU 62 + HA2 GLY 394 OK 14 78 - 18 - 177/3.0=4, 878/1.8=2...(4) HE1 HIS 51 - HA2 GLY 94 lone 9 90 - 9 - 255/1.8=4, 1726/4.9=3 HE1 HIS 51 - HA2 GLY 394 lone 8 90 - 9 - 255/1.8=4, 1726/5.0=3 H GLN 64 - HA2 GLY 94 lone 6 95 - 7 - 422/2.9=2, 1726/4.9=1 H GLN 64 - HA2 GLY 394 lone 5 95 - 6 - 422/3.0=2, 1726/5.0=1 Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 3 out of 6 assignments used, quality = 0.75: HE22 GLN 101 + HA3 GLY 94 OK 48 99 - 48 - 433/2.9=8, 1.7/3307=8...(10) HE22 GLN 101 + HA3 GLY 394 OK 46 99 - 46 - 433/3.0=8, 456/1.8=8...(9) HE22 GLN 105 + HA3 GLY 94 OK 11 71 - 15 - 433/2.9=5, 521/4.9=3...(5) HE22 GLN 105 - HA3 GLY 394 lone 7 71 - 10 - 433/3.0=3, 521/1.8=3, 447/3.6=2 HE22 GLN 71 - HA3 GLY 394 lone 2 100 - 2 - HE22 GLN 71 - HA3 GLY 94 lone 2 100 - 2 - Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 14 assignments used, quality = 0.96: H ALA 95 + HA3 GLY 94 OK 93 93 - 100 - 3.6=100 HE21 GLN 101 + HA3 GLY 94 OK 43 99 - 44 - 1.7/3306=11, ~3302=9...(9) HE21 GLN 101 - HA3 GLY 394 OK 41 99 - 41 - 1.7/3306=11, ~3302=8...(8) H ALA 95 - HA3 GLY 394 OK 39 93 - 43 - 423/3.0=12, 450/1.8=5...(12) HE21 GLN 59 - HA3 GLY 94 lone 9 97 - 10 - 843=2, 431/2.9=2, ~432=1 HE21 GLN 59 - HA3 GLY 394 lone 8 97 - 8 - 843=2, 431/3.0=2, ~432=1 H PHE 47 - HA3 GLY 94 lone 2 78 - 3 - H GLY 57 - HA3 GLY 94 lone 2 96 - 2 - H PHE 47 - HA3 GLY 394 lone 2 78 - 2 - H GLY 57 - HA3 GLY 394 lone 2 96 - 2 - H LEU 122 - HA3 GLY 94 lone 1 89 - 2 - H LEU 122 - HA3 GLY 394 lone 1 89 - 1 - HE21 GLN 64 - HA3 GLY 94 lone 1 73 - 2 - HE21 GLN 64 - HA3 GLY 394 lone 1 73 - 1 - Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 2 out of 10 assignments used, quality = 0.95: H GLY 94 + HA3 GLY 94 OK 93 93 - 100 - 2.9=100 H GLY 94 + HA3 GLY 394 OK 33 93 - 35 - 423/3.6=10, 4.6/3309=4...(11) H ALA 61 - HA3 GLY 94 lone 6 100 - 5 - 4.6/3309=1, 423/3.6=1 H ALA 61 - HA3 GLY 394 lone 5 100 - 5 - 4.6/3309=1 H VAL 77 - HA3 GLY 94 lone 1 99 - 1 - H ALA 117 - HA3 GLY 94 lone 1 60 - 2 - H VAL 77 - HA3 GLY 394 lone 1 99 - 1 - H ALA 117 - HA3 GLY 394 lone 1 60 - 2 - H ARG 123 - HA3 GLY 94 lone 1 92 - 1 - H ARG 123 - HA3 GLY 394 lone 1 92 - 1 - Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 4.90 A): 4 out of 8 assignments used, quality = 0.79: H LEU 93 + HA3 GLY 394 OK 47 99 - 48 - 438/3.0=14, 443/1.8=7...(9) H LEU 93 + HA3 GLY 94 OK 44 99 - 45 - 438/2.9=17, 3.0/944=8...(7) H LEU 62 + HA3 GLY 94 OK 16 78 - 20 - 177/2.9=4, 1867/4.9=2...(6) H LEU 62 + HA3 GLY 394 OK 15 78 - 19 - 177/3.0=4, 878=1...(5) HE1 HIS 51 - HA3 GLY 94 lone 8 90 - 9 - 255=4, 1726/4.9=3 HE1 HIS 51 - HA3 GLY 394 lone 8 90 - 8 - 255=4, 1726/5.0=3 H GLN 64 - HA3 GLY 94 lone 7 95 - 8 - 422/2.9=2, 1726/4.9=1 H GLN 64 - HA3 GLY 394 lone 7 95 - 7 - 422/3.0=1, 1726/5.0=1 Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 6 out of 14 assignments used, quality = 0.83: HG LEU 96 + QB ALA 395 OK 45 99 - 45 - 2.1/3311=14, 1185/3.5=10...(11) HG LEU 96 + QB ALA 95 OK 38 99 - 39 - 2.1/3311=13, 1185/3.6=8...(9) HG2 GLN 91 + QB ALA 395 OK 18 63 - 29 - 3.5/1719=11, 3.5/1064=6...(5) HG2 GLN 91 + QB ALA 95 OK 18 63 - 28 - 3.5/1719=11, 3.5/1064=6...(5) QB ALA 61 + QB ALA 95 OK 16 65 - 25 - 1665/8175=4, 1667/8164=4...(9) QB ALA 61 + QB ALA 395 OK 11 65 - 17 - 8146/160=2, 1667/1723=2...(6) QB ARG 66 - QB ALA 395 lone 8 100 - 8 - 1185/3.5=1 QB ARG 66 - QB ALA 95 lone 7 100 - 7 - 1185/3.6=1 HB2 LYS 80 - QB ALA 395 lone 6 99 - 6 - 288=1 HB2 LYS 80 - QB ALA 95 lone 6 99 - 6 - 288=1 HB2 LEU 122 - QB ALA 395 lone 2 87 - 2 - HB2 LEU 122 - QB ALA 95 lone 2 87 - 2 - HB3 PRO 109 - QB ALA 395 lone 1 83 - 2 - HB3 PRO 109 - QB ALA 95 lone 1 83 - 2 - Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.86: QD2 LEU 96 + QB ALA 395 OK 65 100 - 65 - 1189/3.5=15, 1112/2.9=14...(22) QD2 LEU 96 + QB ALA 95 OK 61 100 - 62 - 1189/3.6=15, 1112/2.9=13...(20) 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 - 3.7=100 QD2 LEU 96 + HA LEU 396 OK 89 99 - 90 - 931=15, 1189/3.0=13...(35) 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...(36) ?HB3 LEU 73 - HG LEU 396 OK 17 77 - 22 - 1742/2.1=5, 911/2.9=4...(5) ?HB3 LEU 73 - HG LEU 96 OK 16 77 - 21 - 1742/2.1=5, 911/3.0=4...(5) 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 90 99 - 91 - 1742=19, 932/2.1=11...(55) Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 6 out of 20 assignments used, quality = 1.00: HB2 GLN 101 + HB3 LEU 396 OK 86 98 - 87 - 3.0/3335=12, ~3509=11...(33) HB2 GLN 101 + HB3 LEU 96 OK 85 98 - 87 - 3.0/3335=12, ~3509=11...(31) HG3 GLN 101 + HB3 LEU 396 OK 83 100 - 83 - 4092/3.1=12, 3.9/3335=11...(29) HG3 GLN 101 + HB3 LEU 96 OK 82 100 - 82 - 4092/3.1=12, 3.9/3335=11...(29) HB3 PRO 97 + HB3 LEU 396 OK 76 95 - 80 - ~3411=10, ~3414=9...(30) HB3 PRO 97 + HB3 LEU 96 OK 57 95 - 60 - ~3413=9, ~3414=9...(21) HB3 PRO 58 - HB3 LEU 396 OK 20 65 - 30 - 3.0/8242=5, 1.8/3333=3...(15) HB3 PRO 58 - HB3 LEU 96 OK 20 65 - 30 - 3.0/8242=5, 1.8/3333=3...(15) HG LEU 68 - HB3 LEU 396 OK 15 99 - 16 - 1527/1.8=2, 1184/4.1=2...(6) HG LEU 68 - HB3 LEU 96 OK 15 99 - 15 - 1184/3.8=2, 1527/1.8=2...(5) HB2 GLU 125 - HB3 LEU 396 OK 15 97 - 15 - 4060/3.1=3, ~4064=2...(5) HB2 GLU 125 - HB3 LEU 96 OK 14 97 - 14 - 4060/3.1=3, ~4064=2...(5) QB GLU 99 - HB3 LEU 396 lone 6 100 - 6 - QB GLU 99 - HB3 LEU 96 lone 6 100 - 6 - QG PRO 126 - HB3 LEU 396 lone 4 83 - 5 - QG PRO 126 - HB3 LEU 96 lone 4 83 - 5 - QG PRO 38 - HB3 LEU 396 lone 3 100 - 3 - QG PRO 38 - HB3 LEU 96 lone 3 100 - 3 - HB2 GLU 41 - HB3 LEU 396 lone 2 100 - 2 - HB2 GLU 41 - HB3 LEU 96 lone 2 100 - 2 - 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 83 100 - 83 - 3.1=77, 1743/2.1=6...(7) HB3 LEU 96 + QD1 LEU 396 OK 75 100 - 76 - 3.1/3314=9, 1.8/911=7...(39) QG2 ILE 100 + QD1 LEU 96 OK 52 90 - 58 - 1609=17, 3465/2.1=12...(19) QG2 ILE 100 + QD1 LEU 396 OK 52 90 - 58 - 1609=17, 3465/2.1=11...(18) QD1 LEU 93 - QD1 LEU 396 OK 29 85 - 35 - 2.1/3318=10, 4.0/3261=5...(10) QD1 LEU 93 - QD1 LEU 96 OK 29 85 - 35 - 2.1/3318=10, 4.0/3261=5...(10) QG1 VAL 88 - QD1 LEU 396 OK 26 98 - 26 - 8193=9, 2.1/3319=3...(5) QG1 VAL 88 - QD1 LEU 96 OK 26 98 - 26 - 8193=9, 2.1/3319=3...(5) QG1 VAL 77 - QD1 LEU 96 lone 7 95 - 7 - 8193=3 QG1 VAL 77 - QD1 LEU 396 lone 7 95 - 7 - 8193=3 QD2 LEU 118 - QD1 LEU 96 lone 6 100 - 6 - QD2 LEU 118 - QD1 LEU 396 lone 6 100 - 6 - QD1 LEU 118 - QD1 LEU 96 lone 5 90 - 6 - QD1 LEU 118 - QD1 LEU 396 lone 5 90 - 6 - ?HB3 LEU 73 - QD1 LEU 96 lone 2 100 - 2 - ?HB3 LEU 73 - QD1 LEU 396 lone 2 100 - 2 - QD2 LEU 86 - QD1 LEU 96 lone 1 68 - 1 - QD2 LEU 86 - QD1 LEU 396 lone 1 68 - 1 - Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 2 out of 10 assignments used, quality = 0.62: QD2 LEU 93 + QD1 LEU 96 OK 38 100 - 38 - 4.0/3261=6, 2.1/3265=5...(13) QD2 LEU 93 + QD1 LEU 396 OK 38 100 - 38 - 4.0/3261=6, 2.1/3265=5...(13) HG LEU 73 - QD1 LEU 396 lone 9 100 - 9 - ~1742=1 HG LEU 73 - QD1 LEU 96 lone 9 100 - 9 - ~1742=1 ?HB3 LEU 73 - QD1 LEU 96 lone 4 98 - 4 - ?HB3 LEU 73 - QD1 LEU 396 lone 4 98 - 4 - 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 96 lone 1 76 - 2 - QD1 LEU 89 - QD1 LEU 396 lone 1 76 - 2 - Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 4 out of 6 assignments used, quality = 0.94: QG1 VAL 119 + QD1 LEU 396 OK 69 100 - 69 - 3951=22, 3949/2.1=17...(18) QG1 VAL 119 + QD1 LEU 96 OK 69 100 - 69 - 3951=22, 3949/2.1=17...(18) QG2 VAL 88 + QD1 LEU 396 OK 24 78 - 31 - 2.1/8193=9, 1744/2.1=5...(10) QG2 VAL 88 + QD1 LEU 96 OK 24 78 - 31 - 2.1/8193=9, 1744/2.1=5...(10) ?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): 6 out of 10 assignments used, quality = 0.93: HB3 LEU 93 + QD1 LEU 396 OK 41 65 - 63 - 2.9/3261=15, 3.1/3318=13...(14) HB3 LEU 93 + QD1 LEU 96 OK 41 65 - 63 - 2.9/3261=15, 3.1/3318=13...(14) QB ALA 115 + QD1 LEU 96 OK 40 98 - 40 - 1679=13, 4.6/8140=8...(10) QB ALA 115 + QD1 LEU 396 OK 39 98 - 40 - 1679=13, 4.6/8140=8...(10) HG LEU 62 + QD1 LEU 96 OK 27 100 - 27 - ~8302=2, 5.2/3357=2...(14) HG LEU 62 + QD1 LEU 396 OK 26 100 - 26 - 5.2/3357=2, ~8302=2...(12) HB3 LEU 45 - QD1 LEU 396 lone 9 99 - 9 - HB3 LEU 45 - QD1 LEU 96 lone 9 99 - 9 - ?HB3 LEU 73 - QD1 LEU 96 lone 1 77 - 1 - ?HB3 LEU 73 - QD1 LEU 396 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 - 3.1=100 HB2 LEU 96 + QD1 LEU 396 OK 91 100 - 92 - 911=15, 3.1/3314=14...(44) HG12 ILE 100 - QD1 LEU 96 OK 40 63 - 64 - 3.2/1609=13, ~3472=10...(17) HG12 ILE 100 - QD1 LEU 396 OK 40 63 - 63 - 3.2/1609=13, ~3472=9...(18) HB3 LEU 122 - QD1 LEU 396 poor 10 83 - 12 - 1879/3947=1, 1879/3947=1 HB3 LEU 122 - QD1 LEU 96 poor 10 83 - 11 - 1879/3947=1, 1879/3947=1 HG3 ARG 70 - QD1 LEU 396 lone 6 81 - 8 - HG3 ARG 70 - QD1 LEU 96 lone 6 81 - 7 - QB ALA 117 - QD1 LEU 396 lone 6 65 - 9 - 4.6/8140=5 QB ALA 117 - QD1 LEU 96 lone 5 65 - 8 - 4.6/8140=5 QB ALA 63 - QD1 LEU 396 lone 5 100 - 5 - QB ALA 63 - QD1 LEU 96 lone 5 100 - 5 - HB3 ARG 78 - QD1 LEU 396 lone 3 81 - 4 - HB3 ARG 78 - QD1 LEU 96 lone 3 81 - 4 - QG ARG 108 - QD1 LEU 396 lone 1 81 - 2 - QG ARG 108 - QD1 LEU 96 lone 1 81 - 2 - ?HB3 LEU 73 - QD1 LEU 96 lone 0 56 - 1 - ?HB3 LEU 73 - QD1 LEU 396 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...(30) QB ALA 61 - QD1 LEU 96 OK 24 92 - 26 - 8145/148=4, 8146/165=3...(9) QB ALA 61 - QD1 LEU 396 OK 24 92 - 26 - 8145/148=4, 8146/165=3...(8) QB ARG 66 - QD1 LEU 396 OK 14 89 - 15 - 2.5/8155=3, 1746/2.1=1 QB ARG 66 - QD1 LEU 96 OK 14 89 - 15 - 2.5/8155=3, 1746/2.1=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 396 lone 5 57 - 9 - HB2 LEU 122 - QD1 LEU 96 lone 5 57 - 9 - HB2 LYS 80 - QD1 LEU 396 lone 4 100 - 4 - HB2 LYS 80 - QD1 LEU 96 lone 4 100 - 4 - HB2 ARG 124 - QD1 LEU 396 lone 2 85 - 3 - HB2 ARG 124 - QD1 LEU 96 lone 2 85 - 3 - Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 5 out of 20 assignments used, quality = 1.00: HB2 GLN 101 + QD1 LEU 396 OK 77 98 - 79 - 3.0/3331=14, 3506=9...(32) HB2 GLN 101 + QD1 LEU 96 OK 77 98 - 79 - 3.0/3331=14, 3506=8...(32) HG3 GLN 101 + QD1 LEU 396 OK 76 100 - 76 - 3.9/3331=11, 4092=10...(27) HG3 GLN 101 + QD1 LEU 96 OK 76 100 - 76 - 3.9/3331=11, 4092=10...(27) HB3 PRO 97 + QD1 LEU 396 OK 59 95 - 62 - ~3411=8, 3.0/3376=7...(26) HB3 PRO 97 - QD1 LEU 96 OK 45 95 - 47 - ~3413=7, ~3414=7...(16) HB3 PRO 58 - QD1 LEU 396 OK 18 65 - 27 - 1.8/3324=3, ~8242=2...(11) HB3 PRO 58 - QD1 LEU 96 OK 18 65 - 27 - 1.8/3324=3, ~8242=2...(11) HB2 GLU 125 - QD1 LEU 396 OK 12 97 - 13 - 1.8/4065=2, 4062=2...(4) HB2 GLU 125 - QD1 LEU 96 OK 12 97 - 12 - 1.8/4065=2, 4062=2...(4) QB GLU 99 - QD1 LEU 396 lone 10 100 - 10 - 4.0/234=3 QB GLU 99 - QD1 LEU 96 lone 10 100 - 10 - 4.0/234=3 HG LEU 68 - QD1 LEU 96 lone 8 99 - 8 - HG LEU 68 - QD1 LEU 396 lone 8 99 - 8 - QG PRO 126 - QD1 LEU 396 lone 3 83 - 4 - QG PRO 126 - QD1 LEU 96 lone 3 83 - 4 - HB2 GLU 41 - QD1 LEU 396 lone 3 100 - 3 - HB2 GLU 41 - QD1 LEU 96 lone 3 100 - 3 - QG PRO 38 - QD1 LEU 96 lone 2 100 - 2 - QG PRO 38 - QD1 LEU 396 lone 2 100 - 2 - Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 2 out of 16 assignments used, quality = 0.97: HG2 GLN 101 + QD1 LEU 396 OK 83 99 - 84 - 3503=15, 3.9/3331=14...(32) HG2 GLN 101 + QD1 LEU 96 OK 83 99 - 83 - 3503=15, 3.9/3331=14...(32) HB2 PRO 58 - QD1 LEU 96 OK 27 71 - 38 - ~8178=2, ~8242=2...(22) HB2 PRO 58 - QD1 LEU 396 OK 27 71 - 38 - ~8242=2, ~8178=2...(22) HG2 GLU 85 - QD1 LEU 396 poor 9 78 - 11 - 3031/3.1=2, ~3030=2...(4) HG2 GLU 85 - QD1 LEU 96 poor 9 78 - 11 - 3031/3.1=2, ~3030=2...(5) HG2 GLU 114 - QD1 LEU 396 poor 8 78 - 11 - 3879/3.1=2, 4.0/927=1, ~3876=1 HG2 GLU 114 - QD1 LEU 96 poor 8 78 - 11 - 3879/3.1=2, 4.0/927=1 HG2 GLU 67 - QD1 LEU 96 lone 8 99 - 8 - 8138/8140=1 HG2 GLU 67 - QD1 LEU 396 lone 8 99 - 8 - 8138/8140=1 HG3 GLU 60 - QD1 LEU 396 lone 7 93 - 8 - 5.1/3359=1 HG3 GLU 60 - QD1 LEU 96 lone 7 93 - 8 - 5.1/3359=1 QG GLU 99 - QD1 LEU 96 lone 5 57 - 10 - 4.7/234=4 QG GLU 99 - QD1 LEU 396 lone 5 57 - 10 - 4.7/234=4 HG2 GLU 76 - QD1 LEU 96 lone 3 85 - 3 - HG2 GLU 76 - QD1 LEU 396 lone 3 85 - 3 - 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 100 100 - 100 - 4.7=100 HD3 PRO 97 + QD1 LEU 396 OK 94 100 - 94 - 3414/2.1=22, 3376=18...(42) HA LEU 73 - QD1 LEU 396 OK 37 100 - 37 - 3327/2.1=4, 3338/3.1=3...(12) HA LEU 73 - QD1 LEU 96 OK 37 100 - 36 - 3327/2.1=4, 3338/3.1=3...(12) QD ARG 103 - QD1 LEU 396 OK 17 97 - 17 - 5.3/234=3, 3327/2.1=2...(6) QD ARG 103 - QD1 LEU 96 OK 17 97 - 17 - 5.3/234=2, 3327/2.1=2...(5) HD2 ARG 70 - QD1 LEU 396 OK 16 100 - 16 - 3327/2.1=2, 3338/3.1=2...(4) HD2 ARG 70 - QD1 LEU 96 OK 16 100 - 16 - 3327/2.1=2, 3338/3.1=2...(4) QD ARG 124 - QD1 LEU 396 lone 8 96 - 8 - QD ARG 124 - QD1 LEU 96 lone 8 96 - 8 - HB2 PHE 50 - QD1 LEU 396 lone 6 68 - 8 - 2.4/3354=1 HB2 PHE 50 - QD1 LEU 96 lone 6 68 - 8 - 2.4/3354=1 QD ARG 46 - QD1 LEU 396 lone 3 81 - 3 - QD ARG 46 - QD1 LEU 96 lone 3 81 - 3 - 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 - 3.1=100 HB2 LEU 96 + QD2 LEU 396 OK 95 100 - 95 - 910=18, 3.1/3314=16...(44) HG12 ILE 100 + QD2 LEU 96 OK 47 63 - 75 - 2.1/3472=21, 3.2/3465=16...(21) HG12 ILE 100 + QD2 LEU 396 OK 46 63 - 74 - 2.1/3472=19, 3.2/3465=16...(22) HB3 LEU 122 - QD2 LEU 396 OK 12 83 - 14 - 1879/3948=1, 1879/3948=1...(4) HB3 LEU 122 - QD2 LEU 96 OK 11 83 - 14 - 1879/3948=1, 1879/3948=1...(4) HG3 ARG 70 - QD2 LEU 396 lone 7 81 - 8 - 3.0/3327=1 HG3 ARG 70 - QD2 LEU 96 lone 7 81 - 8 - 3.0/3327=1 HB3 ARG 78 - QD2 LEU 396 lone 5 81 - 6 - 3.9/8179=2 HB3 ARG 78 - QD2 LEU 96 lone 5 81 - 6 - 3.9/8179=2 QB ALA 63 - QD2 LEU 396 lone 4 100 - 4 - QB ALA 63 - QD2 LEU 96 lone 4 100 - 4 - QB ALA 117 - QD2 LEU 396 lone 2 65 - 4 - QB ALA 117 - QD2 LEU 96 lone 2 65 - 3 - QG ARG 108 - QD2 LEU 396 lone 2 81 - 2 - QG ARG 108 - QD2 LEU 96 lone 2 81 - 2 - ?HB3 LEU 73 - QD2 LEU 96 lone 1 56 - 1 - ?HB3 LEU 73 - QD2 LEU 396 lone 1 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 96 OK 89 100 - 89 - 4.7=62, 1.8/3413=18...(36) HD3 PRO 97 + QD2 LEU 396 OK 88 100 - 89 - 3414=22, 1.8/3413=17...(39) HA LEU 73 - QD2 LEU 96 OK 28 100 - 28 - 2.9/1742=4, 3325/2.1=3...(10) HA LEU 73 - QD2 LEU 396 OK 28 100 - 28 - 2.9/1742=4, 3325/2.1=3...(10) QD ARG 103 - QD2 LEU 96 OK 13 97 - 14 - 5.3/284=2, 3325/2.1=1 QD ARG 103 - QD2 LEU 396 OK 13 97 - 14 - 5.3/284=2, 3325/2.1=1 HD2 ARG 70 - QD2 LEU 96 OK 12 100 - 11 - 3325/2.1=1, 2571/3.1=1 HD2 ARG 70 - QD2 LEU 396 OK 11 100 - 11 - 3325/2.1=1, 2571/3.1=1 QD ARG 124 - QD2 LEU 96 lone 6 96 - 6 - QD ARG 124 - QD2 LEU 396 lone 6 96 - 6 - HB2 PHE 50 - QD2 LEU 96 lone 6 68 - 8 - 2.4/3349=1 HB2 PHE 50 - QD2 LEU 396 lone 5 68 - 8 - 2.4/3349=1 QD ARG 46 - QD2 LEU 96 lone 2 81 - 3 - QD ARG 46 - QD2 LEU 396 lone 2 81 - 2 - 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 - 97 - 910/2.1=18, 3.1/932=17...(39) HG12 ILE 100 + HG LEU 96 OK 61 83 - 73 - ~3472=16, 3469/2.1=12...(20) HG12 ILE 100 + HG LEU 396 OK 61 83 - 73 - ~3472=14, 3469/2.1=12...(20) HB3 LEU 122 - HG LEU 396 OK 14 96 - 15 - 1879/3944=2, 1879/3944=2...(5) HB3 LEU 122 - HG LEU 96 OK 14 96 - 14 - 1879/3944=2, 1879/3944=2...(5) HG3 ARG 70 - HG LEU 396 lone 6 60 - 10 - 902/2.9=1 HG3 ARG 70 - HG LEU 96 lone 6 60 - 10 - 902/3.0=1 QB ALA 63 - HG LEU 396 lone 4 99 - 4 - QB ALA 63 - HG LEU 96 lone 4 99 - 4 - HB3 ARG 78 - HG LEU 396 lone 4 60 - 6 - HB3 ARG 78 - HG LEU 96 lone 4 60 - 6 - QG ARG 108 - HG LEU 396 lone 1 60 - 2 - QG ARG 108 - HG LEU 96 lone 1 60 - 2 - QG ARG 74 - HG LEU 396 lone 1 60 - 1 - QG ARG 74 - HG LEU 96 lone 1 60 - 1 - ?HB3 LEU 73 - HG LEU 396 lone 1 54 - 1 - ?HB3 LEU 73 - HG LEU 96 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 - 97 - 908/2.1=18, 3.1/932=17...(40) QG2 ILE 100 + HG LEU 96 OK 53 73 - 73 - 3465/2.1=17, 1609/2.1=15...(19) QG2 ILE 100 + HG LEU 396 OK 53 73 - 73 - 3465/2.1=17, 1609/2.1=15...(19) QD1 LEU 93 - HG LEU 396 OK 42 97 - 43 - ~3318=11, ~3265=8...(11) QD1 LEU 93 - HG LEU 96 OK 41 97 - 43 - ~3318=11, ~3265=7...(11) QG1 VAL 88 - HG LEU 396 OK 35 89 - 39 - 8193/2.1=13, ~1744=4...(14) QG1 VAL 88 - HG LEU 96 OK 35 89 - 39 - 8193/2.1=13, ~1744=4...(14) QG1 VAL 77 - HG LEU 396 poor 9 81 - 11 - 8193/2.1=4, 8199=1 QG1 VAL 77 - HG LEU 96 poor 9 81 - 11 - 8193/2.1=4, 8199=1 QD2 LEU 118 - HG LEU 96 lone 7 98 - 7 - QD1 LEU 118 - HG LEU 96 lone 7 99 - 7 - QD2 LEU 118 - HG LEU 396 lone 7 98 - 7 - QD1 LEU 118 - HG LEU 396 lone 7 99 - 7 - ?HB3 LEU 73 - HG LEU 396 lone 3 100 - 3 - ?HB3 LEU 73 - HG LEU 96 lone 3 100 - 3 - Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 8 out of 16 assignments used, quality = 0.95: HA LEU 93 + HG LEU 396 OK 56 98 - 57 - 3261/2.1=18, 3260/2.1=15...(15) HA LEU 93 + HG LEU 96 OK 56 98 - 57 - 3261/2.1=18, 3260/2.1=15...(15) HA2 GLY 94 + HG LEU 396 OK 31 100 - 32 - ~1181=7, 3332/2.1=6...(10) HA2 GLY 94 + HG LEU 96 OK 30 100 - 30 - ~1181=7, 3332/2.1=6...(10) HA3 GLY 94 + HG LEU 396 OK 17 65 - 26 - ~1181=7, 4.9/3310=5...(8) HA3 GLY 94 + HG LEU 96 OK 17 65 - 26 - ~1181=7, 4.9/3310=5...(8) HA LEU 62 + HG LEU 96 OK 12 83 - 14 - ~3357=2, 4.0/8302=2...(7) HA LEU 62 + HG LEU 396 OK 11 83 - 14 - ~3357=2, 4.0/8302=2...(7) HA LEU 45 - HG LEU 396 lone 5 100 - 5 - 3332/2.1=1 HA LEU 45 - HG LEU 96 lone 5 100 - 5 - 3332/2.1=1 HA LYS 80 - HG LEU 396 lone 3 60 - 4 - HA LYS 80 - HG LEU 96 lone 3 60 - 4 - HD3 PRO 126 - HG LEU 396 lone 2 60 - 3 - HD3 PRO 126 - HG LEU 96 lone 2 60 - 3 - HA LEU 84 - HG LEU 396 lone 2 100 - 2 - HA LEU 84 - HG LEU 96 lone 2 100 - 2 - Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 2 out of 2 assignments used, quality = 0.96: HA GLN 101 + QD1 LEU 396 OK 80 100 - 80 - 3500=17, 3509/3.1=11...(38) HA GLN 101 + QD1 LEU 96 OK 80 100 - 80 - 3500=17, 3509/3.1=11...(39) Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 4 out of 12 assignments used, quality = 0.91: HA LEU 93 + QD1 LEU 96 OK 58 100 - 58 - 3261=16, 3260/2.1=9...(13) HA LEU 93 + QD1 LEU 396 OK 58 100 - 58 - 3261=16, 3260/2.1=9...(13) HA2 GLY 94 + QD1 LEU 396 OK 30 100 - 30 - 2.9/1181=6, 4.9/3261=6...(9) HA2 GLY 94 + QD1 LEU 96 OK 30 100 - 30 - 2.9/1181=6, 4.9/3261=6...(9) HA LEU 62 - QD1 LEU 96 lone 6 65 - 10 - 2.9/3357=2, 3.7/3320=2 HA LEU 62 - QD1 LEU 396 lone 6 65 - 10 - 2.9/3357=2, 3.7/3320=2 HA LEU 45 - QD1 LEU 396 lone 5 98 - 5 - HA LEU 45 - QD1 LEU 96 lone 5 98 - 5 - 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 96 lone 1 98 - 1 - HA LEU 84 - QD1 LEU 396 lone 1 98 - 1 - Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 2 out of 16 assignments used, quality = 0.98: HG2 GLN 101 + HB3 LEU 396 OK 86 99 - 87 - 3505/3.1=14, 3503/3.1=14...(27) HG2 GLN 101 + HB3 LEU 96 OK 85 99 - 86 - 3505/3.1=14, 3503/3.1=13...(26) HB2 PRO 58 - HB3 LEU 396 OK 28 71 - 39 - 3.0/8242=6, 3324/3.1=4...(19) HB2 PRO 58 - HB3 LEU 96 OK 27 71 - 39 - 3.0/8242=6, 3324/3.1=4...(19) HG2 GLU 85 - HB3 LEU 396 OK 19 78 - 24 - 1.8/3030=4, 3031=3...(10) HG2 GLU 85 - HB3 LEU 96 OK 18 78 - 24 - 1.8/3030=4, 3031=3...(10) HG2 GLU 114 - HB3 LEU 396 OK 14 78 - 18 - 2.5/3880=2, 3879=2...(7) HG2 GLU 114 - HB3 LEU 96 OK 14 78 - 18 - 3879=2, 2.5/3880=2...(7) HG2 GLU 67 - HB3 LEU 396 lone 6 99 - 6 - 3337/1.8=1, 3324/3.1=1 HG2 GLU 67 - HB3 LEU 96 lone 6 99 - 6 - 3337/1.8=1, 3324/3.1=1 HG3 GLU 60 - HB3 LEU 396 lone 5 93 - 5 - 3337/1.8=1, 3324/3.1=1 HG3 GLU 60 - HB3 LEU 96 lone 5 93 - 5 - 3337/1.8=1 QG GLU 99 - HB3 LEU 396 lone 4 57 - 7 - QG GLU 99 - HB3 LEU 96 lone 4 57 - 6 - HG2 GLU 76 - HB3 LEU 396 lone 3 85 - 3 - HG2 GLU 76 - HB3 LEU 96 lone 3 85 - 3 - 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 - 4.7=100 HD3 PRO 97 + HB3 LEU 396 OK 94 100 - 94 - 3414/3.1=21, 4.7/908=15...(32) HA LEU 73 - HB3 LEU 396 OK 38 100 - 38 - 3338/1.8=4, 2.9/905=4...(13) HA LEU 73 - HB3 LEU 96 OK 37 100 - 37 - 3338/1.8=4, 2.9/905=4...(13) HD2 ARG 70 - HB3 LEU 396 OK 18 100 - 18 - 3338/1.8=2, 3325/3.1=2...(6) HD2 ARG 70 - HB3 LEU 96 OK 17 100 - 17 - 3338/1.8=2, 3325/3.1=2...(6) QD ARG 103 - HB3 LEU 396 poor 10 97 - 10 - 3327/3.1=2, 3325/3.1=2 QD ARG 103 - HB3 LEU 96 poor 10 97 - 10 - 3327/3.1=2, 3325/3.1=2 QD ARG 124 - HB3 LEU 396 lone 9 96 - 9 - 3338/1.8=1 QD ARG 124 - HB3 LEU 96 lone 8 96 - 8 - 3338/1.8=1 HB2 PHE 50 - HB3 LEU 396 lone 4 68 - 6 - HB2 PHE 50 - HB3 LEU 96 lone 4 68 - 6 - QD ARG 46 - HB3 LEU 396 lone 2 81 - 3 - QD ARG 46 - HB3 LEU 96 lone 2 81 - 3 - 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, 3509/1.8=21...(33) HA GLN 101 + HB3 LEU 96 OK 88 98 - 90 - 3331/3.1=22, 3509/1.8=20...(32) HD3 PRO 109 - HB3 LEU 396 poor 9 60 - 14 - 3.0/909=2, 3339/1.8=2...(5) HD3 PRO 109 - HB3 LEU 96 poor 8 60 - 14 - 3.0/909=2, 3339/1.8=1...(5) Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 4 out of 24 assignments used, quality = 0.97: HD2 PRO 97 + HB3 LEU 96 OK 68 68 - 100 - 4.7=100 HD2 PRO 97 + HB3 LEU 396 OK 63 68 - 92 - 4.7/908=14, ~3414=14...(34) HA VAL 104 + HB3 LEU 396 OK 53 100 - 53 - ~3592=12, 3590/3.1=12...(11) HA VAL 104 + HB3 LEU 96 OK 52 100 - 52 - ~3592=12, 3590/3.1=12...(11) HA3 GLY 94 - HB3 LEU 396 OK 41 100 - 41 - ~1181=8, ~3368=6...(11) HA3 GLY 94 - HB3 LEU 96 OK 40 100 - 40 - ~1181=8, ~3368=5...(11) HD3 PRO 58 - HB3 LEU 396 OK 29 76 - 38 - 8242=6, 2161/8340=4...(18) HD3 PRO 58 - HB3 LEU 96 OK 29 76 - 38 - 8242=6, 2161/8340=4...(18) HA ARG 66 - HB3 LEU 396 OK 28 99 - 28 - 8155/3.1=5, 2.5/909=3...(12) HA ARG 66 - HB3 LEU 96 OK 27 99 - 27 - 8155/3.1=4, 2.5/909=3...(11) HA GLU 113 - HB3 LEU 396 OK 26 99 - 26 - 8155/3.1=11, 3340/1.8=3...(7) HA GLU 113 - HB3 LEU 96 OK 26 99 - 26 - 8155/3.1=12, 3340/1.8=3...(7) HA LEU 62 - HB3 LEU 396 OK 21 97 - 22 - 2.9/886=3, ~3357=3...(8) HA LEU 62 - HB3 LEU 96 OK 21 97 - 22 - 2.9/886=3, ~3357=3...(8) HD3 PRO 112 - HB3 LEU 396 OK 15 93 - 17 - 4.8/1265=1, 2.3/3777=1...(5) HD3 PRO 112 - HB3 LEU 96 OK 15 93 - 17 - 4.8/1265=1, 2.3/3777=1...(5) HA LYS 80 - HB3 LEU 396 lone 7 100 - 7 - HA LYS 80 - HB3 LEU 96 lone 7 100 - 7 - HA LEU 45 - HB3 LEU 396 lone 4 60 - 7 - HA LEU 45 - HB3 LEU 96 lone 4 60 - 6 - HA2 GLY 110 - HB3 LEU 396 lone 4 65 - 5 - 3.6/1265=2, 3.0/1257=1 HA2 GLY 110 - HB3 LEU 96 lone 4 65 - 5 - 3.6/1265=2, 3.0/1257=1 HA LEU 84 - HB3 LEU 396 lone 2 60 - 3 - HA LEU 84 - HB3 LEU 96 lone 2 60 - 3 - Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 2 out of 16 assignments used, quality = 0.97: HG2 GLN 101 + HB2 LEU 396 OK 84 99 - 84 - 3.9/3509=14, 3503/3.1=12...(31) HG2 GLN 101 + HB2 LEU 96 OK 83 99 - 84 - 3.9/3509=13, 3503/3.1=12...(31) HB2 PRO 58 - HB2 LEU 396 OK 23 71 - 33 - ~8242=4, 3324/3.1=3...(16) HB2 PRO 58 - HB2 LEU 96 OK 23 71 - 33 - ~8242=4, 3324/3.1=3...(16) HG2 GLU 85 - HB2 LEU 396 OK 13 78 - 16 - ~3030=3, 3031/1.8=3...(8) HG2 GLU 85 - HB2 LEU 96 OK 13 78 - 16 - ~3030=3, 3031/1.8=3...(8) HG2 GLU 114 - HB2 LEU 396 poor 10 78 - 12 - 3879/1.8=2, ~3876=2...(4) HG2 GLU 114 - HB2 LEU 96 poor 9 78 - 12 - 3879/1.8=2, ~3876=2, ~3880=1 HG2 GLU 67 - HB2 LEU 96 lone 7 99 - 7 - HG2 GLU 67 - HB2 LEU 396 lone 7 99 - 7 - HG3 GLU 60 - HB2 LEU 396 lone 7 93 - 7 - 5.1/863=1 HG3 GLU 60 - HB2 LEU 96 lone 7 93 - 7 - 5.1/863=1 QG GLU 99 - HB2 LEU 396 lone 3 57 - 5 - QG GLU 99 - HB2 LEU 96 lone 3 57 - 4 - HG2 GLU 76 - HB2 LEU 396 lone 2 85 - 3 - HG2 GLU 76 - HB2 LEU 96 lone 2 85 - 3 - 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 - 4.7=100 HD3 PRO 97 + HB2 LEU 396 OK 89 97 - 93 - 3414/3.1=19, 4.7/910=14...(32) HA LEU 73 - HB2 LEU 396 OK 35 97 - 35 - 2.9/911=4, 3334/1.8=4...(13) HA LEU 73 - HB2 LEU 96 OK 34 97 - 35 - 2.9/911=4, 3334/1.8=4...(13) HD2 ARG 70 - HB2 LEU 396 OK 18 100 - 18 - 3334/1.8=2, 3342/3.0=2...(7) HD2 ARG 70 - HB2 LEU 96 OK 18 100 - 18 - 3334/1.8=2, 3342/3.0=2...(8) QD ARG 124 - HB2 LEU 396 lone 8 100 - 8 - QD ARG 124 - HB2 LEU 96 lone 8 100 - 8 - QD ARG 103 - HB2 LEU 396 lone 8 85 - 9 - 3327/3.1=2, 3325/3.1=2...(4) QD ARG 103 - HB2 LEU 96 lone 7 85 - 9 - 3327/3.1=2, 3325/3.1=2 QD ARG 46 - HB2 LEU 396 lone 2 60 - 3 - QD ARG 46 - HB2 LEU 96 lone 2 60 - 2 - 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 - 91 - 3509=21, 3331/3.1=20...(38) HA GLN 101 + HB2 LEU 96 OK 89 98 - 90 - 3509=21, 3331/3.1=20...(38) HD3 PRO 109 - HB2 LEU 396 poor 6 60 - 11 - 3335/1.8=2, ~3410=1...(4) HD3 PRO 109 - HB2 LEU 96 poor 6 60 - 10 - 3335/1.8=2, ~3410=1, ~909=1 Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 6 out of 20 assignments used, quality = 0.93: HA VAL 104 + HB2 LEU 396 OK 45 95 - 47 - ~3592=11, 3590/3.1=10...(11) HA VAL 104 + HB2 LEU 96 OK 44 95 - 47 - ~3592=11, 3590/3.1=10...(11) HA3 GLY 94 + HB2 LEU 396 OK 36 100 - 36 - ~1181=7, ~3368=5...(12) HA3 GLY 94 + HB2 LEU 96 OK 35 100 - 35 - ~1181=7, ~3368=5...(11) HA GLU 113 + HB2 LEU 96 OK 24 93 - 26 - 8155/3.1=11, 3.9/3841=7...(6) HA GLU 113 + HB2 LEU 396 OK 24 93 - 26 - 8155/3.1=11, 3.9/3841=7...(6) HA2 GLY 94 - HB2 LEU 396 OK 22 65 - 34 - ~1181=7, ~3368=5...(12) HA2 GLY 94 - HB2 LEU 96 OK 22 65 - 33 - ~1181=7, ~3368=5...(12) HA ARG 66 - HB2 LEU 396 OK 21 90 - 23 - 8155/3.1=4, ~909=2...(10) HA ARG 66 - HB2 LEU 96 OK 20 90 - 22 - 8155/3.1=4, ~909=2...(10) HA LEU 62 - HB2 LEU 396 OK 15 100 - 15 - ~3357=2, ~3369=2, ~886=2...(5) HA LEU 62 - HB2 LEU 96 OK 15 100 - 15 - ~3357=2, ~3369=2, ~886=2...(5) HD3 PRO 112 - HB2 LEU 96 poor 8 78 - 10 - HD3 PRO 112 - HB2 LEU 396 lone 8 78 - 10 - HA LYS 80 - HB2 LEU 396 lone 6 99 - 6 - HA LYS 80 - HB2 LEU 96 lone 6 99 - 6 - HA LEU 45 - HB2 LEU 396 lone 5 81 - 6 - HA LEU 45 - HB2 LEU 96 lone 4 81 - 5 - HA LEU 84 - HB2 LEU 96 lone 1 81 - 2 - HA LEU 84 - HB2 LEU 396 lone 1 81 - 2 - Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 2 out of 22 assignments used, quality = 0.94: HD2 PRO 97 + HA LEU 96 OK 85 85 - 100 - 3.8=100 HD2 PRO 97 + HA LEU 396 OK 60 85 - 71 - 2.3/3408=11, 1.8/3342=9...(27) HD3 PRO 58 - HA LEU 396 OK 20 90 - 22 - 8242/3.0=4, 2162/3.0=2...(8) HA3 GLY 94 - HA LEU 396 OK 20 97 - 20 - 2.9/3368=5, ~432=3...(9) HD3 PRO 58 - HA LEU 96 OK 19 90 - 21 - 8242/3.0=4, 2162/2.9=2...(8) HA3 GLY 94 - HA LEU 96 OK 18 97 - 18 - 2.9/3368=5, ~432=3...(8) HA VAL 104 - HA LEU 396 OK 17 100 - 17 - 3590/4.0=6, 3340/3.0=2...(5) HA VAL 104 - HA LEU 96 OK 17 100 - 17 - 3590/3.7=6, 3340/3.0=2...(5) HA ARG 66 - HA LEU 396 OK 15 100 - 15 - 8155/4.0=2, 2.5/919=1...(4) HA ARG 66 - HA LEU 96 OK 14 100 - 14 - 8155/3.7=3, 2.5/919=1...(4) HA GLU 113 - HA LEU 96 OK 13 100 - 13 - 8155/3.7=7, 3845/3.0=1 HA GLU 113 - HA LEU 396 OK 13 100 - 13 - 8155/4.0=6, 3340/3.0=1 HA LEU 62 - HA LEU 396 lone 7 87 - 9 - 2.9/3369=2, ~186=1, 1852/3.0=1 HD3 PRO 112 - HA LEU 396 lone 7 99 - 7 - HD3 PRO 112 - HA LEU 96 lone 7 99 - 7 - HA LEU 62 - HA LEU 96 lone 7 87 - 8 - 2.9/3369=2, ~186=1 HA LYS 80 - HA LEU 396 lone 4 98 - 4 - HA LYS 80 - HA LEU 96 lone 3 98 - 3 - HD2 PRO 126 - HA LEU 396 lone 2 76 - 3 - HD2 PRO 126 - HA LEU 96 lone 2 76 - 2 - HA2 GLY 110 - HA LEU 396 lone 2 83 - 2 - HA2 GLY 110 - HA LEU 96 lone 2 83 - 2 - 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 76 97 - 79 - 2.3/3408=12, 3383=12...(26) HA LEU 73 - HA LEU 396 OK 22 97 - 22 - 3338/3.0=3, 2.9/917=2...(10) HA LEU 73 - HA LEU 96 OK 21 97 - 22 - 3338/3.0=3, 3327/3.7=2...(10) HD2 ARG 70 - HA LEU 396 OK 10 100 - 10 - 3338/3.0=1, 3334/3.0=1 HD2 ARG 70 - HA LEU 96 OK 10 100 - 10 - 3338/3.0=1, 3334/3.0=1 QD ARG 124 - HA LEU 396 lone 6 100 - 6 - QD ARG 124 - HA LEU 96 lone 6 100 - 6 - QD ARG 103 - HA LEU 396 lone 6 85 - 7 - 3327/4.0=1 QD ARG 103 - HA LEU 96 lone 5 85 - 6 - 3327/3.7=1 QD ARG 46 - HA LEU 396 lone 1 60 - 2 - QD ARG 46 - HA LEU 96 lone 1 60 - 2 - Peak 3343 from c13no.peaks (2.77, 4.07, 53.19 ppm; 4.90 A): 4 out of 10 assignments used, quality = 0.74: QB TYR 52 + HA LEU 396 OK 50 87 - 58 - ~8340=20, 8347/4.9=18...(9) QB TYR 52 + HA LEU 96 OK 28 87 - 32 - 2060/3.7=12, 3382/3.8=10...(7) HD3 ARG 78 + HA LEU 396 OK 16 99 - 16 - 8179/4.0=3, 3382/3.8=2...(5) HD3 ARG 78 + HA LEU 96 OK 15 99 - 15 - 8179/3.7=3, 3382/3.8=2...(5) HB3 TRP 72 - HA LEU 396 lone 6 100 - 6 - 2633/4.9=1, 8179/4.0=1 HB3 TRP 72 - HA LEU 96 lone 5 100 - 5 - 8179/3.7=1 QB PRO 40 - HA LEU 396 lone 3 57 - 5 - QB PRO 40 - HA LEU 96 lone 3 57 - 5 - HB2 ASP 37 - HA LEU 396 lone 2 68 - 3 - HB2 ASP 37 - HA LEU 96 lone 2 68 - 2 - Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 3 out of 30 assignments used, quality = 0.92: HG2 PRO 97 + HA LEU 396 OK 81 100 - 81 - 3408=15, 3411/4.0=14...(24) HG2 PRO 97 + HA LEU 96 OK 46 100 - 46 - 3411/3.7=13, 3408=7...(14) HG2 PRO 58 + HA LEU 396 OK 22 76 - 29 - ~8242=4, ~2162=3...(15) HG2 PRO 58 - HA LEU 96 OK 22 76 - 29 - ~8242=4, ~2162=3...(15) HG3 GLU 85 - HA LEU 396 OK 12 71 - 17 - 3030/3.0=2, ~3031=2...(8) HG3 GLU 85 - HA LEU 96 OK 12 71 - 17 - 3030/3.0=2, ~3031=2...(8) HB VAL 119 - HA LEU 396 OK 12 93 - 13 - 2.1/1760=4, ~3946=2...(4) HB VAL 119 - HA LEU 96 OK 12 93 - 13 - 2.1/1760=4, ~3946=2...(4) HG3 GLU 114 - HA LEU 396 OK 11 93 - 12 - 3876/3.0=2, ~3879=2, ~3880=1 HG3 GLU 114 - HA LEU 96 OK 11 93 - 12 - 3876/3.0=2, ~3879=2, ~3880=1 HB2 GLN 64 - HA LEU 96 lone 7 100 - 7 - ~1182=2, ~2326=1 HB2 GLN 64 - HA LEU 396 lone 7 100 - 7 - ~1182=2, ~2326=1 QB GLN 107 - HA LEU 96 lone 7 92 - 7 - 3615/3.0=2, ~3618=1, 1748/3.7=1 QB GLN 107 - HA LEU 396 lone 7 92 - 7 - 3615/3.0=2, ~3618=1 HG2 PRO 40 - HA LEU 396 lone 6 89 - 7 - ~1182=1 HG2 PRO 40 - HA LEU 96 lone 6 89 - 7 - ~1182=1 HB2 PRO 38 - HA LEU 396 lone 6 89 - 6 - 4.0/639=1 HB2 PRO 38 - HA LEU 96 lone 5 89 - 6 - 4.0/639=1 QG GLU 54 - HA LEU 396 lone 5 83 - 6 - 3380/3.8=1, 2188/3.8=1 QG GLU 54 - HA LEU 96 lone 5 83 - 6 - 3380/3.8=1, 2188/3.8=1 HB2 LEU 89 - HA LEU 396 lone 5 87 - 5 - 4.0/3367=2 HB2 LEU 89 - HA LEU 96 lone 5 87 - 5 - 4.0/3367=2 QG GLU 125 - HA LEU 396 lone 4 83 - 5 - 1748/4.0=1 QG GLU 125 - HA LEU 96 lone 4 83 - 5 - 1748/3.7=1 HB2 PRO 126 - HA LEU 396 lone 2 63 - 3 - HB2 PRO 126 - HA LEU 96 lone 2 63 - 3 - HG3 GLU 76 - HA LEU 396 lone 2 100 - 2 - HG3 GLU 76 - HA LEU 96 lone 2 100 - 2 - HG3 GLU 67 - HA LEU 396 lone 2 57 - 3 - HG3 GLU 67 - HA LEU 96 lone 2 57 - 3 - Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 4 out of 24 assignments used, quality = 0.98: HB2 GLN 101 + HA LEU 396 OK 67 99 - 68 - 3507/4.0=9, 3506/4.0=9...(24) HB2 GLN 101 + HA LEU 96 OK 67 99 - 68 - 3507/3.7=9, 3506/3.7=9...(24) HG3 GLN 101 + HA LEU 396 OK 55 97 - 56 - 4092/4.0=10, 4101/3.0=9...(16) HG3 GLN 101 + HA LEU 96 OK 54 97 - 56 - 4092/3.7=10, 4090/3.0=8...(16) HB3 PRO 97 - HA LEU 396 OK 42 63 - 67 - 2.3/3408=14, 3.0/3342=10...(23) HB3 PRO 58 - HA LEU 396 OK 30 96 - 31 - 8254/3.0=3, ~8242=3...(12) HB3 PRO 58 - HA LEU 96 OK 30 96 - 31 - 8254/2.9=3, ~8242=3...(12) HB3 PRO 97 - HA LEU 96 OK 19 63 - 30 - 2.3/3408=6, ~3377=3...(12) HG LEU 68 - HA LEU 396 OK 16 76 - 21 - 1528/4.9=4, ~2509=2...(10) HG LEU 68 - HA LEU 96 OK 14 76 - 18 - ~2509=2, 2.1/806=2...(9) HB2 GLU 125 - HA LEU 396 lone 8 100 - 8 - 4060/4.0=2, 4062/4.0=2 HB2 GLU 125 - HA LEU 96 lone 8 100 - 8 - 4060/3.7=3, 4062/3.7=2 QB PRO 75 - HA LEU 96 poor 7 68 - 11 - 2696/3.7=2, ~2676=2...(4) QB PRO 75 - HA LEU 396 poor 7 68 - 10 - 2696/4.3=2, ~2676=2...(4) QG PRO 38 - HA LEU 396 lone 5 89 - 5 - 4.8/639=1 HB3 PRO 38 - HA LEU 396 lone 4 89 - 5 - 4.0/639=1 HB3 PRO 38 - HA LEU 96 lone 4 89 - 5 - 4.0/639=1 QG PRO 38 - HA LEU 96 lone 4 89 - 4 - 4.8/639=1 QB GLU 99 - HA LEU 396 lone 4 89 - 4 - QG PRO 126 - HA LEU 396 lone 4 100 - 4 - QB GLU 99 - HA LEU 96 lone 4 89 - 4 - QG PRO 126 - HA LEU 96 lone 4 100 - 3 - HB2 GLU 41 - HA LEU 96 lone 2 97 - 2 - HB2 GLU 41 - HA LEU 396 lone 2 97 - 2 - Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 2 out of 2 assignments used, quality = 0.98: QE TYR 52 + QD2 LEU 396 OK 87 100 - 87 - 240=27, 2.2/252=26...(31) QE TYR 52 + QD2 LEU 96 OK 81 100 - 81 - 240=23, 2.2/252=18...(30) 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 86 100 - 86 - 1189=20, 1185/2.1=13...(31) H LEU 96 + QD2 LEU 96 OK 81 100 - 81 - 4.6=46, 1188/2.1=12...(18) QD PHE 92 + QD2 LEU 396 OK 61 95 - 65 - 2.2/167=13, 148/2.1=11...(18) QD PHE 92 + QD2 LEU 96 OK 61 95 - 65 - 2.2/167=13, 148/2.1=11...(18) HE22 GLN 59 - QD2 LEU 396 OK 22 89 - 25 - ~849=3, 3353/2.1=2...(11) HE22 GLN 59 - QD2 LEU 96 OK 22 89 - 24 - ~849=3, 3353/2.1=2...(11) Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 2 assignments used, low quality = 0.00: HE22 GLN 64 - QD2 LEU 396 poor 8 73 - 11 - 926/3.1=2, 3430/3411=2...(5) HE22 GLN 64 - QD2 LEU 96 poor 8 73 - 11 - 926/3.1=2, 3430/3411=2...(5) 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 82 100 - 82 - 167=25, 165/2.1=17...(27) QE PHE 92 + QD2 LEU 96 OK 82 100 - 82 - 167=25, 165/2.1=17...(27) QD PHE 50 - QD2 LEU 96 lone 7 78 - 8 - 278/3311=3, 278/3311=1 QD PHE 50 - QD2 LEU 396 lone 7 78 - 8 - 278/3311=3, 278/3311=1 HD2 HIS 51 - QD2 LEU 396 lone 6 98 - 6 - HD2 HIS 51 - QD2 LEU 96 lone 6 98 - 6 - 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 81 99 - 81 - 1202=19, 1201/2.1=14...(24) HE21 GLN 101 + QD2 LEU 96 OK 80 99 - 81 - 1202=18, 1201/2.1=14...(26) H ALA 95 + QD2 LEU 396 OK 71 95 - 75 - 1112=24, 2.9/3311=20...(18) H ALA 95 + QD2 LEU 96 OK 67 95 - 71 - 1112=23, 2.9/3311=19...(19) HE21 GLN 59 - QD2 LEU 396 OK 41 98 - 42 - 849/3.1=8, 851/3.1=6...(12) HE21 GLN 59 - QD2 LEU 96 OK 41 98 - 42 - 849/3.1=8, 851/3.1=6...(12) HE21 GLN 64 - QD2 LEU 96 OK 26 71 - 36 - 1.7/3348=24, ~926=3...(7) HE21 GLN 64 - QD2 LEU 396 OK 25 71 - 36 - 1.7/3348=24, ~926=3...(7) H LEU 122 - QD2 LEU 96 OK 22 87 - 26 - 1328/3949=3, 1328/3949=3...(10) H LEU 122 - QD2 LEU 396 OK 22 87 - 25 - 1328/3949=3, 1328/3949=3...(10) H GLY 57 - QD2 LEU 96 OK 20 97 - 21 - 400/8182=5, 400/240=3...(6) H GLY 57 - QD2 LEU 396 OK 19 97 - 20 - 400/240=4, 400/240=3...(6) H PHE 47 - QD2 LEU 96 lone 6 76 - 8 - 58/8182=1, 679/1753=1 H PHE 47 - QD2 LEU 396 lone 6 76 - 7 - 679/1753=1, 679/1753=1 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=25, 4.0/3949=21...(21) H VAL 119 + QD2 LEU 96 OK 83 99 - 83 - 1315=24, 4.0/3949=21...(21) H GLN 91 - QD2 LEU 96 OK 15 99 - 15 - 1149/153=2, 1160/3949=2...(6) H GLN 91 - QD2 LEU 396 OK 15 99 - 15 - 1149/153=2, 1160/3949=2...(6) Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 2 out of 12 assignments used, quality = 0.99: H GLN 101 + QD2 LEU 396 OK 92 99 - 93 - 4.3/3465=20, 3.0/1752=18...(35) H GLN 101 + QD2 LEU 96 OK 92 99 - 93 - 4.3/3465=20, 3.0/1752=18...(35) H ALA 116 - QD2 LEU 396 OK 33 92 - 36 - ~8140=11, 3358/2.1=4...(9) H ALA 116 - QD2 LEU 96 OK 32 92 - 35 - ~8140=11, 3358/2.1=4...(9) H LEU 89 - QD2 LEU 96 OK 31 89 - 35 - 4.1/1744=6, 1141=5...(8) H LEU 89 - QD2 LEU 396 OK 31 89 - 35 - 4.1/1744=6, 1141=5...(8) H GLN 59 - QD2 LEU 96 OK 29 100 - 29 - 3358/2.1=3, 4.0/8178=3...(13) H GLN 59 - QD2 LEU 396 OK 29 100 - 29 - 3358/2.1=3, 4.0/8178=3...(13) H LEU 68 - QD2 LEU 396 OK 17 78 - 21 - 3.0/8180=2, 3365/3.1=2...(9) H LEU 68 - QD2 LEU 96 OK 17 78 - 21 - 3.0/8180=2, 3365/3.1=2...(9) H GLY 127 - QD2 LEU 96 lone 5 100 - 5 - H GLY 127 - QD2 LEU 396 lone 5 100 - 5 - 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...(29) H LEU 96 + QD1 LEU 96 OK 76 96 - 80 - 4.6=52, 1189/2.1=16...(13) QD PHE 92 + QD1 LEU 396 OK 72 100 - 73 - 148=18, 2.2/165=14...(20) QD PHE 92 + QD1 LEU 96 OK 72 100 - 72 - 148=18, 2.2/165=13...(20) HE22 GLN 59 - QD1 LEU 396 OK 29 98 - 29 - ~849=3, 3360/2.1=2...(13) HE22 GLN 59 - QD1 LEU 96 OK 28 98 - 29 - ~849=3, 3347/2.1=2...(13) HE22 GLN 107 - QD1 LEU 96 OK 12 76 - 16 - 2.3/3619=6 HE22 GLN 107 - QD1 LEU 396 OK 12 76 - 16 - 2.3/3619=6 H PHE 50 - QD1 LEU 396 lone 2 63 - 3 - H PHE 50 - QD1 LEU 96 lone 2 63 - 3 - 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 80 97 - 83 - 165=20, 167/2.1=19...(30) QE PHE 92 + QD1 LEU 96 OK 80 97 - 82 - 165=20, 167/2.1=19...(30) QD PHE 50 - QD1 LEU 396 lone 6 93 - 6 - 3349/2.1=1 QD PHE 50 - QD1 LEU 96 lone 6 93 - 6 - 3349/2.1=1 HD2 HIS 51 - QD1 LEU 396 lone 5 100 - 5 - 3349/2.1=1 HD2 HIS 51 - QD1 LEU 96 lone 5 100 - 5 - 3349/2.1=1 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 83 100 - 83 - 1201=18, 1202/2.1=16...(25) HE21 GLN 101 + QD1 LEU 96 OK 83 100 - 83 - 1201=17, 1202/2.1=16...(25) H ALA 95 + QD1 LEU 396 OK 73 100 - 73 - 1112/2.1=20, 1113=17...(17) H ALA 95 + QD1 LEU 96 OK 70 100 - 70 - 1112/2.1=18, 1113=16...(17) HE21 GLN 59 - QD1 LEU 396 OK 42 100 - 42 - 849/3.1=8, 851/3.1=6...(15) HE21 GLN 59 - QD1 LEU 96 OK 42 100 - 42 - 849/3.1=8, 851/3.1=5...(15) H GLY 57 - QD1 LEU 96 OK 17 100 - 17 - 400/239=3, 400/239=2...(5) H GLY 57 - QD1 LEU 396 OK 17 100 - 17 - 400/239=3, 400/239=2...(5) H LEU 122 - QD1 LEU 396 OK 14 68 - 21 - 1328/3951=2, 616/3947=2...(8) H LEU 122 - QD1 LEU 96 OK 14 68 - 21 - 1328/3951=2, 616/3947=2...(8) Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 6 out of 12 assignments used, quality = 0.94: H VAL 104 + QD1 LEU 96 OK 61 87 - 70 - 2.8/3591=18, 725=15...(19) H VAL 104 + QD1 LEU 396 OK 61 87 - 70 - 2.8/3591=18, 725=15...(19) H ALA 115 + QD1 LEU 96 OK 30 100 - 30 - 2.9/1679=11, 4.6/3358=2...(10) H ALA 115 + QD1 LEU 396 OK 30 100 - 30 - 2.9/1679=11, 4.6/3358=2...(10) H GLY 121 + QD1 LEU 396 OK 14 87 - 16 - 621/3947=3, 1319/2.1=2...(5) H GLY 121 + QD1 LEU 96 OK 14 87 - 16 - 621/3947=3, 621/3947=2...(5) H ARG 70 - QD1 LEU 396 poor 10 93 - 11 - 3293/3318=1, 4.6/3359=1 H ARG 70 - QD1 LEU 96 poor 10 93 - 10 - 3293/3318=1, 4.6/3359=1 H GLY 128 - QD1 LEU 96 lone 5 99 - 5 - H GLY 128 - QD1 LEU 396 lone 5 99 - 5 - H GLU 41 - QD1 LEU 396 lone 5 92 - 5 - H GLU 41 - QD1 LEU 96 lone 5 92 - 5 - Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 2 out of 8 assignments used, quality = 0.95: H LEU 93 + QD1 LEU 96 OK 79 97 - 81 - 3.0/3261=19, 768=17...(22) H LEU 93 + QD1 LEU 396 OK 79 97 - 81 - 3.0/3261=19, 768=17...(22) H LEU 62 - QD1 LEU 96 OK 39 100 - 39 - 3.7/3322=3, 187/165=3...(14) H LEU 62 - QD1 LEU 396 OK 39 100 - 39 - 3.7/3322=3, 187/165=3...(14) H LEU 45 - QD1 LEU 396 OK 13 95 - 14 - 4.0/3320=1, 3369/4.0=1 H LEU 45 - QD1 LEU 96 OK 13 95 - 13 - 4.0/3320=1, 3.0/3332=1 H GLN 64 - QD1 LEU 96 lone 8 100 - 8 - 911/3.1=2 H GLN 64 - QD1 LEU 396 lone 8 100 - 8 - 911/3.1=2 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 89 99 - 90 - 3.0/3331=21, 4.3/1609=15...(33) H GLN 101 + QD1 LEU 96 OK 89 99 - 90 - 3.0/3331=21, 4.3/1609=15...(33) H ALA 116 - QD1 LEU 396 OK 38 92 - 42 - 2.9/8140=14, 3.7/1679=9...(9) H ALA 116 - QD1 LEU 96 OK 38 92 - 42 - 2.9/8140=14, 3.7/1679=9...(9) H GLN 59 - QD1 LEU 396 OK 32 100 - 32 - 4.0/3324=3, 3352/2.1=2...(14) H GLN 59 - QD1 LEU 96 OK 32 100 - 32 - 4.0/3324=3, 3352/2.1=2...(14) H LEU 89 - QD1 LEU 96 OK 31 89 - 35 - 4.1/8193=10, 1140=4...(7) H LEU 89 - QD1 LEU 396 OK 31 89 - 35 - 4.1/8193=10, 4.1/3319=4...(7) H LEU 68 - QD1 LEU 396 OK 16 78 - 20 - 3.0/927=2, 3365/3.1=1...(6) H LEU 68 - QD1 LEU 96 OK 16 78 - 20 - 3.0/927=2, 3365/3.1=1...(7) H GLY 127 - QD1 LEU 396 lone 4 100 - 4 - H GLY 127 - QD1 LEU 96 lone 4 100 - 4 - Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.01 A): 4 out of 10 assignments used, quality = 0.88: H GLN 105 + QD1 LEU 96 OK 61 98 - 62 - 1220=19, 3.5/3591=17...(16) H GLN 105 + QD1 LEU 396 OK 61 98 - 62 - 1220=18, 3.5/3591=17...(16) H GLU 60 + QD1 LEU 396 OK 13 97 - 13 - 4.6/3358=2, 863/3.1=2 H GLU 60 + QD1 LEU 96 OK 13 97 - 13 - 4.6/3358=2, 863/3.1=2 H CYS 69 - QD1 LEU 396 poor 9 83 - 10 - 3.6/927=1, 8195/8193=1...(5) H CYS 69 - QD1 LEU 96 poor 9 83 - 10 - 3.6/927=1, 8195/8193=1...(5) H GLY 39 - QD1 LEU 396 lone 8 97 - 8 - 639/4.0=1 H GLY 39 - QD1 LEU 96 lone 8 97 - 8 - 639/3.7=2 H SER 79 - QD1 LEU 96 lone 4 68 - 6 - 1033/2.1=1 H SER 79 - QD1 LEU 396 lone 4 68 - 6 - 1033/2.1=1 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 77 96 - 81 - 1185=18, 1189/2.1=17...(23) H LEU 96 + HG LEU 96 OK 66 96 - 69 - 5.3=38, 1189/2.1=17...(10) QD PHE 92 + HG LEU 396 OK 58 100 - 58 - 148/2.1=14, 153/2.1=13...(11) QD PHE 92 + HG LEU 96 OK 57 100 - 57 - 148/2.1=14, 153/2.1=13...(11) HE22 GLN 59 - HG LEU 396 OK 23 98 - 23 - ~849=4, 3353/2.1=3...(11) HE22 GLN 59 - HG LEU 96 OK 23 98 - 23 - ~849=4, 3353/2.1=3...(11) HE22 GLN 107 - HG LEU 396 poor 9 76 - 11 - ~3619=7, 3353/2.1=1, 1244/2.9=1 HE22 GLN 107 - HG LEU 96 poor 9 76 - 11 - ~3619=7, 3353/2.1=1, 1244/3.0=1 H PHE 50 - HG LEU 96 lone 1 63 - 2 - H PHE 50 - HG LEU 396 lone 1 63 - 2 - Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 4 out of 14 assignments used, quality = 0.97: H ALA 95 + HG LEU 396 OK 63 95 - 67 - 1112/2.1=20, 1113/2.1=17...(12) HE21 GLN 101 + HG LEU 396 OK 59 99 - 60 - 1202/2.1=18, 1201/2.1=15...(12) H ALA 95 + HG LEU 96 OK 57 95 - 61 - 1112/2.1=18, 1113/2.1=16...(12) HE21 GLN 101 + HG LEU 96 OK 57 99 - 58 - 1202/2.1=17, 1201/2.1=14...(11) HE21 GLN 59 - HG LEU 396 OK 35 98 - 36 - 849/2.9=8, 851/2.9=6...(10) HE21 GLN 59 - HG LEU 96 OK 34 98 - 35 - 849/3.0=8, 851/3.0=6...(10) HE21 GLN 64 - HG LEU 396 OK 19 71 - 27 - ~3348=18, ~926=4...(4) HE21 GLN 64 - HG LEU 96 OK 19 71 - 26 - ~3348=18, ~926=4...(4) H LEU 122 - HG LEU 396 OK 16 87 - 18 - 616/3944=2, 616/3944=2...(9) H LEU 122 - HG LEU 96 OK 16 87 - 18 - 616/3944=2, 616/3944=2...(9) H GLY 57 - HG LEU 396 lone 8 97 - 8 - 3355/2.1=1, 4.8/924=1 H GLY 57 - HG LEU 96 lone 7 97 - 8 - 3350/2.1=1, 3355/2.1=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 88 100 - 88 - 1189/3.1=18, 1185/2.9=15...(26) QD PHE 92 + HB3 LEU 396 OK 65 95 - 69 - 153/3.1=14, 148/3.1=14...(16) QD PHE 92 + HB3 LEU 96 OK 64 95 - 67 - 153/3.1=14, 148/3.1=13...(16) HE22 GLN 59 - HB3 LEU 396 OK 30 89 - 34 - ~849=6, 1.7/851=5...(12) HE22 GLN 59 - HB3 LEU 96 OK 29 89 - 33 - ~849=6, 1.7/851=5...(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 - 86 - 1189/3.1=17, 1185/2.9=15...(27) QD PHE 92 + HB2 LEU 396 OK 58 95 - 61 - 153/3.1=13, 148/3.1=13...(13) QD PHE 92 + HB2 LEU 96 OK 56 95 - 60 - 153/3.1=13, 148/3.1=13...(13) HE22 GLN 59 - HB2 LEU 396 OK 28 89 - 31 - 1.7/849=8, ~851=4...(11) HE22 GLN 59 - HB2 LEU 96 OK 27 89 - 30 - 1.7/849=8, ~851=4...(11) Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 4 out of 10 assignments used, quality = 0.99: HE21 GLN 101 + HB2 LEU 396 OK 76 100 - 76 - 1202/3.1=16, 1198=14...(18) HE21 GLN 101 + HB2 LEU 96 OK 75 100 - 75 - 1202/3.1=16, 1198=13...(18) H ALA 95 + HB2 LEU 396 OK 64 100 - 64 - 1112/3.1=19, 1113/3.1=16...(12) H ALA 95 + HB2 LEU 96 OK 60 100 - 60 - 1112/3.1=17, 445/3.8=15...(11) HE21 GLN 59 - HB2 LEU 396 OK 44 100 - 44 - 849=11, 851/1.8=8...(13) HE21 GLN 59 - HB2 LEU 96 OK 44 100 - 43 - 849=11, 851/1.8=7...(13) H GLY 57 - HB2 LEU 396 OK 10 100 - 10 - 4.8/914=2, 3428/4.8=1...(4) H GLY 57 - HB2 LEU 96 lone 10 100 - 10 - 4.8/914=2, 3428/4.7=1...(4) H LEU 122 - HB2 LEU 396 lone 6 68 - 9 - 3350/3.1=1, 3361/2.9=1 H LEU 122 - HB2 LEU 96 lone 6 68 - 9 - 3350/3.1=1, 3361/3.0=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 - 3.0/3509=19, 1141/3.1=14...(22) H GLN 101 + HB2 LEU 96 OK 80 98 - 81 - 3.0/3509=19, 1141/3.1=14...(22) H ALA 116 - HB2 LEU 396 OK 27 100 - 27 - ~8140=9, 3358/3.1=3...(8) H ALA 116 - HB2 LEU 96 OK 27 100 - 27 - ~8140=9, 3358/3.1=3...(8) H LEU 68 - HB2 LEU 396 OK 22 99 - 22 - 3367/3.0=3, 3.0/914=2...(10) H LEU 68 - HB2 LEU 96 OK 22 99 - 22 - 3367/3.0=3, 3.0/914=2...(9) H GLN 59 - HB2 LEU 396 OK 22 90 - 24 - 6.9/849=4, 4.0/3337=3...(9) H GLN 59 - HB2 LEU 96 OK 21 90 - 24 - 6.9/849=4, 4.0/3337=3...(9) H LEU 89 - HB2 LEU 396 OK 19 100 - 19 - 1141/3.1=4, 1140/3.1=4...(5) H LEU 89 - HB2 LEU 96 OK 19 100 - 19 - 1141/3.1=4, 1140/3.1=4...(5) H GLY 127 - HB2 LEU 396 lone 2 90 - 3 - H GLY 127 - HB2 LEU 96 lone 2 90 - 2 - Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 3 out of 6 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 - 100 - 2.9=100 H LEU 96 + HA LEU 396 OK 81 100 - 81 - 1189/4.0=14, 460=14...(21) QD PHE 92 + HA LEU 396 OK 46 95 - 48 - 153/4.0=12, 148/4.0=11...(13) QD PHE 92 - HA LEU 96 OK 44 95 - 47 - 153/3.7=12, 148/3.7=12...(12) HE22 GLN 59 - HA LEU 396 OK 25 89 - 28 - ~849=5, ~851=3...(11) HE22 GLN 59 - HA LEU 96 OK 25 89 - 28 - ~849=5, ~851=3...(11) Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.32 A): 5 out of 14 assignments used, quality = 0.92: H GLN 101 + HA LEU 396 OK 59 89 - 67 - ~462=11, ~3509=11...(17) H GLN 101 + HA LEU 96 OK 59 89 - 67 - ~462=11, 1141/3.7=11...(16) H LEU 89 + HA LEU 96 OK 21 99 - 21 - 4.1/3151=4, 1141/3.7=3...(7) H LEU 89 + HA LEU 396 OK 21 99 - 21 - 4.1/3151=4, 1141/4.0=3...(7) H LEU 68 + HA LEU 396 OK 20 100 - 20 - 3365/3.0=2, 4.0/800=2...(11) H LEU 68 - HA LEU 96 OK 20 100 - 20 - 3365/3.0=2, 4.0/800=2...(11) H ALA 116 - HA LEU 396 OK 18 99 - 18 - 3365/3.0=3, 965/3.0=2...(7) H ALA 116 - HA LEU 96 OK 18 99 - 18 - 3365/3.0=3, 965/2.9=2...(7) H GLN 59 - HA LEU 396 OK 12 73 - 16 - 4.0/3345=2, 3365/3.0=2...(7) H GLN 59 - HA LEU 96 OK 12 73 - 16 - 4.0/3345=2, 3365/3.0=2...(7) H SER 79 - HA LEU 96 lone 3 65 - 5 - H SER 79 - HA LEU 396 lone 3 65 - 5 - H GLY 127 - HA LEU 396 lone 2 73 - 2 - H GLY 127 - HA LEU 96 lone 2 73 - 2 - Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 4 out of 10 assignments used, quality = 0.80: H GLY 94 + HA LEU 396 OK 51 100 - 51 - 1181/4.0=14, 1177/4.9=10...(13) H GLY 94 + HA LEU 96 OK 46 100 - 46 - 1181/3.7=15, 432/2.9=10...(12) H ALA 61 + HA LEU 396 OK 13 98 - 14 - 4.6/3369=4, 2.9/919=2...(5) H ALA 61 + HA LEU 96 OK 12 98 - 12 - 4.6/3369=4, 2.9/919=2...(4) H ALA 117 - HA LEU 396 poor 9 83 - 11 - 4.6/3367=2, 1297/3.0=2...(4) H ALA 117 - HA LEU 96 lone 8 83 - 10 - 4.6/3367=2, 1297/3.0=1 H VAL 77 - HA LEU 396 lone 5 100 - 5 - 1019/3.0=1 H VAL 77 - HA LEU 96 lone 4 100 - 4 - 1019/3.0=1 H ARG 123 - HA LEU 396 lone 2 73 - 2 - H ARG 123 - HA LEU 96 lone 2 73 - 2 - Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 7 out of 10 assignments used, quality = 0.84: H LEU 93 + HA LEU 396 OK 32 71 - 45 - 768/4.0=10, 4.6/3368=9...(12) H LEU 93 + HA LEU 96 OK 31 71 - 45 - 768/3.7=11, 4.6/3368=8...(11) H LEU 62 + HA LEU 396 OK 25 97 - 26 - 186/3.0=4, 3357/4.0=4...(9) H LEU 62 + HA LEU 96 OK 24 97 - 25 - 186/2.9=4, 3357/3.7=4...(9) H ALA 102 + HA LEU 396 OK 19 65 - 30 - 483/4.8=12, 1212/4.0=8...(5) H ALA 102 + HA LEU 96 OK 17 65 - 25 - 483/4.8=7, 1212/3.7=7...(4) H LEU 45 + HA LEU 396 OK 10 100 - 10 - 686/4.9=2, 682/3.8=1, 3357/4.0=1 H LEU 45 - HA LEU 96 lone 8 100 - 8 - 3357/3.7=1, 682/3.8=1 H GLN 64 - HA LEU 396 lone 6 83 - 7 - 911/3.0=1 H GLN 64 - HA LEU 96 lone 6 83 - 7 - 911/3.0=1 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 85 100 - 85 - 3400/1.8=15, 2.3/3371=15...(35) 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 80 100 - 80 - 3391=16, 3370/2.3=11...(38) HB2 CYS 69 - HB3 PRO 397 lone 4 85 - 4 - HG2 MET 83 - HB3 PRO 397 lone 3 95 - 4 - HB2 CYS 69 - HB3 PRO 97 lone 3 85 - 4 - HG2 MET 83 - HB3 PRO 97 lone 3 95 - 3 - HD3 ARG 44 - HB3 PRO 397 lone 2 68 - 3 - ~649=2 HD3 ARG 44 - HB3 PRO 97 lone 2 68 - 3 - ~649=2 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...(43) HA LEU 73 - HB3 PRO 397 OK 16 100 - 16 - 1110/3.0=2, 3389/2.3=2...(7) HA LEU 73 - HB3 PRO 97 OK 15 100 - 15 - 1110/3.0=2, 3389/2.3=2...(7) QD ARG 103 - HB3 PRO 397 lone 8 95 - 9 - 3397/1.8=1, 1110/3.0=1 QD ARG 103 - HB3 PRO 97 lone 8 95 - 8 - 3397/1.8=1, 1110/3.0=1 QD ARG 124 - HB3 PRO 397 lone 6 97 - 6 - 1115/2.3=1 QD ARG 124 - HB3 PRO 97 lone 6 97 - 6 - HD2 ARG 70 - HB3 PRO 397 lone 5 100 - 5 - HD2 ARG 70 - HB3 PRO 97 lone 5 100 - 5 - HB2 PHE 50 - HB3 PRO 397 lone 3 63 - 4 - QD ARG 46 - HB3 PRO 397 lone 3 76 - 3 - HB2 PHE 50 - HB3 PRO 97 lone 3 63 - 4 - QD ARG 46 - HB3 PRO 97 lone 3 76 - 3 - 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 97 OK 76 100 - 76 - 1614=9, 3465/4.7=9...(34) QG2 ILE 100 + HD3 PRO 397 OK 76 100 - 76 - 1614=9, 3465/4.8=9...(35) HB3 LEU 96 + HD3 PRO 97 OK 68 90 - 75 - 4.7=46, 3.1/3414=11...(20) HB3 LEU 96 + HD3 PRO 397 OK 66 90 - 73 - 3.1/3414=11, ~3413=7...(29) QD1 ILE 100 + HD3 PRO 97 OK 51 73 - 70 - 2728=10, 3472/4.7=7...(34) QD1 ILE 100 + HD3 PRO 397 OK 51 73 - 70 - 2728=10, ~3375=7...(34) QG1 VAL 88 - HD3 PRO 397 OK 16 100 - 16 - 8193/4.8=6, 1743/4.8=1...(4) QG1 VAL 88 - HD3 PRO 97 OK 16 100 - 16 - 8193/4.7=6, 1743/4.7=1...(4) QD2 LEU 86 - HD3 PRO 397 lone 8 93 - 9 - 2.1/3061=2, 3052/2.3=1, ~3057=1 QD2 LEU 86 - HD3 PRO 97 lone 8 93 - 9 - 2.1/3061=2, 3052/2.3=1, ~3057=1 QD2 LEU 118 - HD3 PRO 397 lone 7 97 - 8 - 3938/1.8=1, 3933/2.3=1 QD2 LEU 118 - HD3 PRO 97 lone 7 97 - 7 - 3938/1.8=1, 3933/2.3=1 QG1 VAL 77 - HD3 PRO 397 lone 7 100 - 7 - 8193/4.8=2 QG1 VAL 77 - HD3 PRO 97 lone 7 100 - 6 - 8193/4.7=2 QG2 VAL 77 - HD3 PRO 397 lone 4 87 - 4 - QD1 LEU 118 - HD3 PRO 397 lone 4 63 - 6 - QG2 VAL 77 - HD3 PRO 97 lone 4 87 - 4 - QD1 LEU 118 - HD3 PRO 97 lone 4 63 - 6 - ?HB3 LEU 73 - HD3 PRO 397 lone 2 100 - 2 - ?HB3 LEU 73 - HD3 PRO 97 lone 2 100 - 2 - Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 4.35 A): 2 out of 12 assignments used, quality = 0.97: HG12 ILE 100 + HD2 PRO 397 OK 83 100 - 83 - 3386/2.3=10, 3377/1.8=9...(33) HG12 ILE 100 + HD2 PRO 97 OK 83 100 - 83 - 3386/2.3=10, 3469/4.7=9...(30) HB3 LEU 122 - HD2 PRO 397 OK 10 98 - 10 - ~4007=2, 3377/1.8=1, 3386/2.3=1 HB3 LEU 122 - HD2 PRO 97 poor 10 98 - 10 - ~4007=2, 3377/1.8=1, 3386/2.3=1 QG ARG 66 - HD2 PRO 397 poor 10 95 - 10 - 2417=1, 2412/4.8=1 QG ARG 66 - HD2 PRO 97 lone 9 95 - 10 - 2417=1, 2412/4.7=1 QG ARG 74 - HD2 PRO 397 lone 4 99 - 4 - QG ARG 74 - HD2 PRO 97 lone 4 99 - 4 - QB ALA 63 - HD2 PRO 397 lone 2 60 - 3 - QB ALA 63 - HD2 PRO 97 lone 2 60 - 3 - ?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 100 100 - 100 - 4.7=100 QD1 LEU 96 + HD3 PRO 397 OK 94 100 - 94 - 2.1/3414=22, ~3413=17...(41) ?HB3 LEU 73 - HD3 PRO 397 OK 24 76 - 31 - 3415/1.8=4, 1742/4.8=4...(7) ?HB3 LEU 73 - HD3 PRO 97 OK 23 76 - 30 - 1742/4.7=4, 3415/1.8=4...(6) Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 4 out of 14 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 84 99 - 84 - 3375/1.8=14, 2.1/2728=12...(35) HG12 ILE 100 + HD3 PRO 397 OK 84 99 - 84 - 3375/1.8=14, 2.1/2728=12...(35) HB2 LEU 96 + HD3 PRO 97 OK 61 65 - 93 - 4.7=81, 3.1/3414=16...(20) HB2 LEU 96 + HD3 PRO 397 OK 55 65 - 84 - 3.1/3414=16, ~3413=10...(32) HB3 LEU 122 - HD3 PRO 397 OK 13 100 - 13 - 3.1/4007=3, 3375/1.8=2...(4) HB3 LEU 122 - HD3 PRO 97 OK 13 100 - 13 - 3.1/4007=3, 3375/1.8=2...(4) QG ARG 66 - HD3 PRO 397 lone 8 83 - 9 - 3375/1.8=2 QG ARG 66 - HD3 PRO 97 lone 8 83 - 9 - 3375/1.8=2 QG ARG 74 - HD3 PRO 397 lone 5 92 - 5 - QG ARG 74 - HD3 PRO 97 lone 5 92 - 5 - QB ALA 63 - HD3 PRO 397 lone 3 78 - 3 - QB ALA 63 - HD3 PRO 97 lone 2 78 - 3 - ?HB3 LEU 73 - HD3 PRO 397 lone 1 52 - 1 - ?HB3 LEU 73 - HD3 PRO 97 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 = 0.97: HB ILE 100 + HD3 PRO 397 OK 81 100 - 81 - 3459=11, 3464/4.8=9...(33) HB ILE 100 + HD3 PRO 97 OK 81 100 - 81 - 3459=11, 3464/4.7=10...(33) HG3 PRO 112 - HD3 PRO 397 OK 30 100 - 31 - ~3759=3, ~3771=3...(16) HG3 PRO 112 - HD3 PRO 97 OK 30 100 - 31 - ~3759=3, ~3771=3...(16) HG LEU 86 - HD3 PRO 397 OK 10 97 - 11 - 2.1/3061=2, ~3057=1...(4) HG LEU 86 - HD3 PRO 97 OK 10 97 - 11 - 2.1/3061=2, ~3057=1...(4) HG2 ARG 103 - HD3 PRO 397 poor 9 90 - 10 - 3.0/449=1, 1.8/3550=1 HG2 ARG 103 - HD3 PRO 97 poor 9 90 - 10 - 3.0/449=1 HB3 ARG 124 - HD3 PRO 397 lone 5 87 - 5 - HB3 ARG 124 - HD3 PRO 97 lone 4 87 - 5 - HG2 ARG 123 - HD3 PRO 97 lone 4 100 - 4 - HG2 ARG 123 - HD3 PRO 397 lone 4 100 - 4 - HG LEU 84 - HD3 PRO 397 lone 3 100 - 3 - HG LEU 84 - HD3 PRO 97 lone 3 100 - 3 - HB3 ARG 74 - HD3 PRO 397 lone 3 85 - 3 - HB3 ARG 74 - HD3 PRO 97 lone 3 85 - 3 - HG LEU 87 - HD3 PRO 397 lone 2 99 - 2 - HG LEU 87 - HD3 PRO 97 lone 2 99 - 2 - HB3 GLU 41 - HD3 PRO 397 lone 2 81 - 3 - HB3 GLU 41 - HD3 PRO 97 lone 2 81 - 3 - HB3 GLU 53 - HD3 PRO 397 lone 2 68 - 3 - 4.7/712=1 HB3 GLU 53 - HD3 PRO 97 lone 2 68 - 3 - 4.7/712=1 HG2 GLN 91 - HD3 PRO 397 lone 1 81 - 1 - HG2 GLN 91 - HD3 PRO 97 lone 1 81 - 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 80 92 - 87 - 1.8/3389=12, 2.3/1110=12...(33) HB3 PRO 58 - HD3 PRO 397 OK 29 97 - 30 - 2141/1.8=2, 3387/2.3=2...(12) HB3 PRO 58 - HD3 PRO 97 OK 28 97 - 29 - 2141/1.8=2, 3.0/1108=2...(12) HG3 PRO 98 - HD3 PRO 397 OK 27 89 - 30 - 2.3/1108=4, 4.6/1115=4...(12) HB2 PRO 112 - HD3 PRO 397 OK 26 95 - 28 - 2.3/3378=3, 3387/2.3=2...(15) HB2 PRO 112 - HD3 PRO 97 OK 26 95 - 28 - 2.3/3378=3, 3387/2.3=2...(15) HG3 PRO 98 - HD3 PRO 97 OK 18 89 - 20 - 3403/3.6=5, ~3399=2...(7) HB2 GLN 101 - HD3 PRO 397 poor 8 63 - 14 - 4062/4.8=3, 4060/4.8=3...(4) HB2 GLN 101 - HD3 PRO 97 poor 8 63 - 13 - 4062/4.7=3, 4060/4.7=3...(4) HB3 PRO 38 - HD3 PRO 397 lone 7 100 - 7 - HB3 PRO 38 - HD3 PRO 97 lone 6 100 - 6 - QB GLN 105 - HD3 PRO 397 lone 6 97 - 6 - 3600/4.8=1, 8178/4.8=1 QB GLN 105 - HD3 PRO 97 lone 6 97 - 6 - 3600/4.7=1, 8178/4.7=1 QG PRO 126 - HD3 PRO 397 lone 5 89 - 6 - QG PRO 126 - HD3 PRO 97 lone 5 89 - 6 - HG3 PRO 40 - HD3 PRO 397 lone 5 68 - 7 - HG3 PRO 40 - HD3 PRO 97 lone 5 68 - 7 - HB2 GLU 125 - HD3 PRO 397 lone 3 68 - 5 - HB2 GLU 125 - HD3 PRO 97 lone 3 68 - 5 - HG2 PRO 109 - HD3 PRO 397 lone 3 81 - 4 - QB GLN 59 - HD3 PRO 397 lone 3 71 - 5 - 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 - QB GLN 59 - HD3 PRO 97 lone 3 71 - 4 - QB PRO 75 - HD3 PRO 397 lone 2 100 - 2 - QB PRO 75 - HD3 PRO 97 lone 2 100 - 2 - 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 93 100 - 93 - 3389=16, 3388/3.0=14...(37) HG2 PRO 58 - HD3 PRO 397 OK 22 81 - 28 - 2.3/3379=2, 2.3/1108=2...(13) HG2 PRO 58 - HD3 PRO 97 OK 22 81 - 27 - 2.3/3379=2, 2.3/1108=2...(13) QG GLU 54 - HD3 PRO 397 OK 15 87 - 18 - 2191/3421=2, ~102=1...(9) QG GLU 54 - HD3 PRO 97 OK 15 87 - 18 - 2191/3421=1, ~102=1...(9) HB VAL 119 - HD3 PRO 397 poor 10 96 - 10 - ~1758=3 HB VAL 119 - HD3 PRO 97 poor 10 96 - 10 - ~1758=3 HG2 PRO 40 - HD3 PRO 397 lone 8 92 - 9 - HG2 PRO 40 - HD3 PRO 97 lone 8 92 - 8 - HB2 PRO 38 - HD3 PRO 397 lone 7 92 - 8 - QB GLN 107 - HD3 PRO 97 lone 7 89 - 8 - 3.3/530=2, 3.8/505=1 HB2 PRO 38 - HD3 PRO 97 lone 7 92 - 8 - QB GLN 107 - HD3 PRO 397 lone 7 89 - 8 - 3.3/530=2, 3.8/505=1 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 97 lone 5 100 - 5 - HB2 GLN 64 - HD3 PRO 397 lone 5 100 - 5 - QG GLU 125 - HD3 PRO 397 lone 4 78 - 5 - QG GLU 125 - HD3 PRO 97 lone 4 78 - 5 - HB2 PRO 126 - HD3 PRO 397 lone 3 57 - 6 - HB2 PRO 126 - HD3 PRO 97 lone 3 57 - 6 - HG3 GLU 85 - HD3 PRO 97 lone 3 76 - 4 - 3030/4.7=1, 1389/3.8=1 HG3 GLU 85 - HD3 PRO 397 lone 3 76 - 4 - 3030/4.8=1, 1389/3.8=1 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 1 100 - 1 - HG3 GLU 76 - HD3 PRO 97 lone 1 100 - 1 - HG3 GLU 67 - HD3 PRO 97 lone 1 63 - 1 - HG3 GLU 67 - HD3 PRO 397 lone 1 63 - 1 - 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...(47) HB2 CYS 69 - HD3 PRO 397 OK 13 96 - 13 - 2546/1.8=3, ~2541=2...(5) HB2 CYS 69 - HD3 PRO 97 OK 12 96 - 13 - 2546/1.8=3, ~2541=2, 3388/2.3=1 HG2 MET 83 - HD3 PRO 397 OK 11 99 - 11 - 1116/3.6=1, 3388/2.3=1 HG2 MET 83 - HD3 PRO 97 OK 11 99 - 11 - 1116/3.6=1, 3388/2.3=1 HB3 PHE 50 - HD3 PRO 397 lone 4 71 - 6 - ~275=1 HB3 PHE 50 - HD3 PRO 97 lone 4 71 - 6 - ~275=1 HD3 ARG 44 - HD3 PRO 397 lone 4 85 - 4 - HD3 ARG 44 - HD3 PRO 97 lone 4 85 - 4 - Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.00 A): 4 out of 8 assignments used, quality = 0.91: QB TYR 52 + HD3 PRO 397 OK 66 89 - 74 - 2.1/3421=21, ~3426=16...(15) QB TYR 52 + HD3 PRO 97 OK 63 89 - 71 - 2.1/3421=20, ~3426=15...(16) HD3 ARG 78 + HD3 PRO 397 OK 16 100 - 16 - 3343/3.8=4, 2810/3.6=3...(4) HD3 ARG 78 + HD3 PRO 97 OK 15 100 - 15 - 3343/3.8=4, 2810/3.6=3...(4) HB3 TRP 72 - HD3 PRO 397 lone 6 100 - 6 - 3343/3.8=1, 8179/4.8=1 HB3 TRP 72 - HD3 PRO 97 lone 6 100 - 6 - 3343/3.8=1, 8179/4.7=1 HB2 ASP 37 - HD3 PRO 397 lone 4 71 - 6 - ~1484=3 HB2 ASP 37 - HD3 PRO 97 lone 4 71 - 6 - ~1484=3 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 70 99 - 71 - 3.7/3414=11, 3408/2.3=10...(25) HA2 GLY 39 - HD3 PRO 397 OK 19 100 - 19 - 1500/3.6=7, 3408/2.3=3...(6) HA2 GLY 39 - HD3 PRO 97 OK 19 100 - 19 - 1500/3.6=7, 3408/2.3=3...(6) HA ALA 43 - HD3 PRO 397 OK 13 97 - 13 - 1580=3, 3.0/694=2...(5) HA ALA 43 - HD3 PRO 97 OK 12 97 - 13 - 1580=3, 3.0/694=2...(5) HA ALA 42 - HD3 PRO 397 lone 9 100 - 9 - 3.6/694=2, 1580=2, 2.1/1797=2 HA ALA 42 - HD3 PRO 97 lone 8 100 - 8 - 3.6/694=2, 1580=2, 2.1/1797=2 HA LEU 68 - HD3 PRO 397 lone 7 98 - 7 - HA LEU 68 - HD3 PRO 97 lone 7 98 - 7 - HA GLU 85 - HD3 PRO 397 lone 5 92 - 5 - 3032/4.8=1 HA GLU 85 - HD3 PRO 97 lone 4 92 - 5 - 3032/4.7=1 HA GLU 114 - HD3 PRO 397 lone 3 60 - 6 - HA GLU 114 - HD3 PRO 97 lone 3 60 - 6 - HA GLU 90 - HD3 PRO 397 lone 1 81 - 1 - HA GLU 90 - HD3 PRO 97 lone 1 81 - 1 - 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 78 100 - 79 - 3370/3.0=14, 3400/3.0=13...(28) Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 5 out of 20 assignments used, quality = 0.99: QG2 ILE 100 + HG2 PRO 397 OK 65 100 - 65 - 1614/2.3=7, 3.0/2726=6...(30) QG2 ILE 100 + HG2 PRO 97 OK 64 100 - 64 - 1614/2.3=7, 3.0/2726=7...(30) HB3 LEU 96 + HG2 PRO 397 OK 59 90 - 66 - 3.1/3411=9, 3.0/3408=8...(27) QD1 ILE 100 + HG2 PRO 397 OK 47 73 - 64 - 2726=8, 2.1/3386=8...(31) QD1 ILE 100 + HG2 PRO 97 OK 47 73 - 64 - 2726=8, 2.1/3386=8...(30) HB3 LEU 96 - HG2 PRO 97 OK 42 90 - 47 - 3.1/3411=8, ~3413=6...(17) QD2 LEU 86 - HG2 PRO 397 lone 8 93 - 8 - 3052=1, 2.1/3057=1 QD2 LEU 86 - HG2 PRO 97 lone 8 93 - 8 - 3052=1, 2.1/3057=1 QG1 VAL 88 - HG2 PRO 397 lone 7 100 - 7 - 3374/2.3=1 QD2 LEU 118 - HG2 PRO 397 lone 7 97 - 7 - 3933=2, 3938/2.3=1, 2.1/3935=1 QG1 VAL 88 - HG2 PRO 97 lone 7 100 - 7 - 3374/2.3=1 QD2 LEU 118 - HG2 PRO 97 lone 7 97 - 7 - 3933=2, 3938/2.3=1, 2.1/3935=1 QG1 VAL 77 - HG2 PRO 397 lone 4 100 - 4 - QG1 VAL 77 - HG2 PRO 97 lone 4 100 - 4 - QD1 LEU 118 - HG2 PRO 397 lone 4 63 - 6 - 2.1/3933=1 QD1 LEU 118 - HG2 PRO 97 lone 4 63 - 6 - 2.1/3933=1 QG2 VAL 77 - HG2 PRO 397 lone 3 87 - 4 - QG2 VAL 77 - HG2 PRO 97 lone 3 87 - 4 - ?HB3 LEU 73 - HG2 PRO 397 lone 1 100 - 1 - ?HB3 LEU 73 - HG2 PRO 97 lone 1 100 - 1 - Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 3 out of 14 assignments used, quality = 0.96: HG12 ILE 100 + HG2 PRO 397 OK 71 99 - 72 - 3375/2.3=11, 2.1/2726=9...(27) HG12 ILE 100 + HG2 PRO 97 OK 71 99 - 72 - 3375/2.3=11, 2.1/2726=10...(27) HB2 LEU 96 + HG2 PRO 397 OK 49 65 - 74 - 3.1/3411=12, 3.0/3408=10...(29) HB2 LEU 96 - HG2 PRO 97 OK 35 65 - 54 - 3.1/3411=10, ~3413=8...(17) HB3 LEU 122 - HG2 PRO 397 lone 8 100 - 8 - 3375/2.3=1, ~4007=1, 3377/2.3=1 HB3 LEU 122 - HG2 PRO 97 lone 7 100 - 7 - 3375/2.3=1, ~4007=1, 3377/2.3=1 QG ARG 66 - HG2 PRO 397 lone 5 83 - 6 - 3375/2.3=1 QG ARG 66 - HG2 PRO 97 lone 5 83 - 6 - 3375/2.3=1 QB ALA 63 - HG2 PRO 397 lone 3 78 - 4 - 3.5/909=1 QB ALA 63 - HG2 PRO 97 lone 3 78 - 4 - 3.5/909=1 QG ARG 74 - HG2 PRO 397 lone 2 92 - 3 - QG ARG 74 - HG2 PRO 97 lone 2 92 - 3 - ?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 50 98 - 51 - 2.3/3388=7, 3392/2.3=5...(26) HG3 PRO 98 - HG2 PRO 397 OK 13 97 - 14 - 4.6/3409=3, 2.3/3407=2...(5) HB2 PRO 112 - HG2 PRO 397 OK 12 99 - 12 - 1073=1 HB2 PRO 112 - HG2 PRO 97 OK 11 99 - 12 - 1073=1 HB3 PRO 58 - HG2 PRO 397 poor 10 90 - 11 - HB3 PRO 58 - HG2 PRO 97 poor 9 90 - 10 - HG3 PRO 98 - HG2 PRO 97 lone 8 97 - 8 - 3403/3.8=2, ~3399=1, ~3398=1 HB3 PRO 38 - HG2 PRO 397 lone 4 97 - 4 - HB3 PRO 38 - HG2 PRO 97 lone 4 97 - 4 - HG3 PRO 40 - HG2 PRO 397 lone 3 83 - 4 - HG3 PRO 40 - HG2 PRO 97 lone 3 83 - 4 - QG PRO 126 - HG2 PRO 397 lone 2 76 - 2 - QG PRO 126 - HG2 PRO 97 lone 2 76 - 2 - QB GLN 105 - HG2 PRO 397 lone 1 100 - 1 - QB GLN 105 - HG2 PRO 97 lone 1 100 - 1 - QB GLN 59 - HG2 PRO 397 lone 1 85 - 2 - QB GLU 114 - HG2 PRO 397 lone 1 76 - 2 - QB GLU 114 - HG2 PRO 97 lone 1 76 - 2 - QB GLN 59 - HG2 PRO 97 lone 1 85 - 1 - HG2 PRO 109 - HG2 PRO 397 lone 1 92 - 1 - HG2 PRO 109 - HG2 PRO 97 lone 1 92 - 1 - QB PRO 75 - HG2 PRO 397 lone 0 100 - 0 - QB PRO 75 - HG2 PRO 97 lone 0 100 - 0 - 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=15...(39) HB2 CYS 69 - HG2 PRO 397 lone 5 85 - 6 - HB2 CYS 69 - HG2 PRO 97 lone 5 85 - 6 - HG2 MET 83 - HG2 PRO 397 lone 5 95 - 5 - HG2 MET 83 - HG2 PRO 97 lone 4 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, 1110/2.3=12...(35) HA LEU 73 - HG2 PRO 397 OK 17 100 - 17 - 1110/2.3=2, 3373/2.3=2...(7) HA LEU 73 - HG2 PRO 97 OK 16 100 - 16 - 1110/2.3=2, 3373/2.3=2...(7) QD ARG 103 - HG2 PRO 397 lone 9 95 - 9 - 1110/2.3=1, 3397/2.3=1 QD ARG 103 - HG2 PRO 97 lone 8 95 - 9 - 1110/2.3=1 HD2 ARG 70 - HG2 PRO 397 lone 6 100 - 6 - QD ARG 124 - HG2 PRO 397 lone 6 97 - 6 - HD2 ARG 70 - HG2 PRO 97 lone 5 100 - 5 - QD ARG 124 - HG2 PRO 97 lone 5 97 - 5 - HB2 PHE 50 - HG2 PRO 397 lone 4 63 - 7 - 2.4/275=1 HB2 PHE 50 - HG2 PRO 97 lone 4 63 - 6 - 2.4/275=1 QD ARG 46 - HG2 PRO 397 lone 3 76 - 3 - QD ARG 46 - HG2 PRO 97 lone 2 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...(39) HG2 PRO 58 - HB2 PRO 397 OK 13 81 - 17 - 2.3/3392=1, 3380/3.0=1 HG2 PRO 58 - HB2 PRO 97 OK 13 81 - 16 - 2.3/3392=1, 3380/3.0=1 QG GLU 54 - HB2 PRO 397 lone 8 87 - 10 - 2189/1.8=1, 2.1/3391=1 QG GLU 54 - HB2 PRO 97 lone 8 87 - 9 - 2189/1.8=1, 2.1/3391=1 HG2 PRO 40 - HB2 PRO 397 lone 7 92 - 7 - ~3447=1 HG2 PRO 40 - HB2 PRO 97 lone 6 92 - 7 - ~3447=1 HB2 PRO 38 - HB2 PRO 397 lone 6 92 - 7 - HB2 PRO 38 - HB2 PRO 97 lone 6 92 - 6 - QG GLU 125 - HB2 PRO 397 lone 5 78 - 6 - 4.4/3417=4 QG GLU 125 - HB2 PRO 97 lone 5 78 - 6 - 4.4/3417=4 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 GLN 64 - HB2 PRO 97 lone 2 100 - 2 - HB2 GLN 64 - HB2 PRO 397 lone 2 100 - 2 - HB2 PRO 126 - HB2 PRO 397 lone 2 57 - 4 - HB2 PRO 126 - HB2 PRO 97 lone 2 57 - 4 - HG3 GLU 114 - HB2 PRO 397 lone 2 96 - 2 - HG3 GLU 114 - HB2 PRO 97 lone 2 96 - 2 - QB GLN 107 - HB2 PRO 397 lone 2 89 - 2 - QB GLN 107 - HB2 PRO 97 lone 2 89 - 2 - HB2 LEU 89 - HB2 PRO 397 lone 1 90 - 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 - HG3 GLU 85 - HB2 PRO 397 lone 0 76 - 1 - HG3 GLU 85 - HB2 PRO 97 lone 0 76 - 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 75 100 - 75 - 3371=16, 2.3/3370=9...(37) QB GLU 99 - HB2 PRO 397 lone 8 98 - 8 - ~1190=4, 4.0/3416=2 QB GLU 54 - HB2 PRO 397 lone 7 85 - 8 - QB GLU 54 - HB2 PRO 97 lone 6 85 - 8 - HG3 GLN 101 - HB2 PRO 397 lone 6 90 - 7 - ~3518=5 QB GLU 99 - HB2 PRO 97 lone 5 98 - 5 - 4.0/3416=2, ~1190=1 HB2 GLN 101 - HB2 PRO 397 lone 4 83 - 5 - ~3518=3 HG3 GLN 101 - HB2 PRO 97 lone 4 90 - 4 - ~3518=2 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 3 78 - 4 - 3.6/3417=3 HB2 GLU 125 - HB2 PRO 97 lone 3 78 - 4 - 3.6/3417=3 HB2 GLN 101 - HB2 PRO 97 lone 3 83 - 4 - ~3518=2 HG LEU 68 - HB2 PRO 397 lone 1 100 - 1 - HG LEU 68 - HB2 PRO 97 lone 1 100 - 1 - HB2 GLU 113 - HB2 PRO 397 lone 1 83 - 1 - HB2 GLU 113 - HB2 PRO 97 lone 1 83 - 1 - HB2 GLU 41 - HB2 PRO 397 lone 1 92 - 1 - HB2 GLU 41 - HB2 PRO 97 lone 1 92 - 1 - HB2 GLU 81 - HB2 PRO 397 lone 0 76 - 1 - HB2 GLU 81 - HB2 PRO 97 lone 0 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 76 98 - 77 - 2.3/3371=11, 1.8/3388=11...(37) HG3 PRO 98 - HB2 PRO 397 OK 27 97 - 28 - 4.6/3370=5, ~3446=4...(11) HB2 PRO 112 - HB2 PRO 397 OK 15 99 - 16 - 3387/2.3=2, ~3759=2...(5) HB2 PRO 112 - HB2 PRO 97 OK 15 99 - 15 - 3387/2.3=2, ~3759=2...(5) HG3 PRO 98 - HB2 PRO 97 OK 14 97 - 14 - 3403/2.3=4, 2.3/3398=3...(5) HB3 PRO 58 - HB2 PRO 397 OK 13 90 - 14 - 8252/3.8=2, 3387/2.3=1...(4) HB3 PRO 58 - HB2 PRO 97 OK 13 90 - 14 - 8252/3.8=2, 3387/2.3=1...(4) 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 397 lone 4 83 - 5 - HG3 PRO 40 - HB2 PRO 97 lone 4 83 - 5 - QG PRO 126 - HB2 PRO 397 lone 3 76 - 4 - QG PRO 126 - HB2 PRO 97 lone 3 76 - 3 - QB GLN 105 - HB2 PRO 397 lone 2 100 - 2 - QB GLN 105 - HB2 PRO 97 lone 2 100 - 2 - HG2 PRO 109 - HB2 PRO 397 lone 1 92 - 1 - HG2 PRO 109 - HB2 PRO 97 lone 1 92 - 1 - QB GLU 114 - HB2 PRO 397 lone 1 76 - 2 - QB GLU 114 - HB2 PRO 97 lone 1 76 - 2 - QB GLN 59 - HB2 PRO 397 lone 1 85 - 1 - QB GLN 59 - HB2 PRO 97 lone 1 85 - 1 - QB PRO 75 - HB2 PRO 397 lone 1 100 - 1 - QB PRO 75 - HB2 PRO 97 lone 1 100 - 1 - 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 97 OK 62 87 - 71 - 3.2/2727=10, 2.9/3395=10...(27) HB ILE 100 + HB2 PRO 397 OK 62 87 - 71 - 3.2/2727=10, 2.9/3395=10...(27) HG3 PRO 112 + HB2 PRO 397 OK 20 71 - 29 - ~3759=4, ~3771=4...(14) HG3 PRO 112 + HB2 PRO 97 OK 20 71 - 29 - ~3759=4, ~3771=4...(14) HB3 ARG 124 + HB2 PRO 397 OK 11 100 - 11 - 4.3/3417=6 HB3 ARG 124 + HB2 PRO 97 OK 10 100 - 10 - 4.3/3417=6 HG LEU 86 - HB2 PRO 397 lone 8 98 - 8 - ~3057=1, ~3061=1, ~3052=1 HG LEU 86 - HB2 PRO 97 lone 8 98 - 8 - ~3057=1, ~3061=1, ~3052=1 QE MET 83 - HB2 PRO 397 lone 7 76 - 9 - 6.1/3417=2 QE MET 83 - HB2 PRO 97 lone 7 76 - 9 - 6.1/3417=1 QB ARG 48 - HB2 PRO 397 lone 5 93 - 6 - 2.1/3394=2 QB ARG 48 - HB2 PRO 97 lone 5 93 - 5 - 2.1/3394=2 HG2 ARG 78 - HB2 PRO 397 lone 4 63 - 7 - ~2810=1, 2790/2.3=1, ~3382=1 HG2 ARG 78 - HB2 PRO 97 lone 4 63 - 7 - ~2810=1, 2790/2.3=1, ~3382=1 HB3 ARG 74 - HB2 PRO 397 lone 2 100 - 2 - HB3 ARG 74 - HB2 PRO 97 lone 2 100 - 2 - HG LEU 84 - HB2 PRO 397 lone 2 78 - 3 - HG LEU 84 - HB2 PRO 97 lone 2 78 - 2 - HB3 GLU 41 - HB2 PRO 397 lone 2 100 - 2 - HB3 GLU 41 - HB2 PRO 97 lone 2 100 - 2 - HG2 ARG 123 - HB2 PRO 397 lone 2 71 - 3 - HG2 ARG 123 - HB2 PRO 97 lone 2 71 - 3 - HB3 GLU 53 - HB2 PRO 397 lone 2 99 - 2 - HB3 GLU 53 - HB2 PRO 97 lone 2 99 - 2 - HG LEU 87 - HB2 PRO 397 lone 1 96 - 1 - HG LEU 87 - HB2 PRO 97 lone 1 96 - 1 - Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 14 assignments used, low quality = 0.25: HG2 LYS 80 - HB2 PRO 397 OK 13 100 - 13 - 1.8/3395=4, ~2882=3, ~2879=3 HG2 LYS 80 - HB2 PRO 97 OK 13 100 - 13 - 1.8/3395=4, ~2882=3, ~2879=3 QB ALA 43 - HB2 PRO 397 lone 9 89 - 10 - ~694=2, ~1580=2, ~1585=2...(6) QB ALA 43 - HB2 PRO 97 lone 9 89 - 10 - ~694=2, ~1580=2, ~1585=2...(5) QB ALA 95 - HB2 PRO 397 lone 6 93 - 6 - 1715/3.0=2, ~3428=2, 8161/3417=1 QB ALA 95 - HB2 PRO 97 lone 6 93 - 6 - 1715/3.0=3, ~3428=2, 8161/3417=1 QG ARG 48 - HB2 PRO 397 lone 5 99 - 5 - QG ARG 48 - HB2 PRO 97 lone 5 99 - 5 - 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 397 lone 1 97 - 1 - HG LEU 45 - HB2 PRO 97 lone 1 97 - 1 - ?HB3 LEU 73 - HB2 PRO 397 lone 0 45 - 1 - ?HB3 LEU 73 - HB2 PRO 97 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 97 OK 81 100 - 81 - 2.1/2727=16, 2.9/3458=11...(28) HG13 ILE 100 + HB2 PRO 397 OK 81 100 - 81 - 2.1/2727=16, 2.9/3458=11...(28) HG3 LYS 80 - HB2 PRO 397 OK 22 99 - 22 - 1.8/3394=8, 2882/2.3=5...(4) HG3 LYS 80 - HB2 PRO 97 OK 22 99 - 22 - 1.8/3394=8, 2882/2.3=5...(4) ?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 97 OK 75 100 - 75 - 2727=16, 2.1/3395=11...(28) QD1 ILE 100 + HB2 PRO 397 OK 75 100 - 75 - 2727=16, 2.1/3395=11...(28) QG2 ILE 100 + HB2 PRO 97 OK 65 89 - 73 - 3.0/2727=11, 3.2/3395=10...(30) QG2 ILE 100 + HB2 PRO 397 OK 65 89 - 73 - 3.0/2727=11, 3.2/3395=10...(30) QQG VAL 104 - HB2 PRO 97 OK 11 97 - 11 - 681/3.0=2, 3595/2.3=1, ~729=1 QQG VAL 104 - HB2 PRO 397 OK 11 97 - 11 - 681/3.0=2, 3595/2.3=1, ~729=1 QD2 LEU 86 - HB2 PRO 397 lone 10 99 - 10 - 3052/2.3=2, ~3057=1...(4) QD2 LEU 86 - HB2 PRO 97 lone 10 99 - 10 - 3052/2.3=2, ~3057=1...(4) QD1 LEU 122 - HB2 PRO 397 lone 7 93 - 7 - 4007/3.0=2 QD1 LEU 122 - HB2 PRO 97 lone 7 93 - 7 - 4007/3.0=2 QD2 LEU 122 - HB2 PRO 397 lone 6 92 - 7 - ~4007=1, 4008/3.0=1 QD2 LEU 122 - HB2 PRO 97 lone 6 92 - 6 - ~4007=1, 4008/3.0=1 QG2 VAL 77 - HB2 PRO 397 lone 5 100 - 5 - QG2 VAL 77 - HB2 PRO 97 lone 5 100 - 5 - QG1 VAL 88 - HB2 PRO 397 lone 4 73 - 5 - QG1 VAL 88 - HB2 PRO 97 lone 4 73 - 5 - QG1 VAL 77 - HB2 PRO 397 lone 4 83 - 4 - QG1 VAL 77 - HB2 PRO 97 lone 3 83 - 4 - ?HB3 LEU 73 - HB2 PRO 397 lone 1 100 - 1 - ?HB3 LEU 73 - HB2 PRO 97 lone 1 100 - 1 - 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...(46) HA LEU 73 - HB2 PRO 397 OK 20 100 - 20 - 1110/3.0=3, 3389/2.3=3...(7) HA LEU 73 - HB2 PRO 97 OK 20 100 - 19 - 1110/3.0=3, 3389/2.3=3...(7) QD ARG 103 - HB2 PRO 397 OK 13 95 - 13 - 1110/3.0=1, 3389/2.3=1...(4) QD ARG 103 - HB2 PRO 97 OK 12 95 - 13 - 1110/3.0=1, 3389/2.3=1...(4) QD ARG 124 - HB2 PRO 397 lone 8 97 - 8 - 3.1/3393=1, 1115/2.3=1 QD ARG 124 - HB2 PRO 97 lone 8 97 - 8 - 3.1/3393=1, 1115/2.3=1 HD2 ARG 70 - HB2 PRO 397 lone 7 100 - 7 - 1110/3.0=1 HD2 ARG 70 - HB2 PRO 97 lone 7 100 - 7 - QD ARG 46 - HB2 PRO 397 lone 4 76 - 5 - 2.1/3394=1 QD ARG 46 - HB2 PRO 97 lone 4 76 - 5 - 2.1/3394=1 HB2 PHE 50 - HB2 PRO 397 lone 3 63 - 5 - HB2 PHE 50 - HB2 PRO 97 lone 3 63 - 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 90 100 - 90 - 2.3/3388=14, 3384/2.3=14...(38) HD3 PRO 98 + HB2 PRO 97 OK 77 90 - 86 - 3.8=82, 3399/1.8=5...(5) HD3 PRO 98 + HB2 PRO 397 OK 59 90 - 65 - 2.5/3370=15, 3.8/3371=10...(19) HD3 PRO 112 - HB2 PRO 397 OK 23 95 - 24 - 3759/1.8=5, ~3771=3...(7) HD3 PRO 112 - HB2 PRO 97 OK 23 95 - 24 - 3759/1.8=5, ~3771=3...(7) HD3 PRO 58 - HB2 PRO 397 OK 20 100 - 20 - 3407/2.3=2, 1108/3.0=2...(7) HD3 PRO 58 - HB2 PRO 97 OK 20 100 - 20 - 3407/2.3=2, 1108/3.0=2...(7) HA GLU 54 - HB2 PRO 397 OK 14 96 - 14 - 100/1.8=2, 101/2.3=2, 2.5/3391=1 HA GLU 54 - HB2 PRO 97 OK 13 96 - 14 - 100/1.8=2, 101/2.3=2, 2.5/3391=1 HD2 PRO 126 - HB2 PRO 397 lone 10 100 - 10 - 4.7/3417=4 HD2 PRO 126 - HB2 PRO 97 lone 10 100 - 9 - 4.7/3417=4 HA VAL 104 - HB2 PRO 97 lone 7 78 - 9 - HA VAL 104 - HB2 PRO 397 lone 7 78 - 9 - HD2 PRO 40 - HB2 PRO 397 lone 6 68 - 9 - 3447/2.3=2 HD2 PRO 40 - HB2 PRO 97 lone 6 68 - 9 - 3447/2.3=2 HA LYS 80 - HB2 PRO 397 lone 4 60 - 7 - 4.1/3394=3, 4.1/3395=2 HA LYS 80 - HB2 PRO 97 lone 4 60 - 7 - 4.1/3394=3, 4.1/3395=2 HA ARG 66 - HB2 PRO 397 lone 4 85 - 4 - HA ARG 66 - HB2 PRO 97 lone 4 85 - 4 - HA ARG 48 - HB2 PRO 397 lone 3 92 - 4 - 3.4/3394=1 HA ARG 48 - HB2 PRO 97 lone 3 92 - 4 - 3.4/3394=1 HA GLU 113 - HB2 PRO 397 lone 2 81 - 3 - HA GLU 113 - HB2 PRO 97 lone 2 81 - 3 - HA GLU 81 - HB2 PRO 397 lone 2 93 - 2 - HA GLU 81 - HB2 PRO 97 lone 2 93 - 2 - HA2 GLY 110 - HB2 PRO 397 lone 1 100 - 1 - HA2 GLY 110 - HB2 PRO 97 lone 1 100 - 1 - QA GLY 128 - HB2 PRO 397 lone 0 85 - 0 - QA GLY 128 - HB2 PRO 97 lone 0 85 - 0 - 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 91 100 - 91 - 3384/2.3=15, 3.0/3371=14...(40) HD3 PRO 98 + HB3 PRO 97 OK 83 90 - 92 - 3.8=90, 3398/1.8=6...(6) HD3 PRO 98 + HB3 PRO 397 OK 62 90 - 69 - 2.5/3400=15, 3.8/3371=11...(21) HD3 PRO 112 - HB3 PRO 397 OK 24 95 - 26 - 3759=5, 1.8/3771=4...(8) HD3 PRO 112 - HB3 PRO 97 OK 24 95 - 26 - 3759=5, 1.8/3771=4...(8) HD3 PRO 58 - HB3 PRO 397 OK 21 100 - 21 - 3407/2.3=2, 1108/3.0=2...(6) HD3 PRO 58 - HB3 PRO 97 OK 21 100 - 21 - 3407/2.3=2, 1108/3.0=2...(6) HA GLU 54 - HB3 PRO 397 OK 18 96 - 18 - 100=2, 101/2.3=2...(6) HA GLU 54 - HB3 PRO 97 OK 17 96 - 18 - 100=2, 101/2.3=2...(6) HD2 PRO 40 - HB3 PRO 397 poor 7 68 - 10 - 3447/2.3=2, 4.8/645=1 HA VAL 104 - HB3 PRO 397 lone 7 78 - 9 - HA VAL 104 - HB3 PRO 97 lone 7 78 - 9 - HD2 PRO 40 - HB3 PRO 97 lone 7 68 - 10 - 3447/2.3=2, 4.8/645=1 HD2 PRO 126 - HB3 PRO 397 lone 6 100 - 6 - 3447/2.3=1 HD2 PRO 126 - HB3 PRO 97 lone 6 100 - 6 - 3447/2.3=1 HA GLU 113 - HB3 PRO 397 lone 4 81 - 5 - HA GLU 113 - HB3 PRO 97 lone 4 81 - 5 - HA ARG 66 - HB3 PRO 397 lone 4 85 - 4 - HA ARG 66 - HB3 PRO 97 lone 3 85 - 4 - HA ARG 48 - HB3 PRO 397 lone 3 92 - 3 - HA ARG 48 - HB3 PRO 97 lone 3 92 - 3 - HA2 GLY 110 - HB3 PRO 397 lone 2 100 - 2 - HA2 GLY 110 - HB3 PRO 97 lone 2 100 - 2 - HA GLU 81 - HB3 PRO 397 lone 1 93 - 1 - HA LYS 80 - HB3 PRO 397 lone 1 60 - 2 - HA GLU 81 - HB3 PRO 97 lone 1 93 - 1 - HA LYS 80 - HB3 PRO 97 lone 1 60 - 2 - QA GLY 128 - HB3 PRO 397 lone 0 85 - 1 - QA GLY 128 - HB3 PRO 97 lone 0 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 88 100 - 88 - 3370/1.8=19, 2.3/3371=16...(33) Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 2 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 91 100 - 91 - 3388/1.8=16, 3371/2.3=16...(39) HB2 PRO 97 - HG3 PRO 398 OK 41 99 - 41 - 3370/4.6=9, ~3446=7...(15) HB2 PRO 97 - HG3 PRO 98 OK 21 99 - 21 - 2.3/3403=6, 3398/2.3=5...(6) HG2 MET 83 - HG2 PRO 409 OK 12 93 - 13 - 692/2.3=3, ~691=2...(6) HG2 MET 83 - HG2 PRO 109 OK 12 93 - 13 - 692/2.3=3, ~691=2...(6) HB2 CYS 69 - HG3 PRO 397 lone 6 85 - 7 - 2546/2.3=1 HB2 CYS 69 - HG3 PRO 97 lone 6 85 - 6 - 2546/2.3=1 HG2 MET 83 - HG3 PRO 397 lone 5 95 - 6 - HG2 MET 83 - HG3 PRO 97 lone 5 95 - 5 - HB2 PRO 97 - HG2 PRO 409 lone 2 99 - 2 - HB2 PRO 97 - HG2 PRO 109 lone 2 99 - 2 - HD3 ARG 44 - HG2 PRO 409 lone 2 66 - 3 - HD3 ARG 44 - HG2 PRO 109 lone 2 66 - 2 - HB2 CYS 69 - HG2 PRO 409 lone 2 83 - 2 - HB2 CYS 69 - HG2 PRO 109 lone 2 83 - 2 - HD3 ARG 44 - HG3 PRO 397 lone 1 68 - 2 - HD3 ARG 44 - HG3 PRO 97 lone 1 68 - 2 - HB2 CYS 69 - HG3 PRO 398 lone 1 81 - 2 - HB2 CYS 69 - HG3 PRO 98 lone 1 81 - 1 - HG2 MET 83 - HG3 PRO 398 lone 1 91 - 1 - HG2 MET 83 - HG3 PRO 98 lone 1 91 - 1 - HD3 ARG 44 - HG3 PRO 398 lone 1 65 - 1 - HD3 ARG 44 - HG3 PRO 98 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 - 3389/1.8=12, 1110/2.3=12...(32) HD3 PRO 97 - HG3 PRO 398 OK 29 98 - 30 - 1108/2.3=4, 3.0/3401=4...(12) HD2 ARG 70 - HG2 PRO 409 OK 20 96 - 21 - 2578/2.3=2, 2577/1.8=2...(10) HD2 ARG 70 - HG2 PRO 109 OK 20 96 - 21 - 2578/2.3=2, 2577/1.8=2...(10) HD3 PRO 97 - HG3 PRO 98 OK 20 98 - 20 - 3.6/3403=5, ~3399=2...(7) HA LEU 73 - HG3 PRO 397 OK 15 100 - 15 - 1110/2.3=2, 3389/1.8=2...(6) HA LEU 73 - HG3 PRO 97 OK 14 100 - 14 - 1110/2.3=2, 3389/1.8=2...(6) HA LEU 73 - HG2 PRO 409 OK 12 99 - 12 - ~319=3, ~1905=1 HA LEU 73 - HG2 PRO 109 OK 12 99 - 12 - ~319=3, ~1905=1 QD ARG 103 - HG3 PRO 397 lone 8 99 - 8 - 1110/2.3=1, 3389/1.8=1 QD ARG 103 - HG3 PRO 97 lone 8 99 - 8 - 1110/2.3=1, 3389/1.8=1 QD ARG 124 - HG3 PRO 397 lone 5 89 - 6 - HD2 ARG 70 - HG3 PRO 397 lone 5 97 - 5 - QD ARG 124 - HG3 PRO 97 lone 5 89 - 5 - HD2 ARG 70 - HG3 PRO 97 lone 5 97 - 5 - HD3 PRO 97 - HG2 PRO 409 lone 4 99 - 4 - HD3 PRO 97 - HG2 PRO 109 lone 4 99 - 4 - HB2 PHE 50 - HG3 PRO 397 lone 3 81 - 4 - HB2 PHE 50 - HG3 PRO 97 lone 3 81 - 4 - QD ARG 46 - HG3 PRO 397 lone 3 90 - 3 - QD ARG 103 - HG3 PRO 398 lone 3 97 - 3 - QD ARG 46 - HG3 PRO 97 lone 3 90 - 3 - QD ARG 103 - HG3 PRO 98 lone 3 97 - 3 - HA LEU 73 - HG3 PRO 398 lone 2 98 - 2 - HA LEU 73 - HG3 PRO 98 lone 2 98 - 2 - QD ARG 103 - HG2 PRO 109 lone 2 98 - 2 - QD ARG 103 - HG2 PRO 409 lone 2 98 - 2 - HB2 PHE 50 - HG2 PRO 409 lone 1 79 - 2 - HD2 ARG 70 - HG3 PRO 398 lone 1 95 - 1 - HB2 PHE 50 - HG2 PRO 109 lone 1 79 - 2 - HD2 ARG 70 - HG3 PRO 98 lone 1 95 - 1 - QD ARG 124 - HG3 PRO 398 lone 1 85 - 1 - QD ARG 124 - HG3 PRO 98 lone 1 85 - 1 - QD ARG 124 - HG2 PRO 409 lone 1 87 - 1 - QD ARG 124 - HG2 PRO 109 lone 1 87 - 1 - HB2 PHE 50 - HG3 PRO 398 lone 1 77 - 1 - HB2 PHE 50 - HG3 PRO 98 lone 1 77 - 1 - QD ARG 46 - HG3 PRO 398 lone 1 87 - 1 - QD ARG 46 - HG3 PRO 98 lone 1 87 - 1 - QD ARG 46 - HG2 PRO 109 lone 0 89 - 0 - QD ARG 46 - HG2 PRO 409 lone 0 89 - 0 - 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 88 100 - 88 - 3370/2.3=20, 3400/2.3=19...(24) HA PRO 97 + HG3 PRO 98 OK 83 98 - 84 - 4.6=80, 4.5/1082=7...(8) HA PRO 97 + HG3 PRO 398 OK 58 98 - 59 - 3446/2.3=17, 3447/2.3=13...(15) HA PRO 97 - HG2 PRO 409 lone 4 99 - 4 - 4.5/1082=1 HA PRO 97 - HG2 PRO 109 lone 4 99 - 3 - 4.5/1082=1 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 78 100 - 78 - 1110/2.3=9, 2.3/3387=8...(31) HD3 PRO 98 + HG3 PRO 397 OK 49 90 - 54 - ~3409=7, ~3370=6...(20) HD3 PRO 98 - HG3 PRO 398 OK 34 87 - 39 - ~409=6, ~413=6, ~3446=5...(13) HD2 PRO 97 - HG3 PRO 398 OK 25 99 - 25 - 3384/4.6=6, 3.0/3401=3...(12) HA2 GLY 110 - HG2 PRO 409 OK 22 99 - 22 - 3711/3.8=6, 3714/2.3=2...(10) HD3 PRO 58 - HG3 PRO 398 OK 22 98 - 23 - 2153=2, ~996=2...(8) HD3 PRO 58 - HG3 PRO 98 OK 22 98 - 22 - 2153=2, ~996=2...(8) HD3 PRO 58 - HG3 PRO 397 OK 20 100 - 21 - 3407/1.8=2, 2153=2...(7) HD3 PRO 112 - HG3 PRO 397 OK 20 95 - 22 - 3759/2.3=4, ~3771=2...(9) HD3 PRO 112 - HG3 PRO 97 OK 20 95 - 22 - 3759/2.3=4, ~3771=2...(8) HD3 PRO 58 - HG3 PRO 97 OK 20 100 - 20 - 3407/1.8=2, 2153=2...(7) HA2 GLY 110 - HG2 PRO 109 OK 20 99 - 20 - 3711/3.8=6, ~1255=3...(8) HD2 PRO 97 - HG3 PRO 98 OK 15 99 - 15 - 3.6/3403=4, ~3399=2...(6) HD3 PRO 98 - HG3 PRO 97 OK 14 90 - 16 - 3399/2.3=4, 3398/2.3=4 HD3 PRO 112 - HG2 PRO 409 OK 13 93 - 14 - ~3679=2, ~3673=2...(5) HD3 PRO 112 - HG2 PRO 109 OK 13 93 - 14 - ~3679=2, ~3673=2...(5) HA GLU 54 - HG3 PRO 397 OK 12 96 - 13 - 101/1.8=2, 100/2.3=2 HA GLU 54 - HG3 PRO 97 OK 12 96 - 13 - 101/1.8=2, 100/2.3=2 HA VAL 104 - HG2 PRO 109 OK 12 76 - 16 - ~3597=2, 2.3/3595=2...(7) HA VAL 104 - HG2 PRO 409 OK 12 76 - 15 - ~3597=2, 2.3/3595=2...(7) HA VAL 104 - HG3 PRO 98 poor 10 75 - 13 - 2.3/3595=2, ~3596=1...(5) HA VAL 104 - HG3 PRO 398 poor 10 75 - 13 - 2.3/3595=2, ~3596=1...(5) HA VAL 104 - HG3 PRO 97 lone 7 78 - 9 - HA VAL 104 - HG3 PRO 397 lone 7 78 - 9 - HD2 PRO 40 - HG3 PRO 397 lone 6 68 - 9 - 3447/3.8=1, 3.7/1503=1 HD2 PRO 40 - HG3 PRO 97 lone 6 68 - 8 - 3447/3.8=1, 3.7/1503=1 HD2 PRO 40 - HG3 PRO 398 lone 5 65 - 8 - 3447/4.6=1, 3.7/1503=1, ~1548=1 HD2 PRO 40 - HG3 PRO 98 lone 5 65 - 8 - 3.7/1503=1 HD2 PRO 126 - HG3 PRO 397 lone 4 100 - 4 - HD2 PRO 126 - HG3 PRO 97 lone 4 100 - 4 - HA LYS 80 - HG2 PRO 409 lone 4 58 - 7 - 4.4/2879=2, 6.5/2873=1 HA LYS 80 - HG2 PRO 109 lone 4 58 - 7 - 4.4/2879=2, 6.5/2873=1 HA GLU 113 - HG2 PRO 109 lone 4 79 - 5 - HA GLU 113 - HG2 PRO 409 lone 4 79 - 5 - ~3694=1 HD3 PRO 98 - HG2 PRO 409 lone 4 89 - 4 - HD3 PRO 98 - HG2 PRO 109 lone 4 89 - 4 - HD2 PRO 97 - HG2 PRO 409 lone 3 99 - 3 - HA ARG 66 - HG3 PRO 397 lone 3 85 - 4 - HD2 PRO 97 - HG2 PRO 109 lone 3 99 - 3 - HA ARG 66 - HG3 PRO 97 lone 3 85 - 4 - HA GLU 54 - HG3 PRO 398 lone 3 93 - 3 - HA GLU 54 - HG3 PRO 98 lone 3 93 - 3 - HA LYS 80 - HG3 PRO 397 lone 3 60 - 5 - 4.4/2879=2 HA LYS 80 - HG3 PRO 97 lone 3 60 - 4 - 4.4/2879=2 HA GLU 113 - HG3 PRO 397 lone 2 81 - 3 - HA GLU 113 - HG3 PRO 97 lone 2 81 - 3 - HA ARG 48 - HG3 PRO 397 lone 2 92 - 3 - HA ARG 48 - HG3 PRO 97 lone 2 92 - 3 - HD3 PRO 112 - HG3 PRO 398 lone 2 91 - 3 - HD3 PRO 112 - HG3 PRO 98 lone 2 91 - 3 - HA GLU 81 - HG3 PRO 98 lone 2 90 - 2 - HA GLU 81 - HG3 PRO 398 lone 2 90 - 2 - HD2 PRO 126 - HG3 PRO 398 lone 2 98 - 2 - HD2 PRO 126 - HG3 PRO 98 lone 2 98 - 2 - HA2 GLY 110 - HG3 PRO 397 lone 2 100 - 2 - HA2 GLY 110 - HG3 PRO 97 lone 2 100 - 2 - HD2 PRO 126 - HG2 PRO 409 lone 1 99 - 1 - HD2 PRO 126 - HG2 PRO 109 lone 1 99 - 1 - HD3 PRO 58 - HG2 PRO 409 lone 1 99 - 1 - HD3 PRO 58 - HG2 PRO 109 lone 1 99 - 1 - HA2 GLY 110 - HG3 PRO 398 lone 1 99 - 1 - HA2 GLY 110 - HG3 PRO 98 lone 1 99 - 1 - HA GLU 81 - HG2 PRO 109 lone 1 92 - 1 - HA GLU 81 - HG2 PRO 409 lone 1 92 - 1 - HA ARG 66 - HG2 PRO 409 lone 1 83 - 1 - HA ARG 66 - HG2 PRO 109 lone 1 83 - 1 - HA ARG 48 - HG3 PRO 398 lone 1 89 - 1 - HA GLU 81 - HG3 PRO 397 lone 1 93 - 1 - HA ARG 48 - HG3 PRO 98 lone 1 89 - 1 - HA GLU 81 - HG3 PRO 97 lone 1 93 - 1 - HA GLU 113 - HG3 PRO 98 lone 1 77 - 1 - HA GLU 113 - HG3 PRO 398 lone 1 77 - 1 - HA ARG 66 - HG3 PRO 398 lone 1 81 - 1 - HA ARG 66 - HG3 PRO 98 lone 1 81 - 1 - QA GLY 128 - HG2 PRO 409 lone 1 83 - 1 - HA GLU 54 - HG2 PRO 409 lone 1 94 - 1 - HA GLU 54 - HG2 PRO 109 lone 1 94 - 1 - QA GLY 128 - HG2 PRO 109 lone 1 83 - 1 - HA ARG 48 - HG2 PRO 409 lone 1 90 - 1 - HA ARG 48 - HG2 PRO 109 lone 1 90 - 1 - HD2 PRO 40 - HG2 PRO 409 lone 1 66 - 1 - HD2 PRO 40 - HG2 PRO 109 lone 1 66 - 1 - HA LYS 80 - HG3 PRO 398 lone 0 57 - 1 - HA LYS 80 - HG3 PRO 98 lone 0 57 - 1 - QA GLY 128 - HG3 PRO 397 lone 0 85 - 0 - QA GLY 128 - HG3 PRO 97 lone 0 85 - 0 - QA GLY 128 - HG3 PRO 398 lone 0 81 - 0 - QA GLY 128 - HG3 PRO 98 lone 0 81 - 0 - Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.22 A): 5 out of 60 assignments used, quality = 0.96: QG2 ILE 100 + HG3 PRO 97 OK 56 100 - 56 - 1614/2.3=5, 3385/1.8=5...(30) QG2 ILE 100 + HG3 PRO 397 OK 56 100 - 56 - 1614/2.3=5, 3385/1.8=5...(30) HB3 LEU 96 + HG3 PRO 397 OK 49 90 - 54 - ~3411=5, 3.1/3410=5...(26) QD1 ILE 100 + HG3 PRO 97 OK 38 73 - 52 - 2728/2.3=6, 2726/1.8=6...(26) QD1 ILE 100 + HG3 PRO 397 OK 38 73 - 52 - 2728/2.3=5, 2726/1.8=5...(26) QD2 LEU 118 - HG2 PRO 409 OK 35 95 - 38 - 3939/2.3=6, ~3940=5...(14) QD2 LEU 118 - HG2 PRO 109 OK 35 95 - 37 - 3939/2.3=6, ~3940=5...(14) HB3 LEU 96 - HG3 PRO 97 OK 35 90 - 38 - ~3413=5, ~3414=5...(16) QD1 LEU 118 - HG2 PRO 409 OK 22 61 - 37 - 3940/2.3=6, ~3939=4...(15) QD1 LEU 118 - HG2 PRO 109 OK 22 61 - 36 - 3940/2.3=6, ~3939=4...(15) QG1 VAL 77 - HG2 PRO 409 OK 13 99 - 13 - 3681/1.8=2, 3685/2.3=2...(5) QG1 VAL 77 - HG2 PRO 109 OK 13 99 - 13 - 3681/1.8=2, 3685/2.3=2...(5) QG2 VAL 77 - HG2 PRO 409 OK 11 85 - 13 - 1730/1.8=2, 1731/2.3=1...(5) QG2 VAL 77 - HG2 PRO 109 OK 11 85 - 13 - 1730/1.8=2, 1731/2.3=1...(5) QD2 LEU 86 - HG2 PRO 109 lone 8 92 - 9 - ~3062=2, 3689/2.3=1 QD2 LEU 86 - HG2 PRO 409 lone 8 92 - 9 - ~3062=2, 3689/2.3=1 QG1 VAL 88 - HG2 PRO 409 lone 7 99 - 7 - 3685/2.3=1 QG1 VAL 88 - HG2 PRO 109 lone 7 99 - 7 - 3685/2.3=1 HB3 LEU 96 - HG2 PRO 409 lone 6 89 - 7 - HB3 LEU 96 - HG2 PRO 109 lone 6 89 - 6 - QD2 LEU 86 - HG3 PRO 397 lone 5 93 - 6 - 3052/1.8=1 QD2 LEU 86 - HG3 PRO 97 lone 5 93 - 6 - 3052/1.8=1 QD2 LEU 118 - HG3 PRO 397 lone 5 97 - 5 - 3933/1.8=1 QD2 LEU 118 - HG3 PRO 97 lone 5 97 - 5 - 3933/1.8=1 QG2 ILE 100 - HG3 PRO 398 lone 5 98 - 5 - 3449/3.8=1 ?HB3 LEU 73 - HG2 PRO 409 lone 5 99 - 5 - QG2 ILE 100 - HG3 PRO 98 lone 5 98 - 5 - 3449/3.8=1 ?HB3 LEU 73 - HG2 PRO 109 lone 5 99 - 5 - QG1 VAL 88 - HG3 PRO 397 lone 5 100 - 5 - QG2 ILE 100 - HG2 PRO 409 lone 4 99 - 4 - QG2 ILE 100 - HG2 PRO 109 lone 4 99 - 4 - QG1 VAL 88 - HG3 PRO 97 lone 4 100 - 4 - HB3 LEU 96 - HG3 PRO 398 lone 4 87 - 4 - HB3 LEU 96 - HG3 PRO 98 lone 3 87 - 4 - QG1 VAL 77 - HG3 PRO 397 lone 3 100 - 3 - QD1 LEU 118 - HG3 PRO 397 lone 3 63 - 5 - QD1 LEU 118 - HG3 PRO 97 lone 3 63 - 4 - QG1 VAL 77 - HG3 PRO 97 lone 3 100 - 3 - QD1 ILE 100 - HG3 PRO 398 lone 3 70 - 4 - QD1 ILE 100 - HG3 PRO 98 lone 3 70 - 4 - QG2 VAL 77 - HG3 PRO 397 lone 2 87 - 3 - QG2 VAL 77 - HG3 PRO 97 lone 2 87 - 3 - QG1 VAL 77 - HG3 PRO 398 lone 2 99 - 2 - QG1 VAL 77 - HG3 PRO 98 lone 2 99 - 2 - QD1 ILE 100 - HG2 PRO 409 lone 2 71 - 3 - QD1 ILE 100 - HG2 PRO 109 lone 2 71 - 2 - QG1 VAL 88 - HG3 PRO 398 lone 2 98 - 2 - QG1 VAL 88 - HG3 PRO 98 lone 2 98 - 2 - QD2 LEU 118 - HG3 PRO 398 lone 2 94 - 2 - QD2 LEU 118 - HG3 PRO 98 lone 2 94 - 2 - ?HB3 LEU 73 - HG3 PRO 397 lone 1 100 - 1 - ?HB3 LEU 73 - HG3 PRO 97 lone 1 100 - 1 - QG2 VAL 77 - HG3 PRO 398 lone 1 83 - 1 - QG2 VAL 77 - HG3 PRO 98 lone 1 83 - 1 - QD1 LEU 118 - HG3 PRO 398 lone 1 60 - 1 - QD1 LEU 118 - HG3 PRO 98 lone 1 60 - 1 - ?HB3 LEU 73 - HG3 PRO 398 lone 1 98 - 1 - ?HB3 LEU 73 - HG3 PRO 98 lone 1 98 - 1 - QD2 LEU 86 - HG3 PRO 398 lone 0 90 - 1 - QD2 LEU 86 - HG3 PRO 98 lone 0 90 - 1 - 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 79 99 - 79 - 3.0/3388=10, 1110/2.3=9...(33) HD3 PRO 98 - HG2 PRO 397 OK 40 76 - 53 - 2.5/3409=9, 3.8/3388=8...(20) HD3 PRO 112 - HG2 PRO 397 OK 20 99 - 21 - 3759/2.3=3, ~3771=2...(7) HD3 PRO 112 - HG2 PRO 97 OK 20 99 - 21 - 3759/2.3=3, ~3771=2...(7) HD3 PRO 58 - HG2 PRO 397 OK 19 100 - 19 - 1.8/3408=2, 1108/2.3=2...(5) HD3 PRO 58 - HG2 PRO 97 OK 19 100 - 19 - 1.8/3408=2, 1108/2.3=2...(5) HA GLU 54 - HG2 PRO 397 OK 13 85 - 15 - 101=2, 100/2.3=1...(5) HA GLU 54 - HG2 PRO 97 OK 13 85 - 15 - 101=2, 100/2.3=1...(5) HD3 PRO 98 - HG2 PRO 97 OK 11 76 - 15 - 3399/2.3=4, 3398/2.3=4 HA VAL 104 - HG2 PRO 397 lone 7 92 - 8 - HA VAL 104 - HG2 PRO 97 lone 7 92 - 8 - HD2 PRO 126 - HG2 PRO 397 lone 5 97 - 5 - HD2 PRO 126 - HG2 PRO 97 lone 5 97 - 5 - HA ARG 66 - HG2 PRO 397 lone 4 96 - 4 - HA ARG 66 - HG2 PRO 97 lone 4 96 - 4 - HA GLU 113 - HG2 PRO 397 lone 3 93 - 3 - HA GLU 113 - HG2 PRO 97 lone 3 93 - 3 - HA LYS 80 - HG2 PRO 397 lone 2 78 - 3 - HA LYS 80 - HG2 PRO 97 lone 2 78 - 3 - HA ARG 48 - HG2 PRO 397 lone 2 78 - 2 - HA ARG 48 - HG2 PRO 97 lone 2 78 - 2 - HA2 GLY 110 - HG2 PRO 397 lone 1 99 - 1 - HA2 GLY 110 - HG2 PRO 97 lone 1 99 - 1 - HA3 GLY 94 - HG2 PRO 397 lone 1 73 - 1 - HA GLU 81 - HG2 PRO 397 lone 1 81 - 1 - HA GLU 81 - HG2 PRO 97 lone 1 81 - 1 - HA3 GLY 94 - HG2 PRO 97 lone 1 73 - 1 - QA GLY 128 - HG2 PRO 397 lone 0 68 - 0 - 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 = 0.87: HA LEU 96 + HG2 PRO 397 OK 62 100 - 62 - 3.7/3411=9, 3342/2.3=8...(23) HA LEU 96 + HG2 PRO 97 OK 29 100 - 29 - 3.7/3411=8, 3.0/3386=3...(10) HA2 GLY 39 + HG2 PRO 397 OK 20 100 - 20 - 1500/3.8=6, 1503/1.8=2...(8) HA2 GLY 39 + HG2 PRO 97 OK 19 100 - 20 - 1500/3.8=6, 1503/1.8=2...(8) HD2 PRO 58 + HG2 PRO 397 OK 14 68 - 21 - 1.8/3407=2, 3.0/3387=2...(6) HD2 PRO 58 + HG2 PRO 97 OK 14 68 - 20 - 1.8/3407=2, 3.0/3387=2...(5) HA ALA 43 - HG2 PRO 397 lone 8 87 - 9 - 1580/2.3=2, ~3394=2...(4) HA ALA 43 - HG2 PRO 97 lone 8 87 - 9 - 1580/2.3=2, ~3394=2...(4) HA ALA 42 - HG2 PRO 397 lone 4 99 - 4 - 1580/2.3=2, ~1797=1 HA ALA 42 - HG2 PRO 97 lone 4 99 - 4 - 1580/2.3=2, ~1797=1 HA LEU 68 - HG2 PRO 397 lone 4 100 - 4 - HA LEU 68 - HG2 PRO 97 lone 3 100 - 3 - HA GLU 114 - HG2 PRO 397 lone 2 78 - 3 - HA GLU 114 - HG2 PRO 97 lone 2 78 - 3 - HA GLU 85 - HG2 PRO 397 lone 2 99 - 2 - HA GLU 85 - HG2 PRO 97 lone 2 99 - 2 - HA GLU 90 - HG2 PRO 397 lone 1 63 - 1 - HA GLU 90 - HG2 PRO 97 lone 1 63 - 1 - 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 87 100 - 87 - 3370/2.3=19, 3400/2.3=18...(24) Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.09 A): 2 out of 6 assignments used, quality = 0.96: QD2 LEU 96 + HG3 PRO 397 OK 84 99 - 85 - 3411/1.8=23, 3413/2.3=22...(25) QD2 LEU 96 + HG3 PRO 97 OK 71 99 - 72 - 3413/2.3=23, 3414/2.3=22...(18) QD2 LEU 96 - HG2 PRO 409 OK 13 98 - 13 - 1746/2.3=1, 8178=1...(4) QD2 LEU 96 - HG2 PRO 109 OK 13 98 - 13 - 1746/2.3=1, 8178=1...(4) QD2 LEU 96 - HG3 PRO 398 OK 11 97 - 11 - 4.7/3402=2, ~3589=1, 4.7/3404=1 QD2 LEU 96 - HG3 PRO 98 poor 10 97 - 10 - 4.7/3402=2, ~3589=1 Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HG2 PRO 397 OK 88 99 - 89 - 3413/2.3=21, 3414/2.3=20...(33) QD2 LEU 96 + HG2 PRO 97 OK 75 99 - 76 - 3413/2.3=22, 3414/2.3=21...(26) 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 76 100 - 77 - 3465/4.8=9, 3.2/3375=8...(34) QG2 ILE 100 + HD2 PRO 97 OK 76 100 - 76 - 3465/4.7=9, 1609/4.7=8...(32) QD1 ILE 100 + HD2 PRO 397 OK 65 90 - 72 - 2.1/3375=10, 2728/1.8=9...(34) QD1 ILE 100 + HD2 PRO 97 OK 65 90 - 72 - 2.1/3375=10, 2728/1.8=10...(32) HB3 LEU 96 + HD2 PRO 97 OK 55 73 - 76 - 4.7=49, 3.1/3413=12...(18) HB3 LEU 96 + HD2 PRO 397 OK 55 73 - 75 - 3.1/3413=11, ~3414=7...(31) QQG VAL 104 - HD2 PRO 397 OK 17 73 - 24 - 3592/4.8=6, 3591/4.8=5...(7) QG1 VAL 88 - HD2 PRO 397 OK 17 97 - 18 - 8193/4.8=6, 3374/1.8=1...(5) QQG VAL 104 - HD2 PRO 97 OK 16 73 - 23 - 3592/4.7=6, 3591/4.7=5...(6) QG1 VAL 88 - HD2 PRO 97 OK 16 97 - 17 - 8193/4.7=6, 3374/1.8=1...(6) QD2 LEU 86 - HD2 PRO 397 lone 8 99 - 8 - 3052/2.3=1, ~3061=1, ~3057=1 QD2 LEU 86 - HD2 PRO 97 lone 8 99 - 8 - 3052/2.3=1, ~3061=1, ~3057=1 QG1 VAL 77 - HD2 PRO 397 lone 7 99 - 7 - 8193/4.8=2 QG1 VAL 77 - HD2 PRO 97 lone 7 99 - 7 - 8193/4.7=2 QD2 LEU 118 - HD2 PRO 397 lone 7 85 - 8 - 3938=1, 3933/2.3=1 QD2 LEU 118 - HD2 PRO 97 lone 7 85 - 8 - 3938=1, 3933/2.3=1 QG2 VAL 77 - HD2 PRO 397 lone 5 97 - 5 - QD1 LEU 122 - HD2 PRO 397 lone 5 65 - 7 - 4007/1.8=2, 3.1/3375=1 QG2 VAL 77 - HD2 PRO 97 lone 5 97 - 5 - QD1 LEU 122 - HD2 PRO 97 lone 5 65 - 7 - 4007/1.8=2 QD2 LEU 122 - HD2 PRO 397 lone 4 63 - 7 - ~4007=2, 3.1/3375=1 QD2 LEU 122 - HD2 PRO 97 lone 4 63 - 7 - ~4007=2 ?HB3 LEU 73 - HD2 PRO 397 lone 3 100 - 2 - ?HB3 LEU 73 - HD2 PRO 97 lone 2 100 - 2 - 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 97 OK 90 99 - 91 - 4.7=70, 3414/1.8=18...(25) QD2 LEU 96 + HD2 PRO 397 OK 87 99 - 87 - 3414/1.8=18, 3411/2.3=15...(35) 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 97 OK 91 100 - 91 - 4.7=69, 3413/1.8=18...(34) QD2 LEU 96 + HD3 PRO 397 OK 89 100 - 89 - 3413/1.8=18, 3327=14...(37) 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 - 4.7=100 QD1 LEU 96 + HD2 PRO 397 OK 90 96 - 94 - 2.1/3413=23, ~3414=18...(33) ?HB3 LEU 73 - HD2 PRO 397 OK 23 75 - 31 - 3376/1.8=5, 1188/4.8=4...(7) ?HB3 LEU 73 - HD2 PRO 97 OK 22 75 - 29 - 3376/1.8=5, 1742/4.7=4...(6) Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 6 out of 14 assignments used, quality = 0.89: H ILE 100 + HB2 PRO 397 OK 52 98 - 53 - 4.6/3395=10, 3.9/3458=10...(15) H ILE 100 + HB2 PRO 97 OK 52 98 - 53 - 4.6/3395=10, 3.9/3458=10...(14) HZ2 TRP 72 + HB2 PRO 397 OK 20 99 - 20 - 189/2.3=4, 2.8/253=3...(8) HZ2 TRP 72 + HB2 PRO 97 OK 20 99 - 20 - 189/2.3=4, 2.8/253=3...(8) H ARG 103 + HB2 PRO 397 OK 13 93 - 14 - 3419/2.3=2, 3418/2.3=2...(5) H ARG 103 + HB2 PRO 97 OK 12 93 - 13 - 3419/2.3=2, 3418/2.3=2...(5) HH2 TRP 72 - HB2 PRO 397 poor 9 65 - 14 - ~3419=3, ~189=3...(6) HH2 TRP 72 - HB2 PRO 97 poor 9 65 - 14 - ~3419=3, ~189=3...(6) QE PHE 47 - HB2 PRO 397 lone 6 100 - 6 - QE PHE 47 - HB2 PRO 97 lone 6 100 - 6 - H GLU 67 - HB2 PRO 397 lone 6 89 - 6 - 3419/2.3=1 H GLU 67 - HB2 PRO 97 lone 5 89 - 6 - H TRP 72 - HB2 PRO 397 lone 5 71 - 7 - 7.6/253=1, 3419/2.3=1 H TRP 72 - HB2 PRO 97 lone 5 71 - 7 - 7.6/253=1, 3419/2.3=1 Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 2 out of 4 assignments used, quality = 0.47: H GLU 125 + HB2 PRO 397 OK 28 100 - 28 - 1331/2.3=16, 606/3.0=3...(5) H GLU 125 + HB2 PRO 97 OK 27 100 - 27 - 1331/2.3=15, 606/3.0=3...(5) H MET 83 - HB2 PRO 397 poor 10 95 - 10 - 1066/3.0=1, 1068=1...(5) H MET 83 - HB2 PRO 97 lone 10 95 - 10 - 1066/3.0=1, 1068=1...(5) Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 10 out of 36 assignments used, quality = 0.84: H ILE 100 + HG3 PRO 397 OK 28 100 - 28 - 3416/2.3=7, 3419/1.8=6...(8) H ILE 100 + HG3 PRO 97 OK 28 100 - 28 - 3416/2.3=7, 3419/1.8=6...(8) HZ2 TRP 72 + HG3 PRO 397 OK 16 100 - 16 - 189/1.8=4, 3416/2.3=3...(7) HZ2 TRP 72 + HG3 PRO 97 OK 16 100 - 16 - 189/1.8=4, 3416/2.3=3...(7) H ILE 100 + HG3 PRO 398 OK 15 98 - 15 - 3435/3.8=6, 3442/2.3=4 H ILE 100 + HG3 PRO 98 OK 14 98 - 14 - 3435/3.8=5, 3442/2.3=4 H ARG 103 + HG3 PRO 398 OK 12 96 - 13 - 3435/3.8=4, 3442/2.3=2...(4) H ARG 103 + HG3 PRO 98 OK 12 96 - 13 - 3435/3.8=4, 3442/2.3=2...(4) H ARG 103 + HG2 PRO 109 OK 11 97 - 12 - 3.6/1587=4, 4.6/3699=2...(5) H ARG 103 + HG2 PRO 409 OK 11 97 - 12 - 3.6/1587=4, 4.6/3699=2...(5) H ARG 103 - HG3 PRO 397 lone 10 99 - 10 - 3416/2.3=2, 3419/1.8=2...(4) H ARG 103 - HG3 PRO 97 lone 9 99 - 10 - 3416/2.3=2, 3419/1.8=1...(4) H TRP 72 - HG3 PRO 397 lone 5 85 - 6 - 5.8/222=1 H TRP 72 - HG3 PRO 97 lone 5 85 - 5 - 5.8/222=1 H GLU 67 - HG3 PRO 398 lone 4 72 - 5 - H GLU 67 - HG3 PRO 98 lone 4 72 - 5 - H ILE 100 - HG2 PRO 409 lone 3 99 - 4 - H ILE 100 - HG2 PRO 109 lone 3 99 - 3 - QE PHE 47 - HG3 PRO 397 lone 3 100 - 3 - QE PHE 47 - HG3 PRO 97 lone 3 100 - 3 - H GLU 67 - HG3 PRO 397 lone 3 76 - 4 - H GLU 67 - HG3 PRO 97 lone 3 76 - 4 - QE PHE 47 - HG2 PRO 409 lone 2 99 - 3 - QE PHE 47 - HG2 PRO 109 lone 2 99 - 3 - QE PHE 47 - HG3 PRO 398 lone 2 98 - 2 - QE PHE 47 - HG3 PRO 98 lone 2 98 - 2 - HZ2 TRP 72 - HG3 PRO 398 lone 2 99 - 2 - HZ2 TRP 72 - HG3 PRO 98 lone 2 99 - 2 - H TRP 72 - HG2 PRO 409 lone 2 83 - 3 - H TRP 72 - HG2 PRO 109 lone 2 83 - 2 - H GLU 67 - HG2 PRO 409 lone 2 74 - 2 - H GLU 67 - HG2 PRO 109 lone 2 74 - 2 - H TRP 72 - HG3 PRO 398 lone 2 81 - 2 - HZ2 TRP 72 - HG2 PRO 409 lone 2 99 - 2 - HZ2 TRP 72 - HG2 PRO 109 lone 2 99 - 2 - H TRP 72 - HG3 PRO 98 lone 2 81 - 2 - Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 8 out of 14 assignments used, quality = 0.90: H ILE 100 + HG2 PRO 397 OK 45 98 - 46 - 3416/2.3=9, 4.6/3386=9...(11) H ILE 100 + HG2 PRO 97 OK 44 98 - 45 - 3416/2.3=9, 4.6/3386=9...(11) HZ2 TRP 72 + HG2 PRO 397 OK 27 99 - 27 - 189=5, 3416/2.3=4...(9) HZ2 TRP 72 + HG2 PRO 97 OK 26 99 - 26 - 189=5, 3416/2.3=4...(9) H ARG 103 + HG2 PRO 397 OK 12 93 - 13 - 3416/2.3=2, 3418/1.8=2...(4) HH2 TRP 72 + HG2 PRO 397 OK 12 65 - 18 - 2.5/189=4, ~3416=2...(8) HH2 TRP 72 + HG2 PRO 97 OK 12 65 - 18 - 2.5/189=4, ~3416=2...(8) H ARG 103 + HG2 PRO 97 OK 12 93 - 13 - 3416/2.3=2, 3418/1.8=2...(4) H TRP 72 - HG2 PRO 397 lone 7 71 - 10 - 5.8/221=2, 7.6/252=1, 8.8/189=1 H TRP 72 - HG2 PRO 97 lone 7 71 - 9 - 5.8/221=2, 7.6/252=1 H GLU 67 - HG2 PRO 397 lone 7 89 - 7 - H GLU 67 - HG2 PRO 97 lone 6 89 - 7 - QE PHE 47 - HG2 PRO 397 lone 5 100 - 5 - 3416/2.3=1 QE PHE 47 - HG2 PRO 97 lone 5 100 - 5 - 3416/2.3=1 Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 2 out of 2 assignments used, quality = 0.98: QE TYR 52 + HD3 PRO 397 OK 86 96 - 90 - 8329/4.8=25, 3423/1.8=23...(23) QE TYR 52 + HD3 PRO 97 OK 84 96 - 87 - 3423/1.8=22, 2.2/3421=21...(23) Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 2 out of 2 assignments used, quality = 0.96: QD TYR 52 + HD3 PRO 397 OK 81 92 - 88 - 3426/1.8=20, 8340/4.8=20...(22) QD TYR 52 + HD3 PRO 97 OK 77 92 - 84 - 3426/1.8=19, 2.2/3420=16...(23) 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 67 81 - 83 - 4.6/3414=15, 1189/4.8=13...(19) QD PHE 92 + HD3 PRO 397 OK 58 100 - 58 - 153/4.8=14, 148/4.8=13...(15) QD PHE 92 + HD3 PRO 97 OK 57 100 - 57 - 153/4.7=14, 148/4.7=13...(15) HZ PHE 92 - HD3 PRO 397 OK 31 78 - 40 - 183/4.8=12, 182/4.8=9...(11) HZ PHE 92 - HD3 PRO 97 OK 30 78 - 39 - 183/4.7=12, 182/4.7=9...(11) HE22 GLN 59 - HD3 PRO 397 OK 23 100 - 23 - 866/1.8=3, ~3428=3...(10) HE22 GLN 59 - HD3 PRO 97 OK 23 100 - 23 - 866/1.8=3, ~3428=3...(10) HE22 GLN 107 - HD3 PRO 97 OK 13 93 - 14 - 1.7/505=3, 488/1.8=2...(6) HE22 GLN 107 - HD3 PRO 397 OK 13 93 - 14 - 1.7/505=3, 488/1.8=2...(6) H PHE 50 - HD3 PRO 397 lone 4 85 - 5 - H PHE 50 - HD3 PRO 97 lone 4 85 - 5 - 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 72 87 - 83 - 8329/4.8=20, 2.2/3426=19...(23) QE TYR 52 + HD2 PRO 97 OK 69 87 - 79 - 2.2/3426=18, 3420/1.8=16...(22) Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.90: QD TYR 52 + HD2 PRO 397 OK 71 81 - 88 - 3421/1.8=20, 8340/4.8=20...(21) QD TYR 52 + HD2 PRO 97 OK 66 81 - 82 - 3421/1.8=19, 2.2/3423=18...(20) 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 84 99 - 85 - 1189/4.8=16, 4.6/3413=16...(21) QD PHE 92 + HD2 PRO 397 OK 59 98 - 60 - 153/4.8=14, 148/4.8=13...(15) QD PHE 92 + HD2 PRO 97 OK 57 98 - 58 - 153/4.7=14, 148/4.7=13...(14) HE22 GLN 59 - HD2 PRO 397 OK 27 95 - 29 - 1.7/3428=4, 866=3...(11) HE22 GLN 59 - HD2 PRO 97 OK 26 95 - 27 - 1.7/3428=4, 866=3...(11) HE22 GLN 107 - HD2 PRO 397 poor 9 65 - 13 - ~505=3, 1.7/489=1, 488=1...(7) HE22 GLN 107 - HD2 PRO 97 poor 9 65 - 13 - ~505=3, 1.7/489=1, 488=1...(7) Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.07 A): 6 out of 14 assignments used, quality = 0.92: HE21 GLN 101 + HD2 PRO 397 OK 40 99 - 41 - 1202/4.8=12, 1201/4.8=10...(7) H ALA 95 + HD2 PRO 397 OK 40 93 - 43 - 1112/4.8=13, 1113/4.8=11...(8) HE21 GLN 101 + HD2 PRO 97 OK 37 99 - 38 - 1202/4.7=12, 1201/4.7=10...(5) H ALA 95 + HD2 PRO 97 OK 36 93 - 39 - 1112/4.7=12, 445/4.8=12...(7) HE21 GLN 59 + HD2 PRO 397 OK 28 97 - 29 - 849/4.8=6, 851/4.8=4...(10) HE21 GLN 59 + HD2 PRO 97 OK 27 97 - 28 - 849/4.7=6, 851/4.7=4...(9) HE21 GLN 64 - HD2 PRO 397 OK 19 73 - 25 - ~3430=16, ~925=3...(5) HE21 GLN 64 - HD2 PRO 97 OK 18 73 - 25 - ~3430=15, ~925=3...(5) H GLY 57 - HD2 PRO 397 OK 18 96 - 19 - 400/3423=3, 825/2.3=2...(6) H GLY 57 - HD2 PRO 97 OK 18 96 - 19 - 400/3423=3, 825/2.3=2...(6) H LEU 122 - HD2 PRO 397 lone 8 89 - 9 - 4.0/3375=2, 3350/4.8=1 H LEU 122 - HD2 PRO 97 lone 8 89 - 9 - 4.0/3375=2, 3350/4.7=1 H PHE 47 - HD2 PRO 397 lone 3 78 - 3 - H PHE 47 - HD2 PRO 97 lone 3 78 - 3 - Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 2 out of 2 assignments used, quality = 0.93: QE TYR 52 + HG2 PRO 397 OK 75 99 - 76 - ~3426=14, ~3421=14...(16) QE TYR 52 + HG2 PRO 97 OK 73 99 - 74 - ~3421=13, ~3426=13...(16) Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 2 assignments used, low quality = 0.22: HE22 GLN 64 - HG2 PRO 397 OK 12 76 - 16 - 3348/3411=3, 925/2.3=3...(7) HE22 GLN 64 - HG2 PRO 97 OK 12 76 - 15 - 3348/3411=3, 925/2.3=3...(7) Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 8 out of 12 assignments used, quality = 0.94: H LEU 96 + HG2 PRO 397 OK 61 92 - 66 - 4.6/3411=13, 2.9/3408=13...(14) QD PHE 92 + HG2 PRO 397 OK 36 100 - 36 - ~155=7, 3427/2.3=5...(11) QD PHE 92 + HG2 PRO 97 OK 35 100 - 35 - ~155=7, 3427/2.3=5...(11) H LEU 96 + HG2 PRO 97 OK 29 92 - 32 - 4.6/3411=11, 2.9/3408=6...(6) HZ PHE 92 + HG2 PRO 397 OK 15 63 - 23 - ~155=7, 2.2/157=3...(8) HZ PHE 92 + HG2 PRO 97 OK 14 63 - 23 - ~155=7, 2.2/157=3...(8) HE22 GLN 59 + HG2 PRO 397 OK 14 99 - 14 - 866/2.3=3, ~3428=2...(5) HE22 GLN 59 + HG2 PRO 97 OK 13 99 - 13 - 866/2.3=3, ~3428=2...(5) HE22 GLN 107 - HG2 PRO 397 lone 7 83 - 9 - ~505=3, 488/2.3=2...(4) HE22 GLN 107 - HG2 PRO 97 lone 7 83 - 8 - ~505=3, 488/2.3=2...(4) H PHE 50 - HG2 PRO 397 lone 4 71 - 6 - 4.6/786=1, 4.5/275=1 H PHE 50 - HG2 PRO 97 lone 4 71 - 6 - 4.6/786=1, 4.5/275=1 Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 2 out of 6 assignments used, quality = 0.89: QD TYR 52 + HG3 PRO 397 OK 67 85 - 79 - 3426/2.3=21, 3421/2.3=20...(16) QD TYR 52 + HG3 PRO 97 OK 66 85 - 77 - 3421/2.3=19, 3426/2.3=19...(16) QD TYR 52 - HG3 PRO 398 lone 7 81 - 8 - ~230=1, ~1552=1 QD TYR 52 - HG3 PRO 98 lone 7 81 - 8 - ~230=1, ~1552=1 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 = 0.74: HA GLN 101 + HA PRO 398 OK 41 89 - 46 - 3.6/3437=12, 3.0/3438=11...(11) HA GLN 101 + HA PRO 98 OK 39 89 - 44 - 3.6/3437=10, 3.0/3438=10...(11) HD3 PRO 109 + HA PRO 398 OK 16 81 - 19 - 3.0/3692=4, 3.0/3691=4...(6) HD3 PRO 109 + HA PRO 98 OK 15 81 - 19 - 3.0/3692=4, 3.0/3691=4...(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 76 99 - 77 - 2.5/405=17, 1190/3.6=16...(15) Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 4.81 A): 4 out of 14 assignments used, quality = 0.87: H ILE 100 + HA PRO 398 OK 46 99 - 47 - 224/3.6=12, 4.6/3439=10...(12) H ILE 100 + HA PRO 98 OK 42 99 - 42 - 224/3.6=18, 4.5/3438=8...(11) H ARG 103 + HA PRO 398 OK 35 95 - 38 - 4.7/3437=10, 3.6/3448=10...(8) H ARG 103 + HA PRO 98 OK 33 95 - 35 - 4.7/3437=9, 3.6/3448=9...(8) H GLU 67 - HA PRO 398 lone 7 87 - 7 - H GLU 67 - HA PRO 98 lone 6 87 - 7 - QE PHE 47 - HA PRO 398 lone 5 100 - 5 - QE PHE 47 - HA PRO 98 lone 5 100 - 5 - HZ2 TRP 72 - HA PRO 398 lone 3 100 - 3 - HZ2 TRP 72 - HA PRO 98 lone 3 100 - 3 - H TRP 72 - HA PRO 398 lone 2 73 - 3 - H TRP 72 - HA PRO 98 lone 2 73 - 3 - HH2 TRP 72 - HA PRO 398 lone 1 63 - 1 - HH2 TRP 72 - HA PRO 98 lone 1 63 - 1 - Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 2 out of 14 assignments used, quality = 0.72: HE21 GLN 101 + HA PRO 398 OK 48 99 - 49 - 476=15, 1.7/478=12...(10) HE21 GLN 101 + HA PRO 98 OK 45 99 - 46 - 476=14, 1.7/478=11...(10) HE21 GLN 59 - HA PRO 398 lone 7 97 - 7 - ~3443=2, 6.9/3438=1 HE21 GLN 59 - HA PRO 98 lone 7 97 - 7 - ~3443=2, 6.9/3438=1 H GLY 57 - HA PRO 398 lone 6 95 - 6 - 4.8/1081=2 H GLY 57 - HA PRO 98 lone 6 95 - 6 - 4.8/1081=2 H ALA 95 - HA PRO 398 lone 3 92 - 4 - H ALA 95 - HA PRO 98 lone 3 92 - 3 - HE21 GLN 64 - HA PRO 398 lone 2 76 - 3 - HE21 GLN 64 - HA PRO 98 lone 2 76 - 3 - H LEU 122 - HA PRO 398 lone 2 90 - 2 - H LEU 122 - HA PRO 98 lone 2 90 - 2 - H PHE 47 - HA PRO 398 lone 1 81 - 1 - H PHE 47 - HA PRO 98 lone 1 81 - 1 - Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 2 out of 8 assignments used, quality = 0.67: H ALA 102 + HA PRO 398 OK 45 93 - 49 - 483/4.5=14, 3.6/3433=11...(9) H ALA 102 + HA PRO 98 OK 40 93 - 43 - 3.6/3433=11, 2.9/3448=10...(9) H GLY 106 - HA PRO 398 poor 8 60 - 14 - 4.7/513=2, 3.7/1082=2...(6) H GLY 106 - HA PRO 98 poor 8 60 - 13 - 4.7/513=2, 3.7/1082=2...(6) H LEU 62 - HA PRO 398 lone 1 73 - 2 - H LEU 62 - HA PRO 98 lone 1 73 - 2 - H LEU 45 - HA PRO 398 lone 1 92 - 1 - H LEU 45 - HA PRO 98 lone 1 92 - 1 - Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.03 A): 6 out of 12 assignments used, quality = 0.84: H GLN 101 + HA PRO 398 OK 50 100 - 50 - 3.0/3433=9, 469=9...(14) H GLN 101 + HA PRO 98 OK 47 100 - 47 - 3.0/3433=9, 453/3.6=9...(13) H GLN 59 + HA PRO 398 OK 14 98 - 14 - 4.0/2137=7, 4.0/1082=2 H GLN 59 + HA PRO 98 OK 13 98 - 14 - 4.0/2137=7, 4.0/1082=2 H ALA 116 + HA PRO 398 OK 11 99 - 11 - 1563/3.8=2, ~1622=1 H ALA 116 + HA PRO 98 OK 10 99 - 10 - 1563/3.8=2, ~1622=1 H LEU 89 - HA PRO 398 lone 9 98 - 9 - 453/3.6=2, 469=1 H LEU 89 - HA PRO 98 lone 9 98 - 9 - 453/3.6=2, 469=1 H LEU 68 - HA PRO 398 lone 4 93 - 4 - H LEU 68 - HA PRO 98 lone 4 93 - 4 - H GLY 127 - HA PRO 398 lone 2 98 - 2 - H GLY 127 - HA PRO 98 lone 2 98 - 2 - Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 2 out of 2 assignments used, quality = 0.91: H GLU 99 + HA PRO 98 OK 78 78 - 100 - 3.6=100 H GLU 99 + HA PRO 398 OK 60 78 - 77 - 3444/3.6=19, 3445/3.6=16...(15) Peak 3440 from c13no.peaks (9.56, 2.40, 32.61 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.98: H GLU 99 + HB2 PRO 98 OK 95 95 - 100 - 3.9=100 H GLU 99 + HB2 PRO 398 OK 70 95 - 74 - 3444/3.0=21, 3445/3.0=18...(11) 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 66 95 - 70 - 3444/3.0=19, 3445/3.0=15...(12) H GLU 99 - HB VAL 404 poor 8 65 - 12 - 1193/1.9=2, 3.6/1083=2...(6) H GLU 99 - HB VAL 104 poor 8 65 - 12 - 1193/1.9=2, 3.6/404=2...(6) Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 4.88 A): 10 out of 28 assignments used, quality = 0.92: H ILE 100 + HB3 PRO 398 OK 38 99 - 38 - 224/4.0=11, 4.6/3441=10...(8) H ILE 100 + HB3 PRO 98 OK 32 99 - 32 - 224/3.9=17, 3435/2.3=8...(7) H ARG 103 + HB VAL 104 OK 29 65 - 44 - 486/4.0=11, 3583/1.9=9...(10) H ARG 103 + HB VAL 404 OK 25 65 - 39 - 3583/1.9=9, 486/4.0=6...(11) H ILE 100 + HB VAL 404 OK 20 71 - 29 - 3583/1.9=6, 3572/3.0=5...(8) H ILE 100 + HB VAL 104 OK 20 71 - 29 - 3583/1.9=6, 3572/3.0=5...(8) H ARG 103 + HB3 PRO 398 OK 18 95 - 20 - 3435/2.3=7, 224/4.0=3...(6) H ARG 103 + HB3 PRO 98 OK 17 95 - 19 - 3435/2.3=7, 224/3.9=3...(5) QE PHE 47 + HB VAL 404 OK 11 74 - 14 - 495/4.4=3, 3583/1.9=3...(5) QE PHE 47 + HB VAL 104 OK 10 74 - 13 - 495/4.4=3, 3583/1.9=3...(5) H GLU 67 - HB3 PRO 398 lone 6 87 - 7 - 3435/2.3=1 H GLU 67 - HB3 PRO 98 lone 6 87 - 7 - 3435/2.3=1 QE PHE 47 - HB3 PRO 398 lone 4 100 - 4 - HZ2 TRP 72 - HB VAL 404 lone 4 73 - 6 - 3583/1.9=1 QE PHE 47 - HB3 PRO 98 lone 4 100 - 4 - HZ2 TRP 72 - HB VAL 104 lone 4 73 - 5 - 3583/1.9=1 H GLU 67 - HB VAL 404 lone 3 58 - 6 - 495/4.4=1 H GLU 67 - HB VAL 104 lone 3 58 - 6 - 495/4.4=1 HZ2 TRP 72 - HB3 PRO 398 lone 3 100 - 3 - HZ2 TRP 72 - HB3 PRO 98 lone 3 100 - 3 - H TRP 72 - HB3 PRO 398 lone 2 73 - 3 - H TRP 72 - HB VAL 404 lone 2 47 - 4 - H TRP 72 - HB3 PRO 98 lone 2 73 - 3 - H TRP 72 - HB VAL 104 lone 2 47 - 4 - HH2 TRP 72 - HB VAL 404 lone 1 39 - 3 - HH2 TRP 72 - HB VAL 104 lone 1 39 - 3 - HH2 TRP 72 - HB3 PRO 398 lone 1 63 - 2 - HH2 TRP 72 - HB3 PRO 98 lone 1 63 - 2 - Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 12 assignments used, low quality = 0.00: QD PHE 92 - HB2 PRO 398 lone 9 99 - 9 - 2.2/156=2, 3.8/168=2 QD PHE 92 - HB2 PRO 98 lone 9 99 - 9 - 2.2/156=2, 3.8/168=2 HZ PHE 92 - HB2 PRO 398 lone 7 85 - 9 - 2.2/156=2, 168=2 HZ PHE 92 - HB2 PRO 98 lone 7 85 - 9 - 2.2/156=2, 168=2 HE22 GLN 107 - HB2 PRO 398 lone 6 97 - 6 - ~507=1, 1243/1.8=1 HE22 GLN 107 - HB2 PRO 98 lone 6 97 - 6 - ~507=1, 1243/1.8=1 HE22 GLN 59 - HB2 PRO 398 lone 5 100 - 5 - ~3436=1 HE22 GLN 59 - HB2 PRO 98 lone 5 100 - 5 - ~3436=1 H PHE 50 - HB2 PRO 398 lone 4 90 - 4 - 770/3.0=1 H PHE 50 - HB2 PRO 98 lone 4 90 - 4 - 770/3.0=1 H LEU 96 - HB2 PRO 398 lone 2 73 - 3 - H LEU 96 - HB2 PRO 98 lone 2 73 - 3 - Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 2 out of 2 assignments used, quality = 0.85: H GLU 99 + HD2 PRO 398 OK 79 95 - 83 - 1190/2.5=29, 3445/1.8=25...(13) H GLU 99 + HD2 PRO 98 OK 30 95 - 31 - 1190/2.5=12, 3445/1.8=11...(7) Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 2 out of 6 assignments used, quality = 0.85: H GLU 99 + HD3 PRO 398 OK 78 95 - 82 - 3444/1.8=31, 1190/2.5=30...(13) H GLU 99 + HD3 PRO 98 OK 33 95 - 35 - 1190/2.5=12, 3444/1.8=12...(7) H GLU 99 - HD2 PRO 426 lone 4 86 - 4 - H GLU 99 - HD2 PRO 126 lone 4 86 - 4 - H GLU 99 - HD2 PRO 340 lone 3 90 - 3 - H GLU 99 - HD2 PRO 40 lone 3 90 - 3 - 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 62 100 - 62 - 3447/1.8=11, 3370/3.8=9...(19) 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 62 100 - 62 - 3446/1.8=13, 3370/3.8=9...(21) HA PRO 97 - HD2 PRO 340 OK 15 97 - 16 - 114/4.8=4, 1499/3.7=2 HA PRO 97 - HD2 PRO 40 OK 14 97 - 14 - 114/4.8=4, 1499/3.7=2 HA PRO 97 - HD2 PRO 426 lone 6 94 - 7 - 1331/4.8=3 HA PRO 97 - HD2 PRO 126 lone 6 94 - 6 - 1331/4.7=3 Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A): 2 out of 10 assignments used, quality = 0.51: QB ALA 102 + HA PRO 398 OK 31 100 - 31 - 2.9/3437=15, 3.6/3435=5...(5) QB ALA 102 + HA PRO 98 OK 29 100 - 29 - 2.9/3437=13, 3.6/3435=5...(5) QB ALA 55 - HA PRO 398 lone 8 98 - 8 - 2113/3.6=2, 1709/2.3=2 QB ALA 55 - HA PRO 98 lone 8 98 - 8 - 2113/3.6=2, 1709/2.3=2 HB3 LEU 118 - HA PRO 398 lone 5 73 - 7 - 3.1/3449=2, 3.1/3449=1 HB3 LEU 118 - HA PRO 98 lone 5 73 - 7 - 3.1/3449=2, 3.1/3449=1 QB ALA 42 - HA PRO 398 lone 2 100 - 2 - QB ALA 42 - HA PRO 98 lone 2 100 - 2 - ?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): 0 out of 16 assignments used, low quality = 0.37: QG2 ILE 100 - HA PRO 398 OK 16 76 - 22 - 4.3/3438=8, 4.0/3435=6 QG2 ILE 100 - HA PRO 98 OK 16 76 - 21 - 4.3/3438=8, 4.0/3435=6 HB3 LEU 96 - HA PRO 398 OK 10 100 - 10 - 4.7/1081=2, 3335/3433=2 HB3 LEU 96 - HA PRO 98 lone 8 100 - 8 - 3335/3433=2 QD1 LEU 93 - HA PRO 398 lone 8 96 - 8 - 3273/2.3=1 QD1 LEU 93 - HA PRO 98 lone 8 96 - 8 - 3273/2.3=1 QD2 LEU 118 - HA PRO 398 lone 6 99 - 6 - 3.1/3448=2 QD2 LEU 118 - HA PRO 98 lone 6 99 - 6 - 3.1/3448=2 QG1 VAL 88 - HA PRO 398 lone 6 90 - 6 - 4.1/3438=2 QG1 VAL 88 - HA PRO 98 lone 5 90 - 6 - 4.1/3438=2 QD1 LEU 118 - HA PRO 398 lone 5 98 - 5 - 3.1/3448=2 QD1 LEU 118 - HA PRO 98 lone 5 98 - 5 - 3.1/3448=2 QG1 VAL 77 - HA PRO 398 lone 5 83 - 6 - QG1 VAL 77 - HA PRO 98 lone 5 83 - 6 - ?HB3 LEU 73 - HA PRO 398 lone 2 100 - 2 - ?HB3 LEU 73 - HA PRO 98 lone 2 100 - 2 - Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 4 out of 28 assignments used, quality = 0.91: H ILE 100 + QG GLU 99 OK 79 95 - 84 - 4.7=69, 3453/2.1=20...(9) H ILE 100 + QG GLU 399 OK 44 95 - 47 - 3453/2.1=8, 3.6/416=8...(12) H ARG 103 + QG GLU 399 OK 11 87 - 13 - 224/4.3=2, 3453/2.1=2...(5) H ARG 103 + QG GLU 99 OK 10 87 - 12 - 224/4.3=2, 3453/2.1=2...(5) H GLU 67 - HG3 GLU 360 poor 9 81 - 11 - 951/3.0=1, 3.0/1324=1 H GLU 67 - HG3 GLU 60 poor 9 81 - 10 - 951/3.0=1, 3.0/1324=1 QE PHE 47 - QG GLU 399 lone 4 99 - 4 - QE PHE 47 - QG GLU 99 lone 4 99 - 4 - H ILE 100 - HG3 GLU 360 lone 4 81 - 5 - 4.6/2230=1 H ILE 100 - HG3 GLU 60 lone 4 81 - 5 - 4.6/2230=1 QE PHE 47 - HG3 GLU 360 lone 3 89 - 4 - QE PHE 47 - HG3 GLU 60 lone 3 89 - 4 - H GLU 67 - QG GLU 399 lone 3 95 - 3 - H GLU 67 - QG GLU 99 lone 3 95 - 3 - HZ2 TRP 72 - QG GLU 399 lone 3 97 - 3 - HZ2 TRP 72 - QG GLU 99 lone 3 97 - 3 - H ARG 103 - HG3 GLU 360 lone 3 73 - 3 - H ARG 103 - HG3 GLU 60 lone 2 73 - 3 - HZ2 TRP 72 - HG3 GLU 360 lone 2 85 - 2 - HZ2 TRP 72 - HG3 GLU 60 lone 2 85 - 2 - H TRP 72 - QG GLU 399 lone 1 60 - 2 - H TRP 72 - QG GLU 99 lone 1 60 - 2 - HH2 TRP 72 - QG GLU 399 lone 1 76 - 1 - HH2 TRP 72 - QG GLU 99 lone 1 76 - 1 - 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 - 1 - H TRP 72 - HG3 GLU 60 lone 0 49 - 1 - 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 - 4.3=100 H GLU 99 + QG GLU 399 OK 56 99 - 57 - 3452/2.1=15, 2030/3.4=11...(10) H GLU 99 - HG3 GLU 360 lone 3 89 - 3 - H GLU 99 - HG3 GLU 60 lone 2 89 - 3 - 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 - 3.3=100 H GLU 99 + QB GLU 399 OK 57 100 - 57 - 2030/2.5=11, 3451/2.1=9...(17) H GLU 99 - HB2 GLU 113 lone 1 58 - 1 - H GLU 99 - HB2 GLU 413 lone 1 58 - 1 - Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 2 out of 24 assignments used, quality = 0.94: H ILE 100 + QB GLU 99 OK 90 100 - 90 - 4.0=85, 224/3.3=13...(7) H ILE 100 + QB GLU 399 OK 38 100 - 38 - 224/3.4=9, 4.6/3452=7...(9) H ARG 103 - QB GLU 399 poor 10 99 - 10 - 224/3.4=3, 2031/2.5=2 H ARG 103 - QB GLU 99 lone 10 99 - 10 - 224/3.3=3, 2031/2.5=2 QE PHE 47 - QB GLU 399 lone 3 100 - 3 - QE PHE 47 - QB GLU 99 lone 3 100 - 3 - HZ2 TRP 72 - QB GLU 399 lone 2 100 - 2 - HZ2 TRP 72 - QB GLU 99 lone 2 100 - 2 - H GLU 67 - QB GLU 399 lone 2 76 - 2 - H GLU 67 - QB GLU 99 lone 2 76 - 2 - H TRP 72 - QB GLU 399 lone 1 85 - 1 - H TRP 72 - QB GLU 99 lone 1 85 - 1 - HZ2 TRP 72 - HB2 GLU 113 lone 1 59 - 2 - HZ2 TRP 72 - HB2 GLU 413 lone 1 59 - 2 - QE PHE 47 - HB2 GLU 413 lone 1 58 - 2 - QE PHE 47 - HB2 GLU 113 lone 1 58 - 2 - H GLU 67 - HB2 GLU 113 lone 1 38 - 2 - H GLU 67 - HB2 GLU 413 lone 1 38 - 2 - H ILE 100 - HB2 GLU 113 lone 1 58 - 1 - H ILE 100 - HB2 GLU 413 lone 1 58 - 1 - 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 - 0 - H TRP 72 - HB2 GLU 113 lone 0 43 - 0 - 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 26 100 - 27 - 419=8, 2.5/416=4...(12) HB2 GLU 41 - QG GLU 399 lone 8 100 - 8 - 2936/4.3=3, 26=2 HB2 GLU 41 - QG GLU 99 lone 8 100 - 8 - 2936/4.3=3, 26=2 HB2 GLN 101 - QG GLU 399 lone 6 98 - 6 - 3532/4.6=1 HB2 GLN 101 - QG GLU 99 lone 5 98 - 5 - 3532/4.7=1 HG3 GLN 101 - QG GLU 399 lone 5 100 - 5 - 4102/4.6=1 HG3 GLN 101 - QG GLU 99 lone 4 100 - 4 - HB3 PRO 97 - QG GLU 399 lone 2 95 - 2 - HB3 PRO 97 - QG GLU 99 lone 1 95 - 2 - HB3 PRO 58 - HG3 GLU 360 lone 1 53 - 2 - HB3 PRO 58 - HG3 GLU 60 lone 1 53 - 2 - HB2 GLN 101 - HG3 GLU 360 lone 1 86 - 1 - QB GLU 99 - HG3 GLU 360 lone 1 90 - 1 - HB2 GLN 101 - HG3 GLU 60 lone 1 86 - 1 - QB GLU 99 - HG3 GLU 60 lone 1 90 - 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 0 87 - 1 - HG LEU 68 - HG3 GLU 60 lone 0 87 - 1 - HB2 GLU 125 - QG GLU 399 lone 0 97 - 0 - HB2 GLU 125 - QG GLU 99 lone 0 97 - 0 - HB3 PRO 58 - QG GLU 399 lone 0 65 - 1 - HB3 PRO 58 - QG GLU 99 lone 0 65 - 1 - HG LEU 68 - QG GLU 399 lone 0 99 - 0 - HG LEU 68 - QG GLU 99 lone 0 99 - 0 - QG PRO 126 - QG GLU 399 lone 0 83 - 0 - QG PRO 126 - QG GLU 99 lone 0 83 - 0 - QG PRO 38 - HG3 GLU 360 lone 0 90 - 0 - QG PRO 38 - HG3 GLU 60 lone 0 90 - 0 - QG PRO 38 - QG GLU 399 lone 0 100 - 0 - QG PRO 38 - QG GLU 99 lone 0 100 - 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 360 lone 0 84 - 0 - HB2 GLU 125 - HG3 GLU 60 lone 0 84 - 0 - QG PRO 126 - HG3 GLU 360 lone 0 69 - 0 - QG PRO 126 - HG3 GLU 60 lone 0 69 - 0 - Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A): 8 out of 26 assignments used, quality = 0.92: HB3 GLN 101 + HA ILE 400 OK 41 90 - 45 - 4.4/3497=6, 3531/3.6=6...(18) HB3 GLN 101 + HA ILE 100 OK 39 90 - 43 - 4.0/474=9, 4.4/3497=6...(17) HB2 ARG 103 + HA ILE 400 OK 27 60 - 46 - 3.0/3549=6, 3.4/3551=6...(18) HB2 ARG 103 + HA ILE 100 OK 26 60 - 44 - 3.0/3549=6, 3.4/3551=6...(18) HB VAL 104 + HA ILE 400 OK 21 100 - 22 - 4.0/737=6, ~3583=2...(6) HB VAL 104 + HA ILE 100 OK 21 100 - 21 - 4.0/737=6, ~3583=2...(6) QB ARG 123 + HA ILE 100 OK 20 99 - 20 - 2.5/3549=3, 4039/3.2=3...(6) QB ARG 123 + HA ILE 400 OK 19 99 - 20 - 2.5/3549=3, 4039/3.2=3...(6) HB2 LEU 65 - HA ILE 400 OK 12 83 - 15 - 3.1/8288=4, 2365/3.2=2...(6) HB2 LEU 65 - HA ILE 100 OK 12 83 - 15 - 3.1/8288=3, 2365/3.2=2...(5) HB3 PRO 98 - HA ILE 400 OK 11 78 - 14 - ~3435=3, 3442/3.0=2...(5) HB3 PRO 98 - HA ILE 100 OK 10 78 - 13 - ~3435=3, 1135/3.6=2...(4) QB ARG 70 - HA ILE 400 OK 10 96 - 11 - 3.2/2592=2, 2.5/2594=1 QB ARG 70 - HA ILE 100 OK 10 96 - 11 - 3.2/2592=2, 2.5/2594=1 QG PRO 75 - HA ILE 400 lone 8 83 - 10 - 2.2/2689=1, ~426=1, 2699=1 QG PRO 75 - HA ILE 100 lone 8 83 - 9 - 2.2/2689=1, ~426=1 HB3 PRO 126 - HA ILE 100 lone 6 92 - 6 - HB3 PRO 126 - HA ILE 400 lone 6 92 - 6 - HB2 PRO 109 - HA ILE 400 lone 3 73 - 4 - HB2 PRO 109 - HA ILE 100 lone 3 73 - 4 - QB GLU 76 - HA ILE 400 lone 3 73 - 4 - 3.2/310=1 QB GLU 76 - HA ILE 100 lone 3 73 - 4 - 3.2/310=1 HB2 GLU 53 - HA ILE 400 lone 2 99 - 2 - HB2 GLU 53 - HA ILE 100 lone 2 99 - 2 - HB3 GLU 81 - HA ILE 100 lone 0 65 - 1 - HB3 GLU 81 - HA ILE 400 lone 0 65 - 1 - Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 4 out of 24 assignments used, quality = 0.95: HB3 PRO 97 + HB ILE 100 OK 63 99 - 64 - 1.8/3458=8, 3.0/3378=7...(26) HB3 PRO 97 + HB ILE 400 OK 63 99 - 63 - 1.8/3458=8, 3.0/3378=7...(26) HG3 GLN 101 + HB ILE 400 OK 41 96 - 43 - 3.9/3460=8, 4105/4.2=5...(19) HB2 GLN 101 + HB ILE 400 OK 41 90 - 45 - 3.0/3460=9, 4.0/3494=5...(21) HB2 GLN 101 - HB ILE 100 OK 39 90 - 43 - 3.0/3460=8, 4.0/3494=8...(20) HG3 GLN 101 - HB ILE 100 OK 38 96 - 40 - 3.9/3460=7, 4.9/3494=6...(18) QB GLU 99 - HB ILE 100 OK 30 100 - 30 - 3453/3.9=12, ~2034=3...(10) QB GLU 99 - HB ILE 400 OK 28 100 - 28 - 4.0/3495=6, 3453/3.9=5...(11) HB2 GLU 41 - HB ILE 100 OK 25 97 - 26 - ~8116=3, 25=2...(15) HB2 GLU 41 - HB ILE 400 OK 25 97 - 26 - ~8116=3, 25=2...(13) HB2 GLU 125 - HB ILE 400 lone 7 87 - 8 - QG PRO 126 - HB ILE 100 poor 7 65 - 11 - 2.2/3457=1 HB2 GLU 125 - HB ILE 100 lone 7 87 - 8 - QG PRO 126 - HB ILE 400 poor 7 65 - 11 - 2.2/3457=1 HG LEU 68 - HB ILE 100 lone 3 100 - 3 - HG LEU 68 - HB ILE 400 lone 3 100 - 3 - HB2 GLU 113 - HB ILE 100 lone 3 73 - 5 - HB2 GLU 113 - HB ILE 400 lone 3 73 - 5 - QB GLU 54 - HB ILE 100 lone 2 76 - 3 - QB GLU 54 - HB ILE 400 lone 2 76 - 3 - QG PRO 38 - HB ILE 100 lone 2 100 - 2 - QG PRO 38 - HB ILE 400 lone 2 100 - 2 - HB2 GLU 81 - HB ILE 100 lone 1 65 - 1 - HB2 GLU 81 - HB ILE 400 lone 1 65 - 1 - Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 5 out of 14 assignments used, quality = 0.92: HB VAL 88 + HB ILE 400 OK 51 98 - 53 - ~1610=13, 1613/2.1=7...(18) HB VAL 88 + HB ILE 100 OK 51 98 - 52 - ~1610=13, 1613/2.1=7...(18) HG2 GLU 41 + HB ILE 100 OK 34 100 - 35 - ~8116=7, 3477/2.9=4...(14) HG2 GLU 41 + HB ILE 400 OK 34 100 - 34 - ~8116=7, 3477/3.0=4...(14) QG GLU 99 + HB ILE 400 OK 24 73 - 32 - 4.7/3495=7, 3450/3.9=5...(12) QG GLU 99 - HB ILE 100 OK 23 73 - 31 - 4.7/3495=9, 1613/2.1=4...(11) HB2 PRO 126 - HB ILE 100 OK 17 100 - 16 - 3477/2.9=2, 1613/2.1=2...(4) HB2 PRO 126 - HB ILE 400 OK 17 100 - 16 - 3477/3.0=2, 1613/2.1=2...(4) HB2 LEU 87 - HB ILE 400 OK 15 95 - 16 - 1613/2.1=2, 3477/3.0=2...(6) HB2 LEU 87 - HB ILE 100 OK 15 95 - 16 - 1613/2.1=2, 3477/2.9=2...(6) QG GLU 125 - HB ILE 400 lone 9 97 - 9 - QG GLU 125 - HB ILE 100 lone 9 97 - 9 - QB GLN 107 - HB ILE 100 lone 7 92 - 7 - QB GLN 107 - HB ILE 400 lone 7 92 - 7 - Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 2 out of 10 assignments used, quality = 0.98: HB2 PRO 97 + HB ILE 100 OK 88 99 - 88 - 2727/3.2=16, 3395/2.9=16...(30) HB2 PRO 97 + HB ILE 400 OK 87 99 - 88 - 2727/3.2=16, 3395/3.0=15...(30) HB3 PHE 50 - HB ILE 100 lone 7 68 - 10 - 4.1/776=2, 2727/3.2=1 HB3 PHE 50 - HB ILE 400 lone 7 68 - 10 - 4.1/776=2, 2727/3.2=1 HB2 CYS 69 - HB ILE 400 lone 6 95 - 6 - 246/3.9=1 HB2 CYS 69 - HB ILE 100 lone 6 95 - 6 - 246/3.9=1 HG2 MET 83 - HB ILE 400 lone 5 99 - 5 - 2727/3.2=1 HG2 MET 83 - HB ILE 100 lone 5 99 - 5 - 2727/3.2=1 HD3 ARG 44 - HB ILE 400 lone 3 83 - 4 - HD3 ARG 44 - HB ILE 100 lone 3 83 - 4 - Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 2 out of 14 assignments used, quality = 0.97: HD3 PRO 97 + HB ILE 100 OK 82 100 - 82 - 3378=13, 4.7/3464=10...(29) HD3 PRO 97 + HB ILE 400 OK 82 100 - 82 - 3378=13, 4.7/3464=10...(31) QD ARG 103 - HB ILE 400 OK 43 96 - 45 - 3551/3.0=7, 1614/2.1=5...(18) QD ARG 103 - HB ILE 100 OK 41 96 - 44 - 3551/3.0=7, 1614/2.1=5...(18) HA LEU 73 - HB ILE 400 OK 27 100 - 27 - 1614/2.1=3, 2.9/3463=3...(11) HA LEU 73 - HB ILE 100 OK 26 100 - 26 - 1614/2.1=3, 2.9/3463=3...(11) HD2 ARG 70 - HB ILE 400 OK 12 100 - 12 - 2592/3.0=2, 2601/3.9=2 HD2 ARG 70 - HB ILE 100 OK 12 100 - 11 - 2592/3.0=2, 2601/3.9=2 QD ARG 124 - HB ILE 400 lone 5 97 - 5 - QD ARG 124 - HB ILE 100 lone 4 97 - 4 - HB2 PHE 50 - HB ILE 100 lone 4 65 - 7 - 4.1/776=1 HB2 PHE 50 - HB ILE 400 lone 4 65 - 7 - 4.1/776=1 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 = 0.93: HA GLN 101 + HB ILE 400 OK 75 100 - 75 - 471/4.2=15, 3.0/3494=11...(25) HA GLN 101 + HB ILE 100 OK 72 100 - 73 - 3.0/3494=16, ~474=10...(23) Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 4.58 A): 4 out of 16 assignments used, quality = 0.95: HD3 PRO 97 + HA ILE 100 OK 54 87 - 62 - 3378/3.0=8, 1614/3.2=7...(26) HD3 PRO 97 + HA ILE 400 OK 54 87 - 62 - 3378/3.0=8, 1614/3.2=7...(26) QD ARG 103 + HA ILE 400 OK 51 97 - 53 - 3551=9, 2.5/3549=9...(21) QD ARG 103 + HA ILE 100 OK 49 97 - 51 - 3551=9, 2.5/3549=8...(20) HA LEU 73 - HA ILE 400 OK 21 85 - 25 - 2.9/3462=5, 1614/3.2=2...(12) HA LEU 73 - HA ILE 100 OK 21 85 - 25 - 2.9/3462=5, 1614/3.2=2...(12) HD2 ARG 108 - HA ILE 400 OK 19 89 - 21 - 3638=4, 3657/3.0=4...(8) HD2 ARG 108 - HA ILE 100 OK 18 89 - 20 - 3638=4, 3657/3.0=4...(8) HD2 ARG 70 - HA ILE 400 OK 10 68 - 15 - 2592=2, 3.0/2594=2...(6) HD2 ARG 70 - HA ILE 100 OK 10 68 - 15 - 2592=2, 3.0/2594=2...(6) HB2 PHE 50 - HA ILE 100 lone 7 100 - 7 - 4.1/771=1 HB2 PHE 50 - HA ILE 400 lone 7 100 - 7 - 4.1/771=1 QD ARG 46 - HA ILE 400 lone 4 100 - 4 - QD ARG 46 - HA ILE 100 lone 4 100 - 4 - HB2 PHE 47 - HA ILE 400 lone 3 85 - 3 - 4.4/3496=1 HB2 PHE 47 - HA ILE 100 lone 3 85 - 3 - 4.4/3496=1 Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 4 assignments used, low quality = 0.25: QD1 LEU 62 - HA ILE 100 OK 14 65 - 21 - 8305=5, ~2310=3, ~2262=2...(8) QD1 LEU 62 - HA ILE 400 OK 13 65 - 20 - 8305=5, ~2310=2, ~2262=2...(8) ?HB3 LEU 73 - HA ILE 400 poor 9 72 - 13 - 1140/3.6=4, 3463/3.0=2...(5) ?HB3 LEU 73 - HA ILE 100 poor 9 72 - 13 - 1140/3.6=3, 3463/3.0=2...(5) Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 96 + HB ILE 100 OK 82 100 - 82 - 1609/2.1=20, 2.1/3464=18...(24) QD1 LEU 96 + HB ILE 400 OK 82 100 - 82 - 1609/2.1=20, 2.1/3464=18...(24) ?HB3 LEU 73 - HB ILE 400 OK 19 76 - 26 - 1140/4.2=4, 1609/2.1=4...(7) ?HB3 LEU 73 - HB ILE 100 OK 19 76 - 24 - 1609/2.1=4, 3468/2.9=4...(7) Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 96 + HB ILE 100 OK 86 100 - 86 - 3465/2.1=24, 3472/3.2=21...(26) QD2 LEU 96 + HB ILE 400 OK 86 100 - 86 - 3465/2.1=24, 3472/3.2=19...(28) 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 100 OK 67 100 - 67 - 2.1/1609=15, 3472/3.0=12...(21) QD2 LEU 96 + QG2 ILE 400 OK 66 100 - 66 - 2.1/1609=15, 3472/3.2=11...(19) 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 61 99 - 62 - 3473=14, 2723/2.1=8...(23) HG3 LYS 80 - HG12 ILE 100 lone 8 98 - 8 - 2890/4.6=2, 2723/2.1=1 HG3 LYS 80 - HG12 ILE 400 lone 8 98 - 8 - 2890/5.3=1, 2723/2.1=1 ?HB3 LEU 73 - HG12 ILE 100 lone 1 97 - 1 - ?HB3 LEU 73 - HG12 ILE 400 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 82 100 - 82 - 3.2=70, 1617/3.9=7...(15) QD1 ILE 100 + HG12 ILE 100 OK 78 78 - 100 - 2.1=100 QG2 ILE 100 + HG12 ILE 400 OK 66 100 - 66 - 1611=8, 3.2/3466=7...(31) QD1 ILE 100 + HG12 ILE 400 OK 48 78 - 62 - 2.1/3466=11, 2722=10...(22) HB3 LEU 96 - HG12 ILE 100 OK 32 87 - 37 - 3.1/3469=4, 3.1/3468=4...(14) HB3 LEU 96 - HG12 ILE 400 OK 32 87 - 37 - 3.1/3469=4, 3.1/3468=4...(14) QG1 VAL 88 - HG12 ILE 100 OK 24 100 - 25 - 2.1/8230=4, 8198=3...(10) QG1 VAL 88 - HG12 ILE 400 OK 24 100 - 24 - 2.1/8230=4, 8198=3...(10) QG1 VAL 77 - HG12 ILE 100 lone 4 100 - 4 - QD2 LEU 86 - HG12 ILE 100 lone 4 96 - 4 - QG1 VAL 77 - HG12 ILE 400 lone 4 100 - 4 - QD2 LEU 86 - HG12 ILE 400 lone 4 96 - 4 - QG2 VAL 77 - HG12 ILE 100 lone 4 90 - 4 - QG2 VAL 77 - HG12 ILE 400 lone 3 90 - 4 - QD2 LEU 118 - HG12 ILE 100 lone 1 95 - 2 - QD2 LEU 118 - HG12 ILE 400 lone 1 95 - 1 - ?HB3 LEU 73 - HG12 ILE 100 lone 1 100 - 1 - ?HB3 LEU 73 - HG12 ILE 400 lone 1 100 - 1 - Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 4.62 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 96 + HG12 ILE 100 OK 87 100 - 87 - 1609/3.2=19, ~3472=17...(27) QD1 LEU 96 + HG12 ILE 400 OK 86 100 - 86 - 1609/3.2=18, 2.1/3469=17...(27) ?HB3 LEU 73 - HG12 ILE 400 OK 20 76 - 27 - 3463/3.0=4, 1609/3.2=4...(6) ?HB3 LEU 73 - HG12 ILE 100 OK 20 76 - 26 - 3463/2.9=4, 1609/3.2=4...(6) 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 100 OK 92 100 - 92 - 3472/2.1=26, 3465/3.2=23...(35) QD2 LEU 96 + HG12 ILE 400 OK 92 100 - 92 - 3472/2.1=24, 3465/3.2=23...(36) Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.19 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 96 + HG13 ILE 100 OK 87 100 - 87 - ~3472=21, 1609/3.2=20...(21) QD1 LEU 96 + HG13 ILE 400 OK 87 100 - 87 - 1609/3.2=20, ~3472=19...(22) ?HB3 LEU 73 - HG13 ILE 400 OK 18 76 - 24 - 3468/1.8=5, 3463/3.0=5...(6) ?HB3 LEU 73 - HG13 ILE 100 OK 18 76 - 24 - 3468/1.8=5, 3463/2.9=4...(6) 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 100 OK 90 100 - 90 - 3472/2.1=26, 3465/3.2=24...(23) QD2 LEU 96 + HG13 ILE 400 OK 90 100 - 90 - 3472/2.1=24, 3465/3.2=24...(24) 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 68 100 - 69 - 3465/3.0=14, 8182/8114=9...(23) QD2 LEU 96 + QD1 ILE 400 OK 63 100 - 63 - 3465/3.2=13, 3464/3.2=8...(23) 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 63 100 - 64 - 3466=17, 2.1/2723=9...(23) HB3 LEU 122 - HG13 ILE 400 OK 11 96 - 11 - 2722/2.1=2, 429/3.0=1 HB3 LEU 122 - HG13 ILE 100 OK 11 96 - 11 - 2722/2.1=2, 429/2.9=1 QG ARG 66 - HG13 ILE 400 lone 9 97 - 10 - 2722/2.1=1 QG ARG 66 - HG13 ILE 100 lone 9 97 - 9 - 2722/2.1=1 QG ARG 74 - HG13 ILE 100 lone 7 100 - 6 - QG ARG 74 - HG13 ILE 400 lone 7 100 - 6 - 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 100 lone 0 51 - 0 - ?HB3 LEU 73 - HG13 ILE 400 lone 0 51 - 0 - Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 5 out of 22 assignments used, quality = 0.95: HB3 PRO 97 + HG13 ILE 100 OK 54 81 - 67 - 1.8/3395=10, ~2727=8...(27) HB3 PRO 97 + HG13 ILE 400 OK 54 81 - 67 - 1.8/3395=10, ~2727=8...(27) HB2 GLN 101 + HG13 ILE 400 OK 42 100 - 42 - 2725/2.1=5, ~3460=5...(17) HB2 GLN 101 + HG13 ILE 100 OK 41 100 - 41 - 2725/2.1=5, ~3460=5...(17) HG3 GLN 101 + HG13 ILE 400 OK 36 100 - 36 - 4090/1.8=5, 2725/2.1=5...(14) HG3 GLN 101 - HG13 ILE 100 OK 35 100 - 35 - 4090/1.8=5, 2725/2.1=4...(14) QB GLU 99 - HG13 ILE 100 OK 28 97 - 29 - 3453/4.6=10, ~2230=3...(11) QB GLU 99 - HG13 ILE 400 OK 28 97 - 29 - 4.0/233=7, 3453/5.3=3...(12) HB2 GLU 41 - HG13 ILE 100 OK 27 100 - 27 - ~8116=5, 2725/2.1=3...(14) HB2 GLU 41 - HG13 ILE 400 OK 26 100 - 27 - ~8116=4, 2725/2.1=3...(13) QG PRO 126 - HG13 ILE 100 OK 11 96 - 11 - 2.2/3475=1, 2725/2.1=1...(4) QG PRO 126 - HG13 ILE 400 OK 11 96 - 11 - 2.2/3475=1, 2725/2.1=1...(4) HB3 PRO 58 - HG13 ILE 100 poor 10 85 - 11 - ~8116=3, 2725/2.1=2...(4) HB3 PRO 58 - HG13 ILE 400 lone 8 85 - 10 - ~8116=2, 2725/2.1=2, 3476/1.8=1 HB2 GLU 125 - HG13 ILE 100 lone 7 100 - 7 - HB2 GLU 125 - HG13 ILE 400 lone 7 100 - 7 - HG LEU 68 - HG13 ILE 100 lone 4 90 - 4 - ~2504=1 HG LEU 68 - HG13 ILE 400 lone 4 90 - 4 - ~2504=1 QG PRO 38 - HG13 ILE 100 lone 2 97 - 2 - QG PRO 38 - HG13 ILE 400 lone 2 97 - 2 - HB3 PRO 38 - HG13 ILE 100 lone 1 73 - 1 - HB3 PRO 38 - HG13 ILE 400 lone 1 73 - 1 - Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 6 out of 14 assignments used, quality = 0.93: HB VAL 88 + HG13 ILE 400 OK 47 100 - 47 - ~1610=9, 3477/1.8=7...(17) HB VAL 88 + HG13 ILE 100 OK 47 100 - 47 - ~1610=9, 3477/1.8=7...(17) HG2 GLU 41 + HG13 ILE 100 OK 33 100 - 34 - ~8116=9, 3477/1.8=5...(15) HG2 GLU 41 + HG13 ILE 400 OK 33 100 - 33 - ~8116=8, 3477/1.8=5...(14) QG GLU 99 + HG13 ILE 400 OK 26 89 - 30 - 4.7/233=8, 3477/1.8=4...(11) QG GLU 99 + HG13 ILE 100 OK 25 89 - 28 - 4.7/233=9, 3477/1.8=4...(10) HB2 PRO 126 - HG13 ILE 100 OK 14 98 - 14 - 3477/1.8=2, 3457/2.9=2...(4) HB2 PRO 126 - HG13 ILE 400 OK 14 98 - 14 - 3477/1.8=2, 3457/3.0=2...(4) HB2 LEU 87 - HG13 ILE 100 OK 12 99 - 12 - 3477/1.8=2, 1613/3.2=2...(4) HB2 LEU 87 - HG13 ILE 400 OK 12 99 - 12 - 3477/1.8=2, 1613/3.2=2...(4) QG GLU 125 - HG13 ILE 100 lone 6 89 - 7 - 3477/1.8=1 QG GLU 125 - HG13 ILE 400 lone 6 89 - 7 - 3477/1.8=1 QB GLN 107 - HG13 ILE 100 lone 5 78 - 7 - QB GLN 107 - HG13 ILE 400 lone 5 78 - 6 - Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 6 out of 24 assignments used, quality = 0.95: HB2 GLN 101 + HG12 ILE 400 OK 42 99 - 42 - 2725/2.1=5, 3.0/4096=4...(17) HB2 GLN 101 + HG12 ILE 100 OK 41 99 - 41 - 2725/2.1=5, 3.0/4096=4...(17) HB3 PRO 97 + HG12 ILE 100 OK 39 63 - 62 - 3.0/3375=8, 2.3/3386=8...(25) HB3 PRO 97 + HG12 ILE 400 OK 39 63 - 62 - 3.0/3375=8, 2.3/3386=8...(25) HG3 GLN 101 + HG12 ILE 400 OK 38 97 - 39 - 1.8/4096=6, 4090=4...(16) HG3 GLN 101 + HG12 ILE 100 OK 37 97 - 38 - 1.8/4096=6, 4090=4...(16) HB2 GLU 41 - HG12 ILE 100 OK 23 97 - 23 - ~8116=4, 2725/2.1=3...(10) HB2 GLU 41 - HG12 ILE 400 OK 22 97 - 23 - ~8116=4, 2725/2.1=3...(10) QB GLU 99 - HG12 ILE 100 OK 21 89 - 24 - 3453/4.6=8, 2.1/2230=4...(9) QB GLU 99 - HG12 ILE 400 OK 20 89 - 23 - 4.0/237=5, 2.1/2230=4...(9) HB3 PRO 58 - HG12 ILE 100 OK 12 96 - 13 - ~8116=2, 2725/2.1=2 HB3 PRO 58 - HG12 ILE 400 OK 11 96 - 12 - ~8116=2, 2725/2.1=1 QG PRO 126 - HG12 ILE 100 OK 10 100 - 10 - 2.2/3477=1, 2725/2.1=1 QG PRO 126 - HG12 ILE 400 OK 10 100 - 10 - 2.2/3477=1, 2725/2.1=1 HB2 GLU 125 - HG12 ILE 100 lone 7 100 - 7 - HB2 GLU 125 - HG12 ILE 400 lone 7 100 - 7 - QB PRO 75 - HG12 ILE 100 lone 5 68 - 7 - 2.9/3482=1 QB PRO 75 - HG12 ILE 400 lone 5 68 - 7 - 2.9/3482=1 HG LEU 68 - HG12 ILE 100 lone 3 76 - 4 - 2.1/2504=2 HG LEU 68 - HG12 ILE 400 lone 3 76 - 4 - 2.1/2504=1 QG PRO 38 - HG12 ILE 100 lone 1 89 - 1 - HB3 PRO 38 - HG12 ILE 100 lone 1 89 - 1 - QG PRO 38 - HG12 ILE 400 lone 1 89 - 1 - HB3 PRO 38 - HG12 ILE 400 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 = 0.93: HB VAL 88 + HG12 ILE 100 OK 41 100 - 41 - 2.1/8230=7, ~1610=7...(12) HB VAL 88 + HG12 ILE 400 OK 41 100 - 41 - ~1610=7, 2.1/8230=7...(12) HG2 GLU 41 + HG12 ILE 100 OK 28 100 - 28 - ~8116=7, 3475/1.8=4...(11) HG2 GLU 41 + HG12 ILE 400 OK 28 100 - 28 - ~8116=7, 3475/1.8=4...(11) QG GLU 99 + HG12 ILE 400 OK 23 89 - 27 - 4.7/3492=5, 3450/5.3=3...(12) QG GLU 99 + HG12 ILE 100 OK 23 89 - 26 - 3450/4.6=7, 3475/1.8=3...(11) HB2 PRO 126 + HG12 ILE 100 OK 13 98 - 13 - 3475/1.8=2, 1613/3.2=1...(4) HB2 PRO 126 + HG12 ILE 400 OK 13 98 - 13 - 3475/1.8=2, 1613/3.2=1...(4) HB2 LEU 87 + HG12 ILE 100 OK 11 99 - 11 - 1613/3.2=1, 3475/1.8=1...(4) HB2 LEU 87 + HG12 ILE 400 OK 11 99 - 11 - 1613/3.2=1, 3475/1.8=1...(4) QG GLU 125 - HG12 ILE 100 lone 6 89 - 7 - QG GLU 125 - HG12 ILE 400 lone 6 89 - 7 - QB GLN 107 - HG12 ILE 100 lone 5 78 - 7 - 4.0/1250=1 QB GLN 107 - HG12 ILE 400 lone 5 78 - 7 - 4.0/1250=1 Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 2 out of 14 assignments used, quality = 0.99: HD3 PRO 97 + HG13 ILE 100 OK 88 100 - 88 - 3.0/3395=13, ~3375=13...(32) HD3 PRO 97 + HG13 ILE 400 OK 88 100 - 88 - 3.0/3395=13, ~3375=13...(32) QD ARG 103 - HG13 ILE 400 OK 40 96 - 42 - 3551/3.9=7, 2728/2.1=5...(19) QD ARG 103 - HG13 ILE 100 OK 39 96 - 42 - 3551/3.9=7, 2728/2.1=5...(19) HA LEU 73 - HG13 ILE 400 OK 27 100 - 26 - 2728/2.1=3, 1614/3.2=3...(11) HA LEU 73 - HG13 ILE 100 OK 27 100 - 26 - 2728/2.1=3, 3459/2.9=3...(11) HD2 ARG 70 - HG13 ILE 100 OK 10 100 - 10 - 2592/3.9=2, 2601/4.6=2...(5) HD2 ARG 70 - HG13 ILE 400 OK 10 100 - 10 - 2592/3.9=2, 2601/5.3=2...(5) QD ARG 124 - HG13 ILE 400 lone 4 97 - 4 - QD ARG 124 - HG13 ILE 100 lone 4 97 - 4 - HB2 PHE 50 - HG13 ILE 100 lone 4 65 - 6 - HB2 PHE 50 - HG13 ILE 400 lone 4 65 - 6 - QD ARG 46 - HG13 ILE 100 lone 3 78 - 3 - QD ARG 46 - HG13 ILE 400 lone 3 78 - 3 - Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 8 out of 22 assignments used, quality = 0.83: HA VAL 104 + HG13 ILE 100 OK 21 97 - 22 - ~1676=3, 3572/4.6=3...(10) HA ARG 66 + HG13 ILE 400 OK 21 95 - 23 - 183/1.8=3, 2430/3.2=2...(11) HA VAL 104 + HG13 ILE 400 OK 21 97 - 22 - ~1676=3, 452/2.1=3...(10) HA ARG 66 + HG13 ILE 100 OK 21 95 - 22 - 183/1.8=3, 2430/3.2=2...(11) HA LYS 80 + HG13 ILE 400 OK 19 100 - 19 - 730=3, 3.0/2859=2...(7) HA LYS 80 + HG13 ILE 100 OK 19 100 - 19 - 730=3, 3.0/2859=2...(7) HD3 PRO 112 + HG13 ILE 100 OK 18 85 - 22 - 1616/3.2=2, 2.3/629=2...(13) HD3 PRO 112 + HG13 ILE 400 OK 18 85 - 22 - 1616/3.2=2, 2.3/629=2...(13) HA GLU 113 - HG13 ILE 100 lone 8 97 - 8 - ~1272=2, 3845/3.2=1, 8155/3470=1 HA GLU 113 - HG13 ILE 400 lone 8 97 - 8 - ~1272=2, 8155/3470=1, 3845/3.2=1 HD3 PRO 58 - HG13 ILE 100 poor 8 63 - 12 - ~8116=3, ~8117=1, ~2725=1 HD3 PRO 58 - HG13 ILE 400 poor 7 63 - 11 - ~8116=3, ~8117=1 HA LEU 62 - HG13 ILE 400 lone 3 99 - 3 - HA LEU 62 - HG13 ILE 100 lone 3 99 - 3 - HA3 GLY 94 - HG13 ILE 400 lone 3 100 - 3 - HA3 GLY 94 - HG13 ILE 100 lone 3 100 - 3 - HA LEU 84 - HG13 ILE 100 lone 2 73 - 3 - HA LEU 84 - HG13 ILE 400 lone 2 73 - 3 - HA2 GLY 94 - HG13 ILE 100 lone 1 57 - 2 - HA2 GLY 94 - HG13 ILE 400 lone 1 57 - 2 - 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 = 0.98: HD2 PRO 97 + HG12 ILE 100 OK 86 98 - 88 - 3375=19, 2.3/3386=11...(32) HD2 PRO 97 + HG12 ILE 400 OK 86 98 - 87 - 3375=19, 2.3/3386=11...(32) HA ARG 66 - HG12 ILE 400 OK 33 98 - 34 - 183=3, 3.0/942=3...(15) HA ARG 66 - HG12 ILE 100 OK 33 98 - 34 - 183=3, 3.0/942=3...(15) HD3 PRO 112 - HG12 ILE 100 OK 28 100 - 28 - 2731/2.1=2, 3755/2.9=2...(14) HD3 PRO 112 - HG12 ILE 400 OK 27 100 - 27 - 2731/2.1=2, 1616/3.2=2...(14) HA VAL 104 - HG12 ILE 100 OK 25 96 - 26 - ~1676=3, 3572/4.6=3...(9) HA VAL 104 - HG12 ILE 400 OK 24 96 - 26 - ~1676=3, 452/2.1=3...(9) HD3 PRO 58 - HG12 ILE 100 OK 18 99 - 18 - ~8116=3, 2731/2.1=2...(5) HD3 PRO 58 - HG12 ILE 400 OK 16 99 - 16 - ~8116=3, 2731/2.1=2...(4) HD2 PRO 126 - HG12 ILE 100 OK 14 95 - 15 - 3.0/3477=2, 2731/2.1=1...(4) HD2 PRO 126 - HG12 ILE 400 OK 14 95 - 15 - 3.0/3477=2, 2731/2.1=1...(4) HA GLU 113 - HG12 ILE 100 OK 12 97 - 12 - ~1272=2, 8155/3468=1, 3845/3.2=1 HA GLU 113 - HG12 ILE 400 OK 12 97 - 12 - ~1272=2, 8155/3468=1, 3845/3.2=1 HA LYS 80 - HG12 ILE 400 OK 11 85 - 13 - 730/1.8=3, 4.1/3466=2...(5) HA LYS 80 - HG12 ILE 100 OK 11 85 - 12 - 730/1.8=2, 4.1/3466=2...(5) HD3 PRO 98 - HG12 ILE 100 poor 7 68 - 10 - 3.8/3476=3, 2731/2.1=1...(4) HD3 PRO 98 - HG12 ILE 400 poor 7 68 - 10 - 3.8/3476=3, 2731/2.1=1...(4) HA GLU 54 - HG12 ILE 100 lone 5 78 - 7 - 2731/2.1=1 HA3 GLY 94 - HG12 ILE 100 lone 5 81 - 6 - HA3 GLY 94 - HG12 ILE 400 lone 5 81 - 6 - HA GLU 54 - HG12 ILE 400 lone 4 78 - 6 - HA LEU 62 - HG12 ILE 400 lone 3 63 - 5 - HA LEU 62 - HG12 ILE 100 lone 3 63 - 5 - HA GLU 81 - HG12 ILE 400 lone 2 73 - 3 - ~1047=1 HA GLU 81 - HG12 ILE 100 lone 2 73 - 3 - ~1047=1 HA2 GLY 110 - HG12 ILE 100 lone 2 97 - 2 - HA2 GLY 110 - HG12 ILE 400 lone 2 97 - 2 - HA ARG 48 - HG12 ILE 100 lone 2 71 - 3 - HA ARG 48 - HG12 ILE 400 lone 2 71 - 3 - QA GLY 128 - HG12 ILE 100 lone 0 60 - 1 - QA GLY 128 - HG12 ILE 400 lone 0 60 - 1 - 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 93 93 - 100 - 3.9=100 HA ILE 100 + HG12 ILE 400 OK 77 93 - 83 - 2734/1.8=16, 2732/2.1=14...(26) HD2 PRO 75 - HG12 ILE 100 poor 9 71 - 12 - 2732/2.1=2, 426/2.9=2...(5) HD2 PRO 75 - HG12 ILE 400 poor 9 71 - 12 - 2732/2.1=2, 426/3.0=2...(5) HA GLU 90 - HG12 ILE 100 lone 2 95 - 2 - HA GLU 90 - HG12 ILE 400 lone 2 95 - 2 - HA ALA 43 - HG12 ILE 400 lone 1 76 - 2 - HA ALA 43 - HG12 ILE 100 lone 1 76 - 2 - HB3 SER 79 - HG12 ILE 100 lone 1 63 - 2 - HB3 SER 79 - HG12 ILE 400 lone 1 63 - 2 - Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 2 out of 32 assignments used, quality = 0.97: HD2 PRO 97 + HB ILE 100 OK 82 98 - 83 - 3375/2.9=13, 4.7/3464=12...(29) HD2 PRO 97 + HB ILE 400 OK 82 98 - 83 - 3375/3.0=13, 4.7/3464=12...(29) HD3 PRO 112 - HB ILE 100 OK 34 100 - 34 - 3755=3, ~3777=3...(18) HD3 PRO 112 - HB ILE 400 OK 33 100 - 34 - 3755=3, ~3777=3...(18) HA VAL 104 - HB ILE 400 OK 32 96 - 34 - ~737=5, ~1676=4...(14) HA VAL 104 - HB ILE 100 OK 32 96 - 33 - ~737=5, ~1676=4...(14) HA ARG 66 - HB ILE 400 OK 27 98 - 28 - 2430/2.1=3, 183/3.0=3...(12) HA ARG 66 - HB ILE 100 OK 27 98 - 27 - 2430/2.1=3, 183/2.9=3...(12) HD2 PRO 126 - HB ILE 100 OK 15 95 - 16 - 3.0/3457=2, ~1613=1, 2731/3.2=1 HD2 PRO 126 - HB ILE 400 OK 15 95 - 16 - 3.0/3457=2, ~1613=1, 2731/3.2=1 HD3 PRO 58 - HB ILE 100 OK 14 99 - 15 - ~8116=3, 2731/3.2=2...(5) HD3 PRO 98 - HB ILE 400 OK 13 68 - 19 - 3.8/3458=9, 3.8/3456=5...(4) HD3 PRO 58 - HB ILE 400 OK 13 99 - 13 - ~8116=2, 2731/3.2=2...(4) HD3 PRO 98 - HB ILE 100 OK 13 68 - 19 - 3.8/3458=9, 3.8/3456=5...(4) HA GLU 113 - HB ILE 100 OK 11 97 - 11 - 3845/2.1=2, ~1272=2, 8155/3463=2 HA GLU 113 - HB ILE 400 OK 11 97 - 11 - 3845/2.1=2, ~1272=2, 8155/3463=2 HA LYS 80 - HB ILE 400 OK 11 85 - 12 - 4.1/430=3, 730/3.0=2...(5) HA LYS 80 - HB ILE 100 OK 10 85 - 12 - 4.1/430=2, 730/2.9=2...(5) HA GLU 54 - HB ILE 100 lone 4 78 - 5 - 2731/3.2=1 HA GLU 54 - HB ILE 400 lone 4 78 - 5 - HA3 GLY 94 - HB ILE 400 lone 3 81 - 4 - HA3 GLY 94 - HB ILE 100 lone 3 81 - 4 - HA LEU 62 - HB ILE 400 lone 3 63 - 5 - HA ARG 48 - HB ILE 400 lone 3 71 - 5 - 2001/4.2=2 HA LEU 62 - HB ILE 100 lone 3 63 - 5 - HA ARG 48 - HB ILE 100 lone 3 71 - 4 - 2001/4.5=2 HA2 GLY 110 - HB ILE 400 lone 3 97 - 3 - HA2 GLY 110 - HB ILE 100 lone 3 97 - 3 - HA GLU 81 - HB ILE 100 lone 2 73 - 3 - ~1047=1 HA GLU 81 - HB ILE 400 lone 2 73 - 3 - QA GLY 128 - HB ILE 400 lone 0 60 - 1 - QA GLY 128 - HB ILE 100 lone 0 60 - 1 - Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 6 out of 16 assignments used, quality = 0.78: HA ARG 123 + QD1 ILE 100 OK 30 89 - 34 - 4.2/2729=14, 2.5/4039=4...(10) HA ARG 123 + QD1 ILE 400 OK 29 89 - 33 - 4.2/2729=12, 2.5/4039=4...(9) HA LEU 122 + QD1 ILE 400 OK 24 100 - 24 - 3.0/2722=3, 4001/2.1=3...(11) HA LEU 122 + QD1 ILE 100 OK 24 100 - 24 - 3.0/2722=3, 4001/2.1=3...(12) HA ARG 108 + QD1 ILE 100 OK 13 99 - 13 - 3634=1, 3.0/3645=1, 3.3/3629=1 HA ARG 108 + QD1 ILE 400 OK 13 99 - 13 - 3.0/3645=1, 3.3/3629=1, 3634=1 HA ALA 61 - QD1 ILE 400 lone 9 99 - 9 - ~8143=6 HA ALA 61 - QD1 ILE 100 lone 9 99 - 9 - ~8143=6 HA GLN 107 - QD1 ILE 100 lone 8 87 - 9 - HA GLN 107 - QD1 ILE 400 lone 8 87 - 9 - HB2 SER 111 - QD1 ILE 100 lone 5 100 - 5 - 4.9/2731=1 HB2 SER 111 - QD1 ILE 400 lone 5 100 - 5 - 4.9/2731=1 HB THR 56 - QD1 ILE 100 lone 1 85 - 2 - HB THR 56 - QD1 ILE 400 lone 1 85 - 2 - HA3 GLY 110 - QD1 ILE 100 lone 1 60 - 2 - HA3 GLY 110 - QD1 ILE 400 lone 1 60 - 2 - Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 2 out of 2 assignments used, quality = 0.69: QE TYR 52 + QD1 ILE 400 OK 47 100 - 47 - 2.2/3486=16, 237=10...(11) QE TYR 52 + QD1 ILE 100 OK 42 100 - 42 - 2.2/3486=15, 237=6...(11) Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A): 2 out of 2 assignments used, quality = 0.66: QD TYR 52 + QD1 ILE 400 OK 42 98 - 43 - 2.2/3485=20, 249=6...(8) QD TYR 52 + QD1 ILE 100 OK 40 98 - 41 - 2.2/3485=18, 55/8114=6...(9) Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 6 out of 10 assignments used, quality = 0.89: H LEU 96 + QD1 ILE 100 OK 46 95 - 49 - 4.6/3472=18, 1673/3.0=10...(7) H LEU 96 + QD1 ILE 400 OK 45 95 - 48 - 4.6/3472=16, 1673/3.2=9...(7) QD PHE 92 + QD1 ILE 100 OK 31 100 - 32 - 140/8114=7, 1673/3.0=5...(9) QD PHE 92 + QD1 ILE 400 OK 27 100 - 27 - 1673/3.2=5, 3.7/3231=4...(8) HE22 GLN 59 + QD1 ILE 100 OK 12 99 - 12 - 1673/3.0=2, ~851=2...(4) HE22 GLN 59 + QD1 ILE 400 OK 12 99 - 12 - 1673/3.2=2, ~851=2...(4) HE22 GLN 107 - QD1 ILE 100 lone 6 78 - 8 - HE22 GLN 107 - QD1 ILE 400 lone 6 78 - 8 - H PHE 50 - QD1 ILE 100 lone 6 65 - 9 - 776/3.2=2 H PHE 50 - QD1 ILE 400 lone 6 65 - 9 - 776/3.2=2 Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 2 out of 12 assignments used, quality = 0.96: H ILE 100 + QD1 ILE 100 OK 83 100 - 84 - 5.0=49, 3.0/2732=14...(17) H ILE 100 + QD1 ILE 400 OK 75 100 - 76 - 3.0/2732=12, 233/2.1=12...(24) H ARG 103 - QD1 ILE 400 OK 32 98 - 33 - 233/2.1=3, 3496/4.2=3...(15) H ARG 103 - QD1 ILE 100 OK 31 98 - 32 - 233/2.1=3, 3496/4.2=3...(14) QE PHE 47 - QD1 ILE 400 OK 17 100 - 17 - ~307=3, 3492/2.1=2...(6) QE PHE 47 - QD1 ILE 100 OK 17 100 - 17 - ~307=3, 3492/2.1=2...(6) HZ2 TRP 72 - QD1 ILE 100 OK 16 100 - 16 - 193=2, 193/3.0=2...(6) HZ2 TRP 72 - QD1 ILE 400 OK 16 100 - 16 - 193=2, 193/3.2=2...(6) H GLU 67 - QD1 ILE 400 OK 12 78 - 16 - 3492/2.1=2, 3490/2.1=2...(5) H GLU 67 - QD1 ILE 100 OK 12 78 - 15 - 3492/2.1=2, 3490/2.1=2...(5) H TRP 72 - QD1 ILE 100 lone 7 83 - 8 - 4.1/2729=1 H TRP 72 - QD1 ILE 400 lone 7 83 - 8 - 4.1/2729=1 Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.47 A): 8 out of 12 assignments used, quality = 0.95: H GLN 101 + QD1 ILE 400 OK 66 99 - 67 - 3.6/2732=13, 3491/2.1=9...(21) H GLN 101 + QD1 ILE 100 OK 63 99 - 64 - 3.6/2732=15, 3494/3.2=10...(16) H LEU 89 + QD1 ILE 400 OK 20 85 - 23 - 3491/2.1=3, 1137/2.1=3...(8) H LEU 89 + QD1 ILE 100 OK 19 85 - 23 - 3491/2.1=3, 1137/2.1=3...(8) H ALA 116 + QD1 ILE 400 OK 12 89 - 14 - 3491/2.1=1, 1677/3.2=1 H ALA 116 + QD1 ILE 100 OK 12 89 - 14 - 3491/2.1=1, 1677/3.0=1 H GLN 59 + QD1 ILE 100 OK 11 100 - 11 - 4.0/2725=2, 3491/2.1=1 H GLN 59 + QD1 ILE 400 OK 10 100 - 10 - 4.0/2725=1, 3491/2.1=1 H LEU 68 - QD1 ILE 400 lone 7 73 - 10 - 3493/2.1=1, 3491/2.1=1 H LEU 68 - QD1 ILE 100 lone 7 73 - 10 - 3493/2.1=1, 3491/2.1=1 H GLY 127 - QD1 ILE 400 lone 6 100 - 6 - H GLY 127 - QD1 ILE 100 lone 6 100 - 6 - Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 2 out of 14 assignments used, quality = 0.94: H ILE 100 + HG13 ILE 100 OK 80 96 - 84 - 4.6=60, 3.0/2734=14...(16) H ILE 100 + HG13 ILE 400 OK 72 96 - 76 - 233=14, 3.0/2734=12...(22) H ARG 103 - HG13 ILE 400 OK 20 89 - 23 - 233=4, 3488/2.1=3...(7) H ARG 103 - HG13 ILE 100 OK 20 89 - 23 - 233=4, 3488/2.1=3...(7) H GLU 67 - HG13 ILE 400 OK 14 93 - 15 - 953/1.8=3, 3.6/3480=2...(5) H GLU 67 - HG13 ILE 100 OK 13 93 - 14 - 953/1.8=3, 3.6/3480=2...(5) QE PHE 47 - HG13 ILE 400 OK 13 100 - 13 - ~307=3, 3492/1.8=2...(5) QE PHE 47 - HG13 ILE 100 OK 13 100 - 13 - ~307=3, 3492/1.8=2...(5) HZ2 TRP 72 - HG13 ILE 400 poor 10 98 - 10 - 193/2.1=2, 193/3.2=2...(4) HZ2 TRP 72 - HG13 ILE 100 lone 10 98 - 10 - 193/2.1=2, 193/3.2=2...(4) HH2 TRP 72 - HG13 ILE 400 lone 4 73 - 6 - ~193=1 HH2 TRP 72 - HG13 ILE 100 lone 4 73 - 6 - ~193=1 H TRP 72 - HG13 ILE 100 lone 3 63 - 5 - H TRP 72 - HG13 ILE 400 lone 3 63 - 5 - Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.82 A): 4 out of 12 assignments used, quality = 0.94: H GLN 101 + HG13 ILE 400 OK 70 100 - 70 - 3.6/2734=15, 4.5/430=12...(18) H GLN 101 + HG13 ILE 100 OK 65 100 - 65 - 3.6/2734=18, 3494/2.9=14...(17) H LEU 89 + HG13 ILE 100 OK 26 96 - 27 - 4.5/3475=4, 3493/1.8=4...(8) H LEU 89 + HG13 ILE 400 OK 26 96 - 27 - 4.5/3475=4, 3493/1.8=4...(8) H ALA 116 - HG13 ILE 400 OK 12 97 - 12 - 3489/2.1=2, 1677/3.2=2...(5) H ALA 116 - HG13 ILE 100 OK 12 97 - 12 - 3489/2.1=2, 1677/3.2=2...(5) H LEU 68 - HG13 ILE 100 poor 10 89 - 11 - 3493/1.8=2, 4.6/3490=1...(5) H LEU 68 - HG13 ILE 400 poor 10 89 - 11 - 3493/1.8=2, 4.6/3490=1...(5) H GLN 59 - HG13 ILE 100 lone 9 99 - 9 - 3489/2.1=2, 3493/1.8=1 H GLN 59 - HG13 ILE 400 lone 9 99 - 9 - 3489/2.1=2, 3493/1.8=1 H GLY 127 - HG13 ILE 100 lone 7 99 - 7 - 4.1/3475=1, 3489/2.1=1 H GLY 127 - HG13 ILE 400 lone 7 99 - 7 - 4.1/3475=1, 3489/2.1=1 Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 2 out of 14 assignments used, quality = 0.94: H ILE 100 + HG12 ILE 100 OK 79 96 - 82 - 4.6=55, 233/1.8=12...(15) H ILE 100 + HG12 ILE 400 OK 71 96 - 74 - 233/1.8=11, 3.0/3482=11...(22) H GLU 67 - HG12 ILE 400 OK 20 93 - 21 - 953=3, 3490/1.8=2...(9) H GLU 67 - HG12 ILE 100 OK 20 93 - 21 - 953=3, 3490/1.8=2...(8) H ARG 103 - HG12 ILE 400 OK 19 89 - 22 - 233/1.8=3, 3488/2.1=3...(6) H ARG 103 - HG12 ILE 100 OK 19 89 - 22 - 233/1.8=3, 3488/2.1=3...(6) QE PHE 47 - HG12 ILE 400 OK 18 100 - 18 - 2.2/307=4, 3490/1.8=2...(5) QE PHE 47 - HG12 ILE 100 OK 18 100 - 18 - 2.2/307=4, 3488/2.1=2...(5) HZ2 TRP 72 - HG12 ILE 400 OK 10 98 - 11 - 193/2.1=2, 193/3.2=1...(4) HZ2 TRP 72 - HG12 ILE 100 OK 10 98 - 10 - 193/2.1=2, 193/3.2=1...(4) H TRP 72 - HG12 ILE 100 lone 5 63 - 8 - 4.6/286=2 H TRP 72 - HG12 ILE 400 lone 5 63 - 8 - 4.6/286=2 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): 4 out of 14 assignments used, quality = 0.94: H GLN 101 + HG12 ILE 400 OK 65 93 - 70 - 3.6/3482=12, 1137=9...(21) H GLN 101 + HG12 ILE 100 OK 59 93 - 64 - 3494/2.9=12, 474/3.9=11...(17) H LEU 89 + HG12 ILE 100 OK 33 100 - 33 - 4.1/8230=5, 1677/3.2=4...(10) H LEU 89 + HG12 ILE 400 OK 33 100 - 33 - 4.1/8230=5, 1677/3.2=4...(10) H LEU 68 - HG12 ILE 100 OK 15 100 - 15 - 4.6/953=2, 3.6/2225=1...(7) H LEU 68 - HG12 ILE 400 OK 15 100 - 15 - 4.6/953=2, 3.6/2225=1...(7) H ALA 116 - HG12 ILE 100 OK 12 100 - 13 - 1677/3.2=2, 3494/2.9=1...(5) H ALA 116 - HG12 ILE 400 OK 12 100 - 12 - 1677/3.2=2, 3494/3.0=1...(5) H GLN 59 - HG12 ILE 100 poor 8 81 - 10 - 4.6/863=1, 3491/1.8=1 H GLN 59 - HG12 ILE 400 poor 8 81 - 10 - 4.6/863=1 H GLY 127 - HG12 ILE 100 lone 5 81 - 6 - 4.1/3477=1 H GLY 127 - HG12 ILE 400 lone 5 81 - 6 - 4.1/3477=1 H SER 79 - HG12 ILE 100 lone 2 57 - 4 - H SER 79 - HG12 ILE 400 lone 2 57 - 4 - Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 4 out of 12 assignments used, quality = 0.95: H GLN 101 + HB ILE 100 OK 81 99 - 81 - 4.5=64, 474/3.0=11...(12) H GLN 101 + HB ILE 400 OK 55 99 - 56 - 3.0/3460=8, 3.6/426=8...(15) H LEU 89 + HB ILE 400 OK 24 100 - 25 - 1677/2.1=4, 3493/3.0=3...(10) H LEU 89 + HB ILE 100 OK 24 100 - 24 - 1677/2.1=4, 3493/2.9=3...(10) H ALA 116 - HB ILE 400 lone 9 100 - 9 - 1677/2.1=2, 3493/3.0=1 H ALA 116 - HB ILE 100 lone 9 100 - 9 - 1677/2.1=2, 3493/2.9=1 H LEU 68 - HB ILE 400 lone 8 98 - 8 - 3493/3.0=1, 1677/2.1=1 H LEU 68 - HB ILE 100 lone 7 98 - 7 - 3493/2.9=1, 1677/2.1=1 H GLN 59 - HB ILE 400 lone 6 93 - 6 - H GLN 59 - HB ILE 100 lone 5 93 - 6 - H GLY 127 - HB ILE 400 lone 5 93 - 5 - H GLY 127 - HB ILE 100 lone 5 93 - 5 - Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 2 out of 12 assignments used, quality = 0.97: H ILE 100 + HB ILE 100 OK 91 100 - 91 - 3.9=80, 233/2.9=10...(14) H ILE 100 + HB ILE 400 OK 69 100 - 69 - 3.0/426=9, 233/3.0=8...(24) H ARG 103 - HB ILE 400 OK 26 98 - 26 - 3496/3.0=3, 1674/2.1=3...(10) H ARG 103 - HB ILE 100 OK 25 98 - 25 - 3496/3.0=3, 1674/2.1=3...(10) QE PHE 47 - HB ILE 400 OK 13 100 - 13 - ~307=2, 1674/2.1=2...(7) QE PHE 47 - HB ILE 100 OK 13 100 - 13 - ~307=2, 1674/2.1=2...(7) HZ2 TRP 72 - HB ILE 400 OK 11 100 - 11 - 193/2.1=2, 193/3.2=1 HZ2 TRP 72 - HB ILE 100 OK 10 100 - 10 - 193/2.1=2, 193/3.2=1 H GLU 67 - HB ILE 400 poor 9 78 - 12 - 3492/3.0=2, 1674/2.1=2...(4) H GLU 67 - HB ILE 100 poor 9 78 - 12 - 3492/2.9=2, 1674/2.1=1...(4) H TRP 72 - HB ILE 400 lone 4 83 - 5 - H TRP 72 - HB ILE 100 lone 4 83 - 5 - Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 2 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 65 100 - 65 - 238=9, 4.0/1617=8...(19) H ARG 103 - HA ILE 400 OK 37 98 - 38 - 4.7/3497=5, 238=5...(13) H ARG 103 - HA ILE 100 OK 36 98 - 37 - 4.7/3497=5, 238=5...(13) QE PHE 47 - HA ILE 400 OK 11 100 - 11 - 3495/3.0=1, 1674/3.2=1...(4) QE PHE 47 - HA ILE 100 OK 11 100 - 11 - 3495/3.0=1, 1674/3.2=1...(4) HZ2 TRP 72 - HA ILE 400 lone 9 100 - 9 - 193/3.2=2, 193/4.2=1, 3495/3.0=1 HZ2 TRP 72 - HA ILE 100 lone 9 100 - 9 - 193/3.2=1, 193/4.2=1, 3495/3.0=1 H GLU 67 - HA ILE 400 lone 8 78 - 10 - 3492/3.9=1, 1674/3.2=1...(4) H GLU 67 - HA ILE 100 lone 7 78 - 10 - 3492/3.9=1, 1674/3.2=1...(4) H TRP 72 - HA ILE 400 lone 5 83 - 6 - H TRP 72 - HA ILE 100 lone 5 83 - 6 - Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.12 A): 2 out of 6 assignments used, quality = 0.56: H ALA 102 + HA ILE 400 OK 35 81 - 44 - 457/3.6=10, 230/3.0=9...(11) H ALA 102 + HA ILE 100 OK 32 81 - 40 - 4.7/474=12, 230/3.0=8...(10) H LEU 84 - HA ILE 400 lone 5 95 - 5 - 4.5/3006=1 H LEU 84 - HA ILE 100 lone 5 95 - 5 - 4.5/3006=1 H GLY 106 - HA ILE 400 lone 4 99 - 4 - 230/3.0=1 H GLY 106 - HA ILE 100 lone 4 99 - 4 - 230/3.0=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 67 99 - 68 - 4.3/1617=10, 474=9...(19) H LEU 89 - HA ILE 400 OK 23 100 - 24 - 1677/3.2=4, 3494/3.0=4...(8) H LEU 89 - HA ILE 100 OK 23 100 - 24 - 1677/3.2=4, 3494/3.0=4...(8) H ALA 116 - HA ILE 400 OK 12 100 - 12 - 1677/3.2=2, 3494/3.0=1...(5) H ALA 116 - HA ILE 100 OK 12 100 - 12 - 1677/3.2=2, 3494/3.0=1...(5) H LEU 68 - HA ILE 400 lone 9 98 - 9 - 3493/3.9=1, 1677/3.2=1 H LEU 68 - HA ILE 100 lone 9 98 - 9 - 3493/3.9=1, 1677/3.2=1 H GLN 59 - HA ILE 100 lone 8 93 - 8 - H GLN 59 - HA ILE 400 lone 8 93 - 8 - H GLY 127 - HA ILE 100 lone 5 93 - 5 - H GLY 127 - HA ILE 400 lone 5 93 - 5 - Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 4 assignments used, low quality = 0.26: H GLU 113 - QA GLY 128 OK 14 97 - 15 - ~288=6, 543/2.5=5, 548/3.8=1 H GLU 113 - QA GLY 428 OK 14 97 - 14 - ~288=6, 543/2.5=4, 548/3.8=1 H GLY 110 - QA GLY 428 lone 5 100 - 5 - 540/2.5=2 H GLY 110 - QA GLY 128 lone 5 100 - 5 - 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 = 0.97: QD1 LEU 96 + HA GLN 401 OK 83 100 - 83 - 3331=25, 3.1/3509=11...(39) QD1 LEU 96 + HA GLN 101 OK 83 100 - 83 - 3331=25, 3.1/3509=11...(39) ?HB3 LEU 73 - HA GLN 401 OK 27 75 - 36 - 1212/3.6=4, 1140/3.0=4...(8) ?HB3 LEU 73 - HA GLN 101 OK 26 75 - 34 - 1140/3.0=4, 3506/3.0=4...(8) Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 6 out of 20 assignments used, quality = 0.97: QG2 ILE 100 + HA GLN 401 OK 46 92 - 50 - 2.1/3460=6, 4.3/471=6...(24) QG2 ILE 100 + HA GLN 101 OK 44 92 - 48 - 2.1/3460=6, 1677/3.0=6...(22) QQG VAL 104 + HA GLN 101 OK 43 95 - 45 - 3597=11, 2.8/3526=7...(15) QQG VAL 104 + HA GLN 401 OK 43 95 - 45 - 3597=11, 2.8/3526=7...(16) QD1 ILE 100 + HA GLN 101 OK 42 100 - 42 - 3.2/3460=6, 3489/3.0=5...(18) QD1 ILE 100 + HA GLN 401 OK 42 100 - 42 - 3.2/3460=6, 3489/3.0=5...(18) QG1 VAL 88 - HA GLN 401 OK 10 78 - 13 - 8206/3.6=1, ~1138=1...(5) QG1 VAL 88 - HA GLN 101 poor 10 78 - 12 - 8206/3.6=1, ~1138=1...(4) QG2 VAL 77 - HA GLN 401 lone 10 100 - 10 - 2777/3.9=3 QG2 VAL 77 - HA GLN 101 lone 9 100 - 9 - 2777/3.9=3 QG1 VAL 77 - HA GLN 401 lone 7 87 - 8 - 2779/3.9=1, 8206/3.6=1 QG1 VAL 77 - HA GLN 101 lone 7 87 - 7 - 2779/3.9=1, 8206/3.6=1 QD1 LEU 122 - HA GLN 401 lone 5 90 - 6 - QD1 LEU 122 - HA GLN 101 lone 5 90 - 5 - QD2 LEU 122 - HA GLN 401 lone 4 89 - 4 - QD2 LEU 122 - HA GLN 101 lone 4 89 - 4 - ?HB3 LEU 73 - HA GLN 401 lone 3 100 - 3 - ?HB3 LEU 73 - HA GLN 101 lone 3 100 - 3 - QD2 LEU 86 - HA GLN 401 lone 2 100 - 2 - QD2 LEU 86 - HA GLN 101 lone 2 100 - 2 - Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA GLN 401 OK 91 97 - 94 - 2.1/3331=25, 1752=24...(40) QD2 LEU 96 + HA GLN 101 OK 91 97 - 94 - 2.1/3331=25, 1752=24...(40) Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 3 out of 8 assignments used, quality = 0.95: QD1 LEU 96 + HG2 GLN 401 OK 75 93 - 80 - 3331/3.9=12, 4092/1.8=12...(28) QD1 LEU 96 + HG2 GLN 101 OK 73 93 - 78 - 3331/3.9=12, 4092/1.8=12...(27) ?HB3 LEU 73 + HG2 GLN 401 OK 29 78 - 37 - 4092/1.8=6, 3513/2.9=4...(8) ?HB3 LEU 73 - HG2 GLN 101 OK 25 78 - 32 - 4092/1.8=5, 3513/3.0=4...(7) QD1 LEU 96 - QG GLN 405 OK 10 61 - 17 - 1220/4.4=7, ~8178=1...(4) QD1 LEU 96 - QG GLN 105 OK 10 61 - 17 - 1220/4.4=7, ~8178=1...(4) ?HB3 LEU 73 - QG GLN 405 lone 3 48 - 5 - 1220/4.4=3 ?HB3 LEU 73 - QG GLN 105 lone 3 48 - 5 - 1220/4.4=3 Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A): 7 out of 40 assignments used, quality = 0.91: QD1 ILE 100 + HG2 GLN 401 OK 33 100 - 33 - 2.1/4096=4, 2725/1.8=4...(15) QG2 ILE 100 + HG2 GLN 401 OK 32 92 - 35 - 4.3/4109=4, 3.2/4096=3...(18) QD1 ILE 100 + HG2 GLN 101 OK 31 100 - 31 - 2.1/4096=4, 2725/1.8=4...(13) QQG VAL 104 + HG2 GLN 401 OK 30 94 - 32 - 3596=6, 3597/3.9=6...(12) QG2 ILE 100 + HG2 GLN 101 OK 29 92 - 32 - 4.3/4109=4, 3.2/4096=3...(17) QQG VAL 104 + HG2 GLN 101 OK 29 94 - 30 - 3596=6, 3597/3.9=6...(11) QQG VAL 104 + QG GLN 105 OK 17 62 - 27 - 3601/3.4=8, 3595/2.1=7...(5) QG2 VAL 77 - HG2 GLN 401 OK 16 100 - 16 - 2777=5, 2.1/2779=2, 4.0/1015=1 QQG VAL 104 - QG GLN 405 OK 15 62 - 24 - 3601/3.4=5, 3595/2.1=4...(7) QG2 VAL 77 - HG2 GLN 101 OK 15 100 - 15 - 2777=5, 2.1/2779=2, 4.0/1015=1 QG1 VAL 77 - HG2 GLN 401 OK 13 87 - 15 - 2.1/2777=4, 2779=3, 4.0/1015=1 QG1 VAL 77 - HG2 GLN 101 OK 12 87 - 13 - 2.1/2777=4, 2779=3, 4.0/1015=1 QG1 VAL 88 - HG2 GLN 401 lone 8 78 - 10 - 2779=2 QG1 VAL 88 - HG2 GLN 101 lone 7 78 - 9 - 2779=2 QD1 LEU 122 - HG2 GLN 401 lone 5 90 - 6 - QD2 LEU 122 - HG2 GLN 401 lone 5 89 - 5 - QD1 LEU 122 - HG2 GLN 101 lone 5 90 - 5 - QG1 VAL 88 - QG GLN 405 lone 4 48 - 9 - ~518=3, 3600/2.1=1 QG1 VAL 88 - QG GLN 105 lone 4 48 - 9 - ~518=3, 3600/2.1=1 QD2 LEU 122 - HG2 GLN 101 lone 4 89 - 5 - ?HB3 LEU 73 - HG2 GLN 401 lone 3 100 - 3 - QG2 VAL 77 - QG GLN 405 lone 3 71 - 4 - QD1 ILE 100 - QG GLN 405 lone 3 70 - 4 - QG2 ILE 100 - QG GLN 405 lone 3 60 - 5 - QG2 VAL 77 - QG GLN 105 lone 3 71 - 4 - QD1 ILE 100 - QG GLN 105 lone 3 70 - 4 - QG2 ILE 100 - QG GLN 105 lone 3 60 - 5 - ?HB3 LEU 73 - HG2 GLN 101 lone 3 100 - 2 - QG1 VAL 77 - QG GLN 405 lone 2 55 - 4 - QD2 LEU 86 - HG2 GLN 401 lone 2 100 - 2 - QG1 VAL 77 - QG GLN 105 lone 2 55 - 4 - QD2 LEU 86 - HG2 GLN 101 lone 2 100 - 2 - ?HB3 LEU 73 - QG GLN 405 lone 2 70 - 3 - ?HB3 LEU 73 - QG GLN 105 lone 2 70 - 3 - QD1 LEU 122 - QG GLN 405 lone 1 58 - 2 - QD1 LEU 122 - QG GLN 105 lone 1 58 - 2 - QD2 LEU 122 - QG GLN 405 lone 1 57 - 2 - QD2 LEU 122 - QG GLN 105 lone 1 57 - 2 - QD2 LEU 86 - QG GLN 405 lone 1 70 - 1 - QD2 LEU 86 - QG GLN 105 lone 1 70 - 1 - Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.36 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 96 + HG2 GLN 401 OK 90 100 - 90 - 1752/3.9=16, 1202/3.5=16...(34) QD2 LEU 96 + HG2 GLN 101 OK 89 100 - 90 - 1752/3.9=16, 1202/3.5=16...(32) QD2 LEU 96 - QG GLN 405 OK 11 70 - 16 - 8178/2.1=3, 2.1/3503=2...(5) QD2 LEU 96 - QG GLN 105 OK 11 70 - 16 - 8178/2.1=3, 2.1/3503=2...(5) 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 91 100 - 91 - 3331/3.0=20, 3513/1.8=13...(35) QD1 LEU 96 + HB2 GLN 101 OK 91 100 - 91 - 3331/3.0=20, 3513/1.8=13...(33) ?HB3 LEU 73 - HB2 GLN 401 OK 32 76 - 42 - 4092/2.9=6, 3500/3.0=6...(9) ?HB3 LEU 73 - HB2 GLN 101 OK 29 76 - 38 - 3500/3.0=6, 3513/1.8=5...(8) QD1 LEU 96 - HB2 GLU 425 OK 14 84 - 17 - 4065/1.8=3, ~4064=3...(6) QD1 LEU 96 - HB2 GLU 125 OK 14 84 - 17 - 4065/1.8=3, ~4064=3...(6) ?HB3 LEU 73 - HB2 GLU 425 lone 1 58 - 3 - ?HB3 LEU 73 - HB2 GLU 125 lone 1 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 86 90 - 95 - 3515/1.8=18, 1752/3.0=18...(35) QD2 LEU 96 + HB2 GLN 101 OK 86 90 - 95 - 3515/1.8=18, 1752/3.0=18...(34) QD2 LEU 96 - HB2 GLU 425 OK 15 71 - 21 - 4064/1.8=5, ~4065=3...(7) QD2 LEU 96 - HB2 GLU 125 OK 15 71 - 21 - 4064/1.8=5, ~4065=3...(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 73 100 - 73 - 3516=12, 1.8/435=11...(32) HB VAL 104 - HA GLN 401 OK 27 92 - 29 - 1.9/3597=8, 4.0/3526=5...(10) HB VAL 104 - HA GLN 101 OK 27 92 - 29 - 1.9/3597=8, 4.0/3526=5...(10) HB3 GLU 125 - HA GLN 401 OK 11 92 - 11 - 1.8/435=2, 3516=2 HB3 GLU 125 - HA GLN 101 OK 10 92 - 11 - 1.8/435=2, 3516=1 HB2 LEU 93 - HA GLN 101 lone 4 83 - 5 - 3258/3331=1, 3258/3331=1 HB2 LEU 93 - HA GLN 401 lone 4 83 - 5 - 3258/3331=1, 3258/3331=1 HG LEU 122 - HA GLN 401 lone 4 90 - 4 - HG LEU 122 - HA GLN 101 lone 3 90 - 4 - HB2 LEU 65 - HA GLN 401 lone 3 100 - 3 - HB2 LEU 65 - HA GLN 101 lone 3 100 - 3 - HG LEU 118 - HA GLN 401 lone 2 90 - 2 - HG LEU 118 - HA GLN 101 lone 2 90 - 2 - QB ARG 123 - HA GLN 401 lone 1 76 - 1 - QB ARG 123 - HA GLN 101 lone 1 76 - 1 - QB ARG 70 - HA GLN 401 lone 1 63 - 1 - QB ARG 70 - HA GLN 101 lone 1 63 - 1 - HB2 ARG 74 - HA GLN 401 lone 1 60 - 1 - HB2 ARG 74 - HA GLN 101 lone 1 60 - 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 - 0 - QB ARG 46 - HA GLN 401 lone 0 68 - 0 - HB2 GLU 53 - HA GLN 101 lone 0 76 - 0 - QB ARG 46 - HA GLN 101 lone 0 68 - 0 - 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 - 78 - 3.1/3331=15, 3339=13...(35) HB2 LEU 96 + HA GLN 101 OK 77 99 - 77 - 3.1/3331=15, 3339=12...(35) HB3 LEU 68 - HA GLN 401 lone 4 76 - 5 - HB3 LEU 68 - HA GLN 101 lone 4 76 - 5 - HB3 ARG 78 - HA GLN 101 lone 3 97 - 3 - 2783/3.9=2 HB3 ARG 78 - HA GLN 401 lone 3 97 - 3 - 2783/3.9=2 QB ALA 117 - HA GLN 401 lone 2 90 - 3 - QB ALA 117 - HA GLN 101 lone 2 90 - 3 - HG3 ARG 70 - HA GLN 401 lone 2 97 - 2 - HG3 ARG 70 - HA GLN 101 lone 2 97 - 2 - QB ALA 63 - HA GLN 401 lone 1 97 - 1 - QB ALA 63 - HA GLN 101 lone 1 97 - 1 - QG ARG 108 - HA GLN 401 lone 1 97 - 1 - QG ARG 108 - HA GLN 101 lone 1 97 - 1 - ?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 = 0.99: * HG2 GLN 101 + HB3 GLN 101 OK 98 100 - 98 - 3.0=96, 437/1.8=16...(12) HG2 GLN 101 + HB3 GLN 401 OK 56 100 - 56 - 437/1.8=9, 656/3.0=8...(21) HB2 PRO 98 - HB3 GLN 401 lone 6 63 - 10 - ~3433=3, ~4094=1, ~4095=1 QG GLN 105 - HB3 GLN 401 lone 6 60 - 10 - ~1229=1 HB2 PRO 58 - HB3 GLN 401 lone 5 78 - 7 - QG GLN 105 - HB3 GLN 101 lone 5 60 - 9 - ~1229=1 HB2 PRO 98 - HB3 GLN 101 lone 5 63 - 9 - ~3433=2, ~4094=1 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 101 lone 5 78 - 7 - HG2 GLN 101 - HB3 GLU 425 lone 4 72 - 6 - HG2 GLN 101 - HB3 GLU 125 lone 4 72 - 6 - HG2 GLU 67 - HB3 GLN 401 lone 3 100 - 3 - HG2 GLU 67 - HB3 GLN 101 lone 3 100 - 3 - HG2 GLU 76 - HB3 GLN 401 lone 2 90 - 2 - HG3 GLU 60 - HB3 GLN 401 lone 2 89 - 2 - HG2 GLU 76 - HB3 GLN 101 lone 2 90 - 2 - HG3 GLU 60 - HB3 GLN 101 lone 2 89 - 2 - HG2 GLU 114 - HB3 GLN 401 lone 1 85 - 1 - HG2 GLU 114 - HB3 GLN 101 lone 1 85 - 1 - 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 - HG3 GLU 60 - HB3 GLU 425 lone 0 58 - 0 - HG3 GLU 60 - HB3 GLU 125 lone 0 58 - 0 - QG GLN 105 - HB3 GLU 425 lone 0 36 - 1 - QG GLN 105 - HB3 GLU 125 lone 0 36 - 1 - HB2 PRO 98 - HB3 GLU 425 lone 0 38 - 0 - HB2 PRO 98 - HB3 GLU 125 lone 0 38 - 0 - HG2 GLU 114 - HB3 GLU 425 lone 0 55 - 0 - HG2 GLU 114 - HB3 GLU 125 lone 0 55 - 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): 5 out of 48 assignments used, quality = 0.95: HB3 LEU 96 + HB3 GLN 401 OK 51 76 - 68 - ~3509=7, 3.1/3513=6...(28) HB3 LEU 96 + HB3 GLN 101 OK 51 76 - 67 - ~3509=6, 3.1/3513=6...(28) QG2 ILE 100 + HB3 GLN 401 OK 44 100 - 44 - ~3460=5, 4.3/3531=4...(21) QG2 ILE 100 + HB3 GLN 101 OK 42 100 - 42 - 1677/4.0=6, ~3460=5...(20) QD1 ILE 100 + HB3 GLN 401 OK 36 89 - 41 - 2725/1.8=5, 3489/4.0=4...(19) QD1 ILE 100 - HB3 GLN 101 OK 35 89 - 39 - 2725/1.8=5, 3489/4.0=4...(19) QQG VAL 104 - HB3 GLN 401 OK 28 71 - 40 - 3597/3.0=6, ~3534=5...(15) QQG VAL 104 - HB3 GLN 101 OK 27 71 - 39 - 3597/3.0=6, ~3534=5...(15) QG1 VAL 77 - HB3 GLN 401 OK 13 99 - 14 - ~2777=3, 2779/2.9=2...(4) QG2 VAL 77 - HB3 GLN 401 OK 13 97 - 14 - 2777/2.9=5, ~2779=1 QG1 VAL 77 - HB3 GLN 101 OK 12 99 - 12 - ~2777=2, 2779/3.0=2...(4) QG2 VAL 77 - HB3 GLN 101 OK 12 97 - 12 - 2777/3.0=4 QG1 VAL 88 - HB3 GLN 401 OK 11 97 - 11 - 8206/4.6=1, 2779/2.9=1 QG1 VAL 88 - HB3 GLN 101 OK 10 97 - 11 - 8206/4.4=1, 2779/3.0=1 QD1 LEU 122 - HB3 GLN 401 lone 5 63 - 8 - QD1 LEU 122 - HB3 GLN 101 lone 5 63 - 7 - QD2 LEU 122 - HB3 GLN 401 lone 4 60 - 7 - QD2 LEU 118 - HB3 GLN 401 lone 4 87 - 5 - QG2 ILE 100 - HB3 GLU 125 lone 4 72 - 6 - QG2 ILE 100 - HB3 GLU 425 lone 4 72 - 6 - QD2 LEU 122 - HB3 GLN 101 lone 4 60 - 7 - QD2 LEU 118 - HB3 GLN 101 lone 4 87 - 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 401 lone 3 100 - 3 - QD1 ILE 100 - HB3 GLU 125 lone 3 58 - 6 - QD1 ILE 100 - HB3 GLU 425 lone 3 58 - 6 - ?HB3 LEU 73 - HB3 GLN 101 lone 3 100 - 3 - QG1 VAL 88 - HB3 GLU 425 lone 3 67 - 4 - 677/4.8=1 QG1 VAL 88 - HB3 GLU 125 lone 3 67 - 4 - 677/4.8=1 QD2 LEU 86 - HB3 GLN 401 lone 2 99 - 2 - QD2 LEU 118 - HB3 GLU 425 lone 2 57 - 4 - QD2 LEU 118 - HB3 GLU 125 lone 2 57 - 4 - QD2 LEU 86 - HB3 GLN 101 lone 2 99 - 2 - QQG VAL 104 - HB3 GLU 125 lone 1 44 - 2 - QQG VAL 104 - HB3 GLU 425 lone 1 44 - 2 - QG1 VAL 77 - HB3 GLU 425 lone 1 71 - 1 - QG1 VAL 77 - HB3 GLU 125 lone 1 71 - 1 - QD1 LEU 122 - HB3 GLU 425 lone 1 38 - 2 - QD2 LEU 122 - HB3 GLU 425 lone 1 36 - 2 - QD1 LEU 122 - HB3 GLU 125 lone 1 38 - 2 - QD2 LEU 122 - HB3 GLU 125 lone 1 36 - 2 - QG2 VAL 77 - HB3 GLU 425 lone 1 66 - 1 - QG2 VAL 77 - HB3 GLU 125 lone 1 66 - 1 - QD2 LEU 86 - HB3 GLU 425 lone 1 70 - 1 - QD2 LEU 86 - HB3 GLU 125 lone 1 70 - 1 - ?HB3 LEU 73 - HB3 GLU 425 lone 0 72 - 0 - ?HB3 LEU 73 - HB3 GLU 125 lone 0 72 - 0 - 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 90 99 - 91 - 3331/3.0=21, 3506/1.8=13...(32) QD1 LEU 96 + HB3 GLN 101 OK 90 99 - 90 - 3331/3.0=20, 3506/1.8=13...(31) ?HB3 LEU 73 - HB3 GLN 401 OK 32 77 - 42 - 4092/2.9=6, 3503/2.9=6...(9) ?HB3 LEU 73 - HB3 GLN 101 OK 29 77 - 38 - 3500/3.0=5, 4092/3.0=5...(8) QD1 LEU 96 - HB3 GLU 425 OK 11 70 - 16 - 4062/1.8=3, ~4060=3...(5) QD1 LEU 96 - HB3 GLU 125 OK 11 70 - 16 - 4062/1.8=3, ~4060=3...(5) ?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 79 85 - 94 - ~3331=18, 3507/1.8=17...(29) QD2 LEU 96 + HB3 GLN 101 OK 79 85 - 93 - 3507/1.8=17, ~3331=17...(28) QD2 LEU 96 - HB3 GLU 425 OK 11 55 - 19 - 4060/1.8=5, ~4062=3...(6) QD2 LEU 96 - HB3 GLU 125 OK 10 55 - 19 - 4060/1.8=5, ~4062=3...(6) 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 84 99 - 84 - 435/1.8=15, 4089/2.9=14...(31) HA GLN 101 - HB3 GLU 425 OK 10 71 - 14 - 435/1.8=2, 3508=2 HA GLN 101 - HB3 GLU 125 poor 10 71 - 14 - 435/1.8=2, 3508=2 Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 3.78 A): 4 out of 48 assignments used, quality = 0.96: HB3 LEU 96 + HB2 GLN 401 OK 56 76 - 74 - ~3509=7, 3.1/3506=7...(33) HB3 LEU 96 + HB2 GLN 101 OK 56 76 - 73 - ~3509=7, 3.1/3506=7...(32) QG2 ILE 100 + HB2 GLN 401 OK 55 100 - 56 - ~3460=6, 4.3/3535=5...(28) QG2 ILE 100 + HB2 GLN 101 OK 53 100 - 53 - 4.3/3535=6, ~3460=6...(27) QD1 ILE 100 - HB2 GLN 401 OK 45 89 - 51 - 2725=6, 3489/4.0=4...(24) QD1 ILE 100 - HB2 GLN 101 OK 43 89 - 49 - 2725=6, 3489/4.0=4...(24) QQG VAL 104 - HB2 GLN 401 OK 30 71 - 42 - 2.8/3534=8, 3597/3.0=7...(14) QQG VAL 104 - HB2 GLN 101 OK 30 71 - 42 - 2.8/3534=8, 3597/3.0=7...(14) QG2 VAL 77 - HB2 GLN 401 OK 15 97 - 15 - 2777/2.9=5, ~2779=1, 3512/1.8=1 QG1 VAL 77 - HB2 GLN 401 OK 14 99 - 14 - ~2777=3, 2779/2.9=2...(4) QG2 VAL 77 - HB2 GLN 101 OK 13 97 - 14 - 2777/3.0=5, ~2779=1, 3512/1.8=1 QG1 VAL 77 - HB2 GLN 101 OK 13 99 - 13 - ~2777=3, 2779/3.0=2...(4) QG1 VAL 88 - HB2 GLN 401 OK 12 97 - 13 - 8206/4.6=2, 2779/2.9=1 QG1 VAL 88 - HB2 GLN 101 OK 12 97 - 12 - 8206/4.4=2, 2779/3.0=1 QG2 ILE 100 - HB2 GLU 125 lone 7 84 - 8 - QG2 ILE 100 - HB2 GLU 425 lone 7 84 - 8 - QD1 ILE 100 - HB2 GLU 125 lone 5 69 - 8 - HB3 LEU 96 - HB2 GLU 425 lone 5 57 - 9 - ~4064=1, 3.1/4060=1...(4) QD1 ILE 100 - HB2 GLU 425 lone 5 69 - 8 - HB3 LEU 96 - HB2 GLU 125 lone 5 57 - 9 - ~4064=1, 3.1/4060=1...(4) QD1 LEU 122 - HB2 GLN 401 lone 5 63 - 7 - QD1 LEU 122 - HB2 GLN 101 lone 4 63 - 7 - QD2 LEU 118 - HB2 GLN 401 lone 4 87 - 5 - QD2 LEU 122 - HB2 GLN 401 lone 4 60 - 7 - QG1 VAL 88 - HB2 GLU 425 lone 4 79 - 5 - 677/4.8=1 QG1 VAL 88 - HB2 GLU 125 lone 4 79 - 5 - 677/4.8=1 ?HB3 LEU 73 - HB2 GLN 401 lone 4 100 - 4 - QD2 LEU 118 - HB2 GLN 101 lone 4 87 - 4 - QD2 LEU 122 - HB2 GLN 101 lone 4 60 - 6 - ?HB3 LEU 73 - HB2 GLN 101 lone 3 100 - 3 - QD2 LEU 118 - HB2 GLU 425 lone 2 67 - 3 - QD2 LEU 118 - HB2 GLU 125 lone 2 67 - 3 - QD2 LEU 86 - HB2 GLN 401 lone 2 99 - 2 - QD2 LEU 86 - HB2 GLN 101 lone 2 99 - 2 - QQG VAL 104 - HB2 GLU 125 lone 1 53 - 3 - QQG VAL 104 - HB2 GLU 425 lone 1 53 - 3 - QG1 VAL 77 - HB2 GLU 425 lone 1 83 - 1 - QG1 VAL 77 - HB2 GLU 125 lone 1 83 - 1 - QG2 VAL 77 - HB2 GLU 125 lone 1 78 - 1 - QG2 VAL 77 - HB2 GLU 425 lone 1 78 - 1 - QD1 LEU 122 - HB2 GLU 425 lone 1 46 - 2 - QD1 LEU 122 - HB2 GLU 125 lone 1 46 - 2 - QD2 LEU 86 - HB2 GLU 425 lone 1 82 - 1 - QD2 LEU 86 - HB2 GLU 125 lone 1 82 - 1 - QD2 LEU 122 - HB2 GLU 425 lone 1 44 - 2 - QD2 LEU 122 - HB2 GLU 125 lone 1 44 - 2 - ?HB3 LEU 73 - HB2 GLU 425 lone 0 84 - 1 - ?HB3 LEU 73 - HB2 GLU 125 lone 0 84 - 1 - Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 0 out of 4 assignments used, low quality = 0.27: HA PRO 97 - HG2 GLN 401 OK 19 100 - 19 - 483/4.9=8, 4.5/4095=4...(5) HA PRO 97 - HG2 GLN 101 OK 10 100 - 10 - 4.5/4095=3, 1190/1192=1 HA PRO 97 - QG GLN 405 lone 3 71 - 4 - HA PRO 97 - QG GLN 105 lone 3 71 - 4 - 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 79 97 - 82 - 462=24, 4.6/3331=19...(21) H LEU 96 + HA GLN 101 OK 79 97 - 82 - 462=24, 4.6/3331=19...(21) QD PHE 92 - HA GLN 401 OK 31 99 - 31 - 148/3331=4, 148/3331=4...(12) QD PHE 92 - HA GLN 101 OK 30 99 - 31 - 148/3331=4, 148/3331=4...(12) HE22 GLN 59 - HA GLN 401 OK 18 97 - 18 - 1.7/3523=3, 4101/3.9=2...(5) HE22 GLN 59 - HA GLN 101 OK 18 97 - 18 - 1.7/3523=3, 4101/3.9=2...(5) HE22 GLN 107 - HA GLN 401 lone 5 73 - 7 - HE22 GLN 107 - HA GLN 101 lone 5 73 - 7 - H PHE 50 - HA GLN 401 lone 2 60 - 4 - ~2032=1 H PHE 50 - HA GLN 101 lone 2 60 - 3 - ~2032=1 Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 4 out of 10 assignments used, quality = 0.96: H ILE 100 + HA GLN 401 OK 65 99 - 66 - 244=12, 3.9/3460=10...(24) H ILE 100 + HA GLN 101 OK 61 99 - 62 - 244=11, 3.9/3460=10...(23) H ARG 103 + HA GLN 401 OK 50 100 - 50 - 244=9, 4.6/3526=8...(9) H ARG 103 + HA GLN 101 OK 48 100 - 48 - 230/3.6=10, 244=9...(9) H TRP 72 - HA GLN 401 lone 8 97 - 8 - 244=1, 4.7/3526=1 QE PHE 47 - HA GLN 401 lone 8 95 - 9 - 458/3.6=1 QE PHE 47 - HA GLN 101 lone 8 95 - 8 - 458/3.6=1 H TRP 72 - HA GLN 101 lone 8 97 - 8 - 244=1, 4.7/3526=1 HZ2 TRP 72 - HA GLN 401 lone 6 98 - 6 - HZ2 TRP 72 - HA GLN 101 lone 6 98 - 6 - Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 2 out of 14 assignments used, quality = 0.99: HE21 GLN 101 + HA GLN 101 OK 93 100 - 93 - 5.9=63, 3.5/4089=22...(26) HE21 GLN 101 + HA GLN 401 OK 90 100 - 90 - 475=24, 1.7/477=19...(26) H ALA 95 - HA GLN 401 OK 36 97 - 37 - 4.6/462=13, 447/5.7=5...(11) H ALA 95 - HA GLN 101 OK 36 97 - 37 - 4.6/462=13, 447/5.9=5...(11) HE21 GLN 59 - HA GLN 401 OK 22 99 - 22 - 1.7/3521=2, 165/3.0=2...(9) HE21 GLN 59 - HA GLN 101 OK 21 99 - 21 - 1.7/3521=2, 165/3.0=2...(9) H LEU 122 - HA GLN 401 lone 7 81 - 9 - 4.6/3526=1 H LEU 122 - HA GLN 101 lone 7 81 - 9 - 4.6/3526=1 H GLY 57 - HA GLN 401 lone 6 99 - 6 - 824/3.9=1 H GLY 57 - HA GLN 101 lone 6 99 - 6 - 824/3.9=1 HE21 GLN 64 - HA GLN 401 lone 3 63 - 5 - HE21 GLN 64 - HA GLN 101 lone 3 63 - 5 - H PHE 47 - HA GLN 401 lone 2 68 - 2 - H PHE 47 - HA GLN 101 lone 2 68 - 2 - 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 - 3.0=100 H GLN 101 + HA GLN 401 OK 78 99 - 78 - 471=18, 4.0/3516=9...(27) H ALA 116 - HA GLN 401 OK 16 100 - 16 - 974/3.0=2, 4109/3.9=2...(5) H LEU 89 - HA GLN 401 OK 15 100 - 15 - 471=3, 457/3.6=2...(5) H ALA 116 - HA GLN 101 OK 15 100 - 15 - 974/3.0=2, 4109/3.9=1...(4) H LEU 89 - HA GLN 101 OK 15 100 - 15 - 471=3, 457/3.6=1, 3531/3.0=1 H GLN 59 - HA GLN 401 OK 11 93 - 12 - H LEU 68 - HA GLN 401 OK 11 98 - 11 - 974/3.0=2, 3535/3.0=1 H GLN 59 - HA GLN 101 OK 11 93 - 11 - H LEU 68 - HA GLN 101 OK 10 98 - 10 - 974/3.0=2, 3535/3.0=1 H GLY 127 - HA GLN 401 lone 2 93 - 2 - H GLY 127 - HA GLN 101 lone 2 93 - 2 - 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 74 100 - 74 - 485=17, 467/3.0=13...(17) H GLY 106 - HA GLN 401 OK 17 96 - 18 - 4.7/516=5, 4104/3.9=2...(7) H GLY 106 - HA GLN 101 OK 17 96 - 17 - 4.7/516=5, 4104/3.9=2...(7) Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 2 out of 12 assignments used, quality = 0.67: H VAL 104 + HA GLN 101 OK 42 90 - 47 - 738=12, 2.8/3597=11...(13) H VAL 104 + HA GLN 401 OK 42 90 - 47 - 738=11, 2.8/3597=10...(14) H LEU 73 - HA GLN 401 lone 6 97 - 6 - 4.0/3500=3 H LEU 73 - HA GLN 101 lone 5 97 - 5 - 4.0/3500=3 H GLY 121 - HA GLN 401 lone 5 90 - 5 - 4.3/1414=2 H GLY 121 - HA GLN 101 lone 5 90 - 5 - 4.3/1414=2 H GLU 41 - HA GLN 401 lone 3 85 - 4 - H GLU 41 - HA GLN 101 lone 3 85 - 4 - H ARG 70 - HA GLN 401 lone 2 83 - 2 - H ARG 70 - HA GLN 101 lone 2 83 - 2 - H ARG 124 - HA GLN 401 lone 1 83 - 2 - H ARG 124 - HA GLN 101 lone 1 83 - 2 - Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.59 A): 4 out of 24 assignments used, quality = 0.91: H ILE 100 + HB3 GLN 401 OK 52 100 - 52 - 3532/1.8=10, 244/3.0=9...(13) H ILE 100 + HB3 GLN 101 OK 47 100 - 48 - 3532/1.8=9, 4.5/3531=9...(11) H ARG 103 + HB3 GLN 401 OK 43 99 - 44 - 4.7/3530=9, 3532/1.8=7...(10) H ARG 103 + HB3 GLN 101 OK 41 99 - 41 - 4.7/3530=12, 3532/1.8=7...(8) QE PHE 47 - HB3 GLN 401 lone 8 100 - 8 - 3532/1.8=1, 3522/3.0=1 QE PHE 47 - HB3 GLN 101 lone 8 100 - 8 - 3532/1.8=1 H GLU 67 - HB3 GLN 401 lone 6 73 - 8 - 4.6/974=2 H GLU 67 - HB3 GLN 101 lone 6 73 - 8 - 4.6/974=2 HZ2 TRP 72 - HB3 GLN 401 lone 6 100 - 6 - H TRP 72 - HB3 GLN 401 lone 6 87 - 6 - 244/3.0=1 HZ2 TRP 72 - HB3 GLN 101 lone 5 100 - 5 - H TRP 72 - HB3 GLN 101 lone 5 87 - 6 - 244/3.0=1 H ILE 100 - HB3 GLU 425 lone 3 72 - 4 - H ILE 100 - HB3 GLU 125 lone 3 72 - 4 - H ARG 103 - HB3 GLU 425 lone 2 70 - 3 - H ARG 103 - HB3 GLU 125 lone 2 70 - 3 - QE PHE 47 - HB3 GLU 425 lone 1 71 - 2 - QE PHE 47 - HB3 GLU 125 lone 1 71 - 2 - HZ2 TRP 72 - HB3 GLU 425 lone 1 73 - 2 - HZ2 TRP 72 - HB3 GLU 125 lone 1 73 - 2 - H GLU 67 - HB3 GLU 125 lone 1 46 - 1 - H GLU 67 - HB3 GLU 425 lone 1 46 - 1 - H TRP 72 - HB3 GLU 425 lone 1 57 - 1 - H TRP 72 - HB3 GLU 125 lone 1 57 - 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 93 100 - 93 - 4.4=85, 3533/1.8=19...(14) H ALA 102 + HB3 GLN 401 OK 69 100 - 69 - 3533/1.8=14, 1214=12...(17) H GLY 106 - HB3 GLN 401 OK 10 83 - 12 - 3525/3.0=2, 4104/2.9=2...(5) H GLY 106 - HB3 GLN 101 poor 10 83 - 12 - 3525/3.0=2, 4104/3.0=2...(5) H ALA 102 - HB3 GLU 425 lone 4 71 - 6 - 3.6/3516=2, 1214=1, 3533/1.8=1 H ALA 102 - HB3 GLU 125 lone 4 71 - 6 - 3.6/3516=1, 1214=1, 3533/1.8=1 H LEU 45 - HB3 GLN 401 lone 1 73 - 1 - H LEU 45 - HB3 GLN 101 lone 1 73 - 1 - 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 0 46 - 1 - H LEU 45 - HB3 GLU 125 lone 0 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 86 93 - 92 - 4.0=83, 3535/1.8=11...(16) H GLN 101 + HB3 GLN 401 OK 65 93 - 70 - 3.0/3516=11, 471/3.0=10...(23) H ALA 116 - HB3 GLN 401 OK 18 100 - 19 - 974=4, 3535/1.8=2...(8) H ALA 116 - HB3 GLN 101 OK 17 100 - 17 - 974=4, 3535/1.8=2...(8) H LEU 68 - HB3 GLN 401 OK 13 100 - 13 - 974=3, 3535/1.8=2...(5) H LEU 68 - HB3 GLN 101 OK 12 100 - 12 - 974=3, 3535/1.8=2, 4105/3.0=1 H LEU 89 - HB3 GLN 401 OK 11 100 - 11 - 471/3.0=2, 3535/1.8=2...(5) H LEU 89 - HB3 GLN 101 OK 10 100 - 10 - 471/3.0=2, 3535/1.8=2...(4) H GLN 59 - HB3 GLN 401 lone 7 81 - 9 - 481/4.6=1, 4109/2.9=1...(4) H GLN 59 - HB3 GLN 101 lone 7 81 - 9 - 481/4.5=1, 3524/3.0=1 H GLN 101 - HB3 GLU 425 lone 5 63 - 7 - 3.0/3516=1, ~435=1 H GLN 101 - HB3 GLU 125 lone 4 63 - 7 - 3.0/3516=1 H GLN 59 - HB3 GLU 425 lone 2 51 - 4 - 169/3.0=1 H GLN 59 - HB3 GLU 125 lone 2 51 - 4 - 169/3.0=1 H SER 79 - HB3 GLN 101 lone 2 57 - 3 - 1032/3.0=2 H SER 79 - HB3 GLN 401 lone 2 57 - 3 - 1032/2.9=2 H GLY 127 - HB3 GLN 401 lone 2 81 - 2 - H GLY 127 - HB3 GLN 101 lone 2 81 - 2 - H ALA 116 - HB3 GLU 425 lone 1 71 - 2 - H ALA 116 - HB3 GLU 125 lone 1 71 - 2 - H LEU 68 - HB3 GLU 125 lone 1 72 - 2 - H LEU 68 - HB3 GLU 425 lone 1 72 - 2 - H GLY 127 - HB3 GLU 125 lone 1 51 - 2 - H LEU 89 - HB3 GLU 125 lone 1 72 - 1 - H LEU 89 - HB3 GLU 425 lone 1 72 - 1 - H GLY 127 - HB3 GLU 425 lone 1 51 - 2 - H SER 79 - HB3 GLU 125 lone 1 35 - 1 - H SER 79 - HB3 GLU 425 lone 1 35 - 1 - Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.07 A): 4 out of 24 assignments used, quality = 0.88: H ILE 100 + HB2 GLN 401 OK 48 100 - 48 - 244/3.0=8, 3529/1.8=6...(15) H ILE 100 + HB2 GLN 101 OK 44 100 - 44 - 244/3.0=7, 4.5/3535=7...(13) H ARG 103 + HB2 GLN 401 OK 37 99 - 37 - 4.7/3533=7, 4.6/3534=6...(8) H ARG 103 + HB2 GLN 101 OK 35 99 - 35 - 4.7/3533=10, 4.6/3534=6...(7) QE PHE 47 - HB2 GLN 401 lone 6 100 - 6 - 3529/1.8=1 QE PHE 47 - HB2 GLN 101 lone 6 100 - 6 - HZ2 TRP 72 - HB2 GLN 401 lone 5 100 - 4 - H ILE 100 - HB2 GLU 125 lone 5 84 - 5 - H ILE 100 - HB2 GLU 425 lone 4 84 - 5 - HZ2 TRP 72 - HB2 GLN 101 lone 4 100 - 4 - H TRP 72 - HB2 GLN 401 lone 4 87 - 5 - H GLU 67 - HB2 GLN 401 lone 4 73 - 6 - 4.6/3535=1 H TRP 72 - HB2 GLN 101 lone 4 87 - 4 - H GLU 67 - HB2 GLN 101 lone 4 73 - 5 - H ARG 103 - HB2 GLU 425 lone 2 82 - 3 - H ARG 103 - HB2 GLU 125 lone 2 82 - 3 - HZ2 TRP 72 - HB2 GLU 425 lone 1 84 - 1 - HZ2 TRP 72 - HB2 GLU 125 lone 1 84 - 1 - QE PHE 47 - HB2 GLU 425 lone 1 83 - 1 - QE PHE 47 - HB2 GLU 125 lone 1 83 - 1 - H GLU 67 - HB2 GLU 125 lone 1 55 - 1 - H GLU 67 - HB2 GLU 425 lone 1 55 - 1 - H TRP 72 - HB2 GLU 125 lone 0 67 - 1 - H TRP 72 - HB2 GLU 425 lone 0 67 - 1 - Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 2 out of 16 assignments used, quality = 0.94: H ALA 102 + HB2 GLN 101 OK 84 96 - 88 - 4.4=75, 3530/1.8=17...(12) H ALA 102 + HB2 GLN 401 OK 61 96 - 64 - 3530/1.8=12, 3.6/435=11...(16) H GLY 106 - HB2 GLN 401 lone 7 65 - 10 - 3530/1.8=2, 3525/3.0=2...(4) H GLY 106 - HB2 GLN 101 lone 6 65 - 9 - 3530/1.8=2, 3525/3.0=2...(4) H ALA 102 - HB2 GLU 425 lone 5 77 - 6 - 3.6/435=2, 1214/1.8=1 H ALA 102 - HB2 GLU 125 lone 4 77 - 6 - 3.6/435=2 H LEU 62 - HB2 GLN 401 lone 1 68 - 1 - H LEU 62 - HB2 GLN 101 lone 1 68 - 1 - H LEU 45 - HB2 GLN 401 lone 1 89 - 1 - H LEU 45 - HB2 GLN 101 lone 1 89 - 1 - H LEU 45 - HB2 GLU 425 lone 0 69 - 1 - H LEU 45 - HB2 GLU 125 lone 0 69 - 1 - H GLY 106 - HB2 GLU 125 lone 0 49 - 1 - H GLY 106 - HB2 GLU 425 lone 0 49 - 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 = 0.49: H VAL 104 + HB2 GLN 401 OK 29 81 - 36 - 738/3.0=7, ~3597=5...(14) H VAL 104 + HB2 GLN 101 OK 28 81 - 35 - 738/3.0=7, ~3597=5...(13) H ALA 115 - HB2 GLN 401 lone 4 100 - 4 - 4.6/3535=1 H ALA 115 - HB2 GLN 101 lone 4 100 - 4 - 4.6/3535=1 H GLU 41 - HB2 GLN 401 lone 3 87 - 3 - H GLU 41 - HB2 GLN 101 lone 3 87 - 3 - H GLU 41 - HB2 GLU 425 lone 2 67 - 3 - H GLU 41 - HB2 GLU 125 lone 2 67 - 3 - H GLY 121 - HB2 GLN 401 lone 2 81 - 2 - H GLY 121 - HB2 GLN 101 lone 2 81 - 2 - H VAL 104 - HB2 GLU 125 lone 2 62 - 3 - H VAL 104 - HB2 GLU 425 lone 2 62 - 3 - H ALA 115 - HB2 GLU 425 lone 1 84 - 1 - H ALA 115 - HB2 GLU 125 lone 1 84 - 1 - H ARG 70 - HB2 GLN 401 lone 1 89 - 1 - H ARG 70 - HB2 GLN 101 lone 1 89 - 1 - H GLY 128 - HB2 GLN 401 lone 1 100 - 1 - H GLY 128 - HB2 GLN 101 lone 1 100 - 1 - H GLY 128 - HB2 GLU 125 lone 1 83 - 1 - H GLY 128 - HB2 GLU 425 lone 1 83 - 1 - H GLN 91 - HB2 GLN 401 lone 1 65 - 1 - H GLN 91 - HB2 GLN 101 lone 1 65 - 1 - 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 0 69 - 1 - H ARG 70 - HB2 GLU 125 lone 0 69 - 1 - H GLN 91 - HB2 GLU 425 lone 0 49 - 0 - H GLN 91 - HB2 GLU 125 lone 0 49 - 0 - Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 4 out of 28 assignments used, quality = 0.87: H GLN 101 + HB2 GLN 101 OK 67 78 - 85 - 4.0=71, 3531/1.8=10...(14) H GLN 101 + HB2 GLN 401 OK 50 78 - 64 - 3.0/435=10, 471/3.0=8...(23) H ALA 116 + HB2 GLN 401 OK 13 95 - 14 - 974/1.8=3, ~8138=2...(5) H ALA 116 + HB2 GLN 101 OK 13 95 - 13 - 974/1.8=2, ~8138=2...(5) H LEU 68 - HB2 GLN 401 lone 10 99 - 10 - 974/1.8=2 H LEU 89 - HB2 GLN 401 lone 10 97 - 10 - 3531/1.8=1, 471/3.0=1 H LEU 68 - HB2 GLN 101 lone 9 99 - 9 - 974/1.8=2 H LEU 89 - HB2 GLN 101 lone 9 97 - 9 - 3531/1.8=1, 471/3.0=1 H GLN 101 - HB2 GLU 425 lone 5 59 - 8 - 3.0/435=1 H GLN 59 - HB2 GLN 401 lone 5 60 - 8 - 481/4.6=1 H GLN 101 - HB2 GLU 125 lone 5 59 - 8 - 3.0/435=1 H GLN 59 - HB2 GLN 101 lone 4 60 - 7 - H SER 79 - HB2 GLN 101 lone 3 78 - 4 - 1032/3.0=3 H SER 79 - HB2 GLN 401 lone 3 78 - 4 - 1032/2.9=2 H GLN 59 - HB2 GLU 425 lone 2 44 - 4 - 3.6/1457=1 H GLN 59 - HB2 GLU 125 lone 2 44 - 4 - 3.6/1457=1 H GLY 127 - HB2 GLU 425 lone 1 44 - 3 - 3.6/1059=2 H ALA 116 - HB2 GLU 425 lone 1 75 - 2 - H ALA 116 - HB2 GLU 125 lone 1 75 - 2 - H GLY 127 - HB2 GLN 401 lone 1 60 - 2 - H GLY 127 - HB2 GLU 125 lone 1 44 - 3 - 4.1/585=1, 3.6/1059=1 H GLY 127 - HB2 GLN 101 lone 1 60 - 2 - H LEU 89 - HB2 GLU 125 lone 1 78 - 1 - H LEU 89 - HB2 GLU 425 lone 1 78 - 1 - H LEU 68 - HB2 GLU 125 lone 1 83 - 1 - H LEU 68 - HB2 GLU 425 lone 1 83 - 1 - H SER 79 - HB2 GLU 125 lone 1 59 - 2 - H SER 79 - HB2 GLU 425 lone 1 59 - 2 - Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 1 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 43 100 - 43 - 3568/3.0=5, 3.8/446=4...(19) HZ2 TRP 72 - HA LEU 86 OK 24 67 - 36 - 194/4.0=8, 191/2.9=7...(12) HZ2 TRP 72 - HA LEU 386 OK 24 67 - 36 - 194/4.0=8, 191/3.0=7...(12) H ILE 100 - HA ARG 403 OK 24 100 - 24 - 3568/3.0=3, 486/3.6=3...(10) H ILE 100 - HA ARG 103 OK 23 100 - 23 - 3568/3.0=3, 486/3.6=3...(9) H ARG 103 - HA LEU 386 OK 11 69 - 16 - 3.8/446=2, 3.8/3541=2...(5) H ARG 103 - HA LEU 86 OK 11 69 - 16 - 3.8/446=2, 3.8/3541=2...(4) QE PHE 47 - HA ARG 403 lone 7 97 - 8 - 486/3.6=1, 313/3.0=1 QE PHE 47 - HA ARG 103 lone 7 97 - 7 - 486/3.6=1, 313/3.0=1 QE PHE 47 - HA LEU 86 poor 7 63 - 11 - 315/2.9=2, 3081/4.0=1 QE PHE 47 - HA LEU 386 poor 7 63 - 10 - 315/3.0=2, 3081/4.0=1 H TRP 72 - HA ARG 403 lone 6 96 - 6 - 4.6/220=2 HZ2 TRP 72 - HA ARG 403 lone 6 99 - 6 - HZ2 TRP 72 - HA ARG 103 lone 6 99 - 6 - H TRP 72 - HA ARG 103 lone 6 96 - 6 - 4.6/220=1 H TRP 72 - HA LEU 386 lone 3 62 - 4 - 3081/4.0=1 H ILE 100 - HA LEU 86 lone 3 68 - 4 - H ILE 100 - HA LEU 386 lone 3 68 - 4 - H TRP 72 - HA LEU 86 lone 3 62 - 4 - 3081/4.0=1 H GLU 67 - HA ARG 403 lone 2 57 - 3 - H GLU 67 - HA ARG 103 lone 2 57 - 3 - H GLU 67 - HA LEU 386 lone 1 33 - 4 - H GLU 67 - HA LEU 86 lone 1 33 - 4 - 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 52 99 - 53 - 739=7, 3569/3.0=6...(16) H ARG 70 - HA ARG 403 OK 15 96 - 16 - 196=3, 4.5/220=2...(6) H ARG 70 - HA ARG 103 OK 14 96 - 15 - 196=3, 4.5/220=2...(6) H LEU 73 - HA ARG 403 OK 13 87 - 14 - 315/3.0=2, 3569/3.0=2...(5) H LEU 73 - HA ARG 103 OK 12 87 - 14 - 315/3.0=2, 3569/3.0=2...(5) H GLY 121 - HA ARG 403 OK 12 99 - 12 - 619=4, 3569/3.0=1...(4) H GLY 121 - HA ARG 103 OK 11 99 - 11 - 619=4, 1318/3.0=1...(4) H VAL 104 - HA LEU 386 poor 8 66 - 12 - 4.3/446=2, 4.3/3541=2, 739=1 H VAL 104 - HA LEU 86 poor 8 66 - 12 - 4.3/446=2, 4.3/3541=2, 739=1 H LEU 73 - HA LEU 386 poor 6 54 - 10 - 4.5/1785=3, 3.0/445=2 H LEU 73 - HA LEU 86 poor 6 54 - 10 - 4.5/1785=3, 3.0/445=2 H ARG 70 - HA LEU 386 lone 4 62 - 7 - 196=2 H ARG 70 - HA LEU 86 lone 4 62 - 7 - 196=2 H GLU 41 - HA ARG 403 lone 4 97 - 4 - H GLU 41 - HA ARG 103 lone 3 97 - 4 - H ARG 124 - HA ARG 403 lone 2 63 - 4 - H ARG 124 - HA ARG 103 lone 2 63 - 4 - H ALA 115 - HA ARG 403 lone 2 65 - 3 - H ALA 115 - HA ARG 103 lone 2 65 - 3 - H GLY 121 - HA LEU 386 lone 2 66 - 3 - H GLY 121 - HA LEU 86 lone 2 66 - 3 - H GLU 41 - HA LEU 386 lone 1 63 - 2 - H GLU 41 - HA LEU 86 lone 1 63 - 2 - H ALA 115 - HA LEU 86 lone 1 38 - 3 - H ALA 115 - HA LEU 386 lone 1 38 - 3 - H ARG 124 - HA LEU 386 lone 1 36 - 2 - H ARG 124 - HA LEU 86 lone 1 36 - 2 - 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 - 446/1.8=8, 444=8...(23) HA LEU 86 - HB3 ARG 403 OK 21 99 - 21 - 446/1.8=3, 444=2...(10) HA LEU 86 - HB3 ARG 103 OK 20 99 - 20 - 446/1.8=3, 444=2...(10) HA LEU 118 - HB3 ARG 403 OK 18 97 - 18 - 528=2, 446/1.8=2...(9) HA LEU 118 - HB3 ARG 103 OK 16 97 - 17 - 528=2, 1857/4.3=2...(7) HA PRO 98 - HB3 ARG 403 lone 8 81 - 10 - 3435/4.1=2, 3578/5.0=1...(4) HA PRO 98 - HB3 ARG 103 lone 6 81 - 8 - 3435/3.8=2, 739/4.3=1, 446/1.8=1 HA ARG 103 - QB ARG 346 lone 4 62 - 7 - 3552/2.2=1 HA ARG 103 - QB ARG 46 lone 4 62 - 6 - HA GLU 76 - HB3 ARG 403 lone 3 97 - 3 - HA GLU 76 - HB3 ARG 103 lone 2 97 - 2 - HA LEU 86 - QB ARG 346 lone 1 59 - 2 - HA LEU 86 - QB ARG 46 lone 1 59 - 2 - HA GLU 67 - HB3 ARG 403 lone 1 57 - 2 - HA GLU 67 - HB3 ARG 103 lone 1 57 - 2 - HA LEU 118 - QB ARG 346 lone 1 57 - 1 - HA LEU 118 - QB ARG 46 lone 1 57 - 1 - HA ARG 103 - HB2 ARG 424 lone 1 46 - 1 - HA ARG 103 - HB2 ARG 124 lone 1 46 - 1 - HA GLU 76 - HB2 ARG 124 lone 1 41 - 1 - HA GLU 76 - HB2 ARG 424 lone 1 41 - 1 - HA2 GLY 57 - HB3 ARG 403 lone 0 68 - 1 - HA2 GLY 57 - HB3 ARG 103 lone 0 68 - 1 - HA3 GLY 39 - HB3 ARG 403 lone 0 60 - 1 - HA3 GLY 39 - HB3 ARG 103 lone 0 60 - 1 - HA LEU 86 - HB2 ARG 424 lone 0 43 - 1 - HA LEU 86 - HB2 ARG 124 lone 0 43 - 1 - HA GLU 76 - QB ARG 346 lone 0 56 - 0 - HA GLU 76 - QB ARG 46 lone 0 56 - 0 - HA PRO 98 - QB ARG 346 lone 0 43 - 1 - HA PRO 98 - QB ARG 46 lone 0 43 - 1 - HA2 GLY 57 - QB ARG 346 lone 0 35 - 1 - HA2 GLY 57 - QB ARG 46 lone 0 35 - 1 - HA GLU 67 - QB ARG 46 lone 0 29 - 1 - HA GLU 67 - QB ARG 346 lone 0 29 - 1 - HA LEU 118 - HB2 ARG 424 lone 0 42 - 0 - HA LEU 118 - HB2 ARG 124 lone 0 42 - 0 - HA3 GLY 39 - QB ARG 346 lone 0 30 - 0 - HA3 GLY 39 - QB ARG 46 lone 0 30 - 0 - HA PRO 98 - HB2 ARG 424 lone 0 31 - 0 - HA PRO 98 - HB2 ARG 124 lone 0 31 - 0 - HA2 GLY 57 - HB2 ARG 424 lone 0 25 - 0 - HA2 GLY 57 - HB2 ARG 124 lone 0 25 - 0 - HA3 GLY 39 - HB2 ARG 424 lone 0 22 - 0 - HA3 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): 9 out of 22 assignments used, quality = 0.92: QG2 ILE 100 + HB2 ARG 403 OK 30 96 - 32 - 2.1/448=4, 3546/3.1=3...(14) QQG VAL 104 + HB2 ARG 103 OK 29 90 - 32 - 2.8/3569=9, 3578/3.0=6...(13) QG2 ILE 100 + HB2 ARG 103 OK 28 96 - 30 - 2.1/448=3, 1676/4.3=2...(13) QQG VAL 104 + HB2 ARG 403 OK 27 90 - 31 - 2.8/3569=4, 3582/4.7=3...(16) QD2 LEU 86 + HB2 ARG 403 OK 23 100 - 23 - 2.1/448=2, 827/3.0=2...(10) QD1 ILE 100 + HB2 ARG 403 OK 23 99 - 24 - 2728/3.1=3, 3.2/448=3...(11) QD2 LEU 86 + HB2 ARG 103 OK 22 100 - 22 - 827/3.0=2, 2.1/448=2...(8) QD1 ILE 100 + HB2 ARG 103 OK 21 99 - 22 - 2728/3.4=2, 3.2/448=2...(7) QD1 LEU 122 + HB2 ARG 403 OK 20 85 - 24 - 4007/3.1=5, 3556/1.8=2...(8) QD1 LEU 122 - HB2 ARG 103 OK 18 85 - 22 - 4007/3.4=4, 3994/3.8=2...(8) QD2 LEU 122 - HB2 ARG 403 OK 17 83 - 21 - ~4007=3, 4008/3.1=2...(8) QD2 LEU 122 - HB2 ARG 103 OK 16 83 - 19 - ~4007=3, 4008/3.4=2...(8) QD2 LEU 118 - HB2 ARG 403 poor 8 65 - 12 - 887/3.0=1, ~3558=1...(4) QD2 LEU 118 - HB2 ARG 103 poor 8 65 - 12 - 887/3.0=1, ~3558=1, 3917/4.3=1 QG2 VAL 77 - HB2 ARG 403 lone 7 100 - 7 - 1731=1 QG2 VAL 77 - HB2 ARG 103 lone 6 100 - 6 - 1731=1 QG1 VAL 77 - HB2 ARG 403 lone 6 92 - 6 - QG1 VAL 77 - HB2 ARG 103 lone 6 92 - 6 - QG1 VAL 88 - HB2 ARG 403 lone 2 85 - 3 - QG1 VAL 88 - HB2 ARG 103 lone 2 85 - 3 - ?HB3 LEU 73 - HB2 ARG 403 lone 2 100 - 1 - ?HB3 LEU 73 - HB2 ARG 103 lone 1 100 - 1 - Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.45 A): 4 out of 32 assignments used, quality = 0.93: HA ARG 103 + HG3 ARG 103 OK 84 100 - 84 - 3.9=68, 443/3.0=12...(15) HA ARG 103 + HG3 ARG 403 OK 37 100 - 38 - 446/2.9=6, 3552/2.5=5...(15) HA LEU 86 + HG3 ARG 403 OK 14 99 - 14 - 446/2.9=2, 3552/2.5=2...(4) HA LEU 86 + HG3 ARG 103 OK 13 99 - 14 - 446/3.0=2, 3552/2.5=2...(4) HA LEU 118 - HG3 ARG 403 lone 8 97 - 9 - 3541/2.9=2, 446/2.9=2 HA LEU 118 - HG3 ARG 103 lone 7 97 - 8 - 3541/3.0=2, 446/3.0=1 HA PRO 98 - HG3 ARG 403 lone 4 81 - 5 - 3435/4.9=2 HA LEU 86 - HG3 ARG 423 lone 4 96 - 4 - HA LEU 86 - HG3 ARG 123 lone 4 96 - 4 - HA PRO 98 - HG3 ARG 103 lone 4 81 - 5 - 3435/5.0=2 HA ARG 103 - HG3 ARG 423 lone 3 98 - 3 - HA ARG 103 - HG3 ARG 123 lone 3 98 - 3 - HA LEU 118 - HG3 ARG 423 lone 3 94 - 3 - HA LEU 118 - HG3 ARG 123 lone 2 94 - 2 - HA GLU 76 - HG3 ARG 403 lone 2 97 - 2 - HA GLU 76 - HG3 ARG 103 lone 2 97 - 2 - HA GLU 76 - HG3 ARG 423 lone 2 93 - 2 - HA GLU 76 - HG3 ARG 123 lone 2 93 - 2 - HA GLU 67 - HG3 ARG 403 lone 1 57 - 2 - HA GLU 67 - HG3 ARG 103 lone 1 57 - 1 - HA PRO 98 - HG3 ARG 423 lone 0 76 - 1 - HA PRO 98 - HG3 ARG 123 lone 0 76 - 1 - HA2 GLY 57 - HG3 ARG 403 lone 0 68 - 1 - HA2 GLY 57 - HG3 ARG 103 lone 0 68 - 1 - HA3 GLY 39 - HG3 ARG 403 lone 0 60 - 0 - HA GLU 67 - HG3 ARG 423 lone 0 54 - 0 - HA3 GLY 39 - HG3 ARG 103 lone 0 60 - 0 - HA GLU 67 - HG3 ARG 123 lone 0 54 - 0 - HA2 GLY 57 - HG3 ARG 423 lone 0 64 - 0 - HA2 GLY 57 - HG3 ARG 123 lone 0 64 - 0 - HA3 GLY 39 - HG3 ARG 423 lone 0 56 - 0 - HA3 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 = 0.96: HA ARG 103 + HG2 ARG 103 OK 86 100 - 86 - 3.9=70, 3.0/448=16...(14) HA LEU 86 + HG LEU 86 OK 48 62 - 77 - 4.3=54, 827/2.1=11...(15) HA LEU 86 + HG LEU 386 OK 45 62 - 72 - 827/2.1=10, 338/2.1=9...(29) HA ARG 103 - HG2 ARG 403 OK 39 100 - 40 - 3544/1.8=6, 446/2.9=6...(14) HA LEU 86 - HG2 ARG 403 OK 15 99 - 16 - 3544/1.8=3, 446/2.9=2...(5) HA LEU 86 - HG2 ARG 103 OK 15 99 - 15 - 3544/1.8=2, 446/3.0=2...(5) HA ARG 103 - HG LEU 386 OK 13 65 - 20 - 827/2.1=3, 825/2.1=3...(5) HA ARG 103 - HG LEU 86 OK 13 65 - 19 - 827/2.1=3, 825/2.1=3...(5) HA LEU 118 - HG2 ARG 403 lone 9 97 - 9 - 3541/2.9=2, 446/2.9=2...(4) HA LEU 118 - HG2 ARG 103 lone 8 97 - 8 - 3541/3.0=2, 446/3.0=1 HA PRO 98 - HG2 ARG 403 lone 5 81 - 6 - 3435/4.9=2 HA LEU 86 - HG2 ARG 423 lone 5 94 - 5 - HA LEU 86 - HG2 ARG 123 lone 5 94 - 5 - HA PRO 98 - HG2 ARG 103 lone 4 81 - 5 - 3435/5.0=2 HA ARG 103 - HG2 ARG 423 lone 4 97 - 4 - HA ARG 103 - HG2 ARG 123 lone 4 97 - 4 - HA LEU 118 - HG2 ARG 423 lone 3 92 - 3 - HA GLU 76 - HG LEU 386 lone 3 60 - 4 - HA GLU 76 - HG LEU 86 lone 3 60 - 4 - HA LEU 118 - HG2 ARG 123 lone 2 92 - 3 - HA LEU 118 - HG LEU 386 lone 2 61 - 4 - HA LEU 118 - HG LEU 86 lone 2 61 - 4 - HA GLU 76 - HG2 ARG 403 lone 2 97 - 2 - HA GLU 76 - HG2 ARG 103 lone 2 97 - 2 - HA GLU 76 - HG2 ARG 423 lone 1 91 - 2 - HA GLU 76 - HG2 ARG 123 lone 1 91 - 2 - HA GLU 67 - HG LEU 386 lone 1 31 - 4 - HA GLU 67 - HG LEU 86 lone 1 31 - 4 - HA GLU 67 - HG2 ARG 403 lone 1 57 - 2 - HA GLU 67 - HG2 ARG 103 lone 1 57 - 1 - HA PRO 98 - HG2 ARG 423 lone 1 74 - 1 - HA PRO 98 - HG2 ARG 123 lone 1 74 - 1 - HA2 GLY 57 - HG2 ARG 403 lone 0 68 - 1 - HA PRO 98 - HG LEU 386 lone 0 46 - 1 - HA PRO 98 - HG LEU 86 lone 0 46 - 1 - HA2 GLY 57 - HG2 ARG 103 lone 0 68 - 1 - HA3 GLY 39 - HG LEU 386 lone 0 32 - 1 - HA3 GLY 39 - HG LEU 86 lone 0 32 - 1 - HA2 GLY 57 - HG LEU 386 lone 0 37 - 1 - HA2 GLY 57 - HG LEU 86 lone 0 37 - 1 - HA3 GLY 39 - HG2 ARG 403 lone 0 60 - 0 - HA3 GLY 39 - HG2 ARG 103 lone 0 60 - 0 - HA GLU 67 - HG2 ARG 423 lone 0 52 - 0 - HA GLU 67 - HG2 ARG 123 lone 0 52 - 0 - HA2 GLY 57 - HG2 ARG 423 lone 0 62 - 0 - HA2 GLY 57 - HG2 ARG 123 lone 0 62 - 0 - HA3 GLY 39 - HG2 ARG 423 lone 0 54 - 0 - HA3 GLY 39 - HG2 ARG 123 lone 0 54 - 0 - Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.16 A): 12 out of 48 assignments used, quality = 0.90: QG2 ILE 100 + QD ARG 403 OK 31 100 - 31 - 3.2/3551=4, 1614=3...(12) QG2 ILE 100 + QD ARG 103 OK 29 100 - 30 - 3.2/3551=4, 1614=3...(12) QD1 ILE 100 + QD ARG 403 OK 23 90 - 25 - 2728=4, 4.2/3551=3...(10) QD1 ILE 100 + QD ARG 103 OK 22 90 - 24 - 2728=4, 4.2/3551=3...(9) QD2 LEU 86 + QD ARG 403 OK 16 99 - 17 - 2.1/3061=3, 3543/3.1=2...(8) QD2 LEU 86 + QD ARG 103 OK 16 99 - 16 - 2.1/3061=3, 4008=2...(7) QQG VAL 104 + QD ARG 103 OK 15 73 - 20 - 4.9/3552=4, 2.8/3561=4...(8) QD1 LEU 122 + QD ARG 403 OK 13 65 - 20 - 4007=5, 2.1/4008=3...(6) QQG VAL 104 + QD ARG 403 OK 12 73 - 17 - 2.8/3561=3, 4.9/3552=2...(8) QD2 LEU 122 + QD ARG 403 OK 12 63 - 19 - 2.1/4007=6, 4008=2...(5) QD1 LEU 122 + QD ARG 103 OK 12 65 - 18 - 4007=4, 2.1/4008=3...(6) QD2 LEU 122 + QD ARG 103 OK 11 63 - 18 - 2.1/4007=6, 4008=2, 2.1/1967=1 QD2 LEU 118 - QD ARG 403 lone 5 85 - 5 - 887/4.3=1 QD2 LEU 118 - QD ARG 103 lone 4 85 - 5 - QG2 VAL 77 - QD ARG 403 lone 4 97 - 4 - QG1 VAL 77 - QD ARG 403 lone 4 99 - 4 - QG2 VAL 77 - QD ARG 103 lone 4 97 - 4 - QG1 VAL 77 - QD ARG 103 lone 4 99 - 4 - HB3 LEU 96 - QD ARG 403 lone 3 73 - 4 - HB3 LEU 96 - QD ARG 103 lone 3 73 - 4 - QD1 LEU 122 - QD ARG 346 lone 3 61 - 5 - 4007=1 QD1 LEU 122 - QD ARG 46 lone 3 61 - 4 - 4007=1 QD2 LEU 122 - QD ARG 346 lone 3 58 - 4 - 2.1/4007=1 QD2 LEU 122 - QD ARG 46 lone 2 58 - 4 - 2.1/4007=1 QG1 VAL 88 - QD ARG 403 lone 2 97 - 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 103 lone 2 97 - 2 - QD1 ILE 100 - QD ARG 46 lone 2 85 - 2 - QD1 ILE 100 - QD ARG 346 lone 2 85 - 2 - ?HB3 LEU 73 - QD ARG 403 lone 1 100 - 1 - QQG VAL 104 - QD ARG 346 lone 1 68 - 2 - ?HB3 LEU 73 - QD ARG 103 lone 1 100 - 1 - QQG VAL 104 - QD ARG 46 lone 1 68 - 2 - QD2 LEU 86 - QD ARG 346 lone 1 96 - 1 - QD2 LEU 86 - QD ARG 46 lone 1 96 - 1 - QD2 LEU 118 - QD ARG 346 lone 1 80 - 1 - QD2 LEU 118 - QD ARG 46 lone 1 80 - 1 - HB3 LEU 96 - QD ARG 346 lone 1 68 - 1 - HB3 LEU 96 - QD ARG 46 lone 1 68 - 1 - QG2 VAL 77 - QD ARG 346 lone 1 93 - 1 - QG2 VAL 77 - QD ARG 46 lone 1 93 - 1 - QG1 VAL 77 - QD ARG 346 lone 0 95 - 0 - QG1 VAL 77 - QD ARG 46 lone 0 95 - 0 - QG1 VAL 88 - QD ARG 46 lone 0 92 - 0 - QG1 VAL 88 - QD ARG 346 lone 0 92 - 0 - ?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 26 99 - 26 - 449/2.9=4, 3550/1.8=4...(11) HA LEU 73 - HG LEU 386 OK 12 53 - 23 - 2650/2.1=11, 4008/2.1=3...(5) HA LEU 73 - HG LEU 86 OK 12 53 - 22 - 2650/2.1=11, 4008/2.1=3...(5) QD ARG 103 - HG LEU 386 poor 10 63 - 16 - 3061/2.1=2, 4008/2.1=2...(4) QD ARG 103 - HG LEU 86 poor 10 63 - 15 - 3061/2.1=2, 4008/2.1=2...(4) HA LEU 73 - HG2 ARG 403 lone 8 90 - 9 - 3550/1.8=1, 449/2.9=1 HA LEU 73 - HG2 ARG 103 lone 7 90 - 8 - 3550/1.8=1, 449/3.0=1 QD ARG 46 - HG2 ARG 403 lone 6 100 - 6 - 3550/1.8=1 QD ARG 46 - HG2 ARG 103 lone 6 100 - 6 - 3550/1.8=1 HD3 PRO 97 - HG2 ARG 403 lone 6 92 - 6 - HD3 PRO 97 - HG2 ARG 103 lone 6 92 - 6 - HD2 ARG 70 - HG2 ARG 403 lone 5 76 - 6 - QD ARG 103 - HG2 ARG 423 lone 4 94 - 5 - HD2 ARG 70 - HG2 ARG 103 lone 4 76 - 6 - QD ARG 103 - HG2 ARG 123 lone 4 94 - 4 - HD3 PRO 97 - HG LEU 386 lone 3 55 - 6 - HD3 PRO 97 - HG LEU 86 lone 3 55 - 6 - HA LEU 73 - HG2 ARG 423 lone 2 84 - 3 - HD3 PRO 97 - HG2 ARG 123 lone 2 86 - 2 - HD3 PRO 97 - HG2 ARG 423 lone 2 86 - 2 - HD2 ARG 108 - HG2 ARG 403 lone 2 83 - 2 - HB2 PHE 50 - HG2 ARG 403 lone 2 99 - 2 - HB2 PHE 50 - HG2 ARG 103 lone 2 99 - 2 - HD2 ARG 108 - HG2 ARG 103 lone 2 83 - 2 - HA LEU 73 - HG2 ARG 123 lone 2 84 - 2 - HD2 ARG 108 - HG2 ARG 423 lone 2 76 - 2 - HD2 ARG 108 - HG2 ARG 123 lone 1 76 - 2 - HD2 ARG 70 - HG LEU 386 lone 1 42 - 3 - HD2 ARG 70 - HG LEU 86 lone 1 42 - 3 - HD2 ARG 108 - HG LEU 386 lone 1 47 - 2 - HD2 ARG 108 - HG LEU 86 lone 1 47 - 2 - HD2 ARG 70 - HG2 ARG 423 lone 1 70 - 1 - HD2 ARG 70 - HG2 ARG 123 lone 1 70 - 1 - HB2 PHE 47 - HG LEU 386 lone 1 44 - 2 - HB2 PHE 47 - HG LEU 86 lone 1 44 - 2 - HB2 PHE 50 - HG LEU 386 lone 1 62 - 1 - HB2 PHE 50 - HG LEU 86 lone 1 62 - 1 - HB2 PHE 47 - HG2 ARG 403 lone 1 78 - 1 - HB2 PHE 47 - HG2 ARG 103 lone 1 78 - 1 - QD ARG 124 - HG2 ARG 423 lone 1 52 - 1 - QD ARG 124 - HG2 ARG 123 lone 1 52 - 1 - QD ARG 46 - HG LEU 386 lone 1 65 - 1 - QD ARG 46 - HG LEU 86 lone 1 65 - 1 - QD ARG 124 - HG2 ARG 403 lone 1 57 - 1 - HB2 PHE 50 - HG2 ARG 423 lone 1 94 - 1 - HB2 PHE 50 - HG2 ARG 123 lone 1 94 - 1 - QD ARG 124 - HG2 ARG 103 lone 1 57 - 1 - QD ARG 46 - HG2 ARG 423 lone 0 96 - 0 - QD ARG 46 - HG2 ARG 123 lone 0 96 - 0 - QD ARG 124 - HG LEU 386 lone 0 31 - 1 - QD ARG 124 - HG LEU 86 lone 0 31 - 1 - HB2 PHE 47 - HG2 ARG 423 lone 0 72 - 0 - HB2 PHE 47 - HG2 ARG 123 lone 0 72 - 0 - Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 3.83 A): 4 out of 60 assignments used, quality = 0.75: HA ILE 100 + HG2 ARG 403 OK 41 97 - 42 - 3549/1.8=7, 3551/2.5=7...(21) HA ILE 100 + HG2 ARG 103 OK 39 97 - 40 - 3549/1.8=7, 3551/2.5=6...(20) HA ILE 100 + HG2 ARG 123 OK 18 92 - 19 - 3549/1.8=3, 421=2...(10) HA ILE 100 + HG2 ARG 423 OK 17 92 - 19 - 3549/1.8=3, 421=2...(9) HD2 PRO 75 - HG2 ARG 423 poor 10 97 - 10 - 3549/1.8=2, 2707/4.9=2...(4) HD2 PRO 75 - HG2 ARG 123 lone 8 97 - 8 - 2684=1, 2691/4.0=1, 3549/1.8=1 HD2 PRO 75 - HG LEU 386 poor 7 65 - 11 - ~3264=6, 2684=2, 1.8/2677=1 HD2 PRO 75 - HG LEU 86 poor 7 65 - 11 - ~3264=6, 2684=2, 1.8/2677=1 HA ARG 46 - HG2 ARG 403 lone 7 83 - 8 - 3549/1.8=1 HA ARG 46 - HG2 ARG 103 lone 6 83 - 7 - 3549/1.8=1 QA GLY 121 - HG2 ARG 423 lone 5 67 - 8 - 4.5/4035=7, 4.4/4034=1 QA GLY 121 - HG2 ARG 123 lone 5 67 - 8 - 4.5/4035=6, 4.4/4034=1 HA ILE 100 - HG LEU 86 lone 5 61 - 8 - HA ILE 100 - HG LEU 386 lone 5 61 - 8 - HD2 PRO 75 - HG2 ARG 403 lone 5 100 - 5 - HD2 PRO 75 - HG2 ARG 103 lone 5 100 - 5 - HA GLN 71 - HG2 ARG 403 lone 4 78 - 5 - ~274=1 HA GLN 71 - HG2 ARG 103 lone 4 78 - 5 - ~274=1 QA GLY 121 - HG2 ARG 403 lone 4 73 - 5 - HA PHE 92 - HG2 ARG 403 lone 4 99 - 4 - HA PHE 92 - HG2 ARG 103 lone 3 99 - 3 - QA GLY 121 - HG2 ARG 103 lone 3 73 - 4 - HA PRO 112 - HG LEU 86 lone 3 46 - 7 - HA PRO 112 - HG LEU 386 lone 3 46 - 7 - HA PRO 112 - HG2 ARG 403 lone 2 81 - 2 - HA PRO 112 - HG2 ARG 103 lone 2 81 - 2 - HB3 SER 111 - HG2 ARG 403 lone 2 99 - 2 - HA PHE 92 - HG LEU 386 lone 2 62 - 3 - HA PHE 92 - HG LEU 86 lone 2 62 - 3 - HB3 SER 111 - HG2 ARG 103 lone 2 99 - 2 - HA GLN 105 - HG2 ARG 103 lone 2 65 - 3 - ~1217=1 HA GLN 105 - HG2 ARG 403 lone 2 65 - 3 - ~1217=1 HB3 SER 111 - HG2 ARG 423 lone 2 94 - 2 - HB3 SER 111 - HG2 ARG 123 lone 2 94 - 2 - HB3 SER 79 - HG2 ARG 403 lone 1 100 - 1 - HB3 SER 79 - HG2 ARG 103 lone 1 100 - 1 - HA PRO 112 - HG2 ARG 423 lone 1 74 - 2 - HA PRO 112 - HG2 ARG 123 lone 1 74 - 2 - HB3 SER 111 - HG LEU 386 lone 1 63 - 2 - HB3 SER 111 - HG LEU 86 lone 1 63 - 2 - HA PHE 92 - HG2 ARG 423 lone 1 94 - 1 - HA PHE 92 - HG2 ARG 123 lone 1 94 - 1 - HA ARG 46 - HG LEU 386 lone 1 47 - 2 - HA ARG 46 - HG LEU 86 lone 1 47 - 2 - HA GLN 71 - HG LEU 386 lone 1 44 - 1 - HA GLN 71 - HG LEU 86 lone 1 44 - 1 - HB3 SER 79 - HG2 ARG 423 lone 1 96 - 1 - HB3 SER 79 - HG2 ARG 123 lone 1 96 - 1 - HA GLN 71 - HG2 ARG 423 lone 0 72 - 1 - HA GLN 71 - HG2 ARG 123 lone 0 72 - 1 - HA ARG 46 - HG2 ARG 423 lone 0 76 - 1 - HA ARG 46 - HG2 ARG 123 lone 0 76 - 1 - QA GLY 121 - HG LEU 386 lone 0 41 - 1 - QA GLY 121 - HG LEU 86 lone 0 41 - 1 - HA GLN 105 - HG LEU 386 lone 0 36 - 1 - HA GLN 105 - HG LEU 86 lone 0 36 - 1 - HA GLN 105 - HG2 ARG 423 lone 0 60 - 1 - HA GLN 105 - HG2 ARG 123 lone 0 60 - 1 - HB3 SER 79 - HG LEU 386 lone 0 65 - 0 - HB3 SER 79 - HG LEU 86 lone 0 65 - 0 - Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 4 out of 32 assignments used, quality = 0.77: HA ILE 100 + HG3 ARG 403 OK 44 100 - 44 - 3551/2.5=8, 3548/1.8=7...(23) HA ILE 100 + HG3 ARG 103 OK 42 100 - 42 - 3551/2.5=7, 3548/1.8=6...(21) HA ILE 100 + HG3 ARG 123 OK 18 98 - 18 - 3548/1.8=3, 3455/2.5=2...(10) HA ILE 100 + HG3 ARG 423 OK 17 98 - 17 - 3548/1.8=3, 3455/2.5=2...(10) HD2 PRO 75 - HG3 ARG 423 lone 10 96 - 10 - 2707/4.9=2, 3548/1.8=2 HD2 PRO 75 - HG3 ARG 123 lone 7 96 - 7 - 2691/4.0=1, 3548/1.8=1 HA ARG 46 - HG3 ARG 403 lone 7 65 - 10 - 3548/1.8=1, 3551/2.5=1 HA ARG 46 - HG3 ARG 103 lone 6 65 - 9 - 3548/1.8=1 HD2 PRO 75 - HG3 ARG 403 lone 5 99 - 5 - HD2 PRO 75 - HG3 ARG 103 lone 5 99 - 5 - HA GLN 71 - HG3 ARG 403 lone 4 60 - 7 - 2.9/285=1, ~274=1, ~276=1 HA GLN 71 - HG3 ARG 103 lone 4 60 - 6 - 2.9/285=1, ~274=1, ~276=1 HA PHE 92 - HG3 ARG 403 lone 3 92 - 4 - HA PHE 92 - HG3 ARG 103 lone 3 92 - 4 - HB3 SER 111 - HG3 ARG 403 lone 2 93 - 2 - HB3 SER 111 - HG3 ARG 103 lone 2 93 - 2 - HB3 SER 111 - HG3 ARG 423 lone 2 89 - 2 - HB3 SER 111 - HG3 ARG 123 lone 2 89 - 2 - HB3 SER 79 - HG3 ARG 403 lone 1 97 - 1 - HB3 SER 79 - HG3 ARG 103 lone 1 97 - 1 - HA PRO 112 - HG3 ARG 403 lone 1 63 - 2 - HA PRO 112 - HG3 ARG 103 lone 1 63 - 2 - HA PHE 92 - HG3 ARG 423 lone 1 88 - 1 - HA PHE 92 - HG3 ARG 123 lone 1 88 - 1 - HB3 SER 79 - HG3 ARG 423 lone 1 93 - 1 - HB3 SER 79 - HG3 ARG 123 lone 1 93 - 1 - HA PRO 112 - HG3 ARG 423 lone 1 59 - 1 - HA PRO 112 - HG3 ARG 123 lone 1 59 - 1 - HA ARG 46 - HG3 ARG 423 lone 0 61 - 1 - HA ARG 46 - HG3 ARG 123 lone 0 61 - 1 - HA GLN 71 - HG3 ARG 423 lone 0 56 - 1 - HA GLN 71 - HG3 ARG 123 lone 0 56 - 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 22 99 - 23 - 449/2.9=4, 3552/3.9=3...(11) HA LEU 73 - HG3 ARG 403 lone 7 90 - 8 - 449/2.9=1, 3547/1.8=1 HA LEU 73 - HG3 ARG 103 lone 6 90 - 7 - 449/3.0=1 QD ARG 46 - HG3 ARG 403 lone 6 100 - 6 - QD ARG 46 - HG3 ARG 103 lone 5 100 - 5 - HD2 ARG 70 - HG3 ARG 403 lone 5 76 - 7 - HD2 ARG 70 - HG3 ARG 103 lone 5 76 - 7 - HD3 PRO 97 - HG3 ARG 403 lone 5 92 - 5 - HD3 PRO 97 - HG3 ARG 103 lone 4 92 - 5 - QD ARG 103 - HG3 ARG 423 lone 4 96 - 4 - QD ARG 103 - HG3 ARG 123 lone 3 96 - 3 - HA LEU 73 - HG3 ARG 423 lone 2 86 - 2 - HD2 ARG 108 - HG3 ARG 403 lone 2 83 - 2 - HD2 ARG 108 - HG3 ARG 423 lone 2 78 - 2 - HD2 ARG 108 - HG3 ARG 103 lone 2 83 - 2 - HA LEU 73 - HG3 ARG 123 lone 1 86 - 2 - HD3 PRO 97 - HG3 ARG 123 lone 1 88 - 2 - HD3 PRO 97 - HG3 ARG 423 lone 1 88 - 2 - HB2 PHE 50 - HG3 ARG 403 lone 1 99 - 1 - HD2 ARG 108 - HG3 ARG 123 lone 1 78 - 2 - HB2 PHE 50 - HG3 ARG 103 lone 1 99 - 1 - HD2 ARG 70 - HG3 ARG 423 lone 1 72 - 1 - HD2 ARG 70 - HG3 ARG 123 lone 1 72 - 1 - HB2 PHE 47 - HG3 ARG 403 lone 1 78 - 1 - HB2 PHE 47 - HG3 ARG 103 lone 1 78 - 1 - QD ARG 124 - HG3 ARG 403 lone 1 57 - 1 - QD ARG 124 - HG3 ARG 103 lone 0 57 - 1 - QD ARG 46 - HG3 ARG 423 lone 0 98 - 0 - QD ARG 46 - HG3 ARG 123 lone 0 98 - 0 - HB2 PHE 50 - HG3 ARG 423 lone 0 96 - 0 - HB2 PHE 50 - HG3 ARG 123 lone 0 96 - 0 - QD ARG 124 - HG3 ARG 423 lone 0 54 - 1 - HB2 PHE 47 - HG3 ARG 423 lone 0 74 - 0 - HB2 PHE 47 - HG3 ARG 123 lone 0 74 - 0 - QD ARG 124 - HG3 ARG 123 lone 0 54 - 1 - Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.42 A): 4 out of 32 assignments used, quality = 0.80: HA ARG 46 + QD ARG 46 OK 35 61 - 58 - 4.4=46, 2.9/1962=7...(5) HA ILE 100 + QD ARG 403 OK 33 100 - 34 - 3549/2.5=5, 3548/2.5=4...(13) HA ILE 100 + QD ARG 103 OK 32 100 - 32 - 3549/2.5=5, 3548/2.5=4...(11) HA ARG 46 + QD ARG 346 OK 31 61 - 51 - 52/2.1=8, 3.3/1968=8...(13) HA ARG 46 - QD ARG 403 lone 4 65 - 7 - HA ARG 46 - QD ARG 103 lone 4 65 - 6 - HD2 PRO 75 - QD ARG 403 lone 4 99 - 4 - HD2 PRO 75 - QD ARG 103 lone 3 99 - 3 - HA GLN 71 - QD ARG 403 lone 3 60 - 5 - 2.9/274=2 HA GLN 71 - QD ARG 103 lone 3 60 - 5 - 2.9/274=1 HA PHE 92 - QD ARG 403 lone 3 92 - 3 - HA PHE 92 - QD ARG 103 lone 2 92 - 3 - HA ILE 100 - QD ARG 346 lone 2 97 - 2 - HA ILE 100 - QD ARG 46 lone 2 97 - 2 - HA PHE 92 - QD ARG 346 lone 2 87 - 2 - HA PHE 92 - QD ARG 46 lone 2 87 - 2 - HB3 SER 111 - QD ARG 403 lone 1 93 - 1 - HB3 SER 111 - QD ARG 103 lone 1 93 - 1 - HD2 PRO 75 - QD ARG 346 lone 1 95 - 1 - HD2 PRO 75 - QD ARG 46 lone 1 95 - 1 - HA PRO 112 - QD ARG 403 lone 1 63 - 1 - HA PRO 112 - QD ARG 103 lone 1 63 - 1 - HA PRO 112 - QD ARG 346 lone 1 58 - 1 - HA PRO 112 - QD ARG 46 lone 1 58 - 1 - HB3 SER 79 - QD ARG 403 lone 1 97 - 1 - HB3 SER 79 - QD ARG 103 lone 1 97 - 1 - HB3 SER 79 - QD ARG 346 lone 1 92 - 1 - HB3 SER 79 - QD ARG 46 lone 1 92 - 1 - HB3 SER 111 - QD ARG 346 lone 0 88 - 0 - HB3 SER 111 - QD ARG 46 lone 0 88 - 0 - HA GLN 71 - QD ARG 346 lone 0 55 - 1 - HA GLN 71 - QD ARG 46 lone 0 55 - 1 - Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 4 out of 24 assignments used, quality = 0.93: HA ARG 103 + QD ARG 103 OK 82 99 - 83 - 4.4=62, 3544/2.5=14...(13) HA ARG 103 + QD ARG 403 OK 46 99 - 47 - 445=7, 446/3.1=6...(17) HA LEU 86 + QD ARG 403 OK 18 90 - 20 - 4.0/3061=3, 446/3.1=2...(8) HA LEU 86 + QD ARG 103 OK 17 90 - 19 - 4.0/3061=2, 3544/2.5=2...(7) HA LEU 118 - QD ARG 403 poor 9 87 - 10 - 3541/3.1=2, 446/3.1=2 HA LEU 118 - QD ARG 103 lone 8 87 - 9 - 3541/3.4=2, 446/3.4=1 HA ARG 103 - QD ARG 346 lone 8 95 - 8 - 445=1, 3.0/449=1 HA PRO 98 - QD ARG 403 lone 7 95 - 8 - 3435/5.3=2 HA ARG 103 - QD ARG 46 lone 7 95 - 7 - 445=1 HA PRO 98 - QD ARG 103 lone 6 95 - 7 - 3435/5.3=2 HA GLU 99 - QD ARG 403 lone 4 76 - 5 - 3.6/3560=3 HA GLU 99 - QD ARG 103 lone 3 76 - 5 - 3.6/3560=3 HA GLU 76 - QD ARG 403 lone 2 85 - 2 - HA GLU 76 - QD ARG 103 lone 2 85 - 2 - HA LEU 86 - QD ARG 346 lone 1 85 - 2 - HA LEU 86 - QD ARG 46 lone 1 85 - 2 - HA LEU 118 - QD ARG 346 lone 1 82 - 1 - HA LEU 118 - QD ARG 46 lone 1 82 - 1 - HA PRO 98 - QD ARG 346 lone 1 90 - 1 - HA PRO 98 - QD ARG 46 lone 1 90 - 1 - HA GLU 99 - QD ARG 346 lone 1 71 - 1 - HA GLU 99 - QD ARG 46 lone 1 71 - 1 - HA GLU 76 - QD ARG 346 lone 0 80 - 0 - HA GLU 76 - QD ARG 46 lone 0 80 - 0 - Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 10 out of 48 assignments used, quality = 0.91: QG2 ILE 100 + HG3 ARG 403 OK 31 100 - 31 - 3.2/3549=4, 3546/2.5=3...(15) QG2 ILE 100 + HG3 ARG 103 OK 29 100 - 29 - 3.2/3549=4, 3546/2.5=3...(14) QD1 ILE 100 + HG3 ARG 403 OK 21 90 - 23 - 4.2/3549=3, 2728/2.5=3...(11) QD1 ILE 100 + HG3 ARG 123 OK 20 86 - 24 - 2729/2.5=10, 4039/2.5=3...(6) QD1 ILE 100 + HG3 ARG 423 OK 20 86 - 23 - 2729/2.5=9, 4039/2.5=3...(6) QG2 ILE 100 + HG3 ARG 123 OK 20 98 - 20 - ~2729=5, 4039/2.5=2...(8) QD1 ILE 100 + HG3 ARG 103 OK 20 90 - 22 - 4.2/3549=3, 2728/2.5=3...(10) QG2 ILE 100 + HG3 ARG 423 OK 19 98 - 19 - ~2729=4, 4039/2.5=2...(6) QQG VAL 104 + HG3 ARG 103 OK 17 73 - 23 - 4.9/3544=5, ~3569=4...(10) QD2 LEU 86 + HG3 ARG 403 OK 17 99 - 17 - 3543/2.9=2, 3546/2.5=2...(8) QD2 LEU 86 - HG3 ARG 103 OK 16 99 - 16 - 3546/2.5=2, 3543/3.0=2...(8) QQG VAL 104 - HG3 ARG 403 OK 13 73 - 18 - 4.9/3544=2, 3543/2.9=2...(10) QD1 LEU 122 - HG3 ARG 403 OK 12 65 - 19 - 4007/2.5=4, ~4008=2...(6) QD1 LEU 122 - HG3 ARG 103 OK 11 65 - 18 - 4007/2.5=4, ~4008=2...(5) QD2 LEU 122 - HG3 ARG 403 OK 11 63 - 17 - ~4007=4, 4008/2.5=2...(5) QD2 LEU 122 - HG3 ARG 103 poor 10 63 - 16 - ~4007=3, 4008/2.5=2...(5) QD1 LEU 122 - HG3 ARG 423 poor 9 61 - 15 - 4039/2.5=3, 1302/5.0=1...(6) QD2 LEU 122 - HG3 ARG 423 poor 8 59 - 14 - 4039/2.5=3, 3992/5.0=2...(7) QD1 LEU 122 - HG3 ARG 123 poor 8 61 - 14 - 4039/2.5=3, ~4039=1...(6) QD2 LEU 122 - HG3 ARG 123 poor 8 59 - 13 - 4039/2.5=3, ~4039=2...(6) QD2 LEU 86 - HG3 ARG 423 lone 7 97 - 7 - QD2 LEU 86 - HG3 ARG 123 lone 7 97 - 7 - QG2 VAL 77 - HG3 ARG 423 lone 6 94 - 6 - 1730=1 QG2 VAL 77 - HG3 ARG 403 lone 6 97 - 6 - 1730=1 QG1 VAL 77 - HG3 ARG 423 lone 5 96 - 6 - QG2 VAL 77 - HG3 ARG 103 lone 5 97 - 5 - QG1 VAL 77 - HG3 ARG 403 lone 5 99 - 5 - QG2 VAL 77 - HG3 ARG 123 lone 5 94 - 5 - 1730=1 QD2 LEU 118 - HG3 ARG 403 lone 5 85 - 6 - 887/3.9=1 QG1 VAL 77 - HG3 ARG 123 lone 5 96 - 5 - QG1 VAL 77 - HG3 ARG 103 lone 5 99 - 5 - QD2 LEU 118 - HG3 ARG 103 lone 5 85 - 6 - 887/3.9=1 QG1 VAL 88 - HG3 ARG 403 lone 3 97 - 3 - QG1 VAL 88 - HG3 ARG 103 lone 2 97 - 2 - QQG VAL 104 - HG3 ARG 423 lone 2 69 - 2 - HB3 LEU 96 - HG3 ARG 403 lone 2 73 - 2 - HB3 LEU 96 - HG3 ARG 103 lone 2 73 - 2 - QQG VAL 104 - HG3 ARG 123 lone 2 69 - 2 - ?HB3 LEU 73 - HG3 ARG 423 lone 1 97 - 1 - ?HB3 LEU 73 - HG3 ARG 403 lone 1 100 - 1 - ?HB3 LEU 73 - HG3 ARG 103 lone 1 100 - 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 - QD2 LEU 118 - HG3 ARG 423 lone 1 81 - 1 - QD2 LEU 118 - HG3 ARG 123 lone 1 81 - 1 - HB3 LEU 96 - HG3 ARG 423 lone 0 69 - 0 - 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): 7 out of 60 assignments used, quality = 0.93: QD2 LEU 86 + HG LEU 86 OK 61 61 - 100 - 2.1=100 QD2 LEU 86 + HG LEU 386 OK 34 61 - 55 - 3051/3.0=6, 3050=5...(24) QD1 ILE 100 + HG2 ARG 123 OK 24 97 - 25 - 2729/2.5=10, 631=3...(8) QG2 ILE 100 + HG2 ARG 403 OK 24 85 - 28 - 3.2/3548=3, 3546/2.5=2...(13) QD1 ILE 100 + HG2 ARG 423 OK 23 97 - 24 - 2729/2.5=9, 631=2...(8) QD1 ILE 100 + HG2 ARG 403 OK 23 100 - 23 - 2728/2.5=3, 631=2...(10) QG2 ILE 100 + HG2 ARG 103 OK 23 85 - 27 - 3.2/3548=3, 3546/2.5=2...(11) QD1 ILE 100 - HG2 ARG 103 OK 22 100 - 22 - 2728/2.5=3, 631=2...(9) QQG VAL 104 - HG2 ARG 103 OK 20 98 - 21 - 3578/3.9=4, ~3569=3...(11) QD1 LEU 122 - HG2 ARG 403 OK 18 96 - 19 - 4007/2.5=5, 3994/4.9=2...(6) QD1 LEU 122 - HG2 ARG 103 OK 17 96 - 18 - 4007/2.5=5, 3994/5.0=2...(6) QQG VAL 104 - HG2 ARG 403 OK 16 98 - 17 - 3578/3.9=2, 3543/2.9=2...(10) QD2 LEU 122 - HG2 ARG 403 OK 16 95 - 17 - ~4007=3, 4008/2.5=2...(6) QD2 LEU 122 - HG2 ARG 103 OK 15 95 - 16 - ~4007=3, 4008/2.5=2...(6) QG2 ILE 100 - HG2 ARG 123 OK 15 78 - 19 - ~2729=4, 4039/2.5=2...(7) QD2 LEU 86 - HG2 ARG 403 OK 15 98 - 15 - 4008/2.5=2, 3543/2.9=2...(7) QG2 ILE 100 - HG2 ARG 423 OK 15 78 - 19 - ~2729=3, 4039/2.5=2...(7) QD2 LEU 86 - HG2 ARG 103 OK 14 98 - 15 - 4008/2.5=2, 3543/3.0=1...(7) QD2 LEU 122 - HG2 ARG 423 OK 14 89 - 16 - 4039/2.5=2, 3992/5.0=2...(7) QD1 LEU 122 - HG2 ARG 423 OK 13 90 - 15 - 4039/2.5=2, 933/3.8=2...(7) QD2 LEU 122 - HG2 ARG 123 OK 13 89 - 15 - 4039/2.5=2, 3992/4.9=2...(7) QD1 LEU 122 - HG2 ARG 123 OK 13 90 - 14 - 4039/2.5=3, 933/4.0=2...(7) QD2 LEU 86 - HG2 ARG 423 lone 7 93 - 7 - QD2 LEU 86 - HG2 ARG 123 lone 6 93 - 6 - QG2 VAL 77 - HG2 ARG 423 lone 5 96 - 5 - QG2 VAL 77 - HG2 ARG 123 lone 5 96 - 5 - QG2 VAL 77 - HG2 ARG 403 lone 5 100 - 5 - QD1 ILE 100 - HG LEU 86 lone 5 65 - 7 - QD1 ILE 100 - HG LEU 386 lone 5 65 - 7 - QG2 VAL 77 - HG2 ARG 103 lone 4 100 - 4 - QG2 VAL 77 - HG LEU 386 lone 4 64 - 6 - 1736/4.3=1 QG2 VAL 77 - HG LEU 86 lone 4 64 - 6 - 1736/4.3=1 QG2 ILE 100 - HG LEU 86 lone 4 49 - 7 - QG2 ILE 100 - HG LEU 386 lone 3 49 - 7 - QG1 VAL 77 - HG2 ARG 403 lone 3 78 - 4 - QG1 VAL 77 - HG2 ARG 423 lone 3 72 - 4 - QG1 VAL 77 - HG2 ARG 103 lone 3 78 - 4 - QG1 VAL 77 - HG2 ARG 123 lone 3 72 - 4 - QQG VAL 104 - HG2 ARG 423 lone 2 93 - 3 - QG1 VAL 88 - HG LEU 386 lone 2 37 - 7 - QG1 VAL 88 - HG LEU 86 lone 2 37 - 6 - QG1 VAL 77 - HG LEU 386 lone 2 44 - 5 - QQG VAL 104 - HG2 ARG 123 lone 2 93 - 2 - QG1 VAL 77 - HG LEU 86 lone 2 44 - 5 - QQG VAL 104 - HG LEU 386 lone 2 61 - 3 - QQG VAL 104 - HG LEU 86 lone 2 61 - 3 - ?HB3 LEU 73 - HG2 ARG 423 lone 2 96 - 2 - QG1 VAL 88 - HG2 ARG 403 lone 1 68 - 2 - QG1 VAL 88 - HG2 ARG 103 lone 1 68 - 2 - QD1 LEU 122 - HG LEU 386 lone 1 58 - 2 - QD1 LEU 122 - HG LEU 86 lone 1 58 - 2 - ?HB3 LEU 73 - HG2 ARG 123 lone 1 96 - 1 - QD2 LEU 122 - HG LEU 386 lone 1 57 - 2 - QD2 LEU 122 - HG LEU 86 lone 1 57 - 2 - ?HB3 LEU 73 - HG2 ARG 403 lone 1 100 - 1 - ?HB3 LEU 73 - HG2 ARG 103 lone 1 100 - 1 - ?HB3 LEU 73 - HG LEU 386 lone 1 64 - 1 - ?HB3 LEU 73 - HG LEU 86 lone 1 64 - 1 - QG1 VAL 88 - HG2 ARG 423 lone 1 62 - 1 - QG1 VAL 88 - HG2 ARG 123 lone 1 62 - 1 - Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 9 out of 60 assignments used, quality = 0.94: QQG VAL 104 + HB3 ARG 103 OK 32 98 - 32 - 2.8/3567=8, 3578/3.0=6...(11) QQG VAL 104 + HB3 ARG 403 OK 30 98 - 31 - 3582/4.7=4, 3578/3.0=4...(14) QG2 ILE 100 + HB3 ARG 403 OK 27 85 - 32 - 3543/1.8=3, 3546/3.1=3...(17) QD1 LEU 122 + HB3 ARG 403 OK 27 96 - 28 - 4007/3.1=6, 3994/4.1=3...(11) QG2 ILE 100 + HB3 ARG 103 OK 25 85 - 30 - 3543/1.8=3, 1676/4.3=2...(15) QD1 LEU 122 + HB3 ARG 103 OK 25 96 - 26 - 4007/3.4=5, 3994/3.8=3...(10) QD1 ILE 100 + HB3 ARG 403 OK 24 100 - 24 - 2728/3.1=3, 3543/1.8=3...(12) QD2 LEU 122 + HB3 ARG 403 OK 23 95 - 25 - ~4007=3, 4008/3.1=3...(11) QD2 LEU 86 + HB3 ARG 403 OK 23 98 - 24 - 3543/1.8=3, 827/3.0=2...(8) QD1 ILE 100 - HB3 ARG 103 OK 23 100 - 23 - 2728/3.4=3, 3543/1.8=2...(11) QD2 LEU 86 - HB3 ARG 103 OK 22 98 - 23 - 3543/1.8=3, 827/3.0=2...(8) QD2 LEU 122 - HB3 ARG 103 OK 21 95 - 23 - ~4007=3, 4008/3.4=2...(10) QG2 VAL 77 - HB3 ARG 403 lone 6 100 - 6 - 1731/1.8=1 QG2 VAL 77 - HB3 ARG 103 lone 5 100 - 5 - QD1 LEU 122 - QB ARG 346 lone 5 55 - 9 - 4007/2.2=2, 3995/4.0=1 QD1 LEU 122 - QB ARG 46 lone 5 55 - 9 - 4007/2.3=2, 3995/4.0=1 QG1 VAL 77 - HB3 ARG 403 lone 5 78 - 6 - QD2 LEU 122 - QB ARG 346 lone 4 54 - 8 - 3991/4.0=1, ~4007=1 QG1 VAL 77 - HB3 ARG 103 lone 4 78 - 5 - QD2 LEU 122 - QB ARG 46 lone 4 54 - 8 - 3991/4.0=1 QQG VAL 104 - QB ARG 346 lone 2 58 - 3 - 3585/4.0=1 QQG VAL 104 - QB ARG 46 lone 2 58 - 3 - 3585/4.0=1 QG1 VAL 88 - HB3 ARG 403 lone 2 68 - 2 - QG1 VAL 88 - HB3 ARG 103 lone 2 68 - 2 - ?HB3 LEU 73 - HB3 ARG 403 lone 2 100 - 1 - ?HB3 LEU 73 - HB3 ARG 103 lone 1 100 - 1 - QD1 ILE 100 - HB2 ARG 424 lone 1 46 - 3 - 1340/4.0=1 QD1 ILE 100 - HB2 ARG 124 lone 1 46 - 3 - QD2 LEU 86 - QB ARG 346 lone 1 58 - 2 - QD2 LEU 86 - QB ARG 46 lone 1 58 - 2 - QD1 ILE 100 - QB ARG 346 lone 1 62 - 2 - QD1 ILE 100 - QB ARG 46 lone 1 62 - 2 - QG2 ILE 100 - QB ARG 346 lone 1 46 - 2 - QG2 ILE 100 - QB ARG 46 lone 1 46 - 2 - QD2 LEU 122 - HB2 ARG 424 lone 1 40 - 3 - 3079/4.0=2 QD1 LEU 122 - HB2 ARG 424 lone 1 40 - 2 - 1340/4.0=1 QD2 LEU 122 - HB2 ARG 124 lone 1 40 - 3 - 3079/4.0=2 QD1 LEU 122 - HB2 ARG 124 lone 1 40 - 2 - 1340/4.0=1 QD2 LEU 86 - HB2 ARG 424 lone 1 43 - 2 - QD2 LEU 86 - HB2 ARG 124 lone 1 43 - 2 - QG2 ILE 100 - HB2 ARG 424 lone 1 33 - 2 - QG2 ILE 100 - HB2 ARG 124 lone 1 33 - 2 - QG2 VAL 77 - QB ARG 346 lone 1 61 - 1 - QG2 VAL 77 - QB ARG 46 lone 1 61 - 1 - QG2 VAL 77 - HB2 ARG 424 lone 0 45 - 1 - QG2 VAL 77 - HB2 ARG 124 lone 0 45 - 1 - QQG VAL 104 - HB2 ARG 424 lone 0 43 - 1 - QQG VAL 104 - HB2 ARG 124 lone 0 43 - 1 - QG1 VAL 77 - QB ARG 346 lone 0 41 - 1 - QG1 VAL 77 - QB ARG 46 lone 0 41 - 1 - ?HB3 LEU 73 - HB2 ARG 424 lone 0 45 - 1 - ?HB3 LEU 73 - QB ARG 346 lone 0 61 - 0 - ?HB3 LEU 73 - QB ARG 46 lone 0 61 - 0 - ?HB3 LEU 73 - HB2 ARG 124 lone 0 45 - 1 - QG1 VAL 88 - QB ARG 346 lone 0 35 - 1 - QG1 VAL 88 - QB ARG 46 lone 0 35 - 1 - QG1 VAL 77 - HB2 ARG 424 lone 0 30 - 1 - QG1 VAL 77 - HB2 ARG 124 lone 0 30 - 1 - QG1 VAL 88 - HB2 ARG 424 lone 0 25 - 0 - QG1 VAL 88 - HB2 ARG 124 lone 0 25 - 0 - 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 57 69 - 83 - 821=11, 3047/4.0=9...(36) HB3 LEU 86 + HA ARG 403 OK 25 100 - 25 - 821=4, 1.8/340=3...(7) HB3 LEU 86 + HA ARG 103 OK 25 100 - 25 - 821=4, 1.8/340=3...(7) HB3 LEU 89 - HA LEU 386 OK 22 68 - 32 - 1886=7, 1.8/1888=6...(11) HB3 LEU 89 - HA LEU 86 OK 22 68 - 32 - 1886=7, 1.8/1888=6...(11) HB3 LEU 65 - HA LEU 86 lone 6 62 - 10 - HB3 LEU 65 - HA LEU 386 lone 6 62 - 9 - HB3 LEU 89 - HA ARG 403 lone 5 100 - 5 - 4.3/408=1, 1886=1 HB3 LEU 89 - HA ARG 103 lone 5 100 - 5 - 4.3/408=1, 1886=1 HB3 LEU 62 - HA LEU 386 lone 4 45 - 9 - 1096/3.0=1, ~1100=1, 1108/3.6=1 HB3 LEU 62 - HA LEU 86 lone 4 45 - 9 - 1096/3.0=1, ~1100=1, 1108/3.6=1 HB3 LEU 65 - HA ARG 403 lone 3 96 - 3 - HB3 LEU 65 - HA ARG 103 lone 3 96 - 3 - ?HB3 LEU 73 - HA LEU 386 lone 1 52 - 2 - ?HB3 LEU 73 - HA LEU 86 lone 1 52 - 2 - HB3 LEU 62 - HA ARG 103 lone 1 76 - 1 - HB3 LEU 62 - HA ARG 403 lone 1 76 - 1 - ?HB3 LEU 73 - HA ARG 403 lone 1 84 - 1 - ?HB3 LEU 73 - HA ARG 103 lone 1 84 - 1 - Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 4 out of 20 assignments used, quality = 0.71: QB ALA 102 + HA ARG 103 OK 32 100 - 32 - 1794/3.0=15, 727/3.6=5...(6) QB ALA 102 + HA ARG 403 OK 25 100 - 25 - 1794/3.0=5, 3593/4.8=4...(8) HB3 LEU 118 + HA ARG 403 OK 25 85 - 29 - 727/3.6=4, 3593/4.8=4...(9) HB3 LEU 118 + HA ARG 103 OK 24 85 - 29 - 727/3.6=4, 3593/4.9=4...(9) QB ALA 55 - HA ARG 403 lone 6 93 - 6 - 2112/3.0=1 QB ALA 55 - HA ARG 103 lone 5 93 - 6 - 2112/3.0=1 QB ALA 42 - HA ARG 403 lone 4 100 - 3 - QB ALA 42 - HA ARG 103 lone 3 100 - 3 - HB3 LEU 118 - HA LEU 386 lone 3 52 - 6 - HB3 LEU 118 - HA LEU 86 lone 3 52 - 6 - QB ALA 55 - HA LEU 86 lone 2 60 - 3 - 8153/2.9=2 QB ALA 55 - HA LEU 386 lone 2 60 - 3 - 8153/3.0=2 ?HB3 LEU 73 - HA ARG 403 lone 2 70 - 2 - ?HB3 LEU 73 - HA ARG 103 lone 2 70 - 2 - QB ALA 102 - HA LEU 386 lone 1 69 - 2 - QB ALA 102 - HA LEU 86 lone 1 69 - 2 - QB ALA 42 - HA LEU 86 lone 1 68 - 1 - QB ALA 42 - HA LEU 386 lone 1 68 - 1 - ?HB3 LEU 73 - HA LEU 386 lone 0 41 - 0 - ?HB3 LEU 73 - HA LEU 86 lone 0 41 - 0 - Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 6 out of 44 assignments used, quality = 0.92: QD2 LEU 86 + HA LEU 86 OK 47 69 - 68 - 4.0=46, 2.1/825=7...(14) QD2 LEU 86 + HA LEU 386 OK 45 69 - 65 - 827=13, 3051/3.0=6...(26) QQG VAL 104 + HA ARG 103 OK 43 90 - 47 - 4.9=26, 726/3.6=7...(11) QQG VAL 104 + HA ARG 403 OK 25 90 - 28 - 3582/3.6=4, 3578=4...(11) QG2 ILE 100 + HA ARG 403 OK 20 96 - 21 - 1676/3.6=3, 3543/3.0=2...(8) QD2 LEU 86 + HA ARG 403 OK 20 100 - 20 - 827=4, 2.1/825=2...(7) QG2 ILE 100 - HA ARG 103 OK 19 96 - 20 - 1676/3.6=3, 3543/3.0=2...(8) QD2 LEU 86 - HA ARG 103 OK 19 100 - 19 - 827=3, 2.1/825=2...(7) QD1 ILE 100 - HA ARG 403 OK 16 99 - 17 - 3488/3.0=2, 3543/3.0=2...(5) QD1 ILE 100 - HA ARG 103 OK 16 99 - 16 - 3488/3.0=2, 2728/4.4=1...(5) QD1 LEU 122 - HA ARG 403 OK 14 85 - 17 - 4007/4.3=3, 3994/3.0=2...(6) QD1 LEU 122 - HA ARG 103 OK 14 85 - 16 - 4007/4.4=3, 3994/3.0=2...(6) QD2 LEU 122 - HA ARG 403 OK 13 83 - 15 - 2.1/4004=2, 827=2...(6) QD2 LEU 122 - HA ARG 103 OK 12 83 - 15 - 2.1/4004=2, 827=2...(6) QD2 LEU 118 - HA ARG 403 poor 10 65 - 15 - 3.1/3558=3, 887=2...(6) QD2 LEU 118 - HA ARG 103 poor 10 65 - 15 - 3.1/3558=3, 887=2...(6) QG2 VAL 77 - HA LEU 86 poor 8 69 - 12 - 1736=2, 4.3/300=1, ~1093=1 QG2 VAL 77 - HA LEU 386 poor 8 69 - 12 - 1736=2, 4.3/300=1, ~1093=1 QG1 VAL 77 - HA LEU 86 poor 7 58 - 11 - 2.1/1736=2, 8203/3.0=1...(4) QG1 VAL 77 - HA LEU 386 poor 7 58 - 11 - 2.1/1736=2, 8203/3.0=1...(4) QG1 VAL 88 - HA LEU 386 poor 6 52 - 12 - 8203/3.0=2, 1105/3.6=2...(5) QG1 VAL 88 - HA LEU 86 poor 6 52 - 12 - 8203/3.0=2, 1105/3.6=2...(4) QG2 VAL 77 - HA ARG 403 lone 5 100 - 5 - QG2 VAL 77 - HA ARG 103 lone 5 100 - 5 - QG1 VAL 77 - HA ARG 403 lone 5 92 - 5 - QG1 VAL 77 - HA ARG 103 lone 4 92 - 5 - QG2 ILE 100 - HA LEU 86 lone 3 62 - 5 - QG2 ILE 100 - HA LEU 386 lone 3 62 - 5 - QD1 ILE 100 - HA LEU 86 lone 3 66 - 5 - QD1 ILE 100 - HA LEU 386 lone 3 66 - 4 - QQG VAL 104 - HA LEU 386 lone 3 57 - 4 - QG1 VAL 88 - HA ARG 403 lone 2 85 - 3 - QQG VAL 104 - HA LEU 86 lone 2 57 - 4 - QG1 VAL 88 - HA ARG 103 lone 2 85 - 3 - QD1 LEU 122 - HA LEU 86 lone 2 52 - 3 - QD1 LEU 122 - HA LEU 386 lone 2 52 - 3 - ?HB3 LEU 73 - HA ARG 403 lone 2 100 - 1 - ?HB3 LEU 73 - HA ARG 103 lone 1 100 - 1 - QD2 LEU 118 - HA LEU 386 lone 1 38 - 4 - QD2 LEU 118 - HA LEU 86 lone 1 38 - 4 - QD2 LEU 122 - HA LEU 86 lone 1 50 - 3 - QD2 LEU 122 - HA LEU 386 lone 1 50 - 3 - ?HB3 LEU 73 - HA LEU 386 lone 1 68 - 2 - ?HB3 LEU 73 - HA LEU 86 lone 1 68 - 2 - Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A): 4 out of 24 assignments used, quality = 0.97: H ARG 103 + QD ARG 103 OK 79 97 - 81 - 5.3=52, 3568/3.4=13...(14) H ARG 103 + QD ARG 403 OK 52 97 - 54 - 3.0/3552=7, 3568/3.1=6...(20) H ILE 100 + QD ARG 403 OK 43 100 - 43 - 3.0/3551=7, 3562/2.5=5...(15) H ILE 100 + QD ARG 103 OK 41 100 - 41 - 3.0/3551=7, 3562/2.5=4...(15) QE PHE 47 - QD ARG 403 lone 8 100 - 8 - 313/3.1=2, 3568/3.1=1 QE PHE 47 - QD ARG 103 lone 8 100 - 8 - 313/3.4=1 HZ2 TRP 72 - QD ARG 403 lone 8 100 - 8 - H ARG 103 - QD ARG 346 lone 7 93 - 8 - 3.0/3552=1, 3.8/449=1 HZ2 TRP 72 - QD ARG 103 lone 7 100 - 7 - H ARG 103 - QD ARG 46 lone 7 93 - 7 - 3.0/3552=1 H TRP 72 - QD ARG 403 lone 7 81 - 8 - 4.6/274=2, 4.7/3561=1 H TRP 72 - QD ARG 103 lone 6 81 - 8 - 4.6/274=2, 4.7/3561=1 QE PHE 47 - QD ARG 46 lone 4 97 - 5 - 313/2.3=1 QE PHE 47 - QD ARG 346 lone 4 97 - 4 - 313/2.2=1 H ILE 100 - QD ARG 346 lone 4 96 - 4 - H ILE 100 - QD ARG 46 lone 4 96 - 4 - H GLU 67 - QD ARG 403 lone 3 81 - 4 - H GLU 67 - QD ARG 103 lone 3 81 - 4 - HZ2 TRP 72 - QD ARG 346 lone 2 97 - 2 - HZ2 TRP 72 - QD ARG 46 lone 2 97 - 2 - H TRP 72 - QD ARG 346 lone 1 75 - 2 - H TRP 72 - QD ARG 46 lone 1 75 - 2 - H GLU 67 - QD ARG 346 lone 1 75 - 1 - H GLU 67 - QD ARG 46 lone 1 75 - 1 - Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.44 A): 6 out of 24 assignments used, quality = 0.84: H VAL 104 + QD ARG 103 OK 50 97 - 52 - 3569/3.4=14, 3.6/3552=12...(11) H VAL 104 + QD ARG 403 OK 44 97 - 46 - 3569/3.1=7, 3.6/3552=7...(13) H LEU 73 + QD ARG 403 OK 15 92 - 16 - 3569/3.1=2, 749=2...(5) H LEU 73 + QD ARG 103 OK 14 92 - 15 - 3569/3.4=2, 749=1...(5) H ARG 70 + QD ARG 403 OK 13 92 - 14 - 3569/3.1=2, 196/4.3=2...(6) H ARG 70 + QD ARG 103 OK 12 92 - 13 - 3569/3.4=2, 196/4.4=2...(6) H GLY 121 - QD ARG 403 lone 9 97 - 10 - 619/4.3=2, 3569/3.1=2 H GLY 121 - QD ARG 103 lone 8 97 - 9 - 619/4.4=2, 1318/3.4=1 H VAL 104 - QD ARG 346 lone 5 92 - 6 - 3.6/3552=1, 4.3/449=1 H VAL 104 - QD ARG 46 lone 5 92 - 5 - 3.6/3552=1 H GLY 121 - QD ARG 346 lone 4 92 - 4 - 1318/2.2=1 H GLY 121 - QD ARG 46 lone 4 92 - 4 - H GLU 41 - QD ARG 403 lone 4 93 - 4 - H ARG 124 - QD ARG 403 lone 3 71 - 5 - H GLU 41 - QD ARG 103 lone 3 93 - 4 - H ARG 124 - QD ARG 103 lone 3 71 - 5 - H LEU 73 - QD ARG 46 lone 3 87 - 3 - H LEU 73 - QD ARG 346 lone 3 87 - 3 - H ARG 70 - QD ARG 346 lone 1 87 - 2 - H ARG 70 - QD ARG 46 lone 1 87 - 2 - H GLU 41 - QD ARG 46 lone 1 88 - 1 - H GLU 41 - QD ARG 346 lone 1 88 - 1 - H ARG 124 - QD ARG 346 lone 1 66 - 1 - H ARG 124 - QD ARG 46 lone 1 66 - 1 - Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 6 out of 24 assignments used, quality = 0.89: H ARG 103 + HG3 ARG 103 OK 63 85 - 74 - 5.0=46, 3.0/3544=13...(12) H ARG 103 + HG3 ARG 403 OK 31 85 - 37 - 3.0/3544=6, 3560/2.5=5...(15) H ILE 100 + HG3 ARG 403 OK 28 93 - 31 - 3.0/3549=6, 3560/2.5=4...(13) H ILE 100 + HG3 ARG 103 OK 27 93 - 29 - 3.0/3549=6, 3560/2.5=4...(12) H ILE 100 + HG3 ARG 123 OK 11 89 - 12 - 3.0/3549=2, 229/2.5=1...(6) H ILE 100 + HG3 ARG 423 OK 10 89 - 12 - 3.0/3549=2, 229/2.5=1...(5) QE PHE 47 - HG3 ARG 403 lone 6 99 - 6 - 313/2.9=2 QE PHE 47 - HG3 ARG 103 lone 5 99 - 5 - 313/3.0=1 HZ2 TRP 72 - HG3 ARG 403 lone 4 97 - 4 - HZ2 TRP 72 - HG3 ARG 103 lone 4 97 - 4 - H ARG 103 - HG3 ARG 423 lone 3 81 - 4 - H ARG 103 - HG3 ARG 123 lone 3 81 - 3 - H GLU 67 - HG3 ARG 403 lone 3 96 - 3 - H GLU 67 - HG3 ARG 103 lone 2 96 - 2 - HH2 TRP 72 - HG3 ARG 403 lone 2 78 - 3 - HH2 TRP 72 - HG3 ARG 103 lone 2 78 - 3 - QE PHE 47 - HG3 ARG 423 lone 2 96 - 2 - QE PHE 47 - HG3 ARG 123 lone 2 96 - 2 - HZ2 TRP 72 - HG3 ARG 423 lone 1 93 - 1 - HZ2 TRP 72 - HG3 ARG 123 lone 1 93 - 1 - HH2 TRP 72 - HG3 ARG 423 lone 1 74 - 1 - HH2 TRP 72 - HG3 ARG 123 lone 1 74 - 1 - H GLU 67 - HG3 ARG 423 lone 1 92 - 1 - H GLU 67 - HG3 ARG 123 lone 1 92 - 1 - Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 2 out of 16 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 77 93 - 82 - 4.9=57, 3.0/1232=15...(12) H ARG 123 + HG3 ARG 423 OK 66 93 - 72 - 4048/2.5=13, 4044/1.8=13...(18) H LEU 118 - HG3 ARG 403 lone 7 87 - 8 - 3.0/3544=1, 4044/1.8=1, ~3541=1 H ARG 123 - HG3 ARG 403 lone 6 97 - 7 - 3565/1.8=1, 3.0/1232=1 H ARG 123 - HG3 ARG 103 lone 6 97 - 6 - 3565/1.8=1, 3.0/1232=1 H LEU 118 - HG3 ARG 103 lone 6 87 - 7 - 3.0/3544=1, 4044/1.8=1 H ALA 61 - HG3 ARG 423 lone 5 64 - 7 - 4048/2.5=1 H ALA 61 - HG3 ARG 123 lone 4 64 - 6 - 4048/2.5=1 H LEU 118 - HG3 ARG 423 lone 4 83 - 5 - 4041/2.5=1 H LEU 118 - HG3 ARG 123 lone 3 83 - 4 - 4041/2.5=1 H GLU 114 - HG3 ARG 423 lone 3 89 - 3 - H GLU 114 - HG3 ARG 123 lone 2 89 - 3 - H GLU 114 - HG3 ARG 403 lone 1 93 - 1 - H GLU 114 - HG3 ARG 103 lone 1 93 - 1 - H ALA 61 - HG3 ARG 403 lone 1 68 - 1 - H ALA 61 - HG3 ARG 103 lone 1 68 - 1 - Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 6 out of 36 assignments used, quality = 0.95: H ARG 103 + HG2 ARG 103 OK 67 85 - 79 - 5.0=51, 3.8/448=16...(11) H ARG 103 + HG2 ARG 403 OK 37 85 - 44 - 3562/1.8=6, 3560/2.5=5...(16) H ILE 100 + HG2 ARG 403 OK 32 93 - 35 - 3562/1.8=5, 3.0/3548=5...(13) HZ2 TRP 72 + HG LEU 386 OK 32 60 - 53 - 194/2.1=15, 191/3.0=9...(14) HZ2 TRP 72 + HG LEU 86 OK 32 60 - 53 - 194/2.1=15, 191/3.0=9...(14) H ILE 100 + HG2 ARG 103 OK 31 93 - 33 - 3562/1.8=5, 3.0/3548=5...(12) HH2 TRP 72 - HG LEU 386 OK 17 44 - 38 - ~194=9, ~191=5, ~193=4...(11) HH2 TRP 72 - HG LEU 86 OK 17 44 - 38 - ~194=9, ~191=5, ~193=4...(11) H ILE 100 - HG2 ARG 123 OK 13 87 - 15 - 3.0/3548=2, 3562/1.8=2...(7) H ILE 100 - HG2 ARG 423 OK 13 87 - 15 - 3.0/3548=2, 3562/1.8=2...(6) QE PHE 47 - HG LEU 386 OK 11 63 - 18 - 315/3.0=3, 3078/2.1=2...(10) QE PHE 47 - HG LEU 86 OK 11 63 - 18 - 315/3.0=3, 3078/2.1=2...(10) H ARG 103 - HG LEU 386 OK 10 49 - 21 - 3078/2.1=2, 3.8/448=2...(12) H ARG 103 - HG LEU 86 OK 10 49 - 21 - 3078/2.1=2, ~825=2...(12) QE PHE 47 - HG2 ARG 403 lone 7 99 - 7 - 313/2.9=2, 3562/1.8=1 QE PHE 47 - HG2 ARG 103 lone 6 99 - 6 - 313/3.0=1 HZ2 TRP 72 - HG2 ARG 403 lone 5 97 - 5 - HZ2 TRP 72 - HG2 ARG 103 lone 5 97 - 5 - H ILE 100 - HG LEU 86 lone 4 56 - 7 - H ARG 103 - HG2 ARG 423 lone 4 78 - 5 - H ILE 100 - HG LEU 386 lone 4 56 - 7 - H ARG 103 - HG2 ARG 123 lone 4 78 - 5 - H GLU 67 - HG LEU 386 lone 3 58 - 6 - 954/3.0=1 H GLU 67 - HG LEU 86 lone 3 58 - 6 - 954/3.0=1 H GLU 67 - HG2 ARG 403 lone 3 96 - 3 - H GLU 67 - HG2 ARG 103 lone 3 96 - 3 - HH2 TRP 72 - HG2 ARG 403 lone 3 78 - 4 - HH2 TRP 72 - HG2 ARG 103 lone 3 78 - 3 - QE PHE 47 - HG2 ARG 423 lone 2 94 - 2 - QE PHE 47 - HG2 ARG 123 lone 2 94 - 2 - HZ2 TRP 72 - HG2 ARG 423 lone 2 91 - 2 - HZ2 TRP 72 - HG2 ARG 123 lone 2 91 - 2 - HH2 TRP 72 - HG2 ARG 423 lone 1 72 - 2 - HH2 TRP 72 - HG2 ARG 123 lone 1 72 - 2 - H GLU 67 - HG2 ARG 423 lone 1 90 - 1 - H GLU 67 - HG2 ARG 123 lone 1 90 - 1 - Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 2 out of 24 assignments used, quality = 0.90: H ARG 123 + HG2 ARG 123 OK 72 91 - 79 - 4.9=52, 4043/1.8=15...(11) H ARG 123 + HG2 ARG 423 OK 65 91 - 72 - 4043/1.8=13, 4048/2.5=13...(20) H ARG 123 - HG2 ARG 403 lone 7 97 - 7 - 3563/1.8=1 H ARG 123 - HG2 ARG 103 lone 7 97 - 7 - 3563/1.8=1 H LEU 118 - HG2 ARG 403 lone 6 87 - 7 - 4043/1.8=1 H LEU 118 - HG2 ARG 103 lone 5 87 - 6 - 4043/1.8=1 H ALA 61 - HG2 ARG 423 lone 4 62 - 7 - 4048/2.5=1 H LEU 118 - HG2 ARG 423 lone 4 80 - 5 - 4041/2.5=1 H ALA 61 - HG2 ARG 123 lone 4 62 - 6 - 4048/2.5=1 H ARG 123 - HG LEU 386 lone 3 60 - 5 - H ARG 123 - HG LEU 86 lone 3 60 - 5 - H LEU 118 - HG2 ARG 123 lone 3 80 - 4 - H GLU 114 - HG2 ARG 423 lone 3 87 - 3 - H GLU 114 - HG2 ARG 123 lone 2 87 - 2 - H LEU 118 - HG LEU 386 lone 1 50 - 3 - H LEU 118 - HG LEU 86 lone 1 50 - 3 - H GLU 114 - HG LEU 86 lone 1 56 - 2 - H GLU 114 - HG LEU 386 lone 1 56 - 2 - H GLU 114 - HG2 ARG 403 lone 1 93 - 1 - H GLU 114 - HG2 ARG 103 lone 1 93 - 1 - H ALA 61 - HG2 ARG 403 lone 1 68 - 1 - H ALA 61 - HG2 ARG 103 lone 1 68 - 1 - 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): 1 out of 36 assignments used, quality = 0.97: H ARG 103 + HB3 ARG 103 OK 97 100 - 97 - 3.8=93, 3568/1.8=16...(13) H ARG 103 - HB3 ARG 403 OK 40 100 - 41 - 3568/1.8=7, 3.0/3541=5...(15) H ILE 100 - HB3 ARG 403 OK 29 100 - 29 - 3568/1.8=5, 3560/3.1=3...(14) H ILE 100 - HB3 ARG 103 OK 26 100 - 26 - 3568/1.8=4, 3560/3.4=3...(12) QE PHE 47 - HB3 ARG 403 lone 9 97 - 9 - 313=2, 3568/1.8=1, 98/4.7=1 QE PHE 47 - HB3 ARG 103 lone 7 97 - 7 - 313=2, 98/4.3=1 HZ2 TRP 72 - HB3 ARG 403 lone 5 99 - 5 - H TRP 72 - HB3 ARG 403 lone 4 96 - 4 - HZ2 TRP 72 - HB3 ARG 103 lone 4 99 - 4 - QE PHE 47 - QB ARG 46 lone 4 56 - 7 - 6.5/677=3, 313=2 H TRP 72 - HB3 ARG 103 lone 4 96 - 4 - QE PHE 47 - QB ARG 346 lone 3 56 - 5 - 313=1, 6.5/677=1 H ARG 103 - QB ARG 346 lone 2 62 - 3 - H ARG 103 - QB ARG 46 lone 2 62 - 3 - H GLU 67 - HB3 ARG 403 lone 2 57 - 3 - H GLU 67 - HB3 ARG 103 lone 1 57 - 2 - H ILE 100 - QB ARG 346 lone 1 61 - 2 - H ILE 100 - QB ARG 46 lone 1 61 - 2 - HZ2 TRP 72 - QB ARG 346 lone 1 59 - 1 - HZ2 TRP 72 - QB ARG 46 lone 1 59 - 1 - H TRP 72 - QB ARG 346 lone 1 55 - 1 - H TRP 72 - QB ARG 46 lone 1 55 - 1 - HZ2 TRP 72 - HB2 ARG 124 lone 0 44 - 1 - HZ2 TRP 72 - HB2 ARG 424 lone 0 44 - 1 - QE PHE 47 - HB2 ARG 424 lone 0 41 - 1 - QE PHE 47 - HB2 ARG 124 lone 0 41 - 1 - H ILE 100 - HB2 ARG 424 lone 0 45 - 1 - H ILE 100 - HB2 ARG 124 lone 0 45 - 1 - H ARG 103 - HB2 ARG 424 lone 0 46 - 1 - H ARG 103 - HB2 ARG 124 lone 0 46 - 1 - H TRP 72 - HB2 ARG 424 lone 0 40 - 1 - H TRP 72 - HB2 ARG 124 lone 0 40 - 1 - H GLU 67 - QB ARG 46 lone 0 29 - 1 - H GLU 67 - QB ARG 346 lone 0 29 - 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): 6 out of 36 assignments used, quality = 0.95: H VAL 104 + HB3 ARG 103 OK 83 97 - 86 - 4.3=76, 3569/1.8=16...(11) H VAL 104 + HB3 ARG 403 OK 40 97 - 42 - 3569/1.8=8, 3.6/3541=5...(12) H ARG 124 + HB2 ARG 124 OK 25 26 - 96 - 4.0=93, 1339/2.5=11...(8) H ARG 124 + HB2 ARG 424 OK 16 26 - 60 - 3.0/572=11, 4056/3.0=9...(13) H GLY 121 + HB3 ARG 403 OK 11 97 - 11 - 619/3.0=3, 3569/1.8=2...(5) H LEU 73 + HB3 ARG 403 OK 11 92 - 11 - 3569/1.8=2, 3561/3.1=2...(5) H ARG 70 - HB3 ARG 403 poor 10 92 - 11 - 3569/1.8=2, 196/3.0=2 H LEU 73 - HB3 ARG 103 poor 9 92 - 10 - 3569/1.8=2, 315/3.8=2...(5) H GLY 121 - HB3 ARG 103 lone 9 97 - 9 - 619/3.0=2, 1318=1, 3569/1.8=1 H ARG 70 - HB3 ARG 103 lone 8 92 - 9 - 3569/1.8=2, 196/3.0=2 H GLY 121 - QB ARG 346 lone 3 56 - 6 - 617/4.0=1 H GLY 121 - QB ARG 46 lone 3 56 - 5 - 617/4.0=1 H ARG 124 - HB3 ARG 403 lone 3 71 - 4 - 1337=1 H ARG 124 - HB3 ARG 103 lone 3 71 - 4 - H GLU 41 - HB3 ARG 403 lone 3 93 - 3 - H GLU 41 - HB3 ARG 103 lone 2 93 - 2 - H VAL 104 - QB ARG 346 lone 1 56 - 3 - H VAL 104 - QB ARG 46 lone 1 56 - 2 - H LEU 73 - HB2 ARG 424 lone 1 38 - 4 - H LEU 73 - HB2 ARG 124 lone 1 38 - 4 - H LEU 73 - QB ARG 46 lone 1 52 - 2 - H LEU 73 - QB ARG 346 lone 1 52 - 2 - H ARG 70 - QB ARG 346 lone 1 52 - 1 - H ARG 70 - QB ARG 46 lone 1 52 - 1 - H ARG 124 - QB ARG 346 lone 1 37 - 1 - H ARG 124 - QB ARG 46 lone 1 37 - 1 - H VAL 104 - HB2 ARG 424 lone 0 41 - 1 - H VAL 104 - HB2 ARG 124 lone 0 41 - 1 - H GLU 41 - QB ARG 346 lone 0 53 - 1 - H GLU 41 - QB ARG 46 lone 0 53 - 1 - H GLU 41 - HB2 ARG 424 lone 0 39 - 1 - H GLU 41 - HB2 ARG 124 lone 0 39 - 1 - H ARG 70 - HB2 ARG 124 lone 0 38 - 1 - H ARG 70 - HB2 ARG 424 lone 0 38 - 1 - H GLY 121 - HB2 ARG 424 lone 0 41 - 0 - H GLY 121 - HB2 ARG 124 lone 0 41 - 0 - Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 2 out of 12 assignments used, quality = 0.96: H ARG 103 + HB2 ARG 103 OK 93 100 - 93 - 3.8=85, 3566/1.8=14...(12) H ARG 103 + HB2 ARG 403 OK 41 100 - 41 - 3.0/446=6, 3566/1.8=6...(17) H ILE 100 - HB2 ARG 403 OK 30 100 - 30 - 3566/1.8=4, 3560/3.1=3...(15) H ILE 100 - HB2 ARG 103 OK 26 100 - 27 - 3566/1.8=4, 3560/3.4=3...(14) QE PHE 47 - HB2 ARG 403 lone 7 97 - 7 - 313/1.8=2, 98/4.7=1 QE PHE 47 - HB2 ARG 103 lone 6 97 - 6 - 313/1.8=2, 98/4.3=1 H TRP 72 - HB2 ARG 403 lone 5 96 - 6 - 4.6/276=1 H TRP 72 - HB2 ARG 103 lone 5 96 - 5 - 4.6/276=1 HZ2 TRP 72 - HB2 ARG 403 lone 5 99 - 5 - HZ2 TRP 72 - HB2 ARG 103 lone 4 99 - 4 - H GLU 67 - HB2 ARG 403 lone 2 57 - 3 - H GLU 67 - HB2 ARG 103 lone 1 57 - 2 - Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 6 out of 12 assignments used, quality = 0.95: H VAL 104 + HB2 ARG 103 OK 85 97 - 88 - 4.3=77, 3567/1.8=13...(12) H VAL 104 + HB2 ARG 403 OK 41 97 - 43 - 3.6/446=6, 3567/1.8=6...(13) H ARG 70 + HB2 ARG 403 OK 13 92 - 14 - 196/3.0=2, 3561/3.1=2...(5) H LEU 73 + HB2 ARG 403 OK 12 92 - 13 - 3.0/449=2, 3561/3.1=2...(5) H ARG 70 + HB2 ARG 103 OK 12 92 - 13 - 196/3.0=2, 4.5/276=1...(5) H LEU 73 + HB2 ARG 103 OK 11 92 - 12 - 3.0/449=2, 315/3.8=2...(5) H GLY 121 - HB2 ARG 403 lone 9 97 - 9 - 619/3.0=3, 3567/1.8=2...(4) H GLY 121 - HB2 ARG 103 lone 7 97 - 7 - 619/3.0=2, 1318/1.8=1 H ARG 124 - HB2 ARG 403 lone 3 71 - 4 - H GLU 41 - HB2 ARG 403 lone 3 93 - 3 - H ARG 124 - HB2 ARG 103 lone 2 71 - 3 - H GLU 41 - HB2 ARG 103 lone 2 93 - 2 - Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 8 out of 14 assignments used, quality = 0.95: HA ARG 103 + HA VAL 404 OK 47 93 - 51 - 3.6/3574=10, 3578/2.4=8...(17) HA ARG 103 + HA VAL 104 OK 47 93 - 50 - 3578/2.3=13, ~3569=9...(14) HA LEU 118 + HA VAL 104 OK 29 73 - 39 - 3.0/3586=9, 3.8/3941=6...(10) HA LEU 118 + HA VAL 404 OK 29 73 - 39 - 3.0/3586=9, 3.8/3941=6...(10) HA PRO 98 + HA VAL 104 OK 29 99 - 29 - 3578/2.3=5, ~3596=3...(11) HA PRO 98 + HA VAL 404 OK 28 99 - 29 - 3578/2.4=5, ~3596=3...(11) HA GLU 99 + HA VAL 404 OK 16 89 - 18 - 3.6/3572=5, 3.4/3587=4...(5) HA GLU 99 + HA VAL 104 OK 16 89 - 18 - 3.6/3572=5, 3.4/3587=4...(5) HA LEU 86 - HA VAL 404 lone 6 78 - 7 - 739/3.0=1, 3578/2.4=1 HA LEU 86 - HA VAL 104 lone 6 78 - 7 - 739/3.0=1 HA GLU 76 - HA VAL 404 lone 2 71 - 3 - HA GLU 76 - HA VAL 104 lone 2 71 - 3 - HA PHE 50 - HA VAL 404 lone 2 65 - 3 - HA PHE 50 - HA VAL 104 lone 2 65 - 3 - Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 6 out of 12 assignments used, quality = 0.94: HE22 GLN 107 + HA VAL 104 OK 61 100 - 62 - 2.3/3588=15, 1.7/3573=14...(11) HE22 GLN 107 + HA VAL 404 OK 61 100 - 61 - 2.3/3588=15, 1.7/3573=14...(12) QD PHE 92 + HA VAL 404 OK 22 87 - 25 - ~3580=13, 3579/2.4=3...(5) QD PHE 92 + HA VAL 104 OK 22 87 - 25 - ~3580=13, 3579/2.3=3...(5) HZ PHE 92 + HA VAL 404 OK 21 99 - 21 - ~3580=13, 182/3590=2...(4) HZ PHE 92 + HA VAL 104 OK 21 99 - 21 - ~3580=13, 182/3590=2...(4) HE22 GLN 59 - HA VAL 404 lone 9 93 - 9 - 3.5/3588=2, 1.7/843=2, 866=2 HE22 GLN 59 - HA VAL 104 lone 9 93 - 9 - 3.5/3588=2, 1.7/843=2, 866=1 HE22 GLN 64 - HA VAL 404 lone 3 60 - 4 - ~3585=2 HE22 GLN 64 - HA VAL 104 lone 2 60 - 4 - ~3585=2 H PHE 50 - HA VAL 104 lone 2 100 - 2 - H PHE 50 - HA VAL 404 lone 2 100 - 2 - Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.15 A): 4 out of 12 assignments used, quality = 0.92: H ARG 103 + HA VAL 404 OK 51 97 - 53 - 3583/2.4=9, 4.6/3574=9...(13) H ARG 103 + HA VAL 104 OK 50 97 - 51 - 486/3.0=14, 3583/2.3=9...(10) H ILE 100 + HA VAL 404 OK 44 100 - 45 - 3583/2.4=6, ~737=6...(17) H ILE 100 + HA VAL 104 OK 44 100 - 44 - ~737=6, 486/3.0=6...(17) QE PHE 47 - HA VAL 404 OK 22 100 - 22 - 495/3.6=4, 3583/2.4=3...(6) QE PHE 47 - HA VAL 104 OK 21 100 - 21 - 495/3.6=4, 98/3.0=3...(6) HZ2 TRP 72 - HA VAL 404 lone 8 100 - 8 - 3583/2.4=1, 486/3.0=1, 495/3.6=1 HZ2 TRP 72 - HA VAL 104 lone 8 100 - 8 - 3583/2.3=1, 486/3.0=1 H GLU 67 - HA VAL 404 lone 8 81 - 9 - 495/3.6=2 H GLU 67 - HA VAL 104 lone 8 81 - 9 - 495/3.6=2 H TRP 72 - HA VAL 404 lone 5 81 - 6 - 4.7/3574=1 H TRP 72 - HA VAL 104 lone 5 81 - 6 - 4.7/3574=1 Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 4 out of 6 assignments used, quality = 0.89: HE21 GLN 107 + HA VAL 104 OK 50 100 - 50 - 489=14, 2.3/3588=12...(9) HE21 GLN 107 + HA VAL 404 OK 50 100 - 50 - 489=14, 2.3/3588=12...(9) H GLN 107 + HA VAL 104 OK 33 81 - 41 - 4.3/3588=8, 509/3.6=8...(12) H GLN 107 + HA VAL 404 OK 32 81 - 40 - 4.3/3588=8, 509/3.6=6...(12) H SER 111 - HA VAL 104 lone 2 60 - 4 - H SER 111 - HA VAL 404 lone 2 60 - 4 - Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 2 out of 12 assignments used, quality = 0.98: H VAL 104 + HA VAL 104 OK 97 97 - 100 - 3.0=100 H VAL 104 + HA VAL 404 OK 55 97 - 57 - 3582/2.4=9, 494/3.6=9...(18) H ARG 70 - HA VAL 404 OK 12 92 - 13 - 494/3.6=2, 4.6/2541=2...(5) H ARG 70 - HA VAL 104 OK 12 92 - 13 - 494/3.6=2, 4.6/2541=2...(5) H GLY 121 - HA VAL 404 lone 7 97 - 7 - 3582/2.4=2, 494/3.6=1 H LEU 73 - HA VAL 404 lone 7 92 - 7 - 4.0/3590=2, 3582/2.4=1 H GLY 121 - HA VAL 104 lone 7 97 - 7 - 3582/2.3=2, 494/3.6=1 H LEU 73 - HA VAL 104 lone 7 92 - 7 - 4.0/3590=2 H GLU 41 - HA VAL 404 lone 4 93 - 4 - H GLU 41 - HA VAL 104 lone 4 93 - 4 - H ARG 124 - HA VAL 404 lone 1 71 - 2 - H ARG 124 - HA VAL 104 lone 1 71 - 2 - 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 58 100 - 58 - 637/3.0=13, 3581/2.4=11...(13) H CYS 69 - HA VAL 404 OK 16 98 - 16 - 198/3.0=3, 4.0/2541=3...(6) H CYS 69 - HA VAL 104 OK 16 98 - 16 - 198/3.0=3, 4.0/2541=2...(6) H GLU 60 - HA VAL 404 lone 9 100 - 9 - 3581/2.4=2, 5.0/3588=1 H GLU 60 - HA VAL 104 lone 9 100 - 9 - 3581/2.3=2, 5.0/3588=1 H GLY 39 - HA VAL 104 lone 4 100 - 4 - H GLY 39 - HA VAL 404 lone 4 100 - 4 - Peak 3576 from c13no.peaks (7.98, 1.97, 32.55 ppm; 3.58 A): 4 out of 24 assignments used, quality = 0.90: H VAL 104 + HB VAL 104 OK 78 97 - 80 - 4.0=74, 726/1.9=15...(4) H VAL 104 + HB VAL 404 OK 40 97 - 42 - 3582/1.9=9, 3574/3.0=6...(9) H VAL 104 + HB3 PRO 98 OK 13 68 - 19 - 728=2, 739/2.3=2...(10) H VAL 104 + HB3 PRO 398 OK 13 68 - 19 - 2.8/456=2, 739/2.3=2...(10) H ARG 70 - HB VAL 404 lone 6 92 - 7 - 3582/1.9=2, 3574/3.0=1 H ARG 70 - HB VAL 104 lone 6 92 - 6 - 3582/1.9=1, 3574/3.0=1 H LEU 73 - HB VAL 404 lone 5 92 - 5 - 4.0/3589=2, 3582/1.9=1 H GLY 121 - HB VAL 404 lone 5 97 - 5 - 3582/1.9=2 H LEU 73 - HB VAL 104 lone 5 92 - 5 - 4.0/3589=2 H GLY 121 - HB VAL 104 lone 4 97 - 5 - 3582/1.9=2 H GLU 41 - HB VAL 404 lone 3 93 - 3 - H GLU 41 - HB VAL 104 lone 2 93 - 3 - H ARG 124 - HB3 PRO 398 lone 2 45 - 5 - 1330/5.0=4 H ARG 124 - HB3 PRO 98 lone 2 45 - 5 - 1330/5.0=3 H GLU 41 - HB3 PRO 398 lone 1 64 - 2 - H GLU 41 - HB3 PRO 98 lone 1 64 - 2 - H ARG 124 - HB VAL 404 lone 1 71 - 1 - H ARG 124 - HB VAL 104 lone 1 71 - 1 - H ARG 70 - HB3 PRO 398 lone 1 63 - 1 - H ARG 70 - HB3 PRO 98 lone 1 63 - 1 - H LEU 73 - HB3 PRO 398 lone 1 63 - 1 - H LEU 73 - HB3 PRO 98 lone 1 63 - 1 - H GLY 121 - HB3 PRO 398 lone 1 68 - 1 - H GLY 121 - HB3 PRO 98 lone 1 68 - 1 - Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 3.94 A): 6 out of 16 assignments used, quality = 0.95: H GLN 105 + HB VAL 104 OK 83 100 - 83 - 4.4=70, 1219/1.9=19...(7) H GLN 105 + HB VAL 404 OK 43 100 - 44 - 3581/1.9=11, 637/4.0=8...(10) H GLY 39 + HB3 PRO 398 OK 15 74 - 21 - 114/5.0=7, 640/3.0=7...(7) H GLY 39 + HB3 PRO 98 OK 15 74 - 20 - 114/5.0=7, 640/3.0=7...(6) H GLN 105 + HB3 PRO 398 OK 14 74 - 19 - 513/2.3=3, 1215/1.8=3...(8) H GLN 105 + HB3 PRO 98 OK 14 74 - 19 - 513/2.3=3, 1215/1.8=3...(8) H CYS 69 - HB VAL 404 lone 8 98 - 8 - 198/4.0=2, 3575/3.0=2 H CYS 69 - HB VAL 104 lone 8 98 - 8 - 198/4.0=2, 3581/1.9=2 H GLU 60 - HB VAL 404 lone 6 100 - 6 - 3581/1.9=2, 3575/3.0=1 H GLU 60 - HB VAL 104 lone 6 100 - 5 - 3581/1.9=2, 3575/3.0=1 H GLU 60 - HB3 PRO 398 lone 3 74 - 5 - H GLU 60 - HB3 PRO 98 lone 3 74 - 4 - H GLY 39 - HB VAL 404 lone 3 100 - 3 - H GLY 39 - HB VAL 104 lone 3 100 - 3 - H CYS 69 - HB3 PRO 398 lone 1 70 - 1 - H CYS 69 - HB3 PRO 98 lone 1 70 - 1 - Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 3.90 A): 8 out of 14 assignments used, quality = 0.94: HA ARG 103 + QQG VAL 104 OK 68 93 - 73 - 4.9=51, 3.6/726=11...(16) HA ARG 103 + QQG VAL 404 OK 39 93 - 43 - 3.6/3582=7, 3.0/3583=5...(18) HA PRO 98 + QQG VAL 404 OK 27 99 - 27 - 2.3/3596=3, 3570/2.4=3...(12) HA PRO 98 + QQG VAL 104 OK 26 99 - 27 - 2.3/3596=4, 3570/2.3=3...(12) HA LEU 118 + QQG VAL 404 OK 18 73 - 24 - 3.0/3593=7, ~3586=4...(9) HA LEU 118 + QQG VAL 104 OK 17 73 - 24 - 3.0/3593=7, ~3586=4...(8) HA GLU 99 + QQG VAL 404 OK 11 89 - 12 - 3.6/3583=3, ~3587=1...(4) HA GLU 99 + QQG VAL 104 OK 11 89 - 12 - 3.6/3583=3, ~3587=1...(4) HA LEU 86 - QQG VAL 404 lone 6 78 - 8 - 446/5.0=1, 3541/5.0=1 HA LEU 86 - QQG VAL 104 lone 5 78 - 6 - HA GLU 76 - QQG VAL 404 lone 2 71 - 3 - HA GLU 76 - QQG VAL 104 lone 2 71 - 3 - HA PHE 50 - QQG VAL 404 lone 1 65 - 2 - HA PHE 50 - QQG VAL 104 lone 1 65 - 2 - Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 6 out of 8 assignments used, quality = 0.89: H LEU 96 + QQG VAL 104 OK 32 99 - 33 - 4.6/3592=13, 4.6/3591=13...(6) H LEU 96 + QQG VAL 404 OK 32 99 - 32 - 4.6/3592=13, 4.6/3591=13...(6) HE22 GLN 107 + QQG VAL 104 OK 32 65 - 49 - 1.7/3584=10, ~3588=8...(10) HE22 GLN 107 + QQG VAL 404 OK 31 65 - 48 - 1.7/3584=10, ~3588=8...(10) QD PHE 92 + QQG VAL 404 OK 30 98 - 31 - 2.2/3580=15, 3.7/3231=4...(6) QD PHE 92 + QQG VAL 104 OK 30 98 - 30 - 2.2/3580=15, 3.7/3231=4...(6) HE22 GLN 59 - QQG VAL 404 lone 7 95 - 7 - 866/2.4=1 HE22 GLN 59 - QQG VAL 104 lone 7 95 - 7 - 866/2.3=1 Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 4.97 A): 0 out of 6 assignments used, low quality = 0.44: QE PHE 92 - QQG VAL 404 OK 25 100 - 25 - 2.2/3579=6, 167/3592=4...(9) QE PHE 92 - QQG VAL 104 OK 25 100 - 25 - 2.2/3579=6, 167/3592=4...(9) QD PHE 50 - QQG VAL 404 lone 2 60 - 3 - QD PHE 50 - QQG VAL 104 lone 2 60 - 3 - HD2 HIS 51 - QQG VAL 104 lone 1 90 - 1 - HD2 HIS 51 - QQG VAL 404 lone 1 90 - 1 - 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 - 3.5=100 H GLN 105 + QQG VAL 404 OK 60 100 - 60 - 1219=12, 637/3.2=10...(14) H CYS 69 - QQG VAL 104 OK 10 98 - 11 - 198/2.8=3, 3575/2.3=2 H CYS 69 - QQG VAL 404 OK 10 98 - 10 - 198/3.2=2, 3575/2.4=2 H GLU 60 - QQG VAL 404 lone 9 100 - 9 - 3575/2.4=1, 3602/4.9=1 H GLU 60 - QQG VAL 104 lone 9 100 - 9 - 3602/4.7=1, 3575/2.3=1 H GLY 39 - QQG VAL 104 lone 5 100 - 5 - H GLY 39 - QQG VAL 404 lone 5 100 - 5 - 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 - 2.8=100 H VAL 104 + QQG VAL 404 OK 55 100 - 55 - 726=7, 637/3.7=6...(25) H GLY 121 - QQG VAL 404 OK 12 100 - 12 - 4.6/3585=3, 1322=1, 619/4.8=1 H GLY 121 - QQG VAL 104 OK 11 100 - 11 - 4.6/3585=3, 1322=1, 619/4.9=1 H ARG 70 - QQG VAL 404 lone 9 99 - 9 - 494/3.7=1, 3574/2.4=1 H ARG 70 - QQG VAL 104 lone 8 99 - 8 - 494/3.5=1, 3574/2.3=1 H LEU 73 - QQG VAL 404 lone 6 73 - 9 - 4.0/3591=2 H LEU 73 - QQG VAL 104 lone 6 73 - 8 - 4.0/3591=2 H GLU 41 - QQG VAL 404 lone 4 100 - 4 - H ALA 115 - QQG VAL 104 lone 4 81 - 4 - H ALA 115 - QQG VAL 404 lone 4 81 - 4 - H GLU 41 - QQG VAL 104 lone 3 100 - 3 - H GLY 128 - QQG VAL 104 lone 0 63 - 1 - H GLY 128 - QQG VAL 404 lone 0 63 - 1 - Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 4 out of 12 assignments used, quality = 0.94: H ARG 103 + QQG VAL 404 OK 61 97 - 63 - 3.6/3593=8, 4.6/3582=8...(19) H ARG 103 + QQG VAL 104 OK 57 97 - 59 - 486/2.8=13, 3.0/3578=11...(17) H ILE 100 + QQG VAL 404 OK 42 100 - 42 - 486/3.2=5, 3572/2.4=5...(18) H ILE 100 + QQG VAL 104 OK 39 100 - 39 - 486/2.8=6, ~737=5...(16) QE PHE 47 - QQG VAL 404 OK 21 100 - 21 - 495/3.7=4, 98/3.2=3...(8) QE PHE 47 - QQG VAL 104 OK 19 100 - 19 - 495/3.5=4, 98/2.8=3...(7) HZ2 TRP 72 - QQG VAL 404 lone 9 100 - 8 - HZ2 TRP 72 - QQG VAL 104 lone 7 100 - 7 - 486/2.8=1 H GLU 67 - QQG VAL 404 lone 6 81 - 8 - 495/3.7=1 H GLU 67 - QQG VAL 104 lone 6 81 - 7 - 495/3.5=1 H TRP 72 - QQG VAL 404 lone 6 81 - 7 - H TRP 72 - QQG VAL 104 lone 5 81 - 6 - Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 4 out of 6 assignments used, quality = 0.90: HE21 GLN 107 + QQG VAL 104 OK 50 96 - 52 - 3573/2.3=12, ~3588=9...(14) HE21 GLN 107 + QQG VAL 404 OK 50 96 - 52 - 3573/2.4=12, ~3588=9...(14) H GLN 107 + QQG VAL 104 OK 40 96 - 42 - 509/3.5=12, 3573/2.3=8...(13) H GLN 107 + QQG VAL 404 OK 36 96 - 38 - 509/3.7=9, 3573/2.4=7...(13) H SER 111 - QQG VAL 104 lone 5 83 - 6 - H SER 111 - QQG VAL 404 lone 5 83 - 6 - Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.20 A): 0 out of 6 assignments used, low quality = 0.27: H LEU 122 - QQG VAL 404 OK 15 89 - 17 - 592/3.2=3, 4.6/3582=2...(6) H LEU 122 - QQG VAL 104 OK 14 89 - 16 - 592/2.8=3, 4.6/3582=2...(7) H PHE 47 - QQG VAL 404 lone 6 96 - 6 - 673/2.4=2, 6.5/3583=1 H PHE 47 - QQG VAL 104 lone 5 96 - 6 - 673/2.3=1, 6.5/3583=1 HE21 GLN 64 - QQG VAL 404 lone 3 97 - 4 - HE21 GLN 64 - QQG VAL 104 lone 3 97 - 3 - Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 4 out of 10 assignments used, quality = 0.83: HB3 LEU 118 + HA VAL 104 OK 43 100 - 43 - 3593/2.3=8, 3.1/3941=7...(16) HB3 LEU 118 + HA VAL 404 OK 43 100 - 43 - 3593/2.4=8, 3.1/3941=7...(16) QB ALA 102 + HA VAL 104 OK 29 83 - 35 - 3593/2.3=9, 1218/3.6=6...(7) QB ALA 102 + HA VAL 404 OK 28 83 - 34 - 3593/2.4=9, 1218/3.6=6...(7) QB ALA 42 - HA VAL 404 lone 3 76 - 4 - QB ALA 42 - HA VAL 104 lone 3 76 - 4 - HG3 ARG 78 - HA VAL 104 lone 2 95 - 2 - HG3 ARG 78 - HA VAL 404 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 = 0.35: HB2 PRO 126 - HA VAL 104 OK 10 83 - 13 - 3152/3.0=2, 1.8/451=1 QG GLU 99 - HA VAL 404 OK 10 99 - 10 - 4.7/3572=3, 3.4/3570=2 HB2 PRO 126 - HA VAL 404 OK 10 83 - 13 - 3152/3.0=2, 1.8/451=1 QG GLU 99 - HA VAL 104 OK 10 99 - 10 - 4.7/3572=3, 3.4/3570=2 HB VAL 88 - HA VAL 404 poor 10 98 - 10 - 3152/3.0=1, 2.1/8234=1 HB VAL 88 - HA VAL 104 poor 10 98 - 10 - 3152/3.0=1, 2.1/8234=1 HB2 LEU 87 - HA VAL 404 lone 5 100 - 5 - HB2 LEU 87 - HA VAL 104 lone 5 100 - 5 - HG3 GLU 60 - HA VAL 404 lone 4 78 - 5 - 2239/3.6=2 HG3 GLU 60 - HA VAL 104 lone 3 78 - 4 - 2239/3.6=1 HG2 GLU 41 - HA VAL 404 lone 3 90 - 3 - HG2 GLU 41 - HA VAL 104 lone 3 90 - 3 - QG GLU 125 - HA VAL 104 lone 2 63 - 3 - QG GLU 125 - HA VAL 404 lone 2 63 - 3 - Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 2 out of 12 assignments used, quality = 0.66: QG GLN 107 + HA VAL 104 OK 42 100 - 42 - 2.3/3573=11, 2.3/488=10...(10) QG GLN 107 + HA VAL 404 OK 42 100 - 42 - 2.3/3573=11, 2.3/488=10...(9) HG3 GLN 59 - HA VAL 404 lone 8 96 - 8 - 2220/3.6=2, 3.5/843=1 HG3 GLN 59 - HA VAL 104 lone 8 96 - 8 - 2220/3.6=2, 3.5/843=1 HG3 GLN 71 - HA VAL 404 lone 4 96 - 4 - HG3 GLN 71 - HA VAL 104 lone 4 96 - 4 - QG GLN 82 - HA VAL 104 lone 3 99 - 3 - QG GLN 82 - HA VAL 404 lone 3 99 - 3 - HG2 GLU 113 - HA VAL 104 lone 3 63 - 5 - HG2 GLU 113 - HA VAL 404 lone 3 63 - 5 - HG2 GLU 81 - HA VAL 104 lone 1 83 - 1 - HG2 GLU 81 - HA VAL 404 lone 1 83 - 1 - Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 4 out of 8 assignments used, quality = 0.81: QD1 LEU 96 + HB VAL 404 OK 49 100 - 49 - 3591/1.9=18, ~3592=11...(10) QD1 LEU 96 + HB VAL 104 OK 48 100 - 49 - 3591/1.9=18, ~3592=11...(9) ?HB3 LEU 73 + HB VAL 404 OK 15 76 - 19 - 3591/1.9=6, 725/4.0=4...(4) ?HB3 LEU 73 + HB VAL 104 OK 14 76 - 18 - 3591/1.9=6, 725/4.0=4...(4) QD1 LEU 96 - HB3 PRO 398 lone 6 74 - 8 - ~3449=1 QD1 LEU 96 - HB3 PRO 98 lone 5 74 - 7 - ~3449=1 ?HB3 LEU 73 - HB3 PRO 398 lone 1 49 - 3 - ?HB3 LEU 73 - HB3 PRO 98 lone 1 49 - 2 - Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.21 A): 4 out of 4 assignments used, quality = 0.94: QD1 LEU 96 + HA VAL 104 OK 70 100 - 70 - 3591/2.3=19, ~3592=17...(13) QD1 LEU 96 + HA VAL 404 OK 70 100 - 70 - 3591/2.4=19, ~3592=16...(13) ?HB3 LEU 73 + HA VAL 404 OK 21 76 - 27 - 3591/2.4=6, 725/3.0=6...(4) ?HB3 LEU 73 + HA VAL 104 OK 20 76 - 26 - 3591/2.3=6, 725/3.0=5...(4) Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 4 out of 4 assignments used, quality = 0.67: QD1 LEU 96 + QQG VAL 104 OK 36 100 - 36 - 2.1/3592=9, 3589/1.9=7...(8) QD1 LEU 96 + QQG VAL 404 OK 35 100 - 36 - 2.1/3592=9, 3589/1.9=7...(8) ?HB3 LEU 73 + QQG VAL 404 OK 11 76 - 14 - 3589/1.9=4, 725/3.2=3...(4) ?HB3 LEU 73 + QQG VAL 104 OK 11 76 - 14 - 3589/1.9=3, 725/2.8=3...(4) Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 2 out of 2 assignments used, quality = 0.76: QD2 LEU 96 + QQG VAL 104 OK 51 100 - 51 - 2.1/3591=18, ~3589=9...(13) QD2 LEU 96 + QQG VAL 404 OK 50 100 - 50 - 2.1/3591=18, ~3589=9...(13) Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 4 out of 12 assignments used, quality = 0.67: QB ALA 102 + QQG VAL 104 OK 26 100 - 26 - 1218/3.5=5, 2.1/1586=5...(7) QB ALA 102 + QQG VAL 404 OK 25 100 - 26 - 2.1/1586=5, 1218/3.7=5...(7) HB3 LEU 118 + QQG VAL 104 OK 23 92 - 25 - 727/2.8=4, 3586/2.3=4...(12) HB3 LEU 118 + QQG VAL 404 OK 22 92 - 24 - 3586/2.4=4, 727/3.2=3...(8) QB ALA 55 - QQG VAL 404 lone 4 87 - 5 - 1218/3.7=1, 1709/1.9=1 QB ALA 55 - QQG VAL 104 lone 4 87 - 5 - 1218/3.5=1 QB ALA 42 - QQG VAL 104 lone 2 99 - 2 - QB ALA 42 - QQG VAL 404 lone 2 99 - 2 - ?HB3 LEU 73 - QQG VAL 404 lone 2 70 - 2 - ?HB3 LEU 73 - QQG VAL 104 lone 2 70 - 2 - HG3 ARG 78 - QQG VAL 104 lone 1 63 - 1 - HG3 ARG 78 - QQG VAL 404 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 35 100 - 35 - 456=7, 3.0/452=4...(15) HB3 GLN 101 - QQG VAL 104 OK 22 90 - 25 - 3.0/3597=5, 3.0/3596=3...(8) HB3 GLN 101 - QQG VAL 404 OK 21 90 - 23 - 3.0/3597=5, 3.0/3596=3...(9) HB3 PRO 98 - QQG VAL 104 OK 12 78 - 16 - 456=2, 2.3/3578=2...(6) HB2 ARG 103 - QQG VAL 104 OK 12 60 - 20 - 3.0/3578=4, 4.3/726=4...(6) HB3 PRO 98 - QQG VAL 404 OK 12 78 - 15 - 456=2, 2.3/3578=2...(4) HB2 ARG 103 - QQG VAL 404 OK 11 60 - 18 - 4.3/3582=3, 3.0/3578=2...(8) HB2 PRO 109 - QQG VAL 104 poor 10 73 - 14 - 3.0/3597=3, 4085/3.5=2 HB2 PRO 109 - QQG VAL 404 poor 9 73 - 13 - 3.0/3597=3, 4085/3.7=2 HB3 PRO 126 - QQG VAL 104 lone 5 92 - 6 - ~3587=1 HB3 PRO 126 - QQG VAL 404 lone 5 92 - 5 - ~3587=1 QB ARG 70 - QQG VAL 104 lone 5 96 - 5 - QB ARG 70 - QQG VAL 404 lone 4 96 - 5 - QB ARG 123 - QQG VAL 404 lone 3 99 - 3 - QB ARG 123 - QQG VAL 104 lone 3 99 - 3 - HB2 LEU 65 - QQG VAL 104 lone 2 83 - 3 - HB2 LEU 65 - QQG VAL 404 lone 2 83 - 3 - QG PRO 75 - QQG VAL 104 lone 1 83 - 2 - QG PRO 75 - QQG VAL 404 lone 1 83 - 2 - QB GLU 76 - QQG VAL 404 lone 1 73 - 1 - QB GLU 76 - QQG VAL 104 lone 1 73 - 1 - HB2 GLU 53 - QQG VAL 104 lone 0 99 - 0 - HB2 GLU 53 - QQG VAL 404 lone 0 99 - 0 - HB3 GLU 81 - QQG VAL 104 lone 0 65 - 0 - HB3 GLU 81 - QQG VAL 404 lone 0 65 - 0 - Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.23 A): 8 out of 30 assignments used, quality = 0.91: QB GLN 105 + QQG VAL 104 OK 60 99 - 60 - 4.5=37, 2.5/3601=12...(8) QB GLN 105 + QQG VAL 404 OK 34 99 - 35 - 2.5/3601=6, 3604/3.2=6...(12) HB2 LEU 118 + QQG VAL 104 OK 20 85 - 24 - 1.8/3593=7, ~3586=3...(8) HB2 LEU 118 + QQG VAL 404 OK 20 85 - 24 - 1.8/3593=6, ~3586=3...(8) HG2 PRO 109 + QQG VAL 104 OK 17 100 - 17 - 2.3/3597=5, ~3598=1...(6) HG2 PRO 109 + QQG VAL 404 OK 16 100 - 16 - 2.3/3597=4, ~3598=1...(6) HG3 PRO 98 + QQG VAL 104 OK 15 100 - 15 - 2.3/3596=2, 2.3/456=2...(4) HG3 PRO 98 + QQG VAL 404 OK 14 100 - 14 - 2.3/3596=2, 2.3/456=2...(4) HG3 PRO 97 - QQG VAL 104 lone 8 100 - 8 - 2.3/681=2 HG3 PRO 97 - QQG VAL 404 lone 8 100 - 8 - 2.3/681=2 HB2 PRO 112 - QQG VAL 104 lone 5 100 - 5 - HB2 PRO 112 - QQG VAL 404 lone 5 100 - 5 - QB GLN 59 - QQG VAL 404 lone 4 99 - 4 - 2212/3.7=1 QB GLN 59 - QQG VAL 104 lone 4 99 - 4 - 2212/3.5=1 QB GLU 114 - QQG VAL 104 lone 4 96 - 4 - HB3 PRO 58 - QQG VAL 104 lone 4 65 - 6 - 1.8/3596=1 HB3 PRO 58 - QQG VAL 404 lone 4 65 - 6 - 1.8/3596=1 QB GLU 114 - QQG VAL 404 lone 4 96 - 4 - HG3 PRO 40 - QQG VAL 104 lone 3 98 - 3 - HG3 PRO 40 - QQG VAL 404 lone 2 98 - 2 - QB PRO 75 - QQG VAL 104 lone 2 95 - 2 - QB PRO 75 - QQG VAL 404 lone 2 95 - 2 - HB2 GLU 60 - QQG VAL 404 lone 2 73 - 3 - HB2 GLU 60 - QQG VAL 104 lone 2 73 - 3 - QB GLU 67 - QQG VAL 104 lone 2 83 - 2 - QB GLU 67 - QQG VAL 404 lone 2 83 - 2 - QB GLU 85 - QQG VAL 104 lone 1 81 - 2 - QB GLU 85 - QQG VAL 404 lone 1 81 - 2 - HB3 PRO 38 - QQG VAL 104 lone 1 78 - 1 - HB3 PRO 38 - QQG VAL 404 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 = 0.70: HG2 GLN 101 + QQG VAL 104 OK 36 100 - 36 - 3.9/3597=9, ~3534=4...(13) HG2 GLN 101 + QQG VAL 404 OK 35 100 - 35 - 3.9/3597=9, 3504=4...(13) HB2 PRO 98 + QQG VAL 104 OK 16 57 - 28 - 2.3/3578=4, 1.8/456=3...(16) HB2 PRO 98 + QQG VAL 404 OK 15 57 - 27 - 2.3/3578=4, 1.8/456=3...(12) HB2 PRO 58 - QQG VAL 104 lone 7 73 - 9 - 2170/3580=1 HB2 PRO 58 - QQG VAL 404 lone 7 73 - 9 - 2170/3580=1 HG3 GLU 60 - QQG VAL 404 lone 4 92 - 5 - 2239/3.7=2 HG3 GLU 60 - QQG VAL 104 lone 4 92 - 5 - 2239/3.5=1 HG2 GLU 114 - QQG VAL 104 lone 4 81 - 5 - HG2 GLU 114 - QQG VAL 404 lone 4 81 - 4 - HG2 GLU 76 - QQG VAL 404 lone 3 87 - 3 - HG2 GLU 76 - QQG VAL 104 lone 3 87 - 3 - HG2 GLU 67 - QQG VAL 104 lone 3 100 - 3 - HG2 GLU 67 - QQG VAL 404 lone 3 100 - 3 - HG2 GLU 85 - QQG VAL 104 lone 2 81 - 2 - HG2 GLU 85 - QQG VAL 404 lone 2 81 - 2 - Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 4 out of 4 assignments used, quality = 0.74: HA GLN 101 + QQG VAL 104 OK 37 87 - 43 - 3526/2.8=7, 3598/1.9=6...(15) HA GLN 101 + QQG VAL 404 OK 36 87 - 42 - 3526/3.2=7, 3598/1.9=7...(16) HD3 PRO 109 + QQG VAL 104 OK 20 83 - 24 - 516/3.5=4, 738/2.8=4...(7) HD3 PRO 109 + QQG VAL 404 OK 18 83 - 22 - 516/3.7=4, 3598/1.9=3...(5) Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.19 A): 6 out of 8 assignments used, quality = 0.81: HA GLN 101 + HB VAL 404 OK 37 87 - 43 - 3597/1.9=14, 3526/4.0=8...(15) HA GLN 101 + HB VAL 104 OK 37 87 - 42 - 3597/1.9=15, 3526/4.0=8...(14) HD3 PRO 109 + HB VAL 104 OK 18 83 - 21 - 3597/1.9=8, 516/4.4=5...(4) HD3 PRO 109 + HB VAL 404 OK 17 83 - 21 - 3597/1.9=7, 516/4.4=5...(4) HA GLN 101 + HB3 PRO 398 OK 17 58 - 29 - 3433/2.3=11, ~3438=5...(7) HA GLN 101 + HB3 PRO 98 OK 16 58 - 28 - 3433/2.3=11, ~3438=5...(7) HD3 PRO 109 - HB3 PRO 398 poor 9 55 - 17 - 3433/2.3=4, ~3692=2...(7) HD3 PRO 109 - HB3 PRO 98 poor 9 55 - 16 - 3433/2.3=4, ~3692=2...(5) Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 8 out of 44 assignments used, quality = 0.84: HB3 LEU 96 + HG2 GLN 401 OK 31 62 - 50 - 3335/3.9=5, ~4092=4...(24) HB3 LEU 96 + HG2 GLN 101 OK 30 62 - 49 - 3335/3.9=5, ~4092=4...(24) QG2 ILE 100 + HG2 GLN 401 OK 19 64 - 30 - 1612/1.8=3, 1675/3.5=3...(16) QD1 LEU 93 + QG GLN 105 OK 19 68 - 28 - ~1342=5, ~1231=5...(9) QD1 LEU 93 + QG GLN 405 OK 19 68 - 27 - ~1342=5, 1224/2.3=5...(9) QG2 ILE 100 + HG2 GLN 101 OK 18 64 - 28 - 1677/4.9=4, 1612/1.8=3...(13) QG1 VAL 88 + QG GLN 405 OK 12 100 - 12 - ~518=3, 1224/2.3=2...(6) QG1 VAL 88 + QG GLN 105 OK 12 100 - 12 - ~518=3, 1224/2.3=2...(5) QD1 ILE 100 - HG2 GLN 401 poor 8 34 - 25 - ~4090=3, 2725/1.8=3...(14) QD1 ILE 100 - HG2 GLN 101 poor 8 34 - 23 - ~4090=3, 2725/1.8=2...(13) HB3 LEU 96 - QG GLN 405 lone 6 97 - 6 - 3600/2.1=2 HB3 LEU 96 - QG GLN 105 lone 6 97 - 6 - 3600/2.1=2 QG1 VAL 77 - HG2 GLN 401 lone 6 66 - 9 - 2779=2 QG1 VAL 77 - QG GLN 405 lone 6 99 - 6 - 3600/2.1=1 QG1 VAL 88 - HG2 GLN 401 lone 6 68 - 8 - 8206/4.9=1, 2779=1 QG1 VAL 77 - QG GLN 105 lone 6 99 - 5 - 3600/2.1=1 QG1 VAL 77 - HG2 GLN 101 lone 5 66 - 7 - 2779=2 QG1 VAL 88 - HG2 GLN 101 lone 5 68 - 7 - 2779=1 QD2 LEU 118 - QG GLN 405 lone 4 99 - 4 - 3600/2.1=1 QD2 LEU 118 - QG GLN 105 lone 4 99 - 4 - 3600/2.1=1 QG2 ILE 100 - QG GLN 405 lone 4 98 - 4 - 3600/2.1=1 QG2 ILE 100 - QG GLN 105 lone 4 98 - 4 - 3600/2.1=1 QG2 VAL 77 - HG2 GLN 401 lone 4 44 - 8 - 2.1/2779=1 ?HB3 LEU 73 - QG GLN 405 lone 3 100 - 3 - ?HB3 LEU 73 - QG GLN 105 lone 3 100 - 3 - QG2 VAL 77 - HG2 GLN 101 lone 3 44 - 7 - 2.1/2779=1 QD1 LEU 118 - QG GLN 405 lone 3 76 - 4 - QD1 LEU 118 - QG GLN 105 lone 3 76 - 4 - QG2 VAL 77 - QG GLN 405 lone 3 76 - 3 - QG2 VAL 77 - QG GLN 105 lone 3 76 - 3 - QD2 LEU 118 - HG2 GLN 401 lone 2 66 - 3 - QD2 LEU 118 - HG2 GLN 101 lone 2 66 - 3 - QD1 LEU 93 - HG2 GLN 101 lone 2 39 - 5 - 2.1/3269=2, 3273=1 ?HB3 LEU 73 - HG2 GLN 401 lone 2 68 - 3 - QD1 ILE 100 - QG GLN 405 lone 2 60 - 3 - QD1 ILE 100 - QG GLN 105 lone 2 60 - 3 - QD1 LEU 93 - HG2 GLN 401 lone 2 39 - 4 - 2.1/3269=1 ?HB3 LEU 73 - HG2 GLN 101 lone 2 68 - 2 - QD1 LEU 118 - HG2 GLN 401 lone 1 44 - 3 - QD1 LEU 118 - HG2 GLN 101 lone 1 44 - 2 - QD2 LEU 86 - QG GLN 405 lone 1 85 - 1 - QD2 LEU 86 - QG GLN 105 lone 1 85 - 1 - QD2 LEU 86 - HG2 GLN 401 lone 1 51 - 1 - QD2 LEU 86 - HG2 GLN 101 lone 1 51 - 1 - Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 2 out of 20 assignments used, quality = 0.51: QQG VAL 104 + QB GLN 105 OK 38 60 - 63 - 4.5=44, 3.5/3603=13...(8) QQG VAL 104 + QB GLN 405 OK 21 60 - 35 - 2.8/3604=7, 3.5/3603=6...(12) QG1 VAL 88 - QB GLN 405 lone 9 99 - 9 - 8195/3.1=2, 3599/2.1=1...(5) HB3 LEU 96 - QB GLN 405 poor 9 85 - 10 - ~1220=3, ~3359=2, 3.1/8178=1 QG1 VAL 88 - QB GLN 105 lone 9 99 - 9 - 8195/3.3=2, 3599/2.1=1...(5) HB3 LEU 96 - QB GLN 105 lone 8 85 - 10 - ~1220=3, ~3359=2, 3.1/8178=1 QG1 VAL 77 - QB GLN 405 lone 6 100 - 6 - 8195/3.1=1 QG1 VAL 77 - QB GLN 105 lone 6 100 - 5 - 8195/3.3=1, 8206/3.7=1 QG2 ILE 100 - QB GLN 405 lone 5 100 - 5 - QG2 ILE 100 - QB GLN 105 lone 5 100 - 5 - QD2 LEU 118 - QB GLN 405 lone 5 93 - 5 - 3937/4.5=1 QD2 LEU 118 - QB GLN 105 lone 5 93 - 5 - 3937/4.5=1 QG2 VAL 77 - QB GLN 405 lone 3 92 - 4 - ?HB3 LEU 73 - QB GLN 405 lone 3 100 - 3 - QG2 VAL 77 - QB GLN 105 lone 3 92 - 3 - QD1 ILE 100 - QB GLN 405 lone 3 81 - 4 - ?HB3 LEU 73 - QB GLN 105 lone 3 100 - 3 - QD1 ILE 100 - QB GLN 105 lone 3 81 - 4 - QD2 LEU 86 - QB GLN 405 lone 1 97 - 1 - QD2 LEU 86 - QB GLN 105 lone 1 97 - 1 - Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 2 out of 16 assignments used, quality = 0.77: QQG VAL 104 + HA GLN 105 OK 64 100 - 64 - 4.7=43, 1219/3.0=13...(9) QQG VAL 104 + HA GLN 405 OK 35 100 - 36 - 3581/2.9=7, 3.5/3602=6...(10) QG2 VAL 77 - HA GLN 405 lone 5 92 - 5 - QG2 VAL 77 - HA GLN 105 lone 4 92 - 5 - QD1 ILE 100 - HA GLN 405 lone 4 98 - 4 - 1219/2.9=1 QD1 ILE 100 - HA GLN 105 lone 4 98 - 4 - 1219/3.0=1 QD1 LEU 122 - HA GLN 405 lone 3 100 - 3 - QD1 LEU 122 - HA GLN 105 lone 3 100 - 3 - QD2 LEU 122 - HA GLN 405 lone 3 100 - 3 - QD2 LEU 122 - HA GLN 105 lone 3 100 - 3 - QG2 ILE 100 - HA GLN 405 lone 2 60 - 4 - 1219/2.9=1 QG2 ILE 100 - HA GLN 105 lone 2 60 - 4 - 1219/3.0=1 ?HB3 LEU 73 - HA GLN 405 lone 2 100 - 2 - ?HB3 LEU 73 - HA GLN 105 lone 2 100 - 2 - QD2 LEU 86 - HA GLN 405 lone 1 85 - 1 - QD2 LEU 86 - HA GLN 105 lone 1 85 - 1 - 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 50 100 - 51 - 514=9, 3603/2.5=8...(20) H GLU 60 - HA GLN 405 OK 12 100 - 12 - 858=2, 3603/2.5=2...(4) H GLU 60 - HA GLN 105 OK 12 100 - 12 - 858=2, 3603/2.5=2, 3605/3.4=1 H CYS 69 - HA GLN 105 lone 7 97 - 7 - 200/5.7=1, 3603/2.5=1 H CYS 69 - HA GLN 405 lone 7 97 - 7 - 3603/2.5=1, 3605/3.4=1 H GLY 39 - HA GLN 405 lone 4 100 - 4 - H GLY 39 - HA GLN 105 lone 4 100 - 4 - 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 98 99 - 99 - 3.3=99, 3605/2.1=10...(7) H GLN 105 + QB GLN 405 OK 46 99 - 47 - 1216=8, 3602/2.5=6...(19) H GLU 60 - QB GLN 405 lone 9 99 - 9 - 3602/2.5=2, 3605/2.1=1 H GLU 60 - QB GLN 105 lone 8 99 - 8 - 3602/2.5=2, 3605/2.1=1 H CYS 69 - QB GLN 105 lone 8 100 - 8 - 200/4.0=2, 3605/2.1=2 H CYS 69 - QB GLN 405 lone 8 100 - 8 - 200/3.9=2, 3605/2.1=2 H GLY 39 - QB GLN 405 lone 4 99 - 4 - H GLY 39 - QB GLN 105 lone 4 99 - 4 - Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.24 A): 2 out of 12 assignments used, quality = 0.58: H VAL 104 + QB GLN 405 OK 37 89 - 42 - 494/3.1=11, 4.7/3603=6...(10) H VAL 104 + QB GLN 105 OK 34 89 - 38 - 4.7/3603=14, 2.8/3600=10...(6) H GLY 121 - QB GLN 405 lone 6 89 - 7 - 494/3.1=1, 1322/4.4=1, 620/2.5=1 H GLY 121 - QB GLN 105 lone 6 89 - 7 - 494/3.3=1, 1322/4.5=1, 620/2.5=1 H ARG 70 - QB GLN 405 lone 5 81 - 6 - 494/3.1=2, 4.6/3603=1 H ARG 70 - QB GLN 105 lone 5 81 - 6 - 494/3.3=2, 4.6/3603=1 H LEU 73 - QB GLN 405 lone 4 98 - 4 - H LEU 73 - QB GLN 105 lone 3 98 - 3 - H GLU 41 - QB GLN 405 lone 2 83 - 2 - H GLU 41 - QB GLN 105 lone 2 83 - 2 - H ARG 124 - QB GLN 405 lone 1 85 - 1 - H ARG 124 - QB GLN 105 lone 1 85 - 1 - Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 6 out of 16 assignments used, quality = 0.91: H GLN 105 + QG GLN 105 OK 73 99 - 74 - 4.4=56, 3603/2.1=21...(6) H GLN 105 + QG GLN 405 OK 45 99 - 47 - 3603/2.1=10, 1215=9...(13) H CYS 69 + QG GLN 105 OK 12 100 - 11 - ~519=4, 200/2.3=4, 3603/2.1=2 H GLN 105 + HG2 GLN 401 OK 11 65 - 18 - 516/3.9=5, 1215=3, 3.5/3596=3 H GLN 105 + HG2 GLN 101 OK 11 65 - 18 - 516/3.9=5, 1215=3, 3.5/3596=3 H CYS 69 + QG GLN 405 OK 11 100 - 11 - ~519=4, 200/2.3=3, 3603/2.1=2 H GLU 60 - QG GLN 405 lone 9 99 - 9 - 3603/2.1=2, 3602/3.4=2, 860=2 H GLU 60 - QG GLN 105 lone 9 99 - 9 - 3603/2.1=2, 860=1, 3602/3.4=1 H GLY 39 - QG GLN 405 lone 3 99 - 3 - H GLY 39 - QG GLN 105 lone 3 99 - 3 - H GLU 60 - HG2 GLN 401 lone 3 66 - 4 - H GLU 60 - HG2 GLN 101 lone 2 66 - 3 - H GLY 39 - HG2 GLN 401 lone 2 66 - 3 - H GLY 39 - HG2 GLN 101 lone 1 66 - 2 - H CYS 69 - HG2 GLN 401 lone 1 68 - 1 - H CYS 69 - HG2 GLN 101 lone 1 68 - 1 - Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 4.96 A): 10 out of 40 assignments used, quality = 0.84: QG GLN 105 + QA GLY 106 OK 24 87 - 28 - 1418/4.4=12, 4108/2.5=8...(6) QG GLN 105 + QA GLY 406 OK 22 87 - 25 - 1418/4.4=6, 463/4.5=5...(10) HB2 PRO 98 + QA GLY 406 OK 19 89 - 22 - 5.0/3610=10, ~3437=2...(9) HB2 PRO 98 + QA GLY 106 OK 19 89 - 21 - 5.0/3610=10, ~3437=2...(8) HG2 GLU 85 + QA GLY 406 OK 15 99 - 15 - 3039/2.5=4, ~3036=4...(5) HG2 GLU 85 + QA GLY 106 OK 15 99 - 15 - 3039/2.6=4, ~3036=4...(5) HG2 GLU 114 + QA GLY 406 OK 15 99 - 15 - 3868/2.5=4, ~3863=3...(4) HG2 GLU 114 + QA GLY 106 OK 14 99 - 14 - 3868/2.6=4, ~3863=3...(4) HG2 GLN 101 + QA GLY 406 OK 13 99 - 13 - 1227/2.5=3, ~4104=2...(4) HG2 GLN 101 + QA GLY 106 OK 12 99 - 12 - 1227/2.5=3, ~4104=2...(4) HB2 PRO 58 - QA GLY 406 lone 7 97 - 7 - 1227/2.5=1 HB2 PRO 58 - QA GLY 106 lone 7 97 - 7 - 1227/2.5=1 HG2 GLU 60 - QA GLY 421 lone 4 44 - 9 - 2242/2.5=4, ~2238=3 HG2 GLU 60 - QA GLY 121 lone 4 44 - 9 - 2242/2.5=4, ~2238=3 QG GLN 105 - QA GLY 421 lone 4 55 - 7 - ~3604=2 QG GLN 105 - QA GLY 121 lone 4 55 - 7 - ~3604=2 HG2 GLU 60 - QA GLY 406 lone 4 73 - 5 - HG2 GLU 60 - QA GLY 106 lone 3 73 - 5 - HG2 GLN 101 - QA GLY 421 lone 3 67 - 5 - HG2 GLN 101 - QA GLY 121 lone 3 67 - 5 - HG3 GLU 60 - QA GLY 421 lone 3 37 - 9 - ~2242=4, 2238/2.5=3 HG3 GLU 60 - QA GLY 121 lone 3 37 - 8 - ~2242=4, 2238/2.5=3 HG2 GLU 67 - QA GLY 106 lone 2 99 - 2 - HG2 GLU 67 - QA GLY 406 lone 2 99 - 2 - HG3 GLU 60 - QA GLY 406 lone 2 63 - 4 - HG2 GLU 76 - QA GLY 406 lone 2 100 - 2 - HG3 GLU 60 - QA GLY 106 lone 2 63 - 4 - HG2 GLU 76 - QA GLY 106 lone 2 100 - 2 - HG2 GLU 114 - QA GLY 421 lone 2 67 - 3 - HG2 GLU 114 - QA GLY 121 lone 2 67 - 3 - HB2 PRO 58 - QA GLY 421 lone 2 64 - 3 - HB2 PRO 58 - QA GLY 121 lone 2 64 - 3 - HB2 PRO 98 - QA GLY 421 lone 2 56 - 3 - 5.0/3610=1 HB2 PRO 98 - QA GLY 121 lone 2 56 - 3 - 5.0/3610=1 HG2 GLU 67 - QA GLY 421 lone 1 67 - 2 - ~1317=1 HG2 GLU 67 - QA GLY 121 lone 1 67 - 2 - ~1317=1 HG2 GLU 85 - QA GLY 421 lone 1 67 - 1 - HG2 GLU 85 - QA GLY 121 lone 1 67 - 1 - HG2 GLU 76 - QA GLY 421 lone 1 69 - 1 - HG2 GLU 76 - QA GLY 121 lone 1 69 - 1 - Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 6 out of 48 assignments used, quality = 0.93: HG LEU 122 + QA GLY 421 OK 55 69 - 80 - 3988/2.5=15, 4003=13...(18) HG LEU 122 + QA GLY 121 OK 55 69 - 80 - 3988/2.5=15, ~3995=13...(18) HG LEU 118 + QA GLY 421 OK 24 69 - 36 - 3911/2.5=15, 3910/4.4=8...(10) HG LEU 118 + QA GLY 406 OK 24 99 - 24 - 2.1/3942=5, ~1235=5...(6) HG LEU 118 + QA GLY 121 OK 24 69 - 35 - 3911/2.5=14, 3910/4.4=8...(10) HG LEU 118 + QA GLY 106 OK 23 99 - 24 - 2.1/3942=5, ~1235=5...(6) HB2 ARG 74 - QA GLY 406 OK 19 85 - 22 - ~2674=6, ~2670=5, ~526=5...(6) HB2 ARG 74 - QA GLY 106 OK 18 85 - 22 - ~2674=6, ~2670=5, ~526=5...(5) HB VAL 104 - QA GLY 106 OK 18 71 - 25 - ~3584=5, ~3573=4, ~528=4...(9) HB VAL 104 - QA GLY 406 OK 17 71 - 25 - ~3584=5, ~3573=4, ~528=3...(9) HB3 GLN 101 - QA GLY 406 OK 13 97 - 13 - 3530/2.5=2, ~3525=2...(7) HB3 GLN 101 - QA GLY 106 OK 12 97 - 13 - 3530/2.5=2, ~3525=2...(7) HB VAL 104 - QA GLY 421 poor 7 43 - 17 - ~3585=8, ~3582=2...(6) HG LEU 122 - QA GLY 406 lone 7 99 - 7 - 4003=1, 5.3/3612=1 HG LEU 122 - QA GLY 106 lone 7 99 - 7 - 4003=1, 5.3/3612=1 HB VAL 104 - QA GLY 121 poor 7 43 - 16 - ~3585=7, ~1322=2...(5) HB3 ARG 103 - QA GLY 421 poor 6 44 - 12 - ~619=2, 1318/2.5=2...(5) HB3 ARG 103 - QA GLY 121 poor 5 44 - 11 - ~619=2, 1318/2.5=2...(5) HB2 LEU 93 - QA GLY 121 lone 5 65 - 7 - HB2 LEU 93 - QA GLY 421 lone 5 65 - 7 - HB2 LEU 65 - QA GLY 406 lone 5 99 - 5 - ~8291=2 HB2 LEU 65 - QA GLY 106 lone 5 99 - 5 - ~8291=2 HB3 GLN 101 - QA GLY 421 lone 4 65 - 6 - HB3 GLN 101 - QA GLY 121 lone 4 65 - 6 - HB3 ARG 103 - QA GLY 406 lone 4 73 - 5 - 4.3/3613=3 QB ARG 46 - QA GLY 421 lone 4 58 - 7 - 1318/2.5=1 HB3 GLU 81 - QA GLY 406 lone 4 100 - 4 - HB3 ARG 103 - QA GLY 106 lone 4 73 - 5 - 4.3/3613=3 QB ARG 46 - QA GLY 121 lone 4 58 - 7 - 1318/2.5=1 HB3 GLU 81 - QA GLY 106 lone 4 100 - 4 - HB2 ARG 74 - QA GLY 421 lone 2 53 - 4 - HB2 ARG 74 - QA GLY 121 lone 2 53 - 4 - HB2 LEU 93 - QA GLY 106 lone 2 97 - 2 - HB2 LEU 65 - QA GLY 421 lone 2 69 - 3 - HB2 LEU 93 - QA GLY 406 lone 2 97 - 2 - HB2 LEU 65 - QA GLY 121 lone 2 69 - 3 - QB ARG 46 - QA GLY 406 lone 2 90 - 2 - QB ARG 46 - QA GLY 106 lone 2 90 - 2 - HB3 GLU 113 - QA GLY 406 lone 2 78 - 2 - HB3 GLU 113 - QA GLY 106 lone 2 78 - 2 - HB3 GLU 125 - QA GLY 406 lone 2 100 - 2 - HB3 GLU 125 - QA GLY 106 lone 2 100 - 2 - HB3 GLU 125 - QA GLY 421 lone 2 69 - 2 - HB3 GLU 125 - QA GLY 121 lone 2 69 - 2 - HB3 GLU 81 - QA GLY 421 lone 1 70 - 1 - HB3 GLU 81 - QA GLY 121 lone 1 70 - 1 - HB3 GLU 113 - QA GLY 421 lone 1 48 - 2 - HB3 GLU 113 - QA GLY 121 lone 1 48 - 2 - Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.33 A): 4 out of 36 assignments used, quality = 0.82: HB3 LEU 122 + QA GLY 421 OK 41 48 - 86 - ~1326=17, 1327/2.5=17...(19) HB3 LEU 122 + QA GLY 121 OK 38 48 - 80 - 1327/2.5=18, ~1326=18...(16) QG ARG 74 + QA GLY 406 OK 29 100 - 29 - 2674/2.5=10, ~2670=6...(6) QG ARG 74 + QA GLY 106 OK 28 100 - 29 - 2674/2.6=10, ~2670=5...(6) HG12 ILE 100 - QA GLY 421 poor 9 61 - 14 - 1327/2.5=3, ~1675=2...(6) HG12 ILE 100 - QA GLY 121 poor 8 61 - 14 - 1327/2.5=3, ~1675=2...(5) QG ARG 66 - QA GLY 421 lone 5 71 - 7 - 1327/2.5=2, ~1326=2...(4) HB3 LEU 122 - QA GLY 406 lone 5 78 - 6 - 4.0/3612=2 HB3 LEU 122 - QA GLY 106 lone 5 78 - 6 - 4.0/3612=2 QG ARG 66 - QA GLY 121 lone 5 71 - 6 - 1327/2.5=2, ~1326=1, 4001/4.4=1 HG12 ILE 100 - QA GLY 106 lone 4 93 - 4 - HG12 ILE 100 - QA GLY 406 lone 4 93 - 4 - QG ARG 74 - QA GLY 421 lone 4 69 - 5 - 1327/2.5=1, 4001/4.4=1 QG ARG 74 - QA GLY 121 lone 3 69 - 5 - 1327/2.5=1 HG LEU 45 - QA GLY 406 lone 3 73 - 4 - HG LEU 45 - QA GLY 106 lone 3 73 - 4 - QB ALA 95 - QA GLY 406 lone 3 81 - 3 - QB ALA 95 - QA GLY 106 lone 3 81 - 3 - QG ARG 66 - QA GLY 406 lone 2 100 - 2 - QG ARG 66 - QA GLY 106 lone 2 100 - 2 - QB ALA 43 - QA GLY 406 lone 2 87 - 2 - QB ALA 43 - QA GLY 106 lone 2 87 - 2 - QB ALA 95 - QA GLY 121 lone 1 50 - 2 - QB ALA 95 - QA GLY 421 lone 1 50 - 2 - QG ARG 48 - QA GLY 106 lone 1 65 - 2 - QG ARG 48 - QA GLY 406 lone 1 65 - 2 - QB ALA 43 - QA GLY 421 lone 1 55 - 2 - QB ALA 43 - QA GLY 121 lone 1 55 - 2 - HG LEU 45 - QA GLY 121 lone 1 44 - 1 - HG LEU 45 - QA GLY 421 lone 1 44 - 1 - ?HB3 LEU 73 - QA GLY 406 lone 0 50 - 1 - ?HB3 LEU 73 - QA GLY 106 lone 0 50 - 1 - QG ARG 48 - QA GLY 421 lone 0 39 - 1 - QG ARG 48 - QA GLY 121 lone 0 39 - 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): 5 out of 40 assignments used, quality = 0.97: QD1 LEU 122 + QA GLY 421 OK 52 62 - 83 - 3995/2.5=17, ~1326=12...(19) QD1 LEU 122 + QA GLY 121 OK 51 62 - 83 - 3995/2.5=18, ~1326=13...(19) QD2 LEU 122 + QA GLY 421 OK 51 61 - 83 - 3991/2.5=15, ~3995=14...(18) QD2 LEU 122 + QA GLY 121 OK 50 61 - 83 - 3991/2.5=16, ~3995=14...(18) QQG VAL 104 + QA GLY 106 OK 45 97 - 47 - 3601/4.4=16, 3595/4.5=8...(11) QQG VAL 104 - QA GLY 406 OK 39 97 - 41 - 3601/4.4=9, 3584/2.5=7...(12) QQG VAL 104 - QA GLY 421 OK 15 65 - 23 - 3585/2.5=11, 1322/2.5=3...(5) QQG VAL 104 - QA GLY 121 OK 14 65 - 22 - 3585/2.5=11, 1322/2.5=3...(5) QD1 ILE 100 - QA GLY 421 OK 12 70 - 17 - 3484/4.4=4, ~1327=3...(7) QD1 ILE 100 - QA GLY 121 OK 12 70 - 17 - 3484/4.4=4, ~1327=2...(7) QG2 VAL 77 - QA GLY 406 lone 10 100 - 10 - ~8206=2, 1235/2.5=1...(4) QG2 VAL 77 - QA GLY 106 lone 9 100 - 9 - ~8206=2, 1235/2.6=1...(4) QG1 VAL 88 - QA GLY 406 poor 8 71 - 12 - 8206/2.5=3, 1235/2.5=2...(4) QG1 VAL 88 - QA GLY 106 poor 8 71 - 11 - 8206/2.5=3, 1235/2.6=2...(4) QD1 ILE 100 - QA GLY 106 lone 8 100 - 8 - 3484/4.4=1, 1235/2.6=1 QD1 ILE 100 - QA GLY 406 lone 8 100 - 8 - 3484/4.3=1 QG2 ILE 100 - QA GLY 406 lone 7 87 - 9 - 1235/2.5=1, ~3497=1 QG2 ILE 100 - QA GLY 106 lone 7 87 - 8 - 1235/2.6=1, ~3497=1 QG1 VAL 77 - QA GLY 406 lone 7 81 - 9 - 8206/2.5=2, 1235/2.5=2...(4) QG1 VAL 77 - QA GLY 106 lone 7 81 - 9 - 8206/2.5=2, 1235/2.6=2, ~1235=1 QD2 LEU 122 - QA GLY 106 lone 7 93 - 7 - 4.8/3612=1, 2.1/4003=1 QD2 LEU 122 - QA GLY 406 lone 7 93 - 7 - 4.8/3612=1, 2.1/4003=1 QG2 ILE 100 - QA GLY 421 poor 7 55 - 12 - 1675/2.5=3, ~1327=2...(5) QG2 ILE 100 - QA GLY 121 poor 6 55 - 12 - 1675/2.5=3, ~1327=2...(5) QD1 LEU 122 - QA GLY 406 lone 6 95 - 6 - 4.8/3612=1, 2.1/4003=1 QD1 LEU 122 - QA GLY 106 lone 6 95 - 6 - 4.8/3612=1, 2.1/4003=1 QD2 LEU 86 - QA GLY 106 lone 6 99 - 6 - 3052/4.4=1 QD2 LEU 86 - QA GLY 406 lone 6 99 - 6 - 3052/4.4=1 ?HB3 LEU 73 - QA GLY 406 lone 4 100 - 4 - 1235/2.5=1 ?HB3 LEU 73 - QA GLY 106 lone 4 100 - 4 - 1235/2.6=1 QG1 VAL 88 - QA GLY 421 lone 3 43 - 7 - ~1321=2, ~1328=1 QG1 VAL 88 - QA GLY 121 lone 3 43 - 7 - ~1321=2, ~1328=1 QG2 VAL 77 - QA GLY 421 lone 2 70 - 3 - QG2 VAL 77 - QA GLY 121 lone 2 70 - 3 - QD2 LEU 86 - QA GLY 421 lone 2 67 - 3 - QD2 LEU 86 - QA GLY 121 lone 2 67 - 3 - QG1 VAL 77 - QA GLY 421 lone 1 50 - 2 - QG1 VAL 77 - QA GLY 121 lone 1 50 - 2 - ?HB3 LEU 73 - QA GLY 421 lone 1 69 - 2 - ?HB3 LEU 73 - QA GLY 121 lone 1 69 - 2 - 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 4 76 - 5 - ~524=1, 5.0/3606=1 HA PRO 97 - QA GLY 106 lone 4 76 - 5 - ~524=1, 5.0/3606=1 HA HIS 51 - QA GLY 406 lone 1 87 - 1 - HA HIS 51 - QA GLY 106 lone 1 87 - 1 - HA PRO 97 - QA GLY 421 lone 0 46 - 1 - HA PRO 97 - QA GLY 121 lone 0 46 - 1 - HA HIS 51 - QA GLY 121 lone 0 55 - 0 - HA HIS 51 - QA GLY 421 lone 0 55 - 0 - Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 1 out of 12 assignments used, quality = 0.99: H GLN 107 + QA GLY 106 OK 99 99 - 100 - 2.6=100 H GLN 107 - QA GLY 406 OK 37 99 - 38 - 490/2.5=7, 1233/4.4=6...(12) HE21 GLN 107 - QA GLY 106 OK 28 87 - 32 - ~1232=9, 508/4.4=6...(7) HE21 GLN 107 - QA GLY 406 OK 25 87 - 29 - ~1232=6, 508/4.3=5...(8) H SER 111 - QA GLY 106 lone 5 93 - 6 - 492/2.5=1 H SER 111 - QA GLY 406 lone 5 93 - 6 - 492/2.5=2 H GLN 107 - QA GLY 421 lone 4 69 - 6 - H GLN 107 - QA GLY 121 lone 4 69 - 5 - H SER 111 - QA GLY 421 lone 1 61 - 2 - H SER 111 - QA GLY 121 lone 1 61 - 2 - HE21 GLN 107 - QA GLY 421 lone 1 55 - 2 - HE21 GLN 107 - QA GLY 121 lone 1 55 - 2 - Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A): 2 out of 16 assignments used, quality = 0.83: H LEU 122 + QA GLY 121 OK 70 70 - 100 - 2.5=100 H LEU 122 + QA GLY 421 OK 44 70 - 64 - 617/2.5=17, 614/4.5=11...(17) H LEU 122 - QA GLY 406 lone 7 100 - 7 - 615=1 H LEU 122 - QA GLY 106 lone 7 100 - 7 - H PHE 47 - QA GLY 421 lone 4 70 - 6 - 617/2.5=2, 3984/4.4=2 H PHE 47 - QA GLY 121 lone 4 70 - 6 - 617/2.5=2, 3984/4.4=1 HE21 GLN 64 - QA GLY 421 lone 4 70 - 6 - 3984/4.4=2, ~183=1 HE21 GLN 64 - QA GLY 121 lone 4 70 - 6 - 3984/4.4=2, ~183=1 H PHE 47 - QA GLY 406 lone 2 100 - 2 - H PHE 47 - QA GLY 106 lone 2 100 - 2 - HE21 GLN 101 - QA GLY 406 lone 2 63 - 3 - 3.5/3606=1 HE21 GLN 101 - QA GLY 106 lone 2 63 - 3 - 3.5/3606=1 HE21 GLN 64 - QA GLY 106 lone 1 100 - 1 - HE21 GLN 64 - QA GLY 406 lone 1 100 - 1 - HE21 GLN 101 - QA GLY 421 lone 1 37 - 2 - HE21 GLN 101 - QA GLY 121 lone 1 37 - 2 - Peak 3613 from c13no.peaks (7.97, 3.95, 46.37 ppm; 3.65 A): 4 out of 28 assignments used, quality = 0.83: H GLY 121 + QA GLY 121 OK 66 66 - 100 - 2.5=100 H GLY 121 + QA GLY 421 OK 28 66 - 43 - 617/2.5=13, 620=8...(9) H VAL 104 + QA GLY 406 OK 16 98 - 17 - 3604/4.5=5, ~3573=2...(7) H VAL 104 + QA GLY 106 OK 16 98 - 16 - 3604/4.5=5, ~3584=2...(6) H VAL 104 - QA GLY 421 lone 6 66 - 10 - ~3585=3, 592/2.5=2 H VAL 104 - QA GLY 121 lone 6 66 - 9 - ~3585=3, 592/2.5=2 H GLY 121 - QA GLY 406 lone 5 98 - 5 - 620=1 H GLY 121 - QA GLY 106 lone 5 98 - 5 - 620=1 H ARG 70 - QA GLY 406 lone 3 95 - 4 - ~529=1 H ARG 70 - QA GLY 106 lone 3 95 - 4 - ~529=1 H LEU 73 - QA GLY 406 lone 3 89 - 3 - ~530=1 H LEU 73 - QA GLY 106 lone 3 89 - 3 - ~530=1 H ALA 115 - QA GLY 406 lone 2 63 - 4 - 566/2.5=1 H ALA 115 - QA GLY 106 lone 2 63 - 4 - 566/2.6=1 H ARG 124 - QA GLY 406 lone 1 65 - 2 - H ARG 124 - QA GLY 106 lone 1 65 - 2 - H ALA 115 - QA GLY 421 lone 1 37 - 3 - 592/2.5=1 H ALA 115 - QA GLY 121 lone 1 37 - 3 - 592/2.5=1 H ARG 70 - QA GLY 421 lone 1 62 - 2 - H ARG 70 - QA GLY 121 lone 1 62 - 2 - H LEU 73 - QA GLY 421 lone 1 56 - 2 - H GLU 41 - QA GLY 406 lone 1 96 - 1 - H GLU 41 - QA GLY 106 lone 1 96 - 1 - H LEU 73 - QA GLY 121 lone 1 56 - 2 - H GLU 41 - QA GLY 421 lone 1 63 - 1 - H GLU 41 - QA GLY 121 lone 0 63 - 1 - H ARG 124 - QA GLY 421 lone 0 39 - 1 - H ARG 124 - QA GLY 121 lone 0 39 - 1 - Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 2 out of 12 assignments used, quality = 0.56: H ASP 120 + QA GLY 421 OK 39 66 - 58 - 596/2.5=21, 594/2.5=18...(7) H ASP 120 + QA GLY 121 OK 29 66 - 44 - 596/2.5=21, 594/2.5=16...(5) H ASP 120 - QA GLY 406 lone 4 98 - 4 - 4.6/584=1 H ASP 120 - QA GLY 106 lone 4 98 - 4 - H ALA 55 - QA GLY 406 lone 4 100 - 4 - 602/3610=2 H ALA 55 - QA GLY 106 lone 3 100 - 3 - 602/3610=2 H ALA 55 - QA GLY 421 lone 2 70 - 3 - 594/2.5=1 H ALA 55 - QA GLY 121 lone 2 70 - 3 - 594/2.5=1 H ARG 44 - QA GLY 421 lone 1 41 - 3 - H ARG 44 - QA GLY 121 lone 1 41 - 3 - H ARG 44 - QA GLY 406 lone 1 68 - 1 - H ARG 44 - QA GLY 106 lone 1 68 - 1 - Peak 3615 from c13no.peaks (0.92, 2.30, 29.57 ppm; 3.62 A): 6 out of 16 assignments used, quality = 0.95: QD1 LEU 118 + QB GLN 407 OK 50 99 - 51 - 3935=16, 2.1/3933=11...(13) QD1 LEU 118 + QB GLN 107 OK 49 99 - 50 - 3935=16, 2.1/3933=11...(12) QD2 LEU 118 + QB GLN 407 OK 49 97 - 50 - 3933=15, 2.1/3935=12...(12) QD2 LEU 118 + QB GLN 107 OK 48 97 - 49 - 3933=15, 2.1/3935=12...(12) HB3 LEU 96 + QB GLN 407 OK 11 100 - 11 - ~3619=5, 3618/2.1=2 HB3 LEU 96 + QB GLN 107 OK 11 100 - 11 - ~3619=5, 3618/2.1=2 QG1 VAL 88 - QB GLN 407 lone 6 87 - 7 - 3618/2.1=1, 1244/3.9=1 QG1 VAL 88 - QB GLN 107 lone 6 87 - 7 - 3618/2.1=1, 1244/3.8=1 QG2 ILE 100 - QB GLN 107 lone 5 71 - 7 - QG2 ILE 100 - QB GLN 407 lone 5 71 - 6 - QG1 VAL 77 - QB GLN 407 lone 4 78 - 5 - 1251/3.9=1 QG1 VAL 77 - QB GLN 107 lone 4 78 - 5 - 1251/4.0=1 ?HB3 LEU 73 - QB GLN 407 lone 3 100 - 3 - ?HB3 LEU 73 - QB GLN 107 lone 3 100 - 3 - QD1 LEU 93 - QB GLN 407 lone 2 97 - 2 - QD1 LEU 93 - QB GLN 107 lone 2 97 - 2 - Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 4 out of 4 assignments used, quality = 0.55: HD3 PRO 109 + QB GLN 107 OK 26 73 - 35 - 529/3.3=13, 3.8/468=7...(9) HD3 PRO 109 + QB GLN 407 OK 25 73 - 35 - 529/3.3=12, 3709/3.9=4...(11) HA ARG 70 + QB GLN 407 OK 10 99 - 10 - 529/3.3=4, 501/3.9=3, ~1234=1 HA ARG 70 + QB GLN 107 OK 10 99 - 10 - 529/3.3=4, 501/4.0=2, ~1234=1 Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 6 out of 60 assignments used, quality = 0.61: QG2 VAL 77 + HA ARG 408 OK 19 60 - 32 - 1729/3.4=5, 1733/5.3=4...(11) QG2 VAL 77 + HA ARG 108 OK 19 60 - 31 - 1729/3.3=5, 1733/5.2=4...(11) QQG VAL 104 + HA GLN 107 OK 15 98 - 15 - ~3588=3, 3584/3.0=3...(8) QQG VAL 104 + HA GLN 407 OK 14 98 - 14 - ~3588=3, 3584/3.0=2...(7) QG1 VAL 77 + HA ARG 408 OK 11 41 - 26 - 3645/3.0=3, 3629/3.4=2...(14) QG1 VAL 77 + HA ARG 108 OK 10 41 - 26 - 3645/3.0=2, 3629/3.3=2...(13) QD2 LEU 122 - HA ARG 108 poor 6 53 - 12 - 934=1, 3079/2.9=1, 2.1/933=1 QD2 LEU 122 - HA ARG 408 poor 6 53 - 12 - 934=1, 3079/2.9=1, 2.1/933=1 QD1 LEU 122 - HA ARG 408 poor 6 54 - 11 - 933=2, 2.1/934=1 QD1 LEU 122 - HA ARG 108 poor 6 54 - 11 - 933=1, 2.1/934=1 QG2 VAL 77 - HA GLN 407 lone 6 100 - 6 - 1738/3.6=2 QG2 VAL 77 - HA GLN 107 lone 6 100 - 6 - 1738/3.6=2 QD1 ILE 100 - HA GLN 107 lone 5 100 - 5 - QD2 LEU 122 - HA GLN 107 lone 5 95 - 5 - 3079/3.6=1 QD1 ILE 100 - HA ALA 361 lone 4 96 - 5 - ~8143=3 QD1 ILE 100 - HA ALA 61 lone 4 96 - 4 - ~8143=3 QD1 ILE 100 - HA GLN 407 lone 4 100 - 4 - QD2 LEU 122 - HA GLN 407 lone 4 95 - 4 - 3079/3.6=1 QD1 ILE 100 - HA ARG 108 lone 4 61 - 7 - 3484=1 QG2 VAL 77 - HA ALA 361 lone 4 95 - 4 - 1737/3.0=1 QD2 LEU 86 - HA ARG 108 lone 4 57 - 7 - 3079/2.9=1 QG2 VAL 77 - HA ALA 61 lone 4 95 - 4 - 1737/3.0=1 QD2 LEU 86 - HA ARG 408 lone 4 57 - 7 - 3079/2.9=1 QD2 LEU 86 - HA GLN 107 lone 4 98 - 4 - 3079/3.6=1 QD1 ILE 100 - HA ARG 408 lone 4 61 - 6 - 3484=1 QQG VAL 104 - HA ARG 108 lone 4 57 - 6 - 3597/3.8=3 QD2 LEU 86 - HA GLN 407 lone 4 98 - 4 - 3079/3.6=1 QD1 LEU 122 - HA GLN 107 lone 4 96 - 4 - QD1 LEU 122 - HA ALA 361 lone 4 90 - 4 - QQG VAL 104 - HA ARG 408 lone 4 57 - 6 - 3597/3.8=3 QG2 ILE 100 - HA GLN 107 lone 3 85 - 4 - QG1 VAL 77 - HA ALA 361 lone 3 71 - 5 - QG2 ILE 100 - HA GLN 407 lone 3 85 - 4 - QD1 LEU 122 - HA ALA 61 lone 3 90 - 4 - QG1 VAL 77 - HA ALA 61 lone 3 71 - 5 - QD2 LEU 122 - HA ALA 361 lone 3 88 - 3 - QG1 VAL 88 - HA ALA 361 lone 3 62 - 5 - 8199/2.1=1 QD1 LEU 122 - HA GLN 407 lone 3 96 - 3 - QG1 VAL 77 - HA GLN 407 lone 3 78 - 4 - QG1 VAL 88 - HA ALA 61 lone 3 62 - 5 - ~1606=1, 8199/2.1=1 QG1 VAL 77 - HA GLN 107 lone 3 78 - 4 - QD2 LEU 122 - HA ALA 61 lone 3 88 - 3 - QG1 VAL 88 - HA GLN 107 lone 3 68 - 4 - QG2 ILE 100 - HA ARG 108 lone 3 45 - 7 - QG1 VAL 88 - HA GLN 407 lone 3 68 - 4 - QG2 ILE 100 - HA ARG 408 lone 3 45 - 7 - QG2 ILE 100 - HA ALA 361 lone 3 78 - 4 - ~8143=2 QG2 ILE 100 - HA ALA 61 lone 3 78 - 4 - ~8143=2 ?HB3 LEU 73 - HA ARG 408 lone 2 60 - 4 - ?HB3 LEU 73 - HA ARG 108 lone 2 60 - 4 - ?HB3 LEU 73 - HA GLN 407 lone 2 100 - 2 - ?HB3 LEU 73 - HA GLN 107 lone 2 100 - 2 - QQG VAL 104 - HA ALA 361 lone 2 93 - 2 - QQG VAL 104 - HA ALA 61 lone 2 93 - 2 - QG1 VAL 88 - HA ARG 108 lone 1 34 - 4 - ~1246=1 QG1 VAL 88 - HA ARG 408 lone 1 34 - 4 - ~1246=1 QD2 LEU 86 - HA ALA 361 lone 1 93 - 1 - QD2 LEU 86 - HA ALA 61 lone 1 93 - 1 - ?HB3 LEU 73 - HA ALA 361 lone 1 95 - 1 - ?HB3 LEU 73 - HA ALA 61 lone 0 95 - 1 - Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 6 out of 16 assignments used, quality = 0.94: QD1 LEU 118 + QG GLN 407 OK 48 99 - 49 - 3935/2.1=10, 3936=9...(13) QD1 LEU 118 + QG GLN 107 OK 48 99 - 48 - 3935/2.1=10, 3936=9...(13) QD2 LEU 118 + QG GLN 407 OK 46 97 - 47 - 3933/2.1=9, 3934=9...(13) QD2 LEU 118 + QG GLN 107 OK 45 97 - 46 - 3933/2.1=9, 3934=9...(13) HB3 LEU 96 + QG GLN 107 OK 12 100 - 12 - 3.1/3619=6, 3615/2.1=1 HB3 LEU 96 + QG GLN 407 OK 12 100 - 12 - 3.1/3619=6, 3615/2.1=1 QG1 VAL 88 - QG GLN 107 lone 8 87 - 10 - ~1237=2, ~1241=2...(4) QG1 VAL 88 - QG GLN 407 lone 8 87 - 10 - ~1237=2, ~1241=2...(4) QG2 ILE 100 - QG GLN 107 lone 4 71 - 5 - QG2 ILE 100 - QG GLN 407 lone 3 71 - 5 - ?HB3 LEU 73 - QG GLN 407 lone 3 100 - 3 - ?HB3 LEU 73 - QG GLN 107 lone 3 100 - 3 - QG1 VAL 77 - QG GLN 107 lone 3 78 - 4 - QG1 VAL 77 - QG GLN 407 lone 3 78 - 4 - QD1 LEU 93 - QG GLN 107 lone 1 97 - 1 - QD1 LEU 93 - QG GLN 407 lone 1 97 - 1 - 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 - 11 - 3.1/3618=2, ~1748=1...(5) QD1 LEU 96 - QG GLN 407 poor 7 63 - 11 - 3.1/3618=2, ~1748=1...(5) ?HB3 LEU 73 - QG GLN 107 lone 1 72 - 2 - ?HB3 LEU 73 - QG GLN 407 lone 1 72 - 2 - Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 7 out of 24 assignments used, quality = 0.82: HD3 PRO 75 + HA ARG 408 OK 25 55 - 45 - 2690=10, 1.8/2691=9...(10) HD3 PRO 75 + HA ARG 108 OK 25 55 - 45 - 2690=9, 1.8/2691=9...(11) QD ARG 74 + HA ARG 108 OK 24 74 - 32 - ~1250=7, 2669/2.9=6...(9) QD ARG 74 + HA ARG 408 OK 22 74 - 30 - ~1250=7, 2669/2.9=6...(8) QD ARG 74 + HA GLN 407 OK 21 96 - 22 - 2658/2.5=6, 2669/3.6=5...(5) QD ARG 74 + HA GLN 107 OK 21 96 - 22 - 2658/2.5=6, 2669/3.6=5...(5) HD3 PRO 75 + HA GLN 107 OK 12 76 - 17 - 2690/4.8=4, 502/3.6=4...(4) HD3 PRO 75 - HA GLN 407 poor 10 76 - 13 - 502/3.6=4, 2690=2, 1.8/2691=2 HD3 PRO 75 - HA ALA 361 lone 6 83 - 7 - 2690=1, 1.8/2691=1 HD3 PRO 75 - HA ALA 61 lone 6 83 - 7 - 2690=1, 1.8/2691=1 HD2 ARG 44 - HA ARG 408 lone 4 63 - 6 - 2.9/3665=1 HD2 ARG 44 - HA ARG 108 lone 4 63 - 6 - 2.9/3665=1 HD2 ARG 44 - HA ALA 361 lone 3 92 - 4 - ~1597=2 HD2 ARG 44 - HA ALA 61 lone 3 92 - 4 - ~1597=2 QD ARG 74 - HA ALA 361 lone 2 100 - 2 - QD ARG 74 - HA ALA 61 lone 2 100 - 2 - QD ARG 124 - HA GLN 407 lone 1 69 - 2 - QD ARG 124 - HA GLN 107 lone 1 69 - 2 - HD2 ARG 44 - HA GLN 407 lone 1 85 - 2 - HD2 ARG 44 - HA GLN 107 lone 1 85 - 2 - QD ARG 124 - HA ARG 408 lone 1 49 - 2 - QD ARG 124 - HA ARG 108 lone 1 49 - 2 - QD ARG 124 - HA ALA 361 lone 1 76 - 1 - QD ARG 124 - HA ALA 61 lone 1 76 - 1 - 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 - 3.3=100 HE21 GLN 107 + QB GLN 107 OK 85 85 - 100 - 3.8=100 H GLN 107 + QB GLN 407 OK 59 100 - 59 - 1232/2.1=11, 491/3.9=10...(18) HE21 GLN 107 - QB GLN 407 OK 44 85 - 53 - 2.3/470=9, 3624/2.1=8...(14) H SER 111 - QB GLN 107 OK 10 95 - 11 - 487/4.0=2, 554/4.7=2, 554/2.5=1 H SER 111 - QB GLN 407 lone 9 95 - 10 - 487/3.9=2, 554/2.5=1 Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 6 out of 14 assignments used, quality = 0.71: HE21 GLN 71 + QB GLN 407 OK 22 95 - 23 - 3625/2.1=9, ~267=4...(7) HE21 GLN 71 + QB GLN 107 OK 21 95 - 23 - 3625/2.1=9, ~2620=4...(7) H LEU 118 + QB GLN 407 OK 19 89 - 22 - 4.8/3935=10, 4.8/3933=9...(5) H LEU 118 + QB GLN 107 OK 19 89 - 21 - 4.8/3935=9, 4.8/3933=9...(5) H GLN 82 + QB GLN 407 OK 16 100 - 16 - 3625/2.1=5, 4.2/470=2...(4) H GLN 82 + QB GLN 107 OK 16 100 - 16 - 3625/2.1=5, 4.2/470=2...(5) H GLU 114 - QB GLN 407 lone 6 81 - 8 - 563/3.3=3, ~3857=2 H GLU 114 - QB GLN 107 lone 6 81 - 8 - 563/3.3=2, ~3857=2 H ALA 43 - QB GLN 407 lone 5 99 - 5 - 696/2.1=2 H ALA 43 - QB GLN 107 lone 5 99 - 5 - 696/2.1=2 H GLU 85 - QB GLN 107 lone 4 78 - 5 - ~3041=2, 385/4.4=1 H GLU 85 - QB GLN 407 lone 4 78 - 5 - ~3041=2 H ALA 42 - QB GLN 407 lone 2 71 - 3 - H ALA 42 - QB GLN 107 lone 2 71 - 3 - 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 - 3.0=100 H GLN 107 + HA GLN 407 OK 51 100 - 52 - 525=9, 491/3.6=8...(20) HE21 GLN 107 - HA GLN 407 OK 36 85 - 43 - 2.3/1424=8, 508=6...(14) HE21 GLN 107 - HA GLN 107 OK 36 85 - 43 - 5.7=27, 1.7/504=7...(7) H GLN 107 - HA ARG 108 OK 24 60 - 41 - 491/2.9=16, 1233/4.7=10...(6) H GLN 107 - HA ARG 408 OK 20 60 - 34 - 491/2.9=10, 529/3.8=7...(8) H SER 111 - HA ARG 108 OK 11 53 - 21 - 553/4.8=6, 554=4...(6) H SER 111 - HA ARG 408 OK 11 53 - 21 - 553/4.8=6, 554=4...(6) HE21 GLN 107 - HA ARG 108 poor 9 45 - 19 - 3.8/468=5, 508/4.8=4...(7) HE21 GLN 107 - HA ARG 408 poor 8 45 - 19 - 2.3/1424=4, 487/2.9=3...(7) H SER 111 - HA GLN 107 lone 8 95 - 9 - 487/3.6=2, 554/4.8=1, 554=1 H SER 111 - HA GLN 407 lone 7 95 - 7 - 487/3.6=2, 554=1 H GLN 107 - HA ALA 61 lone 5 95 - 5 - H GLN 107 - HA ALA 361 lone 5 95 - 5 - H SER 111 - HA ALA 361 lone 4 88 - 5 - 1261/2.1=1 H SER 111 - HA ALA 61 lone 4 88 - 5 - 1261/2.1=1 HE21 GLN 107 - HA ALA 61 lone 2 78 - 3 - HE21 GLN 107 - HA ALA 361 lone 2 78 - 2 - 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 70 95 - 75 - 4.3=58, 1233/2.1=19...(9) HE21 GLN 107 + QG GLN 407 OK 52 97 - 54 - 1236=9, 511/2.3=8...(17) H GLN 107 + QG GLN 407 OK 48 95 - 52 - 1232=12, 1233/2.1=7...(18) H SER 111 - QG GLN 107 lone 4 81 - 5 - 487/4.3=1 H SER 111 - QG GLN 407 lone 4 81 - 5 - 487/4.5=1 Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A): 4 out of 10 assignments used, quality = 0.61: HE21 GLN 71 + QG GLN 107 OK 26 100 - 26 - 269=6, 6.7/3626=4...(10) HE21 GLN 71 + QG GLN 407 OK 26 100 - 26 - 269=6, 6.7/3626=4...(10) H GLN 82 + QG GLN 407 OK 16 87 - 18 - 3.2/308=3, 3622/2.1=2...(9) H GLN 82 + QG GLN 107 OK 16 87 - 18 - 3.2/308=3, 3622/2.1=2...(9) H ALA 43 - QG GLN 407 lone 3 98 - 4 - 696=1 H ALA 43 - QG GLN 107 lone 3 98 - 3 - 696=1 H GLU 85 - QG GLN 107 lone 3 100 - 3 - H GLU 85 - QG GLN 407 lone 3 100 - 3 - 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 = 0.23: H GLN 71 - QG GLN 107 OK 12 90 - 14 - 272=4, 6.7/3625=3...(5) H GLN 71 - QG GLN 407 OK 12 90 - 14 - 272=4, 6.7/3625=3...(5) H ARG 74 - QG GLN 107 lone 3 68 - 5 - 290/4.3=2, 4.6/3619=1 H ARG 74 - QG GLN 407 lone 3 68 - 5 - 290/4.5=2, 4.6/3619=1 H TYR 52 - QG GLN 107 lone 0 63 - 1 - H TYR 52 - QG GLN 407 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=15, 1.7/2353=13...(15) H LEU 122 - HG3 GLN 364 OK 12 92 - 13 - 3.0/2349=4, 1323/1.8=4...(5) H LEU 122 - HG3 GLN 64 OK 12 92 - 13 - 3.0/2349=4, 1323/1.8=3...(5) H PHE 47 - HG3 GLN 364 lone 3 97 - 3 - H PHE 47 - HG3 GLN 64 lone 3 97 - 3 - Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 12 assignments used, low quality = 0.00: H LEU 122 - HG3 GLN 364 poor 8 76 - 11 - 3.0/2349=4, 1323/1.8=3...(4) H LEU 122 - HG3 GLN 64 poor 8 76 - 11 - 3.0/2349=3, 1323/1.8=3...(4) HE21 GLN 59 - HG3 GLN 364 lone 8 100 - 8 - 829=3, 1.7/828=2 H GLY 57 - HG3 GLN 364 lone 8 99 - 8 - 4.4/2349=3, 823/3.0=2, 825/3.0=1 HE21 GLN 59 - HG3 GLN 64 lone 8 100 - 8 - 829=3, 1.7/828=2 H GLY 57 - HG3 GLN 64 lone 8 99 - 8 - 4.4/2349=3, 823/3.0=2, 825/3.0=1 H ALA 95 - HG3 GLN 64 lone 3 99 - 3 - ~8173=2 H ALA 95 - HG3 GLN 364 lone 2 99 - 3 - ~8173=2 HE21 GLN 101 - HG3 GLN 364 lone 2 100 - 2 - 1195=2 HE21 GLN 101 - HG3 GLN 64 lone 2 100 - 2 - 1195=2 H PHE 47 - HG3 GLN 364 lone 1 63 - 1 - H PHE 47 - HG3 GLN 64 lone 1 63 - 1 - Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 4 out of 20 assignments used, quality = 0.96: QG2 VAL 77 + QG ARG 408 OK 62 100 - 62 - 1733/2.5=13, 1729=12...(20) QG2 VAL 77 + QG ARG 108 OK 60 100 - 60 - 1733/2.5=13, 1729=12...(18) QG1 VAL 77 + QG ARG 408 OK 49 85 - 59 - 2.1/1729=9, ~1733=8...(20) QG1 VAL 77 + QG ARG 108 OK 48 85 - 57 - 2.1/1729=9, ~1733=8...(20) QG2 ILE 100 - QG ARG 408 OK 13 90 - 15 - 3639/2.5=2, 3.2/3632=2...(6) QG2 ILE 100 - QG ARG 108 OK 12 90 - 14 - 3639/2.5=2, 3.2/3632=1...(5) QD2 LEU 122 - QG ARG 408 OK 12 90 - 13 - 3079/4.2=1, 3645/2.5=1...(4) QD1 LEU 122 - QG ARG 408 OK 11 92 - 12 - 933/3.4=1, 3645/2.5=1 QD1 ILE 100 - QG ARG 408 OK 11 100 - 11 - 3484/3.4=2, 3639/2.5=1...(4) QD2 LEU 122 - QG ARG 108 OK 11 90 - 12 - 3079/4.2=1, 3645/2.5=1 QD1 LEU 122 - QG ARG 108 OK 10 92 - 11 - 933/3.3=1, 3645/2.5=1 QD1 ILE 100 - QG ARG 108 OK 10 100 - 10 - 3484/3.3=2, 3639/2.5=1...(4) QD2 LEU 86 - QG ARG 408 lone 9 99 - 9 - 3079/4.2=1 QD2 LEU 86 - QG ARG 108 lone 9 99 - 9 - 3079/4.2=1 QQG VAL 104 - QG ARG 408 lone 8 96 - 9 - 3597/4.5=3 QQG VAL 104 - QG ARG 108 lone 8 96 - 9 - 3597/4.4=4 ?HB3 LEU 73 - QG ARG 408 lone 6 100 - 6 - ?HB3 LEU 73 - QG ARG 108 lone 5 100 - 5 - QG1 VAL 88 - QG ARG 408 lone 4 76 - 5 - QG1 VAL 88 - QG ARG 108 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 61 100 - 61 - 1.8/3631=12, 3641/2.5=9...(20) HD3 ARG 70 - QG ARG 408 OK 24 89 - 27 - 2566=4, 1.8/2571=3...(10) HD3 ARG 70 - QG ARG 108 OK 23 89 - 26 - 2566=4, 1.8/2571=3...(10) 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 60 100 - 60 - 1.8/3630=10, 3642/2.5=9...(18) HB2 PHE 47 - QG ARG 408 lone 9 99 - 9 - 4.2/3650=3, 3642/2.5=1 HB2 PHE 47 - QG ARG 108 lone 9 99 - 9 - 4.2/3650=3, 3642/2.5=1 HB2 PHE 50 - QG ARG 408 lone 3 99 - 3 - HB2 PHE 50 - QG ARG 108 lone 3 99 - 3 - QD ARG 103 - QG ARG 408 lone 1 76 - 2 - QD ARG 103 - QG ARG 108 lone 1 76 - 2 - QD ARG 46 - QG ARG 408 lone 1 95 - 1 - QD ARG 46 - QG ARG 108 lone 1 95 - 1 - Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 6 out of 24 assignments used, quality = 0.88: HD2 PRO 75 + QG ARG 408 OK 53 99 - 54 - 2682=9, 4.8/3650=8...(11) HD2 PRO 75 + QG ARG 108 OK 51 99 - 52 - 2682=9, 4.8/3650=8...(11) HB3 SER 111 + QG ARG 408 OK 15 100 - 15 - 3638/2.5=3, 3637/2.5=2...(7) HA ILE 100 + QG ARG 408 OK 15 85 - 17 - 3638/2.5=4, 3637/2.5=3...(5) HB3 SER 111 + QG ARG 108 OK 14 100 - 14 - 3638/2.5=2, 3637/2.5=2...(7) HA ILE 100 + QG ARG 108 OK 14 85 - 16 - 3638/2.5=4, 3637/2.5=3...(5) QA GLY 121 - QG ARG 408 poor 9 92 - 10 - 2.5/1320=2, 3638/2.5=2...(5) QA GLY 121 - QG ARG 108 lone 9 92 - 9 - 2.5/1320=2, 3638/2.5=2...(5) HA GLN 71 - QG ARG 408 lone 7 95 - 8 - 3638/2.5=1, ~273=1, 3637/2.5=1 HA GLN 71 - QG ARG 108 lone 7 95 - 7 - 3638/2.5=1, ~273=1, 3637/2.5=1 HA PHE 92 - QG ARG 408 lone 5 100 - 5 - HB3 SER 79 - QG ARG 408 lone 5 100 - 5 - 3.6/1035=1 HB3 SER 79 - QG ARG 108 lone 5 100 - 5 - 3.6/1035=1 HA PHE 92 - QG ARG 108 lone 5 100 - 5 - HA PRO 112 - QG ARG 408 lone 4 96 - 5 - 500/4.2=1 HA PRO 112 - QG ARG 108 lone 4 96 - 4 - 500/4.2=1 HA ARG 46 - QG ARG 408 lone 3 97 - 4 - HA ARG 46 - QG ARG 108 lone 3 97 - 3 - HA GLN 105 - QG ARG 408 lone 3 87 - 3 - HA GLN 105 - QG ARG 108 lone 3 87 - 3 - HA GLN 91 - QG ARG 408 lone 2 78 - 3 - HA GLN 91 - QG ARG 108 lone 2 78 - 3 - 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): 2 out of 14 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 - 100 - 3.3=100 HA ARG 108 + QG ARG 408 OK 72 100 - 72 - 3.0/1286=10, 1277=9...(28) HA GLN 107 - QG ARG 408 OK 23 97 - 24 - 4.8/1277=4, 3.6/3649=3...(11) HA GLN 107 - QG ARG 108 OK 15 97 - 16 - ~468=3, 3635/2.5=2...(8) HB2 SER 111 - QG ARG 408 OK 12 99 - 12 - 1.8/3632=2, 3635/2.5=2...(5) HB2 SER 111 - QG ARG 108 OK 11 99 - 11 - 1.8/3632=2, 3635/2.5=2...(5) HA ARG 123 - QG ARG 408 lone 10 97 - 10 - 4047/4.2=1, 1232/2.5=1...(5) HA ARG 123 - QG ARG 108 lone 9 97 - 9 - 4047/4.2=1, 1232/2.5=1 HA LEU 122 - QG ARG 408 lone 8 99 - 8 - 3635/2.5=1 HA LEU 122 - QG ARG 108 lone 8 99 - 7 - HA ALA 61 - QG ARG 408 lone 6 100 - 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): 11 out of 60 assignments used, quality = 0.94: QG2 VAL 77 + HA ARG 408 OK 42 100 - 42 - 1729/3.4=7, 1733/5.3=6...(16) QG2 VAL 77 + HA ARG 108 OK 42 100 - 42 - 1729/3.3=7, 1733/5.2=6...(16) QG1 VAL 77 + HA ARG 408 OK 30 85 - 36 - ~1729=3, 3645/3.0=3...(16) QG1 VAL 77 + HA ARG 108 OK 30 85 - 36 - ~1729=3, 3629/3.3=3...(16) QD2 LEU 122 + HA ARG 108 OK 14 90 - 16 - 3079/2.9=2, 2.1/933=2...(5) QD2 LEU 122 + HA ARG 408 OK 14 90 - 16 - 3079/2.9=2, 2.1/933=2...(6) QD1 LEU 122 + HA ARG 408 OK 14 92 - 15 - 933=2, 2.1/934=2...(4) QD1 LEU 122 + HA ARG 108 OK 14 92 - 15 - 933=2, 2.1/934=2, 2.1/897=1 QQG VAL 104 + HA GLN 107 OK 11 54 - 20 - ~3588=4, 3584/3.0=4...(8) QD2 LEU 86 + HA ARG 108 OK 10 99 - 10 - 3079/2.9=2 QQG VAL 104 + HA GLN 407 OK 10 54 - 19 - ~3588=4, 3584/3.0=3...(8) QD1 ILE 100 - HA ARG 108 lone 10 100 - 10 - 3484=2 QD2 LEU 86 - HA ARG 408 lone 10 99 - 10 - 3079/2.9=2 QD1 ILE 100 - HA ARG 408 lone 9 100 - 9 - 3484=2 QG2 ILE 100 - HA ARG 108 lone 9 90 - 10 - 3.0/3484=2 QG2 ILE 100 - HA ARG 408 lone 9 90 - 10 - 3.0/3484=1 QQG VAL 104 - HA ARG 108 lone 8 96 - 8 - 3597/3.8=4 QQG VAL 104 - HA ARG 408 lone 8 96 - 8 - 3597/3.8=4 ?HB3 LEU 73 - HA ARG 408 lone 5 100 - 5 - ?HB3 LEU 73 - HA ARG 108 lone 5 100 - 5 - QG2 VAL 77 - HA GLN 407 lone 5 61 - 8 - 1738/3.6=3 QG2 VAL 77 - HA GLN 107 lone 5 61 - 8 - 1738/3.6=3 QD1 ILE 100 - HA ALA 361 lone 5 74 - 7 - ~8143=4, 3484=1 QG2 VAL 77 - HA ALA 361 lone 5 75 - 6 - 1737/3.0=2 QD1 ILE 100 - HA ALA 61 lone 5 74 - 6 - ~8143=4, 3484=1 QG1 VAL 88 - HA ARG 108 lone 5 76 - 6 - ~1246=1 QG2 VAL 77 - HA ALA 61 lone 5 75 - 6 - 1737/3.0=1 QG1 VAL 88 - HA ARG 408 lone 4 76 - 6 - ~1246=2 QD1 ILE 100 - HA GLN 107 lone 4 60 - 7 - 3484=1, 3484/4.8=1 QG1 VAL 77 - HA ALA 361 lone 4 57 - 7 - 2763/3.0=1 QG1 VAL 77 - HA ALA 61 lone 4 57 - 7 - 2763/3.0=1 QD1 ILE 100 - HA GLN 407 lone 4 60 - 6 - 3484=1 QG1 VAL 88 - HA ALA 361 lone 3 49 - 7 - 8199/2.1=2, ~1606=1...(4) QD1 LEU 122 - HA ALA 361 lone 3 63 - 5 - QG1 VAL 88 - HA ALA 61 lone 3 49 - 7 - ~1606=2, 8199/2.1=1...(4) QD1 LEU 122 - HA ALA 61 lone 3 63 - 5 - QD2 LEU 122 - HA GLN 107 lone 3 49 - 6 - 3079/3.6=1 QG2 ILE 100 - HA ALA 361 lone 3 62 - 5 - ~8143=3, 3.0/3484=1 QG2 ILE 100 - HA ALA 61 lone 3 62 - 5 - ~8143=3 QD2 LEU 86 - HA GLN 107 lone 3 59 - 5 - 3079/3.6=1, 3052/2.5=1 QD2 LEU 122 - HA ALA 361 lone 3 62 - 5 - QD2 LEU 122 - HA GLN 407 lone 3 49 - 6 - 3079/3.6=1 QD2 LEU 122 - HA ALA 61 lone 3 62 - 5 - QG2 ILE 100 - HA GLN 107 lone 3 49 - 6 - QD2 LEU 86 - HA GLN 407 lone 3 59 - 5 - 3079/3.6=1, 3052/2.5=1 QG2 ILE 100 - HA GLN 407 lone 3 49 - 6 - QD1 LEU 122 - HA GLN 107 lone 3 51 - 5 - QG1 VAL 77 - HA GLN 407 lone 3 45 - 6 - 2764/3.6=1 QG1 VAL 77 - HA GLN 107 lone 3 45 - 6 - 2764/3.6=1 QG1 VAL 88 - HA GLN 107 lone 2 39 - 6 - 1235/3.0=1 QG1 VAL 88 - HA GLN 407 lone 2 39 - 6 - 1235/3.0=1 QD1 LEU 122 - HA GLN 407 lone 2 51 - 4 - ?HB3 LEU 73 - HA GLN 407 lone 2 60 - 3 - ?HB3 LEU 73 - HA GLN 107 lone 2 60 - 3 - QQG VAL 104 - HA ALA 361 lone 2 67 - 3 - QQG VAL 104 - HA ALA 61 lone 2 67 - 2 - QD2 LEU 86 - HA ALA 361 lone 1 73 - 2 - QD2 LEU 86 - HA ALA 61 lone 1 73 - 2 - ?HB3 LEU 73 - HA ALA 361 lone 1 74 - 1 - ?HB3 LEU 73 - HA ALA 61 lone 1 74 - 1 - Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 5 out of 14 assignments used, quality = 0.92: HA ARG 108 + HD2 ARG 108 OK 70 100 - 70 - 5.2=40, 3.0/3642=16...(6) HA ARG 108 + HD2 ARG 408 OK 60 100 - 60 - 1273/1.8=10, 3.0/3642=9...(15) HA GLN 107 + HD2 ARG 408 OK 14 97 - 15 - 4.8/1274=4, 3633/2.5=2...(6) HA GLN 107 + HD2 ARG 108 OK 13 97 - 13 - 4.8/1274=4, 3636/1.8=2...(6) HB2 SER 111 + HD2 ARG 408 OK 10 99 - 11 - 1.8/3638=3, ~3637=2...(5) HB2 SER 111 - HD2 ARG 108 lone 10 99 - 10 - 1.8/3638=3, ~3637=2...(5) HA ARG 123 - HD2 ARG 408 lone 7 97 - 8 - 3636/1.8=1, 3633/2.5=1 HA ARG 123 - HD2 ARG 108 lone 7 97 - 7 - 3636/1.8=1 HA LEU 122 - HD2 ARG 408 lone 7 99 - 6 - HA LEU 122 - HD2 ARG 108 lone 6 99 - 6 - 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): 2 out of 14 assignments used, quality = 0.94: HA ARG 108 + HD3 ARG 108 OK 80 100 - 80 - 5.2=55, 3.0/3641=18...(8) HA ARG 108 + HD3 ARG 408 OK 69 100 - 69 - 1273=15, 3635/1.8=12...(16) HA GLN 107 - HD3 ARG 408 OK 19 97 - 19 - 4.8/1273=6, 3633/2.5=3...(7) HA GLN 107 - HD3 ARG 108 OK 17 97 - 18 - 4.8/1273=7, 3635/1.8=3...(6) HB2 SER 111 - HD3 ARG 408 OK 12 99 - 13 - 1.8/3637=3, ~3638=2...(5) HB2 SER 111 - HD3 ARG 108 OK 12 99 - 12 - 1.8/3637=3, ~3638=2...(5) HA ARG 123 - HD3 ARG 408 lone 9 97 - 9 - 3635/1.8=2, 3633/2.5=1...(5) HA ARG 123 - HD3 ARG 108 lone 8 97 - 8 - 3635/1.8=1, 3633/2.5=1 HA LEU 122 - HD3 ARG 408 lone 7 99 - 7 - 3635/1.8=1, 3633/2.5=1 HA LEU 122 - HD3 ARG 108 lone 7 99 - 7 - 3635/1.8=1, 3633/2.5=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): 6 out of 24 assignments used, quality = 0.71: HD2 PRO 75 + HD3 ARG 408 OK 31 100 - 31 - 3638/1.8=8, 4.8/3652=7...(6) HD2 PRO 75 + HD3 ARG 108 OK 30 100 - 30 - 3638/1.8=7, 4.8/3652=6...(6) HA ILE 100 + HD3 ARG 408 OK 14 95 - 15 - 3638/1.8=4, ~3657=2...(5) HA ILE 100 + HD3 ARG 108 OK 13 95 - 14 - 3638/1.8=4, ~3657=2...(5) HB3 SER 111 + HD3 ARG 408 OK 11 100 - 11 - 3638/1.8=3, 3632/2.5=2...(4) HB3 SER 111 + HD3 ARG 108 OK 10 100 - 10 - 3638/1.8=3, 3632/2.5=2...(4) QA GLY 121 - HD3 ARG 408 lone 7 81 - 8 - 3638/1.8=2, 2.5/3653=2...(5) QA GLY 121 - HD3 ARG 108 lone 6 81 - 8 - 3638/1.8=2, 2.5/3653=2...(5) HA GLN 71 - HD3 ARG 408 lone 6 85 - 7 - 2.9/273=2, 3638/1.8=2 HA GLN 71 - HD3 ARG 108 lone 5 85 - 6 - 2.9/273=2, 3638/1.8=2 HA PHE 92 - HD3 ARG 408 lone 4 100 - 4 - 3638/1.8=1 HA PHE 92 - HD3 ARG 108 lone 4 100 - 4 - HA PRO 112 - HD3 ARG 408 lone 3 87 - 3 - HB3 SER 79 - HD3 ARG 408 lone 3 100 - 3 - HB3 SER 79 - HD3 ARG 108 lone 3 100 - 3 - HA PRO 112 - HD3 ARG 108 lone 3 87 - 3 - HA ARG 46 - HD3 ARG 408 lone 2 89 - 3 - 3638/1.8=1 HA ARG 46 - HD3 ARG 108 lone 2 89 - 3 - HA GLN 105 - HD3 ARG 408 lone 2 73 - 3 - HA GLN 105 - HD3 ARG 108 lone 2 73 - 3 - HA GLN 91 - HD3 ARG 408 lone 1 63 - 2 - HA GLN 91 - HD3 ARG 108 lone 1 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): 4 out of 24 assignments used, quality = 0.53: HD2 PRO 75 + HD2 ARG 408 OK 23 100 - 23 - 3637/1.8=6, 3632/2.5=5...(6) HD2 PRO 75 + HD2 ARG 108 OK 22 100 - 22 - 3637/1.8=5, 3632/2.5=5...(6) HA ILE 100 + HD2 ARG 408 OK 12 95 - 12 - 3.0/3657=3, 3637/1.8=3...(6) HA ILE 100 + HD2 ARG 108 OK 11 95 - 12 - 3.0/3657=2, 3637/1.8=2...(6) HB3 SER 111 - HD2 ARG 408 lone 8 100 - 8 - 3637/1.8=2, 1.8/3635=2 HB3 SER 111 - HD2 ARG 108 lone 8 100 - 8 - 3637/1.8=2, 1.8/3635=1 QA GLY 121 - HD2 ARG 408 lone 5 81 - 6 - 2.5/3656=1, 3637/1.8=1 QA GLY 121 - HD2 ARG 108 lone 5 81 - 6 - 2.5/3656=1, 3637/1.8=1 HA GLN 71 - HD2 ARG 408 lone 5 85 - 6 - 3.6/3657=1, ~273=1, 3637/1.8=1 HA GLN 71 - HD2 ARG 108 lone 5 85 - 5 - 3.6/3657=1 HA ARG 46 - HD2 ARG 408 lone 3 89 - 3 - 3.6/674=1 HA PHE 92 - HD2 ARG 408 lone 3 100 - 3 - HA PHE 92 - HD2 ARG 108 lone 3 100 - 3 - HA ARG 46 - HD2 ARG 108 lone 3 89 - 3 - 3.6/674=1 HB3 SER 79 - HD2 ARG 408 lone 2 100 - 2 - HA PRO 112 - HD2 ARG 408 lone 2 87 - 2 - HB3 SER 79 - HD2 ARG 108 lone 2 100 - 2 - HA PRO 112 - HD2 ARG 108 lone 2 87 - 2 - HA GLN 105 - HD2 ARG 408 lone 1 73 - 2 - HA GLN 105 - HD2 ARG 108 lone 1 73 - 2 - HA GLN 91 - HD2 ARG 408 lone 1 63 - 1 - HA GLN 91 - HD2 ARG 108 lone 1 63 - 1 - QA GLY 127 - HD2 ARG 408 lone 0 57 - 1 - QA GLY 127 - HD2 ARG 108 lone 0 57 - 0 - Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 4 out of 20 assignments used, quality = 0.80: QG2 VAL 77 + HD2 ARG 408 OK 38 100 - 38 - 1733/1.8=11, 1734=8...(9) QG2 VAL 77 + HD2 ARG 108 OK 37 100 - 37 - 1733/1.8=11, 1734=8...(10) QG1 VAL 77 + HD2 ARG 408 OK 28 85 - 33 - 2.1/1734=7, ~1733=7...(10) QG1 VAL 77 + HD2 ARG 108 OK 28 85 - 33 - 2.1/1734=7, ~1733=7...(10) QG2 ILE 100 - HD2 ARG 408 lone 9 90 - 10 - 3.2/3638=2, 4.0/3657=2 QG2 ILE 100 - HD2 ARG 108 lone 8 90 - 9 - 3.2/3638=2, 4.0/3657=2 QD1 ILE 100 - HD2 ARG 408 lone 8 100 - 8 - 4.2/3638=1, 5.0/3657=1 QD1 ILE 100 - HD2 ARG 108 lone 7 100 - 7 - 4.2/3638=1, 5.0/3657=1 QD2 LEU 122 - HD2 ARG 408 lone 5 90 - 6 - QD1 LEU 122 - HD2 ARG 408 lone 5 92 - 6 - QD2 LEU 122 - HD2 ARG 108 lone 5 90 - 6 - QD1 LEU 122 - HD2 ARG 108 lone 5 92 - 5 - QD2 LEU 86 - HD2 ARG 408 lone 4 99 - 4 - QD2 LEU 86 - HD2 ARG 108 lone 4 99 - 4 - QQG VAL 104 - HD2 ARG 408 lone 4 96 - 4 - QQG VAL 104 - HD2 ARG 108 lone 4 96 - 4 - ?HB3 LEU 73 - HD2 ARG 408 lone 3 100 - 3 - ?HB3 LEU 73 - HD2 ARG 108 lone 3 100 - 3 - QG1 VAL 88 - HD2 ARG 408 lone 2 76 - 3 - QG1 VAL 88 - HD2 ARG 108 lone 2 76 - 3 - Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 6 out of 20 assignments used, quality = 0.93: QG2 VAL 77 + HD3 ARG 408 OK 51 100 - 51 - 1733=18, 1734/1.8=11...(11) QG2 VAL 77 + HD3 ARG 108 OK 50 100 - 50 - 1733=18, 1734/1.8=11...(10) QG1 VAL 77 + HD3 ARG 408 OK 41 85 - 48 - 2.1/1733=14, 8201=8...(12) QG1 VAL 77 + HD3 ARG 108 OK 40 85 - 47 - 2.1/1733=13, 8201=8...(12) QG2 ILE 100 + HD3 ARG 408 OK 12 90 - 13 - 3.2/3637=2, 3639/1.8=2...(5) QG2 ILE 100 + HD3 ARG 108 OK 11 90 - 12 - 3.2/3637=2, 3639/1.8=2...(5) QD1 ILE 100 - HD3 ARG 408 lone 9 100 - 9 - 4.2/3637=2, 3639/1.8=2 QD1 ILE 100 - HD3 ARG 108 lone 9 100 - 9 - 4.2/3637=2, 3639/1.8=1 QD1 LEU 122 - HD3 ARG 408 lone 7 92 - 7 - 3639/1.8=1 QD2 LEU 122 - HD3 ARG 408 lone 7 90 - 7 - 3639/1.8=1 QD1 LEU 122 - HD3 ARG 108 lone 7 92 - 7 - 3639/1.8=1 QD2 LEU 122 - HD3 ARG 108 lone 6 90 - 7 - 3639/1.8=1 QD2 LEU 86 - HD3 ARG 408 lone 5 99 - 5 - QQG VAL 104 - HD3 ARG 408 lone 5 96 - 5 - QD2 LEU 86 - HD3 ARG 108 lone 5 99 - 5 - QQG VAL 104 - HD3 ARG 108 lone 5 96 - 5 - ?HB3 LEU 73 - HD3 ARG 408 lone 4 100 - 4 - ?HB3 LEU 73 - HD3 ARG 108 lone 4 100 - 4 - QG1 VAL 88 - HD3 ARG 408 lone 4 76 - 5 - QG1 VAL 88 - HD3 ARG 108 lone 3 76 - 4 - Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 2 out of 4 assignments used, quality = 0.98: HD3 ARG 108 + HB3 ARG 108 OK 95 100 - 95 - 3.9=90, 1.8/3642=20...(7) HD3 ARG 108 + HB3 ARG 408 OK 55 100 - 55 - 1.8/3642=12, 2.5/1286=10...(12) HD3 ARG 70 - HB3 ARG 408 OK 17 89 - 19 - 3630/2.5=4, 1273/3.0=2...(7) HD3 ARG 70 - HB3 ARG 108 OK 17 89 - 19 - 3630/2.5=4, 1273/3.0=2...(7) Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.76 A): 2 out of 10 assignments used, quality = 0.97: HD2 ARG 108 + HB3 ARG 108 OK 94 100 - 94 - 3.9=90, 1.8/3641=19...(7) HD2 ARG 108 + HB3 ARG 408 OK 54 100 - 54 - 1.8/3641=11, 2.5/1286=10...(12) HB2 PHE 47 - HB3 ARG 408 lone 8 99 - 8 - 4.2/3658=3, 3631/2.5=2 HB2 PHE 47 - HB3 ARG 108 lone 8 99 - 8 - 4.2/3658=2, 3631/2.5=2 HB2 PHE 50 - HB3 ARG 108 lone 2 99 - 2 - HB2 PHE 50 - HB3 ARG 408 lone 2 99 - 2 - QD ARG 103 - HB3 ARG 408 lone 1 76 - 1 - QD ARG 103 - HB3 ARG 108 lone 1 76 - 1 - QD ARG 46 - HB3 ARG 408 lone 1 95 - 1 - QD ARG 46 - HB3 ARG 108 lone 1 95 - 1 - Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 3 out of 8 assignments used, quality = 0.97: HD3 ARG 108 + HB2 ARG 108 OK 82 100 - 82 - 3.9=71, 1.8/3644=16...(6) HD3 ARG 70 + HG2 ARG 70 OK 64 64 - 100 - 3.0=100 HD3 ARG 108 + HB2 ARG 408 OK 48 100 - 48 - 1.8/3644=9, 3630/2.5=8...(12) HD3 ARG 70 - HG2 ARG 370 OK 44 64 - 68 - 2566/1.8=9, 2568=8...(27) HD3 ARG 70 - HB2 ARG 408 OK 16 89 - 18 - 3630/2.5=3, 1273/3.0=2...(6) HD3 ARG 70 - HB2 ARG 108 OK 16 89 - 18 - 3630/2.5=3, 1273/3.0=2...(6) HD3 ARG 108 - HG2 ARG 370 OK 11 79 - 14 - 1.8/3644=2, 2.5/1285=2...(4) HD3 ARG 108 - HG2 ARG 70 OK 11 79 - 14 - 1.8/3644=2, 2.5/1285=2...(4) Peak 3644 from c13no.peaks (3.27, 1.76, 28.93 ppm; 3.63 A): 2 out of 20 assignments used, quality = 0.94: HD2 ARG 108 + HB2 ARG 108 OK 88 100 - 88 - 3.9=81, ~3641=12...(6) HD2 ARG 108 + HB2 ARG 408 OK 50 100 - 50 - 3631/2.5=10, 3635/3.0=7...(12) HD2 ARG 108 - HG2 ARG 370 OK 11 79 - 14 - 2.5/1285=2, 1.8/3643=1...(7) HD2 ARG 108 - HG2 ARG 70 OK 11 79 - 14 - 2.5/1285=2, 1.8/3643=1...(7) HB2 PHE 47 - HB2 ARG 408 lone 5 100 - 5 - 3631/2.5=2, 4.2/3659=1 HB2 PHE 47 - HB2 ARG 108 lone 5 100 - 5 - 3631/2.5=1, 4.2/3659=1 HB2 PHE 50 - HB2 ARG 108 lone 2 93 - 2 - HB2 PHE 50 - HB2 ARG 408 lone 2 93 - 2 - QD ARG 103 - HG2 ARG 370 lone 2 41 - 5 - QD ARG 103 - HG2 ARG 70 lone 2 41 - 5 - QD ARG 46 - HB2 ARG 408 lone 1 85 - 1 - QD ARG 46 - HB2 ARG 108 lone 1 85 - 1 - HB2 PHE 47 - HG2 ARG 370 lone 1 79 - 1 - HB2 PHE 47 - HG2 ARG 70 lone 1 79 - 1 - QD ARG 103 - HB2 ARG 408 lone 1 60 - 1 - QD ARG 103 - HB2 ARG 108 lone 1 60 - 1 - QD ARG 46 - HG2 ARG 70 lone 1 61 - 1 - QD ARG 46 - HG2 ARG 370 lone 1 61 - 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): 5 out of 20 assignments used, quality = 0.86: QG2 VAL 77 + HB3 ARG 408 OK 44 100 - 44 - 1733/3.7=10, 1729/2.5=9...(13) QG2 VAL 77 + HB3 ARG 108 OK 42 100 - 42 - 1733/3.9=9, 1729/2.5=8...(11) QG1 VAL 77 + HB3 ARG 408 OK 32 85 - 38 - 8201/3.7=5, ~1729=5...(14) QG1 VAL 77 + HB3 ARG 108 OK 31 85 - 37 - ~1729=5, 8201/3.9=5...(14) QD2 LEU 122 + HB3 ARG 408 OK 10 90 - 11 - 3079/3.9=1, 934/3.0=1 QD2 LEU 122 - HB3 ARG 108 poor 10 90 - 10 - 3079/4.0=1, 934/3.0=1 QD1 LEU 122 - HB3 ARG 408 lone 9 92 - 10 - 933/3.0=1 QD1 LEU 122 - HB3 ARG 108 lone 9 92 - 9 - 933/3.0=1 QG2 ILE 100 - HB3 ARG 408 lone 8 90 - 9 - 3639/3.7=1, 3629/2.5=1 QG2 ILE 100 - HB3 ARG 108 lone 8 90 - 8 - 3639/3.9=1, 3629/2.5=1 QD2 LEU 86 - HB3 ARG 408 lone 8 99 - 8 - 3079/3.9=1 QD1 ILE 100 - HB3 ARG 408 lone 7 100 - 7 - 3484/3.0=2, 3639/3.7=1 QD2 LEU 86 - HB3 ARG 108 lone 7 99 - 7 - 3079/4.0=1 QD1 ILE 100 - HB3 ARG 108 lone 7 100 - 7 - 3484/3.0=2 QQG VAL 104 - HB3 ARG 408 lone 6 96 - 6 - 3597/4.8=3 QQG VAL 104 - HB3 ARG 108 lone 6 96 - 6 - 3597/4.8=3 ?HB3 LEU 73 - HB3 ARG 408 lone 5 100 - 5 - ?HB3 LEU 73 - HB3 ARG 108 lone 5 100 - 5 - QG1 VAL 88 - HB3 ARG 408 lone 4 76 - 5 - QG1 VAL 88 - HB3 ARG 108 lone 4 76 - 5 - 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 408 OK 47 100 - 47 - 1733/3.7=9, 1729/2.5=8...(14) QG2 VAL 77 + HB2 ARG 108 OK 45 100 - 45 - 1733/3.9=9, 1729/2.5=8...(13) QG1 VAL 77 + HB2 ARG 408 OK 38 96 - 40 - 8201/3.7=5, 2.1/1730=5...(16) QG1 VAL 77 + HB2 ARG 108 OK 37 96 - 39 - 8201/3.9=5, 2.1/1730=5...(15) QG2 ILE 100 - HB2 ARG 408 lone 9 98 - 9 - 3645/1.8=1, 3639/3.7=1 QD2 LEU 86 - HB2 ARG 408 lone 8 100 - 8 - 3079/3.9=1 QG2 VAL 77 - HG2 ARG 370 poor 8 78 - 10 - 1729/1.8=2, 1733/3.0=2, 1730=1 QG2 ILE 100 - HB2 ARG 108 lone 8 98 - 8 - 3645/1.8=1 QD2 LEU 122 - HB2 ARG 408 poor 8 76 - 11 - 3645/1.8=1, 3079/3.9=1 QG2 VAL 77 - HG2 ARG 70 poor 8 78 - 10 - 1729/1.8=2, 1733/3.0=2, 1730=1 QD2 LEU 86 - HB2 ARG 108 lone 8 100 - 8 - 3079/4.0=1 QD2 LEU 122 - HB2 ARG 108 lone 8 76 - 10 - 3645/1.8=1, 3079/4.0=1 QD1 LEU 122 - HB2 ARG 408 lone 7 78 - 9 - 3645/1.8=1, 933/3.0=1 QD1 ILE 100 - HB2 ARG 408 lone 7 97 - 7 - 3484/3.0=1 QD1 LEU 122 - HB2 ARG 108 lone 7 78 - 9 - 3645/1.8=1 QD1 ILE 100 - HB2 ARG 108 lone 7 97 - 7 - 3484/3.0=1 QG1 VAL 77 - HG2 ARG 370 lone 6 72 - 8 - 2.1/1730=1, ~1729=1 QD2 LEU 118 - HB2 ARG 408 lone 6 73 - 8 - 3939/4.8=4, 3670/4.8=1 QG1 VAL 77 - HG2 ARG 70 lone 6 72 - 8 - 2.1/1730=1, ~1729=1 QD2 LEU 118 - HB2 ARG 108 lone 6 73 - 8 - 3939/4.8=4, 3670/4.8=1 ?HB3 LEU 73 - HB2 ARG 408 lone 6 100 - 5 - ?HB3 LEU 73 - HB2 ARG 108 lone 5 100 - 5 - QQG VAL 104 - HB2 ARG 408 lone 5 85 - 6 - 3597/4.8=2 QQG VAL 104 - HB2 ARG 108 lone 5 85 - 6 - 3597/4.8=2 QG2 ILE 100 - HG2 ARG 370 lone 4 75 - 5 - QG2 ILE 100 - HG2 ARG 70 lone 4 75 - 5 - QG1 VAL 88 - HB2 ARG 408 lone 4 90 - 4 - QG1 VAL 88 - HB2 ARG 108 lone 4 90 - 4 - QQG VAL 104 - HG2 ARG 370 lone 3 61 - 5 - QQG VAL 104 - HG2 ARG 70 lone 3 61 - 5 - HB3 LEU 96 - HG2 ARG 370 lone 3 41 - 7 - HB3 LEU 96 - HG2 ARG 70 lone 3 41 - 7 - QD2 LEU 86 - HG2 ARG 70 lone 2 79 - 3 - QD2 LEU 86 - HG2 ARG 370 lone 2 79 - 3 - QD1 ILE 100 - HG2 ARG 70 lone 2 73 - 3 - QD1 ILE 100 - HG2 ARG 370 lone 2 73 - 3 - QD2 LEU 118 - HG2 ARG 370 lone 2 51 - 3 - 3939/3.9=2 QD2 LEU 118 - HG2 ARG 70 lone 2 51 - 3 - 3939/3.8=2 HB3 LEU 96 - HB2 ARG 408 lone 1 60 - 2 - HB3 LEU 96 - HB2 ARG 108 lone 1 60 - 2 - QG1 VAL 88 - HG2 ARG 370 lone 1 66 - 2 - QG1 VAL 88 - HG2 ARG 70 lone 1 66 - 2 - QD1 LEU 122 - HG2 ARG 370 lone 1 55 - 2 - QD1 LEU 122 - HG2 ARG 70 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 0 78 - 1 - ?HB3 LEU 73 - HG2 ARG 70 lone 0 78 - 1 - Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 2 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 68 100 - 68 - 3.3/1286=11, 1275=10...(21) HA GLN 107 - HB3 ARG 408 OK 24 97 - 26 - 4.8/1275=5, 3633/2.5=3...(11) HA GLN 107 - HB3 ARG 108 OK 19 97 - 20 - ~468=4, 3633/2.5=2...(10) HA ARG 123 - HB3 ARG 408 OK 11 97 - 11 - 4047/3.9=2, 1232/1.8=2...(5) HB2 SER 111 - HB3 ARG 408 poor 10 99 - 10 - 3633/2.5=2, ~3632=2...(6) HA ARG 123 - HB3 ARG 108 lone 10 97 - 10 - 4047/4.0=2, 1232/1.8=2...(4) HB2 SER 111 - HB3 ARG 108 lone 9 99 - 9 - 3633/2.5=2, ~3632=1...(6) HA LEU 122 - HB3 ARG 408 lone 9 99 - 9 - 3.9/3645=1, 3633/2.5=1 HA LEU 122 - HB3 ARG 108 lone 8 99 - 8 - 3.9/3645=1, 3633/2.5=1 HA ALA 61 - HB3 ARG 408 lone 7 100 - 7 - HA ALA 61 - HB3 ARG 108 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): 2 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 - 3633/2.5=9, 3647/1.8=9...(22) HA GLN 107 - HB2 ARG 408 OK 23 97 - 24 - 3647/1.8=3, 3633/2.5=3...(10) HA ARG 108 - HG2 ARG 70 OK 21 79 - 26 - 1273/3.0=3, 1277/1.8=3...(12) HA ARG 108 - HG2 ARG 370 OK 21 79 - 26 - 1273/3.0=3, 1277/1.8=3...(12) HA GLN 107 - HB2 ARG 108 OK 18 97 - 18 - ~468=4, 3647/1.8=2...(9) HB2 SER 111 - HB2 ARG 408 OK 11 99 - 11 - 3.8/1262=2, 3633/2.5=2...(7) HA ARG 123 - HB2 ARG 408 OK 11 97 - 11 - 4047/3.9=2, 1232=2...(5) HB2 SER 111 - HB2 ARG 108 OK 10 99 - 10 - 3.8/1262=2, 3633/2.5=1...(7) HA ARG 123 - HB2 ARG 108 OK 10 97 - 10 - 4047/4.0=2, 1232=1...(4) HA LEU 122 - HB2 ARG 408 lone 8 99 - 8 - 3647/1.8=1, 3633/2.5=1 HA LEU 122 - HB2 ARG 108 lone 7 99 - 7 - 3647/1.8=1, 3633/2.5=1 HA ALA 61 - HB2 ARG 408 lone 7 100 - 6 - HA ALA 61 - HB2 ARG 108 lone 6 100 - 6 - HA GLN 107 - HG2 ARG 70 lone 4 73 - 6 - ~530=2 HA GLN 107 - HG2 ARG 370 lone 4 73 - 6 - ~530=2 HA ARG 123 - HG2 ARG 70 lone 2 74 - 2 - HA ARG 123 - HG2 ARG 370 lone 2 74 - 2 - HB2 SER 111 - HG2 ARG 370 lone 1 77 - 2 - HB2 SER 111 - HG2 ARG 70 lone 1 77 - 2 - HA ALA 61 - HG2 ARG 370 lone 1 79 - 2 - HA ALA 61 - HG2 ARG 70 lone 1 79 - 2 - HB THR 56 - HG2 ARG 370 lone 1 47 - 2 - HB THR 56 - HG2 ARG 70 lone 1 47 - 2 - HB THR 56 - HB2 ARG 408 lone 1 68 - 1 - HB THR 56 - HB2 ARG 108 lone 1 68 - 1 - HA LEU 122 - HG2 ARG 70 lone 1 77 - 1 - HA LEU 122 - HG2 ARG 370 lone 1 77 - 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 - 4.2=100 H ARG 108 + QG ARG 408 OK 72 99 - 73 - 4.0/1286=12, 2.9/3633=11...(18) H ARG 78 - QG ARG 408 OK 44 90 - 49 - 4.3/1729=9, 4.5/2776=7...(19) H ARG 78 - QG ARG 108 OK 43 90 - 48 - 4.3/1729=9, 4.5/2776=7...(19) H LEU 73 - QG ARG 408 OK 31 85 - 37 - 4.6/3650=12, 318/3.4=8...(7) H LEU 73 - QG ARG 108 OK 29 85 - 35 - 4.6/3650=12, 318/3.3=7...(7) H CYS 49 - QG ARG 408 OK 10 89 - 11 - 4.6/3650=5, 4.0/1285=1 H ARG 124 - QG ARG 408 OK 10 98 - 10 - 1339/2.5=2, 3.6/3633=1 H CYS 49 - QG ARG 108 poor 10 89 - 11 - 4.6/3650=4, 4.0/1285=1 H ARG 124 - QG ARG 108 lone 9 98 - 9 - 1339/2.5=2, 3.6/3633=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 - 997=10, 3652/2.5=10...(13) H ARG 74 + QG ARG 108 OK 53 100 - 53 - 997=9, 3652/2.5=9...(11) H ARG 48 + QG ARG 408 OK 22 85 - 26 - 3655/2.5=5, 147/3.4=5...(8) H ARG 48 + QG ARG 108 OK 20 85 - 24 - 147/3.3=5, 3655/2.5=5...(7) Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 4 out of 4 assignments used, quality = 0.83: H ARG 74 + HD3 ARG 408 OK 52 99 - 53 - 3650/2.5=14, 3655/1.8=13...(13) H ARG 74 + HD3 ARG 108 OK 50 99 - 51 - 3650/2.5=13, 3655/1.8=13...(13) H ARG 48 + HD3 ARG 408 OK 16 63 - 25 - 3655/1.8=7, 3650/2.5=6...(6) H ARG 48 + HD3 ARG 108 OK 15 63 - 24 - 3655/1.8=7, 3650/2.5=5...(5) Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 4 out of 12 assignments used, quality = 0.68: H LEU 73 + HD3 ARG 408 OK 33 99 - 34 - 4.6/3652=11, 3656/1.8=10...(6) H LEU 73 + HD3 ARG 108 OK 32 99 - 33 - 4.6/3652=10, 3656/1.8=10...(7) H ARG 70 + HD3 ARG 408 OK 16 76 - 21 - 3656/1.8=4, 988=2...(9) H ARG 70 + HD3 ARG 108 OK 16 76 - 21 - 3656/1.8=4, 988=2...(9) H GLY 121 - HD3 ARG 408 poor 10 85 - 11 - 3656/1.8=3, 1320/2.5=2...(5) H GLY 121 - HD3 ARG 108 poor 9 85 - 11 - 3656/1.8=3, 1320/2.5=2...(4) H ARG 124 - HD3 ARG 408 lone 7 89 - 7 - 3656/1.8=2, 3.6/3636=1 H ARG 124 - HD3 ARG 108 lone 6 89 - 7 - 3656/1.8=2, 3.6/3636=1 H VAL 104 - HD3 ARG 408 lone 6 85 - 7 - 3656/1.8=2 H VAL 104 - HD3 ARG 108 lone 6 85 - 7 - 3656/1.8=2 H GLU 41 - HD3 ARG 408 lone 1 78 - 2 - H GLU 41 - HD3 ARG 108 lone 1 78 - 1 - Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 8 out of 12 assignments used, quality = 0.74: QE PHE 47 + HD3 ARG 408 OK 17 93 - 19 - 3657/1.8=7, 92/5.3=4...(4) QE PHE 47 + HD3 ARG 108 OK 17 93 - 19 - 3657/1.8=7, 92/5.2=4...(4) HH2 TRP 72 + HD3 ARG 408 OK 17 92 - 18 - 2.4/213=6, 4.3/123=3...(6) HZ2 TRP 72 + HD3 ARG 408 OK 15 87 - 18 - 4.3/213=4, 3657/1.8=3...(5) HH2 TRP 72 + HD3 ARG 108 OK 15 92 - 17 - 2.4/213=5, 4.3/123=3...(6) H ILE 100 + HD3 ARG 408 OK 14 81 - 18 - 3657/1.8=4, 3.0/3637=4...(7) HZ2 TRP 72 + HD3 ARG 108 OK 14 87 - 16 - 4.3/213=4, 3657/1.8=3...(5) H ILE 100 + HD3 ARG 108 OK 14 81 - 17 - 3657/1.8=4, 3.0/3637=4...(7) H ARG 103 - HD3 ARG 408 lone 3 68 - 5 - 3657/1.8=2, 4.6/3653=1 H ARG 103 - HD3 ARG 108 lone 3 68 - 5 - 3657/1.8=1, 4.6/3653=1 H GLU 67 - HD3 ARG 408 lone 3 100 - 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 = 0.86: H ARG 74 + HD2 ARG 408 OK 51 100 - 51 - 3650/2.5=14, 3652/1.8=13...(13) H ARG 74 + HD2 ARG 108 OK 49 100 - 49 - 3650/2.5=13, 3652/1.8=13...(12) H ARG 48 + HD2 ARG 408 OK 27 85 - 32 - 3650/2.5=5, 742=5...(11) H ARG 48 + HD2 ARG 108 OK 26 85 - 30 - 742=5, 3650/2.5=5...(11) Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 4 out of 12 assignments used, quality = 0.60: H LEU 73 + HD2 ARG 408 OK 29 99 - 30 - 4.6/3655=9, 3653/1.8=8...(6) H LEU 73 + HD2 ARG 108 OK 28 99 - 29 - 4.6/3655=8, 3653/1.8=8...(6) H ARG 70 + HD2 ARG 408 OK 11 76 - 15 - 3653/1.8=4, ~213=2...(6) H ARG 70 + HD2 ARG 108 OK 11 76 - 15 - 3653/1.8=4, ~213=2...(6) H GLY 121 - HD2 ARG 408 lone 8 85 - 10 - 3653/1.8=2, 1320/2.5=2...(4) H GLY 121 - HD2 ARG 108 lone 8 85 - 10 - 3653/1.8=2, 1320/2.5=2...(4) H VAL 104 - HD2 ARG 408 lone 6 85 - 7 - 3653/1.8=1, 4.6/3657=1 H ARG 124 - HD2 ARG 408 lone 6 89 - 7 - 3653/1.8=2, 3.6/3635=1 H VAL 104 - HD2 ARG 108 lone 6 85 - 7 - 3653/1.8=1, 4.6/3657=1 H ARG 124 - HD2 ARG 108 lone 6 89 - 6 - 3653/1.8=2, 3.6/3635=1 H GLU 41 - HD2 ARG 408 lone 1 78 - 1 - H GLU 41 - HD2 ARG 108 lone 1 78 - 1 - Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 4 out of 12 assignments used, quality = 0.49: QE PHE 47 + HD2 ARG 408 OK 19 100 - 19 - 309=4, 92/5.3=3...(6) QE PHE 47 + HD2 ARG 108 OK 18 100 - 18 - 309=4, 92/5.2=3...(6) H ILE 100 + HD2 ARG 408 OK 12 100 - 12 - 3.0/3638=4, 3654/1.8=2...(5) H ILE 100 + HD2 ARG 108 OK 12 100 - 12 - 3.0/3638=3, 3654/1.8=2...(5) HZ2 TRP 72 - HD2 ARG 408 lone 8 100 - 8 - 3654/1.8=2, ~3654=2 HZ2 TRP 72 - HD2 ARG 108 lone 7 100 - 7 - 3654/1.8=2, ~3654=2 H TRP 72 - HD2 ARG 408 lone 7 83 - 9 - 4.7/3656=5, 3.6/3638=1 H TRP 72 - HD2 ARG 108 lone 7 83 - 8 - 4.7/3656=5, 3.6/3638=1 H ARG 103 - HD2 ARG 408 lone 4 98 - 4 - 4.6/3656=1 H ARG 103 - HD2 ARG 108 lone 4 98 - 4 - H GLU 67 - HD2 ARG 408 lone 1 78 - 2 - H GLU 67 - HD2 ARG 108 lone 1 78 - 2 - Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 4 out of 4 assignments used, quality = 0.87: H ARG 74 + HB3 ARG 408 OK 54 100 - 54 - 3650/2.5=16, 312/3.0=13...(10) H ARG 74 + HB3 ARG 108 OK 51 100 - 51 - 3650/2.5=15, 312/3.0=13...(8) H ARG 48 + HB3 ARG 408 OK 25 85 - 29 - 147/3.0=8, 3650/2.5=6...(7) H ARG 48 + HB3 ARG 108 OK 23 85 - 27 - 147/3.0=8, 3650/2.5=6...(7) 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 55 100 - 55 - 3650/2.5=15, 312/3.0=13...(9) H ARG 74 + HB2 ARG 108 OK 52 100 - 52 - 3650/2.5=15, 312/3.0=13...(8) H ARG 74 + HG2 ARG 370 OK 46 79 - 58 - 2604/1.8=16, 2610/3.9=15...(11) H ARG 74 + HG2 ARG 70 OK 46 79 - 58 - 2604/1.8=16, 2610/3.8=15...(11) H ARG 48 - HB2 ARG 408 OK 24 85 - 29 - 147/3.0=8, 3650/2.5=6...(6) H ARG 48 - HB2 ARG 108 OK 23 85 - 27 - 147/3.0=8, 3650/2.5=6...(6) H ARG 48 - HG2 ARG 370 lone 4 61 - 7 - 2606/3.0=1, 2604/1.8=1 H ARG 48 - HG2 ARG 70 lone 4 61 - 7 - 2606/3.0=1, 2604/1.8=1 Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 4 out of 12 assignments used, quality = 0.87: H ARG 74 + HA ARG 408 OK 52 97 - 53 - 312=13, 3650/3.4=9...(12) H ARG 74 + HA ARG 108 OK 51 97 - 52 - 312=13, 3650/3.3=9...(12) H ARG 48 + HA ARG 108 OK 26 97 - 27 - 147=7, 3650/3.3=3...(8) H ARG 48 + HA ARG 408 OK 26 97 - 27 - 147=7, 3650/3.4=4...(7) H ARG 74 - HA GLN 107 poor 9 56 - 17 - 312/4.8=6, 290/3.6=3...(4) H ARG 74 - HA GLN 407 poor 7 56 - 12 - 290/3.6=3, ~526=2 H ARG 48 - HA GLN 107 lone 6 56 - 10 - 147/4.8=4, 135/3.6=2, 147=2 H ARG 48 - HA GLN 407 lone 3 56 - 6 - 135/3.6=2, 147=2 H ARG 74 - HA ALA 361 lone 3 70 - 4 - H ARG 74 - HA ALA 61 lone 3 70 - 4 - H ARG 48 - HA ALA 361 lone 1 70 - 2 - H ARG 48 - HA ALA 61 lone 1 70 - 2 - 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 - 2.9=100 H ARG 108 + HA GLN 107 OK 61 61 - 100 - 3.6=100 H ARG 108 + HA ARG 408 OK 53 100 - 53 - 501/3.8=7, 4.2/3633=6...(20) H ARG 108 - HA GLN 407 OK 25 61 - 42 - 491/3.0=12, 4.3/1424=6...(13) H ARG 78 - HA ARG 408 OK 21 99 - 21 - 1026/3.4=3, 4.3/3634=2...(10) H ARG 78 - HA ARG 108 OK 20 99 - 21 - 1026/3.3=3, 4.3/3634=2...(10) H LEU 73 - HA ARG 408 OK 14 65 - 22 - 4.6/312=6, 318=5...(7) H LEU 73 - HA ARG 108 OK 14 65 - 22 - 4.6/312=6, 318=5...(7) H CYS 49 - HA ARG 408 OK 10 98 - 10 - 4.6/147=5, 138/147=1 H CYS 49 - HA ARG 108 poor 10 98 - 10 - 4.6/147=5, 138/147=1 H ARG 78 - HA ALA 361 poor 8 71 - 11 - 295/3.0=3, ~1605=3, ~872=3 H ARG 78 - HA ALA 61 poor 8 71 - 11 - 295/3.0=3, ~1605=2, ~872=2 H ARG 124 - HA ARG 408 lone 6 89 - 7 - 4.6/3662=1 H ARG 124 - HA ARG 108 lone 6 89 - 7 - 4.6/3662=1 H ARG 108 - HA ALA 61 lone 5 75 - 7 - H ARG 108 - HA ALA 361 lone 5 75 - 7 - H LEU 84 - HA ARG 408 lone 5 60 - 8 - 4.5/8317=5 H LEU 84 - HA ARG 108 lone 5 60 - 8 - 4.5/8317=5 H LEU 73 - HA GLN 107 lone 2 33 - 7 - 318/4.8=3, ~530=1, 4.6/3660=1 H ARG 124 - HA ALA 361 lone 2 60 - 3 - H CYS 49 - HA GLN 107 lone 2 57 - 3 - 4.6/147=1 H ARG 124 - HA ALA 61 lone 2 60 - 3 - H CYS 49 - HA GLN 407 lone 2 57 - 3 - 4.6/147=1 H ARG 78 - HA GLN 407 lone 2 58 - 3 - H ARG 78 - HA GLN 107 lone 2 58 - 3 - H ARG 124 - HA GLN 107 lone 1 48 - 3 - H LEU 73 - HA GLN 407 lone 1 33 - 4 - ~530=1 H ARG 124 - HA GLN 407 lone 1 48 - 3 - H LEU 84 - HA ALA 361 lone 1 38 - 3 - 4.5/8317=2 H LEU 84 - HA ALA 61 lone 1 38 - 3 - 4.5/8317=2 H CYS 49 - HA ALA 361 lone 1 71 - 1 - H CYS 49 - HA ALA 61 lone 1 71 - 1 - H LEU 73 - HA ALA 361 lone 1 42 - 2 - H LEU 73 - HA ALA 61 lone 1 42 - 2 - H LEU 84 - HA GLN 107 lone 1 30 - 2 - H LEU 84 - HA GLN 407 lone 0 30 - 2 - Peak 3662 from c13no.peaks (7.79, 4.32, 55.46 ppm; 3.74 A): 4 out of 24 assignments used, quality = 0.87: H ALA 61 + HA ALA 61 OK 74 74 - 100 - 3.0=100 H ALA 61 + HA ALA 361 OK 31 74 - 42 - 892/2.1=9, 177/3.6=9...(12) H VAL 77 + HA ARG 408 OK 14 96 - 15 - 1019/3.4=4, 293/2.9=2...(5) H VAL 77 + HA ARG 108 OK 14 96 - 15 - 1019/3.3=4, 293/2.9=2...(5) H ARG 123 - HA ARG 408 lone 10 97 - 10 - 609/2.9=1, 611=1 H ARG 123 - HA ARG 108 lone 9 97 - 10 - 609/2.9=1, 611=1 H ARG 123 - HA ALA 361 lone 6 69 - 9 - 8148/2.1=1 H ARG 123 - HA ALA 61 lone 6 69 - 9 - 8148/2.1=1 H ALA 61 - HA ARG 108 lone 5 100 - 5 - 873=1 H ALA 61 - HA ARG 408 lone 5 100 - 5 - 873=1 H GLY 94 - HA ALA 61 lone 3 59 - 6 - 177/3.6=3 H GLY 94 - HA ALA 361 lone 3 59 - 6 - 177/3.6=3 H ALA 61 - HA GLN 107 lone 3 60 - 5 - H VAL 77 - HA ALA 361 lone 3 67 - 4 - H ARG 123 - HA GLN 107 lone 3 55 - 5 - 609/3.6=1 H VAL 77 - HA ALA 61 lone 3 67 - 4 - H ARG 123 - HA GLN 407 lone 3 55 - 5 - 609/3.6=1 H ALA 61 - HA GLN 407 lone 3 60 - 4 - H VAL 77 - HA GLN 407 lone 2 54 - 4 - 293/3.6=2 H VAL 77 - HA GLN 107 lone 2 54 - 4 - 293/3.6=2 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 107 lone 0 47 - 1 - H GLY 94 - HA GLN 407 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 = 0.55: QE PHE 50 + HA ALA 361 OK 33 74 - 44 - 71=16, 266/2.1=14...(7) QE PHE 50 + HA ALA 61 OK 33 74 - 44 - 71=16, 266/2.1=14...(7) QE PHE 50 - HA ARG 108 lone 9 100 - 9 - 71=3, 71/4.8=2, 264/4.7=1 QE PHE 50 - HA GLN 107 lone 6 60 - 10 - 71=3, 264/2.5=2, 71/4.8=1 QE PHE 50 - HA ARG 408 lone 5 100 - 5 - 71=2 QE PHE 50 - HA GLN 407 lone 4 60 - 7 - 71=3, 264/2.5=2 Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 4 out of 24 assignments used, quality = 0.84: H LEU 62 + HA ALA 61 OK 74 74 - 100 - 3.6=100 H LEU 62 + HA ALA 361 OK 23 74 - 31 - 177/3.0=11, 1670/2.1=10...(5) H GLN 64 + HA ALA 361 OK 11 74 - 16 - 173/3.0=4, 4.7/3665=2...(7) H GLN 64 + HA ALA 61 OK 11 74 - 15 - 173/3.0=3, 4.7/3665=2...(7) H GLN 64 - HA ARG 108 lone 7 100 - 7 - 4.7/3665=2 H LEU 93 - HA ALA 361 lone 7 70 - 9 - 1670/2.1=4, 173/3.0=3 H LEU 93 - HA ALA 61 lone 6 70 - 9 - 1670/2.1=4, 173/3.0=3 H GLN 64 - HA ARG 408 lone 6 100 - 6 - 4.7/3665=2 H LEU 45 - HA ALA 361 lone 4 66 - 6 - 8147/2.1=3, 173/3.0=1 H LEU 45 - HA ALA 61 lone 4 66 - 6 - 8147/2.1=3 H LEU 62 - HA ARG 108 lone 4 100 - 4 - H LEU 62 - HA ARG 408 lone 4 100 - 3 - H LEU 45 - HA ARG 408 lone 3 95 - 3 - 130/4.8=1 H LEU 45 - HA ARG 108 lone 3 95 - 3 - 130/4.8=1 H GLN 64 - HA GLN 107 lone 2 60 - 3 - H GLN 64 - HA GLN 407 lone 2 60 - 3 - H LEU 62 - HA GLN 107 lone 2 60 - 3 - H LEU 62 - HA GLN 407 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 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 0 53 - 1 - H LEU 45 - HA GLN 407 lone 0 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 = 0.10: H LEU 65 - HA ALA 361 OK 10 63 - 16 - 207=5, 201/3.6=4...(5) H LEU 65 - HA ALA 61 poor 10 63 - 16 - 207=5, 201/3.6=4...(5) H LEU 65 - HA ARG 108 poor 9 92 - 10 - 207=3, 4.3/2330=1, 4.7/3664=1 H LEU 65 - HA ARG 408 lone 8 92 - 9 - 207=3, 4.3/2330=1 HE ARG 44 - HA ARG 408 lone 8 85 - 9 - 650/4.8=5, 654/3.4=1 HE ARG 44 - HA ARG 108 lone 8 85 - 9 - 650/4.8=4, 654/3.3=1 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 107 lone 3 51 - 6 - 207/4.8=2, 207=1 H CYS 69 - HA ALA 361 lone 3 46 - 7 - 1671/2.1=2, 175/3.6=1 H CYS 69 - HA ALA 61 lone 3 46 - 6 - 1671/2.1=2, 175/3.6=1 H LEU 65 - HA GLN 407 lone 2 51 - 4 - 207=1 HE ARG 44 - HA ALA 361 lone 1 57 - 2 - HE ARG 44 - HA ALA 61 lone 1 57 - 2 - H CYS 69 - HA GLN 107 lone 1 36 - 2 - H CYS 69 - HA GLN 407 lone 1 36 - 2 - HE ARG 44 - HA GLN 107 lone 0 45 - 1 - HE ARG 44 - HA GLN 407 lone 0 45 - 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 71 100 - 71 - 474/1.8=15, 3.6/3678=14...(12) HA GLU 41 - HD3 PRO 409 OK 26 100 - 26 - 3667/1.8=4, 3682/2.3=4...(11) HA GLU 41 - HD3 PRO 109 OK 25 100 - 25 - 3667/1.8=4, 3682/2.3=4...(11) HA SER 79 - HD3 PRO 409 lone 6 85 - 7 - 3687/3.0=1 HA SER 79 - HD3 PRO 109 lone 6 85 - 7 - 3687/3.0=1 HB2 SER 79 - HD3 PRO 409 lone 5 85 - 6 - HB2 SER 79 - HD3 PRO 109 lone 5 85 - 6 - HA PRO 126 - HD3 PRO 409 lone 2 65 - 3 - HA PRO 126 - HD3 PRO 109 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 73 99 - 74 - 474=18, 2.3/478=16...(14) HA GLU 41 - HD2 PRO 409 OK 26 100 - 26 - 3682/2.3=4, 3666/1.8=4...(11) HA GLU 41 - HD2 PRO 109 OK 26 100 - 26 - 3682/2.3=4, 3666/1.8=4...(11) HA SER 79 - HD2 PRO 409 lone 6 71 - 8 - 3687/3.0=1 HA SER 79 - HD2 PRO 109 lone 5 71 - 7 - 3687/3.0=1 HB2 SER 79 - HD2 PRO 409 lone 5 71 - 6 - HB2 SER 79 - HD2 PRO 109 lone 4 71 - 6 - HA LEU 87 - HD2 PRO 409 lone 2 71 - 3 - HA LEU 87 - HD2 PRO 109 lone 2 71 - 3 - HA ALA 95 - HD2 PRO 409 lone 1 65 - 1 - HA ALA 95 - HD2 PRO 109 lone 1 65 - 1 - 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 66 93 - 71 - 2.3/3678=14, 3684=14...(18) HB2 ARG 108 + HD3 PRO 109 OK 53 100 - 53 - 4.8=49, 3669/1.8=4 HG2 ARG 70 - HD3 PRO 409 OK 25 87 - 29 - 1193=4, 2.5/215=3...(13) HG2 ARG 70 - HD3 PRO 109 OK 25 87 - 29 - 1193=4, 2.5/215=3...(13) HB2 ARG 108 - HD3 PRO 409 OK 23 100 - 23 - 4.8/3678=7, 3648/3.8=4...(6) QE MET 83 - HD3 PRO 409 OK 17 97 - 17 - 1640/1.8=5, 1645/4.5=2...(5) QE MET 83 - HD3 PRO 109 OK 16 97 - 17 - 1640/1.8=4, 1645/4.4=2...(5) HB2 LEU 62 - HD3 PRO 109 OK 16 97 - 17 - 3.0/3671=2, ~3674=2...(4) HB2 LEU 62 - HD3 PRO 409 OK 16 97 - 17 - 3.0/3671=2, ~3674=2...(4) HB2 LEU 86 - HD3 PRO 109 OK 14 100 - 14 - ~3062=2, 3669/1.8=1...(4) HB2 LEU 86 - HD3 PRO 409 OK 14 100 - 14 - ~3062=2, 3669/1.8=1...(4) QD LYS 80 - HD3 PRO 409 OK 12 81 - 15 - 2879/2.3=4, ~2873=3...(5) QB LEU 84 - HD3 PRO 409 OK 12 99 - 12 - ~8316=2, 2.3/2996=2, 3669/1.8=1 QB LEU 84 - HD3 PRO 109 OK 12 99 - 12 - ~8316=2, 2.3/2996=2, 3669/1.8=1 QD LYS 80 - HD3 PRO 109 OK 12 81 - 14 - 2879/2.3=3, ~2873=3...(5) HG2 ARG 78 - HD3 PRO 409 lone 9 99 - 9 - ~2812=2, 2815/4.5=1...(4) HG2 ARG 78 - HD3 PRO 109 lone 8 99 - 9 - ~2812=1, 2815/4.4=1...(4) 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 - 1993/4.8=1 QB ARG 48 - HD3 PRO 109 lone 3 83 - 3 - HG3 ARG 123 - HD3 PRO 409 lone 2 97 - 2 - HG3 ARG 123 - HD3 PRO 109 lone 2 97 - 2 - HG3 ARG 103 - HD3 PRO 409 lone 2 85 - 2 - HG3 ARG 103 - HD3 PRO 109 lone 2 85 - 2 - 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 409 lone 0 27 - 0 - ?HB3 LEU 73 - HD3 PRO 109 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 = 0.96: HG3 PRO 109 + HD2 PRO 109 OK 81 81 - 100 - 2.3=100 HG3 PRO 109 + HD2 PRO 409 OK 58 81 - 72 - 2.3/3678=14, 3683=13...(19) HB2 ARG 108 + HD2 PRO 109 OK 54 99 - 55 - 4.8=47, 4.0/501=8, 3668/1.8=4 QE MET 83 - HD2 PRO 409 OK 26 100 - 26 - 8130=6, 3.3/692=2...(9) QE MET 83 - HD2 PRO 109 OK 25 100 - 25 - 8130=6, 3.3/692=2...(8) HB2 ARG 108 - HD2 PRO 409 OK 22 99 - 23 - 4.8/3678=6, 4.0/501=4...(6) HB2 LEU 86 - HD2 PRO 109 OK 18 100 - 18 - 3.1/3062=3, 4.0/382=3...(6) HB2 LEU 86 - HD2 PRO 409 OK 18 100 - 18 - 3.1/3062=3, 4.0/382=3...(5) HG2 ARG 70 - HD2 PRO 409 OK 16 71 - 23 - 1193/1.8=3, ~2589=3...(11) HG2 ARG 70 - HD2 PRO 109 OK 16 71 - 22 - 1193/1.8=3, ~2589=3...(12) HB2 LEU 62 - HD2 PRO 109 OK 15 89 - 17 - 3.0/3674=2, ~3671=2...(4) HB2 LEU 62 - HD2 PRO 409 OK 15 89 - 16 - 3.0/3674=2, ~3671=2...(4) QB LEU 84 - HD2 PRO 409 OK 14 93 - 15 - 2.3/8316=4, ~2996=2 QB LEU 84 - HD2 PRO 109 OK 14 93 - 15 - 2.3/8316=4, ~2996=2 HB3 ARG 74 - HD2 PRO 409 OK 11 63 - 17 - 2.5/2655=5, 3.0/3679=4...(5) HB3 ARG 74 - HD2 PRO 109 OK 11 63 - 17 - 2.5/2655=5, 3.0/3679=4...(5) HG2 ARG 78 - HD2 PRO 409 lone 10 100 - 10 - 3.0/2812=2, 2815/4.5=1...(4) HG2 ARG 78 - HD2 PRO 109 lone 10 100 - 10 - 3.0/2812=2, 2815/4.4=1 QD LYS 80 - HD2 PRO 409 poor 9 63 - 14 - 2879/2.3=3, ~2873=2...(5) QD LYS 80 - HD2 PRO 109 poor 8 63 - 13 - 2879/2.3=3, ~2873=2...(4) HB3 GLU 41 - HD2 PRO 409 lone 6 68 - 9 - 3.0/3667=2, ~3666=1...(5) HB3 GLU 41 - HD2 PRO 109 lone 6 68 - 9 - 3.0/3667=2, ~3666=1...(5) QB ARG 48 - HD2 PRO 409 lone 3 95 - 4 - 1993/4.8=1 QB ARG 48 - HD2 PRO 109 lone 3 95 - 4 - 1993/4.8=1 HB2 LEU 45 - HD2 PRO 409 lone 3 93 - 3 - HB2 LEU 45 - HD2 PRO 109 lone 3 93 - 3 - HG3 ARG 123 - HD2 PRO 409 lone 1 89 - 1 - HG3 ARG 123 - HD2 PRO 109 lone 1 89 - 1 - 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 - 1 - HB3 ARG 124 - HD2 PRO 109 lone 1 60 - 1 - HG3 ARG 103 - HD2 PRO 409 lone 1 68 - 1 - HG3 ARG 103 - HD2 PRO 109 lone 1 68 - 1 - ?HB3 LEU 73 - HD2 PRO 409 lone 0 26 - 0 - ?HB3 LEU 73 - HD2 PRO 109 lone 0 26 - 0 - Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 5 out of 20 assignments used, quality = 0.91: QD2 LEU 118 + HD3 PRO 409 OK 45 100 - 45 - 3939/1.8=10, ~3940=9...(16) QD2 LEU 118 + HD3 PRO 109 OK 44 100 - 44 - 3939/1.8=10, ~3940=9...(16) QD1 LEU 118 + HD3 PRO 409 OK 39 83 - 47 - 3940/1.8=12, ~3939=7...(17) QD1 LEU 118 + HD3 PRO 109 OK 39 83 - 47 - 3940/1.8=12, ~3939=7...(17) QG1 VAL 77 + HD3 PRO 409 OK 20 98 - 20 - 3675/1.8=2, 3681/2.3=2...(8) QG1 VAL 77 - HD3 PRO 109 OK 19 98 - 20 - 3675/1.8=2, 3681/2.3=2...(8) QG2 VAL 77 - HD3 PRO 409 OK 15 68 - 22 - 1729/4.5=3, 1730/4.8=2...(10) QG2 VAL 77 - HD3 PRO 109 OK 15 68 - 22 - 1729/4.4=3, 1730/4.8=2...(10) QD1 LEU 93 - HD3 PRO 409 OK 11 76 - 15 - 3275=4, 2.1/3276=3...(5) QD1 LEU 93 - HD3 PRO 109 OK 11 76 - 15 - 3275=4, 2.1/3276=3...(5) QD2 LEU 86 - HD3 PRO 409 OK 11 78 - 14 - ~3062=3, 3675/1.8=1...(5) QD2 LEU 86 - HD3 PRO 109 OK 11 78 - 14 - ~3062=3, 3675/1.8=1...(5) QG1 VAL 88 - HD3 PRO 409 lone 9 100 - 9 - 3685/3.0=1, 3681/2.3=1 QG1 VAL 88 - HD3 PRO 109 lone 9 100 - 9 - 3685/3.0=1, 3681/2.3=1 HB3 LEU 96 - HD3 PRO 409 lone 9 99 - 9 - HB3 LEU 96 - HD3 PRO 109 lone 8 99 - 8 - ?HB3 LEU 73 - HD3 PRO 409 lone 8 100 - 8 - ?HB3 LEU 73 - HD3 PRO 109 lone 8 100 - 7 - QG2 ILE 100 - HD3 PRO 409 lone 7 96 - 7 - QG2 ILE 100 - HD3 PRO 109 lone 6 96 - 7 - Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 4 out of 10 assignments used, quality = 0.93: QB ALA 115 + HD3 PRO 409 OK 65 99 - 66 - 1686/1.8=21, 3686/3.0=14...(16) QB ALA 115 + HD3 PRO 109 OK 65 99 - 65 - 1686/1.8=21, 3686/3.0=14...(16) HG LEU 62 + HD3 PRO 109 OK 25 87 - 29 - 3686/3.0=5, 3674/1.8=5...(14) HG LEU 62 + HD3 PRO 409 OK 25 87 - 29 - 3686/3.0=5, 3674/1.8=5...(14) QB ALA 55 - HD3 PRO 109 lone 4 78 - 6 - 2112/3.0=1 QB ALA 55 - HD3 PRO 409 lone 4 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 - 1 - ?HB3 LEU 73 - HD3 PRO 109 lone 1 75 - 1 - 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 69 100 - 70 - 2.3/3678=14, 1.8/3684=12...(18) HB2 LEU 118 - HD3 PRO 409 OK 37 96 - 39 - ~3940=7, ~3939=6...(17) HB2 LEU 118 - HD3 PRO 109 OK 37 96 - 39 - ~3940=7, ~3939=6...(17) QB PRO 75 - HD3 PRO 409 OK 28 83 - 34 - 2696/3.0=7, 2.9/2687=5...(13) QB PRO 75 - HD3 PRO 109 OK 28 83 - 34 - 2696/3.0=7, 2.9/2687=5...(13) HB2 PRO 112 - HD3 PRO 409 OK 18 97 - 19 - 3.0/3673=4, ~3679=2...(6) HB2 PRO 112 - HD3 PRO 109 OK 18 97 - 19 - 3.0/3673=4, ~3679=2...(6) QB GLN 105 - HD3 PRO 109 OK 16 93 - 18 - 3.3/516=5, 4.5/3597=3...(5) QB GLN 105 - HD3 PRO 409 OK 16 93 - 17 - 3.3/516=5, 4.5/3597=3...(5) QB GLU 114 - HD3 PRO 409 OK 15 100 - 15 - 3856/3.6=7, 477/3.0=2...(4) QB GLU 114 - HD3 PRO 109 OK 15 100 - 15 - 3856/3.6=6, 477/3.0=1...(4) HG3 PRO 98 - HD3 PRO 409 lone 8 99 - 8 - 3.8/3433=2, 2.3/3598=1 HG3 PRO 98 - HD3 PRO 109 lone 8 99 - 8 - 3.8/3433=2, 2.3/3598=1 QB GLU 85 - HD3 PRO 409 lone 7 93 - 8 - 473/3.6=1 QB GLU 85 - HD3 PRO 109 lone 7 93 - 8 - 473/3.6=1 QB GLN 59 - HD3 PRO 409 lone 3 100 - 3 - QB GLN 59 - HD3 PRO 109 lone 3 100 - 3 - HG3 PRO 97 - HD3 PRO 409 lone 3 98 - 3 - HG3 PRO 97 - HD3 PRO 109 lone 3 98 - 3 - QB GLU 67 - HD3 PRO 409 lone 2 95 - 3 - QB GLU 67 - HD3 PRO 109 lone 2 95 - 2 - HB2 GLU 60 - HD3 PRO 409 lone 2 89 - 2 - HB2 GLU 60 - HD3 PRO 109 lone 2 89 - 2 - HG3 PRO 40 - HD3 PRO 409 lone 1 100 - 1 - HG3 PRO 40 - HD3 PRO 109 lone 1 100 - 1 - 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 = 0.78: HA ARG 74 + HD3 PRO 409 OK 26 99 - 26 - 3679/1.8=5, 3.0/314=5...(6) HA ARG 74 + HD3 PRO 109 OK 25 99 - 25 - 3679/1.8=5, 499/4.8=4...(6) HA ALA 102 + HD3 PRO 409 OK 23 99 - 23 - 1590/1.8=13, 1587/2.3=4...(5) HA ALA 102 + HD3 PRO 109 OK 22 99 - 22 - 1590/1.8=13, 1587/2.3=4...(5) HD2 PRO 112 + HD3 PRO 409 OK 19 99 - 19 - 3679/1.8=5, 4.8/3708=2...(6) HD2 PRO 112 + HD3 PRO 109 OK 18 99 - 18 - 3679/1.8=5, 4.8/3708=2...(6) HA PRO 98 - HD3 PRO 409 poor 9 78 - 12 - 3433=2, 3679/1.8=2...(5) HA PRO 98 - HD3 PRO 109 poor 9 78 - 11 - 3433=2, 3679/1.8=2...(5) HA GLU 99 - HD3 PRO 409 lone 2 96 - 2 - HA GLU 99 - HD3 PRO 109 lone 2 96 - 2 - 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): 3 out of 10 assignments used, quality = 0.94: QB ALA 115 + HD2 PRO 409 OK 71 99 - 71 - 1686=22, 3686/3.0=14...(18) QB ALA 115 + HD2 PRO 109 OK 70 99 - 71 - 1686=22, 3686/3.0=14...(18) HG LEU 62 + HD2 PRO 109 OK 26 87 - 30 - 3671/1.8=5, 3686/3.0=5...(15) HG LEU 62 - HD2 PRO 409 OK 26 87 - 30 - 3671/1.8=5, 3686/3.0=5...(15) QB ALA 55 - HD2 PRO 109 lone 4 78 - 5 - 2112/3.0=1 QB ALA 55 - HD2 PRO 409 lone 4 78 - 5 - 2112/3.0=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): 5 out of 20 assignments used, quality = 0.91: QD2 LEU 118 + HD2 PRO 409 OK 45 100 - 45 - 2.1/3940=10, 3939=8...(16) QD2 LEU 118 + HD2 PRO 109 OK 45 100 - 45 - 2.1/3940=10, 3939=8...(16) QD1 LEU 118 + HD2 PRO 409 OK 39 83 - 48 - 3940=12, 2.1/3939=7...(17) QD1 LEU 118 + HD2 PRO 109 OK 39 83 - 47 - 3940=12, 2.1/3939=7...(17) QG1 VAL 77 + HD2 PRO 409 OK 20 98 - 20 - 3670/1.8=2, 3681/2.3=2...(9) QG1 VAL 77 - HD2 PRO 109 OK 19 98 - 20 - 3670/1.8=2, 3681/2.3=2...(9) QG2 VAL 77 - HD2 PRO 409 OK 14 68 - 21 - 1729/4.5=3, 1730/4.8=2...(11) QG2 VAL 77 - HD2 PRO 109 OK 14 68 - 21 - 1729/4.4=3, 1730/4.8=2...(10) QD2 LEU 86 - HD2 PRO 109 OK 14 78 - 17 - 2.1/3062=4, 4.3/382=3...(7) QD2 LEU 86 - HD2 PRO 409 OK 13 78 - 17 - 2.1/3062=4, 4.3/382=3...(7) QD1 LEU 93 - HD2 PRO 409 poor 10 76 - 13 - 3275/1.8=4, ~3276=2...(4) QD1 LEU 93 - HD2 PRO 109 poor 10 76 - 13 - 3275/1.8=4, ~3276=2...(4) QG1 VAL 88 - HD2 PRO 409 lone 9 100 - 9 - 3685/3.0=1, 3681/2.3=1 QG1 VAL 88 - HD2 PRO 109 lone 9 100 - 9 - 3685/3.0=1, 3681/2.3=1 HB3 LEU 96 - HD2 PRO 409 lone 8 99 - 8 - HB3 LEU 96 - HD2 PRO 109 lone 8 99 - 8 - ?HB3 LEU 73 - HD2 PRO 409 lone 7 100 - 7 - 3670/1.8=1 ?HB3 LEU 73 - HD2 PRO 109 lone 7 100 - 6 - 3670/1.8=1 QG2 ILE 100 - HD2 PRO 409 lone 5 96 - 6 - QG2 ILE 100 - HD2 PRO 109 lone 5 96 - 6 - 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 67 100 - 68 - 2.3/3678=13, 1.8/3683=12...(19) HB2 LEU 118 - HD2 PRO 409 OK 31 96 - 33 - 3.1/3940=7, 3.1/3939=6...(15) HB2 LEU 118 - HD2 PRO 109 OK 31 96 - 32 - 3.1/3940=7, 3.1/3939=6...(14) QB PRO 75 - HD2 PRO 409 OK 24 83 - 29 - 2696/3.0=6, ~2687=3...(13) QB PRO 75 - HD2 PRO 109 OK 23 83 - 29 - 2696/3.0=6, ~2687=3...(13) HB2 PRO 112 - HD2 PRO 409 OK 17 97 - 17 - 3.0/3679=3, ~3673=2...(5) HB2 PRO 112 - HD2 PRO 109 OK 17 97 - 17 - 3.0/3679=3, ~3673=2...(5) QB GLU 114 - HD2 PRO 409 OK 14 100 - 14 - 3856/3.6=6, 477/3.0=1...(4) QB GLU 114 - HD2 PRO 109 OK 14 100 - 14 - 3856/3.6=6, 477/3.0=1...(4) QB GLN 105 - HD2 PRO 109 OK 11 93 - 12 - ~516=3, ~4085=2, 3672/1.8=1 QB GLN 105 - HD2 PRO 409 OK 11 93 - 12 - ~516=3, ~4085=2, 3672/1.8=1 QB GLU 85 - HD2 PRO 409 lone 9 93 - 9 - 3.9/382=3, 473/3.6=1 QB GLU 85 - HD2 PRO 109 lone 9 93 - 9 - 3.9/382=3, 473/3.6=1 HG3 PRO 98 - HD2 PRO 409 lone 5 99 - 5 - 3.8/3679=1, ~3598=1 HG3 PRO 98 - HD2 PRO 109 lone 5 99 - 5 - 3.8/3679=1, ~3598=1 QB GLN 59 - HD2 PRO 409 lone 3 100 - 3 - QB GLN 59 - HD2 PRO 109 lone 3 100 - 3 - HG3 PRO 97 - HD2 PRO 409 lone 2 98 - 2 - HG3 PRO 97 - HD2 PRO 109 lone 2 98 - 2 - 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 - 1 - HB2 GLU 60 - HD2 PRO 109 lone 1 89 - 1 - HG3 PRO 40 - HD2 PRO 409 lone 1 100 - 1 - HG3 PRO 40 - HD2 PRO 109 lone 1 100 - 1 - 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 57 100 - 57 - 3678=16, 2.3/3683=7...(20) HA ARG 70 - HD2 PRO 409 poor 9 85 - 11 - 3684/2.3=2, ~215=1 HA ARG 70 - HD2 PRO 109 poor 9 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 53 100 - 53 - 3677=14, 3683/2.3=6...(19) HA MET 83 - HD3 PRO 409 lone 6 100 - 6 - 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 = 0.71: HA ALA 102 + HD2 PRO 409 OK 21 99 - 21 - 1590=11, 3673/1.8=5...(5) HA ALA 102 + HD2 PRO 109 OK 20 99 - 21 - 1590=11, 3673/1.8=5...(4) HA ARG 74 + HD2 PRO 409 OK 19 99 - 19 - 3673/1.8=5, 499/4.8=4...(4) HA ARG 74 + HD2 PRO 109 OK 19 99 - 19 - 3673/1.8=5, 499/4.8=4...(4) HD2 PRO 112 + HD2 PRO 409 OK 17 99 - 17 - 3673/1.8=4, 4.8/3707=2...(6) HD2 PRO 112 + HD2 PRO 109 OK 16 99 - 16 - 3673/1.8=4, 4.8/3707=2...(6) HA PRO 98 - HD2 PRO 409 lone 7 78 - 9 - 3433/1.8=3, 1082/2.3=1 HA PRO 98 - HD2 PRO 109 lone 7 78 - 9 - 3433/1.8=3, 1082/2.3=1 HA PHE 50 - HD2 PRO 409 lone 2 100 - 2 - HA PHE 50 - HD2 PRO 109 lone 2 100 - 2 - HA GLU 99 - HD2 PRO 409 lone 1 96 - 1 - HA GLU 99 - HD2 PRO 109 lone 1 96 - 1 - HA GLN 64 - HD2 PRO 109 lone 1 85 - 1 - HA GLN 64 - HD2 PRO 409 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...(17) HB2 LEU 118 - HG3 PRO 409 OK 27 96 - 28 - ~3940=4, ~3939=3...(15) HB2 LEU 118 - HG3 PRO 109 OK 26 96 - 28 - ~3940=4, ~3939=3...(14) QB PRO 75 - HG3 PRO 409 OK 21 83 - 26 - 2696/2.3=7, ~2692=3...(12) QB PRO 75 - HG3 PRO 109 OK 21 83 - 25 - 2696/2.3=6, ~2692=3...(12) HB2 PRO 112 - HG3 PRO 409 OK 13 97 - 13 - ~3679=1, ~3673=1...(4) HB2 PRO 112 - HG3 PRO 109 OK 13 97 - 13 - ~3679=1, ~3673=1...(4) QB GLU 114 - HG3 PRO 409 OK 12 100 - 12 - 3856/3.8=4, 3.9/3698=2 QB GLU 114 - HG3 PRO 109 OK 12 100 - 12 - 3856/3.8=4, 3.9/3698=2 QB GLN 105 - HG3 PRO 409 lone 8 93 - 9 - ~4085=2, ~516=2 QB GLN 105 - HG3 PRO 109 lone 8 93 - 9 - ~4085=2, ~516=2 QB GLU 85 - HG3 PRO 409 lone 5 93 - 5 - QB GLU 85 - HG3 PRO 109 lone 5 93 - 5 - HG3 PRO 98 - HG3 PRO 409 lone 3 99 - 3 - HG3 PRO 98 - HG3 PRO 109 lone 3 99 - 3 - QB GLN 59 - HG3 PRO 409 lone 3 100 - 3 - QB GLN 59 - HG3 PRO 109 lone 3 100 - 3 - HG3 PRO 97 - HG3 PRO 409 lone 2 98 - 2 - HG3 PRO 97 - HG3 PRO 109 lone 2 98 - 2 - QB GLU 67 - HG3 PRO 409 lone 1 95 - 1 - QB GLU 67 - HG3 PRO 109 lone 1 95 - 1 - HG3 PRO 40 - HG3 PRO 409 lone 1 100 - 1 - HB2 GLU 60 - HG3 PRO 409 lone 1 89 - 1 - HG3 PRO 40 - HG3 PRO 109 lone 1 100 - 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): 10 out of 20 assignments used, quality = 0.92: QD2 LEU 118 + HG3 PRO 409 OK 38 100 - 39 - 3939/2.3=8, ~3940=7...(12) QD2 LEU 118 + HG3 PRO 109 OK 38 100 - 38 - 3939/2.3=8, ~3940=6...(12) QD1 LEU 118 + HG3 PRO 409 OK 34 83 - 41 - 3940/2.3=9, ~3939=5...(14) QD1 LEU 118 + HG3 PRO 109 OK 33 83 - 40 - 3940/2.3=9, ~3939=5...(14) QG1 VAL 77 + HG3 PRO 409 OK 16 98 - 16 - 2.1/1730=2, 3685/2.3=2...(6) QG1 VAL 77 + HG3 PRO 109 OK 15 98 - 16 - 2.1/1730=2, 3685/2.3=2...(6) QG2 VAL 77 + HG3 PRO 409 OK 11 68 - 16 - 1730=2, 1731/2.3=1...(6) QD1 LEU 93 + HG3 PRO 409 OK 10 76 - 14 - 3275/2.3=3, 3270=3...(5) QG2 VAL 77 + HG3 PRO 109 OK 10 68 - 15 - 1730=2, 1731/2.3=1...(6) QD1 LEU 93 + HG3 PRO 109 OK 10 76 - 13 - 3275/2.3=3, 3270=3...(5) QD2 LEU 86 - HG3 PRO 409 poor 9 78 - 11 - ~3062=2, 3689/2.3=1...(4) QD2 LEU 86 - HG3 PRO 109 poor 9 78 - 11 - ~3062=2, 3689/2.3=1...(4) QG1 VAL 88 - HG3 PRO 409 lone 8 100 - 8 - 3685/2.3=1 QG1 VAL 88 - HG3 PRO 109 lone 8 100 - 8 - 3685/2.3=1 HB3 LEU 96 - HG3 PRO 409 lone 7 99 - 7 - 3685/2.3=1 HB3 LEU 96 - HG3 PRO 109 lone 7 99 - 7 - ?HB3 LEU 73 - HG3 PRO 409 lone 5 100 - 5 - 3670/2.3=1 ?HB3 LEU 73 - HG3 PRO 109 lone 5 100 - 5 - QG2 ILE 100 - HG3 PRO 409 lone 4 96 - 4 - QG2 ILE 100 - HG3 PRO 109 lone 4 96 - 4 - 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 66 99 - 67 - 3.6/3683=12, 474/2.3=12...(13) HA GLU 41 - HG3 PRO 409 OK 24 100 - 24 - 3687/2.3=4, 3667/2.3=3...(11) HA GLU 41 - HG3 PRO 109 OK 23 100 - 23 - 3687/2.3=4, 3667/2.3=3...(11) HA SER 79 - HG3 PRO 409 lone 5 71 - 7 - 3687/2.3=1 HA SER 79 - HG3 PRO 109 lone 5 71 - 7 - 3687/2.3=1 HB2 SER 79 - HG3 PRO 409 lone 5 71 - 6 - HB2 SER 79 - HG3 PRO 109 lone 4 71 - 6 - HA LEU 87 - HG3 PRO 409 lone 1 71 - 2 - HA LEU 87 - HG3 PRO 109 lone 1 71 - 2 - HA ALA 95 - HG3 PRO 409 lone 1 65 - 1 - HA ALA 95 - HG3 PRO 109 lone 1 65 - 1 - 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 - 71 - 3678/2.3=14, 1.8/3684=12...(19) HA MET 83 - HG3 PRO 409 OK 13 100 - 12 - 478/2.3=2, 3678/2.3=2...(5) HA MET 83 - HG3 PRO 109 OK 12 100 - 12 - 478/2.3=2, 3678/2.3=2...(5) 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 70 100 - 71 - 3678/2.3=14, 1.8/3683=14...(18) HA ARG 70 - HG3 PRO 409 OK 22 85 - 26 - 1195=3, 3677/2.3=2...(17) HA ARG 70 - HG3 PRO 109 OK 22 85 - 26 - 1195=3, 3677/2.3=2...(17) Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 3.64 A): 12 out of 20 assignments used, quality = 0.95: QD2 LEU 118 + HB3 PRO 409 OK 42 97 - 43 - 3939/3.0=8, ~3924=6...(15) QD2 LEU 118 + HB3 PRO 109 OK 42 97 - 43 - 3939/3.0=8, ~3924=6...(15) QD1 LEU 118 + HB3 PRO 409 OK 27 65 - 41 - 3940/3.0=7, 3924/2.3=6...(16) QD1 LEU 118 + HB3 PRO 109 OK 27 65 - 41 - 3940/3.0=7, 3924/2.3=6...(16) QG1 VAL 77 + HB3 PRO 409 OK 19 100 - 19 - 8199=3, 3689/1.8=2...(7) QG1 VAL 77 + HB3 PRO 109 OK 18 100 - 18 - 8199=3, 3689/1.8=2...(7) QG2 VAL 77 + HB3 PRO 409 OK 14 85 - 16 - 1731/1.8=2, 2.1/8199=2...(7) QG2 VAL 77 + HB3 PRO 109 OK 13 85 - 16 - 1731/1.8=2, 2.1/8199=2...(7) QG1 VAL 88 + HB3 PRO 409 OK 13 100 - 12 - 8199=2, 3689/1.8=1 QG1 VAL 88 + HB3 PRO 109 OK 12 100 - 12 - 8199=2, 3689/1.8=1 QD2 LEU 86 + HB3 PRO 109 OK 11 92 - 12 - ~3062=2, 3689/1.8=1...(6) QD2 LEU 86 + HB3 PRO 409 OK 11 92 - 12 - ~3062=2, 3689/1.8=1...(6) HB3 LEU 96 - HB3 PRO 409 poor 10 92 - 11 - 909=1 HB3 LEU 96 - HB3 PRO 109 poor 10 92 - 10 - 909=1 QG2 ILE 100 - HB3 PRO 409 lone 6 100 - 6 - ?HB3 LEU 73 - HB3 PRO 409 lone 6 100 - 6 - QG2 ILE 100 - HB3 PRO 109 lone 6 100 - 6 - ?HB3 LEU 73 - HB3 PRO 109 lone 6 100 - 6 - QD1 ILE 100 - HB3 PRO 409 lone 2 71 - 3 - QD1 ILE 100 - HB3 PRO 109 lone 2 71 - 3 - Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 4 out of 10 assignments used, quality = 0.87: QB ALA 115 + HB3 PRO 409 OK 56 99 - 56 - 1686/3.0=12, 1684/1.8=11...(14) QB ALA 115 + HB3 PRO 109 OK 55 99 - 56 - 1686/3.0=12, 1684/1.8=11...(14) HG LEU 62 + HB3 PRO 109 OK 19 87 - 22 - 2.1/8209=3, 3671/3.0=3...(8) HG LEU 62 + HB3 PRO 409 OK 19 87 - 22 - 2.1/8209=3, 3671/3.0=3...(8) 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 109 lone 1 75 - 1 - ?HB3 LEU 73 - HB3 PRO 409 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 60 100 - 61 - 1018=13, 472/1.8=8...(16) HA GLU 41 - HB3 PRO 409 OK 21 100 - 21 - 3682/2.3=3, 475/1.8=2...(10) HA GLU 41 - HB3 PRO 109 OK 20 100 - 20 - 3682/2.3=3, 3667/3.0=2...(10) HA SER 79 - HB3 PRO 409 lone 6 85 - 7 - HA SER 79 - HB3 PRO 109 lone 6 85 - 6 - HB2 SER 79 - HB3 PRO 409 lone 5 85 - 5 - HB2 SER 79 - HB3 PRO 109 lone 4 85 - 5 - HA PRO 126 - HB3 PRO 409 lone 2 65 - 3 - HA PRO 126 - HB3 PRO 109 lone 2 65 - 3 - Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 4 out of 12 assignments used, quality = 0.67: HD3 PRO 75 + HB3 PRO 409 OK 28 65 - 43 - 2.9/2696=10, 3.6/2692=8...(15) HD3 PRO 75 + HB3 PRO 109 OK 27 65 - 42 - 2.9/2696=10, 3.6/2692=7...(15) HD2 ARG 70 + HB3 PRO 409 OK 21 76 - 28 - 2578/3.0=3, ~2565=3...(15) HD2 ARG 70 + HB3 PRO 109 OK 21 76 - 28 - 2578/3.0=3, ~2565=3...(15) QD ARG 74 - HB3 PRO 409 poor 10 97 - 10 - ~2655=6, ~3690=2 QD ARG 74 - HB3 PRO 109 poor 10 97 - 10 - ~2655=5, ~3690=1 HA LEU 73 - HB3 PRO 409 poor 10 57 - 17 - ~319=4, ~1905=2, ~1904=1...(5) HA LEU 73 - HB3 PRO 109 poor 9 57 - 16 - ~319=4, ~1905=2, ~1904=1...(5) HD2 ARG 44 - HB3 PRO 409 lone 7 78 - 9 - ~650=5, 1819/1.8=2 HD2 ARG 44 - HB3 PRO 109 lone 7 78 - 8 - ~650=5, 1819/1.8=2 QD ARG 124 - HB3 PRO 409 lone 2 90 - 2 - QD ARG 124 - HB3 PRO 109 lone 2 90 - 2 - Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 9 out of 40 assignments used, quality = 0.84: QD2 LEU 118 + HB2 PRO 409 OK 30 97 - 30 - 3939/3.0=5, ~3924=3...(12) QD2 LEU 118 + HB2 PRO 109 OK 29 97 - 30 - 3939/3.0=5, ~3924=3...(12) QD1 LEU 118 + HB2 PRO 409 OK 19 65 - 29 - 3940/3.0=4, 3924/2.3=4...(13) QD1 LEU 118 + HB2 PRO 109 OK 18 65 - 28 - 3940/3.0=4, 3924/2.3=4...(13) QG1 VAL 88 + HB3 PRO 426 OK 17 98 - 17 - 3146=2, 3143/1.8=2...(8) QG1 VAL 88 + HB3 PRO 126 OK 16 98 - 17 - 3146=2, 3143/1.8=2...(8) QG1 VAL 77 + HB2 PRO 409 OK 12 100 - 12 - 2.1/1731=1, 3685/1.8=1...(4) QG1 VAL 77 + HB2 PRO 109 OK 12 100 - 12 - 2.1/1731=1, 3685/1.8=1...(4) QG2 VAL 77 + HB2 PRO 409 OK 10 85 - 12 - 1731=1, 1730/2.3=1, 3685/1.8=1 QG2 VAL 77 - HB2 PRO 109 poor 10 85 - 12 - 1731=1, 1730/2.3=1, 3685/1.8=1 QD2 LEU 86 - HB2 PRO 409 poor 10 92 - 10 - 2.1/3690=1, 4.0/3692=1...(4) QD2 LEU 86 - HB2 PRO 109 poor 9 92 - 10 - 2.1/3690=1, 4.0/3692=1...(4) QG1 VAL 88 - HB2 PRO 409 lone 7 100 - 7 - QG1 VAL 88 - HB2 PRO 109 lone 7 100 - 7 - QG2 ILE 100 - HB3 PRO 426 lone 6 97 - 6 - QG2 ILE 100 - HB3 PRO 126 lone 6 97 - 6 - HB3 LEU 96 - HB2 PRO 409 lone 5 92 - 5 - HB3 LEU 96 - HB2 PRO 109 lone 5 92 - 5 - ?HB3 LEU 73 - HB2 PRO 409 lone 5 100 - 4 - QG1 VAL 77 - HB3 PRO 426 lone 4 98 - 4 - ?HB3 LEU 73 - HB2 PRO 109 lone 4 100 - 4 - QG1 VAL 77 - HB3 PRO 126 lone 4 98 - 4 - QD1 ILE 100 - HB3 PRO 126 lone 4 66 - 6 - QD1 ILE 100 - HB3 PRO 426 lone 4 66 - 6 - QG2 ILE 100 - HB2 PRO 409 lone 4 100 - 4 - QG2 ILE 100 - HB2 PRO 109 lone 4 100 - 4 - QG2 VAL 77 - HB3 PRO 426 lone 3 80 - 4 - QG2 VAL 77 - HB3 PRO 126 lone 3 80 - 4 - QD2 LEU 118 - HB3 PRO 426 lone 3 94 - 4 - QD2 LEU 118 - HB3 PRO 126 lone 3 94 - 3 - QD1 LEU 118 - HB3 PRO 426 lone 2 61 - 3 - QD1 LEU 118 - HB3 PRO 126 lone 2 61 - 3 - HB3 LEU 96 - HB3 PRO 426 lone 1 88 - 2 - HB3 LEU 96 - HB3 PRO 126 lone 1 88 - 2 - QD1 ILE 100 - HB2 PRO 409 lone 1 71 - 2 - QD1 ILE 100 - HB2 PRO 109 lone 1 71 - 2 - QD2 LEU 86 - HB3 PRO 426 lone 1 88 - 1 - QD2 LEU 86 - HB3 PRO 126 lone 1 88 - 1 - ?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): 0 out of 52 assignments used, low quality = 0.26: HB3 GLU 41 - HB3 PRO 426 OK 14 97 - 15 - 30/1.8=2, ~26=2...(5) HB3 GLU 41 - HB3 PRO 126 OK 14 97 - 14 - 30/1.8=2, ~26=2...(5) HB3 GLU 41 - HB2 PRO 409 lone 10 99 - 10 - 3.0/475=1, 27/2.3=1...(4) HB3 GLU 41 - HB2 PRO 109 lone 9 99 - 9 - 3.0/475=1, 27/2.3=1...(4) HB3 ARG 74 - HB2 PRO 409 lone 9 99 - 9 - ~2655=2, ~3673=1, ~3679=1 HB3 ARG 74 - HB2 PRO 109 lone 9 99 - 9 - ~2655=2, ~3673=1, ~3679=1 HG LEU 86 - HB2 PRO 109 lone 8 90 - 9 - ~3062=2, 4.3/3692=1...(4) HG LEU 86 - HB2 PRO 409 lone 8 90 - 9 - ~3062=2, 4.3/3692=1...(4) QE MET 83 - HB2 PRO 409 lone 8 90 - 9 - 1640/3.0=3, 1644/2.3=1 QE MET 83 - HB2 PRO 109 lone 7 90 - 8 - 1640/3.0=2, 1644/2.3=1 HB2 LEU 86 - HB2 PRO 409 poor 7 71 - 10 - 2.9/3692=2, 4.0/1094=2, ~3062=1 HB2 LEU 86 - HB2 PRO 109 poor 7 71 - 10 - 2.9/3692=2, 4.0/1094=2, ~3062=1 HB ILE 100 - HB3 PRO 426 lone 5 66 - 8 - HB ILE 100 - HB3 PRO 126 lone 5 66 - 7 - HB2 ARG 108 - HB2 PRO 409 lone 5 68 - 7 - 4.8/478=4 HB2 ARG 108 - HB2 PRO 109 lone 3 68 - 4 - 3669/3.0=2, 3668/3.0=1 HG LEU 84 - HB2 PRO 409 lone 2 60 - 4 - ~8316=1 HG LEU 84 - HB2 PRO 109 lone 2 60 - 4 - ~8316=1 HG2 ARG 78 - HB2 PRO 409 lone 2 81 - 3 - HG2 ARG 78 - HB2 PRO 109 lone 2 81 - 2 - HB ILE 100 - HB2 PRO 409 lone 2 71 - 3 - HB ILE 100 - HB2 PRO 109 lone 2 71 - 3 - QB ARG 48 - HB3 PRO 426 lone 2 96 - 2 - HB3 ARG 74 - HB3 PRO 426 lone 2 95 - 2 - QB ARG 48 - HB3 PRO 126 lone 2 96 - 2 - HB3 ARG 74 - HB3 PRO 126 lone 1 95 - 2 - HB3 GLU 53 - HB2 PRO 409 lone 1 100 - 1 - HB3 GLU 53 - HB2 PRO 109 lone 1 100 - 1 - HG LEU 86 - HB3 PRO 426 lone 1 86 - 1 - HG LEU 86 - HB3 PRO 126 lone 1 86 - 1 - HG LEU 87 - HB2 PRO 409 lone 1 85 - 1 - HG LEU 87 - HB2 PRO 109 lone 1 85 - 1 - HB3 GLU 53 - HB3 PRO 426 lone 1 98 - 1 - HB3 GLU 53 - HB3 PRO 126 lone 1 98 - 1 - HB3 ARG 124 - HB2 PRO 409 lone 1 98 - 1 - HB3 ARG 124 - HB2 PRO 109 lone 1 98 - 1 - HB2 LEU 86 - HB3 PRO 426 lone 1 66 - 1 - HB2 LEU 86 - HB3 PRO 126 lone 1 66 - 1 - HG LEU 87 - HB3 PRO 426 lone 1 80 - 1 - HG LEU 87 - HB3 PRO 126 lone 1 80 - 1 - QB ARG 48 - HB2 PRO 409 lone 1 99 - 1 - QB ARG 48 - HB2 PRO 109 lone 1 99 - 1 - QE MET 83 - HB3 PRO 426 lone 1 86 - 1 - QE MET 83 - HB3 PRO 126 lone 1 86 - 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 426 lone 0 64 - 1 - HB2 ARG 108 - HB3 PRO 126 lone 0 64 - 1 - HB3 ARG 124 - HB3 PRO 426 lone 0 95 - 0 - HB3 ARG 124 - HB3 PRO 126 lone 0 95 - 0 - HG LEU 84 - HB3 PRO 426 lone 0 56 - 0 - HG LEU 84 - HB3 PRO 126 lone 0 56 - 0 - Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 6 out of 14 assignments used, quality = 0.66: HA PRO 98 + HB3 PRO 409 OK 18 100 - 18 - 3433/3.0=5, 3692/1.8=5...(5) HA PRO 98 + HB3 PRO 109 OK 17 100 - 17 - 3433/3.0=5, 3692/1.8=5...(5) HA LEU 118 + HB3 PRO 409 OK 17 68 - 26 - 3.8/3685=5, 3692/1.8=5...(10) HA LEU 118 + HB3 PRO 109 OK 17 68 - 25 - 3.8/3685=5, 3692/1.8=5...(10) HA LEU 86 + HB3 PRO 109 OK 14 73 - 19 - 3692/1.8=5, ~382=3...(6) HA LEU 86 + HB3 PRO 409 OK 14 73 - 19 - 3692/1.8=5, ~382=3...(6) HA ARG 103 - HB3 PRO 109 lone 8 90 - 9 - 3.6/3703=3, 3692/1.8=3, ~3418=1 HA GLU 76 - HB3 PRO 409 poor 8 65 - 13 - 3.0/1014=8, 3692/1.8=2, ~1010=1 HA ARG 103 - HB3 PRO 409 lone 8 90 - 9 - 3.6/3703=3, 3692/1.8=3, ~3418=1 HA GLU 76 - HB3 PRO 109 poor 8 65 - 13 - 3.0/1014=8, 3692/1.8=2, ~1010=1 HA PHE 50 - HB3 PRO 409 lone 3 71 - 4 - 3.7/277=1 HA PHE 50 - HB3 PRO 109 lone 3 71 - 4 - 3.7/277=1 HA GLU 99 - HB3 PRO 409 lone 2 92 - 2 - HA GLU 99 - HB3 PRO 109 lone 2 92 - 2 - Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 6 out of 24 assignments used, quality = 0.57: HA PRO 98 + HB2 PRO 409 OK 14 97 - 14 - 3433/3.0=3, 3691/1.8=3...(5) HA PRO 98 + HB2 PRO 109 OK 13 97 - 14 - 3433/3.0=3, 3691/1.8=3...(5) HA LEU 118 + HB2 PRO 409 OK 13 83 - 16 - 3.8/3689=3, 3691/1.8=3...(6) HA LEU 118 + HB2 PRO 109 OK 13 83 - 16 - 3.8/3689=3, 3691/1.8=3...(6) HA LEU 86 + HB2 PRO 109 OK 13 87 - 15 - 3.0/1094=3, 3691/1.8=2...(6) HA LEU 86 + HB2 PRO 409 OK 13 87 - 14 - 3.0/1094=3, 3691/1.8=2...(6) HA ARG 103 - HB2 PRO 109 lone 7 97 - 7 - 3.6/3704=2, 3691/1.8=1 HA ARG 103 - HB2 PRO 409 lone 7 97 - 7 - 3.6/3704=2, 3691/1.8=1 HA GLU 76 - HB2 PRO 409 lone 6 81 - 8 - ~1014=3, 3691/1.8=1, 3.0/1010=1 HA GLU 76 - HB2 PRO 109 lone 6 81 - 8 - ~1014=3, 3691/1.8=1, 3.0/1010=1 HA PRO 98 - HB3 PRO 426 lone 2 93 - 2 - HA PRO 98 - HB3 PRO 126 lone 2 93 - 2 - HA ARG 103 - HB3 PRO 126 lone 2 94 - 2 - HA ARG 103 - HB3 PRO 426 lone 2 94 - 2 - HA LEU 86 - HB3 PRO 426 lone 2 82 - 2 - HA LEU 86 - HB3 PRO 126 lone 2 82 - 2 - HA GLU 99 - HB3 PRO 426 lone 2 76 - 2 - HA GLU 99 - HB3 PRO 126 lone 2 76 - 2 - HA GLU 76 - HB3 PRO 426 lone 1 76 - 2 - HA GLU 76 - HB3 PRO 126 lone 1 76 - 2 - HA LEU 118 - HB3 PRO 426 lone 1 78 - 2 - HA LEU 118 - HB3 PRO 126 lone 1 78 - 2 - HA GLU 99 - HB2 PRO 409 lone 1 81 - 1 - HA GLU 99 - HB2 PRO 109 lone 1 81 - 1 - Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.30 A): 4 out of 4 assignments used, quality = 0.91: H GLY 110 + HA PRO 109 OK 82 97 - 85 - 3.6=79, 3.0/3711=7...(8) H GLY 110 + HA PRO 409 OK 41 97 - 43 - 560=13, 3.0/3711=7...(11) H GLU 113 + HA PRO 409 OK 11 100 - 11 - 3694/2.3=2, 3695/2.3=1 H GLU 113 + HA PRO 109 OK 11 100 - 11 - 3694/2.3=2, 3695/2.3=1 Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 2 out of 6 assignments used, quality = 0.92: H GLY 110 + HB3 PRO 109 OK 85 85 - 100 - 4.1=100 H GLY 110 + HB3 PRO 409 OK 50 85 - 59 - 3693/2.3=14, 3.6/1018=11...(12) H GLU 113 - HB3 PRO 409 OK 22 98 - 23 - 3693/2.3=4, 3695/1.8=3...(7) H GLU 113 - HB3 PRO 109 OK 22 98 - 23 - 3693/2.3=4, 3695/1.8=3...(7) H VAL 88 - HB3 PRO 409 lone 6 78 - 8 - 4.0/3685=2, 3.0/3139=1, ~4078=1 H VAL 88 - HB3 PRO 109 lone 6 78 - 8 - 4.0/3685=2, 3.0/3139=1 Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 2 out of 8 assignments used, quality = 0.98: H GLY 110 + HB2 PRO 109 OK 97 97 - 100 - 4.1=100 H GLY 110 + HB2 PRO 409 OK 53 97 - 55 - 3693/2.3=14, 3694/1.8=11...(10) H GLU 113 - HB2 PRO 409 OK 15 100 - 15 - 3694/1.8=5, 3693/2.3=4...(5) H GLU 113 - HB2 PRO 109 OK 15 100 - 15 - 3694/1.8=5, 3693/2.3=4...(5) H GLU 113 - HB3 PRO 426 lone 5 98 - 5 - 548/4.4=1 H GLU 113 - HB3 PRO 126 lone 5 98 - 5 - 548/4.5=1 H GLY 110 - HB3 PRO 426 lone 4 93 - 4 - H GLY 110 - HB3 PRO 126 lone 4 93 - 4 - Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 6 out of 14 assignments used, quality = 0.94: H ALA 115 + HG3 PRO 409 OK 51 78 - 65 - ~1686=11, 573/3.8=9...(16) H ALA 115 + HG3 PRO 109 OK 51 78 - 65 - ~1686=11, 573/3.8=9...(15) H ARG 70 + HG3 PRO 409 OK 31 99 - 32 - 3.0/3684=4, 197/2.3=4...(13) H ARG 70 + HG3 PRO 109 OK 31 99 - 31 - 3.0/3684=4, 197/2.3=4...(13) H VAL 104 + HG3 PRO 109 OK 29 100 - 29 - 738/2.3=6, ~3597=5...(10) H VAL 104 + HG3 PRO 409 OK 29 100 - 29 - 738/2.3=6, ~3597=5...(10) H GLU 41 - HG3 PRO 409 OK 26 99 - 26 - 3.0/3682=4, 3701/2.3=3...(10) H GLU 41 - HG3 PRO 109 OK 25 99 - 25 - 3.0/3682=4, 3703/2.3=3...(10) H LEU 73 - HG3 PRO 409 OK 12 76 - 16 - 319/2.3=6, 3699/1.8=2, ~3688=1 H LEU 73 - HG3 PRO 109 OK 12 76 - 15 - 319/2.3=6, 3699/1.8=2, ~3688=1 H GLY 121 - HG3 PRO 409 lone 4 100 - 4 - H GLY 121 - HG3 PRO 109 lone 4 100 - 4 - H GLY 128 - HG3 PRO 409 lone 1 60 - 2 - H GLY 128 - HG3 PRO 109 lone 1 60 - 2 - Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 12 out of 36 assignments used, quality = 0.91: H VAL 104 + HG2 PRO 109 OK 26 97 - 27 - 738/2.3=5, ~3597=4...(9) H VAL 104 + HG2 PRO 409 OK 25 97 - 26 - 738/2.3=5, ~3597=4...(9) H ARG 70 + HG2 PRO 409 OK 21 92 - 23 - 197/2.3=4, 3698/1.8=3...(10) H ARG 70 + HG2 PRO 109 OK 21 92 - 23 - 197/2.3=4, 3698/1.8=3...(10) H VAL 104 + HG3 PRO 98 OK 20 93 - 22 - 3576/2.3=3, 735/1.8=3...(12) H VAL 104 + HG3 PRO 398 OK 20 93 - 21 - 3576/2.3=3, 735/1.8=3...(12) H GLU 41 + HG2 PRO 409 OK 20 93 - 21 - 3698/1.8=3, 738/2.3=3...(10) H GLU 41 + HG2 PRO 109 OK 19 93 - 20 - 3698/1.8=3, 738/2.3=2...(10) H VAL 104 + HG3 PRO 97 OK 13 95 - 14 - 729/2.3=3, 724/2.3=2...(4) H VAL 104 + HG3 PRO 397 OK 13 95 - 14 - 729/2.3=2, 724/2.3=2...(4) H LEU 73 + HG2 PRO 409 OK 12 92 - 13 - 319/2.3=6, 3698/1.8=1...(4) H LEU 73 + HG2 PRO 109 OK 11 92 - 12 - 319/2.3=6, 3698/1.8=1...(4) H LEU 73 - HG3 PRO 397 lone 9 90 - 10 - ~3389=2, ~1110=2...(6) H LEU 73 - HG3 PRO 97 lone 8 90 - 9 - ~3389=1, ~1110=1...(6) H ARG 124 - HG3 PRO 397 lone 6 69 - 9 - 1330/3.8=8 H ARG 124 - HG3 PRO 398 lone 6 67 - 9 - 1330/4.6=6, 1560/2.3=1 H ARG 124 - HG3 PRO 97 lone 6 69 - 9 - 1330/3.8=7 H ARG 124 - HG3 PRO 98 lone 6 67 - 8 - 1330/4.6=6 H GLU 41 - HG3 PRO 398 lone 5 89 - 5 - 3.6/1535=1 H GLU 41 - HG3 PRO 98 lone 4 89 - 5 - 3.6/1535=1 H GLU 41 - HG3 PRO 397 lone 3 92 - 3 - H GLU 41 - HG3 PRO 97 lone 3 92 - 3 - H GLY 121 - HG2 PRO 409 lone 3 97 - 3 - H GLY 121 - HG2 PRO 109 lone 3 97 - 3 - H ARG 70 - HG3 PRO 397 lone 2 90 - 2 - H ARG 70 - HG3 PRO 97 lone 2 90 - 2 - H GLY 121 - HG3 PRO 398 lone 2 93 - 2 - H GLY 121 - HG3 PRO 98 lone 2 93 - 2 - H LEU 73 - HG3 PRO 398 lone 2 88 - 2 - H LEU 73 - HG3 PRO 98 lone 2 88 - 2 - H ARG 70 - HG3 PRO 398 lone 2 88 - 2 - H ARG 70 - HG3 PRO 98 lone 2 88 - 2 - H GLY 121 - HG3 PRO 397 lone 1 95 - 2 - H GLY 121 - HG3 PRO 97 lone 1 95 - 2 - H ARG 124 - HG2 PRO 409 lone 1 71 - 1 - H ARG 124 - HG2 PRO 109 lone 1 71 - 1 - Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 4 out of 6 assignments used, quality = 0.96: H SER 111 + HB3 PRO 409 OK 69 100 - 69 - 553/2.3=18, 538/4.0=15...(18) H SER 111 + HB3 PRO 109 OK 66 100 - 67 - 553/2.3=17, 538/4.1=16...(17) H GLN 107 + HB3 PRO 109 OK 38 100 - 38 - 529/3.0=16, 1234/1.8=7...(7) H GLN 107 + HB3 PRO 409 OK 37 100 - 37 - 529/3.0=15, 1234/1.8=7...(7) HE21 GLN 107 - HB3 PRO 409 poor 7 65 - 10 - 3708/3.0=3, 3707/3.0=2...(5) HE21 GLN 107 - HB3 PRO 109 poor 7 65 - 10 - 3708/3.0=3, 3707/3.0=2...(5) 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 61 95 - 65 - 573/2.3=12, 2.9/3686=12...(18) H ALA 115 + HB3 PRO 109 OK 61 95 - 64 - 573/2.3=12, 2.9/3686=12...(18) H VAL 104 + HB3 PRO 109 OK 25 99 - 25 - 738/3.0=5, 3704/1.8=4...(11) H ARG 70 + HB3 PRO 409 OK 24 100 - 24 - 3704/1.8=4, 197/3.0=4...(12) H ARG 70 + HB3 PRO 109 OK 24 100 - 24 - 3704/1.8=4, 197/3.0=3...(12) H VAL 104 - HB3 PRO 409 OK 24 99 - 24 - 738/3.0=5, 3704/1.8=4...(11) H GLU 41 - HB3 PRO 409 OK 23 100 - 23 - 3.0/3687=3, 3704/1.8=3...(10) H GLU 41 - HB3 PRO 109 OK 22 100 - 22 - 3.0/3687=3, 3704/1.8=3...(10) H GLY 121 - HB3 PRO 409 lone 3 99 - 3 - H GLY 121 - HB3 PRO 109 lone 3 99 - 3 - H GLY 128 - HB3 PRO 409 lone 2 83 - 2 - H GLY 128 - HB3 PRO 109 lone 2 83 - 2 - Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 4 out of 12 assignments used, quality = 0.94: H SER 111 + HB2 PRO 409 OK 60 100 - 60 - 553/2.3=18, 538/4.0=15...(14) H SER 111 + HB2 PRO 109 OK 56 100 - 56 - 553/2.3=17, 538/4.1=16...(13) H GLN 107 + HB2 PRO 109 OK 43 100 - 43 - 529/3.0=16, 3700/1.8=7...(9) H GLN 107 + HB2 PRO 409 OK 42 100 - 42 - 529/3.0=15, 3700/1.8=7...(9) HE21 GLN 107 - HB3 PRO 426 OK 14 61 - 24 - ~1241=7, 1237/1.8=6...(6) HE21 GLN 107 - HB3 PRO 126 OK 14 61 - 23 - ~1241=7, 1237/1.8=6...(6) H GLN 107 - HB3 PRO 126 OK 10 98 - 11 - 1233/1.8=2, 1234=2...(5) H GLN 107 - HB3 PRO 426 OK 10 98 - 11 - 1233/1.8=2, 1234=2...(5) HE21 GLN 107 - HB2 PRO 409 poor 9 65 - 14 - 3708/3.0=3, 6.6/1234=2...(7) HE21 GLN 107 - HB2 PRO 109 poor 9 65 - 14 - 3708/3.0=3, 6.6/1234=2...(7) H SER 111 - HB3 PRO 426 lone 3 97 - 3 - H SER 111 - HB3 PRO 126 lone 3 97 - 3 - 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 61 95 - 65 - 573/2.3=12, 2.9/3686=12...(18) H ALA 115 + HB3 PRO 109 OK 61 95 - 64 - 573/2.3=12, 2.9/3686=12...(18) H VAL 104 + HB3 PRO 109 OK 25 99 - 25 - 738/3.0=5, 3704/1.8=4...(11) H ARG 70 + HB3 PRO 409 OK 24 100 - 24 - 3704/1.8=4, 197/3.0=4...(12) H ARG 70 + HB3 PRO 109 OK 24 100 - 24 - 3704/1.8=4, 197/3.0=3...(12) H VAL 104 - HB3 PRO 409 OK 24 99 - 24 - 738/3.0=5, 3704/1.8=4...(11) H GLU 41 - HB3 PRO 409 OK 23 100 - 23 - 3.0/3687=3, 3704/1.8=3...(10) H GLU 41 - HB3 PRO 109 OK 22 100 - 22 - 3.0/3687=3, 3704/1.8=3...(10) H GLY 121 - HB3 PRO 409 lone 3 99 - 3 - H GLY 121 - HB3 PRO 109 lone 3 99 - 3 - H GLY 128 - HB3 PRO 409 lone 2 83 - 2 - H GLY 128 - HB3 PRO 109 lone 2 83 - 2 - 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=8...(16) H ALA 115 + HB2 PRO 109 OK 45 95 - 48 - 573/2.3=8, 2.9/1684=8...(16) H VAL 104 + HB2 PRO 109 OK 22 99 - 23 - 4.7/4085=4, 738/3.0=4...(11) H ARG 70 + HB2 PRO 409 OK 22 100 - 22 - 989=3, 197/3.0=3...(8) H VAL 104 + HB2 PRO 409 OK 22 99 - 22 - 4.7/4085=4, 738/3.0=3...(10) H ARG 70 + HB2 PRO 109 OK 22 100 - 22 - 989=3, 197/3.0=3...(8) H GLU 41 + HB2 PRO 409 OK 18 100 - 18 - 118/2.3=2, 3701/1.8=2...(10) H GLU 41 + HB2 PRO 109 OK 17 100 - 17 - 118/2.3=2, 3703/1.8=2...(9) H GLU 41 + HB3 PRO 426 OK 13 98 - 13 - 3152/1.8=3, 4.0/3690=2...(5) H GLU 41 + HB3 PRO 126 OK 12 98 - 13 - 3152/1.8=3, 4.0/3690=2...(5) H VAL 104 - HB3 PRO 126 lone 9 97 - 10 - ~3587=2, 3152/1.8=2, 4.7/4085=1 H VAL 104 - HB3 PRO 426 lone 9 97 - 9 - ~3587=2, 3152/1.8=2, 4.7/4085=1 H ALA 115 - HB3 PRO 426 lone 3 90 - 3 - H ALA 115 - HB3 PRO 126 lone 3 90 - 3 - H GLY 121 - HB2 PRO 409 lone 2 99 - 2 - H GLY 121 - HB2 PRO 109 lone 2 99 - 2 - H ARG 70 - HB3 PRO 426 lone 2 98 - 2 - H ARG 70 - HB3 PRO 126 lone 2 98 - 2 - H GLY 128 - HB2 PRO 409 lone 1 83 - 1 - H GLY 128 - HB2 PRO 109 lone 1 83 - 1 - H GLY 121 - HB3 PRO 426 lone 1 97 - 1 - H GLY 121 - HB3 PRO 126 lone 1 97 - 1 - H GLY 128 - HB3 PRO 426 lone 0 78 - 1 - H GLY 128 - HB3 PRO 126 lone 0 78 - 1 - Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 2 out of 12 assignments used, quality = 0.94: H ARG 108 + HD2 PRO 109 OK 89 100 - 89 - 4.8=86, 4.6/3707=4...(7) H ARG 108 + HD2 PRO 409 OK 45 100 - 45 - 4.8/3678=10, 501=10...(13) H ARG 78 - HD2 PRO 409 OK 16 98 - 17 - 1026/4.5=3, 3709/1.8=2...(8) H ARG 78 - HD2 PRO 109 OK 16 98 - 17 - 1026/4.4=3, 3709/1.8=2...(7) H LEU 73 - HD2 PRO 409 OK 14 68 - 21 - 319/1.8=6, 318/3.8=5...(6) H LEU 73 - HD2 PRO 109 OK 14 68 - 20 - 319/1.8=5, 318/3.8=4...(6) H LEU 84 - HD2 PRO 409 poor 10 57 - 17 - 4.5/8316=3, 4.6/312=3...(5) H LEU 84 - HD2 PRO 109 poor 10 57 - 17 - 4.5/8316=3, 4.6/312=3...(5) H CYS 49 - HD2 PRO 409 lone 4 97 - 4 - H CYS 49 - HD2 PRO 109 lone 4 97 - 4 - H ARG 124 - HD2 PRO 409 lone 3 90 - 4 - H ARG 124 - HD2 PRO 109 lone 3 90 - 4 - Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 4 out of 6 assignments used, quality = 0.96: H GLN 107 + HD2 PRO 109 OK 60 100 - 60 - 491/4.8=21, 529/1.8=20...(10) H GLN 107 + HD2 PRO 409 OK 57 100 - 57 - 529/1.8=19, 491/4.8=13...(9) H SER 111 + HD2 PRO 409 OK 55 95 - 58 - 553/3.6=16, 3700/3.0=12...(15) H SER 111 + HD2 PRO 109 OK 54 95 - 57 - 553/3.6=15, 3700/3.0=11...(15) HE21 GLN 107 - HD2 PRO 409 OK 18 85 - 21 - 3708/1.8=4, 487/4.8=4...(10) HE21 GLN 107 - HD2 PRO 109 OK 17 85 - 20 - 3708/1.8=4, 508/3.8=3...(10) Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 4 out of 6 assignments used, quality = 0.96: H GLN 107 + HD3 PRO 109 OK 62 100 - 62 - 491/4.8=21, 529=20...(11) H GLN 107 + HD3 PRO 409 OK 59 100 - 60 - 529=18, 491/4.8=13...(11) H SER 111 + HD3 PRO 409 OK 53 95 - 56 - 553/3.6=16, 3700/3.0=12...(13) H SER 111 + HD3 PRO 109 OK 51 95 - 54 - 553/3.6=15, 3700/3.0=11...(13) HE21 GLN 107 - HD3 PRO 409 OK 27 85 - 32 - 3.8/3616=9, 6.6/529=8...(8) HE21 GLN 107 - HD3 PRO 109 OK 26 85 - 31 - 3.8/3616=10, 6.6/529=9...(8) 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 51 100 - 51 - 501/1.8=12, 4.8/3678=11...(12) H LEU 73 - HD3 PRO 409 OK 18 68 - 27 - 319=7, 318/3.8=5...(8) H LEU 73 - HD3 PRO 109 OK 18 68 - 26 - 319=6, 4.6/314=5...(8) H ARG 78 - HD3 PRO 409 OK 16 98 - 16 - 1026/4.5=3, 3706/1.8=3...(7) H ARG 78 - HD3 PRO 109 OK 16 98 - 16 - 1026/4.4=3, 3706/1.8=3...(7) H LEU 84 - HD3 PRO 409 lone 5 57 - 9 - 4.5/2996=2, 3706/1.8=2...(4) H LEU 84 - HD3 PRO 109 lone 5 57 - 9 - 4.5/2996=2, 3706/1.8=2 H CYS 49 - HD3 PRO 409 lone 5 97 - 5 - H CYS 49 - HD3 PRO 109 lone 5 97 - 5 - H ARG 124 - HD3 PRO 409 lone 4 90 - 5 - H ARG 124 - HD3 PRO 109 lone 4 90 - 4 - Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.17 A): 2 out of 12 assignments used, quality = 0.66: HA PRO 109 + HA2 GLY 410 OK 42 100 - 42 - 3693/3.0=11, 553/3.6=10...(10) HA PRO 109 + HA2 GLY 110 OK 41 100 - 41 - 3693/3.0=22, 553/3.6=10...(6) HA GLU 41 - HA2 GLY 410 lone 7 99 - 7 - 553/3.6=2, 560/3.0=2 HA GLU 41 - HA2 GLY 110 lone 7 99 - 7 - 553/3.6=2, 560/3.0=2 HA SER 79 - HA2 GLY 410 lone 2 95 - 2 - HB2 SER 79 - HA2 GLY 410 lone 2 95 - 2 - HA SER 79 - HA2 GLY 110 lone 2 95 - 2 - HB2 SER 79 - HA2 GLY 110 lone 2 95 - 2 - HA PRO 126 - HA2 GLY 410 lone 2 81 - 2 - HA PRO 126 - HA2 GLY 110 lone 1 81 - 2 - HA PHE 47 - HA2 GLY 410 lone 0 60 - 1 - HA PHE 47 - HA2 GLY 110 lone 0 60 - 1 - Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 5 out of 32 assignments used, quality = 0.97: HB2 PRO 112 + HA2 GLY 410 OK 56 100 - 56 - 1.8/3714=7, 1260/3.6=5...(21) HB2 PRO 112 + HA2 GLY 110 OK 53 100 - 53 - 1.8/3714=6, 3.9/3718=5...(21) QB GLU 114 + HA2 GLY 410 OK 49 89 - 56 - 3857/3.6=16, 3861/3.0=10...(15) QB GLU 114 + HA2 GLY 110 OK 48 89 - 55 - 3857/3.6=15, 3861/3.0=10...(14) HG2 PRO 109 + HA2 GLY 410 OK 45 98 - 46 - 3.8/3711=15, 2.3/3714=8...(10) HG2 PRO 109 - HA2 GLY 110 OK 40 98 - 41 - 3.8/3711=15, 2.3/3714=8...(8) QB GLU 85 - HA2 GLY 410 OK 20 68 - 29 - 3043/3.0=10, 3041/3.6=10...(6) QB GLU 85 - HA2 GLY 110 OK 20 68 - 29 - 3043/3.0=11, 3041/3.6=10...(4) HB2 LEU 118 - HA2 GLY 410 poor 10 73 - 14 - 3.1/3938=3, ~1257=2...(6) HB2 LEU 118 - HA2 GLY 110 poor 10 73 - 13 - 3.1/3938=3, ~1257=2...(5) HB3 PRO 58 - HA2 GLY 410 lone 6 78 - 7 - ~1252=1 HB3 PRO 58 - HA2 GLY 110 lone 6 78 - 7 - ~1252=1 QB PRO 75 - HA2 GLY 410 lone 4 99 - 4 - QB PRO 75 - HA2 GLY 110 lone 4 99 - 4 - QB GLN 105 - HA2 GLY 410 lone 4 100 - 4 - QB GLN 105 - HA2 GLY 110 lone 4 100 - 4 - HG3 PRO 97 - HA2 GLY 410 lone 4 100 - 4 - HG3 PRO 97 - HA2 GLY 110 lone 4 100 - 4 - QB GLN 59 - HA2 GLY 410 lone 3 95 - 3 - QB GLN 59 - HA2 GLY 110 lone 3 95 - 3 - HG3 PRO 98 - HA2 GLY 410 lone 3 100 - 3 - HG3 PRO 98 - HA2 GLY 110 lone 3 100 - 3 - QB GLU 67 - HA2 GLY 410 lone 2 71 - 3 - QB GLU 67 - HA2 GLY 110 lone 2 71 - 3 - HG3 PRO 40 - HA2 GLY 410 lone 2 93 - 2 - HG3 PRO 40 - HA2 GLY 110 lone 2 93 - 2 - QG PRO 126 - HA2 GLY 410 lone 2 60 - 3 - QG PRO 126 - HA2 GLY 110 lone 2 60 - 3 - HB2 GLU 60 - HA2 GLY 410 lone 1 60 - 2 - HB2 GLU 60 - HA2 GLY 110 lone 1 60 - 2 - HB3 PRO 38 - HA2 GLY 410 lone 1 89 - 2 - HB3 PRO 38 - HA2 GLY 110 lone 1 89 - 2 - Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.69 A): 8 out of 10 assignments used, quality = 0.77: QD1 LEU 89 + HA2 GLY 410 OK 22 93 - 23 - 3194/3.6=10, 3715/1.8=6...(4) QD1 LEU 89 + HA2 GLY 110 OK 20 93 - 22 - 3194/3.6=10, 3715/1.8=5 HG LEU 73 + HA2 GLY 410 OK 19 97 - 19 - 3715/1.8=5, 1264/3.6=4...(5) ?HB3 LEU 73 + HA2 GLY 410 OK 18 98 - 19 - 3715/1.8=6, 1264/3.6=6 HG LEU 73 + HA2 GLY 110 OK 17 97 - 18 - 3715/1.8=5, 1264/3.6=4...(5) ?HB3 LEU 73 + HA2 GLY 110 OK 17 98 - 17 - 1264/3.6=5, 3715/1.8=5 QD2 LEU 93 + HA2 GLY 410 OK 11 100 - 11 - 3715/1.8=3, 1258/3.0=3 QD2 LEU 93 + HA2 GLY 110 OK 11 100 - 11 - 3715/1.8=3, 1258/3.0=3 QD1 LEU 45 - HA2 GLY 410 lone 8 87 - 9 - 3194/3.6=3, 3715/1.8=2 QD1 LEU 45 - HA2 GLY 110 lone 7 87 - 8 - 3194/3.6=3, 3715/1.8=2 Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 4 out of 16 assignments used, quality = 0.97: HB3 PRO 109 + HA2 GLY 110 OK 66 100 - 66 - ~560=21, ~3693=20...(9) HB3 PRO 109 + HA2 GLY 410 OK 65 100 - 66 - 2.3/3711=19, 3700/3.6=11...(12) HB3 PRO 112 + HA2 GLY 410 OK 51 89 - 58 - 1261/3.6=9, 1.8/3712=6...(22) HB3 PRO 112 + HA2 GLY 110 OK 49 89 - 55 - 1261/3.6=7, 1.8/3712=5...(21) HB3 GLU 113 - HA2 GLY 410 OK 17 65 - 25 - 4.0/3718=5, 1255/3.0=3...(10) HB3 GLU 113 - HA2 GLY 110 OK 17 65 - 25 - 4.0/3718=5, 1255/3.0=3...(11) QB ALA 61 - HA2 GLY 410 lone 8 100 - 8 - 1261/3.6=2 QB ALA 61 - HA2 GLY 110 lone 7 100 - 7 - 1261/3.6=2 HG LEU 96 - HA2 GLY 410 lone 4 89 - 4 - HG LEU 96 - HA2 GLY 110 lone 3 89 - 4 - HB2 LYS 80 - HA2 GLY 410 lone 3 87 - 3 - HB2 LYS 80 - HA2 GLY 110 lone 3 87 - 3 - HB2 ARG 124 - HA2 GLY 410 lone 2 99 - 2 - HB2 ARG 124 - HA2 GLY 110 lone 2 99 - 2 - HB3 ARG 103 - HA2 GLY 410 lone 1 71 - 2 - HB3 ARG 103 - HA2 GLY 110 lone 1 71 - 2 - Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 8 out of 10 assignments used, quality = 0.77: QD1 LEU 89 + HA3 GLY 410 OK 22 93 - 23 - 3194/3.6=11, 3713/1.8=6...(4) QD1 LEU 89 + HA3 GLY 110 OK 20 93 - 21 - 3194/3.6=10, 3713/1.8=5 HG LEU 73 + HA3 GLY 410 OK 19 97 - 20 - 3713/1.8=5, 1264/3.6=4...(5) ?HB3 LEU 73 + HA3 GLY 410 OK 18 98 - 19 - 3713/1.8=6, 1264/3.6=6 HG LEU 73 + HA3 GLY 110 OK 18 97 - 18 - 3713/1.8=5, 1264/3.6=4...(5) ?HB3 LEU 73 + HA3 GLY 110 OK 16 98 - 17 - 3713/1.8=5, 1264/3.6=5 QD2 LEU 93 + HA3 GLY 410 OK 11 100 - 11 - 3713/1.8=3, 1258/3.0=3 QD2 LEU 93 + HA3 GLY 110 OK 10 100 - 10 - 3713/1.8=3, 1258/3.0=3 QD1 LEU 45 - HA3 GLY 410 lone 8 87 - 9 - 3194/3.6=3, 3713/1.8=2 QD1 LEU 45 - HA3 GLY 110 lone 7 87 - 8 - 3194/3.6=3, 3713/1.8=2 Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 110 + HA3 GLY 110 OK 99 99 - 100 Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: H SER 111 + HA2 GLY 110 OK 99 99 - 100 - 3.6=100 H SER 111 + HA2 GLY 410 OK 59 99 - 59 - 538/3.0=16, 3719/1.8=12...(12) H GLN 107 - HA2 GLY 410 lone 9 92 - 10 - 538/3.0=3, 528=2, 3719/1.8=1 H GLN 107 - HA2 GLY 110 lone 9 92 - 9 - 538/3.0=3, 528=2, 3719/1.8=1 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 + HA2 GLY 110 OK 100 100 - 100 - 3.0=100 H GLY 110 + HA2 GLY 410 OK 50 100 - 50 - 538/3.6=10, 3720/1.8=8...(13) H GLU 113 - HA2 GLY 410 OK 24 99 - 24 - 537/3.6=6, 3720/1.8=3...(6) H GLU 113 - HA2 GLY 110 OK 23 99 - 23 - 537/3.6=5, 3720/1.8=3...(6) 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 + HA3 GLY 110 OK 99 99 - 100 - 3.6=100 H SER 111 + HA3 GLY 410 OK 47 99 - 48 - 538/3.0=16, 3717/1.8=13...(10) H GLN 107 - HA3 GLY 410 lone 5 92 - 6 - 538/3.0=3, 3717/1.8=2 H GLN 107 - HA3 GLY 110 lone 5 92 - 6 - 538/3.0=3, 3717/1.8=2 Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 1 out of 6 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 - 100 - 3.0=100 H GLY 110 - HA3 GLY 410 OK 40 96 - 42 - 538/3.6=10, 3718/1.8=9...(10) H GLU 113 - HA3 GLY 410 OK 14 100 - 14 - 537/3.6=6, 3718/1.8=4, 3.0/480=1 H GLU 113 - HA3 GLY 110 OK 13 100 - 13 - 537/3.6=5, 3718/1.8=4, 3.0/480=1 H VAL 88 - HA3 GLY 410 lone 0 60 - 1 - H VAL 88 - HA3 GLY 110 lone 0 60 - 1 - 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 52 100 - 52 - 3727=10, 3.0/3723=9...(14) HA3 GLY 110 - HB3 SER 411 OK 21 60 - 36 - 1.8/3722=10, 3.6/3724=4...(12) HA3 GLY 110 - HB3 SER 111 OK 15 60 - 25 - 1.8/3722=7, 3.0/3725=3...(9) HA ARG 108 - HB3 SER 411 OK 10 99 - 10 - 554/4.0=2, 2.9/500=1, 3.3/3632=1 HA ARG 108 - HB3 SER 111 lone 10 99 - 10 - 554/3.8=2, 2.9/500=1 HA ALA 61 - HB3 SER 411 lone 5 99 - 5 - ~3740=1 HA ALA 61 - HB3 SER 111 lone 5 99 - 5 - ~3740=1 HA GLN 107 - HB3 SER 411 lone 5 87 - 6 - 3.0/3724=1, 3.6/500=1 HA GLN 107 - HB3 SER 111 lone 5 87 - 6 - 3.0/3724=1 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 1 89 - 1 - HA ARG 123 - HB3 SER 111 lone 1 89 - 1 - 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): 0 out of 20 assignments used, low quality = 0.44: HA2 GLY 110 - HB3 SER 411 OK 30 76 - 39 - 3728/1.8=7, 3.6/3724=7...(10) HA2 GLY 110 - HB3 SER 111 OK 21 76 - 27 - 3728/1.8=6, 3.0/3725=5...(8) HA ARG 48 - HB3 SER 411 lone 4 99 - 4 - 3.6/757=1 HA ARG 48 - HB3 SER 111 lone 3 99 - 4 - 3.6/757=1 QA GLY 128 - HB3 SER 411 lone 3 100 - 3 - QA GLY 128 - HB3 SER 111 lone 3 100 - 3 - HA GLU 81 - HB3 SER 411 lone 2 98 - 2 - HA GLU 81 - HB3 SER 111 lone 2 98 - 2 - HD2 PRO 97 - HB3 SER 411 lone 2 73 - 2 - HD2 PRO 97 - HB3 SER 111 lone 1 73 - 2 - HD3 PRO 58 - HB3 SER 411 lone 1 65 - 2 - HD3 PRO 98 - HB3 SER 411 lone 1 99 - 1 - HD3 PRO 58 - HB3 SER 111 lone 1 65 - 2 - HD3 PRO 98 - HB3 SER 111 lone 1 99 - 1 - HA GLU 54 - HB3 SER 411 lone 1 97 - 1 - HA GLU 54 - HB3 SER 111 lone 1 97 - 1 - HD2 PRO 40 - HB3 SER 411 lone 1 100 - 1 - HD2 PRO 40 - HB3 SER 111 lone 1 100 - 1 - HD2 PRO 126 - HB3 SER 411 lone 1 83 - 1 - HD2 PRO 126 - HB3 SER 111 lone 1 83 - 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 - 3.0=100 HA SER 111 + HB3 SER 411 OK 67 100 - 68 - 3726/1.8=15, 3731=10...(17) 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 - 3.8=100 H SER 111 + HB3 SER 411 OK 77 100 - 77 - 3.0/3723=18, 551/3.0=16...(13) H GLN 107 - HB3 SER 411 OK 17 99 - 18 - 526/4.8=4, 3735/1.8=3...(4) H GLN 107 - HB3 SER 111 OK 17 99 - 17 - 526/4.9=4, 3735/1.8=3...(4) Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.66 A): 4 out of 6 assignments used, quality = 0.97: H GLU 113 + HB3 SER 411 OK 61 100 - 61 - 545/3.0=17, 550/1.8=17...(13) H GLY 110 + HB3 SER 411 OK 60 96 - 63 - 3.0/3722=15, 559/3.0=15...(14) H GLU 113 + HB3 SER 111 OK 57 100 - 57 - 545/3.0=16, 550/1.8=16...(11) H GLY 110 + HB3 SER 111 OK 52 96 - 55 - 538/3.8=15, 559/3.0=12...(14) H VAL 88 - HB3 SER 411 lone 5 60 - 9 - 3816/4.8=2, 3815/4.8=2 H VAL 88 - HB3 SER 111 lone 5 60 - 8 - 3816/4.9=2, 3815/4.9=2 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 - 3.0=100 HA SER 111 + HB2 SER 411 OK 72 100 - 72 - 3723/1.8=16, 3729=12...(20) 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 54 100 - 54 - 3721=11, 3723/3.0=9...(14) HA PRO 112 - HB2 SER 411 OK 33 90 - 36 - 3.5/550=7, 3.6/3734=6...(12) HA PRO 112 - HB2 SER 111 OK 28 90 - 31 - 3.6/3734=7, 3.5/550=6...(9) HD2 PRO 75 - HB2 SER 411 lone 10 100 - 10 - 2691=2, 1.8/2690=2 HD2 PRO 75 - HB2 SER 111 lone 10 100 - 10 - 2691=2, 1.8/2690=1 HA ILE 100 - HB2 SER 411 lone 2 92 - 2 - HA ILE 100 - HB2 SER 111 lone 2 92 - 2 - HA GLN 105 - HB2 SER 411 lone 2 78 - 2 - HA GLN 105 - HB2 SER 111 lone 2 78 - 2 - HA PHE 92 - HB2 SER 411 lone 2 100 - 2 - HA PHE 92 - HB2 SER 111 lone 2 100 - 2 - QA GLY 121 - HB2 SER 411 lone 1 85 - 1 - HB3 SER 79 - HB2 SER 111 lone 1 100 - 1 - HB3 SER 79 - HB2 SER 411 lone 1 100 - 1 - QA GLY 121 - HB2 SER 111 lone 1 85 - 1 - QA GLY 127 - HB2 SER 411 lone 1 63 - 1 - QA GLY 127 - HB2 SER 111 lone 1 63 - 1 - HA ARG 46 - HB2 SER 411 lone 1 92 - 1 - HA ARG 46 - HB2 SER 111 lone 1 92 - 1 - HA GLN 71 - HB2 SER 411 lone 1 89 - 1 - HA GLN 71 - HB2 SER 111 lone 1 89 - 1 - HA GLN 91 - HB2 SER 411 lone 1 68 - 1 - HA GLN 91 - HB2 SER 111 lone 1 68 - 1 - Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 4 out of 22 assignments used, quality = 0.90: HD3 PRO 112 + HB2 SER 111 OK 51 60 - 84 - 4.9=57, 1.8/3734=15...(17) HD3 PRO 112 + HB2 SER 411 OK 44 60 - 73 - 1.8/3734=13, 3.8/3726=11...(22) HA2 GLY 110 + HB2 SER 411 OK 42 90 - 47 - 3722/1.8=15, 3.6/554=7...(10) HA2 GLY 110 + HB2 SER 111 OK 37 90 - 41 - 3.6/554=12, 3722/1.8=10...(10) QA GLY 128 - HB2 SER 411 lone 5 100 - 5 - 3722/1.8=1, 3499/550=1 QA GLY 128 - HB2 SER 111 lone 5 100 - 5 - 3722/1.8=1, 3499/550=1 HA ARG 48 - HB2 SER 411 lone 4 100 - 4 - 3722/1.8=2 HA ARG 48 - HB2 SER 111 lone 4 100 - 4 - 3722/1.8=2 HD2 PRO 97 - HB2 SER 411 lone 3 89 - 3 - HD2 PRO 97 - HB2 SER 111 lone 2 89 - 3 - HD3 PRO 58 - HB2 SER 411 lone 2 83 - 3 - HD3 PRO 58 - HB2 SER 111 lone 2 83 - 2 - HA GLU 81 - HB2 SER 411 lone 2 100 - 2 - HA GLU 81 - HB2 SER 111 lone 2 100 - 2 - HA GLU 54 - HB2 SER 111 lone 2 100 - 2 - HA GLU 54 - HB2 SER 411 lone 2 100 - 2 - HD3 PRO 98 - HB2 SER 411 lone 2 100 - 2 - HD3 PRO 98 - HB2 SER 111 lone 2 100 - 2 - HD2 PRO 126 - HB2 SER 411 lone 1 95 - 1 - HD2 PRO 126 - HB2 SER 111 lone 1 95 - 1 - HD2 PRO 40 - HB2 SER 411 lone 1 97 - 1 - HD2 PRO 40 - HB2 SER 111 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 - 3.0=100 HB2 SER 111 + HA SER 411 OK 56 100 - 56 - 3726=11, 1.8/3723=10...(20) HA3 GLY 110 - HA SER 411 OK 23 60 - 38 - 3.6/551=6, 3.0/559=5...(17) HA3 GLY 110 - HA SER 111 OK 15 60 - 25 - 3.0/559=4, ~538=3...(11) HA ARG 108 - HA SER 411 lone 8 99 - 8 - 554/2.9=2 HA ARG 108 - HA SER 111 lone 7 99 - 8 - 554/3.0=2 HA ALA 61 - HA SER 411 lone 5 99 - 5 - HA ALA 61 - HA SER 111 lone 5 99 - 5 - HA GLN 107 - HA SER 411 lone 4 87 - 4 - HA GLN 107 - HA SER 111 lone 4 87 - 4 - HA LEU 122 - HA SER 411 lone 2 100 - 2 - HA LEU 122 - HA SER 111 lone 2 100 - 2 - HB THR 56 - HA SER 411 lone 1 85 - 1 - HB THR 56 - HA SER 111 lone 1 85 - 1 - HA ARG 123 - HA SER 411 lone 1 89 - 1 - HA ARG 123 - HA SER 111 lone 1 89 - 1 - Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 3 out of 30 assignments used, quality = 0.99: HD3 PRO 112 + HA SER 111 OK 94 95 - 99 - 3.8=98, 1.8/3732=17...(22) HD3 PRO 112 + HA SER 411 OK 72 95 - 76 - 3764=18, 1.8/3765=15...(26) HA2 GLY 110 + HA SER 411 OK 52 100 - 52 - 3.6/551=9, 3.0/559=9...(14) HA2 GLY 110 - HA SER 111 OK 36 100 - 36 - 3.0/559=7, ~538=5...(12) HA GLU 113 - HA SER 411 OK 29 81 - 36 - 3.0/545=11, 3.6/572=8...(10) HA GLU 113 - HA SER 111 OK 27 81 - 34 - 3.0/545=11, 3.6/572=8...(9) 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 4 100 - 4 - 3760/3.8=1 HD2 PRO 97 - HA SER 111 lone 4 100 - 4 - 3760/3.8=1 QA GLY 128 - HA SER 411 lone 4 85 - 5 - 3499/545=1 QA GLY 128 - HA SER 111 lone 4 85 - 5 - HA ARG 48 - HA SER 411 lone 2 92 - 2 - HA ARG 48 - HA SER 111 lone 2 92 - 2 - HA GLU 81 - HA SER 411 lone 2 93 - 2 - HA GLU 81 - HA SER 111 lone 2 93 - 2 - HA VAL 104 - HA SER 411 lone 2 78 - 2 - HA VAL 104 - HA SER 111 lone 2 78 - 2 - HA ARG 66 - HA SER 411 lone 2 85 - 2 - HA ARG 66 - HA SER 111 lone 2 85 - 2 - HD3 PRO 98 - HA SER 411 lone 1 90 - 2 - HD3 PRO 98 - HA SER 111 lone 1 90 - 2 - HD2 PRO 126 - HA SER 411 lone 1 100 - 1 - HD2 PRO 126 - HA SER 111 lone 1 100 - 1 - HA GLU 54 - HA SER 411 lone 1 96 - 1 - HA GLU 54 - HA SER 111 lone 1 96 - 1 - HA LYS 80 - HA SER 411 lone 1 60 - 2 - HA LYS 80 - HA SER 111 lone 1 60 - 2 - HD2 PRO 40 - HA SER 411 lone 1 68 - 1 - HD2 PRO 40 - HA SER 111 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 - 3.0=100 HA PRO 112 + HA SER 111 OK 72 98 - 74 - 4.8=46, 3.6/3732=11...(16) HB3 SER 111 + HA SER 411 OK 71 100 - 71 - 3723=19, 1.8/3726=15...(17) HA PRO 112 + HA SER 411 OK 57 98 - 58 - 3.6/3765=10, 3.5/545=10...(16) HD2 PRO 75 - HA SER 411 lone 9 97 - 9 - 2691/3.0=2, 3.8/3732=1 HD2 PRO 75 - HA SER 111 lone 8 97 - 9 - 2691/3.0=2, 3.8/3732=1 HA GLN 105 - HA SER 411 lone 3 92 - 4 - HA GLN 105 - HA SER 111 lone 3 92 - 3 - HA PHE 92 - HA SER 111 lone 2 100 - 2 - HA ILE 100 - HA SER 411 lone 2 78 - 3 - HA ILE 100 - HA SER 111 lone 2 78 - 3 - HA PHE 92 - HA SER 411 lone 2 100 - 2 - QA GLY 127 - HA SER 411 lone 2 81 - 2 - QA GLY 127 - HA SER 111 lone 2 81 - 2 - HA GLN 91 - HA SER 411 lone 2 85 - 2 - HA GLN 91 - HA SER 111 lone 2 85 - 2 - QA GLY 121 - HA SER 411 lone 2 96 - 2 - HB3 SER 79 - HA SER 411 lone 2 99 - 2 - HB3 SER 79 - HA SER 111 lone 2 99 - 2 - QA GLY 121 - HA SER 111 lone 1 96 - 1 - HA ARG 46 - HA SER 411 lone 1 99 - 1 - HA ARG 46 - HA SER 111 lone 1 99 - 1 - HA GLN 71 - HA SER 411 lone 1 97 - 1 - HA GLN 71 - HA SER 111 lone 1 97 - 1 - 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, 3733/3.0=9...(25) HD2 PRO 112 + HA SER 411 OK 74 100 - 74 - 3765=16, 1.8/3764=14...(27) HA ARG 74 - HA SER 411 OK 11 100 - 11 - 3761/3.8=2, 3733/3.0=1...(4) HA ARG 74 - HA SER 111 OK 10 100 - 10 - 3761/3.8=2, 3733/3.0=1...(4) HA PHE 50 - HA SER 411 lone 5 99 - 5 - HA PHE 50 - HA SER 111 lone 4 99 - 4 - HA GLN 64 - HA SER 411 lone 4 95 - 4 - HA GLN 64 - HA SER 111 lone 4 95 - 4 - HA ALA 102 - HA SER 411 lone 3 100 - 3 - HA ALA 102 - HA SER 111 lone 3 100 - 2 - HA GLU 99 - HA SER 411 lone 1 87 - 2 - HA GLU 99 - HA SER 111 lone 1 87 - 2 - HA PRO 98 - HA SER 411 lone 1 63 - 1 - HA PRO 98 - HA SER 111 lone 1 63 - 1 - Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 3.97 A): 2 out of 16 assignments used, quality = 0.94: HD2 PRO 112 + HB3 SER 111 OK 80 99 - 82 - 4.9=55, 3732/3.0=14...(14) HD2 PRO 112 + HB3 SER 411 OK 71 99 - 72 - 3765/3.0=13, 3.8/3723=10...(18) HA ARG 74 - HB3 SER 411 OK 12 99 - 12 - 3734/1.8=2, 3761/4.8=2...(6) HA ARG 74 - HB3 SER 111 OK 11 99 - 12 - 3734/1.8=2, 3761/4.9=2...(5) HA PHE 50 - HB3 SER 411 lone 5 90 - 5 - 3.0/771=1 HA PHE 50 - HB3 SER 111 lone 5 90 - 5 - 3.0/771=1 HA GLN 64 - HB3 SER 411 lone 5 100 - 4 - HA GLN 64 - HB3 SER 111 lone 4 100 - 4 - HA ALA 102 - HB3 SER 411 lone 3 99 - 3 - HA ALA 102 - HB3 SER 111 lone 3 99 - 3 - HA GLU 99 - HB3 SER 411 lone 1 68 - 2 - HA GLU 99 - HB3 SER 111 lone 1 68 - 2 - HA TYR 52 - HB3 SER 411 lone 0 73 - 1 - HA TYR 52 - HB3 SER 111 lone 0 73 - 1 - HA ALA 63 - HB3 SER 411 lone 0 73 - 0 - HA ALA 63 - HB3 SER 111 lone 0 73 - 0 - Peak 3734 from c13no.peaks (4.14, 4.31, 64.83 ppm; 4.00 A): 2 out of 14 assignments used, quality = 0.95: HD2 PRO 112 + HB2 SER 111 OK 82 99 - 83 - 4.9=56, 3732/3.0=14...(19) HD2 PRO 112 + HB2 SER 411 OK 72 99 - 73 - 3765/3.0=13, 3.8/3726=11...(22) HA ARG 74 - HB2 SER 411 OK 12 98 - 12 - 3.0/312=2, 3733/1.8=2...(6) HA ARG 74 - HB2 SER 111 OK 12 98 - 12 - 3.0/312=2, 3.8/2691=2...(6) HA GLN 64 - HB2 SER 411 lone 6 81 - 8 - 3.0/2330=1, 3.6/207=1 HA GLN 64 - HB2 SER 111 lone 6 81 - 8 - 3.0/2330=1, 3.6/207=1 HA PHE 50 - HB2 SER 411 lone 4 100 - 4 - HA PHE 50 - HB2 SER 111 lone 4 100 - 4 - HA ALA 102 - HB2 SER 411 lone 2 98 - 2 - HA ALA 102 - HB2 SER 111 lone 2 98 - 2 - HA GLU 99 - HB2 SER 411 lone 1 97 - 1 - HA GLU 99 - HB2 SER 111 lone 1 97 - 1 - HA PRO 98 - HB2 SER 411 lone 1 83 - 1 - HA PRO 98 - HB2 SER 111 lone 1 83 - 1 - 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 - 3.8=100 H SER 111 + HB2 SER 411 OK 78 100 - 78 - 3.0/3726=19, 551/3.0=17...(15) H GLN 107 - HB2 SER 411 OK 17 99 - 17 - 526/4.8=5, 3724/1.8=4, 528/4.8=3 H GLN 107 - HB2 SER 111 OK 16 99 - 16 - 526/4.9=5, 3724/1.8=3, 528/4.9=3 Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 4 out of 6 assignments used, quality = 0.96: H GLY 110 + HB2 SER 411 OK 58 96 - 61 - 559/3.0=13, 538/4.0=13...(14) H GLU 113 + HB2 SER 411 OK 56 100 - 56 - 550=18, 545/3.0=16...(10) H GLU 113 + HB2 SER 111 OK 53 100 - 53 - 550=17, 545/3.0=15...(10) H GLY 110 + HB2 SER 111 OK 51 96 - 54 - 538/3.8=14, 559/3.0=11...(14) H VAL 88 - HB2 SER 411 lone 4 60 - 6 - 3816/4.8=2, 3815/4.8=2 H VAL 88 - HB2 SER 111 lone 4 60 - 6 - 3816/4.9=2, 3815/4.9=2 Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 6 out of 10 assignments used, quality = 0.72: QD1 LEU 89 + HA SER 411 OK 28 92 - 30 - 3193=16, 3194/2.9=8...(6) QD1 LEU 89 + HA SER 111 OK 27 92 - 30 - 3193=15, 3194/3.0=8...(6) ?HB3 LEU 73 + HA SER 411 OK 15 98 - 16 - 1264/2.9=5, 3753/3.8=3 HG LEU 73 + HA SER 411 OK 15 98 - 15 - 3753/3.8=4, 3775/3.8=4...(4) HG LEU 73 + HA SER 111 OK 15 98 - 15 - 3753/3.8=4, 3775/3.8=4...(4) ?HB3 LEU 73 + HA SER 111 OK 15 98 - 15 - 1264/3.0=5, 3753/3.8=3 QD2 LEU 93 - HA SER 411 lone 9 100 - 9 - 1264/2.9=2, 3753/3.8=1 QD2 LEU 93 - HA SER 111 lone 8 100 - 8 - 1264/3.0=2, 3753/3.8=1 QD1 LEU 45 - HA SER 411 lone 8 85 - 10 - 3193=4, 3194/2.9=2, ~3199=2 QD1 LEU 45 - HA SER 111 lone 8 85 - 9 - 3193=3, 3194/3.0=2, ~3199=2 Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 2 out of 30 assignments used, quality = 0.97: HB2 PRO 112 + HB3 SER 411 OK 85 100 - 86 - 3.0/3733=15, ~3767=13...(23) HB2 PRO 112 + HB3 SER 111 OK 81 100 - 81 - 3.0/3733=17, ~3734=13...(19) QB GLU 114 - HB3 SER 411 OK 27 95 - 28 - 3857/4.0=15, ~572=9, 3857/3724=2 QB GLU 114 - HB3 SER 111 OK 26 95 - 27 - 3857/3.8=15, ~572=9, 3857/557=2 HG2 PRO 109 - HB3 SER 411 OK 17 100 - 17 - ~3740=8, 2.3/3739=4, 1260/4.0=3 HG2 PRO 109 - HB3 SER 111 OK 16 100 - 17 - ~3740=7, 2.3/3739=4, 1260/3.8=3 QB PRO 75 - HB3 SER 411 OK 12 96 - 13 - ~2691=2, ~2690=2...(6) QB PRO 75 - HB3 SER 111 OK 12 96 - 12 - ~2691=2, ~2690=2...(5) QB GLU 85 - HB3 SER 111 OK 11 78 - 14 - 3041/3.8=11, 3041/557=1 QB GLU 85 - HB3 SER 411 OK 11 78 - 14 - 3041/4.0=10, 3041/3724=2 QB GLN 105 - HB3 SER 411 lone 5 99 - 5 - QB GLN 105 - HB3 SER 111 lone 5 99 - 5 - HG3 PRO 97 - HB3 SER 411 lone 4 100 - 5 - HG3 PRO 97 - HB3 SER 111 lone 4 100 - 4 - HG3 PRO 98 - HB3 SER 411 lone 3 100 - 3 - HG3 PRO 98 - HB3 SER 111 lone 3 100 - 2 - HB2 LEU 118 - HB3 SER 411 lone 2 83 - 3 - HB2 LEU 118 - HB3 SER 111 lone 2 83 - 3 - HB3 PRO 58 - HB3 SER 411 lone 2 68 - 3 - HB3 PRO 58 - HB3 SER 111 lone 2 68 - 3 - QB GLN 59 - HB3 SER 411 lone 2 98 - 2 - QB GLN 59 - HB3 SER 111 lone 2 98 - 2 - HB3 PRO 38 - HB3 SER 411 lone 2 81 - 2 - HG3 PRO 40 - HB3 SER 411 lone 2 97 - 2 - HG3 PRO 40 - HB3 SER 111 lone 2 97 - 2 - HB3 PRO 38 - HB3 SER 111 lone 2 81 - 2 - QB GLU 67 - HB3 SER 411 lone 2 81 - 2 - QB GLU 67 - HB3 SER 111 lone 1 81 - 2 - HB2 GLU 60 - HB3 SER 411 lone 1 71 - 2 - HB2 GLU 60 - HB3 SER 111 lone 1 71 - 2 - Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 2 out of 18 assignments used, quality = 0.93: HB3 PRO 112 + HB3 SER 411 OK 76 93 - 82 - 3.0/3733=14, ~3767=11...(22) HB3 PRO 112 + HB3 SER 111 OK 72 93 - 77 - 3.0/3733=16, ~3734=11...(18) HB3 PRO 109 - HB3 SER 411 OK 27 99 - 27 - 3700/4.0=8, 4.1/3725=7...(7) HB3 PRO 109 - HB3 SER 111 OK 25 99 - 25 - 3700/3.8=8, 4.1/3725=6...(6) QB ALA 61 - HB3 SER 411 OK 12 100 - 12 - 3740/1.8=2, 1603/4.8=1...(4) QB ALA 61 - HB3 SER 111 OK 11 100 - 11 - 3740/1.8=2, 1603/4.9=1...(4) HB3 GLU 113 - HB3 SER 411 OK 11 73 - 15 - 4.0/3725=7, 3773/4.8=2...(4) HB3 GLU 113 - HB3 SER 111 OK 10 73 - 14 - 4.0/3725=7, 3773/4.9=2...(4) HB2 ARG 74 - HB3 SER 411 poor 8 65 - 12 - 3.0/3733=2, 3773/4.8=2...(7) HB2 ARG 74 - HB3 SER 111 poor 8 65 - 12 - 3.0/3733=2, 3773/4.9=2...(7) HB2 LYS 80 - HB3 SER 411 lone 3 81 - 4 - HB2 LYS 80 - HB3 SER 111 lone 3 81 - 4 - HG LEU 96 - HB3 SER 411 lone 3 83 - 3 - HG LEU 96 - HB3 SER 111 lone 2 83 - 3 - HB3 ARG 103 - HB3 SER 411 lone 2 78 - 3 - HB3 ARG 103 - HB3 SER 111 lone 2 78 - 3 - HB2 ARG 124 - HB3 SER 411 lone 2 100 - 2 - HB2 ARG 124 - HB3 SER 111 lone 2 100 - 2 - Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.00 A): 0 out of 14 assignments used, low quality = 0.37: HB3 PRO 109 - HB2 SER 411 OK 21 92 - 23 - 3700/4.0=8, 4.1/3736=8...(5) HB3 PRO 109 - HB2 SER 111 OK 20 92 - 22 - 3700/3.8=8, 4.1/3736=7...(5) QB ALA 61 - HB2 SER 411 poor 8 78 - 10 - 1261/4.0=1, 1603/4.8=1 QB ALA 61 - HB2 SER 111 lone 8 78 - 10 - 1261/3.8=1, 1603/4.9=1 HB2 LEU 122 - HB2 SER 411 lone 5 76 - 6 - HB2 LEU 122 - HB2 SER 111 lone 4 76 - 6 - HB2 LYS 80 - HB2 SER 411 lone 2 100 - 2 - HB2 LYS 80 - HB2 SER 111 lone 2 100 - 2 - HG LEU 96 - HB2 SER 411 lone 2 100 - 2 - HG LEU 96 - HB2 SER 111 lone 2 100 - 2 - QB ARG 66 - HB2 SER 411 lone 2 97 - 2 - QB ARG 66 - HB2 SER 111 lone 2 97 - 2 - HB2 ARG 124 - HB2 SER 411 lone 1 68 - 1 - HB2 ARG 124 - HB2 SER 111 lone 1 68 - 1 - Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 8 out of 24 assignments used, quality = 0.74: HG3 GLU 114 + HA PRO 412 OK 23 100 - 23 - 5.0/3803=7, 3866/3.6=7...(6) HG3 GLU 114 + HA PRO 112 OK 22 100 - 22 - 5.0/3803=7, 3866/3.5=6...(6) HG2 PRO 97 + HA PRO 412 OK 15 89 - 17 - 3758/3.6=3, 3387/2.3=2...(9) HG2 PRO 97 + HA PRO 112 OK 15 89 - 17 - 3758/3.6=3, 3387/2.3=2...(9) HB2 LEU 89 + HA PRO 412 OK 14 100 - 14 - 4.0/3805=5, 3.1/3744=2...(4) HB2 LEU 89 + HA PRO 112 OK 14 100 - 14 - 4.0/3805=5, 3.1/3744=2...(4) HG2 PRO 58 + HA PRO 412 OK 10 99 - 10 - 2.3/1035=1 HG2 PRO 58 + HA PRO 112 OK 10 99 - 10 - 2.3/1035=1 HB2 GLN 64 - HA PRO 412 lone 6 90 - 6 - HB2 GLN 64 - HA PRO 112 lone 5 90 - 6 - HB2 PRO 38 - HA PRO 412 lone 4 100 - 4 - HB2 PRO 38 - HA PRO 112 lone 4 100 - 4 - HG3 GLU 85 - HA PRO 412 lone 4 99 - 4 - HG3 GLU 85 - HA PRO 112 lone 4 99 - 4 - HG3 GLU 67 - HA PRO 412 lone 4 95 - 4 - HG3 GLU 67 - HA PRO 112 lone 3 95 - 4 - HB VAL 119 - HA PRO 112 lone 3 100 - 3 - HB VAL 119 - HA PRO 412 lone 3 100 - 3 - QG GLU 54 - HA PRO 412 lone 2 100 - 2 - QG GLU 54 - HA PRO 112 lone 2 100 - 2 - HG3 GLU 76 - HA PRO 412 lone 2 89 - 2 - HG3 GLU 76 - HA PRO 112 lone 2 89 - 2 - HG2 PRO 40 - HA PRO 412 lone 2 100 - 2 - HG2 PRO 40 - HA PRO 112 lone 2 100 - 2 - Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 4 out of 8 assignments used, quality = 0.95: HG LEU 62 + HA PRO 412 OK 80 99 - 81 - ~8264=17, ~8266=16...(24) HG LEU 62 + HA PRO 112 OK 55 99 - 56 - 2.1/3745=9, 2.1/3746=7...(20) QB ALA 115 + HA PRO 412 OK 30 100 - 30 - 2.9/3804=7, 3.7/3805=4...(8) QB ALA 115 + HA PRO 112 OK 29 100 - 29 - 2.9/3804=7, 3.7/3805=4...(8) HB3 LEU 45 - HA PRO 112 lone 4 97 - 4 - HB3 LEU 45 - HA PRO 412 lone 4 97 - 4 - ?HB3 LEU 73 - HA PRO 412 lone 0 77 - 1 - ?HB3 LEU 73 - HA PRO 112 lone 0 77 - 1 - Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 14 out of 22 assignments used, quality = 0.94: QG1 VAL 88 + HA PRO 112 OK 38 100 - 38 - 3796/2.3=6, 3794/2.3=6...(10) QG1 VAL 88 + HA PRO 412 OK 38 100 - 38 - 3796/2.3=6, 3794/2.3=5...(10) QG2 ILE 100 + HA PRO 412 OK 22 99 - 22 - 3796/2.3=3, 3777/3.8=3...(8) QG2 ILE 100 + HA PRO 112 OK 22 99 - 22 - 3796/2.3=3, 3777/3.8=3...(8) QD2 LEU 118 + HA PRO 412 OK 20 98 - 21 - 3938/3.6=2, 3796/2.3=2...(7) QD2 LEU 118 + HA PRO 112 OK 20 98 - 21 - 3938/3.6=2, 3796/2.3=2...(7) QD1 LEU 118 + HA PRO 412 OK 12 68 - 17 - 3941/3.6=2, ~3796=1...(6) QD1 LEU 118 + HA PRO 112 OK 12 68 - 17 - 3941/3.6=2, ~3796=1...(6) QG1 VAL 77 + HA PRO 112 OK 11 100 - 11 - 3796/2.3=1 QG1 VAL 77 + HA PRO 412 OK 11 100 - 11 - QD1 ILE 100 + HA PRO 412 OK 11 68 - 16 - 3796/2.3=2, 3794/2.3=2...(9) QD1 ILE 100 + HA PRO 112 OK 11 68 - 16 - 3796/2.3=2, 3794/2.3=2...(9) QD2 LEU 86 + HA PRO 412 OK 10 90 - 11 - 3796/2.3=1, 3794/2.3=1...(4) QD2 LEU 86 + HA PRO 112 OK 10 90 - 11 - 3796/2.3=1, 3794/2.3=1...(4) HB3 LEU 96 - HA PRO 412 poor 10 93 - 11 - 3796/2.3=1, 3794/2.3=1 HB3 LEU 96 - HA PRO 112 poor 10 93 - 11 - 3796/2.3=1, 3794/2.3=1 QG2 VAL 77 - HA PRO 112 lone 8 83 - 9 - QG2 VAL 77 - HA PRO 412 lone 8 83 - 9 - QD1 LEU 93 - HA PRO 112 poor 7 60 - 12 - 2.1/3278=2, 3279=1 QD1 LEU 93 - HA PRO 412 poor 7 60 - 12 - 2.1/3278=2, 3279=1 ?HB3 LEU 73 - HA PRO 112 lone 7 100 - 7 - 1272/3.5=1 ?HB3 LEU 73 - HA PRO 412 lone 7 100 - 7 - 1272/3.6=1 Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 6 out of 12 assignments used, quality = 0.77: QD1 LEU 84 + HA PRO 412 OK 26 93 - 28 - 8314/3.8=9, 3776/3.8=3...(8) QD1 LEU 84 + HA PRO 112 OK 25 93 - 27 - 8314/3.8=9, 3776/3.8=3...(7) QD1 LEU 65 + HA PRO 412 OK 23 100 - 24 - 2394=4, 3795/2.3=3...(7) QD1 LEU 65 + HA PRO 112 OK 23 100 - 23 - 2394=4, 3795/2.3=3...(7) ?HB3 LEU 73 + HA PRO 412 OK 16 96 - 17 - 3793/2.3=3, 3795/2.3=2...(5) ?HB3 LEU 73 + HA PRO 112 OK 16 96 - 16 - 3795/2.3=3, 3793/2.3=3...(5) QD1 LEU 87 - HA PRO 112 poor 10 93 - 11 - 3793/2.3=2, 3776/3.8=2 QD1 LEU 87 - HA PRO 412 poor 10 93 - 11 - 3793/2.3=2, 3776/3.8=1 QD2 LEU 89 - HA PRO 412 lone 8 90 - 9 - 4.7/3805=2, 3.1/3741=1...(4) QD2 LEU 89 - HA PRO 112 lone 8 90 - 9 - 4.7/3805=2, 3.1/3741=1...(4) QD2 LEU 45 - HA PRO 412 lone 2 73 - 3 - QD2 LEU 45 - HA PRO 112 lone 2 73 - 3 - Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 4 out of 4 assignments used, quality = 0.95: QD1 LEU 62 + HA PRO 412 OK 78 85 - 92 - ~8264=27, ~8266=26...(26) QD1 LEU 62 + HA PRO 112 OK 68 85 - 80 - 3792/2.3=16, 3791/2.3=16...(24) ?HB3 LEU 73 + HA PRO 412 OK 13 71 - 18 - 3792/2.3=3, 1274/3.6=3...(5) ?HB3 LEU 73 + HA PRO 112 OK 13 71 - 18 - 3792/2.3=3, 3791/2.3=3...(5) Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 2 out of 8 assignments used, quality = 0.98: QD2 LEU 62 + HA PRO 412 OK 90 100 - 90 - ~8265=24, ~8267=23...(25) QD2 LEU 62 + HA PRO 112 OK 78 100 - 78 - 2.1/3745=14, 2.1/3742=12...(22) QD1 LEU 73 - HA PRO 412 OK 40 100 - 40 - 3752/2.3=6, 3751/2.3=6...(11) QD1 LEU 73 - HA PRO 112 OK 39 100 - 39 - 3752/2.3=6, 3751/2.3=6...(11) HB3 ARG 44 - HA PRO 412 lone 6 96 - 7 - HB3 ARG 44 - HA PRO 112 lone 6 96 - 6 - ?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 = 0.99: QD2 LEU 62 + HG3 PRO 412 OK 88 100 - 88 - ~8265=22, ~8267=22...(26) QD2 LEU 62 + HG3 PRO 112 OK 75 100 - 75 - 2.1/3748=13, 3752/2.3=11...(22) QD1 LEU 73 + HG3 PRO 412 OK 46 100 - 46 - 3752/2.3=6, 3751/2.3=6...(15) QD1 LEU 73 + HG3 PRO 112 OK 46 100 - 46 - 3752/2.3=6, 3751/2.3=6...(15) HB3 ARG 44 - HG3 PRO 412 lone 6 96 - 6 - HB3 ARG 44 - HG3 PRO 112 lone 6 96 - 6 - ?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 = 0.95: QD1 LEU 62 + HG3 PRO 412 OK 78 85 - 92 - ~8264=28, ~8266=27...(27) QD1 LEU 62 + HG3 PRO 112 OK 69 85 - 81 - 3792/2.3=16, 3791/2.3=16...(25) ?HB3 LEU 73 + HG3 PRO 112 OK 11 71 - 15 - 3792/2.3=3, 3791/2.3=3...(4) ?HB3 LEU 73 + HG3 PRO 412 OK 11 71 - 15 - 3792/2.3=3, 3745/3.8=3...(4) 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 95 100 - 95 - ~8265=30, ~8267=29...(32) QD2 LEU 62 + HG2 PRO 112 OK 85 100 - 85 - 2.1/3750=15, 3752/2.3=13...(29) QD1 LEU 73 + HG2 PRO 412 OK 58 100 - 58 - 3747/1.8=8, 3752/2.3=7...(22) QD1 LEU 73 + HG2 PRO 112 OK 58 100 - 57 - 3747/1.8=8, 3751/2.3=7...(22) HB3 ARG 44 - HG2 PRO 412 lone 8 96 - 8 - HB3 ARG 44 - HG2 PRO 112 lone 8 96 - 8 - 3751/2.3=1 ?HB3 LEU 73 - HG2 PRO 412 lone 0 40 - 1 - ?HB3 LEU 73 - HG2 PRO 112 lone 0 40 - 1 - Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 62 + HG2 PRO 412 OK 93 96 - 97 - ~8268=37, ~8264=33...(30) QD1 LEU 62 + HG2 PRO 112 OK 82 96 - 86 - 3791/2.3=19, 3748/1.8=18...(26) ?HB3 LEU 73 - HG2 PRO 412 OK 12 70 - 16 - 3792/2.3=3, 3745/3.8=3...(4) ?HB3 LEU 73 - HG2 PRO 112 OK 12 70 - 16 - 3792/2.3=4, 3745/3.8=3...(4) Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 4 out of 8 assignments used, quality = 1.00: QD2 LEU 62 + HB3 PRO 412 OK 93 100 - 93 - ~8265=27, 2.1/3791=17...(34) QD2 LEU 62 + HB3 PRO 112 OK 86 100 - 87 - 2.1/3791=16, 3752/1.8=12...(33) QD1 LEU 73 + HB3 PRO 112 OK 50 100 - 50 - 3752/1.8=7, 3747/2.3=6...(18) QD1 LEU 73 + HB3 PRO 412 OK 49 100 - 49 - 3752/1.8=7, 3747/2.3=6...(17) HB3 ARG 44 - HB3 PRO 112 lone 7 96 - 7 - HB3 ARG 44 - HB3 PRO 412 lone 7 96 - 7 - ?HB3 LEU 73 - HB3 PRO 112 lone 0 40 - 1 - ?HB3 LEU 73 - HB3 PRO 412 lone 0 40 - 1 - Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 2 out of 16 assignments used, quality = 0.98: QD2 LEU 62 + HB2 PRO 412 OK 88 100 - 88 - ~8267=22, 2.1/3792=15...(32) QD2 LEU 62 + HB2 PRO 112 OK 80 100 - 80 - 2.1/3792=14, 3751/1.8=10...(27) QD1 LEU 73 - HB2 PRO 112 OK 43 100 - 43 - 3751/1.8=6, 3747/2.3=5...(17) QD1 LEU 73 - HB2 PRO 412 OK 43 100 - 43 - 3751/1.8=6, 3747/2.3=5...(16) HB3 ARG 44 - HB2 PRO 112 lone 5 96 - 5 - HB3 ARG 44 - HB2 PRO 412 lone 5 96 - 5 - QD1 LEU 73 - HB3 PRO 338 lone 2 87 - 2 - QD2 LEU 62 - HB3 PRO 338 lone 2 86 - 2 - QD2 LEU 62 - HB3 PRO 38 lone 2 86 - 2 - QD1 LEU 73 - HB3 PRO 38 lone 2 87 - 2 - HB3 ARG 44 - HB3 PRO 338 lone 0 79 - 1 - HB3 ARG 44 - HB3 PRO 38 lone 0 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 38 lone 0 30 - 0 - ?HB3 LEU 73 - HB3 PRO 338 lone 0 30 - 0 - Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 8 out of 10 assignments used, quality = 0.92: HG LEU 73 + HD3 PRO 412 OK 47 100 - 47 - 3775/1.8=8, ~3747=5...(20) HG LEU 73 + HD3 PRO 112 OK 46 100 - 46 - 3775/1.8=8, ~3747=4...(20) ?HB3 LEU 73 + HD3 PRO 412 OK 23 98 - 24 - 3775/1.8=5, 1264/4.8=5...(5) ?HB3 LEU 73 + HD3 PRO 112 OK 22 98 - 23 - 3775/1.8=5, 1264/4.8=4...(5) QD1 LEU 89 + HD3 PRO 412 OK 20 68 - 29 - 3193/3.8=9, 3194/4.8=5...(11) QD1 LEU 89 + HD3 PRO 112 OK 19 68 - 28 - 3193/3.8=9, 3194/4.8=5...(10) QD2 LEU 93 + HD3 PRO 412 OK 18 99 - 18 - 3775/1.8=3, 1264/4.8=2...(6) QD2 LEU 93 + HD3 PRO 112 OK 17 99 - 17 - 3775/1.8=3, 3278/3.6=2...(6) QD1 LEU 45 - HD3 PRO 412 lone 4 57 - 8 - 3193/3.8=2, 3194/4.8=1 QD1 LEU 45 - HD3 PRO 112 lone 4 57 - 7 - 3193/3.8=2, 3194/4.8=1 Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 4 out of 10 assignments used, quality = 0.97: HB3 LEU 62 + HD3 PRO 412 OK 75 78 - 96 - ~8268=27, ~8264=23...(32) HB3 LEU 62 + HD3 PRO 112 OK 60 78 - 77 - ~3748=10, ~3750=9...(26) HB3 LEU 65 + HD3 PRO 412 OK 43 95 - 45 - 3787/2.3=6, ~3776=4...(16) HB3 LEU 65 + HD3 PRO 112 OK 43 95 - 45 - 3787/2.3=6, ~3776=4...(16) HB3 LEU 89 - HD3 PRO 412 OK 21 100 - 22 - 3.1/3753=3, ~3775=2...(8) HB3 LEU 89 - HD3 PRO 112 OK 21 100 - 21 - 3.1/3753=3, 1.8/3758=2...(8) HB3 LEU 86 - HD3 PRO 412 OK 19 100 - 19 - 3787/2.3=2, 3774/1.8=2...(6) HB3 LEU 86 - HD3 PRO 112 OK 19 100 - 19 - 3787/2.3=2, 3774/1.8=2...(6) ?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=19, 1.8/3757=16...(37) HG LEU 84 - HD3 PRO 412 OK 43 99 - 43 - ~8314=14, 2.5/8248=5...(13) HG LEU 84 - HD3 PRO 112 OK 42 99 - 43 - ~8314=14, ~3776=5...(13) HB ILE 100 - HD3 PRO 112 OK 31 96 - 33 - 3483=3, 2.1/1616=3...(15) HB ILE 100 - HD3 PRO 412 OK 31 96 - 33 - 3483=3, 2.1/1616=3...(15) HB3 ARG 74 - HD3 PRO 412 OK 21 60 - 35 - 3.0/3761=3, ~2652=3...(22) HB3 ARG 74 - HD3 PRO 112 OK 21 60 - 35 - 3.0/3761=3, ~2652=3...(22) HG LEU 87 - HD3 PRO 112 OK 19 87 - 22 - 2.1/8226=4, ~3776=2...(11) HG LEU 87 - HD3 PRO 412 OK 19 87 - 22 - 2.1/8226=4, ~3776=2...(11) HG LEU 86 - HD3 PRO 412 OK 13 81 - 16 - ~3787=2, 3.0/3754=2...(7) HG LEU 86 - HD3 PRO 112 OK 13 81 - 16 - ~3787=2, 3.0/3754=2...(7) HG2 GLN 91 - HD3 PRO 412 OK 11 97 - 12 - 3222=2, 3.5/414=1, 1405/3.6=1 HG2 GLN 91 - HD3 PRO 112 OK 11 97 - 11 - 3.5/414=1, 3222=1 HG2 ARG 103 - HD3 PRO 412 lone 4 99 - 4 - HG2 ARG 103 - HD3 PRO 112 lone 4 99 - 4 - HB2 LEU 122 - HD3 PRO 412 lone 3 81 - 4 - HB2 LEU 122 - HD3 PRO 112 lone 3 81 - 4 - HB3 ARG 124 - HD3 PRO 412 lone 2 63 - 4 - HB3 ARG 124 - HD3 PRO 112 lone 2 63 - 4 - HG2 ARG 123 - HD3 PRO 412 lone 2 100 - 2 - HG2 ARG 123 - HD3 PRO 112 lone 2 100 - 2 - Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 2 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...(48) HB3 GLU 113 - HD3 PRO 412 OK 39 85 - 46 - 4.0/3816=5, ~3771=5...(22) HB3 GLU 113 - HD3 PRO 112 OK 36 85 - 43 - 4.0/3816=5, ~3771=4...(22) HB3 PRO 109 - HD3 PRO 412 OK 33 95 - 35 - 3700/4.8=6, 4.1/562=4...(11) HB3 PRO 109 - HD3 PRO 112 OK 32 95 - 34 - 3700/4.8=6, 4.1/562=4...(11) HB2 ARG 74 - HD3 PRO 412 OK 30 78 - 39 - 3.0/3761=3, 2652/1.8=3...(23) HB2 ARG 74 - HD3 PRO 112 OK 29 78 - 38 - 3.0/3761=3, 2652/1.8=3...(23) QB ALA 61 - HD3 PRO 412 OK 27 99 - 27 - 1603=3, 1604/3.6=2...(10) QB ALA 61 - HD3 PRO 112 OK 26 99 - 26 - 1603=3, 1604/3.6=2...(8) HG LEU 96 - HD3 PRO 112 poor 7 71 - 10 - 2.1/1751=1 HG LEU 96 - HD3 PRO 412 lone 7 71 - 10 - HB2 LYS 80 - HD3 PRO 412 lone 6 68 - 9 - ~2879=1 HB2 LYS 80 - HD3 PRO 112 lone 6 68 - 9 - HB2 ARG 124 - HD3 PRO 412 lone 5 100 - 4 - HB2 ARG 124 - HD3 PRO 112 lone 4 100 - 4 - HB3 ARG 103 - HD3 PRO 412 lone 4 89 - 4 - HB3 ARG 103 - HD3 PRO 112 lone 4 89 - 4 - QB ARG 46 - HD3 PRO 112 lone 3 71 - 5 - QB ARG 46 - HD3 PRO 412 lone 3 71 - 5 - 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...(37) HB3 CYS 69 - HD3 PRO 412 OK 12 87 - 14 - 2541=3, 1.8/2546=2...(4) HB3 CYS 69 - HD3 PRO 112 OK 12 87 - 13 - 2541=3, 1.8/2546=2...(4) HG2 GLN 59 - HD3 PRO 412 poor 8 73 - 10 - 5.0/834=1, 3.5/866=1, 2201/3.0=1 HG2 GLN 59 - HD3 PRO 112 lone 7 73 - 10 - 5.0/834=1, 3.5/866=1 Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 4.77 A): 12 out of 30 assignments used, quality = 0.92: HG2 PRO 97 + HD3 PRO 412 OK 38 100 - 39 - 2.3/3759=8, ~3771=5...(19) HG2 PRO 97 + HD3 PRO 112 OK 38 100 - 39 - 2.3/3759=8, ~3771=5...(19) HG3 GLU 114 + HD3 PRO 412 OK 17 87 - 19 - 3863/4.8=8, 5.0/571=3...(4) HG3 GLU 114 + HD3 PRO 112 OK 16 87 - 19 - 3863/4.8=8, 5.0/571=3...(4) QB GLN 107 + HD3 PRO 412 OK 15 97 - 16 - ~526=4, 3.3/528=3...(6) QB GLN 107 + HD3 PRO 112 OK 15 97 - 16 - ~526=4, 3.3/528=3...(6) HB2 LEU 89 + HD3 PRO 412 OK 15 78 - 19 - 3.1/3753=3, ~3787=2...(7) HB2 LEU 89 + HD3 PRO 112 OK 14 78 - 19 - 3.1/3753=3, ~3787=2...(7) HG2 PRO 58 + HD3 PRO 412 OK 13 65 - 20 - 2.3/3759=3, ~2137=3...(5) HG2 PRO 58 + HD3 PRO 112 OK 13 65 - 20 - 2.3/3759=3, ~2137=3...(5) HB2 GLN 64 + HD3 PRO 412 OK 11 100 - 11 - 4.3/203=2, 160/1.8=1...(4) HB2 GLN 64 + HD3 PRO 112 OK 11 100 - 11 - 4.3/203=2, 160/1.8=1...(4) HB2 PRO 38 - HD3 PRO 412 lone 7 81 - 9 - 2.2/3759=2, ~3771=1 HB2 PRO 38 - HD3 PRO 112 lone 7 81 - 9 - 2.2/3759=2, ~3771=1 HG3 GLU 85 - HD3 PRO 112 lone 5 60 - 8 - 3036/4.8=5 HG3 GLU 85 - HD3 PRO 412 lone 5 60 - 8 - 3036/4.8=5 HB2 PRO 126 - HD3 PRO 412 lone 5 73 - 6 - 2.2/3759=1 HB2 PRO 126 - HD3 PRO 112 lone 5 73 - 6 - 2.2/3759=1 HB VAL 119 - HD3 PRO 112 lone 4 87 - 5 - HB VAL 119 - HD3 PRO 412 lone 4 87 - 4 - QG GLU 125 - HD3 PRO 412 lone 3 90 - 3 - QG GLU 125 - HD3 PRO 112 lone 3 90 - 3 - QG GLU 54 - HD3 PRO 112 lone 2 73 - 3 - QG GLU 54 - HD3 PRO 412 lone 2 73 - 3 - HG2 GLU 41 - HD3 PRO 412 lone 2 63 - 3 - HG2 GLU 41 - HD3 PRO 112 lone 2 63 - 3 - HG2 PRO 40 - HD3 PRO 112 lone 1 81 - 2 - HG2 PRO 40 - HD3 PRO 412 lone 1 81 - 2 - HG3 GLU 76 - HD3 PRO 412 lone 1 100 - 1 - HG3 GLU 76 - HD3 PRO 112 lone 1 100 - 1 - Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 4 out of 22 assignments used, quality = 0.60: HB3 PRO 97 + HD3 PRO 412 OK 28 90 - 31 - 3771/1.8=6, 2.3/3758=4...(16) HB3 PRO 97 + HD3 PRO 112 OK 28 90 - 31 - 3771/1.8=6, 2.3/3758=4...(16) HB3 PRO 58 + HD3 PRO 412 OK 13 73 - 17 - ~2137=3, 4.0/834=1...(7) HB3 PRO 58 + HD3 PRO 112 OK 13 73 - 17 - ~2137=3, 4.0/834=1...(6) QG PRO 38 - HD3 PRO 412 lone 6 100 - 6 - 3771/1.8=1 QG PRO 38 - HD3 PRO 112 lone 6 100 - 6 - 3771/1.8=1 QB GLU 99 - HD3 PRO 412 lone 6 100 - 6 - 3771/1.8=1 QB GLU 99 - HD3 PRO 112 lone 6 100 - 6 - 3771/1.8=1 HB2 GLN 101 - HD3 PRO 412 lone 5 99 - 5 - HB2 GLN 101 - HD3 PRO 112 lone 4 99 - 4 - QG PRO 126 - HD3 PRO 412 lone 4 89 - 5 - HG3 GLN 101 - HD3 PRO 412 lone 4 100 - 4 - QG PRO 126 - HD3 PRO 112 lone 4 89 - 5 - HG3 GLN 101 - HD3 PRO 112 lone 4 100 - 4 - HB2 GLU 41 - HD3 PRO 412 lone 3 100 - 3 - HB2 GLU 41 - HD3 PRO 112 lone 3 100 - 3 - HB2 GLU 125 - HD3 PRO 412 lone 2 99 - 2 - HB2 GLU 125 - HD3 PRO 112 lone 2 99 - 2 - HB3 PRO 38 - HD3 PRO 412 lone 2 60 - 3 - ~3771=1 HB3 PRO 38 - HD3 PRO 112 lone 2 60 - 3 - ~3771=1 HG LEU 68 - HD3 PRO 412 lone 1 97 - 2 - HG LEU 68 - HD3 PRO 112 lone 1 97 - 2 - Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 2 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 - 89 - 3761=14, 2.3/3770=11...(41) HA GLU 113 - HD2 PRO 412 OK 42 96 - 44 - 3.0/549=10, 3854/3.0=3...(20) HA GLU 113 - HD2 PRO 112 OK 36 96 - 38 - 3.0/549=8, 3.0/3771=3...(17) HA2 GLY 110 - HD2 PRO 412 OK 35 98 - 36 - 3717/4.8=5, 3730/3.8=3...(21) HA2 GLY 110 - HD2 PRO 112 OK 30 98 - 30 - 3.0/3815=3, ~480=2...(19) HD2 PRO 97 - HD2 PRO 412 OK 24 99 - 25 - 3.0/3771=4, ~3759=3...(12) HD2 PRO 97 - HD2 PRO 112 OK 24 99 - 25 - 3.0/3771=4, ~3759=3...(11) HD3 PRO 58 - HD2 PRO 412 OK 12 100 - 12 - 3.0/2137=1, ~3759=1 HD3 PRO 58 - HD2 PRO 112 OK 12 100 - 12 - 3.0/2137=1, ~3759=1 HA LEU 62 - HD2 PRO 412 OK 11 60 - 19 - 3.0/3774=5, ~3754=3...(9) HA LEU 62 - HD2 PRO 112 poor 9 60 - 15 - 3.0/3774=4, ~3754=2...(6) HA VAL 104 - HD2 PRO 112 lone 6 95 - 6 - 3.6/513=2 HA VAL 104 - HD2 PRO 412 lone 6 95 - 6 - 3.6/513=2 HA ARG 66 - HD2 PRO 112 lone 6 97 - 6 - HA ARG 66 - HD2 PRO 412 lone 5 97 - 6 - HD3 PRO 98 - HD2 PRO 412 lone 4 71 - 6 - 3.8/3771=3 HD3 PRO 98 - HD2 PRO 112 lone 4 71 - 6 - 3.8/3771=3 HD2 PRO 126 - HD2 PRO 412 lone 4 96 - 4 - HD2 PRO 126 - HD2 PRO 112 lone 4 96 - 4 - HA LYS 80 - HD2 PRO 412 lone 3 83 - 3 - HA LYS 80 - HD2 PRO 112 lone 3 83 - 3 - QA GLY 128 - HD2 PRO 412 lone 3 63 - 4 - ~288=1 QA GLY 128 - HD2 PRO 112 lone 3 63 - 4 - ~288=1 HA ARG 48 - HD2 PRO 412 lone 2 73 - 3 - HA ARG 48 - HD2 PRO 112 lone 2 73 - 3 - HA GLU 81 - HD2 PRO 412 lone 2 76 - 2 - HA GLU 81 - HD2 PRO 112 lone 2 76 - 2 - HA GLU 54 - HD2 PRO 412 lone 2 81 - 2 - HA GLU 54 - HD2 PRO 112 lone 2 81 - 2 - HA3 GLY 94 - HD2 PRO 112 lone 1 78 - 1 - HA3 GLY 94 - HD2 PRO 412 lone 1 78 - 1 - 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...(41) HA ARG 74 - HD3 PRO 412 OK 27 100 - 27 - 3781/2.3=3, 3783/2.3=3...(10) HA ARG 74 - HD3 PRO 112 OK 26 100 - 26 - 3781/2.3=3, 3783/2.3=3...(10) HA PHE 50 - HD3 PRO 412 OK 13 99 - 13 - ~776=2, 3781/2.3=1...(6) HA PHE 50 - HD3 PRO 112 OK 13 99 - 13 - ~776=2, 3781/2.3=1...(6) HA GLN 64 - HD3 PRO 412 lone 8 93 - 8 - 3.6/203=1 HA GLN 64 - HD3 PRO 112 lone 7 93 - 8 - 3.6/203=1 HA ALA 102 - HD3 PRO 412 lone 6 100 - 6 - 1587/3.0=1 HA ALA 102 - HD3 PRO 112 lone 6 100 - 6 - 1587/3.0=1 HA GLU 99 - HD3 PRO 412 lone 5 89 - 6 - HA GLU 99 - HD3 PRO 112 lone 5 89 - 6 - HA PRO 98 - HD3 PRO 412 lone 2 65 - 3 - HA PRO 98 - HD3 PRO 112 lone 2 65 - 3 - Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.45 A): 2 out of 18 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 92 98 - 94 - 4.9=77, 3734/1.8=17...(18) HB2 SER 111 + HD3 PRO 412 OK 81 98 - 82 - 3.0/3764=16, 3734/1.8=15...(22) HA3 GLY 110 - HD3 PRO 412 OK 38 83 - 46 - 3719/4.8=6, 3.0/562=5...(21) HA3 GLY 110 - HD3 PRO 112 OK 33 83 - 40 - 3.6/558=6, 3.0/562=5...(20) HA ARG 108 - HD3 PRO 412 OK 13 92 - 15 - ~499=3, 3763/1.8=2...(7) HA ALA 61 - HD3 PRO 412 OK 13 90 - 15 - 3.6/878=2, 2.1/1603=2...(4) HA ARG 108 - HD3 PRO 112 OK 13 92 - 14 - ~499=3, 3763/1.8=2...(7) HA ALA 61 - HD3 PRO 112 OK 12 90 - 14 - 2.1/1603=2, 3.6/878=2...(4) HA GLN 107 - HD3 PRO 412 poor 9 65 - 14 - ~526=4, 3.0/528=3...(4) HA GLN 107 - HD3 PRO 112 poor 9 65 - 14 - ~526=3, 3.0/528=3...(4) HB THR 56 - HD3 PRO 412 lone 6 97 - 6 - ~1768=1, ~2110=1 HB THR 56 - HD3 PRO 112 lone 6 97 - 6 - ~1768=1, ~2110=1 HA LEU 122 - HD3 PRO 412 lone 4 97 - 4 - HA LEU 122 - HD3 PRO 112 lone 4 97 - 4 - 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 2 68 - 2 - HA ARG 123 - HD3 PRO 112 lone 1 68 - 2 - Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 2 out of 18 assignments used, quality = 0.97: HB2 SER 111 + HD2 PRO 112 OK 88 100 - 88 - 4.9=63, 1.8/3733=16...(20) HB2 SER 111 + HD2 PRO 412 OK 78 100 - 78 - 3734=17, 3.0/3765=14...(22) HA3 GLY 110 - HD2 PRO 412 OK 25 65 - 39 - 3719/4.8=4, 3.0/3815=4...(20) HA3 GLY 110 - HD2 PRO 112 OK 22 65 - 34 - 3.0/3815=4, 3762/1.8=3...(19) HA ARG 108 - HD2 PRO 412 OK 19 99 - 19 - 2.9/499=4, 3.8/3679=4...(7) HA ARG 108 - HD2 PRO 112 OK 18 99 - 19 - 2.9/499=4, 3.8/3679=4...(6) HA GLN 107 - HD2 PRO 412 OK 12 83 - 15 - 3.0/526=5, 3.6/499=3...(4) HA ALA 61 - HD2 PRO 412 OK 12 98 - 12 - ~1603=1, 3762/1.8=1...(5) HA GLN 107 - HD2 PRO 112 OK 12 83 - 15 - 3.0/526=5, 3.6/499=3...(4) HA ALA 61 - HD2 PRO 112 OK 12 98 - 12 - ~1603=1, 3762/1.8=1...(5) HB THR 56 - HD2 PRO 112 lone 5 89 - 5 - ~1768=1, ~2110=1 HB THR 56 - HD2 PRO 412 lone 5 89 - 5 - ~1768=1, ~2110=1 HA LEU 122 - HD2 PRO 412 lone 4 100 - 4 - HA LEU 122 - HD2 PRO 112 lone 4 100 - 4 - HA ALA 55 - HD2 PRO 412 lone 2 63 - 4 - HA ALA 55 - HD2 PRO 112 lone 2 63 - 4 - HA ARG 123 - HD2 PRO 412 lone 2 85 - 2 - HA ARG 123 - HD2 PRO 112 lone 2 85 - 2 - 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 76 99 - 77 - 3765/1.8=15, 3767/2.3=12...(26) 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 81 100 - 81 - 3732=17, 3764/1.8=16...(27) Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 2 out of 2 assignments used, quality = 0.93: HA SER 111 + HG3 PRO 412 OK 75 90 - 83 - 3764/2.3=19, 3767/1.8=18...(25) HA SER 111 + HG3 PRO 112 OK 71 90 - 78 - 3732/2.3=19, 3767/1.8=16...(24) Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.97: HA SER 111 + HG2 PRO 412 OK 86 100 - 86 - 3765/2.3=20, 3764/2.3=19...(25) HA SER 111 + HG2 PRO 112 OK 79 100 - 79 - 3732/2.3=21, 3766/1.8=16...(24) 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 84 97 - 87 - 4.9=62, 1.8/3734=16...(16) HA PRO 112 + HD2 PRO 412 OK 84 100 - 84 - 485/2.3=13, 1036=12...(25) HB3 SER 111 + HD2 PRO 412 OK 76 97 - 78 - 3733=17, 3.0/3765=14...(18) HD2 PRO 75 - HD2 PRO 412 OK 19 90 - 21 - 2684/2.3=2, 4.8/2654=2...(10) HD2 PRO 75 - HD2 PRO 112 OK 19 90 - 21 - 2684/2.3=2, 4.8/2654=2...(10) HA GLN 105 - HD2 PRO 412 OK 14 97 - 15 - 3.0/513=2, 3.6/522=2...(4) HA GLN 105 - HD2 PRO 112 OK 14 97 - 14 - 3.0/513=2, 3.6/522=2...(4) HA ILE 100 - HD2 PRO 112 OK 10 65 - 16 - ~3777=2, 3.0/3772=2...(9) HA ILE 100 - HD2 PRO 412 OK 10 65 - 16 - ~3777=2, 3.0/3772=2...(9) HA PHE 92 - HD2 PRO 112 lone 9 98 - 9 - ~1166=2, 1042/3.0=1, 1052/2.3=1 HA PHE 92 - HD2 PRO 412 lone 8 98 - 8 - ~1166=2, 1042/3.0=1 HA GLN 59 - HD2 PRO 112 lone 6 63 - 10 - ~834=1, ~3811=1 HA GLN 91 - HD2 PRO 112 lone 6 93 - 6 - 379/2.3=1 HA GLN 91 - HD2 PRO 412 lone 6 93 - 6 - 379/2.3=1 HA GLN 59 - HD2 PRO 412 lone 6 63 - 9 - ~834=1, ~3811=1 QA GLY 127 - HD2 PRO 112 lone 6 90 - 6 - ~288=2 QA GLY 127 - HD2 PRO 412 lone 6 90 - 6 - ~288=2 HA ARG 46 - HD2 PRO 112 lone 4 100 - 4 - HA ARG 46 - HD2 PRO 412 lone 4 100 - 4 - QA GLY 121 - HD2 PRO 412 lone 3 99 - 3 - QA GLY 121 - HD2 PRO 112 lone 3 99 - 3 - HA GLN 71 - HD2 PRO 412 lone 2 100 - 2 - HA GLN 71 - HD2 PRO 112 lone 2 100 - 2 - HB3 SER 79 - HD2 PRO 412 lone 1 95 - 2 - HB3 SER 79 - HD2 PRO 112 lone 1 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 86 97 - 88 - 4.9=63, 3733/1.8=16...(15) HA PRO 112 + HD3 PRO 412 OK 83 100 - 83 - 485/2.3=13, ~488=10...(25) HB3 SER 111 + HD3 PRO 412 OK 75 97 - 78 - 3.0/3764=14, 3733/1.8=14...(18) HD2 PRO 75 - HD3 PRO 412 OK 17 90 - 19 - 3.8/3761=3, 2684/2.3=2...(9) HD2 PRO 75 - HD3 PRO 112 OK 16 90 - 18 - 3.8/3761=2, 2684/2.3=2...(9) HA ILE 100 - HD3 PRO 112 OK 13 65 - 20 - 3.2/1616=2, 3.0/3755=2...(11) HA GLN 105 - HD3 PRO 412 OK 13 97 - 13 - 3.6/524=2, 3.0/515=2...(5) HA ILE 100 - HD3 PRO 412 OK 13 65 - 20 - 3.2/1616=2, 3.0/3755=2...(11) HA GLN 105 - HD3 PRO 112 OK 13 97 - 13 - 3.6/524=2, 3.0/515=2...(5) HA PHE 92 - HD3 PRO 112 OK 11 98 - 12 - ~1166=2, 1042/3.0=1, 1052/2.3=1 HA PHE 92 - HD3 PRO 412 OK 11 98 - 11 - ~1166=2, 1042/3.0=1 HA GLN 59 - HD3 PRO 112 poor 9 63 - 15 - 2.9/834=2, ~3811=1, 486/3.0=1 HA GLN 59 - HD3 PRO 412 poor 9 63 - 14 - 2.9/834=2, ~3811=1 HA GLN 91 - HD3 PRO 112 lone 8 93 - 9 - 379/2.3=1, 3.6/3222=1 HA GLN 91 - HD3 PRO 412 lone 8 93 - 9 - 379/2.3=1, 3.6/3222=1 QA GLY 127 - HD3 PRO 412 lone 6 90 - 7 - 2.5/288=2 QA GLY 127 - HD3 PRO 112 lone 6 90 - 7 - 2.5/288=2 HA ARG 46 - HD3 PRO 112 lone 4 100 - 4 - HA ARG 46 - HD3 PRO 412 lone 4 100 - 4 - QA GLY 121 - HD3 PRO 412 lone 3 99 - 3 - QA GLY 121 - HD3 PRO 112 lone 3 99 - 3 - HA GLN 71 - HD3 PRO 412 lone 2 100 - 2 - HA GLN 71 - HD3 PRO 112 lone 2 100 - 2 - HB3 SER 79 - HD3 PRO 412 lone 2 95 - 2 - HB3 SER 79 - HD3 PRO 112 lone 2 95 - 2 - 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 96 100 - 96 - 1050/2.3=20, 488/3.0=17...(37) HB3 CYS 69 - HD2 PRO 412 lone 6 71 - 9 - 2541/1.8=2, ~2546=2...(4) HB3 CYS 69 - HD2 PRO 112 lone 6 71 - 9 - 2541/1.8=2, ~2546=2...(4) Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.47 A): 4 out of 22 assignments used, quality = 0.73: HB3 PRO 97 + HD2 PRO 412 OK 30 98 - 31 - 3759/1.8=7, ~3758=3...(15) HB3 PRO 97 + HD2 PRO 112 OK 30 98 - 31 - 3759/1.8=7, ~3758=3...(15) HB2 GLU 113 + HD2 PRO 412 OK 27 65 - 42 - 4.0/549=12, 1.8/2652=4...(21) HB2 GLU 113 + HD2 PRO 112 OK 25 65 - 38 - 4.0/549=9, 1.8/2652=3...(21) QG PRO 38 - HD2 PRO 412 lone 7 100 - 7 - 3759/1.8=2 QG PRO 38 - HD2 PRO 112 lone 7 100 - 7 - 3759/1.8=2 QB GLU 99 - HD2 PRO 412 lone 6 100 - 6 - 3759/1.8=2 QB GLU 99 - HD2 PRO 112 lone 6 100 - 6 - 3759/1.8=2 HG3 GLN 101 - HD2 PRO 412 lone 4 98 - 4 - 3759/1.8=1 HG3 GLN 101 - HD2 PRO 112 lone 4 98 - 4 - 3759/1.8=1 HB2 GLN 101 - HD2 PRO 412 lone 4 95 - 4 - 3759/1.8=1 HB2 GLN 101 - HD2 PRO 112 lone 4 95 - 4 - 3759/1.8=1 QG PRO 126 - HD2 PRO 412 lone 4 73 - 5 - 3759/1.8=1 QG PRO 126 - HD2 PRO 112 lone 4 73 - 5 - 3759/1.8=1 HB2 GLU 41 - HD2 PRO 412 lone 3 99 - 3 - HB2 GLU 41 - HD2 PRO 112 lone 3 99 - 3 - HB2 GLU 125 - HD2 PRO 412 lone 2 92 - 2 - HB2 GLU 125 - HD2 PRO 112 lone 2 92 - 2 - HG LEU 68 - HD2 PRO 412 lone 1 100 - 1 - HG LEU 68 - HD2 PRO 112 lone 1 100 - 1 - QB GLU 54 - HD2 PRO 112 lone 1 68 - 2 - QB GLU 54 - HD2 PRO 412 lone 1 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 94 100 - 94 - 1050/2.3=19, 1.8/3770=17...(36) HG LEU 84 - HD2 PRO 412 OK 39 99 - 40 - ~8314=13, ~3776=5...(13) HG LEU 84 - HD2 PRO 112 OK 39 99 - 39 - ~8314=13, ~3776=5...(13) HB ILE 100 - HD2 PRO 112 OK 24 96 - 26 - ~3777=2, 3755/1.8=2...(13) HB ILE 100 - HD2 PRO 412 OK 24 96 - 25 - 3755/1.8=2, ~3777=2...(13) HB3 ARG 74 - HD2 PRO 412 OK 22 60 - 38 - 1.8/2652=4, 2.5/2654=4...(23) HB3 ARG 74 - HD2 PRO 112 OK 22 60 - 37 - 1.8/2652=4, 2.5/2654=4...(22) HG LEU 87 - HD2 PRO 112 OK 16 87 - 18 - ~8226=3, ~3776=2...(11) HG LEU 87 - HD2 PRO 412 OK 16 87 - 18 - ~8226=3, ~3776=2...(10) HG LEU 86 - HD2 PRO 412 OK 12 81 - 14 - ~3787=2, 3.0/3774=1...(5) HG LEU 86 - HD2 PRO 112 OK 12 81 - 14 - ~3787=2, 3.0/3774=1...(5) HG2 GLN 91 - HD2 PRO 412 lone 9 97 - 9 - 3222/1.8=2, ~414=1 HG2 GLN 91 - HD2 PRO 112 lone 9 97 - 9 - 3222/1.8=2, ~414=1 HG2 ARG 103 - HD2 PRO 412 lone 3 99 - 3 - HG2 ARG 103 - HD2 PRO 112 lone 3 99 - 3 - HB2 LEU 122 - HD2 PRO 412 lone 2 81 - 3 - HB2 LEU 122 - HD2 PRO 112 lone 2 81 - 3 - HB3 ARG 124 - HD2 PRO 412 lone 2 63 - 3 - HB3 ARG 124 - HD2 PRO 112 lone 2 63 - 3 - HG2 ARG 123 - HD2 PRO 412 lone 2 100 - 2 - HG2 ARG 123 - HD2 PRO 112 lone 2 100 - 2 - Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A): 2 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...(47) HB3 GLU 113 - HD2 PRO 412 OK 39 85 - 46 - 4.0/549=11, 1.8/3771=6...(21) HB3 GLU 113 - HD2 PRO 112 OK 36 85 - 42 - 4.0/549=9, 1.8/3771=5...(21) HB3 PRO 109 - HD2 PRO 412 OK 32 95 - 34 - 3700/4.8=6, 3.0/3679=5...(11) HB3 PRO 109 - HD2 PRO 112 OK 31 95 - 33 - 3700/4.8=5, 3.0/3679=5...(11) HB2 ARG 74 - HD2 PRO 412 OK 31 78 - 40 - 1.8/2651=4, 2.5/2654=4...(22) HB2 ARG 74 - HD2 PRO 112 OK 30 78 - 39 - 1.8/2651=4, 2.5/2654=4...(22) QB ALA 61 - HD2 PRO 412 OK 17 99 - 17 - 1604/3.6=2, 1603/1.8=2...(4) QB ALA 61 - HD2 PRO 112 OK 17 99 - 17 - 1604/3.6=2, 1603/1.8=2...(5) HG LEU 96 - HD2 PRO 112 lone 6 71 - 8 - HG LEU 96 - HD2 PRO 412 lone 6 71 - 8 - HB2 ARG 124 - HD2 PRO 412 lone 4 100 - 4 - HB2 ARG 124 - HD2 PRO 112 lone 4 100 - 4 - HB2 LYS 80 - HD2 PRO 412 lone 4 68 - 6 - HB2 LYS 80 - HD2 PRO 112 lone 4 68 - 6 - QB ARG 46 - HD2 PRO 112 lone 3 71 - 5 - QB ARG 46 - HD2 PRO 412 lone 3 71 - 5 - HB3 ARG 103 - HD2 PRO 412 lone 3 89 - 3 - HB3 ARG 103 - HD2 PRO 112 lone 3 89 - 3 - Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 2 out of 10 assignments used, quality = 0.97: HB3 LEU 62 + HD2 PRO 412 OK 88 92 - 96 - ~8268=29, ~8264=25...(33) HB3 LEU 62 + HD2 PRO 112 OK 71 92 - 77 - ~3748=11, ~3750=10...(26) HB3 LEU 65 - HD2 PRO 112 OK 31 83 - 37 - 3754/1.8=6, ~3776=5...(13) HB3 LEU 65 - HD2 PRO 412 OK 30 83 - 37 - 3754/1.8=6, ~3776=4...(13) HB3 LEU 89 - HD2 PRO 412 OK 17 100 - 18 - 3.1/3775=3, 3754/1.8=3...(8) HB3 LEU 89 - HD2 PRO 112 OK 17 100 - 17 - 3.1/3775=3, 3754/1.8=3...(8) HB3 LEU 86 - HD2 PRO 412 OK 17 98 - 17 - 3754/1.8=3, 3787/2.3=1...(6) HB3 LEU 86 - HD2 PRO 112 OK 17 98 - 17 - 3754/1.8=3, 3787/2.3=1...(6) ?HB3 LEU 73 - HD2 PRO 412 lone 2 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): 8 out of 10 assignments used, quality = 0.92: HG LEU 73 + HD2 PRO 412 OK 47 100 - 47 - 3753/1.8=9, ~3747=5...(20) HG LEU 73 + HD2 PRO 112 OK 46 100 - 46 - 3753/1.8=9, ~3747=5...(20) ?HB3 LEU 73 + HD2 PRO 412 OK 23 98 - 23 - 3753/1.8=5, 1264/4.8=5...(5) ?HB3 LEU 73 + HD2 PRO 112 OK 22 98 - 22 - 3753/1.8=5, 1264/4.8=5...(5) QD1 LEU 89 + HD2 PRO 412 OK 19 68 - 28 - 3193/3.8=9, 3194/4.8=6...(11) QD1 LEU 89 + HD2 PRO 112 OK 19 68 - 28 - 3193/3.8=9, 3194/4.8=6...(11) QD2 LEU 93 + HD2 PRO 412 OK 18 99 - 18 - 3753/1.8=3, 1264/4.8=2...(7) QD2 LEU 93 + HD2 PRO 112 OK 18 99 - 18 - 3753/1.8=3, 3278/3.6=2...(7) QD1 LEU 45 - HD2 PRO 412 lone 4 57 - 7 - 3193/3.8=2, 3194/4.8=2 QD1 LEU 45 - HD2 PRO 112 lone 4 57 - 7 - 3193/3.8=2, 3194/4.8=2 Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 8 out of 12 assignments used, quality = 0.89: QD1 LEU 84 + HG3 PRO 412 OK 35 93 - 37 - 8314/1.8=15, 2995=3...(12) QD1 LEU 84 + HG3 PRO 112 OK 35 93 - 37 - 8314/1.8=15, 2995=3...(13) QD1 LEU 65 + HG3 PRO 112 OK 30 100 - 31 - 3795/2.3=3, 8284=3...(12) QD1 LEU 65 + HG3 PRO 412 OK 29 100 - 29 - 8284=3, 3795/2.3=3...(11) QD1 LEU 87 + HG3 PRO 112 OK 16 93 - 17 - 3793/2.3=1, 3795/2.3=1...(8) QD1 LEU 87 + HG3 PRO 412 OK 15 93 - 16 - 3793/2.3=1, 3795/2.3=1...(7) ?HB3 LEU 73 + HG3 PRO 112 OK 14 96 - 14 - 3744/3.8=3, 3795/2.3=3...(4) ?HB3 LEU 73 + HG3 PRO 412 OK 13 96 - 14 - 3744/3.8=3, 3793/2.3=2...(4) QD2 LEU 89 - HG3 PRO 112 poor 10 90 - 11 - 4.7/3813=2, 3793/2.3=1...(5) QD2 LEU 89 - HG3 PRO 412 poor 10 90 - 11 - 4.7/3813=2, ~3753=1...(5) QD2 LEU 45 - HG3 PRO 112 lone 2 73 - 3 - QD2 LEU 45 - HG3 PRO 412 lone 2 73 - 3 - Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 4 out of 22 assignments used, quality = 0.89: QG1 VAL 88 + HG3 PRO 112 OK 55 100 - 55 - 2.1/3778=12, ~3149=11...(15) QG1 VAL 88 + HG3 PRO 412 OK 53 100 - 53 - 2.1/3778=12, ~3149=11...(14) QG2 ILE 100 + HG3 PRO 112 OK 30 99 - 30 - 625=3, 3789/1.8=2...(13) QG2 ILE 100 + HG3 PRO 412 OK 29 99 - 29 - 625=3, 3789/1.8=2...(12) QD1 ILE 100 - HG3 PRO 112 OK 16 68 - 23 - 3.0/625=2, 2.1/627=2...(11) QD1 ILE 100 - HG3 PRO 412 OK 16 68 - 23 - 3.0/625=2, 2.1/627=2...(10) QD2 LEU 118 - HG3 PRO 112 OK 14 98 - 14 - 3938/2.3=2, 3796/2.3=2...(6) QD2 LEU 118 - HG3 PRO 412 OK 14 98 - 14 - 3938/2.3=2, 3796/2.3=2...(6) QD2 LEU 86 - HG3 PRO 112 OK 13 90 - 15 - ~3787=1, 3789/1.8=1...(4) QD2 LEU 86 - HG3 PRO 412 OK 13 90 - 14 - ~3787=1, 3789/1.8=1...(4) HB3 LEU 96 - HG3 PRO 112 poor 10 93 - 10 - 4.7/3378=1 HB3 LEU 96 - HG3 PRO 412 lone 9 93 - 10 - 4.7/3378=1 QD1 LEU 118 - HG3 PRO 112 poor 8 68 - 12 - 3941/2.3=2, ~3938=1 QD1 LEU 118 - HG3 PRO 412 poor 8 68 - 12 - 3941/2.3=2, ~3938=1 QG1 VAL 77 - HG3 PRO 112 lone 7 100 - 7 - QG1 VAL 77 - HG3 PRO 412 lone 6 100 - 6 - QD1 LEU 93 - HG3 PRO 112 lone 6 60 - 9 - ~3753=1, ~3775=1, 3.1/3779=1 QD1 LEU 93 - HG3 PRO 412 lone 5 60 - 9 - ~3753=1, ~3775=1, 3.1/3779=1 QG2 VAL 77 - HG3 PRO 112 lone 4 83 - 5 - ?HB3 LEU 73 - HG3 PRO 112 lone 4 100 - 4 - QG2 VAL 77 - HG3 PRO 412 lone 4 83 - 5 - ?HB3 LEU 73 - HG3 PRO 412 lone 4 100 - 4 - Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 2 out of 6 assignments used, quality = 0.81: QG2 VAL 88 + HG3 PRO 112 OK 57 99 - 58 - 3149/1.8=23, 2.1/3777=7...(15) QG2 VAL 88 + HG3 PRO 412 OK 55 99 - 56 - 3149/1.8=23, 2.1/3777=7...(14) QG1 VAL 119 - HG3 PRO 112 lone 4 68 - 6 - 3950/8268=2 QG1 VAL 119 - HG3 PRO 412 lone 3 68 - 4 - ?HB3 LEU 73 - HG3 PRO 412 lone 3 99 - 3 - 3788/1.8=1 ?HB3 LEU 73 - HG3 PRO 112 lone 2 99 - 2 - 3788/1.8=1 Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 4 out of 12 assignments used, quality = 0.88: HG LEU 62 + HG3 PRO 412 OK 57 63 - 91 - ~8264=23, ~8266=22...(30) HG LEU 62 + HG3 PRO 112 OK 45 63 - 72 - 2.1/3748=13, 2.1/3747=10...(26) HB3 LEU 65 + HG3 PRO 112 OK 29 90 - 32 - 3787/1.8=8, 3.1/3776=5...(12) HB3 LEU 65 + HG3 PRO 412 OK 28 90 - 31 - 3787/1.8=8, 3.1/3776=5...(12) HB3 LEU 86 - HG3 PRO 412 poor 9 65 - 14 - 3787/1.8=3, 3.1/3777=1 HB3 LEU 93 - HG3 PRO 412 lone 9 100 - 9 - 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 86 - HG3 PRO 112 poor 9 65 - 14 - 3787/1.8=3, 3.1/3777=1 HB3 LEU 45 - HG3 PRO 112 lone 3 71 - 4 - HB3 LEU 45 - HG3 PRO 412 lone 2 71 - 3 - ?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): 2 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 86 100 - 87 - 2.3/1050=15, 3757/1.8=11...(35) HA GLU 113 - HG3 PRO 412 OK 43 96 - 46 - ~549=5, 3.0/3814=5...(21) HA GLU 113 - HG3 PRO 112 OK 38 96 - 40 - ~549=4, 3.0/3814=4...(17) HA2 GLY 110 - HG3 PRO 412 OK 28 98 - 28 - 3714/2.3=2, 3760/2.3=2...(17) HA2 GLY 110 - HG3 PRO 112 OK 26 98 - 26 - 3714/2.3=2, 3.0/3814=2...(17) HD2 PRO 97 - HG3 PRO 412 OK 26 99 - 26 - 1.8/3378=3, ~3759=2...(14) HD2 PRO 97 - HG3 PRO 112 OK 26 99 - 26 - 1.8/3378=3, ~3759=2...(14) HA LEU 62 - HG3 PRO 412 OK 20 60 - 33 - 4.0/3748=8, 4.0/3747=6...(13) HA LEU 62 - HG3 PRO 112 OK 17 60 - 29 - 4.0/3748=7, 4.0/3747=5...(9) HD3 PRO 58 - HG3 PRO 112 OK 12 100 - 12 - ~2137=1, ~3759=1, 2153/2.3=1 HD3 PRO 58 - HG3 PRO 412 OK 12 100 - 12 - ~2137=1, ~3759=1, 2153/2.3=1 HA ARG 66 - HG3 PRO 112 lone 9 97 - 10 - 2429/3778=2 HA ARG 66 - HG3 PRO 412 lone 9 97 - 9 - 2429/3778=1 HA VAL 104 - HG3 PRO 112 lone 5 95 - 5 - HA VAL 104 - HG3 PRO 412 lone 5 95 - 5 - HD2 PRO 126 - HG3 PRO 412 lone 4 96 - 4 - HD2 PRO 126 - HG3 PRO 112 lone 4 96 - 4 - HA LYS 80 - HG3 PRO 112 lone 4 83 - 4 - HA LYS 80 - HG3 PRO 412 lone 4 83 - 4 - HD3 PRO 98 - HG3 PRO 412 lone 3 71 - 4 - 3.8/3393=1 HD3 PRO 98 - HG3 PRO 112 lone 3 71 - 4 - 3.8/3393=1 HA ARG 48 - HG3 PRO 112 lone 2 73 - 3 - HA ARG 48 - HG3 PRO 412 lone 2 73 - 3 - HA GLU 54 - HG3 PRO 112 lone 2 81 - 2 - HA GLU 54 - HG3 PRO 412 lone 2 81 - 2 - QA GLY 128 - HG3 PRO 112 lone 2 63 - 3 - ~288=1 QA GLY 128 - HG3 PRO 412 lone 2 63 - 3 - ~288=1 HA GLU 81 - HG3 PRO 112 lone 1 76 - 2 - HA GLU 81 - HG3 PRO 412 lone 1 76 - 2 - HA3 GLY 94 - HG3 PRO 112 lone 1 78 - 1 - HA3 GLY 94 - HG3 PRO 412 lone 1 78 - 1 - 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 89 100 - 89 - 2.3/1050=17, 3770/1.8=14...(35) HA ARG 74 - HG3 PRO 412 OK 32 100 - 32 - 3783/1.8=3, 3761/2.3=3...(14) HA ARG 74 - HG3 PRO 112 OK 31 100 - 31 - 3783/1.8=3, 3761/2.3=3...(14) HA PHE 50 - HG3 PRO 412 OK 14 99 - 15 - 3.0/776=4, 3799/2.3=2...(6) HA PHE 50 - HG3 PRO 112 OK 14 99 - 15 - 3.0/776=4, 3799/2.3=2...(6) HA ALA 102 - HG3 PRO 412 lone 6 100 - 6 - 1587/2.3=1 HA ALA 102 - HG3 PRO 112 lone 6 100 - 6 - 1587/2.3=1 HA GLU 99 - HG3 PRO 412 lone 5 89 - 6 - HA GLU 99 - HG3 PRO 112 lone 5 89 - 6 - HA GLN 64 - HG3 PRO 412 lone 5 93 - 6 - HA GLN 64 - HG3 PRO 112 lone 5 93 - 5 - HA PRO 98 - HG3 PRO 412 lone 2 65 - 2 - HA PRO 98 - HG3 PRO 112 lone 2 65 - 2 - Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 3 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 93 100 - 93 - 2.3/1050=18, 1.8/3770=15...(36) HA GLU 113 + HG2 PRO 412 OK 51 96 - 53 - ~549=7, 3.0/3812=6...(24) HA GLU 113 - HG2 PRO 112 OK 43 96 - 46 - ~549=5, ~1269=4...(21) HA2 GLY 110 - HG2 PRO 412 OK 33 98 - 34 - 3714/2.3=3, ~480=3...(17) HA2 GLY 110 - HG2 PRO 112 OK 31 98 - 32 - 3714/2.3=3, 3.0/3812=3...(17) HD2 PRO 97 - HG2 PRO 412 OK 29 99 - 30 - ~3759=3, ~3771=3...(15) HD2 PRO 97 - HG2 PRO 112 OK 29 99 - 30 - ~3759=3, ~3771=3...(15) HA LEU 62 - HG2 PRO 412 OK 20 60 - 33 - 4.0/3750=8, 4.0/3749=6...(13) HA LEU 62 - HG2 PRO 112 OK 17 60 - 28 - 4.0/3750=7, 4.0/3749=5...(12) HD3 PRO 58 - HG2 PRO 412 OK 15 100 - 15 - ~2137=2, ~3759=1...(4) HD3 PRO 58 - HG2 PRO 112 OK 15 100 - 15 - ~2137=2, ~3759=1...(4) HA ARG 66 - HG2 PRO 112 OK 13 97 - 13 - 2429/3149=2, 2429/3149=2 HA ARG 66 - HG2 PRO 412 OK 13 97 - 13 - 2429/3149=2, 2429/3149=2 HA VAL 104 - HG2 PRO 412 lone 6 95 - 6 - HA VAL 104 - HG2 PRO 112 lone 6 95 - 6 - HA LYS 80 - HG2 PRO 412 lone 5 83 - 6 - HA LYS 80 - HG2 PRO 112 lone 5 83 - 5 - HD2 PRO 126 - HG2 PRO 412 lone 4 96 - 4 - HD2 PRO 126 - HG2 PRO 112 lone 4 96 - 4 - HA ARG 48 - HG2 PRO 412 lone 3 73 - 4 - 1998/300=1 HA ARG 48 - HG2 PRO 112 lone 3 73 - 4 - 1998/300=1 HD3 PRO 98 - HG2 PRO 412 lone 2 71 - 4 - HD3 PRO 98 - HG2 PRO 112 lone 2 71 - 3 - QA GLY 128 - HG2 PRO 412 lone 2 63 - 3 - ~288=1 QA GLY 128 - HG2 PRO 112 lone 2 63 - 3 - ~288=1 HA GLU 81 - HG2 PRO 412 lone 2 76 - 2 - HA GLU 81 - HG2 PRO 112 lone 2 76 - 2 - HA GLU 54 - HG2 PRO 412 lone 1 81 - 2 - HA GLU 54 - HG2 PRO 112 lone 1 81 - 2 - HA3 GLY 94 - HG2 PRO 112 lone 1 78 - 2 - HA3 GLY 94 - HG2 PRO 412 lone 1 78 - 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 93 100 - 93 - 2.3/1050=17, 3770=16...(36) HA ARG 74 - HG2 PRO 412 OK 31 100 - 31 - 3781/1.8=4, 3761/2.3=3...(13) HA ARG 74 - HG2 PRO 112 OK 30 100 - 30 - 3781/1.8=4, 3761/2.3=3...(13) HA PHE 50 - HG2 PRO 412 OK 14 99 - 14 - ~776=3, 3781/1.8=2...(6) HA PHE 50 - HG2 PRO 112 OK 14 99 - 14 - ~776=3, 3799/2.3=2...(6) HA ALA 102 - HG2 PRO 412 lone 7 100 - 6 - 1587/2.3=2 HA ALA 102 - HG2 PRO 112 lone 6 100 - 6 - 1587/2.3=1 HA GLN 64 - HG2 PRO 412 lone 6 93 - 6 - HA GLN 64 - HG2 PRO 112 lone 5 93 - 6 - HA GLU 99 - HG2 PRO 412 lone 5 89 - 6 - HA GLU 99 - HG2 PRO 112 lone 5 89 - 5 - HA PRO 98 - HG2 PRO 412 lone 2 65 - 3 - HA PRO 98 - HG2 PRO 112 lone 2 65 - 2 - 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 92 100 - 93 - 488=21, 2.3/1050=15...(46) HG3 PRO 97 - HG2 PRO 412 OK 24 100 - 25 - ~3759=3, ~3771=3...(11) HG3 PRO 97 - HG2 PRO 112 OK 24 100 - 24 - ~3759=3, ~3771=2...(11) HG2 PRO 109 - HG2 PRO 412 OK 14 100 - 14 - ~3679=2, ~3673=2...(5) HG2 PRO 109 - HG2 PRO 112 OK 14 100 - 14 - ~3679=2, ~3673=2...(5) QB GLU 114 - HG2 PRO 412 OK 13 96 - 13 - ~3807=3, 1041/2.3=2...(6) QB GLU 114 - HG2 PRO 112 OK 12 96 - 13 - ~3807=3, 1041/2.3=2...(6) QB PRO 75 - HG2 PRO 412 OK 11 95 - 12 - ~2677=1, ~2684=1...(4) QB PRO 75 - HG2 PRO 112 OK 11 95 - 12 - 2697/8314=1, 2697/8314=1...(4) QB GLN 59 - HG2 PRO 112 OK 11 99 - 11 - 3.3/3811=1, 1041/2.3=1 QB GLN 59 - HG2 PRO 412 OK 10 99 - 10 - 3.3/3811=1 HB3 PRO 58 - HG2 PRO 412 poor 8 65 - 13 - ~2137=2, 4.0/3811=1 HB3 PRO 58 - HG2 PRO 112 poor 8 65 - 13 - ~2137=2, 4.0/3811=1 HB2 LEU 118 - HG2 PRO 412 lone 8 85 - 9 - ~3938=1, 3.1/3789=1 HB2 LEU 118 - HG2 PRO 112 lone 8 85 - 9 - ~3938=1, 3.1/3789=1 QB GLN 105 - HG2 PRO 412 lone 7 99 - 7 - QB GLN 105 - HG2 PRO 112 lone 7 99 - 7 - HB3 PRO 38 - HG2 PRO 412 lone 5 78 - 6 - 488=1 HB3 PRO 38 - HG2 PRO 112 lone 5 78 - 6 - 488=1 QB GLU 67 - HG2 PRO 412 lone 3 83 - 4 - QB GLU 67 - HG2 PRO 112 lone 3 83 - 4 - HG3 PRO 98 - HG2 PRO 412 lone 2 100 - 2 - HG3 PRO 98 - HG2 PRO 112 lone 2 100 - 2 - QB GLU 85 - HG2 PRO 412 lone 1 81 - 2 - QB GLU 85 - HG2 PRO 112 lone 1 81 - 2 - HG3 PRO 40 - HG2 PRO 412 lone 1 98 - 1 - HG3 PRO 40 - HG2 PRO 112 lone 1 98 - 1 - HB2 GLU 60 - HG2 PRO 412 lone 1 73 - 1 - HB2 GLU 60 - HG2 PRO 112 lone 1 73 - 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 85 98 - 87 - 1.8/488=14, 2.3/1050=14...(44) HB3 GLU 113 - HG2 PRO 412 OK 23 85 - 27 - 4.0/3812=3, ~3771=2...(15) HB3 GLU 113 - HG2 PRO 112 OK 20 85 - 24 - 4.0/3812=2, ~3771=2...(12) HB2 ARG 74 - HG2 PRO 412 OK 19 78 - 25 - 3.0/3783=2, 2652/2.3=2...(15) HB2 ARG 74 - HG2 PRO 112 OK 19 78 - 24 - 3.0/3783=2, 2652/2.3=2...(13) HB3 PRO 109 - HG2 PRO 412 OK 14 95 - 15 - 4.1/3812=2, ~3679=2...(6) HB3 PRO 109 - HG2 PRO 112 OK 14 95 - 15 - ~3679=1, 4.1/3812=1...(5) QB ALA 61 - HG2 PRO 412 OK 11 99 - 11 - 1604/3.8=1, 1603/2.3=1 QB ALA 61 - HG2 PRO 112 OK 10 99 - 10 - 1604/3.8=1, 1603/2.3=1 HG LEU 96 - HG2 PRO 112 lone 3 71 - 5 - HG LEU 96 - HG2 PRO 412 lone 3 71 - 5 - HB2 LYS 80 - HG2 PRO 412 lone 2 68 - 4 - HB2 LYS 80 - HG2 PRO 112 lone 2 68 - 3 - HB2 ARG 124 - HG2 PRO 412 lone 2 100 - 2 - HB2 ARG 124 - HG2 PRO 112 lone 2 100 - 2 - QB ARG 46 - HG2 PRO 112 lone 2 71 - 3 - QB ARG 46 - HG2 PRO 412 lone 2 71 - 3 - HB3 ARG 103 - HG2 PRO 412 lone 2 89 - 2 - HB3 ARG 103 - HG2 PRO 112 lone 2 89 - 2 - 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 85 100 - 85 - 1050=20, 2.3/488=12...(36) HG LEU 84 - HG2 PRO 412 OK 32 99 - 32 - 2.1/8314=14, ~3776=3...(12) HG LEU 84 - HG2 PRO 112 OK 32 99 - 32 - 2.1/8314=14, ~3776=3...(12) HB ILE 100 - HG2 PRO 112 OK 18 96 - 19 - 2.1/3789=2, ~3777=2...(7) HB ILE 100 - HG2 PRO 412 OK 18 96 - 19 - 2.1/3789=2, ~3777=2...(7) HB3 ARG 74 - HG2 PRO 412 OK 14 60 - 24 - 3.0/3783=2, 1.8/3785=2...(12) HB3 ARG 74 - HG2 PRO 112 OK 14 60 - 24 - 3.0/3783=2, 1.8/3785=2...(11) HG LEU 87 - HG2 PRO 112 OK 13 87 - 15 - ~3776=1, ~8226=1 HG LEU 87 - HG2 PRO 412 OK 13 87 - 15 - ~3776=1, ~8226=1 HG LEU 86 - HG2 PRO 112 poor 9 81 - 11 - 3.0/3787=2 HG LEU 86 - HG2 PRO 412 poor 9 81 - 11 - 3.0/3787=2 HG2 GLN 91 - HG2 PRO 412 lone 6 97 - 6 - HG2 GLN 91 - HG2 PRO 112 lone 6 97 - 6 - HG2 ARG 103 - HG2 PRO 412 lone 2 99 - 2 - HG2 ARG 103 - HG2 PRO 112 lone 2 99 - 2 - HB2 LEU 122 - HG2 PRO 412 lone 1 81 - 2 - HB3 ARG 124 - HG2 PRO 412 lone 1 63 - 2 - HB2 LEU 122 - HG2 PRO 112 lone 1 81 - 2 - HB3 ARG 124 - HG2 PRO 112 lone 1 63 - 2 - HG2 ARG 123 - HG2 PRO 412 lone 1 100 - 1 - HG2 ARG 123 - HG2 PRO 112 lone 1 100 - 1 - Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 6 out of 10 assignments used, quality = 0.75: HB3 LEU 65 + HG2 PRO 112 OK 35 98 - 36 - 3779/1.8=6, 3.1/3790=4...(14) HB3 LEU 65 + HG2 PRO 412 OK 35 98 - 36 - 3779/1.8=6, 3.1/3790=4...(14) HB3 LEU 86 + HG2 PRO 112 OK 13 83 - 16 - 3779/1.8=2, 3.1/3789=1...(4) HB3 LEU 86 + HG2 PRO 412 OK 13 83 - 16 - 3779/1.8=2, 3.1/3789=1 HB3 LEU 89 + HG2 PRO 412 OK 12 71 - 17 - 4.0/3811=5, ~3753=2...(6) HB3 LEU 89 + HG2 PRO 112 OK 12 71 - 17 - 4.0/3811=5, ~3753=2...(6) HB3 LEU 93 - HG2 PRO 412 lone 10 97 - 10 - 3779/1.8=2, ~3753=1, ~3775=1 HB3 LEU 93 - HG2 PRO 112 lone 10 97 - 10 - 3779/1.8=2, ~3753=1, ~3775=1 ?HB3 LEU 73 - HG2 PRO 412 lone 1 82 - 2 - ?HB3 LEU 73 - HG2 PRO 112 lone 1 82 - 2 - Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 2 out of 6 assignments used, quality = 0.93: QG2 VAL 88 + HG2 PRO 112 OK 73 99 - 74 - 3149=25, 3778/1.8=22...(21) QG2 VAL 88 + HG2 PRO 412 OK 72 99 - 73 - 3149=25, 3778/1.8=21...(21) ?HB3 LEU 73 - HG2 PRO 412 lone 4 99 - 4 - 3778/1.8=1 ?HB3 LEU 73 - HG2 PRO 112 lone 4 99 - 4 - 3778/1.8=1 QG1 VAL 119 - HG2 PRO 112 lone 4 68 - 6 - 3778/1.8=2 QG1 VAL 119 - HG2 PRO 412 lone 4 68 - 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 = 0.95: QG1 VAL 88 + HG2 PRO 112 OK 67 100 - 67 - 2.1/3149=22, ~3778=12...(22) QG1 VAL 88 + HG2 PRO 412 OK 66 100 - 66 - 2.1/3149=22, ~3778=11...(22) QG2 ILE 100 + HG2 PRO 112 OK 36 99 - 36 - 3777/1.8=4, 1610/3149=3...(18) QG2 ILE 100 + HG2 PRO 412 OK 36 99 - 36 - 3777/1.8=4, 1610/3149=3...(18) QD2 LEU 118 - HG2 PRO 412 OK 19 98 - 20 - 3938/2.3=3, 3796/2.3=2...(6) QD2 LEU 118 - HG2 PRO 112 OK 19 98 - 20 - 3938/2.3=3, 3796/2.3=2...(6) QD2 LEU 86 - HG2 PRO 412 OK 18 90 - 20 - 3.1/3787=3, 3777/1.8=2...(7) QD2 LEU 86 - HG2 PRO 112 OK 18 90 - 20 - 3.1/3787=3, 3777/1.8=2...(7) QD1 ILE 100 - HG2 PRO 112 OK 18 68 - 26 - 3777/1.8=2, ~3777=2...(16) QD1 ILE 100 - HG2 PRO 412 OK 18 68 - 26 - 3777/1.8=2, ~3777=2...(16) HB3 LEU 96 - HG2 PRO 112 OK 11 93 - 12 - 3777/1.8=1, 4.7/3782=1...(4) HB3 LEU 96 - HG2 PRO 412 OK 11 93 - 12 - 3777/1.8=1, 4.7/3782=1...(4) QD1 LEU 118 - HG2 PRO 112 OK 11 68 - 17 - 3941/2.3=2, ~3938=2...(8) QD1 LEU 118 - HG2 PRO 412 OK 11 68 - 17 - 3941/2.3=2, ~3938=2...(8) QG1 VAL 77 - HG2 PRO 112 lone 9 100 - 9 - 3796/2.3=1 QG1 VAL 77 - HG2 PRO 412 lone 9 100 - 9 - QD1 LEU 93 - HG2 PRO 412 poor 8 60 - 13 - 3.1/3787=2, ~3753=2, ~3775=2 QD1 LEU 93 - HG2 PRO 112 poor 8 60 - 13 - 3.1/3787=2, ~3753=2, ~3775=2 ?HB3 LEU 73 - HG2 PRO 112 lone 5 100 - 5 - ?HB3 LEU 73 - HG2 PRO 412 lone 5 100 - 5 - QG2 VAL 77 - HG2 PRO 112 lone 5 83 - 6 - QG2 VAL 77 - HG2 PRO 412 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 = 0.93: QD1 LEU 65 + HG2 PRO 412 OK 44 92 - 49 - 3.1/3787=8, 3776/1.8=6...(19) QD1 LEU 65 + HG2 PRO 112 OK 44 92 - 49 - 3.1/3787=8, 3776/1.8=6...(18) HG LEU 73 + HG2 PRO 412 OK 33 76 - 44 - 2.1/3749=6, ~3747=5...(18) HG LEU 73 + HG2 PRO 112 OK 33 76 - 44 - 2.1/3749=6, ~3747=5...(18) QD1 LEU 84 + HG2 PRO 412 OK 29 60 - 48 - 8314=14, 3776/1.8=7...(14) QD1 LEU 84 + HG2 PRO 112 OK 28 60 - 47 - 8314=14, 3776/1.8=7...(14) ?HB3 LEU 73 - HG2 PRO 412 OK 24 97 - 25 - 3744/3.8=4, 3753/2.3=4...(6) ?HB3 LEU 73 - HG2 PRO 112 OK 24 97 - 25 - 3744/3.8=4, 3753/2.3=4...(6) QD1 LEU 87 - HG2 PRO 112 OK 15 60 - 25 - 3776/1.8=3, ~8226=3...(9) QD1 LEU 87 - HG2 PRO 412 OK 15 60 - 25 - 3776/1.8=3, ~8226=3...(9) QD2 LEU 93 - HG2 PRO 412 poor 8 60 - 13 - 3.1/3787=2, 3753/2.3=2...(5) QD2 LEU 93 - HG2 PRO 112 poor 8 60 - 13 - 3.1/3787=2, 3753/2.3=2...(5) Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.19 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 62 + HB3 PRO 412 OK 90 96 - 94 - ~8264=27, ~8268=23...(35) QD1 LEU 62 + HB3 PRO 112 OK 81 96 - 85 - 3792/1.8=15, 3745/2.3=12...(32) ?HB3 LEU 73 - HB3 PRO 112 OK 13 70 - 18 - 3792/1.8=3, 3745/2.3=3...(5) ?HB3 LEU 73 - HB3 PRO 412 OK 12 70 - 17 - 3792/1.8=3, 3745/2.3=3...(5) Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 4 out of 8 assignments used, quality = 0.94: QD1 LEU 62 + HB2 PRO 412 OK 77 85 - 91 - ~8266=24, ~8268=21...(33) QD1 LEU 62 + HB2 PRO 112 OK 68 85 - 80 - 3791/1.8=14, 3745/2.3=12...(29) ?HB3 LEU 73 + HB2 PRO 112 OK 12 71 - 17 - 3745/2.3=3, 3791/1.8=3...(5) ?HB3 LEU 73 + HB2 PRO 412 OK 12 71 - 17 - 3745/2.3=3, 3791/1.8=3...(5) QD1 LEU 62 - HB3 PRO 38 lone 2 68 - 2 - QD1 LEU 62 - HB3 PRO 338 lone 2 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): 6 out of 24 assignments used, quality = 0.93: QD1 LEU 84 + HB2 PRO 412 OK 44 93 - 48 - 8314/2.3=19, 3776/2.3=7...(13) QD1 LEU 84 + HB2 PRO 112 OK 44 93 - 47 - 8314/2.3=19, 3776/2.3=7...(14) QD1 LEU 65 + HB2 PRO 112 OK 40 100 - 40 - 3776/2.3=6, 3744/2.3=6...(15) QD1 LEU 65 + HB2 PRO 412 OK 39 100 - 39 - 3776/2.3=6, 3744/2.3=6...(14) ?HB3 LEU 73 + HB2 PRO 412 OK 22 96 - 23 - 3744/2.3=5, 3795/1.8=3...(5) ?HB3 LEU 73 + HB2 PRO 112 OK 22 96 - 23 - 3744/2.3=4, 3795/1.8=3...(6) QD1 LEU 87 - HB2 PRO 112 OK 20 93 - 22 - 3776/2.3=3, 3795/1.8=2...(7) QD1 LEU 87 - HB2 PRO 412 OK 20 93 - 21 - 3776/2.3=3, 3744/2.3=2...(7) QD2 LEU 89 - HB2 PRO 412 OK 15 90 - 16 - 3744/2.3=2, 3776/2.3=2...(7) QD2 LEU 89 - HB2 PRO 112 OK 15 90 - 16 - 3744/2.3=2, 3776/2.3=2...(7) QD2 LEU 89 - HB3 PRO 338 lone 6 73 - 8 - QD2 LEU 89 - HB3 PRO 38 lone 6 73 - 7 - QD2 LEU 45 - HB2 PRO 412 lone 4 73 - 5 - QD2 LEU 45 - HB2 PRO 112 lone 4 73 - 5 - QD1 LEU 65 - HB3 PRO 338 lone 3 87 - 4 - QD1 LEU 65 - HB3 PRO 38 lone 3 87 - 4 - QD1 LEU 84 - HB3 PRO 338 lone 1 76 - 2 - QD1 LEU 84 - HB3 PRO 38 lone 1 76 - 2 - QD1 LEU 87 - HB3 PRO 338 lone 1 76 - 2 - QD1 LEU 87 - HB3 PRO 38 lone 1 76 - 1 - ?HB3 LEU 73 - HB3 PRO 338 lone 1 80 - 1 - ?HB3 LEU 73 - HB3 PRO 38 lone 1 80 - 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): 5 out of 44 assignments used, quality = 0.93: QG1 VAL 88 + HB2 PRO 112 OK 58 100 - 58 - ~3149=11, ~3778=9...(17) QG1 VAL 88 + HB2 PRO 412 OK 56 100 - 56 - ~3149=11, ~3778=9...(16) QG2 ILE 100 + HB2 PRO 112 OK 29 99 - 30 - 3777/2.3=3, 3796/1.8=3...(7) QG2 ILE 100 + HB2 PRO 412 OK 29 99 - 29 - 3777/2.3=3, 3796/1.8=3...(7) QD2 LEU 118 + HB2 PRO 112 OK 22 98 - 22 - 3938/3.0=2, 3796/1.8=2...(7) QD2 LEU 118 - HB2 PRO 412 OK 21 98 - 22 - 3938/3.0=2, 3796/1.8=2...(7) QD1 ILE 100 - HB2 PRO 112 OK 17 68 - 25 - 3777/2.3=2, 3796/1.8=2...(13) QD1 ILE 100 - HB2 PRO 412 OK 17 68 - 25 - 3777/2.3=2, 3796/1.8=2...(13) QD2 LEU 86 - HB2 PRO 112 OK 14 90 - 15 - 3777/2.3=2, 3796/1.8=1...(4) QD1 LEU 118 - HB2 PRO 112 OK 14 68 - 20 - 3941/3.0=2, ~3938=1...(7) QD2 LEU 86 - HB2 PRO 412 OK 14 90 - 15 - 3777/2.3=1, 3796/1.8=1...(4) QD1 LEU 118 - HB2 PRO 412 OK 13 68 - 20 - 3941/3.0=2, ~3938=1...(7) HB3 LEU 96 - HB2 PRO 112 OK 12 93 - 13 - 4.7/3379=1, 3796/1.8=1 HB3 LEU 96 - HB2 PRO 412 OK 12 93 - 13 - 4.7/3379=1, 3796/1.8=1 QG1 VAL 77 - HB2 PRO 112 lone 10 100 - 10 - 3743/2.3=1, 3796/1.8=1 QG1 VAL 77 - HB2 PRO 412 lone 9 100 - 9 - 3743/2.3=1 QD1 LEU 93 - HB2 PRO 112 poor 8 60 - 13 - ~3753=1, ~3775=1, ~3278=1 QD1 LEU 93 - HB2 PRO 412 poor 7 60 - 12 - ~3753=1, ~3775=1, ~3278=1 ?HB3 LEU 73 - HB2 PRO 112 lone 6 100 - 6 - QG2 VAL 77 - HB2 PRO 112 lone 6 83 - 8 - ?HB3 LEU 73 - HB2 PRO 412 lone 6 100 - 6 - QG2 VAL 77 - HB2 PRO 412 lone 6 83 - 7 - QD2 LEU 118 - HB3 PRO 338 lone 5 83 - 6 - ~1517=2 QD2 LEU 118 - HB3 PRO 38 lone 4 83 - 5 - ~1517=2 QD1 LEU 118 - HB3 PRO 338 lone 2 53 - 5 - ~1517=2 QD1 LEU 118 - HB3 PRO 38 lone 2 53 - 4 - ~1517=2 HB3 LEU 96 - HB3 PRO 338 lone 2 76 - 3 - HB3 LEU 96 - HB3 PRO 38 lone 2 76 - 3 - QG1 VAL 88 - HB3 PRO 338 lone 2 87 - 2 - QG1 VAL 88 - HB3 PRO 38 lone 2 87 - 2 - QG2 ILE 100 - HB3 PRO 38 lone 2 85 - 2 - QG2 ILE 100 - HB3 PRO 338 lone 2 85 - 2 - QD1 ILE 100 - HB3 PRO 38 lone 1 53 - 2 - QD1 ILE 100 - HB3 PRO 338 lone 1 53 - 2 - QG1 VAL 77 - HB3 PRO 338 lone 1 86 - 1 - QG1 VAL 77 - HB3 PRO 38 lone 1 86 - 1 - QD2 LEU 86 - HB3 PRO 338 lone 1 73 - 1 - QD2 LEU 86 - HB3 PRO 38 lone 1 73 - 1 - ?HB3 LEU 73 - HB3 PRO 338 lone 0 86 - 0 - ?HB3 LEU 73 - HB3 PRO 38 lone 0 86 - 0 - QG2 VAL 77 - HB3 PRO 338 lone 0 66 - 1 - QG2 VAL 77 - HB3 PRO 38 lone 0 66 - 1 - QD1 LEU 93 - HB3 PRO 338 lone 0 46 - 1 - QD1 LEU 93 - HB3 PRO 38 lone 0 46 - 1 - Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 5 out of 12 assignments used, quality = 0.93: QD1 LEU 65 + HB3 PRO 112 OK 46 100 - 46 - 3776/2.3=6, 3744/2.3=6...(15) QD1 LEU 84 + HB3 PRO 112 OK 46 93 - 49 - 8314/2.3=20, 3776/2.3=7...(14) QD1 LEU 84 + HB3 PRO 412 OK 46 93 - 49 - 8314/2.3=20, 3776/2.3=7...(13) QD1 LEU 65 + HB3 PRO 412 OK 45 100 - 45 - 3776/2.3=6, 3744/2.3=6...(14) ?HB3 LEU 73 + HB3 PRO 112 OK 24 96 - 25 - 3744/2.3=5, 1273/3.9=4...(6) ?HB3 LEU 73 - HB3 PRO 412 OK 23 96 - 24 - 3744/2.3=5, 1273/3.9=4...(5) QD1 LEU 87 - HB3 PRO 112 OK 22 93 - 24 - 3776/2.3=3, 3793/1.8=3...(8) QD1 LEU 87 - HB3 PRO 412 OK 21 93 - 23 - 3776/2.3=3, 3793/1.8=3...(7) QD2 LEU 89 - HB3 PRO 412 OK 16 90 - 18 - 3744/2.3=2, 3776/2.3=2...(7) QD2 LEU 89 - HB3 PRO 112 OK 16 90 - 18 - 3744/2.3=2, 3776/2.3=2...(7) QD2 LEU 45 - HB3 PRO 112 lone 5 73 - 6 - QD2 LEU 45 - HB3 PRO 412 lone 5 73 - 6 - Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 5 out of 22 assignments used, quality = 0.92: QG1 VAL 88 + HB3 PRO 112 OK 59 100 - 59 - ~3149=11, ~3778=9...(18) QG1 VAL 88 + HB3 PRO 412 OK 56 100 - 56 - ~3149=11, ~3778=8...(17) QG2 ILE 100 + HB3 PRO 112 OK 28 99 - 29 - 3777/2.3=3, 3794/1.8=3...(7) QG2 ILE 100 + HB3 PRO 412 OK 27 99 - 28 - 3777/2.3=3, 3789/2.3=3...(7) QD2 LEU 118 + HB3 PRO 112 OK 20 98 - 20 - 3938/3.0=2, 3794/1.8=2...(6) QD2 LEU 118 - HB3 PRO 412 OK 19 98 - 19 - 3938/3.0=2, 3794/1.8=2...(6) QD1 ILE 100 - HB3 PRO 112 OK 16 68 - 24 - 3777/2.3=2, ~3777=1...(11) QD1 ILE 100 - HB3 PRO 412 OK 16 68 - 24 - 3777/2.3=2, 3794/1.8=1...(11) QD2 LEU 86 - HB3 PRO 112 OK 14 90 - 15 - 3777/2.3=1, ~3787=1...(4) QD2 LEU 86 - HB3 PRO 412 OK 13 90 - 14 - 3777/2.3=1, 3789/2.3=1...(4) QD1 LEU 118 - HB3 PRO 112 OK 12 68 - 18 - 3941/3.0=2, ~3938=1...(6) QD1 LEU 118 - HB3 PRO 412 OK 12 68 - 18 - 3941/3.0=2, ~3938=1...(6) HB3 LEU 96 - HB3 PRO 112 OK 11 93 - 12 - 3794/1.8=1, 3777/2.3=1 HB3 LEU 96 - HB3 PRO 412 OK 10 93 - 11 - 3794/1.8=1, 3777/2.3=1 QG1 VAL 77 - HB3 PRO 112 lone 10 100 - 10 - 3743/2.3=1 QG1 VAL 77 - HB3 PRO 412 lone 9 100 - 9 - 3743/2.3=1 QD1 LEU 93 - HB3 PRO 112 poor 8 60 - 12 - ~3753=1, ~3775=1, ~3278=1 QD1 LEU 93 - HB3 PRO 412 poor 7 60 - 12 - ~3753=1, ~3775=1, ~3278=1 ?HB3 LEU 73 - HB3 PRO 112 lone 6 100 - 6 - QG2 VAL 77 - HB3 PRO 112 lone 6 83 - 7 - ?HB3 LEU 73 - HB3 PRO 412 lone 6 100 - 6 - QG2 VAL 77 - HB3 PRO 412 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=12...(45) HG LEU 84 - HB2 PRO 412 OK 29 99 - 29 - ~8314=7, 2.1/3793=3...(14) HG LEU 84 - HB2 PRO 112 OK 28 99 - 29 - ~8314=7, 2.1/3793=3...(14) HB ILE 100 - HB2 PRO 412 OK 16 96 - 17 - 2.1/3794=2, 3786/2.3=1...(6) HB ILE 100 - HB2 PRO 112 OK 16 96 - 16 - 2.1/3794=2, 3786/2.3=1...(6) HB3 ARG 74 - HB2 PRO 412 OK 14 60 - 24 - 1.8/3798=2, 3.0/3802=2...(9) HB3 ARG 74 - HB2 PRO 112 OK 14 60 - 23 - 1.8/3798=2, 3.0/3802=2...(8) HG LEU 87 - HB2 PRO 112 OK 11 87 - 13 - 2.1/3793=1, ~3776=1...(5) HG LEU 87 - HB2 PRO 412 OK 11 87 - 12 - 2.1/3793=1, ~3776=1...(4) HG LEU 86 - HB2 PRO 412 lone 7 81 - 9 - HG LEU 86 - HB2 PRO 112 lone 7 81 - 9 - HG2 GLN 91 - HB2 PRO 412 lone 6 97 - 6 - HG2 GLN 91 - HB2 PRO 112 lone 6 97 - 6 - HG3 PRO 112 - HB3 PRO 338 lone 4 85 - 4 - HG3 PRO 112 - HB3 PRO 38 lone 4 85 - 4 - HG2 ARG 103 - HB2 PRO 412 lone 2 99 - 2 - HG2 ARG 103 - HB2 PRO 112 lone 2 99 - 2 - HB2 LEU 122 - HB2 PRO 412 lone 2 81 - 2 - HB2 LEU 122 - HB2 PRO 112 lone 2 81 - 2 - HB3 ARG 124 - HB2 PRO 412 lone 1 63 - 2 - HB3 ARG 124 - HB2 PRO 112 lone 1 63 - 2 - HG2 ARG 123 - HB2 PRO 412 lone 1 100 - 1 - HG2 ARG 123 - HB2 PRO 112 lone 1 100 - 1 - HB ILE 100 - HB3 PRO 38 lone 1 79 - 1 - HB ILE 100 - HB3 PRO 338 lone 1 79 - 1 - HG LEU 87 - HB3 PRO 338 lone 1 70 - 1 - HG LEU 87 - HB3 PRO 38 lone 1 70 - 1 - HG2 ARG 123 - HB3 PRO 338 lone 0 85 - 1 - HG2 ARG 123 - HB3 PRO 38 lone 0 85 - 1 - HG LEU 84 - HB3 PRO 38 lone 0 83 - 1 - HG LEU 84 - HB3 PRO 338 lone 0 83 - 0 - HG LEU 86 - HB3 PRO 338 lone 0 64 - 0 - HG LEU 86 - HB3 PRO 38 lone 0 64 - 0 - HG2 GLN 91 - HB3 PRO 338 lone 0 80 - 0 - HG2 GLN 91 - HB3 PRO 38 lone 0 80 - 0 - HG2 ARG 103 - HB3 PRO 338 lone 0 85 - 0 - HG2 ARG 103 - HB3 PRO 38 lone 0 85 - 0 - HB3 ARG 74 - HB3 PRO 338 lone 0 46 - 0 - HB3 ARG 74 - HB3 PRO 38 lone 0 46 - 0 - 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 76 100 - 76 - 2.3/488=9, 1041=8...(50) HB3 GLU 113 - HB2 PRO 412 OK 25 100 - 26 - 3827/3.9=4, 4.2/3807=2...(12) HB3 GLU 113 - HB2 PRO 112 OK 24 100 - 24 - 3827/3.9=5, 4.2/3807=2...(9) HB2 ARG 74 - HB2 PRO 412 OK 20 99 - 20 - 2667/2.3=1, 2652/3.0=1...(6) HB2 ARG 74 - HB2 PRO 112 OK 19 99 - 19 - 2652/3.0=1, 2667/2.3=1...(6) QB ALA 61 - HB2 PRO 112 OK 10 83 - 13 - 1596/8265=2, 1595/8264=1 QB ALA 61 - HB2 PRO 412 poor 10 83 - 12 - 3.7/881=1, 1037/2.3=1 HB3 PRO 109 - HB2 PRO 412 poor 9 65 - 14 - 4.1/3810=1, 1.8/477=1 HB3 PRO 109 - HB2 PRO 112 poor 9 65 - 14 - 4.1/3810=1, 1.8/477=1 HG LEU 118 - HB2 PRO 112 lone 7 81 - 9 - HG LEU 118 - HB2 PRO 412 lone 7 81 - 9 - HB2 LEU 93 - HB2 PRO 112 lone 5 89 - 6 - HB2 LEU 93 - HB2 PRO 412 lone 5 89 - 6 - HB3 PRO 112 - HB3 PRO 338 lone 3 85 - 4 - HB3 PRO 112 - HB3 PRO 38 lone 3 85 - 4 - QB ARG 46 - HB2 PRO 112 lone 3 97 - 3 - QB ARG 46 - HB2 PRO 412 lone 3 97 - 3 - HG LEU 118 - HB3 PRO 338 lone 2 64 - 3 - HB3 ARG 103 - HB2 PRO 412 lone 2 100 - 2 - HB3 ARG 103 - HB2 PRO 112 lone 2 100 - 2 - HB2 ARG 124 - HB2 PRO 412 lone 2 90 - 2 - HG LEU 118 - HB3 PRO 38 lone 2 64 - 3 - HB2 ARG 124 - HB2 PRO 112 lone 2 90 - 2 - HG LEU 122 - HB2 PRO 412 lone 1 81 - 2 - HG LEU 122 - HB2 PRO 112 lone 1 81 - 2 - HB3 GLU 81 - HB2 PRO 412 lone 1 68 - 2 - HB3 GLU 81 - HB2 PRO 112 lone 1 68 - 2 - HB3 GLU 125 - HB2 PRO 412 lone 1 78 - 1 - HB3 GLU 125 - HB2 PRO 112 lone 1 78 - 1 - QB ALA 61 - HB3 PRO 338 lone 1 66 - 1 - QB ALA 61 - HB3 PRO 38 lone 1 66 - 1 - HB3 GLU 113 - HB3 PRO 338 lone 0 85 - 1 - HB3 GLU 113 - HB3 PRO 38 lone 0 85 - 1 - HB2 ARG 74 - HB3 PRO 338 lone 0 83 - 0 - HB2 ARG 74 - HB3 PRO 38 lone 0 83 - 0 - HB3 GLU 125 - HB3 PRO 338 lone 0 62 - 0 - HB3 GLU 125 - HB3 PRO 38 lone 0 62 - 0 - HB2 LEU 93 - HB3 PRO 338 lone 0 71 - 0 - HB2 LEU 93 - HB3 PRO 38 lone 0 71 - 0 - HB3 ARG 103 - HB3 PRO 338 lone 0 86 - 0 - HB3 ARG 103 - HB3 PRO 38 lone 0 86 - 0 - QB ARG 46 - HB3 PRO 338 lone 0 80 - 0 - QB ARG 46 - HB3 PRO 38 lone 0 80 - 0 - HB3 PRO 109 - HB3 PRO 338 lone 0 50 - 0 - HB3 PRO 109 - HB3 PRO 38 lone 0 50 - 0 - HG LEU 122 - HB3 PRO 338 lone 0 64 - 0 - HG LEU 122 - HB3 PRO 38 lone 0 64 - 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 - 96 - 3770/2.3=16, ~488=13...(46) HA ARG 74 - HB3 PRO 412 OK 40 100 - 40 - 3781/2.3=4, 3802/1.8=4...(20) HA ARG 74 - HB3 PRO 112 OK 39 100 - 39 - 3781/2.3=4, 3802/1.8=4...(19) HA PHE 50 - HB3 PRO 112 OK 23 99 - 24 - ~776=4, 3.7/277=3...(10) HA PHE 50 - HB3 PRO 412 OK 22 99 - 23 - ~776=4, 3.7/277=3...(9) HA ALA 102 - HB3 PRO 412 lone 9 100 - 8 - 1587/1.8=2 HA ALA 102 - HB3 PRO 112 lone 8 100 - 8 - 1587/1.8=2 HA GLN 64 - HB3 PRO 412 lone 8 93 - 9 - HA GLN 64 - HB3 PRO 112 lone 8 93 - 9 - HA GLU 99 - HB3 PRO 112 lone 7 89 - 7 - HA GLU 99 - HB3 PRO 412 lone 6 89 - 7 - HA PRO 98 - HB3 PRO 412 lone 2 65 - 3 - HA PRO 98 - HB3 PRO 112 lone 2 65 - 3 - Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 4 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=13, ~488=12...(46) HA GLU 113 + HB3 PRO 412 OK 62 96 - 65 - 3821/3.9=7, 3.0/3808=6...(31) HA GLU 113 + HB3 PRO 112 OK 55 96 - 58 - 3.0/1269=9, ~549=5...(28) HA2 GLY 110 - HB3 PRO 412 OK 42 98 - 43 - 3.6/1261=5, 3.0/1255=4...(20) HA2 GLY 110 - HB3 PRO 112 OK 40 98 - 41 - 3.0/1255=4, 3.6/1261=4...(20) HD2 PRO 97 - HB3 PRO 112 OK 34 99 - 35 - ~3759=3, ~3771=2...(19) HD2 PRO 97 - HB3 PRO 412 OK 34 99 - 35 - ~3759=3, ~3771=2...(19) HA LEU 62 - HB3 PRO 412 OK 28 60 - 47 - 4.0/3791=12, 4.0/3751=8...(17) HA LEU 62 - HB3 PRO 112 OK 26 60 - 43 - 4.0/3791=11, 4.0/3751=7...(18) HD3 PRO 58 - HB3 PRO 112 OK 19 100 - 19 - ~2137=1, 2153/1.8=1...(6) HD3 PRO 58 - HB3 PRO 412 OK 19 100 - 19 - 2153/1.8=1, ~2137=1...(6) HA ARG 66 - HB3 PRO 112 OK 11 97 - 11 - 3837/8267=1 HA ARG 66 - HB3 PRO 412 lone 9 97 - 10 - HA VAL 104 - HB3 PRO 112 lone 7 95 - 8 - HA VAL 104 - HB3 PRO 412 lone 7 95 - 7 - QA GLY 128 - HB3 PRO 112 lone 6 63 - 9 - 3499/3.9=4, ~288=1, ~3804=1 HA LYS 80 - HB3 PRO 112 lone 6 83 - 7 - QA GLY 128 - HB3 PRO 412 lone 6 63 - 9 - 3499/3.9=4, ~288=1, ~3804=1 HA LYS 80 - HB3 PRO 412 lone 5 83 - 6 - HD2 PRO 126 - HB3 PRO 112 lone 5 96 - 5 - HD2 PRO 126 - HB3 PRO 412 lone 5 96 - 5 - HA GLU 81 - HB3 PRO 112 lone 4 76 - 5 - 3.6/1059=2 HA GLU 81 - HB3 PRO 412 lone 4 76 - 5 - 3.6/1059=2 HA GLU 54 - HB3 PRO 112 lone 4 81 - 4 - HA GLU 54 - HB3 PRO 412 lone 3 81 - 4 - HD3 PRO 98 - HB3 PRO 112 lone 3 71 - 4 - HD3 PRO 98 - HB3 PRO 412 lone 3 71 - 4 - HA3 GLY 94 - HB3 PRO 112 lone 3 78 - 3 - HA3 GLY 94 - HB3 PRO 412 lone 2 78 - 3 - HA ARG 48 - HB3 PRO 112 lone 2 73 - 2 - HA ARG 48 - HB3 PRO 412 lone 2 73 - 2 - Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 4 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...(46) HA GLU 113 + HB2 PRO 412 OK 57 96 - 60 - 3821/3.9=6, ~549=5...(26) HA GLU 113 + HB2 PRO 112 OK 47 96 - 49 - ~1269=5, 3.6/3807=5...(21) HA2 GLY 110 - HB2 PRO 412 OK 38 98 - 39 - 3.6/1260=4, 3714/1.8=3...(20) HA2 GLY 110 - HB2 PRO 112 OK 35 98 - 36 - 3.6/1260=3, 3714/1.8=3...(20) HD2 PRO 97 - HB2 PRO 412 OK 32 99 - 32 - 1.8/3379=2, ~3759=2...(16) HD2 PRO 97 - HB2 PRO 112 OK 31 99 - 32 - 1.8/3379=2, ~3759=2...(16) HA LEU 62 - HB2 PRO 412 OK 25 60 - 42 - 4.0/3792=10, 4.0/3752=8...(16) HA LEU 62 - HB2 PRO 112 OK 22 60 - 37 - 4.0/3792=9, 4.0/3752=7...(16) HD3 PRO 58 - HB2 PRO 112 OK 18 100 - 18 - 2153=1, ~2137=1, ~3759=1 HD3 PRO 58 - HB2 PRO 412 OK 18 100 - 18 - 2153=2, ~2137=1, ~3759=1 HD3 PRO 58 - HB3 PRO 338 poor 10 85 - 11 - HD3 PRO 58 - HB3 PRO 38 poor 10 85 - 11 - HA ARG 66 - HB2 PRO 112 lone 9 97 - 10 - 3837/8265=1 HA ARG 66 - HB2 PRO 412 lone 8 97 - 8 - HA VAL 104 - HB2 PRO 112 lone 8 95 - 8 - 3.6/1216=1 HA VAL 104 - HB2 PRO 412 lone 8 95 - 8 - 3.6/1216=1 HA LYS 80 - HB2 PRO 112 lone 6 83 - 8 - 4.4/2879=1 HA LYS 80 - HB2 PRO 412 lone 6 83 - 8 - 4.4/2879=1 HD3 PRO 112 - HB3 PRO 338 lone 6 86 - 7 - 3759/2.2=1 HD3 PRO 112 - HB3 PRO 38 lone 6 86 - 7 - 3759/2.2=1 HD2 PRO 97 - HB3 PRO 338 lone 6 83 - 7 - HD2 PRO 97 - HB3 PRO 38 lone 6 83 - 7 - QA GLY 128 - HB2 PRO 412 lone 5 63 - 7 - 3499/3.9=4, ~288=1 QA GLY 128 - HB2 PRO 112 lone 5 63 - 7 - 3499/3.9=4, ~288=1 HD2 PRO 126 - HB2 PRO 412 lone 4 96 - 4 - HD2 PRO 126 - HB2 PRO 112 lone 4 96 - 4 - HD3 PRO 98 - HB2 PRO 412 lone 4 71 - 6 - 3.8/3392=2 HD3 PRO 98 - HB2 PRO 112 lone 4 71 - 6 - 3.8/3392=2 HA GLU 81 - HB2 PRO 412 lone 3 76 - 4 - 3.6/3807=1 HA GLU 81 - HB2 PRO 112 lone 3 76 - 4 - 3.6/3807=1 HD3 PRO 98 - HB3 PRO 338 lone 2 55 - 4 - 1561/3.8=1 HD3 PRO 98 - HB3 PRO 38 lone 2 55 - 4 - HA3 GLY 94 - HB2 PRO 112 lone 2 78 - 3 - HA GLU 54 - HB2 PRO 112 lone 2 81 - 2 - HA GLU 54 - HB2 PRO 412 lone 2 81 - 2 - HA3 GLY 94 - HB2 PRO 412 lone 2 78 - 2 - HA ARG 48 - HB2 PRO 412 lone 2 73 - 2 - HA ARG 48 - HB2 PRO 112 lone 2 73 - 2 - HA GLU 113 - HB3 PRO 338 lone 1 79 - 2 - HA GLU 113 - HB3 PRO 38 lone 1 79 - 2 - HA GLU 54 - HB3 PRO 338 lone 1 64 - 2 - HA GLU 54 - HB3 PRO 38 lone 1 64 - 2 - HA VAL 104 - HB3 PRO 338 lone 1 78 - 1 - HA VAL 104 - HB3 PRO 38 lone 1 78 - 1 - HA ARG 66 - HB3 PRO 38 lone 1 81 - 1 - HA ARG 66 - HB3 PRO 338 lone 1 81 - 1 - HD2 PRO 126 - HB3 PRO 338 lone 1 79 - 1 - HD2 PRO 126 - HB3 PRO 38 lone 1 79 - 1 - HA2 GLY 110 - HB3 PRO 338 lone 1 83 - 1 - HA2 GLY 110 - HB3 PRO 38 lone 1 83 - 1 - HA LYS 80 - HB3 PRO 338 lone 1 66 - 1 - HA LYS 80 - HB3 PRO 38 lone 1 66 - 1 - HA LEU 62 - HB3 PRO 338 lone 0 46 - 1 - HA LEU 62 - HB3 PRO 38 lone 0 46 - 1 - HA GLU 81 - HB3 PRO 338 lone 0 59 - 1 - HA GLU 81 - HB3 PRO 38 lone 0 59 - 1 - HA3 GLY 94 - HB3 PRO 338 lone 0 62 - 1 - HA3 GLY 94 - HB3 PRO 38 lone 0 62 - 1 - HA ARG 48 - HB3 PRO 338 lone 0 57 - 1 - HA ARG 48 - HB3 PRO 38 lone 0 57 - 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...(46) HA ARG 74 - HB2 PRO 412 OK 37 100 - 38 - 3781/2.3=4, 3799/1.8=4...(17) HA ARG 74 - HB2 PRO 112 OK 36 100 - 36 - 3781/2.3=4, 3799/1.8=4...(17) HA PHE 50 - HB2 PRO 112 OK 17 99 - 18 - ~776=3, 3799/1.8=2...(8) HA PHE 50 - HB2 PRO 412 OK 17 99 - 17 - ~776=3, 3799/1.8=2...(7) HA ALA 102 - HB3 PRO 338 poor 10 87 - 11 - ~1517=4, ~1526=3, 1587=2 HA ALA 102 - HB3 PRO 38 poor 9 87 - 11 - ~1517=3, ~1526=3, 1587=2 HA ALA 102 - HB2 PRO 412 lone 9 100 - 9 - 1587=2 HA ALA 102 - HB2 PRO 112 lone 9 100 - 9 - 1587=2 HA GLN 64 - HB2 PRO 412 lone 7 93 - 8 - HA GLN 64 - HB2 PRO 112 lone 7 93 - 7 - HD2 PRO 112 - HB3 PRO 338 lone 6 87 - 7 - 3771/2.2=1, ~3759=1 HD2 PRO 112 - HB3 PRO 38 lone 6 87 - 7 - 3771/2.2=1, ~3759=1 HA GLU 99 - HB2 PRO 112 lone 6 89 - 6 - HA GLU 99 - HB2 PRO 412 lone 6 89 - 6 - HA PRO 98 - HB2 PRO 412 lone 2 65 - 4 - HA PRO 98 - HB2 PRO 112 lone 2 65 - 4 - HA PHE 50 - HB3 PRO 338 lone 1 84 - 1 - 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 - HA GLN 64 - HB3 PRO 338 lone 1 76 - 1 - HA GLN 64 - HB3 PRO 38 lone 1 76 - 1 - HA PRO 98 - HB3 PRO 338 lone 1 50 - 1 - HA PRO 98 - HB3 PRO 38 lone 1 50 - 1 - HA GLU 99 - HB3 PRO 338 lone 1 71 - 1 - HA GLU 99 - HB3 PRO 38 lone 1 71 - 1 - Peak 3803 from c13no.peaks (7.82, 3.98, 66.42 ppm; 5.20 A): 6 out of 8 assignments used, quality = 0.87: H GLU 114 + HA PRO 412 OK 55 96 - 58 - 536/3.6=13, 572/4.8=12...(15) H GLU 114 + HA PRO 112 OK 53 96 - 56 - 536/3.5=15, 572/4.8=12...(15) H LEU 118 + HA PRO 412 OK 11 90 - 12 - 3807/2.3=2, 536/3.6=2...(4) H LEU 118 + HA PRO 112 OK 11 90 - 12 - 3807/2.3=2, 536/3.5=2...(4) H ALA 61 + HA PRO 412 OK 11 63 - 18 - 4.6/877=4, 2.9/1604=3...(6) H ALA 61 + HA PRO 112 OK 11 63 - 17 - 4.6/877=3, 2.9/1604=3...(6) H ARG 123 - HA PRO 412 lone 3 95 - 4 - H ARG 123 - HA PRO 112 lone 3 95 - 3 - Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 2 out of 12 assignments used, quality = 0.67: H ALA 115 + HA PRO 412 OK 43 98 - 44 - 543/3.6=8, 4.6/3803=6...(14) H ALA 115 + HA PRO 112 OK 42 98 - 43 - 543/3.5=8, 4.6/3803=6...(13) H GLY 128 - HA PRO 112 lone 7 90 - 8 - 543/3.5=3, 288/3.6=2 H GLY 128 - HA PRO 412 lone 7 90 - 8 - 543/3.6=3, 288/3.6=2 H VAL 104 - HA PRO 112 lone 6 97 - 7 - H VAL 104 - HA PRO 412 lone 6 97 - 7 - H ARG 70 - HA PRO 412 lone 5 99 - 5 - H ARG 70 - HA PRO 112 lone 5 99 - 5 - H GLY 121 - HA PRO 412 lone 3 97 - 3 - H GLY 121 - HA PRO 112 lone 3 97 - 3 - H GLU 41 - HA PRO 412 lone 2 99 - 2 - H GLU 41 - HA PRO 112 lone 2 99 - 2 - Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 4 out of 8 assignments used, quality = 0.69: H ALA 116 + HA PRO 412 OK 30 81 - 37 - 4.6/3804=8, 634/3.6=6...(12) H ALA 116 + HA PRO 112 OK 29 81 - 36 - 4.6/3804=8, 634/3.5=6...(11) H LEU 89 + HA PRO 412 OK 21 85 - 24 - 3813/3.8=5, 3811/3.8=4...(7) H LEU 89 + HA PRO 112 OK 20 85 - 24 - 3813/3.8=5, 3811/3.8=4...(7) H LEU 68 - HA PRO 412 lone 6 93 - 7 - H LEU 68 - HA PRO 112 lone 6 93 - 6 - H SER 79 - HA PRO 112 lone 5 93 - 5 - H SER 79 - HA PRO 412 lone 5 93 - 5 - Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.29 A): 6 out of 20 assignments used, quality = 0.85: H GLU 114 + HB2 PRO 412 OK 51 99 - 51 - 536/3.9=13, 3803/2.3=10...(13) H GLU 114 + HB2 PRO 112 OK 48 99 - 49 - 536/3.9=16, 3803/2.3=10...(12) H LEU 118 + HB2 PRO 412 OK 14 100 - 14 - 3803/2.3=2, 536/3.9=2...(4) H LEU 118 + HB2 PRO 112 OK 13 100 - 13 - 536/3.9=2, 3803/2.3=2...(4) H GLN 82 + HB2 PRO 412 OK 11 93 - 11 - 536/3.9=4, 1059/1.8=2 H GLN 82 + HB2 PRO 112 OK 10 93 - 11 - 536/3.9=4, 1059/1.8=2 H LEU 118 - HB3 PRO 338 lone 3 87 - 3 - 586/2.9=1 H LEU 118 - HB3 PRO 38 lone 2 87 - 3 - H GLU 114 - HB3 PRO 338 lone 2 85 - 2 - H GLU 114 - HB3 PRO 38 lone 2 85 - 2 - H ALA 43 - HB3 PRO 338 lone 2 59 - 3 - H GLN 82 - HB3 PRO 338 lone 2 76 - 2 - H GLN 82 - HB3 PRO 38 lone 2 76 - 2 - H ALA 43 - HB3 PRO 38 lone 2 59 - 3 - H ALA 43 - HB2 PRO 412 lone 2 76 - 2 - H ALA 43 - HB2 PRO 112 lone 2 76 - 2 - HE21 GLN 71 - HB2 PRO 412 lone 1 63 - 2 - HE21 GLN 71 - HB2 PRO 112 lone 1 63 - 2 - 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): 2 out of 6 assignments used, quality = 0.97: H GLU 113 + HB3 PRO 112 OK 93 93 - 100 - 3.9=100 H GLU 113 + HB3 PRO 412 OK 63 93 - 67 - 549/3.0=13, 3812/2.3=8...(20) H GLY 110 - HB3 PRO 412 OK 33 73 - 45 - 1255=5, 3810/1.8=4...(19) H VAL 88 - HB3 PRO 112 OK 33 89 - 37 - 1116/2.3=9, 3814/2.3=6...(10) H GLY 110 - HB3 PRO 112 OK 32 73 - 44 - 1255=5, 3815/3.0=4...(19) H VAL 88 - HB3 PRO 412 OK 31 89 - 35 - 1116/2.3=9, 3814/2.3=6...(8) Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 2 out of 6 assignments used, quality = 0.98: H GLU 113 + HA PRO 112 OK 93 93 - 100 - 3.5=100 H GLU 113 + HA PRO 412 OK 71 93 - 76 - 549/3.6=15, 545/4.8=13...(23) H VAL 88 - HA PRO 412 OK 38 89 - 43 - 1116/3.8=9, 3814/3.8=6...(10) H VAL 88 - HA PRO 112 OK 38 89 - 42 - 1116/3.8=9, 3814/3.8=6...(9) H GLY 110 - HA PRO 412 OK 36 73 - 49 - 559/4.8=10, 3808/2.3=5...(16) H GLY 110 - HA PRO 112 OK 34 73 - 46 - 559/4.8=8, 3808/2.3=5...(15) Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 2 out of 12 assignments used, quality = 0.98: H GLU 113 + HB2 PRO 112 OK 93 93 - 100 - 3.9=100 H GLU 113 + HB2 PRO 412 OK 63 93 - 68 - 549/3.0=14, 3808/1.8=9...(21) H GLY 110 - HB2 PRO 412 OK 35 73 - 48 - 3808/1.8=5, 3815/3.0=5...(20) H VAL 88 - HB2 PRO 112 OK 35 89 - 39 - 1116/2.3=10, 3814/2.3=6...(10) H VAL 88 - HB2 PRO 412 OK 34 89 - 38 - 1116/2.3=9, 3814/2.3=6...(9) H GLY 110 - HB2 PRO 112 OK 33 73 - 45 - 3808/1.8=5, 3815/3.0=4...(20) H GLU 113 - HB3 PRO 338 lone 2 76 - 3 - H GLU 113 - HB3 PRO 38 lone 2 76 - 3 - H VAL 88 - HB3 PRO 338 lone 1 71 - 2 - H VAL 88 - HB3 PRO 38 lone 1 71 - 2 - H GLY 110 - HB3 PRO 338 lone 1 57 - 1 - H GLY 110 - HB3 PRO 38 lone 1 57 - 1 - Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A): 8 out of 12 assignments used, quality = 0.90: H LEU 89 + HG2 PRO 112 OK 44 100 - 44 - 4.1/3149=17, 3813/1.8=8...(11) H LEU 89 + HG2 PRO 412 OK 44 100 - 44 - 4.1/3149=17, 3813/1.8=7...(11) H ALA 116 + HG2 PRO 412 OK 28 100 - 28 - 3805/3.8=5, 3813/1.8=5...(9) H ALA 116 + HG2 PRO 112 OK 28 100 - 28 - 3813/1.8=5, 3805/3.8=5...(9) H GLN 59 + HG2 PRO 112 OK 14 85 - 17 - 834/2.3=2, 3813/1.8=2...(6) H GLN 59 + HG2 PRO 412 OK 14 85 - 16 - 834/2.3=2, 3813/1.8=2...(6) H GLN 101 + HG2 PRO 412 OK 11 96 - 12 - 4.3/3789=2, 3813/1.8=2 H GLN 101 + HG2 PRO 112 OK 11 96 - 12 - 4.3/3789=2, 3813/1.8=2 H LEU 68 - HG2 PRO 412 lone 9 100 - 9 - 3813/1.8=1, 4.6/986=1 H LEU 68 - HG2 PRO 112 lone 9 100 - 9 - 3813/1.8=1, 4.6/986=1 H GLY 127 - HG2 PRO 112 lone 4 85 - 5 - H GLY 127 - HG2 PRO 412 lone 4 85 - 5 - Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 4 out of 6 assignments used, quality = 0.96: H GLU 113 + HG2 PRO 412 OK 68 93 - 73 - 549/2.3=16, 3.9/488=15...(20) H VAL 88 + HG2 PRO 112 OK 52 89 - 59 - 4.0/3149=17, 1116=10...(15) H VAL 88 + HG2 PRO 412 OK 52 89 - 59 - 4.0/3149=17, 1116=10...(15) H GLU 113 + HG2 PRO 112 OK 48 93 - 51 - 549/2.3=13, 1269/2.3=10...(18) H GLY 110 - HG2 PRO 412 OK 32 73 - 44 - 3815/2.3=5, 3816/2.3=5...(18) H GLY 110 - HG2 PRO 112 OK 31 73 - 42 - 3815/2.3=5, 3816/2.3=5...(18) Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 6 out of 14 assignments used, quality = 0.84: H LEU 89 + HG3 PRO 112 OK 40 97 - 41 - 4.1/3778=13, 3811/1.8=8...(9) H LEU 89 + HG3 PRO 412 OK 38 97 - 39 - 4.1/3778=13, 3811/1.8=8...(9) H ALA 116 + HG3 PRO 112 OK 29 96 - 30 - 3805/3.8=7, 3811/1.8=5...(10) H ALA 116 + HG3 PRO 412 OK 27 96 - 29 - 3805/3.8=7, 3811/1.8=5...(10) H GLN 101 + HG3 PRO 112 OK 10 81 - 13 - 4.3/3777=3, 3811/1.8=2 H GLN 59 + HG3 PRO 112 OK 10 63 - 16 - 3811/1.8=2, 834/2.3=1...(6) H GLN 101 - HG3 PRO 412 poor 10 81 - 12 - 4.3/3777=3, 3811/1.8=2 H GLN 59 - HG3 PRO 412 poor 9 63 - 15 - 3811/1.8=2, 834/2.3=1...(4) H LEU 68 - HG3 PRO 112 lone 7 100 - 7 - 3811/1.8=1, 3805/3.8=1 H LEU 68 - HG3 PRO 412 lone 7 100 - 7 - 3811/1.8=1, 3805/3.8=1 H GLY 127 - HG3 PRO 112 lone 3 63 - 5 - H GLY 127 - HG3 PRO 412 lone 3 63 - 4 - H SER 79 - HG3 PRO 112 lone 3 76 - 4 - 3805/3.8=1 H SER 79 - HG3 PRO 412 lone 3 76 - 3 - 3805/3.8=1 Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 4 out of 6 assignments used, quality = 0.94: H GLU 113 + HG3 PRO 412 OK 60 93 - 65 - 549/2.3=16, 3812/1.8=9...(20) H GLU 113 + HG3 PRO 112 OK 50 93 - 54 - 549/2.3=13, 1269/2.3=10...(16) H VAL 88 + HG3 PRO 112 OK 47 89 - 53 - 4.0/3778=14, 1116/1.8=11...(13) H VAL 88 + HG3 PRO 412 OK 46 89 - 51 - 4.0/3778=13, 1116/1.8=11...(13) H GLY 110 - HG3 PRO 412 OK 30 73 - 41 - 3815/2.3=5, 3816/2.3=5...(16) H GLY 110 - HG3 PRO 112 OK 29 73 - 39 - 3815/2.3=5, 3816/2.3=5...(16) Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 4 out of 6 assignments used, quality = 0.97: H GLU 113 + HD2 PRO 412 OK 76 93 - 82 - 549=18, 545/3.8=15...(26) H GLU 113 + HD2 PRO 112 OK 64 93 - 69 - 545/3.8=14, 549=14...(21) H GLY 110 + HD2 PRO 412 OK 45 73 - 62 - 559/3.8=11, 538/4.8=10...(23) H GLY 110 + HD2 PRO 112 OK 43 73 - 59 - 538/4.8=10, 559/3.8=9...(24) H VAL 88 - HD2 PRO 112 OK 32 89 - 36 - 1116/2.3=10, 3814/2.3=7...(7) H VAL 88 - HD2 PRO 412 OK 32 89 - 36 - 1116/2.3=10, 3814/2.3=7...(8) Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 4 out of 6 assignments used, quality = 0.98: H GLU 113 + HD3 PRO 412 OK 77 93 - 83 - 549/1.8=18, 545/3.8=16...(29) H GLU 113 + HD3 PRO 112 OK 67 93 - 72 - 545/3.8=15, 549/1.8=14...(24) H GLY 110 + HD3 PRO 412 OK 49 73 - 67 - 559/3.8=12, 538/4.8=10...(24) H GLY 110 + HD3 PRO 112 OK 46 73 - 62 - 538/4.8=11, 559/3.8=10...(23) H VAL 88 - HD3 PRO 412 OK 41 89 - 46 - 1116/2.3=11, 3814/2.3=7...(11) H VAL 88 - HD3 PRO 112 OK 41 89 - 46 - 1116/2.3=11, 3814/2.3=7...(10) Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 4.34 A): 6 out of 12 assignments used, quality = 0.92: H GLU 114 + HG2 GLU 413 OK 48 93 - 51 - 3.6/492=10, 4.2/3848=9...(10) H GLU 114 + HG2 GLU 113 OK 41 93 - 44 - 3.6/492=13, 4.7/3818=10...(7) H GLN 82 + HG2 GLU 113 OK 40 99 - 41 - 1059/3.0=10, 1056=9...(13) H GLN 82 + HG2 GLU 413 OK 40 99 - 40 - 1059/3.0=9, 1056=9...(13) H LEU 118 + HG2 GLU 113 OK 13 97 - 13 - 3.6/3841=2, 3819/1.8=2...(5) H LEU 118 + HG2 GLU 413 OK 13 97 - 13 - 3.6/3841=2, 4.6/1308=2...(5) H ALA 43 - HG2 GLU 113 lone 2 92 - 2 - H ALA 43 - HG2 GLU 413 lone 2 92 - 2 - H GLU 85 - HG2 GLU 113 lone 2 60 - 3 - H GLU 85 - HG2 GLU 413 lone 2 60 - 3 - HE21 GLN 71 - HG2 GLU 413 lone 2 83 - 2 - HE21 GLN 71 - HG2 GLU 113 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 79 93 - 85 - 4.9=59, 1267/1.8=18...(14) H GLU 113 + HG2 GLU 413 OK 70 93 - 76 - 1266=17, 1267/1.8=16...(18) H GLY 110 - HG2 GLU 113 OK 11 73 - 14 - 3820/1.8=3, 3827/3.0=2...(4) H GLY 110 - HG2 GLU 413 OK 10 73 - 14 - 3820/1.8=3, 3827/3.0=2...(4) H VAL 88 - HG2 GLU 113 lone 6 89 - 6 - 3821/3.9=1 H VAL 88 - HG2 GLU 413 lone 6 89 - 6 - 3821/4.1=1 Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 4.40 A): 6 out of 12 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 413 OK 49 93 - 53 - 3.6/491=11, 4.7/1267=10...(9) H GLU 114 + HG3 GLU 113 OK 47 93 - 51 - 4.2/3851=14, 3.6/491=14...(7) H GLN 82 + HG3 GLU 113 OK 44 99 - 45 - 1059/3.0=10, 1056/1.8=9...(15) H GLN 82 + HG3 GLU 413 OK 44 99 - 44 - 1059/3.0=9, 1056/1.8=8...(16) H LEU 118 + HG3 GLU 113 OK 10 97 - 11 - 3817/1.8=2, 3822/3.9=1...(5) H LEU 118 + HG3 GLU 413 OK 10 97 - 10 - 3817/1.8=2, 4.6/1291=1...(5) H GLU 85 - HG3 GLU 113 lone 2 60 - 4 - H GLU 85 - HG3 GLU 413 lone 2 60 - 4 - H ALA 43 - HG3 GLU 113 lone 2 92 - 2 - H ALA 43 - HG3 GLU 413 lone 2 92 - 2 - 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 = 0.97: H GLU 113 + HG3 GLU 113 OK 86 100 - 86 - 4.9=60, 1266/1.8=19...(14) H GLU 113 + HG3 GLU 413 OK 76 100 - 77 - 1267=19, 1266/1.8=17...(18) H GLY 110 - HG3 GLU 113 OK 15 92 - 16 - 1253=3, 3827/3.0=3...(5) H GLY 110 - HG3 GLU 413 OK 15 92 - 16 - 1253=3, 3827/3.0=2...(5) H VAL 88 - HG3 GLU 113 lone 5 68 - 7 - 3821/3.9=1, 3818/1.8=1 H VAL 88 - HG3 GLU 413 lone 4 68 - 6 - 3818/1.8=1, 3821/4.1=1 Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 2 out of 12 assignments used, quality = 0.97: H GLU 113 + HA GLU 113 OK 93 93 - 100 - 3.0=100 H GLU 113 + HA GLU 413 OK 59 93 - 63 - 1268/3.0=10, 3827/3.0=8...(20) H GLY 110 - HA GLU 113 OK 17 73 - 23 - 539/3.6=4, 3875/4.8=3...(8) H GLY 110 - HA GLU 413 OK 15 73 - 21 - 539/3.6=4, 3827/3.0=2...(9) H VAL 88 - HA GLU 113 OK 11 89 - 12 - 4.0/3844=3, 4.7/3824=1...(4) H VAL 88 - HA GLU 413 poor 9 89 - 11 - 4.0/3844=2, 4.7/3824=1 H VAL 88 - HA ARG 366 poor 8 46 - 17 - 4.0/3844=6, 4.0/8202=3...(5) H VAL 88 - HA ARG 66 poor 7 46 - 16 - 4.0/3844=6, 4.0/8202=3...(5) H GLU 113 - HA ARG 66 poor 5 49 - 11 - ~3825=1, 547=1 H GLU 113 - HA ARG 366 poor 5 49 - 10 - ~3825=1 H GLY 110 - HA ARG 66 lone 1 35 - 2 - H GLY 110 - HA ARG 366 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 51 99 - 51 - 536/2.9=12, 571=7...(12) H GLN 82 - HA GLU 113 OK 30 93 - 33 - 1059/3.0=8, 1056/3.9=5...(9) H GLN 82 - HA GLU 413 OK 30 93 - 32 - 1059/3.0=8, 1056/4.1=5...(9) H LEU 118 - HA GLU 113 OK 14 100 - 14 - 3872/4.8=2, 536/3.0=2...(6) H LEU 118 - HA GLU 413 OK 12 100 - 12 - 536/2.9=2, 3817/4.1=1...(5) H GLU 114 - HA ARG 66 lone 4 56 - 7 - H GLU 114 - HA ARG 366 lone 4 56 - 7 - H GLN 82 - HA ARG 366 lone 2 49 - 5 - 1054/4.7=1 H GLN 82 - HA ARG 66 lone 2 49 - 5 - 1054/5.5=1 H LEU 118 - HA ARG 66 lone 2 58 - 3 - H ALA 43 - HA GLU 113 lone 2 76 - 2 - H LEU 118 - HA ARG 366 lone 2 58 - 3 - H ALA 43 - HA GLU 413 lone 2 76 - 2 - H ALA 43 - HA ARG 366 lone 1 37 - 4 - ~1626=2 H ALA 43 - HA ARG 66 lone 1 37 - 4 - ~1626=2 HE21 GLN 71 - HA GLU 413 lone 1 63 - 2 - HE21 GLN 71 - HA GLU 113 lone 1 63 - 2 - HE21 GLN 71 - HA ARG 66 lone 1 29 - 2 - 279/4.7=2 HE21 GLN 71 - HA ARG 366 lone 0 29 - 1 - Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 6 out of 16 assignments used, quality = 0.82: H GLU 67 + HA ARG 66 OK 56 56 - 100 - 3.6=100 H GLU 67 + HA ARG 366 OK 33 56 - 59 - 210/3.0=18, 952/2.5=11...(12) H GLU 67 + HA GLU 113 OK 12 99 - 12 - 4.6/3825=3, 111=2...(5) H GLU 67 + HA GLU 413 OK 11 99 - 11 - 4.6/3825=3, 111=2...(4) QE PHE 47 + HA ARG 366 OK 10 34 - 30 - ~307=5, 209/3.0=5...(8) QE PHE 47 + HA ARG 66 OK 10 34 - 30 - ~307=5, 209/3.0=5...(8) HH2 TRP 72 - HA ARG 66 poor 7 57 - 12 - 209/3.0=2, 2437/2.5=2 HH2 TRP 72 - HA ARG 366 poor 7 57 - 12 - 2437/2.5=2, 209/3.0=2...(4) QE PHE 47 - HA GLU 113 lone 6 71 - 8 - QE PHE 47 - HA GLU 413 lone 6 71 - 8 - HH2 TRP 72 - HA GLU 113 lone 4 100 - 4 - HH2 TRP 72 - HA GLU 413 lone 4 100 - 4 - HZ2 TRP 72 - HA ARG 66 poor 3 28 - 10 - 209/3.0=1 HZ2 TRP 72 - HA ARG 366 lone 3 28 - 10 - 209/3.0=1, 2437/2.5=1 HZ2 TRP 72 - HA GLU 113 lone 2 60 - 3 - HZ2 TRP 72 - HA GLU 413 lone 2 60 - 3 - Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.09 A): 3 out of 16 assignments used, quality = 0.50: H ALA 116 + HA GLU 113 OK 25 81 - 32 - 2.9/3842=7, 634/3.0=6...(10) H ALA 116 + HA GLU 413 OK 24 81 - 30 - 2.9/3842=7, 634/2.9=6...(9) H LEU 89 + HA GLU 113 OK 11 85 - 13 - 4.1/3844=3, 544/3.0=1...(5) H LEU 89 - HA GLU 413 poor 10 85 - 12 - 4.1/3844=3, 544/2.9=1 H LEU 68 - HA ARG 66 poor 10 49 - 20 - 217/3.6=12, 973/4.7=3...(4) H LEU 89 - HA ARG 366 poor 9 43 - 22 - 4.1/3844=8, 4.1/8202=3...(6) H LEU 89 - HA ARG 66 poor 9 43 - 21 - 4.1/3844=7, 4.1/8202=3...(6) H LEU 68 - HA ARG 366 poor 7 49 - 15 - 217/3.6=6, 4.6/3823=4...(4) H LEU 68 - HA GLU 113 lone 6 93 - 7 - 4.6/3823=1, 4.6/8158=1 H SER 79 - HA ARG 366 poor 6 49 - 13 - 1033/2.5=5, 217/3.6=2, 4.6/333=1 H SER 79 - HA ARG 66 poor 6 49 - 12 - 1033/2.5=5, 217/3.6=2, 4.6/333=1 H LEU 68 - HA GLU 413 lone 6 93 - 6 - 4.6/3823=1, 4.6/8158=1 H SER 79 - HA GLU 113 lone 4 93 - 4 - 1031/3.9=1 H SER 79 - HA GLU 413 lone 4 93 - 4 - 1031/4.1=1 H ALA 116 - HA ARG 66 lone 4 40 - 9 - 217/3.6=2 H ALA 116 - HA ARG 366 lone 3 40 - 8 - 217/3.6=2 Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 6 out of 8 assignments used, quality = 0.86: H ARG 66 + HA ARG 66 OK 54 54 - 100 - 3.0=100 H ARG 66 + HA ARG 366 OK 38 54 - 70 - 2447/2.5=13, 210/3.6=11...(27) H ARG 66 + HA GLU 113 OK 19 98 - 20 - 211=3, 3831/3.0=2...(6) H ARG 66 + HA GLU 413 OK 18 98 - 19 - 211=3, 3831/3.0=2...(6) H GLU 81 + HA GLU 413 OK 15 76 - 19 - 3830/3.0=4, 3831/3.0=4...(8) H GLU 81 + HA GLU 113 OK 15 76 - 19 - 3830/3.0=4, 3831/3.0=4...(8) H GLU 81 - HA ARG 366 lone 4 37 - 10 - 2447/2.5=1, 4.7/286=1...(4) H GLU 81 - HA ARG 66 lone 3 37 - 9 - 2447/2.5=1, 4.7/286=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 60 76 - 79 - 4.2=71, 3828/1.8=8...(6) H GLN 82 + HB3 GLU 113 OK 37 100 - 37 - 1059=12, 1056/3.0=6...(10) H GLN 82 + HB3 GLU 413 OK 36 100 - 37 - 1059=11, 1056/3.0=6...(9) H GLN 82 + HB3 GLU 81 OK 36 47 - 77 - 4.4=63, 339/3.7=14...(7) H GLU 114 + HB3 GLU 413 OK 29 76 - 39 - 536/4.0=6, 4.7/3827=5...(10) H GLN 82 + HB3 GLU 381 OK 20 47 - 43 - 339/3.9=11, 1053/3.0=8...(11) H LEU 118 - HB3 GLU 113 lone 8 85 - 10 - 3817/3.0=1, 4.6/1293=1...(4) H LEU 118 - HB3 GLU 413 lone 8 85 - 10 - 3817/3.0=1, 4.6/1293=1 H GLU 85 - HB3 GLU 381 poor 5 33 - 16 - 1086/1.8=4, 1085/3.0=3...(5) H GLU 85 - HB3 GLU 81 poor 5 33 - 16 - 1086/1.8=4, 1085/3.0=3...(5) H ALA 43 - HB3 GLU 381 poor 5 46 - 11 - 696/3.0=3, 2914/3.0=1...(6) H ALA 43 - HB3 GLU 81 poor 5 46 - 11 - 696/3.0=3, 2914/3.0=1...(6) H GLU 85 - HB3 GLU 113 lone 2 83 - 3 - H GLU 85 - HB3 GLU 413 lone 2 83 - 3 - H ALA 43 - HB3 GLU 113 lone 2 99 - 2 - H ALA 43 - HB3 GLU 413 lone 2 99 - 2 - H GLU 114 - HB3 GLU 81 lone 2 30 - 6 - H GLU 114 - HB3 GLU 381 lone 2 30 - 6 - HE21 GLN 71 - HB2 ARG 374 lone 2 69 - 3 - 192/4.5=1 HE21 GLN 71 - HB2 ARG 74 lone 2 69 - 2 - HE21 GLN 71 - HB3 GLU 413 lone 1 97 - 1 - HE21 GLN 71 - HB3 GLU 113 lone 1 97 - 1 - H LEU 118 - HB3 GLU 381 lone 1 34 - 4 - H LEU 118 - HB3 GLU 81 lone 1 34 - 4 - H GLN 82 - HB2 ARG 74 lone 1 75 - 2 - H GLN 82 - HB2 ARG 374 lone 1 75 - 2 - HE21 GLN 71 - HB3 GLU 381 lone 1 43 - 3 - HE21 GLN 71 - HB3 GLU 81 lone 1 43 - 3 - H GLU 114 - HB2 ARG 374 lone 1 50 - 2 - H GLU 114 - HB2 ARG 74 lone 1 50 - 2 - H ALA 43 - HB2 ARG 74 lone 1 73 - 1 - H ALA 43 - HB2 ARG 374 lone 1 73 - 1 - H ALA 42 - HB2 ARG 374 lone 1 50 - 2 - H ALA 42 - HB2 ARG 74 lone 1 50 - 2 - H ALA 42 - HB3 GLU 81 lone 1 30 - 2 - H ALA 42 - HB3 GLU 381 lone 1 30 - 2 - H LEU 118 - HB2 ARG 374 lone 1 57 - 1 - H LEU 118 - HB2 ARG 74 lone 1 57 - 1 - H ALA 42 - HB3 GLU 113 lone 0 76 - 1 - H ALA 42 - HB3 GLU 413 lone 0 76 - 1 - H GLU 85 - HB2 ARG 74 lone 0 56 - 1 - H GLU 85 - HB2 ARG 374 lone 0 56 - 1 - Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 2 out of 18 assignments used, quality = 0.97: H GLU 113 + HB3 GLU 113 OK 92 100 - 92 - 4.0=82, 1268/1.8=20...(13) H GLU 113 + HB3 GLU 413 OK 68 100 - 69 - 1268/1.8=14, 1267/3.0=11...(19) H GLY 110 - HB3 GLU 113 OK 17 92 - 19 - 539/4.2=5, 1255=3...(6) H GLY 110 - HB3 GLU 413 OK 17 92 - 18 - 539/4.7=4, 1255=3...(6) H GLU 113 - HB3 GLU 381 poor 6 46 - 13 - 536/4.3=2, 1267/3.0=2...(7) H GLU 113 - HB3 GLU 81 poor 6 46 - 13 - 536/4.4=2, 1267/3.0=2...(7) H GLU 113 - HB2 ARG 374 lone 6 74 - 8 - 549/3.0=2, 3.9/3798=1 H GLU 113 - HB2 ARG 74 lone 6 74 - 8 - 549/3.0=2, 3.9/3798=1 H VAL 88 - HB3 GLU 113 lone 3 68 - 5 - 3821/3.0=1 H VAL 88 - HB3 GLU 413 lone 3 68 - 5 - 3821/3.0=1 H GLY 110 - HB2 ARG 374 lone 1 64 - 2 - H GLY 110 - HB2 ARG 74 lone 1 64 - 2 - H GLY 110 - HB3 GLU 381 lone 1 39 - 3 - H GLY 110 - HB3 GLU 81 lone 1 39 - 3 - H VAL 88 - HB2 ARG 374 lone 1 44 - 1 - H VAL 88 - HB2 ARG 74 lone 1 44 - 1 - 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 69 93 - 74 - 4.2=65, 1280/1.8=10...(5) H GLN 82 + HB2 GLU 81 OK 49 65 - 76 - 4.4=57, 1062/1.8=16...(7) H GLU 114 + HB2 GLU 413 OK 34 93 - 36 - 536/4.0=7, 3.6/490=6...(8) H GLN 82 + HB2 GLU 113 OK 32 99 - 33 - 1059/1.8=10, 1056/3.0=6...(8) H GLN 82 + HB2 GLU 413 OK 32 99 - 33 - 1059/1.8=9, 1056/3.0=5...(8) H GLN 82 - HB2 GLU 381 OK 29 65 - 45 - 339/3.9=10, 1062/1.8=9...(10) H LEU 118 - HB2 GLU 113 lone 7 97 - 7 - 3817/3.0=1, 3822/3.0=1...(4) H LEU 118 - HB2 GLU 413 lone 7 97 - 7 - 3817/3.0=1, 3822/3.0=1...(4) H ALA 43 - HB2 GLU 381 lone 5 56 - 10 - 696/3.0=3, 2919/1.8=1...(4) H ALA 43 - HB2 GLU 81 lone 5 56 - 9 - 696/3.0=3, 2919/1.8=1...(4) H GLU 85 - HB2 GLU 381 poor 5 33 - 14 - 1086=3, 1085/3.0=2...(6) H GLU 85 - HB2 GLU 81 poor 5 33 - 14 - 1086=3, 1085/3.0=2...(6) H GLU 114 - HB2 GLU 381 lone 4 57 - 6 - 3.6/490=2 H GLU 114 - HB2 GLU 81 lone 4 57 - 6 - 3.6/490=2 H ALA 43 - HB2 GLU 113 lone 2 92 - 2 - H ALA 43 - HB2 GLU 413 lone 2 92 - 2 - H GLU 85 - HB2 GLU 113 lone 1 60 - 2 - H GLU 85 - HB2 GLU 413 lone 1 60 - 2 - H LEU 118 - HB2 GLU 381 lone 1 62 - 2 - H LEU 118 - HB2 GLU 81 lone 1 62 - 2 - HE21 GLN 71 - HB2 GLU 381 lone 1 49 - 2 - HE21 GLN 71 - HB2 GLU 413 lone 1 83 - 1 - HE21 GLN 71 - HB2 GLU 113 lone 1 83 - 1 - HE21 GLN 71 - HB2 GLU 81 lone 1 49 - 2 - H GLU 114 - QB GLU 399 lone 0 50 - 1 - H GLU 114 - QB GLU 99 lone 0 50 - 1 - H GLN 82 - QB GLU 99 lone 0 57 - 1 - H GLN 82 - QB GLU 399 lone 0 57 - 1 - H LEU 118 - QB GLU 99 lone 0 54 - 0 - H LEU 118 - QB GLU 399 lone 0 54 - 0 - H ALA 43 - QB GLU 399 lone 0 49 - 0 - H ALA 43 - QB GLU 99 lone 0 49 - 0 - H GLU 85 - QB GLU 99 lone 0 28 - 1 - HE21 GLN 71 - QB GLU 399 lone 0 42 - 0 - HE21 GLN 71 - QB GLU 99 lone 0 42 - 0 - H GLU 85 - QB GLU 399 lone 0 28 - 1 - Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 2 out of 18 assignments used, quality = 0.94: H GLU 113 + HB2 GLU 113 OK 85 93 - 91 - 4.0=82, 3827/1.8=14...(12) H GLU 113 + HB2 GLU 413 OK 61 93 - 66 - 1267/3.0=11, 3827/1.8=10...(18) H GLY 110 - HB2 GLU 113 OK 11 73 - 16 - 539/4.2=4, 3827/1.8=3...(5) H GLY 110 - HB2 GLU 413 OK 11 73 - 16 - 539/4.7=3, 3827/1.8=3...(5) H GLU 113 - HB2 GLU 381 poor 8 57 - 13 - 3.0/490=2, 536/4.3=2...(5) H GLU 113 - HB2 GLU 81 poor 7 57 - 13 - 3.0/490=2, 536/4.4=2...(5) H VAL 88 - HB2 GLU 113 lone 4 89 - 4 - 3821/3.0=1 H VAL 88 - HB2 GLU 413 lone 4 89 - 4 - 3821/3.0=1 H GLY 110 - HB2 GLU 381 lone 1 42 - 3 - H GLY 110 - HB2 GLU 81 lone 1 42 - 3 - H GLU 113 - QB GLU 399 lone 1 50 - 2 - H GLU 113 - QB GLU 99 lone 1 50 - 2 - H VAL 88 - QB GLU 399 lone 1 46 - 1 - H VAL 88 - QB GLU 99 lone 1 46 - 1 - H VAL 88 - HB2 GLU 381 lone 0 53 - 1 - H VAL 88 - HB2 GLU 81 lone 0 53 - 1 - H GLY 110 - QB GLU 99 lone 0 36 - 1 - H GLY 110 - QB GLU 399 lone 0 36 - 1 - Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 6 out of 12 assignments used, quality = 0.78: H GLU 81 + HB3 GLU 81 OK 39 39 - 100 - 3.7=100 H GLU 81 + HB3 GLU 113 OK 23 92 - 25 - 4.5/1059=5, 3831/1.8=5...(11) H GLU 81 + HB3 GLU 413 OK 23 92 - 25 - 4.5/1059=5, 3831/1.8=5...(11) H GLU 81 + HB3 GLU 381 OK 23 39 - 59 - 345/3.0=10, 1050/1.8=10...(15) H ARG 66 + HB3 GLU 113 OK 11 89 - 12 - 3825/3.0=3, 3831/1.8=3 H ARG 66 + HB3 GLU 413 OK 10 89 - 12 - 3825/3.0=3, 3831/1.8=3 H ARG 66 - HB2 ARG 374 lone 2 61 - 3 - H ARG 66 - HB2 ARG 74 lone 2 61 - 3 - H GLU 81 - HB2 ARG 374 lone 1 64 - 2 - H GLU 81 - HB2 ARG 74 lone 1 64 - 2 - H ARG 66 - HB3 GLU 381 lone 1 37 - 2 - H ARG 66 - HB3 GLU 81 lone 1 37 - 2 - Peak 3831 from c13no.peaks (8.68, 2.02, 29.02 ppm; 3.89 A): 6 out of 12 assignments used, quality = 0.77: H GLU 81 + HB2 GLU 81 OK 43 43 - 100 - 3.7=100 H GLU 81 + HB2 GLU 381 OK 25 43 - 59 - 345/3.0=8, 2.9/292=8...(17) H GLU 81 + HB2 GLU 413 OK 17 76 - 23 - 3830/1.8=6, 2.9/292=3...(9) H GLU 81 + HB2 GLU 113 OK 17 76 - 23 - 3830/1.8=6, 2.9/292=3...(9) H ARG 66 + HB2 GLU 113 OK 10 98 - 11 - 3825/3.0=4, 3830/1.8=3 H ARG 66 + HB2 GLU 413 OK 10 98 - 11 - 3825/3.0=3, 3830/1.8=3 H ARG 66 - HB2 GLU 381 lone 1 63 - 1 - H ARG 66 - HB2 GLU 81 lone 1 63 - 1 - H ARG 66 - QB GLU 399 lone 1 55 - 1 - H ARG 66 - QB GLU 99 lone 1 55 - 1 - 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 = 0.89: QD1 LEU 62 + HG2 GLU 113 OK 67 99 - 68 - 3835/1.8=18, 3837/3.9=12...(17) QD1 LEU 62 + HG2 GLU 413 OK 67 99 - 68 - 3835/1.8=18, 2.1/3840=12...(16) ?HB3 LEU 73 - HG2 GLU 113 poor 9 69 - 13 - 3835/1.8=3, 1274/4.9=3 ?HB3 LEU 73 - HG2 GLU 413 poor 9 69 - 12 - 3835/1.8=3, 1274/5.1=3 Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 4 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + HG2 GLU 413 OK 68 100 - 69 - 2.1/3832=18, ~3835=15...(15) QD2 LEU 62 + HG2 GLU 113 OK 68 100 - 68 - 2.1/3832=18, ~3835=15...(15) QD1 LEU 73 + HG2 GLU 113 OK 39 98 - 40 - 3.1/3838=8, 3834/1.8=7...(9) QD1 LEU 73 + HG2 GLU 413 OK 39 98 - 39 - 3.1/3838=8, 3834/1.8=7...(10) HB3 ARG 44 - HG2 GLU 113 lone 6 100 - 6 - 3834/1.8=1 HB3 ARG 44 - HG2 GLU 413 lone 6 100 - 6 - 3834/1.8=1 ?HB3 LEU 73 - HG2 GLU 113 lone 1 41 - 2 - ?HB3 LEU 73 - HG2 GLU 413 lone 1 41 - 2 - Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 4 out of 8 assignments used, quality = 0.92: QD2 LEU 62 + HG3 GLU 113 OK 58 95 - 61 - 2.1/3835=18, ~3832=13...(13) QD2 LEU 62 + HG3 GLU 413 OK 58 95 - 61 - 2.1/3835=18, ~3832=13...(13) QD1 LEU 73 + HG3 GLU 113 OK 32 87 - 37 - 3.1/3839=9, 3833/1.8=6...(9) QD1 LEU 73 + HG3 GLU 413 OK 31 87 - 36 - 3.1/3839=8, 3833/1.8=6...(9) HB3 ARG 44 - HG3 GLU 113 lone 6 100 - 6 - 3.6/1820=1 HB3 ARG 44 - HG3 GLU 413 lone 6 100 - 6 - 3.6/1820=1 ?HB3 LEU 73 - HG3 GLU 113 lone 1 42 - 3 - 8141/3839=1 ?HB3 LEU 73 - HG3 GLU 413 lone 1 42 - 3 - 8141/3839=1 Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.78: QD1 LEU 62 + HG3 GLU 113 OK 53 89 - 60 - 3832/1.8=14, 3837/3.9=10...(16) QD1 LEU 62 + HG3 GLU 413 OK 53 89 - 59 - 3832/1.8=14, 3837/4.1=10...(16) ?HB3 LEU 73 - HG3 GLU 113 poor 8 71 - 11 - 3832/1.8=3, 1274/4.9=3 ?HB3 LEU 73 - HG3 GLU 413 poor 8 71 - 11 - 3832/1.8=3, 1274/5.1=2 Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 5 out of 16 assignments used, quality = 0.94: QD2 LEU 62 + HA GLU 413 OK 58 100 - 58 - 2.1/3837=14, 2316/2.9=8...(15) QD2 LEU 62 + HA GLU 113 OK 57 100 - 57 - 2.1/3837=13, 1275/3.0=7...(14) QD1 LEU 73 + HA GLU 113 OK 32 98 - 33 - 3.1/3842=6, 1275/3.0=4...(9) QD1 LEU 73 + HA GLU 413 OK 32 98 - 33 - 3.1/3842=6, 1275/2.9=4...(9) QD2 LEU 62 + HA ARG 66 OK 23 57 - 41 - 948/3.0=5, ~8302=5...(14) QD2 LEU 62 - HA ARG 366 OK 23 57 - 40 - 948/3.0=5, ~8302=5...(13) QD1 LEU 73 - HA ARG 66 OK 13 54 - 24 - 948/3.0=4, 3.1/3844=2...(8) QD1 LEU 73 - HA ARG 366 OK 13 54 - 24 - 948/3.0=4, 3.1/3844=2...(8) HB3 ARG 44 - HA GLU 113 lone 5 100 - 5 - HB3 ARG 44 - HA GLU 413 lone 5 100 - 5 - HB3 ARG 44 - HA ARG 66 lone 5 57 - 8 - 948/3.0=2, ~947=1 HB3 ARG 44 - HA ARG 366 lone 4 57 - 8 - 948/3.0=2, ~947=1 ?HB3 LEU 73 - HA GLU 413 lone 1 41 - 1 - ?HB3 LEU 73 - HA GLU 113 lone 1 41 - 1 - ?HB3 LEU 73 - HA ARG 66 lone 0 18 - 1 - ?HB3 LEU 73 - HA ARG 366 lone 0 18 - 1 - Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 4 out of 8 assignments used, quality = 0.85: QD1 LEU 62 + HA GLU 413 OK 54 99 - 55 - 1274/2.9=10, 3835/4.1=8...(17) QD1 LEU 62 + HA GLU 113 OK 53 99 - 54 - 1274/3.0=10, 3835/3.9=8...(15) QD1 LEU 62 + HA ARG 66 OK 17 55 - 32 - 8302/2.5=8, ~948=3...(9) QD1 LEU 62 + HA ARG 366 OK 17 55 - 30 - 8302/2.5=7, ~948=3...(8) ?HB3 LEU 73 - HA GLU 413 poor 7 69 - 11 - 1274/2.9=3, 3835/4.1=2 ?HB3 LEU 73 - HA GLU 113 poor 7 69 - 11 - 1274/3.0=3, 3835/3.9=2 ?HB3 LEU 73 - HA ARG 66 lone 1 33 - 2 - ?HB3 LEU 73 - HA ARG 366 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 = 0.86: HB2 LEU 73 + HG2 GLU 113 OK 41 100 - 40 - 3839/1.8=10, 3842/3.9=6...(12) HB2 LEU 73 + HG2 GLU 413 OK 40 100 - 40 - 3839/1.8=10, 3842/4.1=6...(12) QB ALA 116 + HG2 GLU 113 OK 38 93 - 40 - 3839/1.8=9, 1663/4.9=8...(13) QB ALA 116 + HG2 GLU 413 OK 37 93 - 40 - 3839/1.8=9, 1663/5.1=8...(13) ?HB3 LEU 73 - HG2 GLU 113 lone 6 91 - 6 - 3839/1.8=2, 3842/3.9=1 ?HB3 LEU 73 - HG2 GLU 413 lone 6 91 - 6 - 3839/1.8=2, 3842/4.1=1 QG2 THR 56 - HG2 GLU 113 lone 4 78 - 6 - QG2 THR 56 - HG2 GLU 413 lone 4 78 - 6 - HG3 GLN 91 - HG2 GLU 113 lone 3 87 - 4 - HG3 GLN 91 - HG2 GLU 413 lone 3 87 - 4 - Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 4 out of 8 assignments used, quality = 0.81: HB2 LEU 73 + HG3 GLU 113 OK 35 100 - 35 - 3838/1.8=7, 1.8/8250=5...(8) HB2 LEU 73 + HG3 GLU 413 OK 34 100 - 34 - 3838/1.8=7, 1.8/8250=5...(8) QB ALA 116 + HG3 GLU 113 OK 33 100 - 34 - 1663/4.9=7, 3838/1.8=7...(10) QB ALA 116 + HG3 GLU 413 OK 33 100 - 33 - 1663/5.1=7, 3838/1.8=7...(10) ?HB3 LEU 73 - HG3 GLU 113 lone 5 92 - 5 - 3838/1.8=1, 3842/3.9=1 ?HB3 LEU 73 - HG3 GLU 413 lone 5 92 - 5 - 3838/1.8=1, 3842/4.1=1 HG3 GLN 91 - HG3 GLU 113 lone 2 65 - 3 - HG3 GLN 91 - HG3 GLU 413 lone 2 65 - 3 - Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 4 out of 8 assignments used, quality = 0.90: HG LEU 62 + HG2 GLU 413 OK 56 99 - 56 - 2.1/3832=17, ~3835=14...(12) HG LEU 62 + HG2 GLU 113 OK 56 99 - 56 - 2.1/3832=17, ~3835=14...(12) QB ALA 115 + HG2 GLU 113 OK 27 99 - 27 - 1692/4.9=7, 4.6/3838=5...(9) QB ALA 115 + HG2 GLU 413 OK 27 99 - 27 - 1692/5.1=6, 4.6/3838=5...(9) HB3 LEU 45 - HG2 GLU 113 lone 4 98 - 4 - HB3 LEU 45 - HG2 GLU 413 lone 4 98 - 4 - ?HB3 LEU 73 - HG2 GLU 113 lone 1 77 - 1 - ?HB3 LEU 73 - HG2 GLU 413 lone 1 77 - 1 - Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 3 out of 16 assignments used, quality = 0.50: HB2 LEU 96 + HG2 GLU 113 OK 26 100 - 26 - 3.1/8251=13, ~8250=10 HB2 LEU 96 + HG2 GLU 413 OK 25 100 - 25 - 3.1/8251=13, ~8250=10 QB ALA 63 + HG2 GLU 413 OK 10 100 - 10 - 2.9/896=6, 3.5/908=1 QB ALA 117 - HG2 GLU 113 poor 9 71 - 13 - 4.6/3838=5, 3.6/3817=2...(5) QB ALA 117 - HG2 GLU 413 poor 9 71 - 13 - 4.6/3838=5, 3.6/3817=2...(5) QB ALA 63 - HG2 GLU 113 lone 7 100 - 7 - 2.9/896=3 HB3 LEU 122 - HG2 GLU 413 lone 2 78 - 3 - HB3 ARG 78 - HG2 GLU 113 lone 2 85 - 3 - 4.7/1031=1 HB3 ARG 78 - HG2 GLU 413 lone 2 85 - 3 - 4.7/1031=1 HB3 LEU 122 - HG2 GLU 113 lone 2 78 - 3 - HG3 ARG 70 - HG2 GLU 113 lone 1 85 - 1 - HG3 ARG 70 - HG2 GLU 413 lone 1 85 - 1 - QG ARG 108 - HG2 GLU 113 lone 1 85 - 1 - QG ARG 108 - HG2 GLU 413 lone 1 85 - 1 - ?HB3 LEU 73 - HG2 GLU 113 lone 0 56 - 1 - ?HB3 LEU 73 - HG2 GLU 413 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 = 0.67: QB ALA 116 + HA GLU 113 OK 28 93 - 30 - 1663/3.0=5, 1623=5...(8) QB ALA 116 + HA GLU 413 OK 27 93 - 30 - 1663/2.9=5, 1623=5...(8) HB2 LEU 73 + HA GLU 113 OK 21 100 - 21 - 3839/3.9=3, 1271/3.0=3...(7) HB2 LEU 73 + HA GLU 413 OK 21 100 - 21 - 1271/2.9=3, 3839/4.1=3...(7) HB2 LEU 73 - HA ARG 66 poor 7 57 - 12 - 1.8/3844=2, ~2425=1...(5) HB2 LEU 73 - HA ARG 366 poor 7 57 - 12 - 1.8/3844=2, ~2425=1...(5) ?HB3 LEU 73 - HA GLU 413 lone 3 91 - 4 - ?HB3 LEU 73 - HA GLU 113 lone 3 91 - 4 - QB ALA 116 - HA ARG 66 lone 3 49 - 7 - QB ALA 116 - HA ARG 366 lone 3 49 - 6 - QG2 THR 56 - HA GLU 413 lone 2 78 - 3 - QG2 THR 56 - HA GLU 113 lone 2 78 - 3 - HG3 GLN 91 - HA GLU 413 lone 2 87 - 2 - HG3 GLN 91 - HA GLU 113 lone 2 87 - 2 - HG3 GLN 91 - HA ARG 366 lone 1 44 - 3 - HG3 GLN 91 - HA ARG 66 lone 1 44 - 3 - QG2 THR 56 - HA ARG 66 lone 0 38 - 1 - QG2 THR 56 - HA ARG 366 lone 0 38 - 1 - ?HB3 LEU 73 - HA ARG 66 lone 0 48 - 1 - ?HB3 LEU 73 - HA ARG 366 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 29 53 - 55 - 3162/3.0=10, 2425/2.5=9...(17) QG2 VAL 88 + HA ARG 66 OK 29 53 - 54 - 3162/3.0=10, 2425/2.5=9...(16) QG2 VAL 88 + HA GLU 113 OK 12 97 - 13 - 8234=2, 3881/4.8=2...(4) QG2 VAL 88 + HA GLU 413 OK 10 97 - 11 - 8234=2, 2.1/3845=1, 4.1/3824=1 ?HB3 LEU 73 - HA ARG 366 poor 6 55 - 10 - 2425/2.5=3, 944/3.0=3 ?HB3 LEU 73 - HA ARG 66 poor 6 55 - 10 - 2425/2.5=3, 944/3.0=3 QG1 VAL 119 - HA GLU 113 lone 3 63 - 5 - 3881/4.8=1, 8239/3.6=1 QG1 VAL 119 - HA GLU 413 lone 3 63 - 4 - 8239/3.6=1 QG1 VAL 119 - HA ARG 366 lone 2 29 - 7 - 2425/2.5=1, 944/3.0=1 QG1 VAL 119 - HA ARG 66 lone 2 29 - 7 - 2425/2.5=1, 944/3.0=1 ?HB3 LEU 73 - HA GLU 113 lone 2 99 - 2 - ?HB3 LEU 73 - HA GLU 413 lone 1 99 - 1 - Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 12 out of 44 assignments used, quality = 0.94: QG1 VAL 88 + HA ARG 366 OK 40 58 - 69 - 2767/3.0=14, 2.1/3844=12...(18) QG1 VAL 88 + HA ARG 66 OK 40 58 - 69 - 2767/3.0=14, 2.1/3844=12...(18) QG1 VAL 88 + HA GLU 113 OK 22 100 - 22 - 2.1/3844=5, 8202=2...(6) QG1 VAL 88 + HA GLU 413 OK 20 100 - 20 - 2.1/3844=4, 8202=2...(6) HB3 LEU 96 + HA GLU 113 OK 18 95 - 19 - 3.1/8155=9, 1.8/3340=2...(5) HB3 LEU 96 + HA GLU 413 OK 17 95 - 18 - 3.1/8155=9, 1.8/3340=2...(5) QG2 ILE 100 + HA ARG 366 OK 16 56 - 30 - 1616=3, 2426/2.5=3...(13) QG2 ILE 100 + HA ARG 66 OK 16 56 - 29 - 1616=3, 2426/2.5=3...(13) QG2 ILE 100 + HA GLU 113 OK 16 99 - 16 - 1609/8155=2, 1616=2...(5) QG2 ILE 100 + HA GLU 413 OK 15 99 - 16 - 1609/8155=2, 1616=2...(5) QD2 LEU 118 + HA GLU 113 OK 14 99 - 15 - 3938=2, 3916/3.6=2...(4) QD2 LEU 118 + HA GLU 413 OK 14 99 - 14 - 3916/3.6=2, 3938=2, 2.1/3941=2 HB3 LEU 96 - HA ARG 366 poor 10 50 - 20 - 3.1/8155=3, 2426/2.5=2...(8) HB3 LEU 96 - HA ARG 66 poor 10 50 - 19 - 3.1/8155=3, 2426/2.5=2...(8) QD1 LEU 118 - HA GLU 413 poor 8 71 - 11 - 3941=2, 2.1/3938=2, 3921/3.6=1 QD1 LEU 118 - HA GLU 113 poor 8 71 - 11 - 3941=2, 2.1/3938=2...(4) QD1 ILE 100 - HA ARG 366 poor 7 31 - 23 - 2.1/3480=3, 3.0/1616=2...(12) QD1 ILE 100 - HA ARG 66 poor 7 31 - 23 - 2.1/3480=3, 3.0/1616=2...(12) QD1 ILE 100 - HA GLU 113 poor 7 65 - 10 - 1272/3.0=1, 3.0/1616=1 QD1 ILE 100 - HA GLU 413 lone 6 65 - 10 - 1272/2.9=1, 2.1/3480=1 QG1 VAL 77 - HA GLU 113 lone 6 100 - 6 - QG1 VAL 77 - HA GLU 413 lone 6 100 - 6 - ?HB3 LEU 73 - HA GLU 113 lone 5 100 - 5 - 1278/3.6=1, 1272/3.0=1 ?HB3 LEU 73 - HA GLU 413 lone 4 100 - 4 - 1278/3.6=1, 1272/2.9=1 QG1 VAL 77 - HA ARG 366 lone 4 57 - 8 - 2767/3.0=2 QG1 VAL 77 - HA ARG 66 lone 4 57 - 8 - 2767/3.0=2 QD2 LEU 118 - HA ARG 66 lone 4 55 - 8 - 3938=1, 2.1/3941=1 QD2 LEU 118 - HA ARG 366 lone 4 55 - 8 - 3938=1, 2.1/3941=1 QG2 VAL 77 - HA GLU 113 lone 4 81 - 5 - QG2 VAL 77 - HA GLU 413 lone 4 81 - 4 - QD2 LEU 86 - HA GLU 113 lone 3 89 - 4 - QD1 LEU 93 - HA GLU 113 lone 3 63 - 5 - QD2 LEU 86 - HA GLU 413 lone 3 89 - 4 - QG2 VAL 77 - HA ARG 366 lone 3 40 - 7 - ~2767=1 QG2 VAL 77 - HA ARG 66 lone 3 40 - 7 - ~2767=1 QD1 LEU 93 - HA GLU 413 lone 3 63 - 4 - QD2 LEU 86 - HA ARG 366 lone 3 46 - 6 - QD2 LEU 86 - HA ARG 66 lone 3 46 - 6 - QD1 LEU 118 - HA ARG 366 lone 2 34 - 7 - 3941=1 QD1 LEU 118 - HA ARG 66 lone 2 34 - 7 - 3941=1 ?HB3 LEU 73 - HA ARG 366 lone 2 57 - 3 - ?HB3 LEU 73 - HA ARG 66 lone 2 57 - 3 - QD1 LEU 93 - HA ARG 66 lone 1 29 - 4 - QD1 LEU 93 - HA ARG 366 lone 1 29 - 4 - 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 43 98 - 44 - 3847=13, 3848/3.0=4...(18) QG GLN 82 - HG3 GLU 113 lone 3 60 - 4 - 4.2/3819=1 QG GLN 82 - HG3 GLU 413 lone 3 60 - 4 - 4.2/3819=1 HG3 GLN 59 - HG3 GLU 413 lone 1 71 - 2 - HG3 GLN 59 - HG3 GLU 113 lone 1 71 - 2 - HG2 GLN 59 - HG3 GLU 113 lone 1 63 - 2 - HG2 GLN 59 - HG3 GLU 413 lone 1 63 - 2 - QB GLU 90 - HG3 GLU 113 lone 1 100 - 1 - QB GLU 90 - HG3 GLU 413 lone 1 100 - 1 - HG3 GLN 64 - HG3 GLU 113 lone 1 99 - 1 - HG3 GLN 64 - HG3 GLU 413 lone 1 99 - 1 - HG3 GLN 71 - HG3 GLU 413 lone 0 71 - 0 - HG3 GLN 71 - HG3 GLU 113 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, 3851/3.0=4...(18) HG3 GLU 81 - HG2 GLU 113 lone 7 97 - 8 - 3.0/3853=1 HG3 GLU 81 - HG2 GLU 413 lone 7 97 - 8 - 3.0/3853=1 HB2 MET 83 - HG2 GLU 113 lone 1 97 - 1 - HB2 MET 83 - HG2 GLU 413 lone 1 97 - 1 - HG3 GLU 67 - HG2 GLU 113 lone 0 76 - 0 - HG3 GLU 67 - HG2 GLU 413 lone 0 76 - 0 - 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 67 98 - 69 - 3852=12, 496/1.8=10...(26) HG2 GLU 113 - HB3 GLU 381 poor 9 44 - 20 - 1056/4.3=3, 3853/1.8=3...(7) HG2 GLU 113 - HB3 GLU 81 poor 9 44 - 20 - 3853/1.8=3, 1056/4.4=3...(7) QG GLN 82 - HB3 GLU 113 lone 5 60 - 9 - 4.2/1059=4 QG GLN 82 - HB3 GLU 413 lone 5 60 - 9 - 4.2/1059=4 QB GLU 90 - HB3 GLU 413 lone 2 100 - 2 - QB GLU 90 - HB3 GLU 113 lone 2 100 - 2 - QG GLN 82 - HB3 GLU 81 lone 2 22 - 9 - 1056/4.4=5, ~292=1 HG3 GLN 64 - HB3 GLU 413 lone 2 99 - 2 - HG3 GLN 64 - HB3 GLU 113 lone 2 99 - 2 - HG3 GLN 59 - HB3 GLU 413 lone 2 71 - 2 - HG3 GLN 59 - HB3 GLU 113 lone 2 71 - 2 - HG2 GLN 59 - HB3 GLU 413 lone 2 63 - 3 - HG2 GLN 59 - HB3 GLU 113 lone 2 63 - 3 - HG2 GLU 113 - HB2 ARG 374 lone 2 71 - 2 - HG2 GLU 113 - HB2 ARG 74 lone 2 71 - 2 - QG GLN 82 - HB3 GLU 381 lone 1 22 - 6 - 1056/4.3=1, ~292=1, 4.2/3826=1 HG3 GLN 64 - HB2 ARG 374 lone 1 72 - 1 - HG3 GLN 64 - HB2 ARG 74 lone 1 72 - 1 - HG3 GLN 71 - HB2 ARG 374 lone 1 46 - 2 - HG3 GLN 71 - HB3 GLU 413 lone 1 71 - 1 - HG3 GLN 71 - HB3 GLU 113 lone 1 71 - 1 - HG3 GLN 71 - HB2 ARG 74 lone 1 46 - 2 - HG3 GLN 71 - HB3 GLU 381 lone 0 27 - 2 - HG3 GLN 71 - HB3 GLU 81 lone 0 27 - 1 - QG GLN 82 - HB2 ARG 74 lone 0 38 - 1 - QG GLN 82 - HB2 ARG 374 lone 0 38 - 1 - HG3 GLN 64 - HB3 GLU 381 lone 0 45 - 1 - HG3 GLN 64 - HB3 GLU 81 lone 0 45 - 1 - QB GLU 90 - HB2 ARG 74 lone 0 75 - 0 - QB GLU 90 - HB2 ARG 374 lone 0 75 - 0 - 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 381 lone 0 27 - 1 - HG3 GLN 59 - HB3 GLU 81 lone 0 27 - 1 - HG3 GLN 59 - HB2 ARG 74 lone 0 46 - 0 - HG3 GLN 59 - HB2 ARG 374 lone 0 46 - 0 - HG2 GLN 59 - HB2 ARG 374 lone 0 40 - 0 - HG2 GLN 59 - HB2 ARG 74 lone 0 40 - 0 - 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 = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 98 99 - 99 - 3.0=99, 3851/1.8=15...(10) HG3 GLU 113 + HB3 GLU 413 OK 65 99 - 65 - 3850=12, 3851/1.8=9...(26) HG3 GLU 81 - HB3 GLU 81 OK 43 43 - 100 - 3.0=100 HG3 GLU 81 - HB3 GLU 381 OK 16 43 - 38 - 2907/3.0=7, 2913/3.9=5...(18) HG3 GLU 81 - HB3 GLU 113 OK 16 97 - 16 - 5.0/1059=2, 4.9/3830=2...(6) HG3 GLU 81 - HB3 GLU 413 OK 16 97 - 16 - 5.0/1059=2, 4.9/3830=2...(6) HG3 GLU 113 - HB3 GLU 381 poor 8 45 - 18 - 3850=3, 3851/1.8=3...(7) HG3 GLU 113 - HB3 GLU 81 poor 8 45 - 18 - 3850=3, 3851/1.8=3...(7) HB2 MET 83 - HB3 GLU 413 lone 3 97 - 3 - HB2 MET 83 - HB3 GLU 113 lone 3 97 - 3 - HG3 GLU 67 - HB2 ARG 374 lone 2 50 - 5 - HG3 GLU 67 - HB2 ARG 74 lone 2 50 - 5 - HB2 MET 83 - HB3 GLU 381 lone 2 43 - 5 - 1058/4.3=1, 1375/3.0=1 HB2 MET 83 - HB3 GLU 81 lone 2 43 - 5 - 1058/4.4=1, 1375/3.0=1 HG3 GLU 113 - HB2 ARG 374 lone 1 73 - 2 - HG3 GLU 113 - HB2 ARG 74 lone 1 73 - 2 - HG3 GLU 81 - HB2 ARG 374 lone 1 69 - 1 - HG3 GLU 81 - HB2 ARG 74 lone 1 69 - 1 - HG3 GLU 85 - HB3 GLU 113 lone 1 63 - 1 - HG3 GLU 85 - HB3 GLU 413 lone 1 63 - 1 - HG3 GLU 67 - HB3 GLU 413 lone 1 76 - 1 - HG3 GLU 67 - HB3 GLU 113 lone 1 76 - 1 - HB2 MET 83 - HB2 ARG 374 lone 0 69 - 1 - HB2 MET 83 - HB2 ARG 74 lone 0 69 - 1 - HG3 GLU 85 - HB3 GLU 381 lone 0 23 - 1 - HG3 GLU 85 - HB3 GLU 81 lone 0 23 - 1 - HG3 GLU 67 - HB3 GLU 381 lone 0 30 - 1 - HG3 GLU 67 - HB3 GLU 81 lone 0 30 - 1 - HG3 GLU 85 - HB2 ARG 74 lone 0 40 - 0 - HG3 GLU 85 - HB2 ARG 374 lone 0 40 - 0 - 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=98, 1.8/3851=15...(11) HB3 GLU 113 + HG3 GLU 413 OK 64 100 - 64 - 3849=11, 1.8/3851=9...(26) HB3 PRO 112 - HG3 GLU 413 OK 20 97 - 21 - 3.9/1267=5, 3852/1.8=3...(6) HB3 PRO 112 - HG3 GLU 113 OK 19 97 - 20 - 3.9/1267=6, 3852/1.8=2...(5) HB3 GLU 81 - HG3 GLU 113 OK 15 83 - 18 - 1.8/3851=3, 4.4/3819=2...(7) HB3 GLU 81 - HG3 GLU 413 OK 15 83 - 18 - 1.8/3851=3, 4.4/3819=2...(7) QB ALA 61 - HG3 GLU 413 lone 4 68 - 6 - 1608=3 QB ALA 61 - HG3 GLU 113 lone 4 68 - 6 - 1608=2 HG LEU 118 - HG3 GLU 413 lone 3 92 - 3 - HG LEU 118 - HG3 GLU 113 lone 3 92 - 3 - HB2 LEU 93 - HG3 GLU 113 lone 2 97 - 2 - HB2 LEU 93 - HG3 GLU 413 lone 2 97 - 2 - HB2 ARG 74 - HG3 GLU 113 lone 2 100 - 2 - HB2 ARG 74 - HG3 GLU 413 lone 2 100 - 2 - HG LEU 122 - HG3 GLU 113 lone 1 92 - 1 - HG LEU 122 - HG3 GLU 413 lone 1 92 - 1 - HB2 LEU 65 - HG3 GLU 113 lone 1 65 - 1 - HB2 LEU 65 - HG3 GLU 413 lone 1 65 - 1 - HB3 ARG 103 - HG3 GLU 113 lone 1 100 - 1 - HB3 ARG 103 - HG3 GLU 413 lone 1 100 - 1 - HB3 GLU 125 - HG3 GLU 113 lone 1 90 - 1 - HB3 GLU 125 - HG3 GLU 413 lone 1 90 - 1 - QB ARG 46 - HG3 GLU 113 lone 1 100 - 1 - QB ARG 46 - HG3 GLU 413 lone 1 100 - 1 - HB2 ARG 124 - HG3 GLU 413 lone 0 78 - 0 - HB2 ARG 124 - HG3 GLU 113 lone 0 78 - 0 - 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 96 99 - 97 - 3.0=95, 1.8/3850=13...(11) HB2 GLU 113 + HG3 GLU 413 OK 62 99 - 63 - 495=10, 496/1.8=9...(26) HB2 GLU 81 - HG3 GLU 113 OK 18 97 - 18 - 3853/1.8=2, 4.4/3819=2...(5) HB2 GLU 81 - HG3 GLU 413 OK 17 97 - 18 - 3853/1.8=2, 4.4/3819=2...(5) QB GLN 82 - HG3 GLU 113 poor 9 71 - 14 - 3.2/3819=3, ~1056=2...(5) QB GLN 82 - HG3 GLU 413 poor 9 71 - 13 - 3.2/3819=3, ~1056=2...(5) HB3 PRO 97 - HG3 GLU 113 lone 2 97 - 2 - HB3 PRO 97 - HG3 GLU 413 lone 2 97 - 2 - HG LEU 93 - HG3 GLU 113 lone 1 65 - 2 - HG LEU 93 - HG3 GLU 413 lone 1 65 - 2 - HB3 GLU 60 - HG3 GLU 113 lone 1 85 - 1 - HB3 GLU 60 - HG3 GLU 413 lone 1 85 - 1 - QB GLU 54 - HG3 GLU 113 lone 1 99 - 1 - QB GLU 54 - HG3 GLU 413 lone 1 99 - 1 - HG3 GLN 101 - HG3 GLU 113 lone 1 60 - 1 - QB GLU 99 - HG3 GLU 113 lone 1 78 - 1 - HG3 GLN 101 - HG3 GLU 413 lone 1 60 - 1 - QB GLU 99 - HG3 GLU 413 lone 0 78 - 1 - HG LEU 68 - HG3 GLU 113 lone 0 90 - 1 - HG LEU 68 - HG3 GLU 413 lone 0 90 - 0 - HB2 ARG 103 - HG3 GLU 113 lone 0 63 - 1 - HB2 ARG 103 - HG3 GLU 413 lone 0 63 - 1 - QG PRO 38 - HG3 GLU 113 lone 0 78 - 0 - QG PRO 38 - HG3 GLU 413 lone 0 78 - 0 - HB2 GLU 41 - HG3 GLU 113 lone 0 63 - 0 - HB2 GLU 41 - HG3 GLU 413 lone 0 63 - 0 - 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 68 100 - 68 - 3848=14, 1.8/496=10...(26) HB3 PRO 112 - HG2 GLU 413 OK 23 97 - 24 - 3.9/1266=5, 3850/1.8=3...(8) HB3 PRO 112 - HG2 GLU 113 OK 22 97 - 22 - 3.9/1266=6, 3850/1.8=3...(6) HB3 GLU 81 - HG2 GLU 113 OK 15 83 - 19 - 1.8/3853=3, 4.4/1056=3...(7) HB3 GLU 81 - HG2 GLU 413 OK 15 83 - 18 - 1.8/3853=3, 4.4/1056=2...(7) QB ALA 61 - HG2 GLU 413 lone 6 68 - 8 - 1608/1.8=3, 3.7/880=2 QB ALA 61 - HG2 GLU 113 lone 5 68 - 8 - 1608/1.8=2, 3.7/880=2 HG LEU 118 - HG2 GLU 413 lone 4 92 - 5 - HG LEU 118 - HG2 GLU 113 lone 4 92 - 4 - HB2 LEU 93 - HG2 GLU 113 lone 3 97 - 3 - HB2 LEU 93 - HG2 GLU 413 lone 2 97 - 3 - HB2 ARG 74 - HG2 GLU 113 lone 2 100 - 2 - HB2 ARG 74 - HG2 GLU 413 lone 2 100 - 2 - HG LEU 122 - HG2 GLU 413 lone 2 92 - 2 - HG LEU 122 - HG2 GLU 113 lone 2 92 - 2 - HB2 LEU 65 - HG2 GLU 113 lone 1 65 - 2 - HB2 LEU 65 - HG2 GLU 413 lone 1 65 - 2 - HB3 ARG 103 - HG2 GLU 113 lone 1 100 - 1 - HB3 ARG 103 - HG2 GLU 413 lone 1 100 - 1 - QB ARG 46 - HG2 GLU 113 lone 1 100 - 1 - QB ARG 46 - HG2 GLU 413 lone 1 100 - 1 - HB3 GLU 125 - HG2 GLU 113 lone 1 90 - 1 - HB3 GLU 125 - HG2 GLU 413 lone 1 90 - 1 - HB2 ARG 124 - HG2 GLU 413 lone 0 78 - 0 - HB2 ARG 124 - HG2 GLU 113 lone 0 78 - 0 - 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 69 99 - 70 - 496=14, 3851/1.8=10...(26) HB2 GLU 81 - HG2 GLU 113 OK 20 97 - 20 - 3851/1.8=3, 4.4/1056=3...(9) HB2 GLU 81 - HG2 GLU 413 OK 20 97 - 20 - 3851/1.8=3, 496=3...(9) QB GLN 82 - HG2 GLU 113 OK 12 71 - 17 - 3.2/1056=4, ~3819=2...(6) QB GLN 82 - HG2 GLU 413 OK 12 71 - 17 - 3.2/1056=4, ~3819=2...(6) HB3 PRO 97 - HG2 GLU 113 lone 2 97 - 2 - HB3 PRO 97 - HG2 GLU 413 lone 2 97 - 2 - HG LEU 93 - HG2 GLU 113 lone 1 65 - 2 - HG LEU 93 - HG2 GLU 413 lone 1 65 - 2 - HB3 GLU 60 - HG2 GLU 113 lone 1 85 - 1 - HB3 GLU 60 - HG2 GLU 413 lone 1 85 - 1 - QB GLU 54 - HG2 GLU 113 lone 1 99 - 1 - QB GLU 54 - HG2 GLU 413 lone 1 99 - 1 - HG3 GLN 101 - HG2 GLU 113 lone 1 60 - 1 - HG3 GLN 101 - HG2 GLU 413 lone 1 60 - 1 - HG LEU 68 - HG2 GLU 113 lone 1 90 - 1 - QB GLU 99 - HG2 GLU 113 lone 1 78 - 1 - HG LEU 68 - HG2 GLU 413 lone 1 90 - 1 - QB GLU 99 - HG2 GLU 413 lone 1 78 - 1 - QG PRO 38 - HG2 GLU 113 lone 0 78 - 0 - HB2 ARG 103 - HG2 GLU 113 lone 0 63 - 1 - QG PRO 38 - HG2 GLU 413 lone 0 78 - 0 - HB2 ARG 103 - HG2 GLU 413 lone 0 63 - 1 - HB2 GLU 41 - HG2 GLU 113 lone 0 63 - 0 - HB2 GLU 41 - HG2 GLU 413 lone 0 63 - 0 - Peak 3854 from c13no.peaks (1.92, 3.80, 61.11 ppm; 3.04 A): 2 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 62 100 - 62 - 1437=7, 1.8/490=7...(31) HB3 PRO 112 - HA GLU 413 OK 37 97 - 39 - 3.9/3821=4, 1269/2.9=3...(20) HB3 PRO 112 - HA GLU 113 OK 30 97 - 31 - 1269/3.0=5, ~549=2...(16) HB3 GLU 81 - HA GLU 113 OK 11 83 - 14 - 1.8/490=2, 3.7/3825=1...(4) HB3 GLU 81 - HA GLU 413 OK 11 83 - 14 - 1.8/490=2, 3.0/491=1...(4) HB2 LEU 65 - HA ARG 366 poor 8 31 - 25 - 4.2/3825=3, ~943=3...(13) HB2 LEU 65 - HA ARG 66 poor 7 31 - 22 - ~943=4, ~947=3...(11) QB ALA 61 - HA GLU 413 lone 6 68 - 8 - 1608/4.1=2 HG LEU 118 - HA GLU 413 lone 6 92 - 6 - 2.1/3941=1 HG LEU 118 - HA GLU 113 lone 6 92 - 6 - 2.1/3941=1 QB ALA 61 - HA GLU 113 lone 5 68 - 8 - 1608/3.9=1 HB3 GLU 113 - HA ARG 66 lone 5 58 - 9 - 3830/3.0=1, 1437=1 HB3 GLU 113 - HA ARG 366 lone 5 58 - 9 - 3830/3.0=1, 1437=1 HB2 LEU 65 - HA GLU 113 lone 5 65 - 7 - 4.2/3825=1, 3.9/8158=1 HB2 LEU 65 - HA GLU 413 lone 5 65 - 7 - 4.2/3825=1, 3.9/8158=1 HG LEU 122 - HA GLU 413 lone 3 92 - 3 - 3989/3.6=1 HG LEU 122 - HA GLU 113 lone 3 92 - 3 - 3989/3.6=1 HB2 ARG 74 - HA GLU 413 lone 3 100 - 3 - HB2 LEU 93 - HA GLU 113 lone 3 97 - 3 - HB2 ARG 74 - HA GLU 113 lone 3 100 - 3 - HB2 LEU 93 - HA GLU 413 lone 3 97 - 3 - HB3 PRO 112 - HA ARG 66 lone 3 52 - 5 - HB3 PRO 112 - HA ARG 366 lone 3 52 - 5 - HG LEU 122 - HA ARG 366 lone 2 48 - 5 - HG LEU 122 - HA ARG 66 lone 2 48 - 5 - QB ALA 61 - HA ARG 66 lone 2 32 - 5 - 1668/3.6=1 QB ALA 61 - HA ARG 366 lone 2 32 - 5 - 1668/3.6=1 HB3 ARG 103 - HA GLU 113 lone 1 100 - 1 - HB3 ARG 103 - HA GLU 413 lone 1 100 - 1 - HG LEU 118 - HA ARG 366 lone 1 48 - 2 - HG LEU 118 - HA ARG 66 lone 1 48 - 2 - HB2 ARG 74 - HA ARG 366 lone 1 58 - 2 - HB2 ARG 74 - HA ARG 66 lone 1 58 - 2 - HB2 LEU 93 - HA ARG 66 lone 1 52 - 2 - QB ARG 46 - HA GLU 413 lone 1 100 - 1 - HB2 LEU 93 - HA ARG 366 lone 1 52 - 2 - QB ARG 46 - HA GLU 113 lone 1 100 - 1 - HB3 GLU 125 - HA GLU 113 lone 1 90 - 1 - HB3 GLU 125 - HA GLU 413 lone 1 90 - 1 - HB3 GLU 81 - HA ARG 366 lone 1 41 - 1 - HB3 GLU 81 - HA ARG 66 lone 1 41 - 1 - HB2 ARG 124 - HA GLU 413 lone 0 78 - 1 - HB2 ARG 124 - HA GLU 113 lone 0 78 - 1 - HB3 ARG 103 - HA ARG 366 lone 0 57 - 1 - HB3 ARG 103 - HA ARG 66 lone 0 57 - 1 - QB ARG 46 - HA ARG 366 lone 0 57 - 1 - QB ARG 46 - HA ARG 66 lone 0 57 - 1 - HB3 GLU 125 - HA ARG 66 lone 0 47 - 0 - HB3 GLU 125 - HA ARG 366 lone 0 47 - 0 - HB2 ARG 124 - HA ARG 66 lone 0 38 - 0 - HB2 ARG 124 - HA ARG 366 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 43 100 - 43 - 3848/3.0=4, 3.0/3851=4...(25) HB3 PRO 112 - HB2 GLU 413 OK 15 97 - 16 - 3.9/3829=2, 3854/3.0=2...(5) HB3 GLU 81 - HB2 GLU 381 OK 15 49 - 30 - 300=5, 3.0/292=3...(16) HB3 PRO 112 - HB2 GLU 113 OK 14 97 - 15 - 3.9/3829=3, 3854/3.0=1...(4) HB3 GLU 81 - HB2 GLU 413 poor 10 83 - 12 - 300=2, 3.7/3831=1, 3.0/292=1 HB3 GLU 81 - HB2 GLU 113 poor 10 83 - 12 - 300=2, 3.7/3831=1, 3.0/292=1 HB3 GLU 113 - HB2 GLU 381 poor 9 67 - 13 - 1059/4.3=2, 3830/3.9=1...(4) HB3 GLU 113 - HB2 GLU 81 poor 9 67 - 13 - 1059/4.4=2, 3830/3.7=1...(4) HG LEU 118 - HB2 GLU 413 lone 3 92 - 3 - HG LEU 118 - HB2 GLU 113 lone 3 92 - 3 - QB ALA 61 - HB2 GLU 413 lone 2 68 - 3 - 1608/3.0=1 QB ALA 61 - HB2 GLU 113 lone 2 68 - 3 - 1608/3.0=1 HB2 ARG 74 - HB2 GLU 413 lone 1 100 - 1 - HB2 ARG 74 - HB2 GLU 113 lone 1 100 - 1 - HB2 LEU 93 - HB2 GLU 113 lone 1 97 - 1 - HB2 LEU 93 - HB2 GLU 413 lone 1 97 - 1 - HG LEU 122 - HB2 GLU 113 lone 1 92 - 1 - HB2 LEU 65 - HB2 GLU 113 lone 1 65 - 2 - HG LEU 122 - HB2 GLU 413 lone 1 92 - 1 - HB2 LEU 65 - HB2 GLU 413 lone 1 65 - 2 - HB3 PRO 112 - HB2 GLU 381 lone 1 61 - 1 - HB3 PRO 112 - HB2 GLU 81 lone 1 61 - 1 - HB2 ARG 74 - QB GLU 399 lone 1 58 - 1 - HB2 ARG 74 - QB GLU 99 lone 1 58 - 1 - HG LEU 118 - HB2 GLU 381 lone 1 56 - 1 - HB3 ARG 103 - QB GLU 399 lone 1 58 - 1 - HG LEU 118 - HB2 GLU 81 lone 1 56 - 1 - HB3 ARG 103 - QB GLU 99 lone 1 58 - 1 - HB2 ARG 74 - HB2 GLU 381 lone 1 67 - 1 - HB2 ARG 74 - HB2 GLU 81 lone 1 67 - 1 - HB3 PRO 112 - QB GLU 399 lone 1 53 - 1 - HB3 PRO 112 - QB GLU 99 lone 1 53 - 1 - HB2 LEU 93 - HB2 GLU 381 lone 1 61 - 1 - HB2 LEU 93 - HB2 GLU 81 lone 1 61 - 1 - QB ALA 61 - HB2 GLU 81 lone 1 38 - 1 - QB ALA 61 - HB2 GLU 381 lone 1 38 - 1 - HB2 LEU 65 - HB2 GLU 381 lone 1 37 - 1 - HB3 ARG 103 - HB2 GLU 113 lone 0 100 - 0 - HB3 ARG 103 - HB2 GLU 413 lone 0 100 - 0 - HB2 LEU 65 - HB2 GLU 81 lone 0 37 - 1 - QB ARG 46 - HB2 GLU 113 lone 0 100 - 0 - QB ARG 46 - HB2 GLU 413 lone 0 100 - 0 - HB3 GLU 125 - HB2 GLU 113 lone 0 90 - 0 - HB3 GLU 125 - HB2 GLU 413 lone 0 90 - 0 - QB ALA 61 - QB GLU 99 lone 0 33 - 1 - QB ALA 61 - QB GLU 399 lone 0 33 - 1 - HB3 GLU 113 - QB GLU 99 lone 0 59 - 0 - HB3 GLU 113 - QB GLU 399 lone 0 59 - 0 - HB2 ARG 124 - HB2 GLU 413 lone 0 78 - 0 - HB2 ARG 124 - HB2 GLU 113 lone 0 78 - 0 - HB3 GLU 125 - HB2 GLU 381 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 GLU 125 - HB2 GLU 81 lone 0 55 - 0 - HB3 ARG 103 - HB2 GLU 381 lone 0 66 - 0 - QB ARG 46 - HB2 GLU 381 lone 0 66 - 0 - HB3 ARG 103 - HB2 GLU 81 lone 0 66 - 0 - QB ARG 46 - HB2 GLU 81 lone 0 66 - 0 - HB2 ARG 124 - HB2 GLU 381 lone 0 45 - 0 - HB2 ARG 124 - HB2 GLU 81 lone 0 45 - 0 - HG LEU 122 - QB GLU 99 lone 0 49 - 0 - HG LEU 122 - QB GLU 399 lone 0 49 - 0 - HB3 GLU 125 - QB GLU 399 lone 0 48 - 0 - HB3 GLU 125 - QB GLU 99 lone 0 48 - 0 - QB ARG 46 - QB GLU 399 lone 0 58 - 0 - QB ARG 46 - QB GLU 99 lone 0 58 - 0 - HB2 LEU 65 - QB GLU 399 lone 0 31 - 0 - HB2 LEU 65 - QB GLU 99 lone 0 31 - 0 - HG LEU 118 - QB GLU 99 lone 0 49 - 0 - HB2 LEU 93 - QB GLU 399 lone 0 53 - 0 - HB2 LEU 93 - QB GLU 99 lone 0 53 - 0 - HG LEU 118 - QB GLU 399 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 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 = 0.74: HA PRO 109 + QB GLU 414 OK 39 100 - 39 - 573/4.0=9, 3867/2.5=8...(11) HA PRO 109 + QB GLU 114 OK 38 100 - 38 - 573/3.9=9, 3867/2.5=8...(9) HA GLU 41 + QB GLU 414 OK 18 100 - 18 - 3867/2.5=5, 3862/2.5=4...(6) HA GLU 41 + QB GLU 114 OK 17 100 - 17 - 3867/2.5=4, 3862/2.5=4...(6) HA SER 79 - QB GLU 414 lone 4 85 - 5 - 3867/2.5=1 HB2 SER 79 - QB GLU 414 lone 4 85 - 5 - 3867/2.5=1 HA SER 79 - QB GLU 114 lone 4 85 - 5 - 3867/2.5=1 HB2 SER 79 - QB GLU 114 lone 4 85 - 4 - 3867/2.5=1 HA PRO 126 - QB GLU 414 lone 2 65 - 3 - HA PRO 126 - QB GLU 114 lone 2 65 - 2 - Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 4 out of 4 assignments used, quality = 0.80: H SER 111 + QB GLU 414 OK 50 100 - 50 - 563/3.3=9, 3868/2.5=8...(11) H SER 111 + QB GLU 114 OK 48 100 - 48 - 563/3.4=9, 566/3.9=8...(9) H GLN 107 + QB GLU 414 OK 12 98 - 12 - 3868/2.5=2, 3863/2.5=2...(4) H GLN 107 + QB GLU 114 OK 11 98 - 11 - 3868/2.5=2, 3863/2.5=2...(4) 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 55 100 - 55 - 3869/2.5=8, 1277=7...(23) H LEU 118 - QB GLU 414 OK 21 100 - 21 - 1303=3, 534/4.0=3...(9) H LEU 118 - QB GLU 114 OK 18 100 - 18 - 1303=3, 534/3.9=3...(8) H GLN 82 - QB GLU 414 lone 8 90 - 9 - 1057/2.5=3, 3864/2.5=1 H GLN 82 - QB GLU 114 lone 7 90 - 8 - 1057/2.5=3, 3864/2.5=1 H ALA 43 - QB GLU 414 lone 2 71 - 3 - H ALA 43 - QB GLU 114 lone 2 71 - 3 - H ARG 123 - QB GLU 414 lone 1 60 - 2 - H ARG 123 - QB GLU 114 lone 1 60 - 1 - Peak 3859 from c13no.peaks (7.95, 2.11, 30.97 ppm; 3.61 A): 2 out of 14 assignments used, quality = 0.94: H ALA 115 + QB GLU 114 OK 87 100 - 87 - 3.9=79, 534/3.4=11...(11) H ALA 115 + QB GLU 414 OK 52 100 - 52 - 3870/2.5=8, 534/3.3=8...(15) H GLU 41 - QB GLU 414 OK 12 89 - 13 - 3.0/3856=3, 3870/2.5=2...(5) H GLU 41 - QB GLU 114 OK 11 89 - 12 - 3.0/3856=3, 3870/2.5=2...(5) H VAL 104 - QB GLU 414 lone 4 83 - 5 - H VAL 104 - QB GLU 114 lone 4 83 - 5 - H GLY 128 - QB GLU 114 lone 3 99 - 3 - H GLY 128 - QB GLU 414 lone 3 99 - 3 - H ARG 70 - QB GLU 414 lone 2 90 - 3 - H ARG 70 - QB GLU 114 lone 2 90 - 2 - H GLY 121 - QB GLU 414 lone 2 83 - 2 - H GLY 121 - QB GLU 114 lone 2 83 - 2 - H GLN 91 - QB GLU 414 lone 1 63 - 2 - H GLN 91 - QB GLU 114 lone 1 63 - 2 - Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.10 A): 6 out of 12 assignments used, quality = 0.84: H ALA 116 + QB GLU 414 OK 44 100 - 45 - 630/4.0=10, 4.6/3859=9...(13) H ALA 116 + QB GLU 114 OK 42 100 - 42 - 4.6/3859=16, 3874/2.5=9...(10) H GLN 59 + QB GLU 414 OK 19 92 - 20 - 832/2.5=4, 4.0/512=4...(5) H GLN 59 + QB GLU 114 OK 18 92 - 19 - 3874/2.5=5, 4.0/512=4...(5) H LEU 89 + QB GLU 414 OK 15 100 - 15 - 565/4.0=3, 3874/2.5=3...(4) H LEU 89 + QB GLU 114 OK 14 100 - 14 - 3874/2.5=4, 565/3.9=3 H LEU 68 - QB GLU 414 lone 8 99 - 8 - 3874/2.5=2, 565/4.0=1 H LEU 68 - QB GLU 114 lone 8 99 - 8 - 3874/2.5=2, 565/3.9=1 H GLN 101 - QB GLU 414 lone 6 99 - 7 - 4.3/3880=1, 3874/2.5=1 H GLN 101 - QB GLU 114 lone 6 99 - 6 - 3874/2.5=1, 4.3/3880=1 H GLY 127 - QB GLU 114 lone 3 92 - 4 - H GLY 127 - QB GLU 414 lone 3 92 - 4 - Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.09 A): 4 out of 6 assignments used, quality = 0.90: H GLY 110 + QB GLU 414 OK 47 95 - 49 - 4.6/3857=9, 3.6/3856=7...(11) H GLY 110 + QB GLU 114 OK 45 95 - 48 - 4.6/3857=9, 3.6/3856=7...(11) H GLU 113 + QB GLU 414 OK 45 100 - 45 - 536/3.3=11, 543/4.0=7...(12) H GLU 113 + QB GLU 114 OK 39 100 - 39 - 536/3.4=12, 543/3.9=7...(8) H VAL 88 - QB GLU 114 lone 5 63 - 8 - 3875/2.5=2, 4.0/3880=2...(4) H VAL 88 - QB GLU 414 lone 5 63 - 8 - 3875/2.5=2, 4.0/3880=2...(4) Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.82 A): 4 out of 20 assignments used, quality = 0.71: HA PRO 109 + HG3 GLU 414 OK 33 100 - 33 - 3856/2.5=12, 3867/1.8=11...(6) HA PRO 109 + HG3 GLU 114 OK 32 100 - 32 - 3856/2.5=12, 3867/1.8=11...(6) HA GLU 41 + HG3 GLU 414 OK 21 100 - 21 - 3867/1.8=6, 3856/2.5=6...(5) HA GLU 41 + HG3 GLU 114 OK 20 100 - 20 - 3867/1.8=6, 3856/2.5=5...(5) HA SER 79 - HG3 GLU 414 lone 5 85 - 6 - 3867/1.8=2, 3856/2.5=1 HB2 SER 79 - HG3 GLU 414 lone 5 85 - 6 - 3867/1.8=2, 3856/2.5=1 HA SER 79 - HG3 GLU 114 lone 5 85 - 6 - 3867/1.8=2, 3856/2.5=1 HB2 SER 79 - HG3 GLU 114 lone 5 85 - 6 - 3867/1.8=2, 3856/2.5=1 HA GLU 41 - QG GLU 354 lone 4 99 - 4 - 160/4.3=2 HA GLU 41 - QG GLU 54 lone 4 99 - 4 - 160/4.4=2 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 - 2 - HA PRO 126 - HG3 GLU 114 lone 2 65 - 2 - HA PRO 126 - QG GLU 354 lone 1 64 - 2 - HA PRO 126 - QG GLU 54 lone 1 64 - 2 - HA SER 79 - QG GLU 354 lone 1 83 - 1 - HA SER 79 - QG GLU 54 lone 1 83 - 1 - HB2 SER 79 - QG GLU 354 lone 1 83 - 1 - HB2 SER 79 - QG GLU 54 lone 1 83 - 1 - Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.49 A): 4 out of 8 assignments used, quality = 0.82: H SER 111 + HG3 GLU 414 OK 52 100 - 52 - 3857/2.5=18, 3868/1.8=15...(10) H SER 111 + HG3 GLU 114 OK 50 100 - 50 - 3857/2.5=17, 3868/1.8=15...(9) H GLN 107 + HG3 GLU 414 OK 14 98 - 14 - 3857/2.5=4, 3868/1.8=4...(4) H GLN 107 + HG3 GLU 114 OK 14 98 - 14 - 3868/1.8=4, 3857/2.5=4...(4) H SER 111 - QG GLU 354 lone 3 99 - 3 - H SER 111 - QG GLU 54 lone 3 99 - 3 - H GLN 107 - QG GLU 54 lone 1 97 - 1 - H GLN 107 - QG GLU 354 lone 1 97 - 1 - Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 4 out of 20 assignments used, quality = 0.89: H GLU 114 + HG3 GLU 114 OK 70 99 - 71 - 5.0=45, 3869/1.8=15...(9) H GLU 114 + HG3 GLU 414 OK 49 99 - 50 - 3869/1.8=11, 3858/2.5=9...(14) H LEU 118 + HG3 GLU 414 OK 13 99 - 14 - 3858/2.5=3, 3869/1.8=3...(4) H LEU 118 + HG3 GLU 114 OK 13 99 - 13 - 3858/2.5=3, 3869/1.8=3...(4) H GLN 82 - HG3 GLU 114 lone 8 89 - 10 - 1057/1.8=5, 3858/2.5=1 H GLN 82 - HG3 GLU 414 lone 8 89 - 9 - 1057/1.8=5, 3858/2.5=1 H GLU 114 - QG GLU 354 lone 2 100 - 2 - H GLU 114 - QG GLU 54 lone 2 100 - 2 - H ALA 43 - HG3 GLU 114 lone 2 69 - 3 - H ALA 43 - HG3 GLU 414 lone 2 69 - 3 - H ALA 43 - QG GLU 54 lone 2 71 - 2 - 121/4.4=1 H ALA 43 - QG GLU 354 lone 2 71 - 2 - 121/4.3=1 H GLN 82 - QG GLU 54 lone 2 90 - 2 - H GLN 82 - QG GLU 354 lone 1 90 - 2 - H LEU 118 - QG GLU 354 lone 1 100 - 1 - H LEU 118 - QG GLU 54 lone 1 100 - 1 - H ARG 123 - HG3 GLU 414 lone 1 58 - 1 - H ARG 123 - HG3 GLU 114 lone 1 58 - 1 - 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 = 0.82: H ALA 115 + HG3 GLU 414 OK 51 99 - 51 - 3870/1.8=13, 3859/2.5=11...(12) H ALA 115 + HG3 GLU 114 OK 50 99 - 50 - 3859/2.5=19, 3870/1.8=13...(8) H GLU 41 + HG3 GLU 414 OK 15 87 - 17 - 3.0/3862=4, 3870/1.8=3...(5) H GLU 41 + HG3 GLU 114 OK 15 87 - 17 - 3.0/3862=4, 3870/1.8=3...(5) H GLY 128 - HG3 GLU 114 lone 4 98 - 4 - H VAL 104 - HG3 GLU 114 lone 4 81 - 5 - 3870/1.8=1 H VAL 104 - HG3 GLU 414 lone 4 81 - 5 - 3870/1.8=1 H GLY 128 - HG3 GLU 414 lone 3 98 - 3 - H GLY 121 - HG3 GLU 414 lone 3 81 - 4 - H GLY 121 - HG3 GLU 114 lone 3 81 - 4 - H ALA 115 - QG GLU 354 lone 3 100 - 3 - H ALA 115 - QG GLU 54 lone 3 100 - 3 - H GLY 121 - QG GLU 354 lone 2 83 - 3 - H GLY 121 - QG GLU 54 lone 2 83 - 3 - H GLU 41 - QG GLU 354 lone 2 89 - 3 - H GLU 41 - QG GLU 54 lone 2 89 - 3 - H ARG 70 - HG3 GLU 414 lone 2 89 - 3 - H ARG 70 - HG3 GLU 114 lone 2 89 - 2 - H GLN 91 - HG3 GLU 414 lone 1 61 - 2 - H GLN 91 - HG3 GLU 114 lone 1 61 - 2 - H VAL 104 - QG GLU 54 lone 1 83 - 1 - H VAL 104 - QG GLU 354 lone 1 83 - 1 - H GLY 128 - QG GLU 354 lone 1 99 - 1 - H GLY 128 - QG GLU 54 lone 1 99 - 1 - H ARG 70 - QG GLU 54 lone 1 90 - 1 - H ARG 70 - QG GLU 354 lone 1 90 - 1 - H GLN 91 - QG GLU 354 lone 1 63 - 1 - H GLN 91 - QG GLU 54 lone 1 63 - 1 - Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 4 out of 12 assignments used, quality = 0.88: H GLY 110 + HG3 GLU 414 OK 43 93 - 47 - 3861/2.5=10, 4.6/3863=9...(11) H GLY 110 + HG3 GLU 114 OK 42 93 - 46 - 3861/2.5=10, 4.6/3863=9...(10) H GLU 113 + HG3 GLU 414 OK 42 99 - 43 - 3861/2.5=10, 3871/1.8=9...(9) H GLU 113 + HG3 GLU 114 OK 37 99 - 37 - 4.7/3864=11, 3861/2.5=9...(8) H VAL 88 - HG3 GLU 114 lone 5 61 - 8 - 3875/4.0=2, 3871/1.8=2...(4) H VAL 88 - HG3 GLU 414 lone 5 61 - 8 - 3875/4.0=2, 3871/1.8=2...(4) H GLY 110 - QG GLU 354 lone 3 95 - 3 - H GLY 110 - QG GLU 54 lone 3 95 - 3 - H GLU 113 - QG GLU 354 lone 3 100 - 3 - H GLU 113 - QG GLU 54 lone 3 100 - 3 - H VAL 88 - QG GLU 54 lone 1 63 - 1 - H VAL 88 - QG GLU 354 lone 1 63 - 1 - Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 4 out of 10 assignments used, quality = 0.69: HA PRO 109 + HG2 GLU 414 OK 32 100 - 32 - 3856/2.5=11, 3862/1.8=8...(8) HA PRO 109 + HG2 GLU 114 OK 31 100 - 32 - 3856/2.5=11, 3862/1.8=8...(8) HA GLU 41 + HG2 GLU 414 OK 19 100 - 19 - 3856/2.5=5, 3862/1.8=5...(5) HA GLU 41 + HG2 GLU 114 OK 19 100 - 19 - 3856/2.5=5, 3862/1.8=5...(5) HA SER 79 - HG2 GLU 414 lone 5 85 - 5 - 3862/1.8=1, 3856/2.5=1 HA SER 79 - HG2 GLU 114 lone 5 85 - 5 - 3862/1.8=1, 3856/2.5=1 HB2 SER 79 - HG2 GLU 414 lone 5 85 - 5 - 3862/1.8=1, 3856/2.5=1 HB2 SER 79 - HG2 GLU 114 lone 4 85 - 5 - 3862/1.8=1, 3856/2.5=1 HA PRO 126 - HG2 GLU 414 lone 1 65 - 2 - HA PRO 126 - HG2 GLU 114 lone 1 65 - 2 - Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 4 out of 4 assignments used, quality = 0.87: H SER 111 + HG2 GLU 414 OK 58 100 - 58 - 3857/2.5=18, 3863/1.8=15...(12) H SER 111 + HG2 GLU 114 OK 57 100 - 57 - 3857/2.5=17, 3863/1.8=15...(12) H GLN 107 + HG2 GLU 414 OK 17 98 - 17 - 3857/2.5=4, 3863/1.8=4...(4) H GLN 107 + HG2 GLU 114 OK 16 98 - 16 - 3857/2.5=4, 3863/1.8=4...(4) Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 6 out of 10 assignments used, quality = 0.86: H GLU 114 + HG2 GLU 114 OK 59 95 - 62 - 5.0=35, 3864/1.8=12...(9) H GLU 114 + HG2 GLU 414 OK 45 95 - 47 - 3864/1.8=8, 3858/2.5=8...(15) H LEU 118 + HG2 GLU 414 OK 11 98 - 12 - 3858/2.5=3, 3864/1.8=2...(4) H LEU 118 + HG2 GLU 114 OK 11 98 - 11 - 3858/2.5=3, 3864/1.8=2...(4) H GLN 82 + HG2 GLU 114 OK 10 99 - 10 - 1057=5, 3864/1.8=1, 3858/2.5=1 H GLN 82 + HG2 GLU 414 OK 10 99 - 10 - 1057=5, 3864/1.8=1, 3858/2.5=1 H ALA 43 - HG2 GLU 114 lone 2 90 - 3 - H ALA 43 - HG2 GLU 414 lone 2 90 - 2 - HE21 GLN 71 - HG2 GLU 414 lone 1 81 - 1 - HE21 GLN 71 - HG2 GLU 114 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 = 0.86: H ALA 115 + HG2 GLU 114 OK 56 100 - 56 - 3859/2.5=19, 3.6/1444=12...(10) H ALA 115 + HG2 GLU 414 OK 56 100 - 56 - 3859/2.5=11, 1281=11...(13) H GLU 41 + HG2 GLU 414 OK 14 89 - 16 - 3.0/3867=4, 3865/1.8=3...(5) H GLU 41 + HG2 GLU 114 OK 14 89 - 16 - 3.0/3867=4, 3865/1.8=3...(5) H VAL 104 - HG2 GLU 114 lone 4 83 - 5 - H VAL 104 - HG2 GLU 414 lone 4 83 - 5 - H GLY 128 - HG2 GLU 114 lone 4 99 - 4 - H GLY 128 - HG2 GLU 414 lone 3 99 - 3 - H ARG 70 - HG2 GLU 414 lone 2 90 - 3 - H ARG 70 - HG2 GLU 114 lone 2 90 - 3 - H GLY 121 - HG2 GLU 414 lone 2 83 - 3 - H GLY 121 - HG2 GLU 114 lone 2 83 - 2 - H GLN 91 - HG2 GLU 414 lone 1 63 - 2 - H GLN 91 - HG2 GLU 114 lone 1 63 - 2 - Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 4 out of 6 assignments used, quality = 0.82: H GLU 113 + HG2 GLU 414 OK 37 95 - 39 - 3861/2.5=9, 4.7/3869=8...(7) H GLY 110 + HG2 GLU 414 OK 36 76 - 47 - 3861/2.5=9, 4.6/3868=9...(11) H GLY 110 + HG2 GLU 114 OK 35 76 - 47 - 3861/2.5=9, 4.6/3868=9...(11) H GLU 113 + HG2 GLU 114 OK 33 95 - 35 - 4.7/3869=11, 3861/2.5=8...(5) H VAL 88 - HG2 GLU 114 lone 7 87 - 8 - 3875/4.0=2, 4.0/3879=2 H VAL 88 - HG2 GLU 414 lone 7 87 - 8 - 4.0/3879=2, 3875/4.0=2 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 51 100 - 52 - 570=11, 3858/2.5=8...(17) H LEU 118 - HA GLU 114 OK 18 100 - 18 - 534/3.6=4, 3858/2.5=3...(6) H LEU 118 - HA GLU 414 OK 16 100 - 16 - 534/3.6=4, 3858/2.5=3...(5) H GLN 82 - HA GLU 114 lone 8 90 - 9 - 1057/4.0=2, 3822/4.8=2 H GLN 82 - HA GLU 414 lone 7 90 - 7 - 1057/4.0=2, 3858/2.5=1 H GLU 114 - HA TYR 352 lone 3 68 - 4 - H GLU 114 - HA TYR 52 lone 3 68 - 4 - H LEU 118 - HA TYR 352 lone 2 69 - 2 - H LEU 118 - HA TYR 52 lone 2 69 - 2 - H ALA 43 - HA GLU 114 lone 2 71 - 2 - H ALA 43 - HA GLU 414 lone 2 71 - 2 - H ALA 43 - HA TYR 52 lone 1 41 - 3 - 121/3.6=1 H ALA 43 - HA TYR 352 lone 1 41 - 3 - 121/3.6=1 H ARG 123 - HA GLU 114 lone 1 60 - 2 - H ARG 123 - HA GLU 414 lone 1 60 - 1 - H GLN 82 - HA TYR 52 lone 1 56 - 1 - H GLN 82 - HA TYR 352 lone 1 56 - 1 - H ARG 123 - HA TYR 352 lone 0 34 - 0 - H ARG 123 - HA TYR 52 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 52 97 - 54 - 568=11, 534/3.0=10...(15) H GLY 128 - HA GLU 114 lone 6 100 - 6 - 288/4.8=4 H GLU 41 - HA GLU 414 lone 6 68 - 9 - 3859/2.5=2, ~3856=2...(4) H GLU 41 - HA GLU 114 lone 6 68 - 9 - 3859/2.5=2, ~3856=2...(4) H VAL 104 - HA GLU 114 lone 3 60 - 5 - H GLY 128 - HA GLU 414 lone 3 100 - 3 - H VAL 104 - HA GLU 414 lone 2 60 - 4 - H ARG 70 - HA GLU 114 lone 2 71 - 3 - H ARG 70 - HA GLU 414 lone 2 71 - 3 - H GLN 91 - HA GLU 114 lone 2 85 - 2 - H ALA 115 - HA TYR 352 lone 2 64 - 3 - H GLN 91 - HA GLU 414 lone 2 85 - 2 - H ALA 115 - HA TYR 52 lone 2 64 - 3 - H GLY 121 - HA GLU 114 lone 1 60 - 2 - H GLY 121 - HA GLU 414 lone 1 60 - 2 - H GLY 121 - HA TYR 352 lone 1 34 - 2 - H GLY 121 - HA TYR 52 lone 1 34 - 2 - H GLN 91 - HA TYR 352 lone 0 52 - 1 - H GLN 91 - HA TYR 52 lone 0 52 - 1 - H GLY 128 - HA TYR 352 lone 0 68 - 1 - H GLY 128 - HA TYR 52 lone 0 68 - 1 - H ARG 70 - HA TYR 352 lone 0 41 - 1 - H ARG 70 - HA TYR 52 lone 0 41 - 1 - H VAL 104 - HA TYR 352 lone 0 34 - 1 - H VAL 104 - HA TYR 52 lone 0 34 - 1 - H GLU 41 - HA TYR 352 lone 0 39 - 1 - H GLU 41 - HA TYR 52 lone 0 39 - 1 - Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 3.61 A): 5 out of 24 assignments used, quality = 0.63: H ALA 116 + HA GLU 114 OK 29 100 - 29 - 630/3.6=10, 1691/4.9=6...(6) H ALA 116 + HA GLU 414 OK 22 100 - 22 - 630/3.6=6, 4.6/3873=4...(5) H GLN 59 + HA GLU 114 OK 14 92 - 16 - 832=4, 4.0/504=2...(6) H GLN 59 + HA GLU 414 OK 12 92 - 14 - 832=4, 4.0/504=2...(5) H LEU 89 + HA GLU 114 OK 12 100 - 12 - 4.1/3881=3, 565/3.6=2...(6) H LEU 89 - HA GLU 414 lone 10 100 - 10 - 4.1/3881=3, 565/3.6=2...(4) H LEU 68 - HA GLU 114 lone 6 99 - 6 - H GLN 59 - HA TYR 352 lone 5 58 - 9 - 832=2, 4.0/2142=2...(4) H LEU 68 - HA GLU 414 lone 5 99 - 5 - H GLN 59 - HA TYR 52 lone 5 58 - 9 - 832=2, 4.0/2142=2...(4) H GLN 101 - HA GLU 114 lone 4 99 - 4 - H GLN 101 - HA GLU 414 lone 3 99 - 3 - H ALA 116 - HA TYR 352 lone 3 69 - 4 - 4.6/577=1 H ALA 116 - HA TYR 52 lone 3 69 - 4 - 4.6/577=1 H LEU 68 - HA TYR 52 lone 2 65 - 4 - ~2516=1 H LEU 68 - HA TYR 352 lone 2 65 - 3 - H GLY 127 - HA GLU 114 lone 2 92 - 2 - H LEU 89 - HA TYR 352 lone 1 68 - 2 - H LEU 89 - HA TYR 52 lone 1 68 - 2 - H GLY 127 - HA GLU 414 lone 1 92 - 1 - H GLN 101 - HA TYR 352 lone 1 65 - 1 - H GLN 101 - HA TYR 52 lone 1 65 - 1 - H GLY 127 - HA TYR 352 lone 0 58 - 0 - H GLY 127 - HA TYR 52 lone 0 58 - 0 - Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 4.39 A): 6 out of 12 assignments used, quality = 0.87: H GLU 113 + HA GLU 414 OK 43 95 - 45 - 536/3.0=12, 3861/2.5=8...(9) H GLU 113 + HA GLU 114 OK 40 95 - 42 - 536/3.0=14, 543/3.6=8...(8) H GLY 110 + HA GLU 114 OK 32 76 - 42 - 3861/2.5=8, 539/3.0=7...(11) H GLY 110 + HA GLU 414 OK 30 76 - 40 - 3861/2.5=9, 539/3.0=7...(9) H VAL 88 + HA GLU 114 OK 14 87 - 16 - 4.0/3881=5, 4.7/3874=2...(6) H VAL 88 + HA GLU 414 OK 11 87 - 13 - 4.0/3881=4, 4.7/3874=2...(5) H GLU 113 - HA TYR 352 lone 1 60 - 2 - H GLU 113 - HA TYR 52 lone 1 60 - 2 - H VAL 88 - HA TYR 352 lone 1 53 - 2 - H VAL 88 - HA TYR 52 lone 1 53 - 2 - H GLY 110 - HA TYR 352 lone 1 45 - 2 - H GLY 110 - HA TYR 52 lone 1 45 - 2 - Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 0 out of 44 assignments used, low quality = 0.25: QD2 LEU 118 - HG3 GLU 414 OK 13 98 - 14 - 3879/1.8=3, 3880/2.5=3...(6) QD2 LEU 118 - HG3 GLU 114 OK 13 98 - 13 - 3879/1.8=3, 3880/2.5=2...(5) QG1 VAL 77 - HG3 GLU 414 lone 9 100 - 9 - 3879/1.8=2, 2.1/8159=2 QG1 VAL 77 - HG3 GLU 114 lone 9 100 - 9 - 3879/1.8=2, 2.1/8159=2 HB3 LEU 96 - HG3 GLU 414 lone 8 93 - 9 - 3879/1.8=2, 3880/2.5=1 QG1 VAL 88 - HG3 GLU 114 lone 8 100 - 8 - 3879/1.8=2, 3880/2.5=2 HB3 LEU 96 - HG3 GLU 114 lone 8 93 - 9 - 3879/1.8=2, 3880/2.5=1 QG1 VAL 88 - HG3 GLU 414 lone 8 100 - 8 - 3879/1.8=2, 3880/2.5=2 QD1 LEU 118 - HG3 GLU 414 poor 8 68 - 12 - ~3879=2, 3879/1.8=2...(5) QG2 VAL 77 - HG3 GLU 414 lone 8 83 - 10 - 8159=2, 3879/1.8=2, ~3879=1 QG2 VAL 77 - HG3 GLU 114 lone 8 83 - 9 - 8159=2, 3879/1.8=2, ~3879=1 QD1 LEU 118 - HG3 GLU 114 poor 8 68 - 11 - ~3879=2, 3879/1.8=2...(5) QG2 ILE 100 - HG3 GLU 114 lone 6 99 - 6 - 3879/1.8=1 QG2 ILE 100 - HG3 GLU 414 lone 6 99 - 6 - 3879/1.8=1 ?HB3 LEU 73 - HG3 GLU 414 lone 6 100 - 6 - 3879/1.8=2, 3880/2.5=1 ?HB3 LEU 73 - HG3 GLU 114 lone 5 100 - 5 - 3879/1.8=2, 3880/2.5=1 QD1 ILE 100 - QG GLU 54 lone 4 66 - 6 - 3485/2190=1, 8117=1, 3486/2191=1 QG2 ILE 100 - QG GLU 54 lone 4 98 - 4 - QD1 ILE 100 - QG GLU 354 lone 4 66 - 6 - 3485/2190=1, 3486/2191=1 QD1 ILE 100 - HG3 GLU 114 lone 4 68 - 5 - QD1 ILE 100 - HG3 GLU 414 lone 4 68 - 5 - QG2 ILE 100 - QG GLU 354 lone 3 98 - 3 - HB3 LEU 96 - QG GLU 54 lone 3 92 - 4 - HB3 LEU 96 - QG GLU 354 lone 3 92 - 3 - QD1 LEU 93 - HG3 GLU 414 lone 3 60 - 4 - QD2 LEU 86 - HG3 GLU 414 lone 2 90 - 3 - QD1 LEU 93 - HG3 GLU 114 lone 3 60 - 4 - QD2 LEU 86 - HG3 GLU 114 lone 2 90 - 3 - QG1 VAL 88 - QG GLU 354 lone 1 99 - 1 - QG1 VAL 88 - QG GLU 54 lone 1 99 - 1 - QD2 LEU 118 - QG GLU 354 lone 1 97 - 1 - QD2 LEU 118 - QG GLU 54 lone 1 97 - 1 - QG1 VAL 77 - QG GLU 354 lone 1 99 - 1 - QG1 VAL 77 - QG GLU 54 lone 1 99 - 1 - QG2 VAL 77 - QG GLU 354 lone 1 81 - 1 - QG2 VAL 77 - QG GLU 54 lone 1 81 - 1 - QD2 LEU 86 - QG GLU 54 lone 1 89 - 1 - QD2 LEU 86 - QG GLU 354 lone 1 89 - 1 - QD1 LEU 93 - QG GLU 354 lone 1 58 - 1 - QD1 LEU 93 - QG GLU 54 lone 1 58 - 1 - ?HB3 LEU 73 - QG GLU 354 lone 1 99 - 1 - ?HB3 LEU 73 - QG GLU 54 lone 1 99 - 1 - QD1 LEU 118 - QG GLU 354 lone 1 66 - 1 - QD1 LEU 118 - QG GLU 54 lone 0 66 - 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 21 100 - 22 - 3878=6, 2.5/510=3...(10) HB2 PRO 58 - HG3 GLU 414 OK 11 100 - 11 - 512/2.5=2 HB2 PRO 58 - HG3 GLU 114 OK 11 100 - 11 - 512/2.5=2 HB2 PRO 58 - QG GLU 354 lone 6 99 - 6 - HB2 PRO 58 - QG GLU 54 lone 6 99 - 6 - HG2 GLU 85 - HG3 GLU 414 lone 5 100 - 5 - HG2 GLU 85 - HG3 GLU 114 lone 4 100 - 5 - HG2 GLU 60 - HG3 GLU 414 lone 3 96 - 3 - 2243/5.0=1 HG2 GLU 60 - HG3 GLU 114 lone 3 96 - 3 - 2243/5.0=1 HG2 GLU 76 - HG3 GLU 414 lone 2 99 - 2 - HG2 GLU 76 - HG3 GLU 114 lone 2 99 - 2 - HG2 GLU 67 - HG3 GLU 114 lone 2 83 - 2 - HG2 GLU 67 - HG3 GLU 414 lone 2 83 - 2 - HG2 GLU 114 - QG GLU 354 lone 2 99 - 2 - HG2 GLU 114 - QG GLU 54 lone 2 99 - 2 - HB2 PRO 98 - QG GLU 354 lone 1 99 - 1 - HB2 PRO 98 - QG GLU 54 lone 1 99 - 1 - QG GLN 105 - HG3 GLU 414 lone 1 99 - 1 - QG GLN 105 - HG3 GLU 114 lone 1 99 - 1 - 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 - 1 - HG2 GLU 81 - HG3 GLU 114 lone 1 76 - 1 - HG2 GLU 60 - QG GLU 354 lone 1 94 - 1 - HG2 GLU 60 - QG GLU 54 lone 1 94 - 1 - HG2 GLU 81 - QG GLU 54 lone 1 74 - 1 - HG2 GLU 81 - QG GLU 354 lone 1 74 - 1 - HG2 GLN 101 - HG3 GLU 414 lone 0 83 - 1 - HG2 GLN 101 - HG3 GLU 114 lone 0 83 - 1 - HG2 GLU 67 - QG GLU 54 lone 0 81 - 0 - HG2 GLU 67 - QG GLU 354 lone 0 81 - 0 - HG2 GLU 76 - QG GLU 54 lone 0 98 - 0 - HG2 GLU 76 - QG GLU 354 lone 0 98 - 0 - HG2 GLU 85 - QG GLU 354 lone 0 99 - 0 - HG2 GLU 85 - QG GLU 54 lone 0 99 - 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 54 lone 0 81 - 0 - HG2 GLN 101 - QG GLU 354 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 20 100 - 20 - 3877=5, 510/2.5=3...(10) HG2 PRO 58 - HG2 GLU 414 OK 10 97 - 10 - 2.3/1444=2, 510/2.5=1 HG2 PRO 58 - HG2 GLU 114 poor 10 97 - 10 - 2.3/1444=2, 510/2.5=1 HG3 GLU 85 - HG2 GLU 414 lone 5 96 - 5 - HG3 GLU 85 - HG2 GLU 114 lone 5 96 - 5 - HG3 GLU 76 - HG2 GLU 414 lone 2 95 - 2 - HG3 GLU 76 - HG2 GLU 114 lone 2 95 - 2 - HG3 GLU 67 - HG2 GLU 114 lone 2 89 - 2 - HG3 GLU 67 - HG2 GLU 414 lone 2 89 - 2 - QB GLN 107 - HG2 GLU 414 lone 2 63 - 2 - QB GLN 107 - HG2 GLU 114 lone 2 63 - 2 - QG GLU 54 - HG2 GLU 414 lone 1 99 - 1 - QG GLU 54 - HG2 GLU 114 lone 1 99 - 1 - HB VAL 119 - HG2 GLU 414 lone 1 100 - 1 - HB VAL 119 - HG2 GLU 114 lone 1 100 - 1 - HG2 PRO 40 - HG2 GLU 414 lone 1 100 - 1 - HG2 PRO 40 - 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 LEU 89 - HG2 GLU 414 lone 1 100 - 1 - HB2 LEU 89 - HG2 GLU 114 lone 1 100 - 1 - HB2 GLN 64 - HG2 GLU 414 lone 0 96 - 0 - HB2 GLN 64 - HG2 GLU 114 lone 0 96 - 0 - HB2 PRO 38 - HG2 GLU 414 lone 0 100 - 0 - HB2 PRO 38 - HG2 GLU 114 lone 0 100 - 0 - Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 6 out of 22 assignments used, quality = 0.54: QD2 LEU 118 + HG2 GLU 414 OK 16 98 - 16 - 3880/2.5=3, 3876/1.8=3...(6) QD2 LEU 118 + HG2 GLU 114 OK 15 98 - 15 - 3876/1.8=3, 3880/2.5=3...(6) QG1 VAL 77 + HG2 GLU 414 OK 11 100 - 11 - 3876/1.8=2, ~8159=2...(5) QG1 VAL 77 + HG2 GLU 114 OK 11 100 - 11 - 3876/1.8=2, ~8159=2...(5) HB3 LEU 96 + HG2 GLU 414 OK 10 93 - 11 - 3876/1.8=2, 3880/2.5=2 HB3 LEU 96 + HG2 GLU 114 OK 10 93 - 11 - 3876/1.8=2, 3880/2.5=1 QG1 VAL 88 - HG2 GLU 114 poor 10 100 - 10 - 3880/2.5=2, 3876/1.8=2...(4) QG1 VAL 88 - HG2 GLU 414 lone 10 100 - 10 - 3880/2.5=2, 3876/1.8=2...(4) QD1 LEU 118 - HG2 GLU 414 poor 9 68 - 14 - 3880/2.5=2, ~3880=2...(5) QD1 LEU 118 - HG2 GLU 114 poor 9 68 - 13 - 3880/2.5=2, ~3876=2...(5) QG2 VAL 77 - HG2 GLU 414 lone 8 83 - 10 - 8159/1.8=2, ~3876=1...(4) QG2 VAL 77 - HG2 GLU 114 lone 8 83 - 9 - 8159/1.8=2, ~3876=1, 2.1/2779=1 QG2 ILE 100 - HG2 GLU 114 lone 7 99 - 7 - 3876/1.8=1, 3880/2.5=1 QG2 ILE 100 - HG2 GLU 414 lone 7 99 - 7 - 3876/1.8=1, 3880/2.5=1 ?HB3 LEU 73 - HG2 GLU 414 lone 6 100 - 6 - 3876/1.8=2, 3880/2.5=1 ?HB3 LEU 73 - HG2 GLU 114 lone 6 100 - 6 - 3876/1.8=1, 3880/2.5=1 QD1 LEU 93 - HG2 GLU 414 lone 3 60 - 6 - QD1 LEU 93 - HG2 GLU 114 lone 3 60 - 6 - QD1 ILE 100 - HG2 GLU 114 lone 3 68 - 5 - QD1 ILE 100 - HG2 GLU 414 lone 3 68 - 5 - QD2 LEU 86 - HG2 GLU 414 lone 3 90 - 3 - QD2 LEU 86 - HG2 GLU 114 lone 3 90 - 3 - Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 14 out of 22 assignments used, quality = 0.93: QD2 LEU 118 + QB GLU 414 OK 32 98 - 33 - 3917/4.0=4, 3879/2.5=3...(15) QD2 LEU 118 + QB GLU 114 OK 29 98 - 30 - 3917/3.9=4, 3879/2.5=3...(14) QD1 LEU 118 + QB GLU 414 OK 21 68 - 30 - 3922/4.0=3, 3942/4.8=3...(16) QG1 VAL 88 + QB GLU 414 OK 20 100 - 20 - ~3881=3, 3879/2.5=2...(9) QG1 VAL 88 + QB GLU 114 OK 20 100 - 20 - ~3881=4, 3879/2.5=2...(8) QD1 LEU 118 + QB GLU 114 OK 19 68 - 27 - 1286/3.9=3, 4.8/3858=2...(15) HB3 LEU 96 + QB GLU 414 OK 16 93 - 17 - 3879/2.5=2, 3876/2.5=2...(5) HB3 LEU 96 + QB GLU 114 OK 15 93 - 16 - 3879/2.5=2, 3876/2.5=2...(5) QG1 VAL 77 + QB GLU 414 OK 14 100 - 14 - 3879/2.5=2, 3876/2.5=2...(6) QG1 VAL 77 + QB GLU 114 OK 13 100 - 13 - 3879/2.5=2, 3876/2.5=2...(6) QG2 ILE 100 + QB GLU 414 OK 12 99 - 12 - 3879/2.5=2, 3876/2.5=1...(4) QG2 ILE 100 + QB GLU 114 OK 11 99 - 12 - 3879/2.5=2, 3876/2.5=1...(5) QG2 VAL 77 + QB GLU 414 OK 11 83 - 13 - 8159/2.5=2, 3879/2.5=2...(4) QG2 VAL 77 + QB GLU 114 OK 10 83 - 12 - 8159/2.5=2, 3879/2.5=2...(4) ?HB3 LEU 73 - QB GLU 414 lone 9 100 - 9 - 3879/2.5=2, 1278/3.3=2...(4) ?HB3 LEU 73 - QB GLU 114 lone 9 100 - 9 - 3879/2.5=2, 1278/3.4=2...(4) QD1 LEU 93 - QB GLU 414 lone 5 60 - 9 - 3287/2.5=2, ~3288=1, 3299/4.0=1 QD1 ILE 100 - QB GLU 414 lone 5 68 - 7 - QD1 LEU 93 - QB GLU 114 lone 5 60 - 8 - 3287/2.5=2, ~3288=1, 3299/3.9=1 QD1 ILE 100 - QB GLU 114 lone 5 68 - 7 - QD2 LEU 86 - QB GLU 414 lone 5 90 - 5 - QD2 LEU 86 - QB GLU 114 lone 4 90 - 5 - Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 6 out of 12 assignments used, quality = 0.56: QG2 VAL 88 + HA GLU 114 OK 17 98 - 17 - 3151=3, 2.1/3882=3...(7) QG2 VAL 88 + HA GLU 414 OK 14 98 - 14 - 3151=3, 2.1/3882=2...(6) QG1 VAL 119 + HA GLU 114 OK 12 98 - 13 - 8239/3.0=3, 2.1/1760=2, ~8191=1 QG1 VAL 119 + HA GLU 414 OK 12 98 - 12 - 8239/3.0=3, 2.1/1760=2, ~8191=1 QG1 VAL 119 + HA TYR 52 OK 11 65 - 18 - 8240/5.7=8, 2.1/1760=4, ~3957=3 QG1 VAL 119 + HA TYR 352 OK 11 65 - 18 - 8240/5.7=7, 2.1/1760=4, ~3957=3 QG2 VAL 88 - HA TYR 352 lone 3 65 - 4 - QG2 VAL 88 - HA TYR 52 lone 3 65 - 4 - ?HB3 LEU 73 - HA GLU 114 lone 2 99 - 2 - ?HB3 LEU 73 - HA GLU 414 lone 1 99 - 1 - ?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): 9 out of 44 assignments used, quality = 0.76: QD1 ILE 100 + HA TYR 352 OK 25 66 - 38 - 8115/3.7=24, 8114/5.7=15...(4) QG1 VAL 88 + HA GLU 114 OK 17 83 - 21 - 2.1/3881=6, 4.1/3874=2...(7) QD1 ILE 100 + HA TYR 52 OK 15 66 - 22 - 3486/3.7=11, 3485/5.7=7...(4) QG1 VAL 88 + HA GLU 414 OK 14 83 - 17 - 2.1/3881=5, 1278/3.0=2...(6) QD2 LEU 118 + HA GLU 114 OK 14 63 - 22 - 3917/3.6=3, 1278/3.0=2...(11) QD2 LEU 118 + HA GLU 414 OK 13 63 - 20 - 3917/3.6=3, 1278/3.0=2...(11) QD1 LEU 122 + HA GLU 114 OK 12 87 - 14 - 3996/3.6=6, ~3989=2...(4) QD1 LEU 122 + HA GLU 414 OK 12 87 - 14 - 3996/3.6=6, ~3989=2...(4) QG2 ILE 100 + HA GLU 114 OK 10 95 - 11 - 1278/3.0=1, 1676/3.6=1 QG2 ILE 100 - HA GLU 414 lone 9 95 - 9 - 1278/3.0=1, 1676/3.6=1 ?HB3 LEU 73 - HA GLU 114 lone 8 100 - 8 - 1278/3.0=1, 3879/4.0=1 QG2 VAL 77 - HA GLU 114 lone 8 100 - 8 - 8159/4.0=2 QG2 VAL 77 - HA GLU 414 lone 7 100 - 7 - 8159/4.0=2 QG1 VAL 77 - HA GLU 114 lone 7 90 - 8 - 3879/4.0=1 QD1 ILE 100 - HA GLU 114 lone 7 99 - 7 - ?HB3 LEU 73 - HA GLU 414 lone 7 100 - 7 - 1278/3.0=1, 3880/2.5=1 QG1 VAL 77 - HA GLU 414 lone 7 90 - 7 - 3879/4.0=1, 3880/2.5=1 QD2 LEU 122 - HA GLU 114 lone 7 85 - 8 - 3992/3.0=2, ~3989=2 QD2 LEU 122 - HA GLU 414 lone 6 85 - 7 - 3992/3.0=2, ~3989=2 QD1 ILE 100 - HA GLU 414 lone 6 99 - 6 - QQG VAL 104 - HA GLU 114 lone 5 92 - 6 - QG2 ILE 100 - HA TYR 352 lone 5 60 - 9 - 249/3.7=4, 237/5.7=3 QQG VAL 104 - HA GLU 414 lone 4 92 - 5 - QG2 ILE 100 - HA TYR 52 lone 4 60 - 7 - 249/3.7=3, 237/5.7=2 QD2 LEU 86 - HA GLU 114 lone 4 100 - 4 - QD2 LEU 86 - HA GLU 414 lone 4 100 - 4 - QG1 VAL 88 - HA TYR 352 lone 2 50 - 4 - 2.1/3881=1 QG1 VAL 88 - HA TYR 52 lone 2 50 - 4 - 2.1/3881=1 QQG VAL 104 - HA TYR 52 lone 1 58 - 2 - QQG VAL 104 - HA TYR 352 lone 1 58 - 2 - QG1 VAL 77 - HA TYR 352 lone 1 56 - 2 - QG1 VAL 77 - HA TYR 52 lone 1 56 - 2 - QG2 VAL 77 - HA TYR 352 lone 1 69 - 1 - QG2 VAL 77 - HA TYR 52 lone 1 69 - 1 - 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 - QD1 LEU 122 - HA TYR 352 lone 1 53 - 1 - QD1 LEU 122 - HA TYR 52 lone 1 53 - 1 - QD2 LEU 118 - HA TYR 52 lone 1 36 - 2 - QD2 LEU 118 - HA TYR 352 lone 1 36 - 2 - QD2 LEU 122 - HA TYR 52 lone 0 52 - 1 - QD2 LEU 122 - HA TYR 352 lone 0 52 - 1 - Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 8 out of 12 assignments used, quality = 0.80: QG1 VAL 119 + HA ALA 416 OK 31 98 - 32 - 3959=7, 2.1/3960=4...(10) QG1 VAL 119 + HA ALA 116 OK 30 98 - 30 - 3959=7, 2.1/3960=4...(9) QG2 VAL 88 + HA ALA 416 OK 16 98 - 16 - 1298/3.6=5, 2.1/8119=2...(5) QG2 VAL 88 + HA ALA 116 OK 16 98 - 16 - 1298/3.6=5, 2.1/8119=2 QG1 VAL 119 + HA ALA 415 OK 15 92 - 17 - 3959=3, 3959/4.6=3...(6) QG1 VAL 119 + HA ALA 115 OK 12 92 - 13 - 3959=3, 4.0/584=1...(5) QG2 VAL 88 + HA ALA 415 OK 12 92 - 13 - 2.1/8119=2, 2.1/3884=2...(5) QG2 VAL 88 + HA ALA 115 OK 12 92 - 13 - 2.1/8119=2, ~1681=2...(5) ?HB3 LEU 73 - HA ALA 416 lone 3 99 - 3 - 1298/3.6=1 ?HB3 LEU 73 - HA ALA 116 lone 3 99 - 2 - 1298/3.6=1 ?HB3 LEU 73 - HA ALA 415 lone 1 93 - 1 - ?HB3 LEU 73 - HA ALA 115 lone 1 93 - 1 - Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 10 out of 44 assignments used, quality = 0.82: QD2 LEU 118 + HA ALA 415 OK 26 92 - 29 - 2.1/3942=4, 1681/2.1=4...(14) QD2 LEU 118 + HA ALA 115 OK 24 92 - 26 - 2.1/3942=4, 1681/2.1=4...(13) QD1 LEU 118 + HA ALA 415 OK 15 61 - 26 - 3942=4, 2.1/3937=2...(13) QD1 LEU 118 + HA ALA 115 OK 14 61 - 24 - 3942=4, 2.1/3937=2...(13) QG1 VAL 88 + HA ALA 415 OK 14 95 - 15 - 1681/2.1=3, 2.1/3883=2...(6) QG1 VAL 88 + HA ALA 416 OK 14 100 - 14 - 2.1/3883=3, 1297/3.6=2...(4) QG1 VAL 88 + HA ALA 115 OK 13 95 - 14 - 1681/2.1=3, 2.1/3883=2...(6) QG1 VAL 88 + HA ALA 116 OK 13 100 - 13 - 2.1/3883=3, 1297/3.6=2...(4) QD2 LEU 118 + HA ALA 416 OK 12 98 - 13 - 3937/4.6=2, 1297/3.6=2...(5) QD2 LEU 118 + HA ALA 116 OK 10 98 - 10 - 1297/3.6=2, 4.8/586=2 HB3 LEU 96 - HA ALA 416 poor 10 93 - 10 - ~8140=4 HB3 LEU 96 - HA ALA 415 poor 10 86 - 11 - ~1679=4, ~3320=2...(4) HB3 LEU 96 - HA ALA 115 poor 9 86 - 11 - ~1679=4, ~3320=2...(4) HB3 LEU 96 - HA ALA 116 lone 9 93 - 10 - ~8140=4 QD1 LEU 118 - HA ALA 416 lone 7 68 - 10 - 3942/4.6=2, 3942=1, 4.8/8121=1 QG2 ILE 100 - HA ALA 416 lone 7 99 - 7 - 1677/3.0=1 QG2 ILE 100 - HA ALA 116 lone 6 99 - 6 - 1677/3.0=1 QD1 LEU 118 - HA ALA 116 lone 6 68 - 9 - 4.8/586=2, 1297/3.6=1, 3942=1 QG2 ILE 100 - HA ALA 415 lone 6 94 - 6 - 1681/2.1=1, 1677/3.6=1 QG2 ILE 100 - HA ALA 115 lone 5 94 - 5 - 1681/2.1=1, 1677/3.6=1 QG1 VAL 77 - HA ALA 415 lone 4 95 - 4 - QG1 VAL 77 - HA ALA 115 lone 3 95 - 3 - ?HB3 LEU 73 - HA ALA 415 lone 3 95 - 3 - QD1 LEU 93 - HA ALA 415 lone 3 53 - 6 - QD1 LEU 93 - HA ALA 115 lone 3 53 - 6 - QD1 ILE 100 - HA ALA 416 lone 3 68 - 4 - QG1 VAL 77 - HA ALA 416 lone 3 100 - 3 - QD1 ILE 100 - HA ALA 116 lone 3 68 - 4 - QG1 VAL 77 - HA ALA 116 lone 2 100 - 2 - QG2 VAL 77 - HA ALA 415 lone 2 75 - 3 - ?HB3 LEU 73 - HA ALA 115 lone 2 95 - 3 - QD1 ILE 100 - HA ALA 415 lone 2 61 - 4 - QD1 ILE 100 - HA ALA 115 lone 2 61 - 4 - QG2 VAL 77 - HA ALA 416 lone 2 83 - 3 - QG2 VAL 77 - HA ALA 115 lone 2 75 - 3 - QD2 LEU 86 - HA ALA 415 lone 2 82 - 2 - QD2 LEU 86 - HA ALA 115 lone 2 82 - 2 - QG2 VAL 77 - HA ALA 116 lone 2 83 - 2 - ?HB3 LEU 73 - HA ALA 416 lone 2 100 - 2 - QD2 LEU 86 - HA ALA 416 lone 1 90 - 2 - QD2 LEU 86 - HA ALA 116 lone 1 90 - 1 - ?HB3 LEU 73 - HA ALA 116 lone 1 100 - 1 - QD1 LEU 93 - HA ALA 416 lone 1 60 - 2 - QD1 LEU 93 - HA ALA 116 lone 1 60 - 2 - Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 4 out of 8 assignments used, quality = 0.97: QD1 LEU 62 + HA ALA 416 OK 65 92 - 71 - 1619/2.1=21, 978/3.0=12...(18) QD1 LEU 62 + HA ALA 116 OK 64 92 - 70 - 1619/2.1=21, 978/3.0=12...(17) QD1 LEU 62 + HA ALA 415 OK 51 84 - 61 - 1288/3.0=13, 1619/5.0=12...(16) QD1 LEU 62 + HA ALA 115 OK 46 84 - 55 - 1288/3.0=13, 978/3.6=11...(16) ?HB3 LEU 73 - HA ALA 416 OK 15 70 - 21 - 8140/2.1=8, 1679/5.0=4...(4) ?HB3 LEU 73 - HA ALA 415 OK 13 63 - 20 - 1679/2.1=7, 8140/5.0=5...(4) ?HB3 LEU 73 - HA ALA 116 OK 12 70 - 17 - 8140/2.1=7, 978/3.0=4 ?HB3 LEU 73 - HA ALA 115 poor 10 63 - 15 - 1679/2.1=6, 978/3.6=4 Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 5 out of 16 assignments used, quality = 0.99: QD2 LEU 62 + HA ALA 416 OK 75 97 - 78 - ~1619=19, ~8301=12...(18) QD2 LEU 62 + HA ALA 116 OK 72 97 - 75 - ~1619=18, ~8301=12...(16) QD2 LEU 62 + HA ALA 415 OK 61 89 - 68 - 1678/2.1=13, ~1288=12...(18) QD2 LEU 62 + HA ALA 115 OK 56 89 - 63 - 1678/2.1=13, ~1288=12...(15) QD1 LEU 73 + HA ALA 416 OK 48 90 - 53 - ~8141=17, 1618/2.1=7...(13) QD1 LEU 73 - HA ALA 116 OK 45 90 - 50 - ~8141=16, 1618/2.1=7...(12) QD1 LEU 73 - HA ALA 415 OK 32 82 - 39 - 1678/2.1=7, ~1679=5...(10) QD1 LEU 73 - HA ALA 115 OK 28 82 - 34 - 1678/2.1=7, 977/3.6=5...(9) ?HB3 LEU 73 - HA ALA 416 poor 7 42 - 16 - 8141/2.1=14 ?HB3 LEU 73 - HA ALA 116 poor 6 42 - 16 - 8141/2.1=14 HB3 ARG 44 - HA ALA 416 lone 6 100 - 6 - HB3 ARG 44 - HA ALA 415 lone 5 95 - 5 - 1678/2.1=1 HB3 ARG 44 - HA ALA 116 lone 5 100 - 5 - ?HB3 LEU 73 - HA ALA 415 poor 4 36 - 12 - 8141/5.0=10 HB3 ARG 44 - HA ALA 115 lone 4 95 - 4 - ?HB3 LEU 73 - HA ALA 115 lone 1 36 - 3 - Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 5 out of 60 assignments used, quality = 0.96: HG3 PRO 109 + HA ALA 415 OK 51 98 - 52 - ~1686=9, ~3686=7...(15) HG3 PRO 109 + HA ALA 115 OK 50 98 - 52 - ~1686=9, ~3686=7...(15) HB2 LEU 62 + HA ALA 416 OK 49 94 - 52 - ~1619=9, ~8139=6...(19) HB2 LEU 62 + HA ALA 116 OK 47 94 - 50 - ~1619=8, ~8139=6...(17) HB2 LEU 62 + HA ALA 415 OK 39 100 - 39 - 1682/2.1=5, ~1288=5...(14) HB2 LEU 62 - HA ALA 115 OK 38 100 - 39 - ~1288=5, 1682/2.1=5...(14) HG LEU 89 - HA ALA 416 OK 17 61 - 28 - ~8139=3, 2.1/859=2...(14) HG LEU 89 - HA ALA 116 OK 16 61 - 26 - ~8139=3, 2.1/859=2...(14) HG LEU 89 - HA ALA 415 OK 13 68 - 19 - ~1680=3, ~1287=2...(10) HG LEU 89 - HA ALA 115 OK 12 68 - 18 - ~1680=2, ~1287=2...(10) QB LEU 84 - HA ALA 115 OK 11 100 - 11 - 2.3/8318=3, ~1680=1...(5) QB LEU 84 - HA ALA 415 OK 11 100 - 11 - 2.3/8318=3, ~1680=2...(4) HG3 PRO 109 - HA ALA 416 lone 6 92 - 7 - 1682/5.0=3 QB LEU 84 - HA ALA 416 lone 5 95 - 6 - QB LEU 84 - HA ALA 116 lone 5 95 - 5 - 2.3/8318=1 HB2 LEU 45 - HA ALA 415 lone 5 100 - 5 - HB2 LEU 45 - HA ALA 115 lone 5 100 - 4 - HB2 LEU 45 - HA ALA 416 lone 4 95 - 4 - HG2 ARG 70 - HA ALA 415 lone 4 95 - 4 - HG2 ARG 70 - HA ALA 115 lone 4 95 - 4 - HB2 LEU 45 - HA ALA 116 lone 4 95 - 4 - HG3 PRO 109 - HA ALA 116 lone 3 92 - 4 - QE MET 83 - HA ALA 415 lone 3 90 - 3 - QE MET 83 - HA ALA 115 lone 3 90 - 3 - HB2 LEU 86 - HA ALA 415 lone 3 99 - 3 - HB2 LEU 86 - HA ALA 115 lone 3 99 - 3 - HB2 ARG 108 - HA ALA 415 lone 2 99 - 2 - 1682/2.1=1 HB2 ARG 108 - HA ALA 115 lone 2 99 - 2 - 1682/2.1=1 QE MET 83 - HA ALA 416 lone 2 82 - 2 - HB2 LEU 86 - HA ALA 416 lone 2 93 - 2 - HG2 ARG 70 - HA ALA 416 lone 2 87 - 2 - HB2 LEU 86 - HA ALA 116 lone 2 93 - 2 - QD LYS 80 - HA ALA 416 lone 2 82 - 2 - QD LYS 80 - HA ALA 415 lone 2 90 - 2 - HG3 ARG 103 - HA ALA 415 lone 1 93 - 2 - HG3 ARG 103 - HA ALA 115 lone 1 93 - 2 - QE MET 83 - HA ALA 116 lone 1 82 - 2 - QD LYS 80 - HA ALA 116 lone 1 82 - 2 - HB2 ARG 108 - HA ALA 416 lone 1 94 - 1 - QD LYS 80 - HA ALA 115 lone 1 90 - 1 - QB ARG 48 - HA ALA 416 lone 1 63 - 2 - ~2001=1 QB ARG 48 - HA ALA 116 lone 1 63 - 2 - ~2001=1 HG2 ARG 70 - HA ALA 116 lone 1 87 - 1 - HG3 ARG 123 - HA ALA 415 lone 1 100 - 1 - HG3 ARG 123 - HA ALA 115 lone 1 100 - 1 - HG2 ARG 78 - HA ALA 416 lone 1 89 - 1 - HG3 ARG 103 - HA ALA 416 lone 1 86 - 1 - HG3 ARG 123 - HA ALA 416 lone 1 94 - 1 - HG2 ARG 78 - HA ALA 116 lone 1 89 - 1 - HG2 ARG 78 - HA ALA 415 lone 1 97 - 1 - HB2 ARG 108 - HA ALA 116 lone 1 94 - 1 - HG2 ARG 78 - HA ALA 115 lone 1 97 - 1 - HG3 ARG 103 - HA ALA 116 lone 1 86 - 1 - HG3 ARG 123 - HA ALA 116 lone 1 94 - 1 - QB ARG 48 - HA ALA 415 lone 0 71 - 1 - QB ARG 48 - HA ALA 115 lone 0 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): 14 out of 52 assignments used, quality = 0.95: HG LEU 118 + HA ALA 415 OK 31 92 - 34 - 2.1/3942=6, 2.1/3937=4...(14) HG LEU 118 + HA ALA 115 OK 30 92 - 32 - 2.1/3942=6, 2.1/3937=4...(14) HB3 PRO 112 + HA ALA 415 OK 23 97 - 24 - ~3804=5, 1683/2.1=4...(9) HB3 PRO 112 + HA ALA 115 OK 22 97 - 23 - ~3804=4, 1683/2.1=4...(9) HB3 GLU 113 + HA ALA 416 OK 19 95 - 20 - ~3842=3, ~3839=3...(9) HB3 PRO 112 + HA ALA 416 OK 19 89 - 21 - ~3805=3, ~1620=2...(10) HB3 GLU 113 + HA ALA 116 OK 19 95 - 20 - ~3842=3, ~3839=3...(8) HB3 PRO 112 + HA ALA 116 OK 18 89 - 20 - ~3805=3, ~3813=2...(9) HG LEU 122 + HA ALA 415 OK 15 92 - 17 - 3990/3.0=6, ~3996=4...(5) HG LEU 122 + HA ALA 115 OK 15 92 - 17 - 3990/3.0=6, ~3996=4...(6) HB3 GLU 113 + HA ALA 415 OK 14 100 - 14 - 4.2/3895=3, 1683/2.1=2...(6) HB3 GLU 113 + HA ALA 115 OK 13 100 - 13 - 4.2/3895=3, 1683/2.1=2...(6) HG LEU 118 + HA ALA 416 OK 13 84 - 15 - 4.9/584=3, 1293/3.6=3...(7) HG LEU 118 + HA ALA 116 OK 12 84 - 14 - 1293/3.6=3, 4.9/584=3...(6) HB2 LEU 65 - HA ALA 416 poor 9 58 - 16 - ~8139=2, 3.1/8287=2...(7) HB2 LEU 65 - HA ALA 415 poor 9 65 - 14 - ~1680=3, ~1287=2...(5) HB2 LEU 65 - HA ALA 116 poor 9 58 - 15 - ~8139=2, 3.1/8287=1...(7) HB2 LEU 65 - HA ALA 115 poor 9 65 - 13 - ~1680=3, ~1287=2...(5) QB ALA 61 - HA ALA 115 poor 7 68 - 11 - 1601/2.1=4, ~893=1, 1283/3.0=1 HB2 LEU 93 - HA ALA 415 lone 7 97 - 7 - HB2 LEU 93 - HA ALA 115 lone 7 97 - 7 - QB ALA 61 - HA ALA 415 lone 7 68 - 10 - 1601/2.1=3, ~893=1, 1283/3.0=1 HG LEU 122 - HA ALA 416 lone 4 84 - 5 - 4003/4.6=1 QB ALA 61 - HA ALA 416 lone 4 61 - 7 - 1601/5.0=1, ~1659=1 QB ALA 61 - HA ALA 116 lone 3 61 - 5 - ~1659=1 HB2 LEU 93 - HA ALA 416 lone 3 89 - 3 - HG LEU 122 - HA ALA 116 lone 2 84 - 3 - HB2 LEU 93 - HA ALA 116 lone 2 89 - 3 - HB3 ARG 103 - HA ALA 415 lone 2 100 - 2 - HB3 ARG 103 - HA ALA 115 lone 2 100 - 2 - HB3 GLU 81 - HA ALA 416 lone 2 75 - 2 - HB3 GLU 81 - HA ALA 116 lone 2 75 - 2 - HB3 GLU 125 - HA ALA 416 lone 1 82 - 2 - HB3 GLU 125 - HA ALA 116 lone 1 82 - 2 - HB3 GLU 81 - HA ALA 415 lone 1 83 - 2 - HB3 GLU 81 - HA ALA 115 lone 1 83 - 2 - QB ARG 46 - HA ALA 115 lone 1 100 - 1 - QB ARG 46 - HA ALA 415 lone 1 100 - 1 - HB3 ARG 103 - HA ALA 416 lone 1 95 - 1 - HB3 ARG 103 - HA ALA 116 lone 1 95 - 1 - HB3 GLU 125 - HA ALA 415 lone 1 90 - 1 - HB3 GLU 125 - HA ALA 115 lone 1 90 - 1 - QB ARG 46 - HA ALA 416 lone 1 94 - 1 - HB2 ARG 74 - HA ALA 415 lone 1 100 - 1 - HB2 ARG 74 - HA ALA 115 lone 1 100 - 1 - QB ARG 46 - HA ALA 116 lone 1 94 - 1 - HB2 ARG 74 - HA ALA 416 lone 1 95 - 1 - HB2 ARG 74 - HA ALA 116 lone 1 95 - 1 - HB2 ARG 124 - HA ALA 415 lone 0 78 - 1 - HB2 ARG 124 - HA ALA 115 lone 0 78 - 1 - HB2 ARG 124 - HA ALA 416 lone 0 70 - 0 - HB2 ARG 124 - HA ALA 116 lone 0 70 - 0 - Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 6 out of 48 assignments used, quality = 0.92: HB3 PRO 58 + HA ALA 416 OK 42 82 - 52 - 8257/2.1=10, 8252=8...(17) HB3 PRO 58 + HA ALA 116 OK 42 82 - 51 - 8257/2.1=10, 8252=8...(17) HG2 PRO 109 + HA ALA 415 OK 36 92 - 40 - ~1686=6, ~3686=5...(15) HG2 PRO 109 + HA ALA 115 OK 36 92 - 39 - ~1686=6, ~3686=5...(15) QB GLN 59 + HA ALA 416 OK 26 77 - 34 - ~1622=4, ~840=3, ~2205=3...(16) QB GLU 114 + HA ALA 415 OK 24 76 - 32 - 3859/3.0=5, ~3870=3...(13) QB GLN 59 - HA ALA 116 OK 23 77 - 30 - ~1622=4, ~840=3...(16) HB2 PRO 112 - HA ALA 415 OK 22 99 - 22 - ~3804=4, ~3742=2, 1519=2...(8) QB GLU 114 - HA ALA 115 OK 22 76 - 29 - 3859/3.0=9, ~3870=4...(10) HB2 PRO 112 - HA ALA 115 OK 21 99 - 21 - ~3804=4, ~3742=2, 1519=2...(8) HB3 PRO 58 - HA ALA 415 OK 19 90 - 21 - 8257/5.0=5, 8252/4.6=4...(6) HB2 PRO 112 - HA ALA 416 OK 16 93 - 17 - ~3805=3, 1620/2.1=2...(7) HB2 PRO 112 - HA ALA 116 OK 15 93 - 16 - ~3805=3, 1620/2.1=2...(7) QB GLN 59 - HA ALA 415 OK 13 85 - 15 - 2211/3.6=3, ~839=2...(4) HB3 PRO 58 - HA ALA 115 OK 12 90 - 13 - 2176/3.6=3, 8252=2...(4) QB GLN 59 - HA ALA 115 OK 11 85 - 13 - 2211/3.6=2, ~839=1, 130=1 QB GLU 114 - HA ALA 116 poor 9 68 - 14 - 3.9/3896=3, 3860/3.0=2...(5) QB GLU 114 - HA ALA 416 poor 9 68 - 14 - 3860/3.0=3, 3.9/3896=2...(5) HG3 PRO 98 - HA ALA 416 lone 6 89 - 7 - 1563/3.0=2, ~1622=1 HG3 PRO 98 - HA ALA 116 lone 6 89 - 7 - 1563/3.0=2, ~1622=1 HB3 PRO 38 - HA ALA 416 lone 6 89 - 6 - 1.8/8=1 HB3 PRO 38 - HA ALA 116 lone 5 89 - 6 - HG3 PRO 98 - HA ALA 415 lone 3 97 - 3 - 1563/3.6=1 HG3 PRO 97 - HA ALA 416 lone 3 92 - 3 - HB3 PRO 38 - HA ALA 415 lone 3 97 - 3 - HG3 PRO 97 - HA ALA 116 lone 3 92 - 3 - HG2 PRO 109 - HA ALA 416 lone 3 84 - 3 - HG3 PRO 98 - HA ALA 115 lone 3 97 - 3 - 1563/3.6=1 HB3 PRO 38 - HA ALA 115 lone 2 97 - 2 - HG3 PRO 40 - HA ALA 416 lone 2 75 - 3 - HG3 PRO 40 - HA ALA 415 lone 2 83 - 2 - HG3 PRO 40 - HA ALA 116 lone 2 75 - 2 - QB GLN 105 - HA ALA 415 lone 2 100 - 2 - HG2 PRO 109 - HA ALA 116 lone 2 84 - 2 - HG3 PRO 40 - HA ALA 115 lone 2 83 - 2 - QB GLN 105 - HA ALA 115 lone 2 100 - 2 - HG3 PRO 97 - HA ALA 415 lone 2 98 - 2 - QB GLN 105 - HA ALA 416 lone 2 95 - 2 - QB GLN 105 - HA ALA 116 lone 2 95 - 2 - HG3 PRO 97 - HA ALA 115 lone 2 98 - 2 - QB PRO 75 - HA ALA 415 lone 1 100 - 1 - QB PRO 75 - HA ALA 115 lone 1 100 - 1 - QB PRO 75 - HA ALA 416 lone 1 95 - 1 - QB PRO 75 - HA ALA 116 lone 1 95 - 1 - 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): 6 out of 48 assignments used, quality = 0.94: HG2 PRO 58 + HA ALA 416 OK 54 100 - 54 - 2.3/8252=7, ~8257=7...(19) HG2 PRO 58 + HA ALA 116 OK 53 100 - 54 - 2.3/8252=7, ~8257=6...(19) HB2 LEU 89 + HA ALA 416 OK 30 100 - 30 - ~8139=4, 3189/3.0=3...(17) HB2 LEU 89 + HA ALA 116 OK 28 100 - 28 - ~8139=4, 3189/3.0=3...(16) HB VAL 119 + HA ALA 416 OK 26 98 - 27 - 2.1/3883=7, 3960=6...(7) HB VAL 119 + HA ALA 116 OK 25 98 - 26 - 2.1/3883=6, 3960=6...(7) HG3 GLU 114 - HA ALA 115 OK 25 92 - 27 - 3865/3.0=6, ~3859=6...(8) HG3 GLU 114 - HA ALA 415 OK 25 92 - 27 - 3865/3.0=6, ~3870=5...(9) HG3 GLU 67 - HA ALA 416 OK 18 99 - 18 - ~8138=4, 1.8/8119=3...(8) HB2 LEU 89 - HA ALA 415 OK 17 94 - 18 - 3189/3.6=3, ~1680=1...(9) HG3 GLU 67 - HA ALA 116 OK 17 99 - 17 - ~8138=4, 1.8/8119=3...(8) HG2 PRO 58 - HA ALA 415 OK 16 95 - 16 - 2178/3.6=4, 1621/5.0=2...(8) HB2 LEU 89 - HA ALA 115 OK 15 94 - 16 - 3189/3.6=2, ~1680=1...(8) HB VAL 119 - HA ALA 415 OK 13 92 - 15 - 2.1/3883=3, 3960=2...(6) HG2 PRO 58 - HA ALA 115 OK 13 95 - 13 - 2178/3.6=4, 1566/3.0=2...(6) HB VAL 119 - HA ALA 115 poor 10 92 - 11 - 2.1/3883=3, 3960=2...(4) HG3 GLU 114 - HA ALA 416 lone 10 98 - 10 - ~3860=2, ~8137=1...(4) HG3 GLU 114 - HA ALA 116 lone 10 98 - 10 - ~3860=2, ~8137=1...(4) HB2 PRO 38 - HA ALA 416 lone 8 99 - 8 - 8=1 HB2 PRO 38 - HA ALA 116 lone 7 99 - 7 - 8=1 HG3 GLU 67 - HA ALA 415 lone 6 93 - 6 - 2476/3.6=2, 1.8/8119=1 HG3 GLU 85 - HA ALA 415 lone 4 95 - 5 - HG3 GLU 67 - HA ALA 115 lone 4 93 - 4 - 2476/3.6=2 HG2 PRO 40 - HA ALA 416 lone 4 99 - 3 - HG3 GLU 85 - HA ALA 115 lone 3 95 - 4 - HG2 PRO 40 - HA ALA 116 lone 3 99 - 3 - HB2 PRO 38 - HA ALA 415 lone 3 94 - 3 - HG2 PRO 97 - HA ALA 416 lone 3 76 - 4 - HG2 PRO 97 - HA ALA 116 lone 3 76 - 4 - HG3 GLU 85 - HA ALA 416 lone 3 100 - 3 - HG3 GLU 85 - HA ALA 116 lone 3 100 - 3 - HG2 PRO 40 - HA ALA 415 lone 2 94 - 3 - HB2 PRO 38 - HA ALA 115 lone 2 94 - 3 - HG2 PRO 40 - HA ALA 115 lone 2 94 - 2 - HB2 GLN 64 - HA ALA 416 lone 2 78 - 2 - HB2 GLN 64 - HA ALA 116 lone 2 78 - 2 - 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 1 95 - 1 - HG2 PRO 97 - HA ALA 415 lone 1 68 - 2 - HG2 PRO 97 - HA ALA 115 lone 1 68 - 2 - QG GLU 54 - HA ALA 115 lone 1 95 - 1 - HB2 GLN 64 - HA ALA 415 lone 1 70 - 1 - HB2 GLN 64 - HA ALA 115 lone 1 70 - 1 - HG3 GLU 76 - HA ALA 416 lone 1 76 - 1 - HG3 GLU 76 - HA ALA 116 lone 1 76 - 1 - HG3 GLU 76 - HA ALA 415 lone 0 68 - 1 - HG3 GLU 76 - HA ALA 115 lone 0 68 - 1 - Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 6 out of 20 assignments used, quality = 0.94: HZ PHE 92 + HA ALA 416 OK 44 96 - 46 - 176/2.1=9, 117=9...(10) HZ PHE 92 + HA ALA 116 OK 40 96 - 42 - 176/2.1=9, 117=9...(7) QD PHE 92 + HA ALA 416 OK 39 93 - 42 - ~1657=7, 2.2/3893=7...(10) QD PHE 92 + HA ALA 116 OK 36 93 - 39 - ~1657=7, 2.2/3893=6...(9) HE22 GLN 59 + HA ALA 416 OK 34 97 - 35 - 856/2.1=9, ~850=6...(9) HZ PHE 92 + HA ALA 415 OK 33 88 - 37 - ~1688=9, 117=7...(7) QD PHE 92 - HA ALA 415 OK 30 86 - 35 - ~1688=9, 1687/2.1=8...(7) HE22 GLN 59 - HA ALA 116 OK 28 97 - 29 - 856/2.1=8, ~1658=6...(7) QD PHE 92 - HA ALA 115 OK 27 86 - 32 - ~1688=9, 1687/2.1=8...(6) HZ PHE 92 - HA ALA 115 OK 27 88 - 30 - ~1688=9, 117=6...(5) HE22 GLN 59 - HA ALA 415 OK 14 91 - 16 - 856/5.0=4, 167/3.6=3...(4) HE22 GLN 59 - HA ALA 115 poor 10 91 - 11 - 167/3.6=3, 1687/2.1=3 H PHE 50 - HA ALA 416 lone 3 98 - 4 - H PHE 50 - HA ALA 116 lone 3 98 - 3 - HE22 GLN 107 - HA ALA 416 lone 3 100 - 3 - HE22 GLN 107 - HA ALA 415 lone 3 95 - 3 - HE22 GLN 107 - HA ALA 115 lone 3 95 - 3 - HE22 GLN 107 - HA ALA 116 lone 3 100 - 3 - H PHE 50 - HA ALA 415 lone 2 92 - 2 - H PHE 50 - HA ALA 115 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 = 0.85: QE PHE 92 + HA ALA 416 OK 43 83 - 52 - 1657/2.1=14, 2.2/117=8...(10) QE PHE 92 + HA ALA 116 OK 40 83 - 48 - 1657/2.1=14, 2.2/117=8...(9) QE PHE 92 + HA ALA 415 OK 35 75 - 47 - 1688/2.1=13, ~1687=8...(8) QE PHE 92 + HA ALA 115 OK 30 75 - 41 - 1688/2.1=12, ~1687=7...(7) QD PHE 50 - HA ALA 416 lone 9 100 - 9 - 1657/2.1=3, ~77=1 QD PHE 50 - HA ALA 116 lone 8 100 - 8 - 1657/2.1=2 QD PHE 50 - HA ALA 415 lone 6 94 - 7 - 1657/5.0=1 QD PHE 50 - HA ALA 115 lone 5 94 - 5 - HD2 HIS 51 - HA ALA 416 lone 4 99 - 4 - 1657/2.1=2 HD2 HIS 51 - HA ALA 116 lone 4 99 - 4 - 1657/2.1=1 HD2 HIS 51 - HA ALA 415 lone 3 92 - 3 - HD2 HIS 51 - HA ALA 115 lone 2 92 - 2 - 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 40 100 - 40 - 981/2.1=7, 631/3.6=5...(16) H ALA 116 - HA ALA 415 OK 35 95 - 37 - 630/3.0=7, 1691/2.1=6...(14) H GLN 59 - HA ALA 416 OK 28 89 - 32 - 840/2.1=8, 4.0/8252=5...(12) H GLN 59 - HA ALA 116 OK 25 89 - 28 - 840/2.1=7, 4.0/8252=5...(9) H LEU 89 - HA ALA 416 OK 23 100 - 23 - 533/3.6=3, 1662/2.1=2...(11) H LEU 89 - HA ALA 116 OK 21 100 - 21 - 533/3.6=3, 1662/2.1=2...(9) H LEU 89 - HA ALA 415 OK 18 95 - 19 - 565/3.0=3, 1691/2.1=2...(6) H LEU 89 - HA ALA 115 OK 16 95 - 17 - 565/3.0=3, 1691/2.1=2...(5) H GLN 59 - HA ALA 415 OK 14 81 - 18 - 840/5.0=4, 1691/2.1=3...(6) H GLN 59 - HA ALA 115 OK 11 81 - 13 - 1691/2.1=3, 565/3.0=2 H LEU 68 - HA ALA 416 lone 9 99 - 9 - 1662/2.1=1, 4.5/2485=1 H LEU 68 - HA ALA 116 lone 8 99 - 8 - 1662/2.1=1, 4.5/2485=1 H GLN 101 - HA ALA 416 lone 6 97 - 7 - 1662/2.1=1 H LEU 68 - HA ALA 415 lone 5 94 - 6 - 565/3.0=1 H GLN 101 - HA ALA 116 lone 5 97 - 5 - 1662/2.1=1 H GLN 101 - HA ALA 415 lone 5 91 - 5 - 1691/2.1=1 H LEU 68 - HA ALA 115 lone 4 94 - 4 - 565/3.0=1 H GLN 101 - HA ALA 115 lone 4 91 - 4 - 1691/2.1=1 H GLY 127 - HA ALA 415 lone 1 81 - 2 - H GLY 127 - HA ALA 115 lone 1 81 - 1 - 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): 8 out of 16 assignments used, quality = 0.92: H GLU 114 + HA ALA 415 OK 38 99 - 38 - 534/3.0=10, 1689/2.1=10...(10) H GLU 114 + HA ALA 115 OK 33 99 - 33 - 534/3.0=13, 1689/2.1=9...(6) H LEU 118 + HA ALA 415 OK 32 97 - 33 - 586=8, 1689/2.1=5...(12) H LEU 118 + HA ALA 115 OK 29 97 - 30 - 586=7, 1689/2.1=5...(10) H LEU 118 + HA ALA 116 OK 25 89 - 28 - 574/3.6=15, 586=7, 4.6/584=3 H LEU 118 + HA ALA 416 OK 24 89 - 28 - 574/3.6=6, 586=5...(8) H GLU 114 + HA ALA 416 OK 20 93 - 22 - 1689/5.0=5, 574/3.6=3...(8) H GLU 114 + HA ALA 116 OK 17 93 - 19 - 574/3.6=3, 4.6/3896=3...(7) H GLN 82 - HA ALA 415 lone 3 65 - 5 - 534/3.0=1 H GLN 82 - HA ALA 416 lone 3 58 - 5 - 574/3.6=2, 1060/5.0=1 H GLN 82 - HA ALA 115 lone 3 65 - 4 - 534/3.0=1 H ARG 123 - HA ALA 415 lone 2 87 - 3 - H GLN 82 - HA ALA 116 lone 2 58 - 4 - 574/3.6=2 H ARG 123 - HA ALA 115 lone 2 87 - 3 - H ARG 123 - HA ALA 416 lone 1 79 - 1 - H ARG 123 - HA ALA 116 lone 1 79 - 1 - Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 24 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 - 100 - 3.0=100 H ALA 115 - HA ALA 116 OK 40 92 - 44 - 630/3.0=11, 1285/2.1=11...(12) H ALA 115 - HA ALA 415 OK 39 98 - 40 - 1690/2.1=8, 630/3.6=6...(15) H ALA 115 - HA ALA 416 OK 34 92 - 37 - 1285/2.1=8, 630/3.0=7...(13) H GLY 121 - HA ALA 416 lone 6 91 - 6 - 4.6/624=2, 1320/5.0=2 H GLY 121 - HA ALA 415 lone 5 97 - 5 - H VAL 104 - HA ALA 415 lone 4 97 - 5 - 1690/2.1=1 H ARG 70 - HA ALA 415 lone 4 99 - 4 - H GLY 121 - HA ALA 115 lone 4 97 - 4 - H VAL 104 - HA ALA 115 lone 4 97 - 4 - 1690/2.1=1 H ARG 70 - HA ALA 115 lone 4 99 - 4 - H GLY 121 - HA ALA 116 lone 4 91 - 4 - 4.6/624=2 H GLU 41 - HA ALA 415 lone 3 99 - 3 - H GLU 41 - HA ALA 115 lone 2 99 - 2 - H VAL 104 - HA ALA 416 lone 2 91 - 2 - H ARG 70 - HA ALA 416 lone 2 94 - 2 - H GLY 128 - HA ALA 415 lone 2 90 - 2 - H VAL 104 - HA ALA 116 lone 2 91 - 2 - H ARG 70 - HA ALA 116 lone 2 94 - 2 - H GLY 128 - HA ALA 115 lone 2 90 - 2 - H GLY 128 - HA ALA 416 lone 1 82 - 2 - H GLY 128 - HA ALA 116 lone 1 82 - 2 - H GLU 41 - HA ALA 416 lone 1 93 - 1 - H GLU 41 - HA ALA 116 lone 1 93 - 1 - Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 4 out of 20 assignments used, quality = 0.92: QB ALA 116 + HA ALA 117 OK 72 96 - 75 - 5.0=58, 1294/2.9=23...(8) QB ALA 116 + HA ALA 417 OK 38 96 - 41 - 1294/3.0=11, 1624=8...(10) QG2 THR 56 + HA GLU 353 OK 33 70 - 48 - ~2101=6, ~2120=6...(18) QG2 THR 56 + HA GLU 53 OK 33 70 - 47 - ~2101=6, ~2120=6...(18) HB2 LEU 73 - HA ALA 417 lone 7 100 - 7 - 1294/3.0=2, ~1299=1 HB2 LEU 73 - HA ALA 117 lone 6 100 - 6 - 1294/2.9=2, ~1299=1 HB2 LEU 73 - HA GLU 353 lone 6 98 - 6 - HB2 LEU 73 - HA GLU 53 lone 6 98 - 6 - QB ALA 116 - HA GLU 353 lone 5 93 - 5 - 3.6/3902=1 QB ALA 116 - HA GLU 53 lone 5 93 - 5 - 3.6/3902=1 QG2 THR 56 - HA ALA 417 lone 3 73 - 4 - QG2 THR 56 - HA ALA 117 lone 3 73 - 4 - ?HB3 LEU 73 - HA ALA 417 lone 2 92 - 2 - ?HB3 LEU 73 - HA ALA 117 lone 2 92 - 2 - ?HB3 LEU 73 - HA GLU 353 lone 2 88 - 2 - ?HB3 LEU 73 - HA GLU 53 lone 2 88 - 2 - HG3 GLN 91 - HA GLU 353 lone 1 79 - 1 - HG3 GLN 91 - HA GLU 53 lone 1 79 - 1 - HG3 GLN 91 - HA ALA 117 lone 1 83 - 1 - HG3 GLN 91 - HA ALA 417 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 56 98 - 58 - 1472=8, 1.8/1473=8...(22) QB ARG 70 - HA GLU 53 lone 9 98 - 9 - 3.2/2593=1, 1472=1 QB ARG 70 - HA GLU 353 lone 9 98 - 9 - 3.2/2593=1, 1472=1 HB2 GLU 53 - HA ALA 417 lone 9 100 - 8 - 1.8/1473=1, 1472=1, 2.5/95=1 HB2 GLU 53 - HA ALA 117 lone 8 100 - 8 - 1.8/1473=1, 1472=1 QB GLN 82 - HA ALA 417 lone 5 78 - 6 - ~3904=2, 3.2/3903=2, ~1060=1 QB GLN 82 - HA ALA 117 lone 5 78 - 6 - ~3904=2, 3.2/3903=2, ~1060=1 QB ARG 70 - HA ALA 417 lone 4 100 - 4 - QB ARG 70 - HA ALA 117 lone 4 100 - 4 - HB3 GLU 60 - HA ALA 417 lone 4 63 - 6 - HB3 GLU 60 - HA ALA 117 lone 4 63 - 6 - 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 117 lone 2 83 - 2 - HG LEU 93 - HA ALA 417 lone 2 83 - 2 - HB3 PRO 98 - HA ALA 417 lone 2 96 - 2 - HB3 PRO 98 - HA ALA 117 lone 2 96 - 2 - HB3 PRO 98 - HA GLU 353 lone 1 93 - 1 - HB3 PRO 98 - HA GLU 53 lone 1 93 - 1 - HG LEU 93 - HA GLU 353 lone 1 79 - 1 - HG LEU 93 - HA GLU 53 lone 1 79 - 1 - HB2 PRO 109 - HA GLU 353 lone 1 90 - 1 - HB2 PRO 109 - HA GLU 53 lone 1 90 - 1 - HB3 PRO 126 - HA GLU 353 lone 1 98 - 1 - QG PRO 75 - HA GLU 353 lone 1 95 - 1 - HB3 PRO 126 - HA GLU 53 lone 1 98 - 1 - QG PRO 75 - HA GLU 53 lone 1 95 - 1 - QB GLU 76 - HA ALA 417 lone 1 93 - 1 - QB GLU 76 - HA ALA 117 lone 1 93 - 1 - QG PRO 75 - HA ALA 417 lone 1 97 - 1 - QG PRO 75 - HA ALA 117 lone 1 97 - 1 - QB GLN 82 - HA GLU 53 lone 1 75 - 1 - QB GLN 82 - HA GLU 353 lone 1 75 - 1 - QB ARG 123 - HA GLU 353 lone 1 98 - 1 - QB ARG 123 - HA GLU 53 lone 1 98 - 1 - QB ARG 123 - HA ALA 417 lone 1 100 - 1 - QB GLU 76 - HA GLU 353 lone 1 90 - 1 - QB GLU 76 - HA GLU 53 lone 1 90 - 1 - QB ARG 123 - HA ALA 117 lone 1 100 - 1 - HB2 PRO 109 - HA ALA 417 lone 1 93 - 1 - HB2 PRO 109 - HA ALA 117 lone 1 93 - 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 117 lone 1 97 - 1 - HB VAL 104 - HA ALA 417 lone 1 97 - 1 - HB2 ARG 103 - HA GLU 53 lone 1 81 - 1 - HB2 ARG 103 - HA GLU 353 lone 1 81 - 1 - HB3 PRO 126 - HA ALA 417 lone 1 100 - 1 - HB3 PRO 126 - HA ALA 117 lone 1 100 - 1 - HB3 GLN 101 - HA ALA 417 lone 1 68 - 1 - HB2 ARG 103 - HA ALA 117 lone 0 85 - 1 - HB2 ARG 103 - HA ALA 417 lone 0 85 - 1 - HB3 GLN 101 - HA ALA 117 lone 1 68 - 1 - HB3 GLN 101 - HA GLU 353 lone 0 65 - 0 - HB3 GLN 101 - HA GLU 53 lone 0 65 - 0 - 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 - 35 - 1.8/1492=11, 1485=8...(6) HB3 ASP 120 - HA ALA 117 OK 21 60 - 35 - 1.8/1492=11, 1485=8...(6) HA ARG 44 - HA GLU 53 lone 6 89 - 6 - 1845/3.6=1, 1845/3.0=1 HA ARG 44 - HA GLU 353 lone 5 89 - 6 - 1845/3.6=1 HB3 ASP 120 - HA GLU 353 lone 5 57 - 8 - 1.8/1492=3, 1485=2, 4.1/625=2 HB3 ASP 120 - HA GLU 53 lone 5 57 - 8 - 1.8/1492=3, 4.1/625=2, 1485=2 HD3 ARG 78 - HA GLU 353 lone 4 70 - 6 - ~2834=1 HD3 ARG 78 - HA GLU 53 lone 4 70 - 6 - ~2834=1 HA ARG 44 - HA ALA 417 lone 4 92 - 4 - 3901/2.1=1 HA ARG 44 - HA ALA 117 lone 4 92 - 4 - 3901/2.1=1 QB PRO 40 - HA ALA 417 lone 2 96 - 2 - QB PRO 40 - HA ALA 117 lone 2 96 - 2 - HD3 ARG 78 - HA ALA 417 lone 2 73 - 3 - HD3 ARG 78 - HA ALA 117 lone 2 73 - 3 - HG2 GLN 64 - HA ALA 117 lone 2 78 - 3 - HG2 GLN 64 - HA ALA 417 lone 2 78 - 3 - HG2 GLN 64 - HA GLU 53 lone 2 75 - 3 - HG2 GLN 64 - HA GLU 353 lone 2 75 - 3 - QB PRO 40 - HA GLU 353 lone 2 93 - 2 - QB PRO 40 - HA GLU 53 lone 2 93 - 2 - HB3 TRP 72 - HA ALA 417 lone 2 92 - 2 - HB3 TRP 72 - HA ALA 117 lone 2 92 - 2 - HB3 TRP 72 - HA GLU 53 lone 1 89 - 1 - HB3 TRP 72 - HA GLU 353 lone 1 89 - 1 - Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 4 out of 12 assignments used, quality = 0.80: HB2 ASP 120 + HA ALA 417 OK 42 100 - 42 - 1492=14, 1.8/1485=10...(10) HB2 ASP 120 + HA ALA 117 OK 41 100 - 42 - 1492=14, 1.8/1485=10...(10) QB TYR 52 + HA GLU 353 OK 24 79 - 31 - 800/3.0=6, ~2088=5...(9) QB TYR 52 + HA GLU 53 OK 24 79 - 30 - ~150=7, ~2073=6, ~799=6...(7) HB2 ASP 120 - HA GLU 353 lone 10 99 - 9 - 1492=3, 1.8/1485=2, 4.1/625=2 HB2 ASP 120 - HA GLU 53 lone 9 99 - 9 - 1492=3, 1.8/1485=2, 4.1/625=2 QB TYR 52 - HA ALA 417 lone 5 83 - 6 - 1289/3.0=2 QB TYR 52 - HA ALA 117 lone 5 83 - 6 - 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 0 93 - 0 - HB2 ASP 37 - HA GLU 53 lone 0 93 - 0 - Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 4 out of 20 assignments used, quality = 0.72: HB3 ASP 120 + QB ALA 417 OK 33 78 - 42 - 1485/2.1=9, 1487=9...(7) HB3 ASP 120 + QB ALA 117 OK 32 78 - 42 - 1485/2.1=9, 1487=9...(7) HG2 GLN 64 + QB ALA 363 OK 22 54 - 41 - 2339/3.6=9, 1337/4.9=6...(13) HG2 GLN 64 + QB ALA 63 OK 21 54 - 39 - 2339/3.5=10, 1337/4.8=7...(11) 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 HA ARG 44 - QB ALA 363 lone 5 61 - 8 - 895/2.9=2, 1844/3.6=2, ~904=1 HA ARG 44 - QB ALA 63 lone 5 61 - 7 - 1844/3.5=2, 895/2.9=2 QB PRO 40 - QB ALA 417 lone 4 100 - 4 - QB PRO 40 - QB ALA 117 lone 4 100 - 4 - HG2 GLN 64 - QB ALA 117 lone 4 92 - 4 - HG2 GLN 64 - QB ALA 417 lone 4 92 - 4 - QB PRO 40 - QB ALA 63 lone 2 63 - 3 - QB PRO 40 - QB ALA 363 lone 2 63 - 3 - HB3 TRP 72 - QB ALA 417 lone 2 78 - 2 - HB3 TRP 72 - QB ALA 117 lone 2 78 - 2 - HB3 ASP 120 - QB ALA 63 lone 1 43 - 2 - HB3 ASP 120 - QB ALA 363 lone 1 43 - 2 - HB3 TRP 72 - QB ALA 363 lone 0 43 - 1 - HB3 TRP 72 - QB ALA 63 lone 0 43 - 1 - 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 35 100 - 36 - 1695/2.1=9, 578=8...(11) H ALA 117 - HA GLU 353 lone 7 98 - 8 - 578=2, 2.9/523=1 H ALA 117 - HA GLU 53 lone 7 98 - 7 - 578=2, 2.9/523=1 H ALA 61 - HA GLU 53 lone 3 67 - 5 - ~1672=1 H ALA 61 - HA GLU 353 lone 3 67 - 5 - ~1672=1 H ALA 61 - HA ALA 417 lone 2 71 - 3 - H ALA 61 - HA ALA 117 lone 2 71 - 3 - H GLU 90 - HA ALA 417 lone 2 89 - 2 - H GLU 90 - HA ALA 117 lone 2 89 - 2 - H GLY 94 - HA ALA 117 lone 2 97 - 2 - H GLY 94 - HA ALA 417 lone 2 97 - 2 - H VAL 77 - HA ALA 417 lone 1 89 - 1 - H VAL 77 - HA ALA 117 lone 1 89 - 1 - H GLU 90 - HA GLU 353 lone 1 85 - 1 - H GLU 90 - 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 - H VAL 77 - HA GLU 353 lone 0 85 - 1 - H VAL 77 - HA GLU 53 lone 0 85 - 1 - Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 20 assignments used, low quality = 0.00: H ALA 42 - HA GLU 53 lone 10 98 - 10 - 579/3.6=3, 579/3.0=3, 701/3.0=2 H ALA 42 - HA GLU 353 lone 9 98 - 10 - 579/3.6=3, 579/3.0=3, 701/3.0=2 H GLN 82 - HA ALA 417 lone 8 78 - 10 - 3904/2.1=7, 574/3.0=1 H GLN 82 - HA ALA 117 lone 7 78 - 10 - 3904/2.1=6, 574/2.9=1 H ALA 43 - HA GLU 53 lone 7 91 - 8 - 121/3.6=2, 121/3.0=2 H ALA 43 - HA GLU 353 lone 7 91 - 8 - 121/3.6=2, 121/3.0=2 H ALA 43 - HA ALA 117 lone 5 95 - 5 - 3904/2.1=3 H ALA 43 - HA ALA 417 lone 5 95 - 5 - 3904/2.1=3 H GLU 85 - HA ALA 417 lone 5 100 - 5 - 3904/2.1=3 H GLU 85 - HA ALA 117 lone 4 100 - 5 - 3904/2.1=3 HE21 GLN 71 - HA ALA 117 lone 4 99 - 4 - 3904/2.1=3 HE21 GLN 71 - HA ALA 417 lone 4 99 - 4 - 3904/2.1=3 H ALA 42 - HA ALA 117 lone 3 100 - 3 - 3904/2.1=2 H ALA 42 - HA ALA 417 lone 3 100 - 3 - 3904/2.1=2 H GLU 85 - HA GLU 53 lone 1 99 - 1 - H GLU 85 - HA GLU 353 lone 1 99 - 1 - H GLN 82 - HA GLU 53 lone 1 75 - 2 - H GLN 82 - HA GLU 353 lone 1 75 - 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 GLN 82 - QB ALA 417 lone 5 78 - 6 - 3903/2.1=2, 1060=1 H GLN 82 - QB ALA 117 lone 5 78 - 6 - 3903/2.1=2, 1060=1 H GLU 85 - QB ALA 417 lone 2 100 - 2 - 3903/2.1=1 H ALA 43 - QB ALA 117 lone 2 95 - 3 - 3903/2.1=1 H ALA 43 - QB ALA 417 lone 2 95 - 2 - 3903/2.1=1 HE21 GLN 71 - QB ALA 363 lone 2 61 - 4 - 3.5/2616=1, 3.5/2614=1 HE21 GLN 71 - QB ALA 63 lone 2 61 - 4 - H GLU 85 - QB ALA 117 lone 2 100 - 2 - HE21 GLN 71 - QB ALA 117 lone 2 99 - 2 - HE21 GLN 71 - QB ALA 417 lone 2 99 - 2 - H ALA 42 - QB ALA 117 lone 1 100 - 1 - H ALA 42 - QB ALA 417 lone 1 100 - 1 - H GLU 85 - QB ALA 363 lone 0 64 - 1 - H GLU 85 - QB ALA 63 lone 0 64 - 1 - H GLN 82 - QB ALA 363 lone 0 43 - 1 - H GLN 82 - QB ALA 63 lone 0 43 - 1 - H ALA 42 - QB ALA 363 lone 0 63 - 0 - H ALA 42 - QB ALA 63 lone 0 63 - 0 - H ALA 43 - QB ALA 363 lone 0 56 - 0 - H ALA 43 - QB ALA 63 lone 0 56 - 0 - Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.32 A): 4 out of 16 assignments used, quality = 0.56: H ALA 55 + HA GLU 53 OK 20 100 - 20 - 4.6/718=5, 810/3.0=5...(7) H ASP 120 + HA ALA 417 OK 19 96 - 20 - 625=9, 4.1/1492=5...(5) H ASP 120 + HA ALA 117 OK 19 96 - 20 - 625=9, 4.1/1492=5...(5) H ALA 55 + HA GLU 353 OK 16 100 - 16 - 810/3.0=4, ~2077=3...(7) H ASP 120 - HA GLU 353 lone 7 99 - 7 - 625=3, 4.1/1492=1, 4.1/1485=1 H ASP 120 - HA GLU 53 lone 7 99 - 7 - 625=3, 4.1/1492=1, 4.1/1485=1 H ARG 44 - HA GLU 53 lone 3 65 - 4 - 3.0/3899=1, 4.6/3903=1 H ARG 44 - HA GLU 353 lone 3 65 - 4 - 3.0/3899=1, 4.6/3903=1 H ARG 44 - HA ALA 117 lone 2 62 - 4 - H ARG 44 - HA ALA 417 lone 2 62 - 4 - H ARG 48 - HA GLU 353 lone 1 60 - 2 - H ARG 48 - HA GLU 53 lone 1 60 - 2 - H ALA 55 - HA ALA 417 lone 1 98 - 1 - H ALA 55 - HA ALA 117 lone 1 98 - 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): 8 out of 10 assignments used, quality = 0.75: H ALA 43 + HB2 LEU 418 OK 21 100 - 22 - 698/1.8=7, 2.9/1628=4...(9) H ALA 43 + HB2 LEU 118 OK 21 100 - 21 - 698/1.8=7, 2.9/1628=4...(8) HE21 GLN 71 + HB2 LEU 418 OK 20 100 - 20 - 3908/1.8=4, 279=3...(10) HE21 GLN 71 + HB2 LEU 118 OK 20 100 - 20 - 3908/1.8=4, 279=3...(10) H GLU 85 + HB2 LEU 418 OK 12 98 - 12 - 3908/1.8=3, 3.0/324=2...(6) H GLU 85 + HB2 LEU 118 OK 11 98 - 11 - 3908/1.8=3, 3.0/324=2...(5) H GLN 82 + HB2 LEU 418 OK 11 93 - 11 - 3908/1.8=2, 1059/3.0=2 H GLN 82 + HB2 LEU 118 OK 10 93 - 11 - 3908/1.8=2, 1059/3.0=2 H ALA 42 - HB2 LEU 418 poor 10 96 - 10 - 3908/1.8=3, 2.9/533=2 H ALA 42 - HB2 LEU 118 poor 10 96 - 10 - 3908/1.8=3, 2.9/533=2 Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 4.74 A): 5 out of 12 assignments used, quality = 0.92: H ALA 115 + HB2 LEU 418 OK 49 100 - 49 - 1857/3.0=6, 3917/3.1=6...(16) H ALA 115 + HB2 LEU 118 OK 48 100 - 48 - 1857/3.0=6, 3917/3.1=6...(16) H VAL 104 + HB2 LEU 418 OK 39 87 - 45 - 727/1.8=7, ~3586=6...(14) H VAL 104 + HB2 LEU 118 OK 38 87 - 44 - 727/1.8=7, ~3586=6...(14) H ARG 70 + HB2 LEU 418 OK 21 93 - 22 - 196/3.0=4, 991/3.1=3...(7) H ARG 70 - HB2 LEU 118 OK 20 93 - 22 - 196/3.0=4, 991/3.1=3...(7) H GLY 121 - HB2 LEU 418 OK 18 87 - 21 - 619/3.0=6, 1318/3.0=4...(6) H GLY 121 - HB2 LEU 118 OK 17 87 - 20 - 619/3.0=6, 1318/3.0=4...(6) H GLU 41 - HB2 LEU 418 OK 11 92 - 11 - 4.6/3906=2, 3909/1.8=1...(7) H GLU 41 - HB2 LEU 118 OK 10 92 - 11 - 4.6/3906=2, 3909/1.8=1...(6) H GLY 128 - HB2 LEU 418 lone 5 99 - 5 - H GLY 128 - HB2 LEU 118 lone 5 99 - 5 - Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 10 out of 20 assignments used, quality = 0.83: H ALA 43 + HB3 LEU 418 OK 26 100 - 26 - 698=7, 3906/1.8=6...(10) H ALA 43 + HB3 LEU 118 OK 26 100 - 26 - 698=7, 3906/1.8=5...(9) HE21 GLN 71 + HB3 LEU 418 OK 19 100 - 19 - 3906/1.8=5, 1856/3.0=2...(9) HE21 GLN 71 + HB3 LEU 118 OK 18 100 - 18 - 3906/1.8=5, 1856/3.0=2...(9) H ALA 42 + HB3 LEU 118 OK 14 96 - 15 - 4.6/698=3, 700=3...(4) H ALA 42 + HB3 LEU 418 OK 14 96 - 15 - 4.6/698=3, 700=3...(4) H GLU 85 + HB3 LEU 418 OK 12 98 - 12 - 3906/1.8=3, 1856/3.0=1...(7) H GLU 85 + HB3 LEU 118 OK 11 98 - 12 - 3906/1.8=3, 1856/3.0=1...(6) H GLN 82 + HB3 LEU 418 OK 11 93 - 11 - 3906/1.8=3, 1059/3.0=2 H GLN 82 + HB3 LEU 118 OK 10 93 - 11 - 3906/1.8=3, 1059/3.0=2 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 73 lone 0 47 - 1 - H GLN 82 -?HB3 LEU 373 lone 0 47 - 1 - Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 4.73 A): 5 out of 24 assignments used, quality = 0.93: H ALA 115 + HB3 LEU 418 OK 46 100 - 46 - 3907/1.8=7, 1857/3.0=6...(17) H ALA 115 + HB3 LEU 118 OK 45 100 - 45 - 3907/1.8=7, 1857/3.0=6...(17) H VAL 104 + HB3 LEU 418 OK 45 87 - 52 - 3.0/3586=9, 2.8/3593=8...(16) H VAL 104 + HB3 LEU 118 OK 45 87 - 52 - 3.0/3586=9, 2.8/3593=8...(16) H ARG 70 + HB3 LEU 418 OK 21 93 - 22 - 196/3.0=4, 991/3.1=3...(7) H ARG 70 - HB3 LEU 118 OK 21 93 - 22 - 196/3.0=4, 991/3.1=3...(7) H GLY 121 - HB3 LEU 418 OK 20 87 - 23 - 619/3.0=6, 1318/3.0=4...(6) H GLY 121 - HB3 LEU 118 OK 19 87 - 22 - 619/3.0=6, 1318/3.0=4...(7) H GLU 41 - HB3 LEU 418 OK 11 92 - 12 - 4.6/3908=2, 3907/1.8=2...(7) H GLU 41 - HB3 LEU 118 OK 11 92 - 12 - 4.6/3908=2, 3907/1.8=1...(6) H GLY 128 - HB3 LEU 418 lone 6 99 - 6 - H GLY 128 - HB3 LEU 118 lone 6 99 - 5 - H VAL 104 -?HB3 LEU 373 lone 2 42 - 4 - H VAL 104 -?HB3 LEU 73 lone 2 42 - 4 - H ALA 115 -?HB3 LEU 73 lone 1 55 - 1 - H ALA 115 -?HB3 LEU 373 lone 1 55 - 1 - H ARG 70 -?HB3 LEU 73 lone 0 47 - 1 - H ARG 70 -?HB3 LEU 373 lone 0 47 - 1 - H GLU 41 -?HB3 LEU 373 lone 0 46 - 1 - H GLU 41 -?HB3 LEU 73 lone 0 46 - 1 - H GLY 121 -?HB3 LEU 73 lone 0 42 - 1 - H GLY 121 -?HB3 LEU 373 lone 0 42 - 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): 0 out of 16 assignments used, low quality = 0.42: HA LEU 122 - HG LEU 418 OK 24 95 - 26 - 3.0/3911=11, 563=4...(7) HA LEU 122 - HG LEU 118 OK 24 95 - 25 - 3.0/3911=11, 563=4...(7) HA3 GLY 110 - HG LEU 418 lone 6 89 - 7 - ~1257=2, ~3938=2, ~3941=1 HA3 GLY 110 - HG LEU 118 lone 6 89 - 7 - ~1257=2, ~3938=2, ~3941=1 HA ARG 108 - HG LEU 418 lone 5 87 - 5 - ~1251=2, 2.9/1248=1 HA ARG 108 - HG LEU 118 lone 5 87 - 5 - ~1251=2, 2.9/1248=1 HB THR 56 - HG LEU 418 lone 3 99 - 3 - HB THR 56 - HG LEU 118 lone 3 99 - 3 - HA ARG 123 - HG LEU 418 lone 2 60 - 3 - HA ARG 123 - HG LEU 118 lone 2 60 - 3 - HA ALA 55 - HG LEU 118 lone 1 87 - 2 - HA ALA 55 - HG LEU 418 lone 1 87 - 1 - HA ALA 61 - HG LEU 418 lone 1 85 - 2 - HA ALA 61 - HG LEU 118 lone 1 85 - 2 - HB2 SER 111 - HG LEU 418 lone 1 96 - 1 - HB2 SER 111 - HG LEU 118 lone 1 96 - 1 - Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 6 assignments used, low quality = 0.44: H LEU 122 - HG LEU 418 OK 25 96 - 27 - 3.0/3910=7, 1324=4...(10) H LEU 122 - HG LEU 118 OK 25 96 - 26 - 3.0/3910=7, 1324=4...(10) HE21 GLN 64 - HG LEU 418 lone 9 100 - 8 - 918/3.0=2, ~927=2 HE21 GLN 64 - HG LEU 118 lone 8 100 - 8 - 918/3.0=2, ~927=2 H PHE 47 - HG LEU 118 lone 5 99 - 5 - 677=1 H PHE 47 - HG LEU 418 lone 5 99 - 5 - 677=1 Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 3 out of 10 assignments used, quality = 0.90: H LEU 118 + HG LEU 118 OK 69 99 - 70 - 5.2=36, 531/4.9=10...(11) H LEU 118 + HG LEU 418 OK 60 99 - 61 - 3916/2.1=9, 3921/2.1=8...(18) H ALA 43 + HG LEU 418 OK 18 87 - 21 - 698/3.0=4, 2.9/1627=3...(10) H ALA 43 - HG LEU 118 OK 18 87 - 20 - 698/3.0=4, 2.9/1627=3...(10) H GLU 114 - HG LEU 418 OK 16 97 - 16 - 3916/2.1=3, 3921/2.1=2...(5) H GLU 114 - HG LEU 118 OK 16 97 - 16 - 3916/2.1=3, 3921/2.1=2...(5) HE21 GLN 71 - HG LEU 418 OK 12 76 - 16 - 3921/2.1=2, 3916/2.1=2...(8) HE21 GLN 71 - HG LEU 118 OK 12 76 - 15 - 3921/2.1=2, 3916/2.1=2...(8) H GLN 82 - HG LEU 418 OK 11 98 - 11 - 1059=2, 3916/2.1=2...(4) H GLN 82 - HG LEU 118 OK 11 98 - 11 - 1059=2, 3916/2.1=2, 3921/2.1=2 Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 6 out of 12 assignments used, quality = 0.94: H ALA 115 + HG LEU 418 OK 45 99 - 46 - 3917/2.1=7, 3922/2.1=6...(15) H ALA 115 + HG LEU 118 OK 43 99 - 44 - 3917/2.1=7, 3922/2.1=6...(15) H VAL 104 + HG LEU 418 OK 37 97 - 39 - 727/3.0=6, 3922/2.1=5...(11) H VAL 104 + HG LEU 118 OK 37 97 - 38 - 727/3.0=6, 3922/2.1=5...(11) H GLY 121 + HG LEU 418 OK 32 97 - 33 - 4.6/3911=8, 1318=7...(10) H GLY 121 + HG LEU 118 OK 31 97 - 33 - 4.6/3911=8, 1318=6...(10) H ARG 70 - HG LEU 418 OK 21 99 - 21 - 3922/2.1=4, 3917/2.1=4...(7) H ARG 70 - HG LEU 118 OK 21 99 - 21 - 3922/2.1=4, 3917/2.1=4...(7) H GLU 41 - HG LEU 418 lone 9 99 - 9 - ~3924=2, 3922/2.1=1...(5) H GLU 41 - HG LEU 118 lone 8 99 - 8 - ~3924=2, 3922/2.1=1...(5) H GLY 128 - HG LEU 418 lone 5 92 - 5 - H GLY 128 - HG LEU 118 lone 4 92 - 5 - Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.62 A): 7 out of 12 assignments used, quality = 0.92: HE22 GLN 107 + QD2 LEU 418 OK 62 100 - 62 - 2.3/3934=12, 1.7/3915=11...(11) HE22 GLN 107 + QD2 LEU 118 OK 61 100 - 61 - 2.3/3934=11, 1.7/3915=11...(10) HE22 GLN 59 + QD2 LEU 418 OK 15 93 - 16 - 855/3.1=3, 1.7/851=3...(5) QD PHE 92 + QD2 LEU 418 OK 13 87 - 15 - 627/4.9=3, 3919/2.1=2...(4) HZ PHE 92 + QD2 LEU 418 OK 11 99 - 11 - 627/4.9=2, 3919/2.1=2, 171/2.1=1 HE22 GLN 59 + QD2 LEU 118 OK 11 93 - 11 - 855/3.1=2, 1.7/851=2...(4) QD PHE 92 + QD2 LEU 118 OK 10 87 - 12 - 3919/2.1=2, 150=1, 4.6/766=1 HZ PHE 92 - QD2 LEU 118 lone 8 99 - 9 - 3919/2.1=1 HE22 GLN 64 - QD2 LEU 418 poor 7 60 - 12 - ~3911=4, ~918=2...(4) HE22 GLN 64 - QD2 LEU 118 poor 7 60 - 11 - ~3911=4, ~918=2...(4) H PHE 50 - QD2 LEU 418 lone 2 100 - 2 - H PHE 50 - QD2 LEU 118 lone 2 100 - 2 - Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 4 out of 6 assignments used, quality = 0.96: HE21 GLN 107 + QD2 LEU 418 OK 66 100 - 66 - 2.3/3934=11, 1239/3.1=11...(14) HE21 GLN 107 + QD2 LEU 118 OK 65 100 - 65 - 1239/3.1=11, 2.3/3934=11...(13) H GLN 107 + QD2 LEU 418 OK 41 85 - 49 - 3.3/3933=12, 4.3/3934=7...(12) H GLN 107 + QD2 LEU 118 OK 41 85 - 48 - 3.3/3933=12, 4.3/3934=7...(12) H SER 111 - QD2 LEU 418 OK 14 65 - 21 - 1265=4, 1265/2.1=2...(6) H SER 111 - QD2 LEU 118 OK 14 65 - 21 - 1265=4, 1265/2.1=2...(6) Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 3 out of 10 assignments used, quality = 0.92: H LEU 118 + QD2 LEU 118 OK 70 99 - 71 - 4.8=40, 3.0/887=13...(12) H LEU 118 + QD2 LEU 418 OK 66 99 - 66 - 3.0/887=13, 1305=10...(21) H GLU 114 + QD2 LEU 418 OK 21 97 - 22 - 4.6/3917=3, 3921/2.1=2...(8) H GLU 114 - QD2 LEU 118 OK 20 97 - 21 - 4.6/3917=2, 3921/2.1=2...(8) HE21 GLN 71 - QD2 LEU 418 OK 15 76 - 20 - 3.5/2617=3, 3.5/2618=2...(9) HE21 GLN 71 - QD2 LEU 118 OK 15 76 - 19 - 3.5/2617=3, 3.5/2618=2...(9) H ALA 43 - QD2 LEU 418 OK 15 87 - 17 - 698/3.1=4, 3912/2.1=2...(8) H ALA 43 - QD2 LEU 118 OK 14 87 - 17 - 698/3.1=4, 3912/2.1=2...(8) H GLN 82 - QD2 LEU 418 OK 13 98 - 13 - 1059/2.1=2, 3921/2.1=2 H GLN 82 - QD2 LEU 118 OK 12 98 - 13 - 1059/2.1=2, 3921/2.1=2 Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.06 A): 6 out of 12 assignments used, quality = 0.93: H ALA 115 + QD2 LEU 418 OK 47 99 - 48 - 1286=7, 3922/2.1=5...(16) H ALA 115 + QD2 LEU 118 OK 46 99 - 47 - 1286=6, 3922/2.1=5...(15) H VAL 104 + QD2 LEU 418 OK 35 97 - 36 - 727/3.1=5, 3922/2.1=5...(11) H VAL 104 + QD2 LEU 118 OK 34 97 - 36 - 727/3.1=5, 3922/2.1=4...(11) H ARG 70 + QD2 LEU 418 OK 25 99 - 25 - 3922/2.1=4, 3.0/3939=3...(11) H ARG 70 + QD2 LEU 118 OK 24 99 - 24 - 3922/2.1=4, 3.0/3939=3...(11) H GLY 121 - QD2 LEU 418 OK 19 97 - 20 - 619/4.0=4, 1318/2.1=4...(8) H GLY 121 - QD2 LEU 118 OK 19 97 - 19 - 619/3.8=4, 1318/2.1=4...(7) H GLU 41 - QD2 LEU 418 lone 8 99 - 8 - ~3924=1, 3922/2.1=1 H GLU 41 - QD2 LEU 118 lone 8 99 - 8 - ~3924=1, 3922/2.1=1 H GLY 128 - QD2 LEU 418 lone 4 92 - 5 - H GLY 128 - QD2 LEU 118 lone 4 92 - 5 - Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 3 out of 12 assignments used, quality = 0.91: HE22 GLN 107 + QD1 LEU 418 OK 68 100 - 68 - 3.8/3935=13, 2.3/3936=13...(12) HE22 GLN 107 + QD1 LEU 118 OK 67 100 - 67 - 3.8/3935=13, 2.3/3936=13...(11) QD PHE 92 + QD1 LEU 418 OK 18 87 - 21 - 4.6/3923=7, 627/4.9=4 HE22 GLN 59 - QD1 LEU 418 OK 16 93 - 17 - 855/3.1=4, 3914/2.1=3...(7) QD PHE 92 - QD1 LEU 118 OK 15 87 - 17 - 4.6/3923=7, 3914/2.1=2 HZ PHE 92 - QD1 LEU 418 OK 12 99 - 12 - 627/4.9=3, 3914/2.1=2, 171/2.1=1 HE22 GLN 59 - QD1 LEU 118 OK 12 93 - 12 - 855/3.1=2, 3914/2.1=2...(4) HE22 GLN 64 - QD1 LEU 418 poor 9 60 - 15 - ~3911=4, ~918=3...(5) HE22 GLN 64 - QD1 LEU 118 poor 9 60 - 15 - ~3911=4, ~918=3...(5) HZ PHE 92 - QD1 LEU 118 lone 9 99 - 9 - 3914/2.1=2, 171/2.1=1 H PHE 50 - QD1 LEU 418 lone 3 100 - 3 - H PHE 50 - QD1 LEU 118 lone 2 100 - 2 - Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 4 out of 6 assignments used, quality = 0.95: HE21 GLN 107 + QD1 LEU 418 OK 65 100 - 65 - 2.3/3936=12, 1239/3.1=12...(12) HE21 GLN 107 + QD1 LEU 118 OK 64 100 - 64 - 1239/3.1=12, 2.3/3936=12...(11) H GLN 107 + QD1 LEU 418 OK 39 85 - 46 - 3.3/3935=13, 4.3/3936=8...(10) H GLN 107 + QD1 LEU 118 OK 38 85 - 46 - 3.3/3935=13, 4.3/3936=8...(10) H SER 111 - QD1 LEU 418 OK 13 65 - 19 - 1265=3, 1265/2.1=3...(7) H SER 111 - QD1 LEU 118 OK 12 65 - 19 - 1265=3, 1265/2.1=3...(7) Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 2 out of 10 assignments used, quality = 0.91: H LEU 118 + QD1 LEU 118 OK 73 99 - 74 - 4.8=46, 3.0/886=11...(11) H LEU 118 + QD1 LEU 418 OK 66 99 - 67 - 3.0/886=9, 3916/2.1=9...(20) H GLU 114 - QD1 LEU 418 OK 18 97 - 18 - 3916/2.1=3, 4.6/3922=2...(6) H GLU 114 - QD1 LEU 118 OK 17 97 - 18 - 3916/2.1=3, 4.6/3922=2...(6) HE21 GLN 71 - QD1 LEU 418 OK 16 76 - 22 - 3.5/2617=3, 3.5/2618=3...(9) HE21 GLN 71 - QD1 LEU 118 OK 16 76 - 21 - 3.5/2617=3, 3.5/2618=3...(9) H ALA 43 - QD1 LEU 418 OK 16 87 - 18 - 698/3.1=4, 3912/2.1=3...(8) H ALA 43 - QD1 LEU 118 OK 16 87 - 18 - 698/3.1=4, 3912/2.1=3...(8) H GLN 82 - QD1 LEU 418 OK 14 98 - 14 - 1059/2.1=2, 2.9/3942=2...(4) H GLN 82 - QD1 LEU 118 OK 13 98 - 13 - 1059/2.1=2, 2.9/3942=2...(4) Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.07 A): 8 out of 14 assignments used, quality = 0.94: H ALA 115 + QD1 LEU 418 OK 38 90 - 43 - 3917/2.1=6, 3.0/3942=6...(18) H ALA 115 + QD1 LEU 118 OK 37 90 - 41 - 3917/2.1=6, 3.0/3942=5...(16) H VAL 104 + QD1 LEU 418 OK 35 100 - 35 - 3.0/3941=6, 727/3.1=5...(11) H VAL 104 + QD1 LEU 118 OK 34 100 - 35 - 3.0/3941=6, 727/3.1=5...(11) H ARG 70 + QD1 LEU 418 OK 29 100 - 29 - 991=4, 3.0/3940=4...(11) H ARG 70 + QD1 LEU 118 OK 28 100 - 28 - 991=4, 3.0/3940=4...(11) H GLY 121 + QD1 LEU 418 OK 17 100 - 17 - 619/4.0=5, 1318/2.1=4...(5) H GLY 121 + QD1 LEU 118 OK 17 100 - 17 - 619/3.8=5, 1318/2.1=4...(5) H GLU 41 - QD1 LEU 418 lone 9 100 - 9 - 3.0/3924=2, 3917/2.1=1 H GLU 41 - QD1 LEU 118 lone 9 100 - 8 - 3.0/3924=2, 3917/2.1=1 H GLY 128 - QD1 LEU 418 lone 3 76 - 4 - H GLY 128 - QD1 LEU 118 lone 3 76 - 4 - H LEU 73 - QD1 LEU 418 lone 1 60 - 2 - H LEU 73 - QD1 LEU 118 lone 1 60 - 2 - Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 10 assignments used, low quality = 0.28: H LEU 93 - QD1 LEU 418 OK 15 100 - 15 - 766=2, 766/2.1=2...(6) H LEU 93 - QD1 LEU 118 OK 15 100 - 15 - 766=2, 766/2.1=2...(6) H LEU 62 - QD1 LEU 418 lone 10 97 - 10 - 2.9/3941=2, 886/2.1=1, 886=1 H LEU 62 - QD1 LEU 118 lone 9 97 - 10 - 2.9/3941=2, 886/2.1=1, 886=1 H GLN 64 - QD1 LEU 418 lone 4 100 - 4 - H GLN 64 - QD1 LEU 118 lone 4 100 - 4 - H LEU 45 - QD1 LEU 418 lone 3 83 - 3 - H LEU 45 - QD1 LEU 118 lone 3 83 - 3 - 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 - 34 - 3.6/3940=11, ~3685=3...(11) HA PRO 109 + QD1 LEU 118 OK 33 100 - 33 - 3.6/3940=11, ~3685=3...(10) HA GLU 41 - QD1 LEU 418 lone 7 98 - 7 - 3.0/3922=1 HA GLU 41 - QD1 LEU 118 lone 7 98 - 7 - 3.0/3922=1 HA PRO 126 - QD1 LEU 418 lone 4 83 - 4 - 2.3/3935=1 HA PRO 126 - QD1 LEU 118 lone 4 83 - 4 - 2.3/3935=1 HA PHE 47 - QD1 LEU 118 lone 2 63 - 3 - ~3911=1 HA PHE 47 - QD1 LEU 418 lone 2 63 - 3 - ~3911=1 HA SER 79 - QD1 LEU 118 lone 1 96 - 1 - HA SER 79 - QD1 LEU 418 lone 1 96 - 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 48 100 - 48 - 3930=10, 3928/3.0=6...(24) QD2 LEU 118 - HG LEU 418 OK 39 85 - 46 - 3929=7, 2.1/3930=6...(24) QD1 LEU 93 - HG LEU 118 lone 4 100 - 4 - QD1 LEU 93 - HG LEU 418 lone 4 100 - 4 - HB3 LEU 96 - HG LEU 118 lone 2 93 - 2 - HB3 LEU 96 - HG LEU 418 lone 2 93 - 2 - QG1 VAL 88 - HG LEU 118 lone 1 65 - 2 - QG1 VAL 88 - HG LEU 418 lone 1 65 - 2 - ?HB3 LEU 73 - HG LEU 118 lone 1 100 - 1 - ?HB3 LEU 73 - HG LEU 418 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 48 100 - 48 - 3929=8, 890/3.0=6...(24) QD1 LEU 118 - HG LEU 418 OK 42 90 - 47 - 3930=9, 2.1/3929=5...(24) QD1 LEU 93 - HG LEU 118 lone 3 85 - 4 - QD1 LEU 93 - HG LEU 418 lone 3 85 - 4 - HB3 LEU 96 - HG LEU 118 lone 3 100 - 3 - QG1 VAL 88 - HG LEU 118 lone 2 98 - 2 - QG1 VAL 88 - HG LEU 418 lone 2 98 - 2 - HB3 LEU 96 - HG LEU 418 lone 2 100 - 2 - QG2 ILE 100 - HG LEU 118 lone 1 90 - 2 - QG2 ILE 100 - HG LEU 418 lone 1 90 - 1 - ?HB3 LEU 73 - HG LEU 118 lone 1 100 - 1 - ?HB3 LEU 73 - HG LEU 418 lone 1 100 - 1 - QG1 VAL 77 - HG LEU 118 lone 1 95 - 1 - QG1 VAL 77 - HG LEU 418 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 84 100 - 85 - 890/2.1=14, 3928/2.1=14...(34) QB ALA 42 - HG LEU 118 OK 10 73 - 14 - 4.6/1627=2, 2.1/1584=2...(7) QB ALA 42 - HG LEU 418 poor 10 73 - 14 - 4.6/1627=2, 3.6/3912=2...(7) HG3 ARG 78 - HG LEU 118 lone 8 96 - 8 - 890/2.1=1, 3928/2.1=1, 533/3.0=1 HG3 ARG 78 - HG LEU 418 lone 8 96 - 8 - 890/2.1=1, 3928/2.1=1, 533/3.0=1 QB ALA 102 - HG LEU 418 lone 3 81 - 4 - QB ALA 102 - HG LEU 118 lone 3 81 - 4 - ?HB3 LEU 73 - HG LEU 118 lone 1 68 - 2 - ?HB3 LEU 73 - HG LEU 418 lone 1 68 - 2 - 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 78 100 - 78 - 890/2.1=12, 541=10...(36) HG3 ARG 78 - QD1 LEU 418 lone 7 96 - 7 - 890/2.1=1 QB ALA 42 - QD1 LEU 118 lone 6 73 - 9 - 3927/2.1=1, 3.6/3921=1 QB ALA 42 - QD1 LEU 418 lone 6 73 - 9 - 3927/2.1=1, 3.6/3921=1 HG3 ARG 78 - QD1 LEU 118 lone 6 96 - 6 - 890/2.1=1 QB ALA 102 - QD1 LEU 418 lone 2 81 - 3 - QB ALA 102 - QD1 LEU 118 lone 2 81 - 3 - ?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...(27) HG LEU 122 - QD2 LEU 418 OK 13 100 - 13 - 4017/3.1=4, 4004/4.0=2...(4) HG LEU 122 - QD2 LEU 118 OK 13 100 - 13 - 4017/3.1=4, 4004/3.8=2...(4) HB2 LEU 65 - QD2 LEU 418 lone 8 99 - 8 - 2365/2.1=1, 2365=1 HB2 LEU 65 - QD2 LEU 118 lone 8 99 - 8 - 2365/2.1=1, 2365=1 HB3 ARG 103 - QD2 LEU 418 lone 8 78 - 10 - 3.0/887=2, 4.3/3917=1 HB3 ARG 103 - QD2 LEU 118 lone 7 78 - 10 - 3.0/887=2, 4.3/3917=1 HB2 LEU 93 - QD2 LEU 418 lone 7 99 - 7 - 3930/2.1=1 HB2 LEU 93 - QD2 LEU 118 lone 7 99 - 7 - 3930/2.1=1 HB VAL 104 - QD2 LEU 418 lone 6 65 - 9 - 3.0/3938=2, ~3593=2...(5) HB VAL 104 - QD2 LEU 118 lone 6 65 - 9 - 3.0/3938=2, ~3593=2...(5) HB3 GLU 113 - QD2 LEU 418 lone 4 83 - 5 - HB3 GLU 113 - QD2 LEU 118 lone 4 83 - 5 - 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 GLN 101 - QD2 LEU 118 lone 2 96 - 2 - HB3 GLU 125 - QD2 LEU 418 lone 2 100 - 2 - HB3 GLU 125 - QD2 LEU 118 lone 2 100 - 2 - QB ARG 46 - QD2 LEU 418 lone 1 93 - 1 - QB ARG 46 - QD2 LEU 118 lone 1 93 - 1 - HB2 ARG 74 - QD2 LEU 418 lone 1 89 - 1 - HB2 ARG 74 - QD2 LEU 118 lone 1 89 - 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 - 50 - 3925=8, 3.0/3928=6...(26) HG LEU 122 - QD1 LEU 418 OK 11 100 - 11 - 4017/3.1=3, 4004/4.0=2...(4) HG LEU 122 - QD1 LEU 118 OK 11 100 - 11 - 4017/3.1=3, 4004/3.8=2...(4) HB2 LEU 93 - QD1 LEU 418 lone 8 99 - 8 - 4.0/3923=2 HB2 LEU 93 - QD1 LEU 118 lone 8 99 - 8 - 4.0/3923=2 HB2 LEU 65 - QD1 LEU 418 lone 7 99 - 7 - 2365=1 HB2 LEU 65 - QD1 LEU 118 lone 7 99 - 7 - 2365=1 HB3 ARG 103 - QD1 LEU 418 lone 6 78 - 8 - 3.0/886=1, 4.3/3922=1 HB3 ARG 103 - QD1 LEU 118 lone 6 78 - 8 - 4.3/3922=1 HB VAL 104 - QD1 LEU 418 lone 5 65 - 8 - 3.0/3941=2, ~3593=1, 4.0/3922=1 HB VAL 104 - QD1 LEU 118 lone 5 65 - 8 - 3.0/3941=2, ~3593=1, 4.0/3922=1 HB3 GLU 113 - QD1 LEU 418 lone 4 83 - 5 - HB3 GLU 113 - QD1 LEU 118 lone 4 83 - 4 - HB3 GLU 81 - QD1 LEU 418 lone 2 100 - 2 - HB3 GLU 81 - QD1 LEU 118 lone 2 100 - 2 - HB3 GLN 101 - QD1 LEU 418 lone 2 96 - 2 - HB3 GLU 125 - QD1 LEU 418 lone 2 100 - 2 - HB3 GLU 125 - QD1 LEU 118 lone 2 100 - 2 - HB3 GLN 101 - QD1 LEU 118 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 418 lone 1 89 - 1 - HB2 ARG 74 - QD1 LEU 118 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 = 0.97: HB2 LEU 118 + QD1 LEU 118 OK 91 100 - 91 - 3.1=88, 3.0/886=7...(9) HB2 LEU 118 + QD1 LEU 418 OK 71 100 - 71 - 1.8/3928=11, 535=7...(37) HG2 PRO 109 - QD1 LEU 418 OK 31 92 - 34 - 2.3/3940=8, 3.8/3924=4...(14) HG2 PRO 109 - QD1 LEU 118 OK 31 92 - 34 - 2.3/3940=8, 3.8/3924=4...(14) QB GLU 114 - QD1 LEU 418 OK 15 99 - 16 - 3880/2.1=2, 3.9/3922=2...(4) QB GLU 114 - QD1 LEU 118 OK 15 99 - 15 - 3.9/3922=2, 3880/2.1=2 QB GLU 85 - QD1 LEU 418 OK 14 100 - 14 - 2.5/3030=2, 3033/2.1=2...(6) QB GLU 85 - QD1 LEU 118 OK 14 100 - 14 - 2.5/3030=2, 3033/2.1=1...(6) QB GLN 71 - QD1 LEU 418 OK 11 83 - 13 - 2.5/2617=3, 2.5/2618=2...(5) QB GLN 71 - QD1 LEU 118 poor 10 83 - 12 - 2.5/2617=3, 2.5/2618=2...(5) HB2 PRO 112 - QD1 LEU 418 poor 9 76 - 11 - 3.0/3941=1 HB2 PRO 112 - QD1 LEU 118 poor 8 76 - 11 - 3.0/3941=1 QB GLN 59 - QD1 LEU 418 lone 6 97 - 6 - QB GLN 59 - QD1 LEU 118 lone 5 97 - 5 - HG3 PRO 97 - QD1 LEU 418 lone 4 81 - 4 - HG3 PRO 97 - QD1 LEU 118 lone 4 81 - 4 - QB GLU 67 - QD1 LEU 418 lone 3 100 - 3 - QB GLN 105 - QD1 LEU 418 lone 3 68 - 4 - 4.5/3942=1 QB GLU 67 - QD1 LEU 118 lone 3 100 - 3 - QB GLN 105 - QD1 LEU 118 lone 3 68 - 4 - 4.5/3942=1 HB3 GLN 64 - QD1 LEU 418 lone 3 83 - 3 - HB3 GLN 64 - QD1 LEU 118 lone 3 83 - 3 - HB2 GLU 60 - QD1 LEU 418 lone 2 100 - 2 - QG GLU 90 - QD1 LEU 418 lone 2 85 - 2 - HB2 GLU 60 - QD1 LEU 118 lone 2 100 - 2 - QG GLU 90 - QD1 LEU 118 lone 1 85 - 2 - HG3 PRO 98 - QD1 LEU 418 lone 1 85 - 1 - HG3 PRO 98 - QD1 LEU 118 lone 1 85 - 1 - HG3 PRO 40 - QD1 LEU 418 lone 1 97 - 1 - HG3 PRO 40 - QD1 LEU 118 lone 1 97 - 1 - HG3 MET 83 - QD1 LEU 418 lone 1 60 - 1 - HG3 MET 83 - QD1 LEU 118 lone 1 60 - 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 80 99 - 80 - 1.8/890=14, 3.0/887=11...(37) HG2 PRO 109 - QD2 LEU 418 OK 32 81 - 39 - 2.3/3939=7, ~3940=6...(15) HG2 PRO 109 - QD2 LEU 118 OK 31 81 - 39 - 2.3/3939=7, ~3940=6...(15) QB GLU 114 - QD2 LEU 418 OK 20 95 - 21 - 3.9/3917=3, 3880=2...(7) QB GLU 114 - QD2 LEU 118 OK 19 95 - 20 - 3.9/3917=3, 3880=2...(7) QB GLU 85 - QD2 LEU 418 OK 19 100 - 19 - 2.5/3030=2, 3033=2...(7) QB GLU 85 - QD2 LEU 118 OK 18 100 - 18 - 2.5/3030=2, 3033=2...(7) QB GLN 71 - QD2 LEU 418 OK 15 93 - 16 - 2.5/2617=3, 2.5/2618=2...(7) QB GLN 71 - QD2 LEU 118 OK 14 93 - 15 - 2.5/2617=3, 2.5/2618=2...(6) HB2 PRO 112 - QD2 LEU 118 poor 9 60 - 15 - 3.0/3938=2, 1.8/3796=1...(4) HB2 PRO 112 - QD2 LEU 418 poor 9 60 - 15 - 3.0/3938=2, 1.8/3796=1...(4) QB GLN 59 - QD2 LEU 418 lone 7 89 - 8 - 2.5/3934=1 QB GLN 59 - QD2 LEU 118 lone 6 89 - 6 - QB GLU 67 - QD2 LEU 418 lone 4 100 - 4 - QB GLU 67 - QD2 LEU 118 lone 4 100 - 4 - HG3 PRO 97 - QD2 LEU 418 lone 4 65 - 5 - 1.8/3933=1 HG3 PRO 97 - QD2 LEU 118 lone 4 65 - 5 - 1.8/3933=1 HB3 GLN 64 - QD2 LEU 418 lone 3 93 - 3 - HB3 GLN 64 - QD2 LEU 118 lone 3 93 - 3 - HB2 GLU 60 - QD2 LEU 418 lone 2 100 - 2 - QG GLU 90 - QD2 LEU 418 lone 2 95 - 2 - HB2 GLU 60 - QD2 LEU 118 lone 2 100 - 2 - QG GLU 90 - QD2 LEU 118 lone 2 95 - 2 - HG3 PRO 98 - QD2 LEU 418 lone 1 71 - 2 - HG3 PRO 98 - QD2 LEU 118 lone 1 71 - 2 - QG GLU 53 - QD2 LEU 418 lone 1 68 - 2 - QG GLU 53 - QD2 LEU 118 lone 1 68 - 2 - HG3 MET 83 - QD2 LEU 418 lone 1 76 - 1 - HG3 MET 83 - QD2 LEU 118 lone 1 76 - 1 - HG3 PRO 40 - QD2 LEU 418 lone 1 90 - 1 - HG3 PRO 40 - QD2 LEU 118 lone 1 90 - 1 - Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.53 A): 2 out of 18 assignments used, quality = 0.70: QB GLN 107 + QD2 LEU 418 OK 46 100 - 46 - 3935/2.1=12, 3615=9...(12) QB GLN 107 + QD2 LEU 118 OK 45 100 - 45 - 3935/2.1=11, 3615=8...(12) HG2 PRO 97 - QD2 LEU 418 lone 5 87 - 6 - 3935/2.1=1, 2.3/3938=1 HB2 PRO 126 - QD2 LEU 418 lone 5 97 - 5 - 3935/2.1=1 HG2 PRO 97 - QD2 LEU 118 lone 5 87 - 6 - 3935/2.1=1, 2.3/3938=1 HB2 PRO 126 - QD2 LEU 118 lone 5 97 - 5 - 3935/2.1=1 HB VAL 88 - QD2 LEU 418 lone 5 81 - 6 - HB VAL 88 - QD2 LEU 118 lone 5 81 - 6 - QG GLU 125 - QD2 LEU 418 lone 4 100 - 4 - QG GLU 125 - QD2 LEU 118 lone 4 100 - 4 - HB2 GLN 64 - QD2 LEU 418 lone 3 85 - 3 - HB2 GLN 64 - QD2 LEU 118 lone 3 85 - 3 - HG3 GLU 76 - QD2 LEU 418 lone 2 87 - 2 - HG3 GLU 76 - QD2 LEU 118 lone 2 87 - 2 - HG2 GLU 41 - QD2 LEU 418 lone 2 93 - 2 - HG2 GLU 41 - QD2 LEU 118 lone 2 93 - 2 - HB2 LEU 87 - QD2 LEU 418 lone 1 71 - 2 - HB2 LEU 87 - QD2 LEU 118 lone 1 71 - 2 - Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 5 out of 12 assignments used, quality = 0.90: QG GLN 107 + QD2 LEU 418 OK 56 100 - 56 - 2.1/3933=12, 3936/2.1=10...(14) QG GLN 107 + QD2 LEU 118 OK 55 100 - 55 - 2.1/3933=11, 3936/2.1=9...(13) HG3 GLN 71 + QD2 LEU 418 OK 26 97 - 27 - 2617=6, 2617/2.1=5...(8) HG3 GLN 71 + QD2 LEU 118 OK 24 97 - 25 - 2617=6, 2617/2.1=4...(7) QG GLN 82 + QD2 LEU 418 OK 11 99 - 11 - 2617=2, 2617/2.1=2...(4) HG3 GLN 59 - QD2 LEU 418 poor 10 97 - 10 - 1308/4.9=2, 3936/2.1=1...(4) QG GLN 82 - QD2 LEU 118 lone 9 99 - 9 - 2617=2, 2617/2.1=2...(4) HG3 GLN 59 - QD2 LEU 118 lone 7 97 - 7 - HG2 GLU 113 - QD2 LEU 418 lone 5 65 - 8 - 1308/4.9=1, 3.9/3938=1 HG2 GLU 113 - QD2 LEU 118 lone 4 65 - 6 - 3.9/3938=1 HG2 GLU 81 - QD2 LEU 418 lone 3 81 - 3 - HG2 GLU 81 - QD2 LEU 118 lone 3 81 - 3 - Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 2 out of 18 assignments used, quality = 0.66: QB GLN 107 + QD1 LEU 418 OK 42 100 - 42 - 3933/2.1=10, 2.1/3936=8...(12) QB GLN 107 + QD1 LEU 118 OK 41 100 - 41 - 3933/2.1=10, 2.1/3936=8...(12) HG2 PRO 97 - QD1 LEU 418 lone 4 87 - 5 - 3933/2.1=1 HG2 PRO 97 - QD1 LEU 118 lone 4 87 - 5 - 3933/2.1=1 HB2 PRO 126 - QD1 LEU 418 lone 4 97 - 4 - 3933/2.1=1 HB2 PRO 126 - QD1 LEU 118 lone 4 97 - 4 - 3933/2.1=1 HB VAL 88 - QD1 LEU 418 lone 3 81 - 4 - 3933/2.1=1 HB VAL 88 - QD1 LEU 118 lone 3 81 - 4 - 3933/2.1=1 HB2 GLN 64 - QD1 LEU 418 lone 3 85 - 4 - 3.6/3923=1 HB2 GLN 64 - QD1 LEU 118 lone 3 85 - 4 - 3.6/3923=1 QG GLU 125 - QD1 LEU 418 lone 3 100 - 3 - QG GLU 125 - QD1 LEU 118 lone 3 100 - 3 - HG2 GLU 41 - QD1 LEU 418 lone 2 93 - 2 - 4.0/3924=1 HG2 GLU 41 - QD1 LEU 118 lone 2 93 - 2 - 4.0/3924=1 HG3 GLU 76 - QD1 LEU 418 lone 1 87 - 2 - HG3 GLU 76 - QD1 LEU 118 lone 1 87 - 2 - HB2 LEU 87 - QD1 LEU 418 lone 1 71 - 1 - HB2 LEU 87 - QD1 LEU 118 lone 1 71 - 1 - Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 5 out of 12 assignments used, quality = 0.90: QG GLN 107 + QD1 LEU 418 OK 57 100 - 58 - 2.1/3935=12, 3618=10...(14) QG GLN 107 + QD1 LEU 118 OK 56 100 - 56 - 2.1/3935=12, 3618=10...(13) HG3 GLN 71 + QD1 LEU 418 OK 25 97 - 26 - 2617=6, 2617/2.1=5...(8) HG3 GLN 71 + QD1 LEU 118 OK 23 97 - 24 - 2617=6, 2617/2.1=4...(7) QG GLN 82 + QD1 LEU 418 OK 10 99 - 10 - 2617=3, 2617/2.1=2...(4) QG GLN 82 - QD1 LEU 118 lone 9 99 - 9 - 2617=2, 2617/2.1=2...(4) HG3 GLN 59 - QD1 LEU 418 lone 8 97 - 9 - 3934/2.1=2, 1308/4.9=2 HG3 GLN 59 - QD1 LEU 118 lone 5 97 - 6 - 3934/2.1=1 HG2 GLU 113 - QD1 LEU 418 lone 5 65 - 7 - 3.9/3941=1, 1308/4.9=1 HG2 GLU 113 - QD1 LEU 118 lone 4 65 - 6 - 3.9/3941=1 HG2 GLU 81 - QD1 LEU 418 lone 2 81 - 3 - HG2 GLU 81 - QD1 LEU 118 lone 2 81 - 3 - Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 10 out of 28 assignments used, quality = 0.87: HA ALA 115 + QD2 LEU 418 OK 33 93 - 35 - 3942/2.1=6, 3.0/3917=5...(15) HA ALA 115 + QD2 LEU 118 OK 31 93 - 33 - 3942/2.1=6, 3.0/3917=5...(14) QA GLY 106 + QD2 LEU 418 OK 22 100 - 22 - 4.4/3933=7, 2.6/3915=4...(5) QA GLY 106 + QD2 LEU 118 OK 21 100 - 21 - 4.4/3933=7, 2.6/3915=4...(5) HA GLN 82 + QD2 LEU 418 OK 14 100 - 14 - 3942/2.1=2, 2.9/3916=2...(4) HA GLN 82 + QD2 LEU 118 OK 13 100 - 13 - 3942/2.1=2, 2.9/3916=2...(4) QA GLY 121 + QD2 LEU 418 OK 12 68 - 18 - ~3911=6, ~1318=2...(7) QA GLY 121 + QD2 LEU 118 OK 12 68 - 17 - ~3911=6, ~1318=2...(7) HA ALA 116 + QD2 LEU 418 OK 11 68 - 16 - 584/4.9=3, 3.6/1297=2...(6) HA GLN 59 + QD2 LEU 418 OK 10 100 - 10 - 3942/2.1=2, 3.8/3934=1 HA PRO 112 - QD2 LEU 118 poor 10 60 - 16 - 3.6/3938=2, 2.3/3796=2...(5) HA PRO 112 - QD2 LEU 418 poor 9 60 - 16 - 3.6/3938=2, 2.3/3796=2...(5) HA ALA 116 - QD2 LEU 118 poor 9 68 - 14 - 3.6/1297=3, 586/4.8=2...(5) HA GLN 59 - QD2 LEU 118 lone 8 100 - 8 - 3942/2.1=1 HA GLN 71 - QD2 LEU 418 poor 7 63 - 11 - 3.9/2617=3, 3.9/2618=3 HA GLN 71 - QD2 LEU 118 poor 6 63 - 10 - 3.9/2617=3, 3.9/2618=2 QD PRO 38 - QD2 LEU 418 lone 5 76 - 7 - 584/4.9=1, ~1517=1, 3942/2.1=1 HA GLN 91 - QD2 LEU 418 lone 5 85 - 6 - 3.0/1159=1 HA GLN 91 - QD2 LEU 118 lone 4 85 - 5 - 3.0/1159=1 HA GLN 105 - QD2 LEU 418 lone 4 76 - 5 - 2.5/3600=1 HA GLN 105 - QD2 LEU 118 lone 4 76 - 5 - 2.5/3600=1 HA LEU 89 - QD2 LEU 418 lone 4 92 - 4 - QA GLY 127 - QD2 LEU 418 lone 4 89 - 4 - QA GLY 127 - QD2 LEU 118 lone 4 89 - 4 - QD PRO 38 - QD2 LEU 118 lone 4 76 - 5 - ~1517=1 HA LEU 89 - QD2 LEU 118 lone 3 92 - 3 - HA ARG 46 - QD2 LEU 418 lone 1 57 - 2 - HA ARG 46 - QD2 LEU 118 lone 1 57 - 2 - Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 3.96 A): 8 out of 30 assignments used, quality = 0.79: HA VAL 104 + QD2 LEU 418 OK 28 89 - 31 - 3586/3.1=5, 3941/2.1=4...(11) HA VAL 104 + QD2 LEU 118 OK 27 89 - 31 - 3586/3.1=5, 3941/2.1=4...(11) HD3 PRO 112 + QD2 LEU 118 OK 18 99 - 18 - 4.8/1265=2, 2.3/3777=2...(7) HD3 PRO 112 + QD2 LEU 418 OK 18 99 - 18 - 4.8/1265=2, 3941/2.1=2...(7) HA2 GLY 110 + QD2 LEU 418 OK 12 100 - 13 - 3.6/1265=3, 3.0/1257=2...(4) HA2 GLY 110 + QD2 LEU 118 OK 12 100 - 12 - 3.6/1265=3, 3.0/1257=2...(4) HA GLU 113 + QD2 LEU 418 OK 11 90 - 12 - 3.6/3916=2, 3845=1, 3941/2.1=1 HA GLU 113 + QD2 LEU 118 OK 11 90 - 12 - 3.6/3916=2, 3845=2, 3941/2.1=1 HD2 PRO 97 - QD2 LEU 418 lone 9 100 - 9 - 2.3/3933=1 HD2 PRO 97 - QD2 LEU 118 lone 9 100 - 9 - 2.3/3933=1 HA ARG 66 - QD2 LEU 418 lone 6 93 - 7 - HA ARG 66 - QD2 LEU 118 lone 6 93 - 6 - HD3 PRO 58 - QD2 LEU 418 lone 5 100 - 5 - 8242=1 HD3 PRO 58 - QD2 LEU 118 lone 5 100 - 5 - 8242=1 HD2 PRO 126 - QD2 LEU 418 lone 5 99 - 5 - 3.0/3933=1 HD2 PRO 126 - QD2 LEU 118 lone 5 99 - 5 - 3.0/3933=1 HA GLU 81 - QD2 LEU 418 lone 4 85 - 4 - 3.6/3916=1 HA GLU 81 - QD2 LEU 118 lone 4 85 - 4 - 3.6/3916=1 HA3 GLY 94 - QD2 LEU 118 lone 3 68 - 4 - HA3 GLY 94 - QD2 LEU 418 lone 3 68 - 4 - HD3 PRO 98 - QD2 LEU 418 lone 2 81 - 2 - 3.6/3449=1 HD3 PRO 98 - QD2 LEU 118 lone 2 81 - 2 - 3.6/3449=1 QA GLY 128 - QD2 LEU 418 lone 2 73 - 3 - QA GLY 128 - QD2 LEU 118 lone 2 73 - 2 - HA LYS 80 - QD2 LEU 418 lone 1 73 - 2 - HA LYS 80 - QD2 LEU 118 lone 1 73 - 2 - HA GLU 54 - QD2 LEU 418 lone 1 89 - 1 - HA GLU 54 - QD2 LEU 118 lone 1 89 - 1 - HA ARG 48 - QD2 LEU 418 lone 1 83 - 1 - HA ARG 48 - QD2 LEU 118 lone 1 83 - 1 - Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.35 A): 4 out of 6 assignments used, quality = 0.73: HD2 PRO 109 + QD2 LEU 418 OK 41 76 - 54 - 3940/2.1=16, 2.3/3681=6...(18) HD2 PRO 109 + QD2 LEU 118 OK 40 76 - 53 - 3940/2.1=16, 2.3/3681=6...(18) HA ARG 70 + QD2 LEU 418 OK 13 78 - 17 - 3940/2.1=5, 3.0/3917=3...(6) HA ARG 70 + QD2 LEU 118 OK 13 78 - 17 - 3940/2.1=5, 3.0/3917=3...(6) HA MET 83 - QD2 LEU 418 lone 3 73 - 4 - HA MET 83 - QD2 LEU 118 lone 3 73 - 4 - Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 2 out of 6 assignments used, quality = 0.53: HD2 PRO 109 + QD1 LEU 418 OK 32 76 - 42 - 3939/2.1=9, 3.6/3924=7...(17) HD2 PRO 109 + QD1 LEU 118 OK 31 76 - 42 - 3939/2.1=9, 3.6/3924=7...(17) HA ARG 70 - QD1 LEU 418 poor 9 78 - 11 - 3939/2.1=3, 3.0/3922=3, ~3917=1 HA ARG 70 - QD1 LEU 118 poor 9 78 - 11 - 3939/2.1=3, 3.0/3922=3, ~3917=1 HA MET 83 - QD1 LEU 418 lone 1 73 - 2 - HA MET 83 - QD1 LEU 118 lone 1 73 - 2 - Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 4 out of 24 assignments used, quality = 0.57: HA VAL 104 + QD1 LEU 418 OK 27 99 - 27 - 3586/3.1=5, 3.0/3922=3...(11) HA VAL 104 + QD1 LEU 118 OK 26 99 - 27 - 3586/3.1=5, 3.0/3922=3...(11) HD3 PRO 112 + QD1 LEU 118 OK 11 92 - 12 - 3938/2.1=1, 4.8/1265=1 HD3 PRO 112 + QD1 LEU 418 OK 11 92 - 12 - 3938/2.1=1, 4.8/1265=1 HA GLU 113 - QD1 LEU 418 lone 9 99 - 9 - 3.6/3921=2, 3845/2.1=1 HA GLU 113 - QD1 LEU 118 lone 9 99 - 9 - 3.6/3921=2, 3845/2.1=1 HA LEU 62 - QD1 LEU 418 lone 7 97 - 7 - 2.9/3923=3 HA LEU 62 - QD1 LEU 118 lone 7 97 - 7 - 2.9/3923=3 HA2 GLY 110 - QD1 LEU 418 lone 6 63 - 10 - 3.6/1265=2, ~3910=1...(5) HA2 GLY 110 - QD1 LEU 118 lone 6 63 - 9 - 3.6/1265=2, ~3910=1...(4) HA ARG 66 - QD1 LEU 418 lone 5 98 - 5 - HA ARG 66 - QD1 LEU 118 lone 5 98 - 5 - HD2 PRO 97 - QD1 LEU 418 lone 4 65 - 7 - 2.3/3935=1 HD2 PRO 97 - QD1 LEU 118 lone 4 65 - 7 - 2.3/3935=1 HA3 GLY 94 - QD1 LEU 118 lone 4 100 - 4 - HA3 GLY 94 - QD1 LEU 418 lone 4 100 - 4 - HD3 PRO 58 - QD1 LEU 418 lone 2 73 - 3 - HD3 PRO 58 - QD1 LEU 118 lone 2 73 - 3 - HA LYS 80 - QD1 LEU 418 lone 1 100 - 1 - HA LEU 45 - QD1 LEU 418 lone 1 63 - 2 - HA LYS 80 - QD1 LEU 118 lone 1 100 - 1 - HA LEU 45 - QD1 LEU 118 lone 1 63 - 2 - HA LEU 84 - QD1 LEU 418 lone 0 63 - 1 - HA LEU 84 - QD1 LEU 118 lone 0 63 - 1 - Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 4 out of 22 assignments used, quality = 0.59: HA ALA 115 + QD1 LEU 418 OK 25 99 - 25 - 3937/2.1=3, 3.0/3922=3...(14) HA ALA 115 + QD1 LEU 118 OK 23 99 - 23 - 3937/2.1=3, 3.0/3922=3...(13) QA GLY 106 + QD1 LEU 418 OK 16 99 - 17 - 4.4/3935=5, 2.6/3920=3...(5) QA GLY 106 + QD1 LEU 118 OK 16 99 - 16 - 4.4/3935=5, 2.6/3920=3...(5) HA GLN 82 - QD1 LEU 418 lone 10 99 - 10 - 3937/2.1=1, 2.9/3921=1 HA GLN 82 - QD1 LEU 118 lone 9 99 - 9 - 3937/2.1=1, 2.9/3921=1 HA ALA 116 - QD1 LEU 418 lone 8 83 - 10 - 584/4.9=2, 586/4.8=1, 3884/2.1=1 HA ALA 116 - QD1 LEU 118 lone 7 83 - 8 - 586/4.8=2 HA GLN 59 - QD1 LEU 418 lone 6 97 - 6 - 3937/2.1=1 HA LEU 65 - QD1 LEU 418 lone 6 65 - 8 - 3.0/2365=2, 3.0/2364=1 HA LEU 65 - QD1 LEU 118 lone 5 65 - 8 - 3.0/2365=2, 3.0/2364=1 HA GLN 59 - QD1 LEU 118 lone 5 97 - 5 - QD PRO 38 - QD1 LEU 418 lone 4 89 - 5 - 584/4.9=1 HA LEU 89 - QD1 LEU 418 lone 3 98 - 3 - QD PRO 38 - QD1 LEU 118 lone 3 89 - 3 - HA GLN 91 - QD1 LEU 418 lone 3 71 - 4 - HA LEU 89 - QD1 LEU 118 lone 3 98 - 3 - HA GLN 91 - QD1 LEU 118 lone 2 71 - 3 - QA GLY 127 - QD1 LEU 418 lone 2 76 - 3 - QA GLY 127 - QD1 LEU 118 lone 2 76 - 3 - HA GLN 105 - QD1 LEU 418 lone 2 60 - 3 - HA GLN 105 - QD1 LEU 118 lone 2 60 - 3 - Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 2 out of 2 assignments used, quality = 0.49: HA VAL 119 + HG LEU 118 OK 31 100 - 31 - ~1311=9, ~1310=7...(6) HA VAL 119 + HG LEU 418 OK 26 100 - 26 - ~1311=6, ~1310=5...(6) Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 2 out of 20 assignments used, quality = 0.73: HG LEU 96 + HA VAL 419 OK 48 76 - 64 - 2.1/3947=11, 2.1/3948=10...(14) HG LEU 96 + HA VAL 119 OK 48 76 - 63 - 2.1/3947=11, 2.1/3948=10...(14) QB ALA 61 - HA VAL 119 lone 6 100 - 6 - 1599/3.2=4 QB ALA 61 - HA VAL 419 lone 5 100 - 5 - 1599/3.2=3 HB3 ARG 103 - HA VAL 419 lone 2 85 - 3 - HB3 ARG 103 - HA VAL 119 lone 2 85 - 3 - HB3 PRO 112 - HA VAL 119 lone 2 97 - 2 - HB3 PRO 112 - HA VAL 419 lone 2 97 - 2 - HB3 GLU 113 - HA VAL 119 lone 2 81 - 2 - ~1308=1 HB3 GLU 113 - HA VAL 419 lone 2 81 - 2 - ~1308=1 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=2 HB2 ARG 74 - HA VAL 119 lone 1 73 - 1 - HB2 ARG 74 - HA VAL 419 lone 1 73 - 1 - HB3 PRO 109 - HA VAL 119 lone 1 97 - 1 - HB3 PRO 109 - HA VAL 419 lone 1 97 - 1 - 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 = 0.95: HB3 LEU 122 + HA VAL 419 OK 79 99 - 80 - 1879=24, 3.1/4006=21...(15) HB3 LEU 122 + HA VAL 119 OK 78 99 - 79 - 1879=24, 1.8/1882=20...(15) HG12 ILE 100 - HA VAL 119 OK 38 100 - 38 - 2.1/2730=18, 3953/3.2=5...(10) HG12 ILE 100 - HA VAL 419 OK 37 100 - 37 - 2.1/2730=18, 3953/3.2=5...(10) QG ARG 66 - HA VAL 419 OK 12 93 - 13 - 3953/3.2=3, ~3952=2...(4) QG ARG 66 - HA VAL 119 OK 12 93 - 13 - 3953/3.2=3, ~3952=2...(4) QG ARG 74 - HA VAL 119 lone 4 98 - 4 - QG ARG 74 - HA VAL 419 lone 4 98 - 4 - QB ALA 63 - HA VAL 419 lone 1 63 - 1 - QB ALA 63 - HA VAL 119 lone 1 63 - 1 - ?HB3 LEU 73 - HA VAL 419 lone 0 52 - 1 - ?HB3 LEU 73 - HA VAL 119 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 = 0.91: HB3 LEU 96 + HA VAL 419 OK 31 76 - 41 - 3.0/3944=7, 3.1/3947=5...(16) HB3 LEU 96 + HA VAL 119 OK 31 76 - 41 - 3.0/3944=7, 3.1/3947=5...(16) QD1 LEU 122 + HA VAL 419 OK 27 63 - 44 - 4006=13, 2.1/4002=10...(10) QD1 LEU 122 + HA VAL 119 OK 27 63 - 42 - 4006=12, 2.1/4002=10...(10) QD2 LEU 122 + HA VAL 419 OK 27 60 - 44 - 2.1/4006=15, 2.1/4002=10...(9) QD2 LEU 122 + HA VAL 119 OK 26 60 - 43 - 2.1/4006=14, 2.1/4002=10...(9) QD2 LEU 118 + HA VAL 119 OK 18 87 - 21 - 2.1/3943=10, ~1311=3...(5) QG2 ILE 100 + HA VAL 119 OK 17 100 - 17 - 3.0/2730=7, 1610/3.2=3...(5) QG2 ILE 100 - HA VAL 419 OK 17 100 - 17 - 3.0/2730=7, 1610/3.2=3...(5) QD2 LEU 118 - HA VAL 419 OK 16 87 - 18 - 2.1/3943=8, 1313/3.0=2...(5) QD1 ILE 100 - HA VAL 119 OK 14 89 - 15 - 2730=8, 2.1/3945=2...(5) QD1 ILE 100 - HA VAL 419 OK 13 89 - 15 - 2730=7, 2.1/3945=2...(5) QG1 VAL 88 - HA VAL 419 lone 5 97 - 6 - QG1 VAL 88 - HA VAL 119 lone 5 97 - 5 - QQG VAL 104 - HA VAL 419 lone 2 71 - 3 - QQG VAL 104 - HA VAL 119 lone 2 71 - 3 - 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 - ?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 - 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 84 99 - 85 - 1754/3.2=19, 3951/3.2=17...(17) QD1 LEU 96 + HA VAL 119 OK 84 99 - 85 - 1754/3.2=19, 3951/3.2=17...(17) ?HB3 LEU 73 - HA VAL 419 OK 11 77 - 14 - 1314/3.0=4, 8238/3.2=3...(4) ?HB3 LEU 73 - HA VAL 119 OK 10 77 - 13 - 1314/3.0=4, 8238/3.2=3...(4) 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 90 99 - 91 - 3949/3.2=23, 1753/3.2=23...(20) QD2 LEU 96 + HA VAL 119 OK 90 99 - 91 - 3949/3.2=23, 1753/3.2=23...(20) Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 2 out of 2 assignments used, quality = 0.88: QD2 LEU 96 + QG1 VAL 419 OK 65 100 - 65 - 1744=16, 1753/2.1=15...(18) QD2 LEU 96 + QG1 VAL 119 OK 65 100 - 65 - 1744=16, 1753/2.1=15...(18) Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 4 out of 8 assignments used, quality = 0.49: QD2 LEU 62 + QG1 VAL 119 OK 16 100 - 17 - 8216/163=5, 8215/151=3...(4) QD2 LEU 62 + QG1 VAL 419 OK 16 100 - 16 - 8216/163=5, 8215/151=3...(4) QD1 LEU 73 + QG1 VAL 419 OK 14 100 - 14 - 3.1/3951=2, 1919/2.1=2...(5) QD1 LEU 73 + QG1 VAL 119 OK 14 100 - 14 - 3.1/3951=2, 1919/2.1=2...(5) HB3 ARG 44 - QG1 VAL 119 lone 2 95 - 2 - HB3 ARG 44 - QG1 VAL 419 lone 2 95 - 2 - ?HB3 LEU 73 - QG1 VAL 119 lone 0 40 - 1 - ?HB3 LEU 73 - QG1 VAL 419 lone 0 40 - 1 - Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 2 out of 4 assignments used, quality = 0.84: QD1 LEU 96 + QG1 VAL 419 OK 60 99 - 60 - 3319=16, 2.1/3949=15...(16) QD1 LEU 96 + QG1 VAL 119 OK 59 99 - 60 - 3319=15, 2.1/3949=15...(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 = 0.92: HG LEU 96 + QG1 VAL 419 OK 45 85 - 53 - 2.1/3949=17, 2.1/3951=16...(9) HG LEU 96 + QG1 VAL 119 OK 45 85 - 53 - 2.1/3949=17, 2.1/3951=16...(9) HB2 LEU 122 + QG1 VAL 419 OK 42 99 - 43 - 1882/3.2=9, 1.8/3953=8...(11) HB2 LEU 122 + QG1 VAL 119 OK 41 99 - 42 - 1882/3.2=9, 1.8/3953=8...(11) QB ARG 66 + QG1 VAL 419 OK 13 99 - 13 - 3.9/955=3, 2.1/3953=2...(5) QB ARG 66 + QG1 VAL 119 OK 12 99 - 12 - 3.9/955=3, 2.1/3953=2...(4) HG2 GLN 91 - QG1 VAL 419 lone 3 89 - 3 - 5.1/1160=2 HG2 GLN 91 - QG1 VAL 119 lone 2 89 - 3 - 5.1/1160=2 HB2 LYS 80 - QG1 VAL 119 lone 1 87 - 1 - HB2 LYS 80 - QG1 VAL 419 lone 1 87 - 1 - HG2 ARG 103 - QG1 VAL 419 lone 1 78 - 1 - HG2 ARG 103 - QG1 VAL 119 lone 1 78 - 1 - Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 6 out of 12 assignments used, quality = 0.88: HB3 LEU 122 + QG1 VAL 419 OK 47 99 - 47 - 1879/3.2=11, 1.8/3952=9...(11) HB3 LEU 122 + QG1 VAL 119 OK 46 99 - 46 - 1879/3.2=11, 1.8/3952=9...(11) HG12 ILE 100 + QG1 VAL 119 OK 25 100 - 25 - ~2730=7, 3945/3.2=3...(9) HG12 ILE 100 + QG1 VAL 419 OK 24 100 - 24 - ~2730=7, 3945/3.2=3...(9) QG ARG 66 + QG1 VAL 419 OK 13 93 - 14 - 4.0/955=3, 2.1/3952=2...(6) QG ARG 66 + QG1 VAL 119 OK 13 93 - 14 - 4.0/955=3, 2.1/3952=2...(5) QG ARG 74 - QG1 VAL 419 lone 2 98 - 2 - QG ARG 74 - QG1 VAL 119 lone 2 98 - 2 - QB ALA 63 - QG1 VAL 419 lone 1 63 - 1 - QB ALA 63 - QG1 VAL 119 lone 1 63 - 1 - ?HB3 LEU 73 - QG1 VAL 419 lone 0 52 - 1 - ?HB3 LEU 73 - QG1 VAL 119 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 = 0.88: HG LEU 122 + QG2 VAL 419 OK 38 87 - 44 - 4002/3.2=11, ~4006=8...(11) HG LEU 122 + QG2 VAL 119 OK 37 87 - 43 - 4002/3.2=11, ~4006=8...(11) HG LEU 118 + QG2 VAL 119 OK 21 87 - 24 - 3943/3.2=11, 4.9/3979=8...(5) HG LEU 118 + QG2 VAL 419 OK 19 87 - 22 - 3943/3.2=9, 4.9/3979=7...(4) QB ARG 123 + QG2 VAL 419 OK 18 81 - 23 - 2.2/4025=15, ~4028=5...(4) QB ARG 123 + QG2 VAL 119 OK 18 81 - 23 - 2.2/4025=15, ~4028=5...(4) HB2 LEU 65 + QG2 VAL 419 OK 14 99 - 14 - 3.0/1759=3, 172=2...(7) HB2 LEU 65 + QG2 VAL 119 OK 14 99 - 14 - 3.0/1759=3, 172=2...(7) HB3 GLN 101 - QG2 VAL 419 lone 4 100 - 4 - 3513/1754=1, 3515/1753=1 HB3 GLN 101 - QG2 VAL 119 lone 4 100 - 4 - 3513/1754=1, 3515/1753=1 QB ARG 46 - QG2 VAL 419 lone 3 63 - 5 - 4.0/679=3 QB ARG 46 - QG2 VAL 119 lone 3 63 - 5 - 4.0/679=3 HB3 GLU 125 - QG2 VAL 419 lone 2 89 - 3 - HB VAL 104 - QG2 VAL 419 lone 2 95 - 3 - 3589/1754=2 HB3 GLU 125 - QG2 VAL 119 lone 2 89 - 3 - HB VAL 104 - QG2 VAL 119 lone 2 95 - 3 - 3589/1754=2 HB2 LEU 93 - QG2 VAL 419 lone 2 78 - 2 - 3258/1754=1 HB2 LEU 93 - QG2 VAL 119 lone 2 78 - 2 - 3258/1754=1 HB3 GLU 81 - QG2 VAL 119 lone 1 95 - 1 - HB3 GLU 81 - QG2 VAL 419 lone 1 95 - 1 - QB ARG 70 - QG2 VAL 419 lone 1 68 - 1 - QB ARG 70 - QG2 VAL 119 lone 1 68 - 1 - HB3 PRO 126 - QG2 VAL 419 lone 1 60 - 1 - HB3 PRO 126 - QG2 VAL 119 lone 1 60 - 1 - HB2 GLU 53 - QG2 VAL 119 lone 1 81 - 1 - HB2 GLU 53 - QG2 VAL 419 lone 1 81 - 1 - Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 4 out of 12 assignments used, quality = 0.95: HG LEU 96 + QG2 VAL 419 OK 58 85 - 69 - 2.1/1753=19, 2.1/1754=17...(13) HG LEU 96 + QG2 VAL 119 OK 58 85 - 69 - 2.1/1753=19, 2.1/1754=17...(13) HB2 LEU 122 + QG2 VAL 419 OK 47 99 - 48 - 1882/3.2=11, 3952/2.1=8...(11) HB2 LEU 122 + QG2 VAL 119 OK 47 99 - 47 - 1882/3.2=11, 3952/2.1=8...(11) QB ARG 66 - QG2 VAL 419 OK 11 99 - 11 - 3952/2.1=2, ~3953=2...(5) QB ARG 66 - QG2 VAL 119 OK 11 99 - 11 - 3952/2.1=2, ~3953=2...(5) HG2 GLN 91 - QG2 VAL 419 lone 2 89 - 2 - HG2 GLN 91 - QG2 VAL 119 lone 2 89 - 2 - HB2 LYS 80 - QG2 VAL 419 lone 1 87 - 1 - HB2 LYS 80 - QG2 VAL 119 lone 1 87 - 1 - HG2 ARG 103 - QG2 VAL 419 lone 1 78 - 1 - HG2 ARG 103 - QG2 VAL 119 lone 1 78 - 1 - Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 4 out of 10 assignments used, quality = 0.95: HB2 ASP 120 + QG2 VAL 419 OK 55 89 - 63 - 3.0/1761=19, 1496/4.2=13...(9) HB2 ASP 120 + QG2 VAL 119 OK 51 89 - 58 - 3.0/1761=18, 1496/4.1=17...(9) QB TYR 52 + QG2 VAL 419 OK 50 100 - 50 - 3.9/8189=18, 2.1/250=16...(10) QB TYR 52 + QG2 VAL 119 OK 50 100 - 50 - 3.9/8189=18, 2.1/250=16...(10) HB3 TRP 72 - QG2 VAL 419 OK 11 73 - 15 - 1307/4.0=4, 2643/4.2=3...(4) HB3 TRP 72 - QG2 VAL 119 OK 11 73 - 14 - 1307/4.0=4, 2643/4.1=3...(4) HB2 ASP 37 - QG2 VAL 419 lone 9 100 - 9 - 4.3/1759=5, 1307/4.0=2 HB2 ASP 37 - QG2 VAL 119 lone 9 100 - 9 - 4.3/1759=5, 1307/4.0=2 HD3 ARG 78 - QG2 VAL 419 lone 9 92 - 9 - 1307/4.0=4, 804/4.2=1 HD3 ARG 78 - QG2 VAL 119 lone 7 92 - 8 - 1307/4.0=4, 804/4.1=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 95 100 - 95 - 3.2=93, 3.0/1312=12...(12) HA VAL 119 + QG1 VAL 419 OK 72 100 - 73 - 545=16, 546/2.1=12...(26) Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 8 out of 12 assignments used, quality = 0.85: QD PRO 38 + QG1 VAL 419 OK 30 96 - 31 - 3960/2.1=7, ~3962=6...(12) HA ALA 116 + QG1 VAL 419 OK 29 98 - 30 - 3883=9, 3960/2.1=4...(8) QD PRO 38 + QG1 VAL 119 OK 29 96 - 31 - 3960/2.1=7, ~3962=6...(12) HA ALA 116 + QG1 VAL 119 OK 29 98 - 29 - 3883=9, 3960/2.1=4...(8) HA LEU 65 + QG1 VAL 419 OK 14 100 - 14 - 1759/2.1=3, 3960/2.1=3...(4) HA LEU 65 + QG1 VAL 119 OK 14 100 - 14 - 1759/2.1=3, 3960/2.1=2...(4) HA ALA 115 + QG1 VAL 419 OK 11 81 - 14 - 3883=4, 3960/2.1=2...(5) HA ALA 115 + QG1 VAL 119 OK 10 81 - 13 - 3883=3, 3960/2.1=1...(5) HA LEU 89 - QG1 VAL 419 lone 7 83 - 9 - 3960/2.1=2, 1759/2.1=1 HA LEU 89 - QG1 VAL 119 lone 7 83 - 9 - 3960/2.1=2, 1759/2.1=1 HD2 PRO 98 - QG1 VAL 419 lone 4 87 - 4 - HD2 PRO 98 - QG1 VAL 119 lone 4 87 - 4 - Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 6 out of 12 assignments used, quality = 0.80: QD PRO 38 + HB VAL 419 OK 36 96 - 38 - 3.4/3962=11, 1531=6...(10) QD PRO 38 + HB VAL 119 OK 35 96 - 37 - 3.4/3962=11, 1531=6...(9) HA ALA 116 + HB VAL 419 OK 22 98 - 22 - 3883/2.1=6, 1759/2.1=4...(7) HA ALA 116 + HB VAL 119 OK 21 98 - 21 - 3883/2.1=6, 1759/2.1=3...(7) HA LEU 65 + HB VAL 419 OK 13 100 - 13 - 1759/2.1=3, 3959/2.1=2 HA LEU 65 + HB VAL 119 OK 12 100 - 12 - 1759/2.1=3, 3959/2.1=2 HA LEU 89 - HB VAL 419 poor 9 83 - 10 - 362=1, 3959/2.1=1, 1759/2.1=1 HA ALA 115 - HB VAL 419 poor 8 81 - 10 - 3883/2.1=3, 1759/2.1=1...(5) HA LEU 89 - HB VAL 119 lone 8 83 - 10 - 362=1, 3959/2.1=1, 1759/2.1=1 HA ALA 115 - HB VAL 119 lone 7 81 - 9 - 3883/2.1=2, 1759/2.1=1 HD2 PRO 98 - HB VAL 419 lone 3 87 - 4 - HD2 PRO 98 - HB VAL 119 lone 3 87 - 4 - Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.68 A): 2 out of 4 assignments used, quality = 0.46: HA PRO 38 + HB VAL 419 OK 26 99 - 27 - 3.4/3960=5, 2=5, ~1518=4...(11) HA PRO 38 + HB VAL 119 OK 26 99 - 26 - 3.4/3960=5, 2=5, ~1518=4...(10) HA CYS 49 - HB VAL 419 lone 1 100 - 1 - HA CYS 49 - HB VAL 119 lone 1 100 - 1 - Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A): 2 out of 8 assignments used, quality = 0.97: H LEU 122 + HA VAL 419 OK 83 100 - 83 - 616=26, 4.8/4006=15...(20) H LEU 122 + HA VAL 119 OK 81 100 - 82 - 616=24, 4.8/4006=15...(20) H PHE 47 - HA VAL 419 OK 19 100 - 19 - 679/3.2=9, 132/3.6=3, 679/546=1 H PHE 47 - HA VAL 119 OK 19 100 - 19 - 679/3.2=9, 132/3.6=2, 679/1757=1 HE21 GLN 64 - HA VAL 419 lone 9 100 - 9 - 3978/3.2=1 HE21 GLN 64 - HA VAL 119 lone 9 100 - 9 - 3978/3.2=1 HE21 GLN 101 - HA VAL 419 lone 4 60 - 6 - 1202/3948=1, 1201/3947=1 HE21 GLN 101 - HA VAL 119 lone 4 60 - 6 - 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 79 100 - 80 - 583=21, 1312/3.2=14...(19) H GLN 91 - HA VAL 419 OK 10 89 - 11 - 1160/3.2=4, 3967/3.0=2...(4) H GLN 91 - HA VAL 119 OK 10 89 - 11 - 1160/3.2=4, 3967/3.0=2...(4) H GLU 85 - HA VAL 419 lone 2 60 - 3 - H GLU 85 - HA VAL 119 lone 2 60 - 3 - H ALA 42 - HA VAL 119 lone 1 68 - 2 - H ALA 42 - HA VAL 419 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 79 95 - 83 - 623=21, 599/3.0=19...(15) H ALA 55 - HA VAL 419 lone 10 100 - 10 - 3968/3.0=2, 3981/3.2=2...(4) H ALA 55 - HA VAL 119 lone 10 100 - 9 - 3968/3.0=2, 3981/3.2=2...(4) H ARG 44 - HA VAL 119 lone 3 78 - 4 - 3981/3.2=1 H ARG 44 - HA VAL 419 lone 3 78 - 4 - 3981/3.2=1 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 69 99 - 69 - 174/2.1=20, 181/2.1=16...(12) HZ PHE 92 + HB VAL 119 OK 68 99 - 68 - 174/2.1=20, 181/2.1=16...(12) QD PHE 92 + HB VAL 419 OK 48 83 - 58 - ~3973=14, 151/2.1=12...(11) QD PHE 92 + HB VAL 119 OK 47 83 - 57 - ~3973=14, 151/2.1=12...(9) H PHE 50 - HB VAL 419 lone 9 100 - 9 - 628/4.5=2, 4.5/275=2 H PHE 50 - HB VAL 119 lone 9 100 - 9 - 628/4.4=2, 4.5/275=1 HE22 GLN 59 - HB VAL 419 lone 7 90 - 8 - 627/4.0=2, 3976/2.1=1 HE22 GLN 59 - HB VAL 119 lone 6 90 - 7 - 627/3.9=1, 3976/2.1=1 HE22 GLN 107 - HB VAL 419 lone 4 100 - 4 - 627/4.0=2 HE22 GLN 107 - HB VAL 119 lone 3 100 - 3 - HE22 GLN 64 - HB VAL 419 lone 3 65 - 4 - ~3978=1 HE22 GLN 64 - HB VAL 119 lone 3 65 - 4 - ~3978=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 82 100 - 82 - 3.9=69, 1312/2.1=18...(7) H VAL 119 + HB VAL 419 OK 70 100 - 70 - 1312/2.1=16, 1309=12...(13) H GLN 91 - HB VAL 419 poor 9 89 - 10 - 1160/2.1=4, 3979/2.1=2 H GLN 91 - HB VAL 119 lone 9 89 - 10 - 1160/2.1=4, 3979/2.1=2 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 119 lone 1 68 - 2 - H ALA 42 - HB VAL 419 lone 1 68 - 2 - Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 3.78 A): 4 out of 6 assignments used, quality = 0.94: H ASP 120 + HB VAL 119 OK 78 95 - 83 - 4.4=63, 3970/2.1=16...(10) H ASP 120 + HB VAL 419 OK 68 95 - 72 - 805=13, 3970/2.1=12...(14) H ALA 55 + HB VAL 419 OK 11 100 - 11 - 809=3, 3981/2.1=2...(4) H ALA 55 + HB VAL 119 OK 11 100 - 10 - 809=3, 3981/2.1=2...(4) H ARG 44 - HB VAL 419 lone 3 78 - 4 - 3981/2.1=1 H ARG 44 - HB VAL 119 lone 3 78 - 4 - 3981/2.1=1 Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 2 out of 6 assignments used, quality = 0.88: H VAL 119 + QG1 VAL 119 OK 67 99 - 68 - 4.0=43, 3.0/3958=13...(10) H VAL 119 + QG1 VAL 419 OK 63 99 - 64 - 1312=21, 3.0/3958=10...(14) H GLN 91 - QG1 VAL 419 lone 10 99 - 10 - 1160=4, 3967/2.1=1, 3979/2.1=1 H GLN 91 - QG1 VAL 119 lone 10 99 - 10 - 1160=4, 3967/2.1=1, 3979/2.1=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 90 95 - 95 - 4.1=87, 3.6/3958=18...(15) H ASP 120 + QG1 VAL 419 OK 69 95 - 73 - 807=18, 3968/2.1=14...(15) H ALA 55 - QG1 VAL 419 lone 8 100 - 8 - 3968/2.1=2, 3981/2.1=2 H ALA 55 - QG1 VAL 119 lone 8 100 - 8 - 3968/2.1=2, 3981/2.1=2 H ARG 44 - QG1 VAL 119 lone 4 78 - 5 - 3981/2.1=1, 4.6/8239=1 H ARG 44 - QG1 VAL 419 lone 4 78 - 5 - 3981/2.1=1, 4.6/8239=1 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 419 OK 53 92 - 58 - 174=19, 2.2/3973=14...(15) HZ PHE 92 + QG1 VAL 119 OK 53 92 - 58 - 174=19, 2.2/3973=14...(15) QD PHE 92 + QG1 VAL 419 OK 48 97 - 50 - 2.2/3973=14, 3.8/174=9...(14) QD PHE 92 + QG1 VAL 119 OK 48 97 - 50 - 2.2/3973=14, 3.8/174=9...(14) H LEU 96 - QG1 VAL 419 OK 17 63 - 27 - 4.6/3949=9, 4.6/3951=8...(8) H LEU 96 - QG1 VAL 119 OK 17 63 - 26 - 4.6/3949=9, 4.6/3951=8...(8) HE22 GLN 59 - QG1 VAL 419 lone 6 99 - 6 - 627/4.0=1 HE22 GLN 59 - QG1 VAL 119 lone 6 99 - 6 - H PHE 50 - QG1 VAL 419 lone 3 96 - 3 - H PHE 50 - QG1 VAL 119 lone 3 96 - 3 - HE22 GLN 107 - QG1 VAL 419 lone 3 99 - 3 - HE22 GLN 107 - QG1 VAL 119 lone 2 99 - 2 - Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.86: QE PHE 92 + QG1 VAL 419 OK 63 99 - 64 - 163=19, 2.2/174=14...(21) QE PHE 92 + QG1 VAL 119 OK 63 99 - 63 - 163=19, 2.2/174=14...(21) HD2 HIS 51 - QG1 VAL 119 lone 8 85 - 10 - 65/4.1=5, 3977/2.1=2, 582/4.0=1 HD2 HIS 51 - QG1 VAL 419 lone 8 85 - 10 - 65/4.2=5, 3977/2.1=2, 582/4.0=1 Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 2 out of 2 assignments used, quality = 0.81: QE TYR 52 + QG2 VAL 119 OK 56 96 - 59 - 238=17, 2.2/250=13...(15) QE TYR 52 + QG2 VAL 419 OK 56 96 - 58 - 238=17, 2.2/250=13...(15) 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 61 96 - 64 - 3974/2.1=24, ~250=13...(19) QE TYR 52 + QG1 VAL 419 OK 61 96 - 63 - 3974/2.1=24, ~250=12...(19) 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 419 OK 58 92 - 63 - 174/2.1=16, 181=16...(13) HZ PHE 92 + QG2 VAL 119 OK 57 92 - 62 - 174/2.1=16, 181=15...(13) QD PHE 92 + QG2 VAL 419 OK 53 97 - 55 - 151/2.1=11, 2.2/3977=11...(12) QD PHE 92 + QG2 VAL 119 OK 53 97 - 55 - 151/2.1=11, 2.2/3977=11...(12) H LEU 96 - QG2 VAL 419 OK 20 63 - 33 - 4.6/1753=11, 4.6/1754=10...(7) H LEU 96 - QG2 VAL 119 OK 20 63 - 32 - 4.6/1753=11, 4.6/1754=10...(7) HE22 GLN 59 - QG2 VAL 419 lone 9 99 - 9 - 6.9/841=2, 627/4.0=1 HE22 GLN 59 - QG2 VAL 119 lone 8 99 - 8 - 6.9/841=1 H PHE 50 - QG2 VAL 419 lone 5 96 - 6 - H PHE 50 - QG2 VAL 119 lone 5 96 - 6 - HE22 GLN 107 - QG2 VAL 419 lone 4 99 - 4 - 627/4.0=1 HE22 GLN 107 - QG2 VAL 119 lone 2 99 - 2 - Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.93: QE PHE 92 + QG2 VAL 419 OK 73 100 - 73 - 3973/2.1=19, 2.2/181=15...(20) QE PHE 92 + QG2 VAL 119 OK 72 100 - 72 - 3973/2.1=19, 2.2/181=15...(19) HD2 HIS 51 - QG2 VAL 419 OK 15 97 - 15 - 65/4.2=8, 3973/2.1=2...(4) HD2 HIS 51 - QG2 VAL 119 OK 15 97 - 15 - 65/4.1=9, 3973/2.1=3...(4) QD PHE 50 - QG2 VAL 419 OK 11 76 - 14 - 79/4.2=3, 2.2/270=2...(5) QD PHE 50 - QG2 VAL 119 OK 11 76 - 14 - 79/4.1=3, 2.2/270=2...(5) Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 4 out of 8 assignments used, quality = 0.88: H LEU 122 + QG2 VAL 419 OK 58 100 - 59 - 616/3.2=22, 1328/2.1=18...(9) H LEU 122 + QG2 VAL 119 OK 57 100 - 57 - 616/3.2=21, 1328/2.1=17...(9) H PHE 47 + QG2 VAL 419 OK 19 100 - 19 - 679=9, 3963/3.2=3, 132/4.2=2 H PHE 47 + QG2 VAL 119 OK 19 100 - 19 - 679=8, 3963/3.2=3, 132/4.1=2 HE21 GLN 64 - QG2 VAL 419 lone 7 100 - 7 - 3963/3.2=1, 58/8189=1 HE21 GLN 64 - QG2 VAL 119 lone 7 100 - 7 - 3963/3.2=1, 58/8189=1 HE21 GLN 101 - QG2 VAL 419 lone 5 60 - 8 - 1202/1753=2, 1201/1754=1 HE21 GLN 101 - QG2 VAL 119 lone 5 60 - 8 - 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 = 0.97: H VAL 119 + QG2 VAL 119 OK 90 100 - 90 - 4.0=79, 1312/2.1=20...(13) H VAL 119 + QG2 VAL 419 OK 72 100 - 72 - 1312/2.1=18, 3967/2.1=15...(17) H GLN 91 - QG2 VAL 419 OK 10 89 - 11 - 1160/2.1=5, 3967/2.1=2...(4) H GLN 91 - QG2 VAL 119 OK 10 89 - 11 - 1160/2.1=5, 3967/2.1=2...(4) H ALA 42 - QG2 VAL 119 lone 2 68 - 3 - 4.6/8191=1 H GLU 85 - QG2 VAL 419 lone 2 60 - 4 - H GLU 85 - QG2 VAL 119 lone 2 60 - 4 - H ALA 42 - QG2 VAL 419 lone 2 68 - 3 - 4.6/8191=1 Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.97: H ASP 120 + QG2 VAL 119 OK 88 95 - 93 - 4.1=84, 3970/2.1=17...(13) H ASP 120 + QG2 VAL 419 OK 70 95 - 75 - 806=17, 3968/2.1=14...(15) H ALA 55 - QG2 VAL 419 OK 10 100 - 10 - 3968/2.1=2, 3.6/1758=2...(4) H ALA 55 - QG2 VAL 119 lone 10 100 - 10 - 3968/2.1=2, 3.6/1758=2...(4) H ARG 44 - QG2 VAL 119 lone 7 78 - 9 - 3.6/1633=2, 3.6/1582=2 H ARG 44 - QG2 VAL 419 lone 6 78 - 8 - 3.6/1633=2, 3.6/1582=2 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 63 100 - 63 - 617/2.5=17, 615=11...(15) H PHE 47 - QA GLY 421 lone 8 100 - 8 - 617/2.5=2, 3984/4.4=2, 672=1 H PHE 47 - QA GLY 121 lone 8 100 - 8 - 617/2.5=2, 3984/4.4=1 HE21 GLN 64 - QA GLY 421 lone 6 100 - 6 - 3984/4.4=2, ~183=1 HE21 GLN 64 - QA GLY 121 lone 6 100 - 6 - 3984/4.4=2, ~183=1 H LEU 122 - QA GLY 406 lone 4 70 - 6 - 615=1 H LEU 122 - QA GLY 106 lone 4 70 - 6 - HE21 GLN 101 - QA GLY 421 lone 1 65 - 2 - HE21 GLN 101 - QA GLY 121 lone 1 65 - 2 - HE21 GLN 59 - QA GLY 406 lone 1 33 - 3 - HE21 GLN 59 - QA GLY 421 lone 1 57 - 2 - HE21 GLN 59 - QA GLY 106 lone 1 33 - 3 - HE21 GLN 59 - QA GLY 121 lone 1 57 - 2 - H PHE 47 - QA GLY 406 lone 1 70 - 1 - H PHE 47 - QA GLY 106 lone 1 70 - 1 - HE21 GLN 101 - QA GLY 406 lone 1 39 - 2 - HE21 GLN 101 - QA GLY 106 lone 1 39 - 2 - HE21 GLN 64 - QA GLY 106 lone 1 70 - 1 - HE21 GLN 64 - QA GLY 406 lone 1 70 - 1 - Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 24 assignments used, quality = 0.99: H GLY 121 + QA GLY 121 OK 99 99 - 100 - 2.5=100 H GLY 121 - QA GLY 421 OK 40 99 - 40 - 617/2.5=13, 620=7...(9) H VAL 104 - QA GLY 406 OK 11 69 - 16 - 3604/4.5=5, ~3573=2...(7) H VAL 104 - QA GLY 106 OK 10 69 - 15 - 3604/4.5=5, ~3584=2...(5) H VAL 104 - QA GLY 421 lone 10 99 - 10 - ~3585=3, 592/2.5=2 H VAL 104 - QA GLY 121 lone 9 99 - 9 - ~3585=3, 592/2.5=2 H GLY 121 - QA GLY 406 lone 3 69 - 4 - H GLY 121 - QA GLY 106 lone 3 69 - 4 - H ARG 70 - QA GLY 421 lone 2 97 - 2 - H ARG 70 - QA GLY 121 lone 2 97 - 2 - H ARG 70 - QA GLY 406 lone 2 65 - 3 - ~529=1 H ARG 70 - QA GLY 106 lone 2 65 - 3 - ~529=1 H ALA 115 - QA GLY 421 lone 2 71 - 3 - 592/2.5=1 H ALA 115 - QA GLY 121 lone 2 71 - 3 - 592/2.5=1 H LEU 73 - QA GLY 421 lone 2 83 - 2 - H LEU 73 - QA GLY 121 lone 2 83 - 2 - H LEU 73 - QA GLY 406 lone 1 51 - 3 - ~530=1 H ALA 115 - QA GLY 406 lone 1 43 - 3 - 566/2.5=2 H LEU 73 - QA GLY 106 lone 1 51 - 3 - ~530=1 H ALA 115 - QA GLY 106 lone 1 43 - 3 - 566/2.6=1 H GLU 41 - QA GLY 421 lone 1 98 - 1 - H GLU 41 - QA GLY 121 lone 1 98 - 1 - H GLU 41 - QA GLY 406 lone 1 66 - 1 - H GLU 41 - QA GLY 106 lone 1 66 - 1 - 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=14, 613=13...(23) HE21 GLN 64 - HA LEU 422 OK 24 100 - 24 - 3.5/2349=3, 917/3.0=3...(11) HE21 GLN 64 - HA LEU 122 OK 23 100 - 23 - 3.5/2349=3, 917/3.0=3...(11) H PHE 47 - HA LEU 422 OK 15 100 - 15 - ~1974=2, 677/3.7=2...(6) H PHE 47 - HA LEU 122 OK 14 100 - 14 - ~1974=2, 3986/3.0=2...(6) HE21 GLN 101 - HA LEU 422 lone 3 65 - 4 - HE21 GLN 101 - HA LEU 122 lone 2 65 - 4 - HE21 GLN 59 - HA LEU 422 lone 1 57 - 1 - HE21 GLN 59 - HA LEU 122 lone 1 57 - 1 - Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.55 A): 1 out of 8 assignments used, quality = 0.97: H ARG 123 + HA LEU 122 OK 97 98 - 99 - 3.6=98, 603/3.0=11...(13) H ARG 123 - HA LEU 422 OK 43 98 - 45 - 603/2.9=9, 611=6...(14) H ALA 61 - HA LEU 422 lone 5 99 - 5 - 873=1 H ALA 61 - HA LEU 122 lone 4 99 - 4 - H VAL 77 - HA LEU 422 lone 1 93 - 1 - H VAL 77 - HA LEU 122 lone 1 93 - 1 - H GLY 94 - HA LEU 122 lone 1 83 - 1 - H GLY 94 - HA LEU 422 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=73, 1327/1.8=16...(23) H LEU 122 + HB2 LEU 422 OK 79 97 - 82 - 1326=17, 1327/1.8=14...(28) H PHE 47 - HB2 LEU 422 OK 15 99 - 15 - ~1974=3, 677/3.0=2...(6) HE21 GLN 64 - HB2 LEU 422 OK 15 100 - 15 - 917/1.8=3, 3984/3.0=2...(6) H PHE 47 - HB2 LEU 122 OK 15 99 - 15 - ~1974=3, 677/3.0=2...(6) HE21 GLN 64 - HB2 LEU 122 OK 14 100 - 14 - 917/1.8=3, 3984/3.0=2...(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=98, 1326/1.8=20...(26) H LEU 122 + HB3 LEU 422 OK 86 100 - 86 - 1326/1.8=19, 1327=17...(30) HE21 GLN 64 - HB3 LEU 422 OK 25 96 - 26 - 917=3, 3.5/2326=3...(9) HE21 GLN 64 - HB3 LEU 122 OK 24 96 - 25 - 917=3, 3.5/2326=3...(9) H PHE 47 - HB3 LEU 422 OK 21 97 - 22 - 2.9/1974=6, 677/3.0=3...(7) H PHE 47 - HB3 LEU 122 OK 21 97 - 21 - 2.9/1974=6, 677/3.0=3...(7) HE21 GLN 101 - HB3 LEU 422 poor 9 85 - 10 - 1198=2, 1.7/1206=2...(4) HE21 GLN 101 - HB3 LEU 122 lone 8 85 - 10 - 1198=2, 1.7/1206=1, 3.5/4096=1 H GLY 57 - HB3 LEU 422 lone 3 73 - 4 - H GLY 57 - HB3 LEU 122 lone 3 73 - 4 - H ALA 95 - HB3 LEU 422 lone 2 68 - 2 - H ALA 95 - HB3 LEU 122 lone 2 68 - 2 - HE21 GLN 59 - HB3 LEU 422 lone 1 78 - 1 - HE21 GLN 59 - HB3 LEU 122 lone 1 78 - 1 - 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 422 OK 83 100 - 83 - 1324=15, 3995/2.1=14...(26) H LEU 122 + HG LEU 122 OK 82 100 - 82 - 5.3=38, 1326/3.0=15...(21) H PHE 47 - HG LEU 422 OK 20 100 - 20 - 677=4, 3995/2.1=3...(7) H PHE 47 - HG LEU 122 OK 19 100 - 19 - 677=4, 3995/2.1=2...(7) HE21 GLN 64 - HG LEU 422 OK 15 100 - 15 - 917/3.0=3, 3984/3.7=2...(6) HE21 GLN 64 - HG LEU 122 OK 14 100 - 14 - 917/3.0=3, 3995/2.1=2...(6) HE21 GLN 101 - HG LEU 422 lone 3 65 - 5 - HE21 GLN 101 - HG LEU 122 lone 3 65 - 5 - HE21 GLN 59 - HG LEU 422 lone 1 57 - 1 - HE21 GLN 59 - HG LEU 122 lone 1 57 - 1 - Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.20 A): 6 out of 10 assignments used, quality = 0.85: H ARG 123 + HG LEU 422 OK 36 60 - 60 - 3.6/563=10, 4.6/1324=8...(20) H ARG 123 + HG LEU 122 OK 32 60 - 54 - 3.6/563=10, 1881/3.0=9...(17) H LEU 118 + HG LEU 422 OK 30 100 - 30 - 4.0/4017=7, 3.0/4004=6...(9) H LEU 118 + HG LEU 122 OK 29 100 - 30 - 4.0/4017=7, 3.0/4004=6...(9) H GLU 114 + HG LEU 422 OK 18 100 - 18 - 4.6/3990=5, 3992/2.1=3...(6) H GLU 114 + HG LEU 122 OK 17 100 - 17 - 4.6/3990=5, 3992/2.1=3...(6) H ALA 43 - HG LEU 122 lone 5 71 - 8 - 3.6/4017=2, 2.9/1627=1 H ALA 43 - HG LEU 422 lone 5 71 - 7 - 3.6/4017=2, 2.9/1627=1 H GLN 82 - HG LEU 422 lone 2 90 - 2 - H GLN 82 - HG LEU 122 lone 2 90 - 2 - Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 10 assignments used, low quality = 0.41: H ALA 115 - HG LEU 422 OK 24 95 - 25 - 3996/2.1=12, 3.0/4003=3...(7) H ALA 115 - HG LEU 122 OK 23 95 - 25 - 3996/2.1=12, 3.0/4003=3...(7) H GLN 91 - HG LEU 422 lone 9 90 - 10 - 3996/2.1=5, 3.0/4003=1 H GLN 91 - HG LEU 122 lone 9 90 - 10 - 3996/2.1=5, 3.0/4003=1 H GLY 128 - HG LEU 422 lone 4 99 - 4 - 3996/2.1=2 H GLY 128 - HG LEU 122 lone 4 99 - 4 - 3996/2.1=2 H ARG 70 - HG LEU 422 lone 2 63 - 4 - 3996/2.1=1 H ARG 70 - HG LEU 122 lone 2 63 - 4 - 3996/2.1=1 H GLU 41 - HG LEU 422 lone 1 60 - 2 - H GLU 41 - HG LEU 122 lone 1 60 - 2 - 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 87 100 - 87 - 4.8=54, 3995/2.1=15...(22) H LEU 122 + QD2 LEU 422 OK 83 100 - 83 - 3995/2.1=15, 1326/3.1=14...(27) H PHE 47 - QD2 LEU 422 OK 16 100 - 16 - 677/2.1=3, 3995/2.1=3...(6) H PHE 47 - QD2 LEU 122 OK 15 100 - 15 - 677/2.1=3, 3995/2.1=3...(6) HE21 GLN 64 - QD2 LEU 422 OK 14 100 - 14 - 917/3.1=3, 3995/2.1=2...(6) HE21 GLN 64 - QD2 LEU 122 OK 14 100 - 14 - 917/3.1=3, 3984/3.9=2...(6) HE21 GLN 101 - QD2 LEU 422 lone 3 65 - 5 - HE21 GLN 101 - QD2 LEU 122 lone 3 65 - 5 - H LEU 122 - QD2 LEU 386 lone 2 78 - 2 - H LEU 122 - QD2 LEU 86 lone 2 78 - 2 - H PHE 47 - QD2 LEU 386 lone 1 78 - 2 - H PHE 47 - QD2 LEU 86 lone 1 78 - 2 - HE21 GLN 64 - QD2 LEU 86 lone 1 77 - 1 - HE21 GLN 64 - QD2 LEU 386 lone 1 77 - 1 - HE21 GLN 101 - QD2 LEU 386 lone 1 44 - 1 - HE21 GLN 101 - QD2 LEU 86 lone 1 44 - 1 - HE21 GLN 59 - QD2 LEU 422 lone 0 57 - 1 - HE21 GLN 59 - QD2 LEU 122 lone 0 57 - 1 - HE21 GLN 59 - QD2 LEU 386 lone 0 38 - 1 - HE21 GLN 59 - QD2 LEU 86 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 = 0.81: H ARG 123 + QD2 LEU 422 OK 38 60 - 64 - 3.6/934=11, 4.6/4012=9...(22) H ARG 123 + QD2 LEU 122 OK 35 60 - 59 - 3.6/934=11, 4.6/4012=11...(19) H LEU 118 + QD2 LEU 422 OK 22 100 - 22 - 3989/2.1=6, ~4004=4...(7) H LEU 118 + QD2 LEU 122 OK 21 100 - 21 - 3989/2.1=6, ~4004=4...(7) H GLU 114 + QD2 LEU 422 OK 13 100 - 13 - 3989/2.1=4, 1881/3.1=2...(5) H GLU 114 + QD2 LEU 122 OK 12 100 - 12 - 3989/2.1=4, 1881/3.1=2 H ARG 123 - QD2 LEU 386 lone 3 40 - 8 - H ARG 123 - QD2 LEU 86 lone 3 40 - 8 - H GLU 114 - QD2 LEU 86 lone 3 77 - 4 - H GLU 114 - QD2 LEU 386 lone 3 77 - 4 - H ALA 43 - QD2 LEU 122 lone 3 71 - 4 - 3989/2.1=1 H LEU 118 - QD2 LEU 386 lone 3 78 - 3 - H LEU 118 - QD2 LEU 86 lone 3 78 - 3 - H ALA 43 - QD2 LEU 422 lone 3 71 - 4 - 3989/2.1=1 H GLN 82 - QD2 LEU 86 lone 2 65 - 2 - 340/3997=1 H GLN 82 - QD2 LEU 422 lone 1 90 - 2 - H GLN 82 - QD2 LEU 122 lone 1 90 - 2 - H GLN 82 - QD2 LEU 386 lone 1 65 - 2 - H ALA 43 - QD2 LEU 86 lone 1 48 - 1 - H ALA 43 - QD2 LEU 386 lone 1 48 - 1 - 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 27 99 - 27 - 5.3/4007=6, ~4004=3...(13) H ARG 103 + QD1 LEU 122 OK 26 99 - 26 - 5.3/4007=6, ~4004=3...(12) H ILE 100 + QD1 LEU 422 OK 16 100 - 16 - 3.0/4005=3, 4.6/4013=2...(4) H ILE 100 + QD1 LEU 122 OK 16 100 - 16 - 3.0/4005=3, 4.6/4013=2...(4) QE PHE 47 + QD1 LEU 422 OK 13 99 - 13 - 92/3.9=3, ~307=2...(4) QE PHE 47 + QD1 LEU 122 OK 12 99 - 12 - 92/3.9=3, ~307=2...(4) H GLU 67 - QD1 LEU 422 poor 8 71 - 11 - 3.9/4014=2, 953/3.1=1...(4) H GLU 67 - QD1 LEU 122 lone 7 71 - 10 - 3.9/4014=2, 953/3.1=1 HZ2 TRP 72 - QD1 LEU 422 lone 3 100 - 3 - HZ2 TRP 72 - QD1 LEU 122 lone 3 100 - 3 - H TRP 72 - QD1 LEU 422 lone 2 89 - 2 - H TRP 72 - QD1 LEU 122 lone 2 89 - 2 - Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.37 A): 6 out of 6 assignments used, quality = 0.95: H LEU 122 + QD1 LEU 122 OK 72 97 - 75 - 4.8=35, 1326/3.1=11...(19) H LEU 122 + QD1 LEU 422 OK 71 97 - 74 - 1324/2.1=11, 1326/3.1=11...(27) H PHE 47 + QD1 LEU 422 OK 12 99 - 12 - 677/2.1=3, ~1974=2...(6) H PHE 47 + QD1 LEU 122 OK 12 99 - 12 - 677/2.1=3, ~1974=2...(5) HE21 GLN 64 + QD1 LEU 422 OK 11 100 - 11 - 917/3.1=2, 3988/2.1=2...(6) HE21 GLN 64 + QD1 LEU 122 OK 10 100 - 10 - 917/3.1=2, 3984/3.9=2...(6) Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 10 assignments used, low quality = 0.30: H ALA 115 - QD1 LEU 422 OK 17 95 - 18 - 3990/2.1=9, ~4003=1...(5) H ALA 115 - QD1 LEU 122 OK 16 95 - 17 - 3990/2.1=8, ~4003=1...(5) H GLN 91 - QD1 LEU 422 lone 6 90 - 7 - 3990/2.1=3 H GLN 91 - QD1 LEU 122 lone 6 90 - 7 - 3990/2.1=3 H GLY 128 - QD1 LEU 422 lone 3 99 - 3 - 3990/2.1=2 H GLY 128 - QD1 LEU 122 lone 3 99 - 3 - 3990/2.1=2 H ARG 70 - QD1 LEU 422 lone 2 63 - 3 - H ARG 70 - QD1 LEU 122 lone 2 63 - 3 - 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 = 0.31: H SER 79 - QD2 LEU 86 OK 17 100 - 18 - 1036=3, 4.9/2786=3...(5) H SER 79 - QD2 LEU 386 OK 17 100 - 17 - 1036=3, 4.9/2786=2...(5) H SER 79 - QD2 LEU 122 lone 3 78 - 4 - 1033/3.1=2 H SER 79 - QD2 LEU 422 lone 3 78 - 4 - 1033/3.1=2 H LEU 68 - QD2 LEU 386 lone 2 60 - 3 - H LEU 68 - QD2 LEU 86 lone 2 60 - 3 - H LEU 68 - QD2 LEU 422 lone 1 40 - 2 - H LEU 68 - QD2 LEU 122 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 74 99 - 75 - 3999=16, 3.1/4014=7...(35) HG12 ILE 100 - HB2 LEU 422 OK 13 100 - 13 - 4013/3.1=1, 4001/3.0=1...(6) HG12 ILE 100 - HB2 LEU 122 OK 13 100 - 13 - 4013/3.1=1, 4001/3.0=1...(4) QG ARG 66 - HB2 LEU 422 OK 11 92 - 12 - 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 5 97 - 5 - QB ALA 63 - HB2 LEU 422 lone 1 65 - 1 - QB ALA 63 - HB2 LEU 122 lone 1 65 - 1 - ?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 73 99 - 74 - 3998=15, 4014/3.1=7...(35) 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 7 81 - 9 - ~4007=2 HG2 ARG 103 - HB3 LEU 122 lone 7 81 - 9 - ~4007=2 HG LEU 96 - HB3 LEU 422 lone 4 83 - 5 - HG LEU 96 - HB3 LEU 122 lone 4 83 - 5 - HG2 GLN 91 - HB3 LEU 422 lone 1 90 - 1 - HG2 GLN 91 - HB3 LEU 122 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=15, 2.1/4013=12...(35) HG LEU 118 - HB3 LEU 422 OK 26 98 - 27 - 3911/3.7=6, 3910/3.0=5...(9) HG LEU 118 - HB3 LEU 122 OK 25 98 - 26 - 3911/4.0=5, 3910/3.0=5...(9) HB3 ARG 103 - HB3 LEU 422 OK 12 65 - 18 - ~4007=2, 568/1.8=2...(7) HB3 ARG 103 - HB3 LEU 122 OK 11 65 - 17 - ~4007=2, 568/1.8=1...(7) HB2 LEU 65 - HB3 LEU 422 lone 10 100 - 10 - HB2 LEU 65 - HB3 LEU 122 lone 9 100 - 9 - HB3 GLN 101 - HB3 LEU 422 lone 8 99 - 8 - 3.0/4096=1 HB3 GLN 101 - HB3 LEU 122 lone 8 99 - 8 - HB2 ARG 74 - HB3 LEU 422 lone 8 78 - 9 - HB2 ARG 74 - HB3 LEU 122 lone 7 78 - 9 - QB ARG 46 - HB3 LEU 422 lone 6 85 - 7 - 4.0/3987=1 QB ARG 46 - HB3 LEU 122 lone 6 85 - 7 - 4.0/3987=1 HB VAL 104 - HB3 LEU 422 lone 3 78 - 4 - HB VAL 104 - HB3 LEU 122 lone 3 78 - 4 - 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 125 - HB3 LEU 422 lone 2 99 - 2 - HB3 GLU 125 - HB3 LEU 122 lone 2 99 - 2 - HB3 GLU 81 - HB3 LEU 422 lone 2 100 - 1 - HB3 GLU 81 - HB3 LEU 122 lone 1 100 - 1 - 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 77 99 - 78 - 1.8/562=11, 893=11...(38) HG12 ILE 100 - HA LEU 422 OK 14 100 - 14 - 2.1/3484=2, 1327/2.9=2...(6) HG12 ILE 100 - HA LEU 122 OK 14 100 - 14 - 2.1/3484=2, 1327/3.0=2...(4) QG ARG 66 - HA LEU 422 lone 9 92 - 9 - 3998/3.0=1, 2.1/562=1 QG ARG 66 - HA LEU 122 lone 8 92 - 9 - 3998/3.0=1, 2.1/562=1 QG ARG 74 - HA LEU 422 lone 7 97 - 7 - QG ARG 74 - HA LEU 122 lone 6 97 - 6 - QB ALA 63 - HA LEU 422 lone 1 65 - 1 - QB ALA 63 - HA LEU 122 lone 1 65 - 1 - ?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 = 0.85: HA VAL 119 + HG LEU 422 OK 62 100 - 62 - 4006/2.1=22, 1882/3.0=14...(15) HA VAL 119 + HG LEU 122 OK 60 100 - 60 - 4006/2.1=21, 1882/3.0=14...(14) Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.40 A): 4 out of 26 assignments used, quality = 0.87: QA GLY 121 + HG LEU 422 OK 56 78 - 72 - 2.5/1324=14, ~3995=10...(18) QA GLY 121 + HG LEU 122 OK 56 78 - 71 - 2.5/3988=14, ~3995=11...(18) HA ALA 115 + HG LEU 422 OK 18 87 - 21 - 3.0/3990=9, ~3996=6...(6) HA ALA 115 + HG LEU 122 OK 18 87 - 21 - 3.0/3990=8, ~3996=6...(6) HA GLN 91 - HG LEU 422 lone 8 92 - 9 - 3.0/3990=3, ~3996=2 HA GLN 91 - HG LEU 122 lone 8 92 - 8 - 3.0/3990=3, ~3996=2 HA ARG 46 - HG LEU 422 lone 6 68 - 9 - 3.6/677=3 HA ARG 46 - HG LEU 122 lone 6 68 - 8 - 3.6/677=3 QA GLY 106 - HG LEU 422 lone 5 100 - 5 - QA GLY 106 - HG LEU 122 lone 5 100 - 5 - HA GLN 105 - HG LEU 422 lone 4 85 - 5 - HA GLN 105 - HG LEU 122 lone 4 85 - 5 - QA GLY 127 - HG LEU 422 lone 4 95 - 4 - 2.5/3990=2, ~3996=1 QA GLY 127 - HG LEU 122 lone 4 95 - 4 - 2.5/3990=2, ~3996=1 HA PRO 112 - HG LEU 422 lone 2 71 - 3 - HA PRO 112 - HG LEU 122 lone 2 71 - 3 - HA GLN 59 - HG LEU 422 lone 2 100 - 2 - HA GLN 82 - HG LEU 422 lone 2 100 - 2 - HA GLN 82 - HG LEU 122 lone 2 100 - 2 - HA GLN 59 - HG LEU 122 lone 2 100 - 2 - HA GLN 71 - HG LEU 422 lone 1 73 - 2 - HA GLN 71 - HG LEU 122 lone 1 73 - 2 - HA LEU 89 - HG LEU 422 lone 1 85 - 1 - HA LEU 89 - HG LEU 122 lone 1 85 - 1 - QD PRO 38 - HG LEU 422 lone 0 65 - 1 - QD PRO 38 - HG LEU 122 lone 0 65 - 1 - Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.46 A): 4 out of 16 assignments used, quality = 0.71: HA LEU 118 + HG LEU 422 OK 32 100 - 33 - 3.0/4017=10, 3.0/3989=6...(10) HA LEU 118 + HG LEU 122 OK 32 100 - 32 - 3.0/4017=10, 3.0/3989=6...(10) HA ARG 103 + HG LEU 422 OK 21 96 - 22 - ~3994=4, 827/2.1=2...(11) HA ARG 103 + HG LEU 122 OK 20 96 - 21 - ~3994=4, 827/2.1=2...(9) HA GLU 60 - HG LEU 422 poor 8 60 - 13 - ~2234=4, ~863=3...(5) HA GLU 60 - HG LEU 122 poor 8 60 - 13 - ~2234=3, ~863=3...(5) HA GLU 67 - HG LEU 422 lone 6 87 - 7 - ~3994=1 HA GLU 67 - HG LEU 122 lone 6 87 - 7 - ~3994=1 HA LEU 86 - HG LEU 122 lone 4 100 - 4 - HA LEU 86 - HG LEU 422 lone 4 100 - 4 - HA3 GLY 39 - HG LEU 422 lone 2 89 - 2 - HA3 GLY 39 - HG LEU 122 lone 2 89 - 2 - HA GLU 76 - HG LEU 422 lone 2 100 - 2 - HA GLU 76 - HG LEU 122 lone 2 100 - 2 - HA2 GLY 57 - HG LEU 422 lone 1 93 - 1 - HA2 GLY 57 - HG LEU 122 lone 1 93 - 1 - Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 4 out of 22 assignments used, quality = 0.78: QA GLY 121 + QD1 LEU 422 OK 46 78 - 58 - 2.5/3995=14, ~1324=7...(16) QA GLY 121 + QD1 LEU 122 OK 45 78 - 58 - 2.5/3995=14, ~3991=7...(15) HA ILE 100 + QD1 LEU 422 OK 14 96 - 15 - 3.0/3994=3, 3.9/4013=2...(4) HA ILE 100 + QD1 LEU 122 OK 14 96 - 15 - 3.0/3994=3, 3.9/4013=2...(4) HA ARG 46 - QD1 LEU 422 lone 6 87 - 7 - 3.6/3995=2, 4.4/4007=1 HA ARG 46 - QD1 LEU 122 lone 6 87 - 7 - 3.6/3995=2, 4.4/4007=1 HD2 PRO 75 - QD1 LEU 422 lone 4 100 - 4 - HD2 PRO 75 - QD1 LEU 122 lone 4 100 - 4 - HA PHE 92 - QD1 LEU 422 lone 4 99 - 4 - 3231=1 HA PHE 92 - QD1 LEU 122 lone 4 99 - 4 - 3231=1 HB3 SER 111 - QD1 LEU 422 lone 4 100 - 4 - HA GLN 91 - QD1 LEU 422 lone 4 60 - 6 - 3.0/3996=3, ~3990=2 HA GLN 91 - QD1 LEU 122 lone 4 60 - 6 - 3.0/3996=3, ~3990=2 HB3 SER 111 - QD1 LEU 122 lone 4 100 - 3 - HA PRO 112 - QD1 LEU 422 lone 3 85 - 3 - HA PRO 112 - QD1 LEU 122 lone 3 85 - 3 - HA GLN 105 - QD1 LEU 422 lone 2 71 - 3 - HA GLN 105 - QD1 LEU 122 lone 2 71 - 3 - HA GLN 71 - QD1 LEU 422 lone 1 83 - 2 - HA GLN 71 - QD1 LEU 122 lone 1 83 - 2 - 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 = 0.68: HA VAL 119 + QD1 LEU 422 OK 45 100 - 45 - 4002/2.1=12, 1882/3.1=9...(14) HA VAL 119 + QD1 LEU 122 OK 43 100 - 43 - 4002/2.1=12, 1882/3.1=9...(11) Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 0 out of 14 assignments used, low quality = 0.44: QD ARG 103 - QD1 LEU 422 OK 26 100 - 26 - 4008/2.1=4, 5.3/3994=3...(10) QD ARG 103 - QD1 LEU 122 OK 25 100 - 25 - 4008/2.1=4, 5.3/3994=3...(9) HD3 PRO 97 - QD1 LEU 422 lone 7 100 - 7 - 4008/2.1=1 HD3 PRO 97 - QD1 LEU 122 lone 7 100 - 7 - 4008/2.1=1 QD ARG 46 - QD1 LEU 422 lone 6 92 - 6 - 4008/2.1=1 QD ARG 46 - QD1 LEU 122 lone 6 92 - 6 - 4008/2.1=1 HA LEU 73 - QD1 LEU 422 lone 3 100 - 3 - HA LEU 73 - QD1 LEU 122 lone 3 100 - 3 - QD ARG 124 - QD1 LEU 422 lone 2 87 - 3 - 5.0/1340=2 QD ARG 124 - QD1 LEU 122 lone 2 87 - 3 - 5.0/1340=2 HD2 ARG 70 - QD1 LEU 422 lone 2 97 - 2 - HD2 ARG 70 - QD1 LEU 122 lone 2 97 - 2 - HB2 PHE 50 - QD1 LEU 422 lone 1 83 - 1 - HB2 PHE 50 - QD1 LEU 122 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 = 0.70: QD ARG 103 + QD2 LEU 422 OK 23 100 - 23 - 4007/2.1=8, 1967/2.1=2...(7) QD ARG 103 + QD2 LEU 122 OK 22 100 - 22 - 4007/2.1=8, 2.5/4012=2...(7) HA LEU 73 + QD2 LEU 386 OK 18 72 - 26 - 2650/2.1=15, 3.0/3079=3...(6) HA LEU 73 + QD2 LEU 86 OK 18 72 - 25 - 2650/2.1=14, 3.0/3079=2...(5) QD ARG 103 + QD2 LEU 386 OK 15 78 - 19 - 3061/2.1=3, 3546=2...(8) QD ARG 103 + QD2 LEU 86 OK 14 78 - 18 - 3061/2.1=3, 3546=2...(8) HD3 PRO 97 - QD2 LEU 422 lone 6 97 - 6 - 4007/2.1=2 HD3 PRO 97 - QD2 LEU 122 lone 6 97 - 6 - 4007/2.1=2 QD ARG 46 - QD2 LEU 422 lone 5 99 - 5 - 4007/2.1=2 QD ARG 46 - QD2 LEU 122 lone 5 99 - 5 - 4007/2.1=2 HD3 PRO 97 - QD2 LEU 386 lone 5 73 - 7 - 3061/2.1=1, ~3057=1 HD2 ARG 108 - QD2 LEU 422 lone 5 71 - 7 - HD3 PRO 97 - QD2 LEU 86 lone 5 73 - 7 - 3061/2.1=1, ~3057=1 HD2 ARG 108 - QD2 LEU 122 lone 5 71 - 7 - HB2 PHE 47 - QD2 LEU 422 lone 4 65 - 6 - ~1974=2, ~307=1, 4.1/3991=1 HB2 PHE 47 - QD2 LEU 122 lone 4 65 - 6 - ~1974=2, ~307=1, 4.1/3991=1 HA LEU 73 - QD2 LEU 422 lone 3 97 - 3 - 4007/2.1=1 HA LEU 73 - QD2 LEU 122 lone 3 97 - 3 - 4007/2.1=1 HD2 ARG 70 - QD2 LEU 386 lone 2 62 - 4 - HD2 ARG 70 - QD2 LEU 86 lone 2 62 - 4 - HD2 ARG 108 - QD2 LEU 386 lone 2 48 - 5 - HD2 ARG 108 - QD2 LEU 86 lone 2 48 - 5 - QD ARG 124 - QD2 LEU 422 lone 2 71 - 3 - 5.0/1340=1 QD ARG 124 - QD2 LEU 122 lone 2 71 - 2 - 5.0/1340=1 HD2 ARG 70 - QD2 LEU 422 lone 1 87 - 2 - HD2 ARG 70 - QD2 LEU 122 lone 1 87 - 2 - HB2 PHE 50 - QD2 LEU 386 lone 1 69 - 2 - HB2 PHE 50 - QD2 LEU 86 lone 1 69 - 2 - HB2 PHE 47 - QD2 LEU 386 lone 1 44 - 3 - HB2 PHE 47 - QD2 LEU 86 lone 1 44 - 3 - HB2 PHE 50 - QD2 LEU 422 lone 1 95 - 1 - HB2 PHE 50 - QD2 LEU 122 lone 1 95 - 1 - QD ARG 46 - QD2 LEU 386 lone 1 75 - 1 - QD ARG 46 - QD2 LEU 86 lone 1 75 - 1 - QD ARG 124 - QD2 LEU 386 lone 1 48 - 2 - QD ARG 124 - QD2 LEU 86 lone 1 48 - 2 - 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=11...(34) HG12 ILE 100 - QD2 LEU 422 OK 14 100 - 14 - 4013/2.1=2, 4016/2.1=2...(5) HG12 ILE 100 - QD2 LEU 122 OK 14 100 - 14 - 4013/2.1=2, 4016/2.1=2...(4) QG ARG 66 - QD2 LEU 422 poor 10 92 - 10 - 2.1/4012=1, 3998/3.1=1...(4) QG ARG 66 - QD2 LEU 122 lone 9 92 - 10 - 2.1/4012=1, 3998/3.1=1 QG ARG 74 - QD2 LEU 422 lone 7 97 - 7 - QG ARG 74 - QD2 LEU 122 lone 6 97 - 6 - HG12 ILE 100 - QD2 LEU 86 lone 4 78 - 5 - HG12 ILE 100 - QD2 LEU 386 lone 4 78 - 5 - QG ARG 66 - QD2 LEU 386 lone 2 66 - 3 - QG ARG 66 - QD2 LEU 86 lone 2 66 - 3 - HB3 LEU 122 - QD2 LEU 386 lone 2 76 - 2 - HB3 LEU 122 - QD2 LEU 86 lone 2 76 - 2 - QG ARG 74 - QD2 LEU 386 lone 1 73 - 2 - QG ARG 74 - QD2 LEU 86 lone 1 73 - 2 - QB ALA 63 - QD2 LEU 422 lone 1 65 - 1 - QB ALA 63 - QD2 LEU 122 lone 1 65 - 1 - ?HB3 LEU 73 - QD2 LEU 422 lone 0 52 - 0 - ?HB3 LEU 73 - QD2 LEU 122 lone 0 52 - 0 - QB ALA 63 - QD2 LEU 386 lone 0 44 - 0 - QB ALA 63 - QD2 LEU 86 lone 0 44 - 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 52 100 - 52 - 4018=7, 4015/2.1=6...(24) HG LEU 118 - QD2 LEU 422 OK 15 100 - 15 - 3911/4.4=3, 3910/3.9=3...(6) HG LEU 118 - QD2 LEU 122 OK 14 100 - 14 - 3910/3.9=2, 3911/4.8=2...(6) HB3 ARG 103 - QD2 LEU 422 OK 12 83 - 14 - ~4007=2, 3.4/4008=2...(4) HB3 ARG 103 - QD2 LEU 122 OK 11 83 - 14 - ~4007=1, 3.4/4008=1...(4) HB3 ARG 103 - QD2 LEU 386 poor 7 58 - 13 - 1.8/3543=1, 3556=1 HB3 ARG 103 - QD2 LEU 86 poor 7 58 - 12 - 1.8/3543=1, 3556=1 HB2 LEU 65 - QD2 LEU 422 lone 6 97 - 6 - HB2 LEU 65 - QD2 LEU 122 lone 5 97 - 5 - QB ARG 46 - QD2 LEU 422 lone 5 96 - 5 - QB ARG 46 - QD2 LEU 122 lone 4 96 - 5 - HB2 ARG 74 - QD2 LEU 422 lone 4 92 - 5 - HB2 ARG 74 - QD2 LEU 122 lone 4 92 - 4 - HB2 LEU 65 - QD2 LEU 386 lone 4 73 - 5 - 3.1/8293=1 HB2 LEU 65 - QD2 LEU 86 lone 4 73 - 5 - 3.1/8293=1 HB3 GLN 101 - QD2 LEU 422 lone 3 93 - 4 - HB3 GLN 101 - QD2 LEU 122 lone 3 93 - 3 - HB3 PRO 112 - QD2 LEU 86 lone 2 42 - 4 - HB3 GLU 113 - QD2 LEU 422 lone 2 87 - 2 - HB3 PRO 112 - QD2 LEU 386 lone 2 42 - 4 - HB3 GLU 113 - QD2 LEU 122 lone 2 87 - 2 - HB2 LEU 93 - QD2 LEU 86 lone 1 76 - 2 - ~3264=1 HB2 LEU 93 - QD2 LEU 386 lone 1 76 - 2 - ~3264=1 HB VAL 104 - QD2 LEU 422 lone 1 60 - 2 - HB VAL 104 - QD2 LEU 122 lone 1 60 - 2 - HG LEU 122 - QD2 LEU 386 lone 1 78 - 1 - HG LEU 122 - QD2 LEU 86 lone 1 78 - 1 - HB3 GLU 125 - QD2 LEU 422 lone 1 100 - 1 - HB3 GLU 125 - QD2 LEU 122 lone 1 100 - 1 - HB2 LEU 93 - QD2 LEU 422 lone 1 99 - 1 - HB2 LEU 93 - QD2 LEU 122 lone 1 99 - 1 - HB3 PRO 112 - QD2 LEU 422 lone 1 63 - 1 - HB3 PRO 112 - QD2 LEU 122 lone 1 63 - 1 - HB3 GLU 81 - QD2 LEU 422 lone 1 100 - 1 - HB2 ARG 74 - QD2 LEU 386 lone 1 66 - 1 - HB2 ARG 74 - QD2 LEU 86 lone 1 66 - 1 - HB3 GLU 81 - QD2 LEU 122 lone 1 100 - 1 - HG LEU 118 - QD2 LEU 386 lone 1 78 - 1 - HG LEU 118 - QD2 LEU 86 lone 1 78 - 1 - QB ARG 46 - QD2 LEU 386 lone 1 71 - 1 - QB ARG 46 - QD2 LEU 86 lone 1 71 - 1 - HB3 GLN 101 - QD2 LEU 386 lone 1 68 - 1 - HB3 GLN 101 - QD2 LEU 86 lone 1 68 - 1 - HB VAL 104 - QD2 LEU 386 lone 0 40 - 1 - HB VAL 104 - QD2 LEU 86 lone 0 40 - 1 - HB3 GLU 113 - QD2 LEU 86 lone 0 62 - 1 - HB3 GLU 113 - QD2 LEU 386 lone 0 62 - 1 - HB3 GLU 125 - QD2 LEU 386 lone 0 78 - 0 - HB3 GLU 125 - QD2 LEU 86 lone 0 78 - 0 - HB3 GLU 81 - QD2 LEU 86 lone 0 78 - 0 - HB3 GLU 81 - QD2 LEU 386 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 = 0.94: HB2 LEU 122 + QD2 LEU 122 OK 82 96 - 85 - 3.1=75, 4014/2.1=15...(14) HB2 LEU 122 + QD2 LEU 422 OK 65 96 - 69 - 4014/2.1=12, 1.8/4010=8...(32) HG2 ARG 103 - QD2 LEU 422 poor 9 65 - 14 - ~4007=2, 2.5/4008=2...(4) HG2 ARG 103 - QD2 LEU 122 poor 9 65 - 13 - ~4007=2, 2.5/4008=2 QB ARG 66 - QD2 LEU 422 lone 8 100 - 8 - 4014/2.1=2, 3999/3.1=1 QB ARG 66 - QD2 LEU 122 lone 8 100 - 8 - 4014/2.1=1, 3999/3.1=1 HG2 ARG 103 - QD2 LEU 386 lone 4 44 - 9 - 2.5/4008=1, ~3061=1...(4) HG2 ARG 103 - QD2 LEU 86 lone 4 44 - 9 - 2.5/4008=1, ~3061=1, 3.0/3543=1 HG LEU 96 - QD2 LEU 422 lone 3 93 - 3 - HG LEU 96 - QD2 LEU 122 lone 3 93 - 3 - HB3 PRO 109 - QD2 LEU 86 lone 2 46 - 4 - ~3062=1 HB3 PRO 109 - QD2 LEU 386 lone 2 46 - 4 - ~3062=1 QB ARG 66 - QD2 LEU 86 lone 2 78 - 2 - QB ARG 66 - QD2 LEU 386 lone 2 78 - 2 - HB2 LEU 122 - QD2 LEU 386 lone 1 71 - 2 - HB2 LEU 122 - QD2 LEU 86 lone 1 71 - 2 - HG2 GLN 91 - QD2 LEU 422 lone 1 78 - 1 - HG2 GLN 91 - QD2 LEU 122 lone 1 78 - 1 - HB2 LYS 80 - QD2 LEU 386 lone 1 69 - 1 - HB2 LYS 80 - QD2 LEU 86 lone 1 69 - 1 - HB2 LYS 80 - QD2 LEU 422 lone 0 95 - 0 - HB2 LYS 80 - QD2 LEU 122 lone 0 95 - 0 - HB3 PRO 109 - QD2 LEU 422 lone 0 68 - 0 - HB3 PRO 109 - QD2 LEU 122 lone 0 68 - 0 - HG2 GLN 91 - QD2 LEU 86 lone 0 54 - 1 - HG2 GLN 91 - QD2 LEU 386 lone 0 54 - 1 - HG LEU 96 - QD2 LEU 86 lone 0 68 - 0 - HG LEU 96 - QD2 LEU 386 lone 0 68 - 0 - 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 94 100 - 94 - 3.1=88, 1.8/4014=18...(15) HB3 LEU 122 + QD1 LEU 422 OK 74 100 - 74 - 1.8/4014=14, 4010/2.1=8...(35) HG12 ILE 100 - QD1 LEU 422 OK 14 99 - 15 - 4010/2.1=2, 4016/2.1=2...(5) HG12 ILE 100 - QD1 LEU 122 OK 14 99 - 14 - 4010/2.1=2, 4016/2.1=1...(5) QG ARG 66 - QD1 LEU 422 poor 8 78 - 10 - 2.1/4014=2, 3998/3.1=1 QG ARG 66 - QD1 LEU 122 lone 7 78 - 9 - 2.1/4014=2, 3998/3.1=1 QG ARG 74 - QD1 LEU 422 lone 6 89 - 6 - QG ARG 74 - QD1 LEU 122 lone 5 89 - 6 - HB2 LEU 96 - QD1 LEU 422 lone 2 71 - 3 - HB2 LEU 96 - QD1 LEU 122 lone 2 71 - 3 - QB ALA 63 - QD1 LEU 422 lone 1 83 - 1 - QB ALA 63 - QD1 LEU 122 lone 1 83 - 1 - ?HB3 LEU 73 - QD1 LEU 422 lone 0 53 - 0 - ?HB3 LEU 73 - QD1 LEU 122 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=58, 1.8/4013=11...(12) HB2 LEU 122 + QD1 LEU 422 OK 51 85 - 60 - 1.8/4013=8, 4012/2.1=8...(30) QB ARG 66 - QD1 LEU 422 lone 7 99 - 7 - 4012/2.1=1 QB ARG 66 - QD1 LEU 122 lone 6 99 - 6 - HG LEU 96 - QD1 LEU 422 lone 3 99 - 3 - HG LEU 96 - QD1 LEU 122 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 422 lone 1 60 - 2 - HG2 GLN 91 - QD1 LEU 122 lone 1 60 - 2 - HB3 PRO 109 - QD1 LEU 422 lone 0 85 - 1 - HB3 PRO 109 - QD1 LEU 122 lone 0 85 - 0 - HB2 LYS 80 - QD1 LEU 422 lone 0 99 - 0 - HB2 LYS 80 - QD1 LEU 122 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...(25) HG LEU 118 - QD1 LEU 422 OK 11 98 - 12 - 3911/4.4=2, 3910/3.9=2...(4) HG LEU 118 - QD1 LEU 122 OK 11 98 - 11 - 3910/3.9=2, 3911/4.8=2...(4) HB3 ARG 103 - QD1 LEU 422 poor 8 65 - 13 - 3.4/4007=2, 3.8/3994=1 HB3 ARG 103 - QD1 LEU 122 poor 8 65 - 12 - 3.4/4007=2, 3.8/3994=1 HB2 LEU 65 - QD1 LEU 422 lone 4 100 - 4 - HB2 LEU 65 - QD1 LEU 122 lone 4 100 - 4 - QB ARG 46 - QD1 LEU 422 lone 3 85 - 4 - QB ARG 46 - QD1 LEU 122 lone 3 85 - 4 - HB3 GLN 101 - QD1 LEU 422 lone 3 99 - 3 - HB2 ARG 74 - QD1 LEU 422 lone 3 78 - 4 - HB3 GLN 101 - QD1 LEU 122 lone 3 99 - 3 - HB2 ARG 74 - QD1 LEU 122 lone 3 78 - 3 - HB VAL 104 - QD1 LEU 422 lone 2 78 - 2 - HB VAL 104 - QD1 LEU 122 lone 1 78 - 2 - HB3 GLU 125 - QD1 LEU 422 lone 1 99 - 1 - HB3 GLU 125 - QD1 LEU 122 lone 1 99 - 1 - HB3 GLU 113 - QD1 LEU 422 lone 1 71 - 1 - HB3 GLU 113 - QD1 LEU 122 lone 1 71 - 1 - HB2 LEU 93 - QD1 LEU 422 lone 1 95 - 1 - HB2 LEU 93 - QD1 LEU 122 lone 1 95 - 1 - HB3 GLU 81 - QD1 LEU 422 lone 0 100 - 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=12...(35) HG12 ILE 100 - HG LEU 422 OK 17 99 - 17 - 4013/2.1=3, 4010/2.1=2...(7) HG12 ILE 100 - HG LEU 122 OK 16 99 - 17 - 4013/2.1=2, 4010/2.1=2...(5) QG ARG 66 - HG LEU 422 poor 10 78 - 13 - 3998/3.0=2, 4010/2.1=1...(4) QG ARG 66 - HG LEU 122 poor 9 78 - 12 - 3998/3.0=1, 4010/2.1=1...(4) QG ARG 74 - HG LEU 422 lone 9 89 - 10 - 2661=1 QG ARG 74 - HG LEU 122 lone 8 89 - 9 - HB2 LEU 96 - HG LEU 422 lone 3 71 - 4 - HB2 LEU 96 - HG LEU 122 lone 3 71 - 4 - QB ALA 63 - HG LEU 422 lone 1 83 - 1 - QB ALA 63 - HG LEU 122 lone 1 83 - 1 - ?HB3 LEU 73 - HG LEU 422 lone 0 53 - 0 - ?HB3 LEU 73 - HG LEU 122 lone 0 53 - 0 - Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.19 A): 0 out of 10 assignments used, low quality = 0.33: HB3 LEU 118 - HG LEU 422 OK 19 76 - 25 - 3.0/4004=6, 4.0/3989=4...(10) HB3 LEU 118 - HG LEU 122 OK 18 76 - 24 - 3.0/4004=6, 4.0/3989=4...(10) QB ALA 102 - HG LEU 422 lone 5 100 - 5 - ~1586=1, 2.9/1214=1 QB ALA 102 - HG LEU 122 lone 5 100 - 5 - ~1586=1 QB ALA 42 - HG LEU 122 lone 4 100 - 4 - QB ALA 42 - HG LEU 422 lone 4 100 - 4 - 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 422 lone 0 71 - 1 - ?HB3 LEU 73 - HG LEU 122 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...(23) QD2 LEU 122 - HG LEU 422 OK 44 100 - 44 - 4011=6, 2.1/4015=5...(24) QD1 ILE 100 - HG LEU 422 lone 7 97 - 7 - QD1 ILE 100 - HG LEU 122 lone 7 97 - 7 - QQG VAL 104 - HG LEU 422 lone 5 100 - 5 - 3585/5.0=1 QQG VAL 104 - HG LEU 122 lone 4 100 - 4 - 3585/5.3=1 QD2 LEU 86 - HG LEU 422 lone 1 81 - 1 - QD2 LEU 86 - HG LEU 122 lone 1 81 - 1 - 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 0 100 - 0 - ?HB3 LEU 73 - HG LEU 122 lone 0 100 - 0 - 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 80 99 - 81 - 4013=16, 4014/1.8=15...(35) QD2 LEU 122 + HB3 LEU 422 OK 79 100 - 80 - 4010=15, 4012/1.8=12...(34) QD1 ILE 100 - HB3 LEU 422 OK 18 89 - 20 - 2722=3, 2.1/3473=2...(8) QD1 ILE 100 - HB3 LEU 122 OK 18 89 - 20 - 2722=3, 2.1/3473=2...(8) QQG VAL 104 - HB3 LEU 422 lone 8 98 - 8 - 3585/3.7=3 QQG VAL 104 - HB3 LEU 122 lone 8 98 - 8 - 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 422 lone 1 65 - 2 - QD2 LEU 86 - HB3 LEU 122 lone 1 65 - 2 - ?HB3 LEU 73 - HB3 LEU 422 lone 1 99 - 1 - ?HB3 LEU 73 - HB3 LEU 122 lone 1 99 - 1 - Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 4 out of 18 assignments used, quality = 0.95: QD1 LEU 122 + HA ARG 123 OK 54 99 - 54 - ~1884=6, ~1881=6, 933=5...(20) QD2 LEU 122 + HA ARG 123 OK 52 99 - 53 - 3992/3.0=7, ~1884=6...(19) QD1 LEU 122 + HA ARG 423 OK 51 99 - 52 - 1302/2.9=5, 933=5...(20) QD2 LEU 122 + HA ARG 423 OK 49 99 - 50 - 3992/2.9=7, 2.1/933=5...(19) QD1 ILE 100 - HA ARG 123 OK 34 100 - 34 - 2729/4.2=13, 3484=6...(10) QD1 ILE 100 - HA ARG 423 OK 33 100 - 33 - 2729/4.4=11, 3484=6...(10) QG2 VAL 77 - HA ARG 423 OK 15 97 - 16 - 1737/2.9=2, 1731/2.5=1...(4) QG2 VAL 77 - HA ARG 123 OK 15 97 - 15 - 1737/3.0=2, 1731/2.5=1 QG2 ILE 100 - HA ARG 123 OK 13 71 - 18 - 3.0/3484=4, 4039/2.5=3...(8) QG2 ILE 100 - HA ARG 423 OK 13 71 - 18 - 3.0/3484=4, 4039/2.5=3...(8) QD2 LEU 86 - HA ARG 423 lone 9 92 - 10 - 4039/2.5=1 QD2 LEU 86 - HA ARG 123 lone 9 92 - 10 - 4039/2.5=1 QG1 VAL 77 - HA ARG 423 poor 8 63 - 13 - ~1737=1, 4039/2.5=1...(5) QG1 VAL 77 - HA ARG 123 poor 8 63 - 12 - ~1737=1, 4039/2.5=1, ~8160=1 QQG VAL 104 - HA ARG 423 lone 6 100 - 6 - QQG VAL 104 - HA ARG 123 lone 6 100 - 6 - ?HB3 LEU 73 - HA ARG 423 lone 3 100 - 3 - ?HB3 LEU 73 - HA ARG 123 lone 3 100 - 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 - 48 - 1226=12, 2.5/4030=9...(15) HG3 ARG 103 - QD ARG 423 lone 5 98 - 5 - 1226=1 HB2 LEU 86 - QD ARG 423 lone 5 96 - 5 - HB2 LEU 86 - QD ARG 123 lone 5 96 - 5 - HG3 ARG 103 - QD ARG 123 lone 5 98 - 5 - 1226=1 HB2 ARG 108 - QD ARG 423 lone 2 97 - 2 - HB2 ARG 108 - QD ARG 123 lone 2 97 - 2 - QB LEU 84 - QD ARG 123 lone 1 100 - 1 - QB LEU 84 - QD ARG 423 lone 1 100 - 1 - HG2 ARG 70 - QD ARG 123 lone 1 99 - 1 - HG2 ARG 70 - QD ARG 423 lone 1 99 - 1 - HG2 ARG 78 - QD ARG 423 lone 0 90 - 0 - HG2 ARG 78 - QD ARG 123 lone 0 90 - 0 - HG LEU 89 - QD ARG 123 lone 0 81 - 0 - HG LEU 89 - QD ARG 423 lone 0 81 - 0 - HG3 PRO 109 - QD ARG 423 lone 0 100 - 0 - HG3 PRO 109 - QD ARG 123 lone 0 100 - 0 - HB2 LEU 62 - QD ARG 423 lone 0 100 - 0 - HB2 LEU 62 - QD ARG 123 lone 0 100 - 0 - QE MET 83 - QD ARG 123 lone 0 81 - 0 - HB2 LEU 45 - QD ARG 123 lone 0 100 - 0 - QE MET 83 - QD ARG 423 lone 0 81 - 0 - HB2 LEU 45 - QD ARG 423 lone 0 100 - 0 - QD LYS 80 - QD ARG 123 lone 0 97 - 0 - QD LYS 80 - QD ARG 423 lone 0 97 - 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 45 100 - 45 - 1228=10, 1.8/1226=9...(14) HB ILE 100 - QD ARG 123 OK 15 97 - 15 - 3.2/2729=7 HB ILE 100 - QD ARG 423 OK 14 97 - 14 - 3.2/2729=6 HB2 LEU 122 - QD ARG 423 OK 11 78 - 14 - 4.6/612=3, 3.0/1235=1...(5) HB2 LEU 122 - QD ARG 123 OK 11 78 - 14 - 4.6/612=4, 3.0/1235=1...(5) HG LEU 86 - QD ARG 423 lone 5 83 - 6 - 1228=1 HG LEU 86 - QD ARG 123 lone 5 83 - 6 - 1228=1 HG2 ARG 103 - QD ARG 423 lone 4 99 - 4 - 1228=1 HG2 ARG 103 - QD ARG 123 lone 4 99 - 4 - HG LEU 87 - QD ARG 423 lone 2 89 - 2 - HG LEU 87 - QD ARG 123 lone 2 89 - 2 - HG LEU 84 - QD ARG 123 lone 1 99 - 1 - HG LEU 84 - QD ARG 423 lone 1 99 - 1 - HG3 PRO 112 - QD ARG 423 lone 1 100 - 1 - HG3 PRO 112 - QD ARG 123 lone 1 100 - 1 - HB3 ARG 124 - QD ARG 423 lone 1 65 - 1 - HB3 ARG 124 - QD ARG 123 lone 1 65 - 1 - HG2 GLN 91 - QD ARG 123 lone 0 96 - 0 - HG2 GLN 91 - QD ARG 423 lone 0 96 - 0 - HB3 ARG 74 - QD ARG 423 lone 0 63 - 1 - HB3 ARG 74 - QD ARG 123 lone 0 63 - 1 - 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 63 100 - 63 - 4030=15, 2.5/1226=8...(26) QG PRO 75 - QD ARG 423 lone 4 93 - 4 - QG PRO 75 - QD ARG 123 lone 3 93 - 3 - HB2 ARG 103 - QD ARG 423 lone 3 76 - 4 - HB2 ARG 103 - QD ARG 123 lone 3 76 - 4 - HB VAL 104 - QD ARG 423 lone 2 99 - 2 - HB VAL 104 - QD ARG 123 lone 2 99 - 2 - QB ARG 70 - QD ARG 123 lone 1 99 - 1 - QB ARG 70 - QD ARG 423 lone 1 99 - 1 - QB GLU 76 - QD ARG 123 lone 1 87 - 1 - QB GLU 76 - QD ARG 423 lone 1 87 - 1 - HB2 LEU 65 - QD ARG 123 lone 1 68 - 1 - HB2 LEU 65 - QD ARG 423 lone 1 68 - 1 - HB3 GLN 101 - QD ARG 123 lone 1 78 - 1 - HB3 GLN 101 - QD ARG 423 lone 1 78 - 1 - HB3 PRO 98 - QD ARG 123 lone 0 90 - 1 - HB3 PRO 98 - QD ARG 423 lone 0 90 - 1 - HB2 PRO 109 - QD ARG 123 lone 0 87 - 0 - HB2 PRO 109 - QD ARG 423 lone 0 87 - 0 - HB3 PRO 126 - QD ARG 123 lone 0 98 - 0 - HB3 PRO 126 - QD ARG 423 lone 0 98 - 0 - HB2 GLU 53 - QD ARG 123 lone 0 100 - 0 - HB2 GLU 53 - QD ARG 423 lone 0 100 - 0 - HG LEU 93 - QD ARG 123 lone 0 73 - 0 - HG LEU 93 - QD ARG 423 lone 0 73 - 0 - QB GLN 82 - QD ARG 123 lone 0 68 - 0 - QB GLN 82 - QD ARG 423 lone 0 68 - 0 - Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.62 A): 2 out of 10 assignments used, quality = 0.51: QG2 VAL 119 + QD ARG 423 OK 30 99 - 31 - 1756=14, 2.1/4028=8...(6) QG2 VAL 119 + QD ARG 123 OK 30 99 - 31 - 1756=14, 2.1/4028=8...(6) QD2 LEU 87 - QD ARG 423 lone 2 76 - 2 - QD2 LEU 87 - QD ARG 123 lone 2 76 - 2 - HG LEU 65 - QD ARG 123 lone 1 100 - 1 - HG LEU 65 - QD ARG 423 lone 1 100 - 1 - ?HB3 LEU 73 - QD ARG 423 lone 1 100 - 1 - ?HB3 LEU 73 - QD ARG 123 lone 1 100 - 1 - QD2 LEU 68 - QD ARG 123 lone 1 98 - 1 - QD2 LEU 68 - QD ARG 423 lone 1 98 - 1 - Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 6 out of 14 assignments used, quality = 0.88: QD1 ILE 100 + QD ARG 123 OK 42 97 - 43 - 2729=23, 3484/4.2=3...(12) QD1 ILE 100 + QD ARG 423 OK 39 97 - 40 - 2729=20, 3484/4.4=3...(12) QD2 LEU 122 + QD ARG 123 OK 23 100 - 24 - 3992/5.2=4, 4039/2.2=3...(8) QD1 LEU 122 + QD ARG 123 OK 23 100 - 23 - 4039/2.2=3, 933/4.2=3...(8) QD2 LEU 122 + QD ARG 423 OK 23 100 - 24 - 3992/5.3=4, 4039/2.3=3...(8) QD1 LEU 122 + QD ARG 423 OK 23 100 - 23 - 4039/2.3=3, 933/4.4=3...(9) QD2 LEU 86 - QD ARG 423 lone 8 81 - 10 - 2.1/1228=2, 3.1/4022=1 QD2 LEU 86 - QD ARG 123 lone 8 81 - 10 - 2.1/1228=2, 3.1/4022=1 QG2 VAL 77 - QD ARG 423 lone 7 89 - 8 - 1731/2.3=1 QG2 VAL 77 - QD ARG 123 lone 7 89 - 8 - 1731/2.2=1 QQG VAL 104 - QD ARG 423 lone 4 100 - 4 - QQG VAL 104 - QD ARG 123 lone 4 100 - 4 - ?HB3 LEU 73 - QD ARG 423 lone 2 100 - 2 - ?HB3 LEU 73 - QD ARG 123 lone 2 100 - 2 - Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 2 out of 4 assignments used, quality = 0.63: HA ASP 120 + QD ARG 423 OK 40 98 - 41 - 4031/2.3=11, 4032/2.5=10...(11) HA ASP 120 + QD ARG 123 OK 39 98 - 40 - 4031/2.2=11, 4032/2.5=10...(11) HA GLU 125 - QD ARG 423 lone 6 89 - 7 - 4032/2.5=2, 4031/2.3=1 HA GLU 125 - QD ARG 123 lone 6 89 - 7 - 4032/2.5=2, 4031/2.2=1 Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 2 out of 24 assignments used, quality = 0.46: HB VAL 119 + QD ARG 123 OK 26 99 - 27 - 2.1/4025=17, 4.4/4042=7...(4) HB VAL 119 + QD ARG 423 OK 26 99 - 27 - 2.1/4025=17, 4.4/4042=7...(4) HG2 PRO 97 - QD ARG 123 lone 4 81 - 5 - 8117/2729=1, 3429/4040=1 HG2 PRO 97 - QD ARG 423 lone 4 81 - 5 - 8117/2729=1, 3429/4040=1 HG2 PRO 58 - QD ARG 123 lone 4 100 - 4 - 2179/4040=1 HG2 PRO 58 - QD ARG 423 lone 4 100 - 4 - 2179/4040=1 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 HB2 PRO 38 - QD ARG 123 lone 2 100 - 2 - HB2 PRO 38 - QD ARG 423 lone 2 100 - 2 - HG3 GLU 114 - QD ARG 423 lone 2 99 - 2 - HG3 GLU 114 - QD ARG 123 lone 2 99 - 2 - HG3 GLU 67 - QD ARG 423 lone 1 98 - 1 - HG3 GLU 67 - QD ARG 123 lone 1 98 - 1 - HB2 LEU 89 - QD ARG 123 lone 1 100 - 1 - HB2 LEU 89 - QD ARG 423 lone 1 100 - 1 - HG3 GLU 76 - QD ARG 123 lone 1 81 - 1 - HG3 GLU 76 - QD ARG 423 lone 1 81 - 1 - HG2 PRO 40 - QD ARG 123 lone 1 100 - 1 - HG2 PRO 40 - QD ARG 423 lone 1 100 - 1 - HB2 GLN 64 - QD ARG 123 lone 1 83 - 1 - HB2 GLN 64 - QD ARG 423 lone 1 83 - 1 - HG3 GLU 85 - QD ARG 423 lone 1 100 - 1 - HG3 GLU 85 - QD ARG 123 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 71 100 - 71 - 4024=16, 1226/2.5=9...(27) HB2 TRP 72 - QB ARG 423 lone 5 100 - 4 - HB2 TRP 72 - QB ARG 123 lone 4 100 - 4 - Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.73: HA ASP 120 + QB ARG 423 OK 49 100 - 49 - 4027/2.3=16, 4032/2.5=13...(7) HA ASP 120 + QB ARG 123 OK 48 100 - 48 - 4027/2.2=16, 4035/2.5=13...(7) HA GLU 125 - QB ARG 423 lone 6 60 - 10 - 4027/2.3=3, 4032/2.5=2...(4) HA GLU 125 - QB ARG 123 lone 6 60 - 10 - 4027/2.2=3, 4032/2.5=2...(4) Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.33 A): 2 out of 8 assignments used, quality = 0.76: HA ASP 120 + HG3 ARG 423 OK 52 100 - 52 - 4027/2.5=17, 4031/2.5=16...(7) HA ASP 120 + HG3 ARG 123 OK 50 100 - 50 - 4027/2.5=17, 4035/1.8=15...(6) HA GLU 125 - HG3 ARG 423 poor 8 76 - 10 - 4027/2.5=3, 4035/1.8=2...(5) HA GLU 125 - HG3 ARG 123 lone 8 76 - 10 - 4027/2.5=3, 4035/1.8=2...(5) HA ASP 120 - HG3 ARG 403 lone 2 98 - 2 - HA ASP 120 - HG3 ARG 103 lone 2 98 - 2 - HA GLU 125 - HG3 ARG 403 lone 1 72 - 1 - HA GLU 125 - HG3 ARG 103 lone 1 72 - 1 - Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 2 out of 28 assignments used, quality = 0.95: HA ARG 123 + HG3 ARG 123 OK 86 100 - 86 - 4.0=73, 1231/1.8=12...(11) HA ARG 123 + HG3 ARG 423 OK 68 100 - 68 - 1232=16, 1230/2.5=11...(18) HA LEU 122 - HG3 ARG 423 OK 18 87 - 21 - 3.6/4043=7, 3985/5.0=4...(5) HA LEU 122 - HG3 ARG 123 OK 17 87 - 19 - 3.6/4043=9, 1222/2.5=4...(4) HA ARG 123 - HG3 ARG 403 lone 6 98 - 6 - 1232=1 HA LEU 122 - HG3 ARG 403 lone 6 83 - 7 - 3.9/4036=1 HA ARG 123 - HG3 ARG 103 lone 6 98 - 6 - 1232=1 HA ALA 61 - HG3 ARG 423 lone 6 96 - 6 - HA LEU 122 - HG3 ARG 103 lone 6 83 - 7 - 3.9/4036=1 HA ALA 61 - HG3 ARG 123 lone 5 96 - 5 - HA ARG 108 - HG3 ARG 423 lone 4 95 - 5 - HA ARG 108 - HG3 ARG 123 lone 4 95 - 4 - HA PRO 75 - HG3 ARG 423 lone 3 81 - 4 - HA PRO 75 - HG3 ARG 123 lone 3 81 - 3 - HA GLN 107 - HG3 ARG 423 lone 2 100 - 2 - HA GLN 107 - HG3 ARG 123 lone 2 100 - 2 - HA ARG 108 - HG3 ARG 403 lone 2 91 - 2 - HA ARG 108 - HG3 ARG 103 lone 2 91 - 2 - HB2 SER 111 - HG3 ARG 423 lone 1 85 - 1 - HB2 SER 111 - HG3 ARG 123 lone 1 85 - 1 - HA PRO 75 - HG3 ARG 403 lone 1 76 - 2 - HA GLN 107 - HG3 ARG 103 lone 1 98 - 1 - HA PRO 75 - HG3 ARG 103 lone 1 76 - 1 - HA GLN 107 - HG3 ARG 403 lone 1 98 - 1 - HB2 SER 111 - HG3 ARG 403 lone 1 81 - 1 - HB2 SER 111 - HG3 ARG 103 lone 1 81 - 1 - HA ALA 61 - HG3 ARG 403 lone 1 92 - 1 - HA ALA 61 - HG3 ARG 103 lone 1 92 - 1 - 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 83 100 - 83 - 4.0=67, 1232/1.8=16...(10) HA ARG 123 + HG2 ARG 423 OK 65 100 - 65 - 1232/1.8=12, 1231=12...(18) HA LEU 122 - HG2 ARG 423 OK 18 87 - 21 - 3.6/4044=7, 3985/5.0=3...(6) HA LEU 122 - HG2 ARG 123 OK 17 87 - 20 - 3985/4.9=8, 1222/2.5=4...(5) HA LEU 122 - HG2 ARG 403 lone 6 80 - 8 - HA ARG 123 - HG2 ARG 403 lone 6 96 - 6 - 1232/1.8=1, 1231=1 HA PRO 75 - HG LEU 386 lone 6 67 - 9 - ~3264=3, 2693=2, 2694/2.1=1 HA LEU 122 - HG2 ARG 103 lone 6 80 - 7 - HA PRO 75 - HG LEU 86 lone 6 67 - 9 - ~3264=3, 2693=2, 2694/2.1=1 HA ARG 123 - HG2 ARG 103 lone 6 96 - 6 - 1232/1.8=1, 1231=1 HA ALA 61 - HG2 ARG 423 lone 5 96 - 5 - HA ARG 123 - HG LEU 386 lone 5 90 - 6 - HA ARG 123 - HG LEU 86 lone 5 90 - 5 - HA ALA 61 - HG2 ARG 123 lone 5 96 - 5 - HA PRO 75 - HG2 ARG 423 lone 4 81 - 5 - HA ARG 108 - HG2 ARG 423 lone 4 95 - 4 - HA ARG 108 - HG LEU 386 lone 4 81 - 4 - HA ARG 108 - HG LEU 86 lone 4 81 - 4 - HA PRO 75 - HG2 ARG 123 lone 3 81 - 4 - HA ARG 108 - HG2 ARG 123 lone 3 95 - 3 - HA GLN 107 - HG2 ARG 423 lone 2 100 - 2 - HA GLN 107 - HG2 ARG 123 lone 2 100 - 2 - HA GLN 107 - HG LEU 86 lone 2 90 - 2 - HA GLN 107 - HG LEU 386 lone 2 90 - 2 - HA LEU 122 - HG LEU 386 lone 1 73 - 2 - HA LEU 122 - HG LEU 86 lone 1 73 - 2 - HA PRO 75 - HG2 ARG 403 lone 1 74 - 2 - HA ARG 108 - HG2 ARG 403 lone 1 89 - 1 - HA PRO 75 - HG2 ARG 103 lone 1 74 - 2 - HA ARG 108 - HG2 ARG 103 lone 1 89 - 1 - HB2 SER 111 - HG2 ARG 423 lone 1 85 - 1 - HB2 SER 111 - HG2 ARG 123 lone 1 85 - 1 - HB2 SER 111 - HG2 ARG 403 lone 1 78 - 1 - HB2 SER 111 - HG2 ARG 103 lone 1 78 - 1 - HA GLN 107 - HG2 ARG 103 lone 1 97 - 1 - HA GLN 107 - HG2 ARG 403 lone 1 97 - 1 - HB2 SER 111 - HG LEU 386 lone 1 71 - 1 - HB2 SER 111 - HG LEU 86 lone 1 71 - 1 - 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): 2 out of 12 assignments used, quality = 0.75: HA ASP 120 + HG2 ARG 423 OK 51 100 - 51 - 4032/1.8=16, 4031/2.5=16...(7) HA ASP 120 + HG2 ARG 123 OK 50 100 - 50 - 4027/2.5=16, 4031/2.5=16...(7) HA GLU 125 - HG2 ARG 423 poor 7 60 - 11 - 4027/2.5=3, 4032/1.8=3...(5) HA GLU 125 - HG2 ARG 123 poor 6 60 - 10 - 4027/2.5=3, 4032/1.8=2...(5) HA ASP 120 - HG2 ARG 403 lone 2 96 - 2 - HA ASP 120 - HG2 ARG 103 lone 2 96 - 2 - HA ASP 120 - HG LEU 386 lone 1 90 - 1 - HA ASP 120 - HG LEU 86 lone 1 90 - 1 - HA GLU 125 - HG2 ARG 403 lone 1 54 - 2 - HA GLU 125 - HG2 ARG 103 lone 1 54 - 2 - HA GLU 125 - HG LEU 386 lone 1 49 - 1 - HA GLU 125 - HG LEU 86 lone 1 49 - 1 - Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 10 out of 36 assignments used, quality = 0.91: QD1 ILE 100 + HG3 ARG 123 OK 25 100 - 25 - 2729/2.5=11, 4039/2.5=3...(6) QD1 ILE 100 + HG3 ARG 423 OK 24 100 - 24 - 2729/2.5=10, 4039/2.5=2...(6) QD1 ILE 100 + HG3 ARG 403 OK 23 97 - 24 - 2728/2.5=3, 4.2/3549=3...(11) QQG VAL 104 + HG3 ARG 103 OK 22 98 - 23 - 4.9/3544=5, ~3569=4...(10) QD1 ILE 100 + HG3 ARG 103 OK 21 97 - 22 - 2728/2.5=3, 4.2/3549=3...(11) QD1 LEU 122 + HG3 ARG 403 OK 21 97 - 22 - 4007/2.5=6, 3994/4.9=2...(6) QD1 LEU 122 + HG3 ARG 103 OK 20 97 - 20 - 4007/2.5=6, 3994/5.0=2...(6) QG2 ILE 100 + HG3 ARG 403 OK 19 67 - 29 - 3.2/3549=4, 3543/2.9=2...(14) QQG VAL 104 + HG3 ARG 403 OK 18 98 - 19 - 3578/3.9=3, 4.9/3544=2...(10) QG2 ILE 100 + HG3 ARG 103 OK 18 67 - 28 - 3.2/3549=4, 3546/2.5=2...(13) QD2 LEU 122 - HG3 ARG 403 OK 18 96 - 19 - ~4007=4, 4008/2.5=3...(5) QD2 LEU 122 - HG3 ARG 423 OK 17 99 - 18 - 3992/5.0=2, 4039/2.5=2...(9) QD1 LEU 122 - HG3 ARG 423 OK 17 99 - 17 - 4039/2.5=3, 4026/2.5=2...(9) QD2 LEU 122 - HG3 ARG 103 OK 17 96 - 17 - ~4007=3, 4008/2.5=3...(5) QD1 LEU 122 - HG3 ARG 123 OK 16 99 - 16 - 4039/2.5=3, 4026/2.5=2...(8) QD2 LEU 122 - HG3 ARG 123 OK 16 99 - 16 - 4039/2.5=3, 3992/4.9=2...(8) QD2 LEU 86 - HG3 ARG 403 OK 15 88 - 17 - 4008/2.5=2, ~3061=2...(8) QD2 LEU 86 - HG3 ARG 103 OK 14 88 - 16 - 4008/2.5=2, ~3061=2...(8) QG2 ILE 100 - HG3 ARG 123 OK 14 71 - 20 - ~2729=5, 4039/2.5=2...(8) QG2 ILE 100 - HG3 ARG 423 OK 13 71 - 19 - ~2729=4, 4039/2.5=2...(6) QD2 LEU 86 - HG3 ARG 423 lone 7 92 - 8 - QD2 LEU 86 - HG3 ARG 123 lone 7 92 - 7 - QG2 VAL 77 - HG3 ARG 423 lone 7 97 - 7 - 1730=1 QG2 VAL 77 - HG3 ARG 123 lone 6 97 - 6 - 1730=1 QG2 VAL 77 - HG3 ARG 403 lone 5 93 - 6 - 1730=1 QG2 VAL 77 - HG3 ARG 103 lone 5 93 - 5 - QG1 VAL 77 - HG3 ARG 423 lone 3 63 - 5 - QG1 VAL 77 - HG3 ARG 123 lone 3 63 - 5 - QQG VAL 104 - HG3 ARG 423 lone 3 100 - 3 - QG1 VAL 77 - HG3 ARG 403 lone 3 59 - 5 - QQG VAL 104 - HG3 ARG 123 lone 3 100 - 3 - QG1 VAL 77 - HG3 ARG 103 lone 3 59 - 4 - ?HB3 LEU 73 - HG3 ARG 423 lone 2 100 - 2 - ?HB3 LEU 73 - HG3 ARG 123 lone 1 100 - 1 - ?HB3 LEU 73 - HG3 ARG 403 lone 1 97 - 1 - ?HB3 LEU 73 - HG3 ARG 103 lone 1 97 - 1 - 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 27 100 - 27 - 2.5/1226=5, 1228/2.5=4...(12) HB ILE 100 - HG3 ARG 403 OK 14 93 - 15 - 3.0/3549=2, 448/2.9=2 HB ILE 100 - HG3 ARG 103 OK 13 93 - 14 - 3.0/3549=2, 448/3.0=1 HG2 ARG 103 - HG3 ARG 403 OK 11 96 - 12 - 448/2.9=2, 2.5/3550=2...(4) HB ILE 100 - HG3 ARG 123 lone 10 97 - 10 - ~2729=2, 4023/2.5=1 HB ILE 100 - HG3 ARG 423 lone 9 97 - 10 - ~2729=1, 4023/2.5=1 HB2 LEU 122 - HG3 ARG 423 lone 7 78 - 9 - 4.6/4043=2, 1884/5.0=1 HG LEU 86 - HG3 ARG 403 lone 7 78 - 9 - HB2 LEU 122 - HG3 ARG 123 lone 7 78 - 9 - 4.6/4043=2 HG LEU 86 - HG3 ARG 103 lone 6 78 - 8 - HB2 LEU 122 - HG3 ARG 403 lone 5 74 - 7 - ~4007=1 HB2 LEU 122 - HG3 ARG 103 lone 5 74 - 7 - HG LEU 86 - HG3 ARG 423 lone 3 83 - 4 - HG LEU 86 - HG3 ARG 123 lone 3 83 - 4 - 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 2 98 - 2 - HG2 ARG 103 - HG3 ARG 123 lone 2 99 - 2 - HG LEU 87 - HG3 ARG 423 lone 1 89 - 2 - HB3 ARG 124 - HG3 ARG 423 lone 1 65 - 2 - 1338/4.9=1 HG LEU 87 - HG3 ARG 123 lone 1 89 - 1 - HG LEU 84 - HG3 ARG 423 lone 1 99 - 1 - HG3 PRO 112 - HG3 ARG 403 lone 1 98 - 1 - HG3 PRO 112 - HG3 ARG 103 lone 1 98 - 1 - HG LEU 84 - HG3 ARG 123 lone 1 99 - 1 - HG LEU 87 - HG3 ARG 403 lone 1 84 - 1 - HG LEU 87 - HG3 ARG 103 lone 1 84 - 1 - HG3 PRO 112 - HG3 ARG 423 lone 1 100 - 1 - HB3 ARG 74 - HG3 ARG 423 lone 1 63 - 1 - HG3 PRO 112 - HG3 ARG 123 lone 1 100 - 0 - HG LEU 84 - HG3 ARG 403 lone 0 96 - 0 - HB3 ARG 124 - HG3 ARG 123 lone 0 65 - 1 - HG LEU 84 - HG3 ARG 103 lone 0 96 - 0 - HG2 GLN 91 - HG3 ARG 403 lone 0 92 - 0 - HG2 GLN 91 - HG3 ARG 103 lone 0 92 - 0 - HB3 ARG 74 - HG3 ARG 123 lone 0 63 - 1 - HG2 GLN 91 - HG3 ARG 423 lone 0 96 - 0 - HG2 GLN 91 - HG3 ARG 123 lone 0 96 - 0 - HB3 ARG 74 - HG3 ARG 403 lone 0 59 - 0 - HB3 ARG 74 - HG3 ARG 103 lone 0 59 - 0 - HB3 ARG 124 - HG3 ARG 403 lone 0 61 - 0 - HB3 ARG 124 - HG3 ARG 103 lone 0 61 - 0 - Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 6 out of 42 assignments used, quality = 0.92: QD2 LEU 86 + HG LEU 86 OK 67 67 - 100 - 2.1=100 QD2 LEU 86 + HG LEU 386 OK 38 67 - 56 - 2.1/829=7, 3050=5...(24) QD1 ILE 100 + HG2 ARG 123 OK 24 97 - 25 - 2729/2.5=9, 631=3...(8) QD1 ILE 100 + HG2 ARG 423 OK 23 97 - 24 - 2729/2.5=8, 631=3...(9) QD1 ILE 100 + HG2 ARG 403 OK 21 91 - 23 - 2728/2.5=3, 631=2...(10) QD1 ILE 100 + HG2 ARG 103 OK 20 91 - 22 - 2728/2.5=3, 631=2...(9) QQG VAL 104 - HG2 ARG 103 OK 19 96 - 20 - 3578/3.9=4, ~3569=3...(10) QD1 LEU 122 - HG2 ARG 403 OK 18 97 - 19 - 4007/2.5=5, 3994/4.9=2...(5) QD1 LEU 122 - HG2 ARG 103 OK 17 97 - 17 - 4007/2.5=5, 3994/5.0=2...(5) QD2 LEU 122 - HG2 ARG 403 OK 16 97 - 16 - ~4007=3, 4008/2.5=3...(4) QD2 LEU 122 - HG2 ARG 423 OK 15 100 - 15 - 3992/5.0=2, 4026/2.5=2...(7) QQG VAL 104 - HG2 ARG 403 OK 15 96 - 16 - 3578/3.9=2, 3583/4.9=2...(10) QD1 LEU 122 - HG2 ARG 423 OK 15 100 - 15 - 4039/2.5=2, 4026/2.5=2...(7) QD2 LEU 122 - HG2 ARG 103 OK 15 97 - 15 - ~4007=3, 4008/2.5=2...(4) QD2 LEU 122 - HG2 ARG 123 OK 14 100 - 15 - 3992/4.9=2, 4026/2.5=2...(7) QD1 LEU 122 - HG2 ARG 123 OK 14 100 - 14 - 4039/2.5=2, 4026/2.5=2...(7) QD2 LEU 86 - HG2 ARG 403 OK 11 74 - 15 - 4008/2.5=2, ~3061=1...(8) QD2 LEU 86 - HG2 ARG 103 OK 11 74 - 14 - 4008/2.5=2, ~3061=1...(8) QD2 LEU 86 - HG2 ARG 423 lone 6 81 - 7 - QD1 ILE 100 - HG LEU 86 lone 6 84 - 7 - QD1 ILE 100 - HG LEU 386 lone 6 84 - 7 - QD2 LEU 86 - HG2 ARG 123 lone 6 81 - 7 - QG2 VAL 77 - HG2 ARG 423 lone 5 89 - 5 - QG2 VAL 77 - HG LEU 386 lone 4 75 - 6 - 1736/4.3=1 QG2 VAL 77 - HG LEU 86 lone 4 75 - 6 - 1736/4.3=1 QG2 VAL 77 - HG2 ARG 123 lone 4 89 - 5 - QG2 VAL 77 - HG2 ARG 403 lone 3 82 - 4 - QG2 VAL 77 - HG2 ARG 103 lone 3 82 - 4 - QQG VAL 104 - HG2 ARG 423 lone 3 100 - 3 - QQG VAL 104 - HG LEU 386 lone 3 90 - 3 - QQG VAL 104 - HG LEU 86 lone 3 90 - 3 - QQG VAL 104 - HG2 ARG 123 lone 2 100 - 2 - QD1 LEU 122 - HG LEU 386 lone 2 90 - 2 - QD1 LEU 122 - HG LEU 86 lone 2 90 - 2 - QD2 LEU 122 - HG LEU 386 lone 2 90 - 2 - QD2 LEU 122 - HG LEU 86 lone 2 90 - 2 - ?HB3 LEU 73 - HG2 ARG 423 lone 2 100 - 1 - ?HB3 LEU 73 - HG2 ARG 123 lone 1 100 - 1 - ?HB3 LEU 73 - HG2 ARG 403 lone 1 95 - 1 - ?HB3 LEU 73 - HG LEU 386 lone 1 89 - 1 - ?HB3 LEU 73 - HG2 ARG 103 lone 1 95 - 1 - ?HB3 LEU 73 - HG LEU 86 lone 1 89 - 1 - Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.34 A): 8 out of 22 assignments used, quality = 0.90: QD1 LEU 122 + QB ARG 123 OK 28 87 - 32 - 933/2.5=3, ~1884=3...(18) QD1 LEU 122 + QB ARG 423 OK 26 87 - 31 - 1302/3.3=3, 933/2.5=3...(16) QD2 LEU 122 + QB ARG 123 OK 26 85 - 31 - 3992/3.4=3, 934/2.5=3...(16) QD1 ILE 100 + QB ARG 123 OK 26 99 - 27 - 2729/2.2=12, 3484/2.5=3...(6) QD1 ILE 100 + QB ARG 423 OK 25 99 - 25 - 2729/2.3=11, 3484/2.5=3...(7) QD2 LEU 122 + QB ARG 423 OK 25 85 - 30 - 3992/3.3=3, 934/2.5=3...(15) QG2 ILE 100 + QB ARG 123 OK 21 95 - 23 - ~2729=5, ~4026=2...(7) QG2 ILE 100 + QB ARG 423 OK 20 95 - 22 - ~2729=5, ~4026=2...(7) QG2 VAL 77 - QB ARG 423 lone 9 100 - 9 - 1737/3.3=1, 1731=1 QG2 VAL 77 - QB ARG 123 lone 9 100 - 9 - 1737/3.4=1, 1731=1 QD2 LEU 86 - QB ARG 423 lone 8 100 - 8 - QD2 LEU 86 - QB ARG 123 lone 8 100 - 8 - QG1 VAL 77 - QB ARG 423 lone 8 90 - 9 - 3146=1 QG1 VAL 77 - QB ARG 123 lone 8 90 - 8 - 3146=1 QQG VAL 104 - QB ARG 423 lone 4 92 - 4 - QQG VAL 104 - QB ARG 123 lone 4 92 - 4 - ?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 423 lone 1 83 - 1 - QG1 VAL 88 - QB ARG 123 lone 1 83 - 1 - QD2 LEU 118 - QB ARG 423 lone 1 63 - 1 - QD2 LEU 118 - QB ARG 123 lone 1 63 - 1 - Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 0 out of 2 assignments used, low quality = 0.32: QE TYR 52 - QD ARG 423 OK 18 99 - 18 - 3485/2729=5, 3974/4025=4...(4) QE TYR 52 - QD ARG 123 OK 18 99 - 18 - 3485/2729=4, 3485/2729=4...(4) Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 2 out of 8 assignments used, quality = 0.88: H ARG 123 + QD ARG 123 OK 69 76 - 91 - 5.2=73, 4043/2.5=17...(15) H ARG 123 + QD ARG 423 OK 61 76 - 81 - 612=16, 3.4/4030=16...(18) H LEU 118 - QD ARG 423 lone 7 99 - 7 - 4043/2.5=1 H LEU 118 - QD ARG 123 lone 7 99 - 6 - H GLU 114 - QD ARG 423 lone 5 100 - 5 - H GLU 114 - QD ARG 123 lone 4 100 - 4 - H GLN 82 - QD ARG 123 lone 1 78 - 1 - H GLN 82 - QD ARG 423 lone 1 78 - 1 - Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.34 A): 2 out of 6 assignments used, quality = 0.84: H ASP 120 + QD ARG 423 OK 61 100 - 61 - 3.0/4027=20, 4.1/4025=17...(7) H ASP 120 + QD ARG 123 OK 60 100 - 61 - 3.0/4027=20, 4.1/4025=17...(7) H ALA 55 - QD ARG 123 lone 5 97 - 5 - 4.3/4028=1, 810/2.5=1 H ALA 55 - QD ARG 423 lone 5 97 - 5 - 4.3/4028=1, 810/2.5=1 H ARG 48 - QD ARG 123 lone 2 81 - 2 - H ARG 48 - QD ARG 423 lone 2 81 - 2 - Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.02 A): 2 out of 12 assignments used, quality = 0.91: H ARG 123 + HG3 ARG 123 OK 74 92 - 81 - 4.9=55, 3.0/1232=15...(12) H ARG 123 + HG3 ARG 423 OK 64 92 - 70 - 4044/1.8=13, 4048/2.5=13...(18) H LEU 118 - HG3 ARG 403 lone 7 89 - 7 - 3.0/3544=1, 4044/1.8=1 H LEU 118 - HG3 ARG 103 lone 6 89 - 7 - 3.0/3544=1, 4044/1.8=1 H ARG 123 - HG3 ARG 403 lone 6 88 - 6 - 3565/1.8=1, 3.0/1232=1 H ARG 123 - HG3 ARG 103 lone 5 88 - 6 - 3565/1.8=1, 3.0/1232=1 H LEU 118 - HG3 ARG 423 lone 5 93 - 5 - 4041/2.5=1 H LEU 118 - HG3 ARG 123 lone 4 93 - 4 - 4041/2.5=1 H GLU 114 - HG3 ARG 423 lone 3 97 - 3 - H GLU 114 - HG3 ARG 123 lone 3 97 - 3 - H GLU 114 - HG3 ARG 403 lone 1 94 - 1 - H GLU 114 - HG3 ARG 103 lone 1 94 - 1 - Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 2 out of 18 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 73 92 - 79 - 4.9=52, 4043/1.8=15...(11) H ARG 123 + HG2 ARG 423 OK 65 92 - 72 - 4043/1.8=13, 4048/2.5=12...(20) H ARG 123 - HG2 ARG 403 lone 6 86 - 7 - 4043/1.8=1 H LEU 118 - HG2 ARG 403 lone 6 87 - 7 - 4043/1.8=1 H ARG 123 - HG2 ARG 103 lone 6 86 - 7 - 4043/1.8=1 H LEU 118 - HG2 ARG 103 lone 5 87 - 6 - 4043/1.8=1 H LEU 118 - HG2 ARG 423 lone 4 93 - 5 - 4041/2.5=1 H ARG 123 - HG LEU 386 lone 4 78 - 5 - H ARG 123 - HG LEU 86 lone 4 78 - 5 - H LEU 118 - HG2 ARG 123 lone 4 93 - 4 - 4041/2.5=1 H GLU 114 - HG2 ARG 423 lone 3 97 - 3 - H GLU 114 - HG2 ARG 123 lone 3 97 - 3 - H LEU 118 - HG LEU 386 lone 2 80 - 3 - H LEU 118 - HG LEU 86 lone 2 80 - 3 - H GLU 114 - HG LEU 86 lone 2 85 - 2 - H GLU 114 - HG LEU 386 lone 2 85 - 2 - H GLU 114 - HG2 ARG 403 lone 1 92 - 1 - H GLU 114 - HG2 ARG 103 lone 1 92 - 1 - 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 - 3.0=100 H ARG 123 + HA ARG 423 OK 62 100 - 63 - 4048/2.5=11, 3.4/1230=9...(19) H ALA 61 - HA ARG 423 lone 8 95 - 8 - 873=1, 4048/2.5=1 H ALA 61 - HA ARG 123 lone 7 95 - 7 - 873=1, 4048/2.5=1 H VAL 77 - HA ARG 423 lone 4 81 - 5 - H VAL 77 - HA ARG 123 lone 4 81 - 5 - H GLU 114 - HA ARG 423 lone 2 65 - 3 - H GLU 114 - HA ARG 123 lone 2 65 - 3 - H GLY 94 - HA ARG 123 lone 0 65 - 1 - H GLY 94 - HA ARG 423 lone 0 65 - 1 - Peak 4047 from c13no.peaks (8.01, 4.33, 57.00 ppm; 4.11 A): 1 out of 10 assignments used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 - 100 - 3.6=100 H ARG 124 - HA ARG 423 OK 31 97 - 33 - 591/2.9=11, 4.0/1230=9...(5) H ARG 108 - HA ARG 423 OK 11 100 - 11 - 609/2.9=2, 498=2 H ARG 108 - HA ARG 123 OK 11 100 - 11 - 609/3.0=2, 498=1 H ARG 78 - HA ARG 423 lone 6 92 - 6 - 609/2.9=2 H ARG 78 - HA ARG 123 lone 5 92 - 6 - 609/3.0=2 H LEU 73 - HA ARG 423 lone 3 83 - 4 - H LEU 73 - HA ARG 123 lone 3 83 - 3 - H CYS 49 - HA ARG 423 lone 1 90 - 1 - H CYS 49 - HA ARG 123 lone 1 90 - 1 - 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 66 99 - 66 - 1300=10, 3.0/1230=9...(23) H ALA 61 - QB ARG 423 lone 6 81 - 7 - 2.9/8142=1, 4046/2.5=1 H ALA 61 - QB ARG 123 lone 6 81 - 7 - 2.9/8142=1 H LEU 118 - QB ARG 423 lone 3 76 - 4 - H LEU 118 - QB ARG 123 lone 2 76 - 3 - H GLU 114 - QB ARG 423 lone 2 85 - 3 - H VAL 77 - QB ARG 423 lone 2 60 - 4 - H VAL 77 - QB ARG 123 lone 2 60 - 4 - H GLU 114 - QB ARG 123 lone 2 85 - 2 - 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 - 3.1=100 QD ARG 124 + HB3 ARG 424 OK 81 99 - 81 - 4051/1.8=18, 4052=16...(20) HA LEU 73 - HB3 ARG 424 lone 6 99 - 6 - HA LEU 73 - HB3 ARG 124 lone 6 99 - 6 - HD3 PRO 97 - HB3 ARG 424 lone 4 98 - 4 - 3.0/3393=1 HD3 PRO 97 - HB3 ARG 124 lone 4 98 - 4 - 3.0/3393=1 QD ARG 103 - HB3 ARG 424 lone 2 89 - 2 - QD ARG 103 - HB3 ARG 124 lone 2 89 - 2 - HD2 ARG 70 - HB3 ARG 124 lone 1 100 - 1 - HD2 ARG 70 - HB3 ARG 424 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 = 0.90: HB2 ARG 124 + QD ARG 124 OK 79 99 - 80 - 3.1=73, 1.8/4052=15...(5) HB2 ARG 124 + QD ARG 424 OK 53 99 - 53 - 577/2.1=11, 1.8/4052=10...(20) HG LEU 96 - QD ARG 424 lone 2 89 - 2 - HG LEU 96 - QD ARG 124 lone 2 89 - 2 - HB3 PRO 112 - QD ARG 424 lone 1 89 - 1 - HB3 PRO 112 - QD ARG 124 lone 1 89 - 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 424 lone 1 71 - 1 - QB ALA 61 - QD ARG 424 lone 1 100 - 1 - QB ALA 61 - 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 = 0.95: HB3 ARG 124 + QD ARG 124 OK 87 100 - 87 - 3.1=82, 1.8/4051=19...(6) HB3 ARG 124 + QD ARG 424 OK 59 100 - 59 - 1.8/4051=13, 4054/2.1=10...(20) HB3 ARG 74 - QD ARG 424 lone 5 100 - 5 - HB3 ARG 74 - QD ARG 124 lone 5 100 - 5 - QE MET 83 - QD ARG 424 lone 4 68 - 6 - 1643/4.4=2, 1641=1 QE MET 83 - QD ARG 124 lone 4 68 - 6 - 1643/4.3=2, 1641=1 HB ILE 100 - QD ARG 424 lone 2 92 - 2 - HB ILE 100 - QD ARG 124 lone 2 92 - 2 - HG LEU 86 - QD ARG 424 lone 1 99 - 1 - HG LEU 86 - QD ARG 124 lone 1 99 - 1 - HG3 PRO 112 - QD ARG 424 lone 1 78 - 1 - HG3 PRO 112 - QD ARG 124 lone 1 78 - 1 - HG LEU 87 - QD ARG 424 lone 1 98 - 1 - HG2 ARG 123 - QD ARG 424 lone 1 78 - 1 - HG LEU 87 - QD ARG 124 lone 1 98 - 1 - HG2 ARG 123 - QD ARG 124 lone 1 78 - 1 - HG LEU 84 - QD ARG 424 lone 1 85 - 1 - HG LEU 84 - QD ARG 124 lone 1 85 - 1 - HB3 GLU 41 - QD ARG 424 lone 1 100 - 1 - HB3 GLU 41 - QD ARG 124 lone 1 100 - 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 50 100 - 51 - 2.5/4051=9, 2.5/4052=8...(20) HB3 MET 83 - QD ARG 424 lone 3 87 - 4 - HB3 MET 83 - QD ARG 124 lone 3 87 - 4 - HB2 ARG 78 - QD ARG 424 lone 1 81 - 2 - HB2 ARG 78 - QD ARG 124 lone 1 81 - 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 424 lone 1 99 - 1 - HB3 LEU 87 - QD ARG 124 lone 1 99 - 1 - HB3 ARG 108 - QD ARG 424 lone 0 63 - 1 - HB3 ARG 108 - QD ARG 124 lone 0 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 60 100 - 61 - 1.8/577=12, 4052/2.1=9...(24) QE MET 83 - QG ARG 424 lone 5 68 - 7 - 1643/3.3=3 HB3 ARG 74 - QG ARG 424 lone 5 100 - 5 - QE MET 83 - QG ARG 124 lone 5 68 - 7 - 1643/3.4=3 HB3 ARG 74 - QG ARG 124 lone 5 100 - 5 - HB ILE 100 - QG ARG 424 lone 2 92 - 2 - HB ILE 100 - QG ARG 124 lone 2 92 - 2 - HG2 ARG 123 - QG ARG 424 lone 1 78 - 2 - HG2 ARG 123 - QG ARG 124 lone 1 78 - 2 - HG3 PRO 112 - QG ARG 424 lone 1 78 - 2 - HG3 PRO 112 - QG ARG 124 lone 1 78 - 2 - HG LEU 86 - QG ARG 424 lone 1 99 - 1 - HG LEU 86 - QG ARG 124 lone 1 99 - 1 - HG LEU 87 - QG ARG 424 lone 1 98 - 1 - HG LEU 87 - QG ARG 124 lone 1 98 - 1 - HG LEU 84 - QG ARG 424 lone 1 85 - 1 - HG LEU 84 - QG ARG 124 lone 1 85 - 1 - HB3 GLU 41 - QG ARG 424 lone 1 100 - 1 - HB3 GLU 41 - QG ARG 124 lone 1 100 - 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 70 99 - 70 - 577=17, 4051/2.1=12...(24) HG LEU 96 - QG ARG 424 lone 2 89 - 2 - HG LEU 96 - QG ARG 124 lone 2 89 - 2 - HB3 PRO 112 - QG ARG 424 lone 2 89 - 2 - HB3 PRO 112 - QG ARG 124 lone 2 89 - 2 - HB3 ARG 103 - QG ARG 424 lone 1 71 - 1 - 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 - QB ALA 61 - QG ARG 424 lone 1 100 - 1 - QB ALA 61 - 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 = 0.98: H ARG 124 + HA ARG 124 OK 96 96 - 100 - 3.0=100 H ARG 124 + HA ARG 424 OK 65 96 - 68 - 4.0/572=10, 4.0/1242=9...(17) H LEU 73 - HA ARG 424 lone 7 100 - 7 - H LEU 73 - HA ARG 124 lone 7 100 - 7 - H ARG 108 - HA ARG 424 lone 2 65 - 3 - H ARG 108 - HA ARG 124 lone 2 65 - 3 - H VAL 104 - HA ARG 424 lone 1 73 - 1 - H VAL 104 - HA ARG 124 lone 1 73 - 1 - H GLU 41 - HA ARG 424 lone 1 65 - 1 - H GLU 41 - HA ARG 124 lone 1 65 - 1 - H ARG 70 - HA ARG 424 lone 1 63 - 1 - H ARG 70 - HA ARG 124 lone 1 63 - 1 - H GLY 121 - HA ARG 424 lone 0 73 - 1 - H GLY 121 - HA ARG 124 lone 0 73 - 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 69 100 - 70 - 3.0/572=14, 1339/2.5=12...(13) H ARG 78 - HB2 ARG 424 poor 9 57 - 16 - 299/3.0=10, 589/4.7=2...(4) H ARG 78 - HB2 ARG 124 poor 9 57 - 15 - 299/3.0=10, 589/4.3=2...(4) H LEU 73 - HB2 ARG 424 lone 5 100 - 5 - 4056/3.0=1, 4059/1.8=1 H LEU 73 - HB2 ARG 124 lone 5 100 - 5 - 4056/3.0=1, 4059/1.8=1 H LEU 73 - HB3 ARG 403 lone 4 45 - 10 - 315/4.1=2, 3569/1.8=2...(4) H LEU 73 - HB3 ARG 103 lone 4 45 - 9 - 315/3.8=2, 3569/1.8=1...(4) H ARG 108 - HB2 ARG 124 lone 3 83 - 3 - H ARG 108 - HB2 ARG 424 lone 3 83 - 3 - H ARG 124 - HB3 ARG 403 lone 2 45 - 4 - H ARG 124 - HB3 ARG 103 lone 2 45 - 3 - H ARG 108 - HB3 ARG 403 lone 0 32 - 1 - H ARG 108 - HB3 ARG 103 lone 0 32 - 1 - H ARG 78 - HB3 ARG 403 lone 0 20 - 2 - 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 79 100 - 79 - 3.0/1242=15, 4057/1.8=14...(15) H ARG 78 - HB3 ARG 424 OK 10 57 - 18 - 299/3.0=11, 589/4.7=2...(4) H ARG 78 - HB3 ARG 124 OK 10 57 - 18 - 299/3.0=11, 589/4.3=2...(4) H LEU 73 - HB3 ARG 424 lone 7 100 - 7 - 4056/3.0=1, 3.0/4050=1 H LEU 73 - HB3 ARG 124 lone 7 100 - 6 - 4056/3.0=1, 3.0/4050=1 H ARG 108 - HB3 ARG 124 lone 4 83 - 4 - H ARG 108 - HB3 ARG 424 lone 3 83 - 4 - 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 68 72 - 95 - 1752/3.0=18, 3515/1.8=17...(35) QD2 LEU 96 + HB2 GLN 101 OK 68 72 - 94 - 1752/3.0=18, 3515/1.8=17...(35) QD2 LEU 96 + HB2 GLU 425 OK 20 92 - 22 - 4064/1.8=5, 2.1/4062=3...(6) QD2 LEU 96 + HB2 GLU 125 OK 20 92 - 22 - 4064/1.8=5, 2.1/4062=3...(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 GLN 401 lone 1 34 - 2 - ?HB3 LEU 73 - HB2 GLN 101 lone 1 34 - 2 - ?HB3 LEU 73 - HB2 GLU 425 lone 1 47 - 1 - ?HB3 LEU 73 - HB2 GLU 125 lone 1 47 - 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 - 91 - 3331/3.0=20, 3513/1.8=13...(33) QD1 LEU 96 + HB2 GLN 101 OK 75 83 - 91 - 3331/3.0=20, 3513/1.8=13...(32) ?HB3 LEU 73 - HB2 GLN 401 OK 24 58 - 41 - 4092/2.9=6, 3500/3.0=6...(8) ?HB3 LEU 73 - HB2 GLN 101 OK 22 58 - 38 - 3500/3.0=6, 3513/1.8=5...(8) QD1 LEU 96 - HB2 GLU 425 OK 18 100 - 18 - 2.1/4060=3, 4065/1.8=3...(6) QD1 LEU 96 - HB2 GLU 125 OK 18 100 - 17 - 2.1/4060=3, 4065/1.8=3...(6) ?HB3 LEU 73 - HB2 GLU 125 lone 2 77 - 3 - ?HB3 LEU 73 - HB2 GLU 425 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 42 64 - 66 - 3.0=51, ~437=5...(12) HB2 GLU 125 - HB3 GLU 425 OK 26 99 - 26 - 2.5/4067=4, 4070/2.5=3...(14) HB2 GLN 101 - HB3 GLN 401 OK 25 68 - 37 - 435/3.0=4, 437/2.9=4...(21) HG3 GLN 101 - HB3 GLN 401 OK 24 64 - 37 - 4089/3.0=5, 4087/2.9=4...(18) QG PRO 126 - HB3 GLU 125 OK 12 100 - 12 - ~4082=3, ~4083=2...(4) QG PRO 126 - HB3 GLU 425 lone 9 100 - 9 - 2.2/4069=1, ~4082=1, 1066/4.8=1 HB3 PRO 58 - HB3 GLU 425 lone 8 98 - 8 - HB3 PRO 58 - HB3 GLU 125 lone 8 98 - 8 - HB2 GLN 101 - HB3 GLU 425 lone 6 98 - 6 - HB2 GLN 101 - HB3 GLU 125 lone 5 98 - 5 - HG3 GLN 101 - HB3 GLU 425 lone 4 95 - 4 - HB2 GLU 125 - HB3 GLN 401 lone 4 70 - 6 - HG3 GLN 101 - HB3 GLU 125 lone 4 95 - 4 - HB2 GLU 125 - HB3 GLN 101 lone 4 70 - 5 - QB GLU 99 - HB3 GLN 401 lone 3 53 - 6 - QB GLU 99 - HB3 GLN 101 lone 3 53 - 5 - HB3 PRO 58 - HB3 GLN 401 lone 3 68 - 4 - HB3 PRO 58 - HB3 GLN 101 lone 3 68 - 4 - HB2 GLU 41 - HB3 GLU 425 lone 1 93 - 1 - HB2 GLU 41 - HB3 GLU 125 lone 1 93 - 1 - HG LEU 68 - HB3 GLN 401 lone 1 42 - 2 - HG LEU 68 - HB3 GLN 101 lone 1 42 - 2 - QB GLN 105 - HB3 GLN 401 lone 1 36 - 2 - QB GLN 105 - HB3 GLN 101 lone 1 36 - 2 - 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 0 63 - 1 - HB2 GLU 41 - HB3 GLN 101 lone 0 63 - 1 - HG LEU 68 - HB3 GLU 125 lone 0 68 - 1 - HG LEU 68 - HB3 GLU 425 lone 0 68 - 1 - QB GLU 99 - HB3 GLU 425 lone 0 83 - 0 - QB GLU 99 - HB3 GLU 125 lone 0 83 - 0 - HB3 PRO 38 - HB3 GLU 125 lone 0 93 - 0 - HB3 PRO 38 - HB3 GLU 425 lone 0 93 - 0 - QG PRO 38 - HB3 GLU 125 lone 0 83 - 0 - QG PRO 38 - HB3 GLU 425 lone 0 83 - 0 - QG PRO 38 - HB3 GLN 401 lone 0 53 - 0 - QG PRO 38 - HB3 GLN 101 lone 0 53 - 0 - HB3 PRO 38 - HB3 GLN 401 lone 0 63 - 0 - HB3 PRO 38 - HB3 GLN 101 lone 0 63 - 0 - QB PRO 75 - HB3 GLU 125 lone 0 76 - 0 - QB PRO 75 - HB3 GLU 425 lone 0 76 - 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 = 0.88: QD2 LEU 96 + HB3 GLN 401 OK 57 61 - 93 - 1752/3.0=18, ~3331=17...(28) QD2 LEU 96 + HB3 GLN 101 OK 57 61 - 93 - 1752/3.0=18, 3507/1.8=17...(28) QD2 LEU 96 + HB3 GLU 425 OK 19 92 - 21 - 4060/1.8=5, 2.1/4065=4...(6) QD2 LEU 96 + HB3 GLU 125 OK 19 92 - 21 - 4060/1.8=5, 2.1/4065=4...(5) Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 6 out of 8 assignments used, quality = 0.92: QD1 LEU 96 + HB3 GLN 401 OK 59 65 - 90 - 3331/3.0=20, 4092/2.9=13...(31) QD1 LEU 96 + HB3 GLN 101 OK 59 65 - 90 - 3331/3.0=20, 4092/3.0=13...(31) ?HB3 LEU 73 + HB3 GLN 401 OK 20 49 - 40 - 4092/2.9=7, 3503/2.9=6...(8) ?HB3 LEU 73 + HB3 GLN 101 OK 18 49 - 37 - 4092/3.0=5, 3503/3.0=5...(8) QD1 LEU 96 + HB3 GLU 425 OK 17 96 - 17 - 2.1/4064=4, 4062/1.8=3...(5) QD1 LEU 96 + HB3 GLU 125 OK 17 96 - 17 - 2.1/4064=4, 4062/1.8=3...(5) ?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 66 99 - 67 - 1452=12, 1457/1.8=10...(23) HA PRO 58 - HB3 GLU 125 OK 17 92 - 18 - 1457/1.8=3, 1462/2.5=2...(9) HA PRO 58 - HB3 GLU 425 OK 17 92 - 18 - 1457/1.8=3, 1462/2.5=2...(9) HA GLU 125 - HB3 GLN 401 OK 11 71 - 15 - 1452=3, 1457/1.8=2...(4) HA GLU 125 - HB3 GLN 101 OK 10 71 - 14 - 1452=3, 1457/1.8=2...(4) HA PRO 58 - HB3 GLN 401 lone 5 61 - 9 - ~8256=1 HA PRO 58 - HB3 GLN 101 lone 5 61 - 8 - ~8256=1 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=8, 1.8/4070=6...(17) HB3 GLN 101 - QG GLU 425 lone 8 95 - 8 - 4069=1, 1.8/4068=1 HB3 GLN 101 - QG GLU 125 lone 8 95 - 8 - 4069=1, 1.8/4068=1 QB ARG 46 - QG GLU 425 lone 2 95 - 2 - ~1459=1 QB ARG 46 - QG GLU 125 lone 2 95 - 2 - ~1459=1 HG LEU 118 - QG GLU 425 lone 2 100 - 2 - HG LEU 118 - QG GLU 125 lone 2 100 - 2 - HB2 ARG 74 - QG GLU 425 lone 2 90 - 2 - HB2 ARG 74 - QG GLU 125 lone 2 90 - 2 - HB2 LEU 93 - HG3 GLU 76 lone 1 80 - 1 - HB2 LEU 93 - HG3 GLU 376 lone 1 80 - 1 - HB3 GLN 101 - HG3 GLU 376 lone 1 74 - 2 - HG LEU 122 - QG GLU 425 lone 1 100 - 1 - HB3 GLN 101 - HG3 GLU 76 lone 1 74 - 2 - HG LEU 122 - QG GLU 125 lone 1 100 - 1 - HG LEU 118 - HG3 GLU 76 lone 1 82 - 1 - HG LEU 118 - HG3 GLU 376 lone 1 82 - 1 - HB3 GLU 81 - QG GLU 425 lone 1 100 - 1 - HB3 GLU 125 - HG3 GLU 376 lone 1 83 - 1 - HB3 GLU 125 - HG3 GLU 76 lone 1 83 - 1 - HB3 GLU 81 - QG GLU 125 lone 1 100 - 1 - HB2 LEU 93 - QG GLU 125 lone 1 99 - 1 - HB2 LEU 93 - QG GLU 425 lone 1 99 - 1 - HB2 LEU 65 - QG GLU 425 lone 1 98 - 1 - HB2 LEU 65 - QG GLU 125 lone 1 98 - 1 - HB3 ARG 103 - QG GLU 425 lone 1 81 - 1 - HB3 ARG 103 - QG GLU 125 lone 1 81 - 1 - HG LEU 122 - HG3 GLU 76 lone 0 82 - 1 - HB3 PRO 112 - QG GLU 425 lone 1 60 - 1 - HB3 PRO 112 - QG GLU 125 lone 1 60 - 1 - HG LEU 122 - HG3 GLU 376 lone 0 82 - 1 - HB3 ARG 103 - HG3 GLU 376 lone 0 60 - 1 - HB3 ARG 103 - HG3 GLU 76 lone 0 60 - 1 - HB VAL 104 - QG GLU 125 lone 0 63 - 1 - HB VAL 104 - QG GLU 425 lone 0 63 - 1 - HB VAL 104 - HG3 GLU 376 lone 0 45 - 1 - HB VAL 104 - HG3 GLU 76 lone 0 45 - 1 - HB3 GLU 113 - QG GLU 425 lone 0 85 - 0 - 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 376 lone 0 78 - 0 - HB2 LEU 65 - HG3 GLU 76 lone 0 78 - 0 - HB2 ARG 74 - HG3 GLU 376 lone 0 69 - 0 - HB2 ARG 74 - HG3 GLU 76 lone 0 69 - 0 - QB ARG 46 - HG3 GLU 76 lone 0 74 - 0 - QB ARG 46 - HG3 GLU 376 lone 0 74 - 0 - HB3 GLU 113 - HG3 GLU 76 lone 0 64 - 0 - HB3 GLU 113 - HG3 GLU 376 lone 0 64 - 0 - HB3 PRO 112 - HG3 GLU 376 lone 0 43 - 0 - HB3 PRO 112 - HG3 GLU 76 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...(13) QG PRO 126 - QG GLU 125 OK 12 100 - 12 - ~4082=3, ~4083=2, 2.2/1061=1 QG PRO 126 - QG GLU 425 lone 9 100 - 9 - 1066/4.8=1, ~4082=1, 2.2/1061=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 7 98 - 7 - 4070=2, 1.8/4067=1 HB2 GLN 101 - QG GLU 125 lone 6 98 - 7 - 4070=1, 1.8/4067=1 HG3 GLN 101 - QG GLU 425 lone 4 95 - 4 - HG3 GLN 101 - QG GLU 125 lone 4 95 - 4 - QB PRO 75 - HG3 GLU 376 lone 3 56 - 5 - 3.9/1011=3, 249/2.5=1 QB PRO 75 - HG3 GLU 76 lone 3 56 - 5 - 3.9/1011=3 HB2 GLU 41 - QG GLU 425 lone 2 93 - 2 - HB2 GLU 41 - QG GLU 125 lone 2 93 - 2 - HB2 GLN 101 - HG3 GLU 376 lone 1 78 - 1 - HB2 GLN 101 - HG3 GLU 76 lone 1 78 - 1 - HB3 PRO 58 - HG3 GLU 376 lone 1 78 - 1 - HB3 PRO 58 - HG3 GLU 76 lone 1 78 - 1 - HG3 GLN 101 - HG3 GLU 376 lone 1 74 - 1 - HG3 GLN 101 - HG3 GLU 76 lone 1 74 - 1 - HB2 GLU 125 - HG3 GLU 376 lone 1 80 - 1 - HB2 GLU 125 - HG3 GLU 76 lone 1 80 - 1 - HB3 PRO 38 - QG GLU 425 lone 0 93 - 0 - HB3 PRO 38 - QG GLU 125 lone 0 93 - 0 - HG LEU 68 - QG GLU 425 lone 0 68 - 0 - HG LEU 68 - QG GLU 125 lone 0 68 - 0 - QG PRO 38 - QG GLU 425 lone 0 83 - 0 - QG PRO 38 - QG GLU 125 lone 0 83 - 0 - QG PRO 126 - HG3 GLU 376 lone 0 83 - 0 - QG PRO 126 - HG3 GLU 76 lone 0 83 - 0 - QB GLU 99 - QG GLU 425 lone 0 83 - 0 - QB GLU 99 - QG GLU 125 lone 0 83 - 0 - QB GLN 105 - HG3 GLU 376 lone 0 43 - 1 - QB PRO 75 - QG GLU 425 lone 0 76 - 0 - QB GLN 105 - HG3 GLU 76 lone 0 43 - 1 - QB PRO 75 - QG GLU 125 lone 0 76 - 0 - HB3 PRO 38 - HG3 GLU 376 lone 0 72 - 0 - HB3 PRO 38 - HG3 GLU 76 lone 0 72 - 0 - QB GLN 105 - QG GLU 125 lone 0 60 - 0 - QB GLN 105 - QG GLU 425 lone 0 60 - 0 - QG PRO 38 - HG3 GLU 376 lone 0 62 - 0 - QG PRO 38 - HG3 GLU 76 lone 0 62 - 0 - HB2 GLU 41 - HG3 GLU 76 lone 0 72 - 0 - HB2 GLU 41 - HG3 GLU 376 lone 0 72 - 0 - QB GLU 99 - HG3 GLU 76 lone 0 62 - 0 - QB GLU 99 - HG3 GLU 376 lone 0 62 - 0 - HG LEU 68 - HG3 GLU 76 lone 0 50 - 0 - HG LEU 68 - HG3 GLU 376 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=5...(15) HB2 PRO 126 - HB3 GLU 125 OK 13 99 - 13 - ~4082=3, 4070/1.8=2...(6) HB2 PRO 126 - HB3 GLU 425 OK 11 99 - 11 - 4070/1.8=2, 1451/3.0=1 QG GLU 125 - HB3 GLN 401 lone 5 72 - 7 - 4067=2, 4068/1.8=1 QG GLU 125 - HB3 GLN 101 lone 5 72 - 7 - 4067=2, 4068/1.8=1 HB VAL 88 - HB3 GLU 425 lone 2 89 - 2 - HB VAL 88 - HB3 GLU 125 lone 2 89 - 2 - HB VAL 88 - HB3 GLN 401 lone 2 58 - 3 - HB VAL 88 - HB3 GLN 101 lone 2 58 - 3 - HG2 PRO 97 - HB3 GLU 425 lone 1 78 - 2 - HG2 PRO 97 - HB3 GLU 125 lone 1 78 - 1 - HG2 GLU 41 - HB3 GLU 425 lone 1 97 - 1 - HG2 GLU 41 - HB3 GLU 125 lone 1 97 - 1 - HB2 PRO 126 - HB3 GLN 401 lone 1 71 - 1 - HB2 PRO 126 - HB3 GLN 101 lone 1 71 - 1 - QB GLN 107 - HB3 GLU 125 lone 1 99 - 1 - QB GLN 107 - HB3 GLU 425 lone 1 99 - 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 PRO 97 - HB3 GLN 401 lone 1 50 - 1 - HB2 LEU 87 - HB3 GLU 125 lone 1 81 - 1 - HB2 LEU 87 - HB3 GLU 425 lone 1 81 - 1 - HG2 PRO 97 - HB3 GLN 101 lone 1 50 - 1 - HG2 GLU 41 - HB3 GLN 401 lone 0 67 - 1 - QB GLN 107 - HB3 GLN 401 lone 0 70 - 1 - QB GLN 107 - HB3 GLN 101 lone 0 70 - 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 - 1 - HB2 GLN 64 - HB3 GLU 425 lone 0 76 - 0 - HB2 GLN 64 - HB3 GLU 125 lone 0 76 - 0 - HB2 GLN 64 - HB3 GLN 401 lone 0 48 - 0 - HB2 GLN 64 - HB3 GLN 101 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=7, 4067/1.8=5...(13) HB2 PRO 126 - HB2 GLU 125 OK 14 99 - 14 - 585=2, ~4082=2...(6) HB2 PRO 126 - HB2 GLU 425 OK 11 99 - 12 - 585=2, 4069/1.8=2...(4) QG GLU 125 - HB2 GLN 401 lone 6 84 - 7 - 4068=2, 4067/1.8=1 QG GLU 125 - HB2 GLN 101 lone 6 84 - 7 - 4068=2, 4067/1.8=1 HB VAL 88 - HB2 GLN 401 lone 3 69 - 4 - HB VAL 88 - HB2 GLN 101 lone 3 69 - 4 - HB VAL 88 - HB2 GLU 425 lone 2 89 - 3 - HB VAL 88 - HB2 GLU 125 lone 2 89 - 3 - HG2 PRO 97 - HB2 GLN 401 lone 2 59 - 3 - HG2 PRO 97 - HB2 GLN 101 lone 1 59 - 2 - HG2 PRO 97 - HB2 GLU 425 lone 1 78 - 2 - HG2 GLU 41 - HB2 GLU 425 lone 1 97 - 1 - HG2 PRO 97 - HB2 GLU 125 lone 1 78 - 2 - HG2 GLU 41 - HB2 GLU 125 lone 1 97 - 1 - HB2 PRO 126 - HB2 GLN 401 lone 1 83 - 1 - HB2 PRO 126 - HB2 GLN 101 lone 1 83 - 1 - 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 401 lone 1 59 - 1 - HG3 GLU 76 - HB2 GLN 101 lone 1 59 - 1 - HG3 GLU 76 - HB2 GLU 425 lone 1 78 - 1 - HG3 GLU 76 - HB2 GLU 125 lone 1 78 - 1 - QB GLN 107 - HB2 GLU 125 lone 0 99 - 0 - QB GLN 107 - HB2 GLU 425 lone 0 99 - 0 - QB GLN 107 - HB2 GLN 401 lone 0 82 - 1 - QB GLN 107 - HB2 GLN 101 lone 0 82 - 1 - HB2 LEU 87 - HB2 GLU 125 lone 0 81 - 1 - HB2 LEU 87 - HB2 GLU 425 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 GLU 425 lone 0 76 - 0 - HB2 GLN 64 - HB2 GLU 125 lone 0 76 - 0 - HB2 GLN 64 - HB2 GLN 401 lone 0 57 - 0 - HB2 GLN 64 - HB2 GLN 101 lone 0 57 - 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 - 3.6=100 H GLU 125 + HB3 GLU 425 OK 59 100 - 59 - 4072/1.8=11, 1334=11...(13) H GLU 125 - HB3 GLN 401 poor 8 72 - 12 - 2.9/1452=2, 4072/1.8=2...(5) H GLU 125 - HB3 GLN 101 poor 8 72 - 11 - 2.9/1452=2, 4072/1.8=2...(5) H MET 83 - HB3 GLU 425 lone 1 97 - 1 - H MET 83 - HB3 GLU 125 lone 1 97 - 1 - 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 - 3.6=100 H GLU 125 + HB2 GLU 425 OK 55 96 - 58 - 4071/1.8=13, 2.9/1457=10...(12) H GLU 125 - HB2 GLN 401 poor 9 77 - 12 - 2.9/1457=2, 4071/1.8=2...(6) H GLU 125 - HB2 GLN 101 poor 9 77 - 11 - 2.9/1457=2, 4071/1.8=2...(6) H MET 83 - HB2 GLU 425 lone 1 83 - 1 - H MET 83 - HB2 GLU 125 lone 1 83 - 1 - H MET 83 - HB2 GLN 101 lone 1 64 - 1 - H MET 83 - HB2 GLN 401 lone 1 64 - 1 - Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 2 out of 16 assignments used, quality = 0.61: H GLN 101 + HB3 GLN 101 OK 45 46 - 97 - 4.0=94, 4074/1.8=16...(14) H GLN 101 + HB3 GLN 401 OK 29 46 - 63 - 4074/1.8=11, 471/3.0=9...(23) H GLN 59 - HB3 GLU 425 lone 7 89 - 7 - 4074/1.8=2, 3.6/4066=2 H GLN 59 - HB3 GLU 125 lone 7 89 - 7 - 4074/1.8=2, 3.6/4066=2 H GLN 101 - HB3 GLU 425 lone 6 73 - 8 - 4074/1.8=2, 3.0/3508=1, ~435=1 H GLN 101 - HB3 GLU 125 lone 6 73 - 8 - 4074/1.8=2, 3.0/3508=1, ~435=1 H GLN 59 - HB3 GLN 401 lone 4 58 - 8 - 4074/1.8=2, 163/4.6=1 H GLN 59 - HB3 GLN 101 lone 4 58 - 7 - 4074/1.8=1, 163/4.5=1 H GLY 127 - HB3 GLU 125 lone 4 89 - 5 - 4.1/4069=2, 4074/1.8=1 H GLY 127 - HB3 GLU 425 lone 3 89 - 4 - 4.1/4069=2, 4074/1.8=1 H GLY 127 - HB3 GLN 401 lone 1 58 - 2 - H GLY 127 - HB3 GLN 101 lone 1 58 - 2 - H GLU 53 - HB3 GLU 425 lone 0 71 - 0 - H GLU 53 - HB3 GLU 125 lone 0 71 - 0 - 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): 2 out of 16 assignments used, quality = 0.64: H GLN 101 + HB2 GLN 101 OK 47 55 - 86 - 4.0=74, 4073/1.8=12...(14) H GLN 101 + HB2 GLN 401 OK 33 55 - 59 - 4073/1.8=8, 471/3.0=8...(23) H GLN 59 - HB2 GLU 425 lone 6 89 - 6 - 4073/1.8=2, 3.6/1457=1 H GLN 101 - HB2 GLU 425 lone 6 73 - 8 - 4073/1.8=2, 3.0/435=1 H GLN 59 - HB2 GLU 125 lone 6 89 - 6 - 4073/1.8=2, 3.6/1457=1 H GLN 101 - HB2 GLU 125 lone 6 73 - 8 - 4073/1.8=2, 3.0/435=1 H GLN 59 - HB2 GLN 401 lone 5 69 - 7 - 4073/1.8=1, 163/4.6=1 H GLN 59 - HB2 GLN 101 lone 4 69 - 6 - 4073/1.8=1, 163/4.5=1 H GLY 127 - HB2 GLU 125 lone 4 89 - 4 - 4.1/4070=2, 4073/1.8=1 H GLY 127 - HB2 GLU 425 lone 4 89 - 4 - 3.6/1059=2, 4.1/4070=1 H GLY 127 - HB2 GLN 401 lone 1 69 - 2 - H GLY 127 - HB2 GLN 101 lone 1 69 - 2 - H GLU 53 - HB2 GLU 425 lone 0 71 - 0 - H GLU 53 - HB2 GLU 125 lone 0 71 - 0 - H GLU 53 - HB2 GLN 401 lone 0 53 - 1 - H GLU 53 - HB2 GLN 101 lone 0 53 - 1 - Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 3 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 58 99 - 60 - 1058=14, 580/1.8=8...(21) HA PRO 109 - HB2 PRO 409 OK 45 84 - 54 - 472=8, 1018/1.8=8...(15) HA GLU 41 - HB3 PRO 426 OK 14 81 - 18 - 3.0/3690=2, 22/1.8=2...(8) HA GLU 41 - HB3 PRO 126 OK 14 81 - 17 - 3.0/3690=2, 22/1.8=2...(8) HA GLU 41 - HB2 PRO 409 OK 13 76 - 16 - 3687/1.8=2, 3.0/3690=2...(7) HA GLU 41 - HB2 PRO 109 OK 12 76 - 16 - 3687/1.8=2, 3.0/3690=2...(7) HA VAL 77 - HB2 PRO 409 lone 7 78 - 10 - 3.2/1731=2, 3.2/3689=1 HA VAL 77 - HB2 PRO 109 lone 7 78 - 9 - 3.2/1731=2, 3.2/3689=1 HA3 GLY 57 - HB3 PRO 426 lone 5 78 - 7 - HA VAL 77 - HB3 PRO 426 lone 5 83 - 6 - HA3 GLY 57 - HB3 PRO 126 lone 5 78 - 7 - HA VAL 77 - HB3 PRO 126 lone 5 83 - 6 - HA SER 79 - HB3 PRO 426 lone 5 100 - 5 - HA SER 79 - HB3 PRO 126 lone 5 100 - 4 - HA SER 79 - HB2 PRO 409 lone 4 98 - 4 - HA SER 79 - HB2 PRO 109 lone 4 98 - 4 - HA PRO 109 - HB3 PRO 426 lone 4 89 - 4 - HB2 SER 79 - HB3 PRO 426 lone 4 100 - 4 - HA PRO 109 - HB3 PRO 126 lone 4 89 - 4 - HB2 SER 79 - HB2 PRO 409 lone 4 98 - 4 - HB2 SER 79 - HB3 PRO 126 lone 4 100 - 4 - HB2 SER 79 - HB2 PRO 109 lone 4 98 - 4 - HA PRO 126 - HB2 PRO 409 lone 4 95 - 4 - HA PRO 126 - HB2 PRO 109 lone 3 95 - 4 - HA PHE 47 - HB3 PRO 426 lone 2 90 - 2 - HA PHE 47 - HB3 PRO 126 lone 1 90 - 2 - HA3 GLY 57 - HB2 PRO 409 lone 0 74 - 1 - HA3 GLY 57 - HB2 PRO 109 lone 0 74 - 1 - HA PHE 47 - HB2 PRO 409 lone 0 86 - 0 - HA PHE 47 - HB2 PRO 109 lone 0 86 - 0 - Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.52 A): 2 out of 60 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 - 100 - 3.0=100 HD2 PRO 126 + HB3 PRO 426 OK 52 99 - 53 - 1.8/4078=7, 3.6/1058=6...(21) HA2 GLY 110 - HB2 PRO 409 OK 34 97 - 36 - 3711/2.3=10, 3718/4.0=5...(12) HA2 GLY 110 - HB2 PRO 109 OK 33 97 - 34 - 3711/2.3=9, ~560=8...(9) HA VAL 104 - HB2 PRO 109 OK 18 84 - 21 - 3.6/4085=5, ~3597=2...(10) HA VAL 104 - HB2 PRO 409 OK 17 84 - 20 - 3.6/4085=5, ~3597=2...(10) HD3 PRO 112 - HB2 PRO 409 OK 17 95 - 18 - 562/4.0=3, 4.8/3702=2...(6) HD3 PRO 112 - HB2 PRO 109 OK 16 95 - 17 - 562/4.1=2, 4.8/3702=2...(6) HD3 PRO 58 - HB3 PRO 426 OK 12 100 - 12 - 2151/2.3=2, 1066/2.2=2, ~2148=1 HD3 PRO 58 - HB3 PRO 126 OK 12 100 - 12 - 2151/2.3=2, 1066/2.2=2, ~2148=1 HA VAL 104 - HB3 PRO 126 poor 10 89 - 11 - 3587/1.8=3, 3.6/4085=1, 451=1 HA VAL 104 - HB3 PRO 426 poor 10 89 - 11 - 3587/1.8=3, 3.6/4085=1, 451=1 HA GLU 113 - HB2 PRO 409 lone 6 86 - 7 - ~3694=1, 562/4.0=1...(4) HA GLU 113 - HB2 PRO 109 lone 6 86 - 7 - ~3694=1, 3821/4.1=1...(4) HD3 PRO 98 - HB2 PRO 409 lone 5 76 - 7 - 3.6/3692=2, 3.0/408=1 HD3 PRO 98 - HB2 PRO 109 lone 5 76 - 6 - 3.6/3692=2, 3.0/408=1 HD2 PRO 97 - HB3 PRO 426 lone 5 100 - 5 - HD2 PRO 97 - HB3 PRO 126 lone 5 100 - 5 - HD3 PRO 112 - HB3 PRO 426 lone 4 99 - 4 - HD3 PRO 112 - HB3 PRO 126 lone 4 99 - 4 - HD2 PRO 126 - HB2 PRO 409 lone 3 95 - 3 - HD2 PRO 126 - HB2 PRO 109 lone 3 95 - 3 - HA LYS 80 - HB2 PRO 409 lone 3 69 - 4 - HA LYS 80 - HB2 PRO 109 lone 3 69 - 4 - HD2 PRO 97 - HB2 PRO 409 lone 3 97 - 3 - HA GLU 81 - HB2 PRO 409 lone 3 80 - 3 - HA GLU 81 - HB2 PRO 109 lone 3 80 - 3 - HD2 PRO 97 - HB2 PRO 109 lone 3 97 - 3 - HD3 PRO 98 - HB3 PRO 426 lone 2 81 - 3 - HD3 PRO 98 - HB3 PRO 126 lone 2 81 - 3 - HA GLU 81 - HB3 PRO 126 lone 2 85 - 2 - HA GLU 81 - HB3 PRO 426 lone 2 85 - 2 - HA ARG 48 - HB3 PRO 426 lone 2 83 - 2 - HA2 GLY 110 - HB3 PRO 426 lone 2 100 - 2 - HA2 GLY 110 - HB3 PRO 126 lone 2 100 - 2 - HA ARG 48 - HB3 PRO 126 lone 2 83 - 2 - HA GLU 54 - HB2 PRO 409 lone 2 84 - 2 - HA GLU 54 - HB2 PRO 109 lone 2 84 - 2 - HD3 PRO 58 - HB2 PRO 409 lone 2 98 - 2 - HD3 PRO 58 - HB2 PRO 109 lone 2 98 - 2 - HA GLU 113 - HB3 PRO 426 lone 1 90 - 2 - HA GLU 113 - HB3 PRO 126 lone 1 90 - 2 - QA GLY 128 - HB2 PRO 409 lone 1 69 - 2 - 3499/4.0=1 QA GLY 128 - HB2 PRO 109 lone 1 69 - 2 - 3499/4.1=1 HA GLU 54 - HB3 PRO 426 lone 1 89 - 1 - HA GLU 54 - HB3 PRO 126 lone 1 89 - 1 - 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 - HA ARG 48 - HB2 PRO 409 lone 1 78 - 1 - HA ARG 48 - HB2 PRO 109 lone 1 78 - 1 - HA LYS 80 - HB3 PRO 126 lone 1 73 - 1 - HA LYS 80 - HB3 PRO 426 lone 1 73 - 1 - HA3 GLY 94 - HB2 PRO 409 lone 1 64 - 1 - HA3 GLY 94 - HB2 PRO 109 lone 1 64 - 1 - QA GLY 128 - HB3 PRO 426 lone 0 73 - 1 - QA GLY 128 - HB3 PRO 126 lone 0 73 - 1 - HA3 GLY 94 - HB3 PRO 426 lone 0 68 - 1 - HA3 GLY 94 - HB3 PRO 126 lone 0 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 56 100 - 56 - 3.6/1058=8, 4079/2.3=7...(20) HA VAL 88 - HB3 PRO 426 OK 23 95 - 24 - 356/1.8=2, 1057/2.3=2...(10) HA VAL 88 - HB3 PRO 126 OK 23 95 - 24 - 356/1.8=2, 1057/2.3=2...(10) HA VAL 88 - HB2 PRO 409 lone 8 90 - 8 - HA VAL 88 - HB2 PRO 109 lone 8 90 - 8 - HA LEU 93 - HB2 PRO 409 lone 4 71 - 5 - HA LEU 93 - HB2 PRO 109 lone 4 71 - 5 - HD3 PRO 126 - HB2 PRO 409 lone 4 98 - 4 - HD3 PRO 126 - HB2 PRO 109 lone 4 98 - 4 - HA LEU 93 - HB3 PRO 426 lone 1 76 - 2 - HA LEU 93 - HB3 PRO 126 lone 1 76 - 2 - HA2 GLY 94 - HB2 PRO 409 lone 1 59 - 1 - HA2 GLY 94 - HB2 PRO 109 lone 1 59 - 1 - HA2 GLY 94 - HB3 PRO 126 lone 0 63 - 1 - HA2 GLY 94 - HB3 PRO 426 lone 0 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 61 100 - 62 - 1058/3.0=11, 2.3/4078=10...(15) HA GLU 41 - HD3 PRO 426 OK 11 60 - 19 - 4081/2.2=3, 22/3.0=2...(10) HA GLU 41 - HD3 PRO 126 OK 11 60 - 18 - 4081/2.2=3, 22/3.0=2...(10) HA3 GLY 57 - HD3 PRO 426 lone 8 93 - 8 - 4.8/4082=2, 4080/1.8=1 HA3 GLY 57 - HD3 PRO 126 lone 8 93 - 8 - 4.8/4082=2, 4080/1.8=1 HA VAL 77 - HD3 PRO 426 lone 6 96 - 6 - HA VAL 77 - HD3 PRO 126 lone 6 96 - 6 - HA SER 79 - HD3 PRO 426 lone 5 99 - 5 - HA SER 79 - HD3 PRO 126 lone 5 99 - 5 - HB2 SER 79 - HD3 PRO 426 lone 4 99 - 4 - HB2 SER 79 - HD3 PRO 126 lone 4 99 - 4 - HA PRO 109 - HD3 PRO 426 lone 3 71 - 4 - HA PRO 109 - HD3 PRO 126 lone 3 71 - 3 - HA PHE 47 - HD3 PRO 426 lone 2 99 - 2 - HA PHE 47 - HD3 PRO 126 lone 2 99 - 2 - 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 58 100 - 59 - 582=11, 1058/3.0=10...(15) HA GLU 41 - HD2 PRO 426 poor 10 60 - 17 - 4081/2.2=2, 22/3.0=2...(8) HA GLU 41 - HD2 PRO 126 poor 10 60 - 16 - 4081/2.2=2, 22/3.0=2...(8) HA3 GLY 57 - HD2 PRO 426 lone 8 93 - 9 - 4.8/4083=2, 4079/1.8=1 HA3 GLY 57 - HD2 PRO 126 lone 8 93 - 9 - 4.8/4083=2, 4079/1.8=1 HA GLU 41 - HD2 PRO 340 poor 8 38 - 21 - ~1558=5, 5.0/17=4...(7) HA VAL 77 - HD2 PRO 426 lone 6 96 - 6 - HA VAL 77 - HD2 PRO 126 lone 5 96 - 6 - HA SER 79 - HD2 PRO 426 lone 5 99 - 5 - HA3 GLY 57 - HD3 PRO 398 lone 5 85 - 6 - 4.8/4083=2, 3.7/2146=1 HA3 GLY 57 - HD3 PRO 98 lone 5 85 - 6 - 4.8/4083=2, 3.7/2146=1 HA SER 79 - HD2 PRO 126 lone 5 99 - 5 - HB2 SER 79 - HD2 PRO 426 lone 4 99 - 4 - HB2 SER 79 - HD2 PRO 126 lone 4 99 - 4 - HA PRO 126 - HD3 PRO 398 lone 3 95 - 4 - HA PRO 126 - HD3 PRO 98 lone 3 95 - 4 - HA PRO 109 - HD2 PRO 426 lone 2 71 - 3 - HA PRO 109 - HD2 PRO 126 lone 2 71 - 3 - HA GLU 41 - HD2 PRO 40 lone 2 38 - 6 - ~1562=2, ~1566=2, ~1558=2 HA3 GLY 57 - HD2 PRO 340 lone 2 66 - 3 - HA3 GLY 57 - HD2 PRO 40 lone 2 66 - 3 - HA PRO 109 - HD3 PRO 398 lone 2 62 - 3 - HA PRO 109 - HD3 PRO 98 lone 2 62 - 3 - HA VAL 77 - HD3 PRO 398 lone 2 87 - 2 - HA VAL 77 - HD3 PRO 98 lone 2 87 - 2 - HA PHE 47 - HD2 PRO 426 lone 2 99 - 2 - HA PHE 47 - HD2 PRO 126 lone 2 99 - 2 - HA GLU 41 - HD3 PRO 398 lone 2 52 - 3 - HA GLU 41 - HD3 PRO 98 lone 2 52 - 3 - HA PRO 126 - HD2 PRO 340 lone 1 76 - 1 - HA PRO 126 - HD2 PRO 40 lone 1 76 - 1 - HA PHE 47 - HD2 PRO 340 lone 1 72 - 1 - HA PHE 47 - HD2 PRO 40 lone 1 72 - 1 - HA PHE 47 - HD3 PRO 398 lone 1 91 - 1 - HA PHE 47 - HD3 PRO 98 lone 1 91 - 1 - HA SER 79 - HD2 PRO 40 lone 1 72 - 1 - HA SER 79 - HD3 PRO 98 lone 1 91 - 1 - HA SER 79 - HD3 PRO 398 lone 1 91 - 1 - HA SER 79 - HD2 PRO 340 lone 1 72 - 1 - HB2 SER 79 - HD3 PRO 98 lone 1 91 - 1 - HB2 SER 79 - HD3 PRO 398 lone 1 91 - 1 - HA VAL 77 - HD2 PRO 340 lone 0 68 - 1 - HA VAL 77 - HD2 PRO 40 lone 0 68 - 1 - HB2 SER 79 - HD2 PRO 40 lone 0 72 - 1 - HB2 SER 79 - HD2 PRO 340 lone 0 72 - 1 - HA PRO 109 - HD2 PRO 340 lone 0 46 - 1 - HA PRO 109 - HD2 PRO 40 lone 0 46 - 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 69 99 - 71 - 1058/2.2=13, 1059=11...(22) HA GLU 41 - QG PRO 426 OK 21 81 - 26 - 22/2.2=3, 20=3, ~3152=2...(13) HA GLU 41 - QG PRO 126 OK 21 81 - 26 - 22/2.2=3, 20=2, ~3152=2...(13) HA3 GLY 57 - QG PRO 426 poor 10 78 - 12 - 3.7/1066=2, 4079/2.2=1 HA3 GLY 57 - QG PRO 126 poor 9 78 - 12 - 3.7/1066=2, 4079/2.2=1 HA VAL 77 - QG PRO 426 lone 7 83 - 8 - HA VAL 77 - QG PRO 126 lone 7 83 - 8 - HA SER 79 - QG PRO 426 lone 7 100 - 6 - HA SER 79 - QG PRO 126 lone 6 100 - 6 - HB2 SER 79 - QG PRO 426 lone 5 100 - 5 - HB2 SER 79 - QG PRO 126 lone 5 100 - 5 - HA PRO 109 - QG PRO 426 lone 4 89 - 5 - HA PRO 109 - QG PRO 126 lone 4 89 - 5 - HA PHE 47 - QG PRO 426 lone 2 90 - 2 - HA PHE 47 - QG PRO 126 lone 2 90 - 2 - Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 2 out of 6 assignments used, quality = 0.68: HA GLU 125 + HD3 PRO 126 OK 59 100 - 59 - 3.8=48, 4083/1.8=15...(4) HA GLU 125 + HD3 PRO 426 OK 22 100 - 22 - 4083/1.8=6, 1462/4.8=3...(8) HA PRO 58 - HD3 PRO 126 lone 6 87 - 7 - 4083/1.8=2 HA PRO 58 - HD3 PRO 426 lone 6 87 - 7 - 4083/1.8=2 HA ASP 120 - HD3 PRO 126 lone 0 60 - 0 - HA ASP 120 - HD3 PRO 426 lone 0 60 - 0 - Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 4 out of 18 assignments used, quality = 0.79: HA GLU 125 + HD2 PRO 126 OK 65 100 - 65 - 3.8=51, 4082/1.8=22...(4) HA GLU 125 + HD2 PRO 426 OK 25 100 - 25 - 4082/1.8=8, 1462/4.8=3...(8) HA PRO 58 + HD3 PRO 398 OK 11 78 - 14 - ~8252=2, ~8259=1...(4) HA PRO 58 + HD3 PRO 98 OK 11 78 - 14 - ~8252=2, ~8259=1...(4) HA PRO 58 - HD2 PRO 126 poor 9 87 - 10 - 4082/1.8=2 HA PRO 58 - HD2 PRO 426 poor 9 87 - 10 - 4082/1.8=2 HA GLU 125 - HD3 PRO 398 lone 4 94 - 4 - ~1331=3 HA GLU 125 - HD3 PRO 98 lone 4 94 - 4 - ~1331=3 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 GLU 125 - HD2 PRO 340 lone 0 75 - 0 - HA GLU 125 - HD2 PRO 40 lone 0 75 - 0 - HA ASP 120 - HD3 PRO 98 lone 0 52 - 0 - HA ASP 120 - HD3 PRO 398 lone 0 52 - 0 - HA ASP 120 - HD2 PRO 126 lone 0 60 - 0 - HA ASP 120 - HD2 PRO 426 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 = 0.35: H GLN 105 - HB2 PRO 109 OK 20 96 - 20 - 516/3.0=6, 1217=4...(6) H GLN 105 - HB2 PRO 409 OK 19 96 - 20 - 516/3.0=6, 1217=4...(6) H GLN 105 - HB3 PRO 126 lone 6 99 - 6 - H GLN 105 - HB3 PRO 426 lone 6 99 - 6 - H GLU 60 - HB2 PRO 409 lone 3 95 - 3 - H GLU 60 - HB2 PRO 109 lone 3 95 - 3 - H CYS 69 - HB2 PRO 409 lone 3 82 - 3 - 4.6/3704=2 H CYS 69 - HB2 PRO 109 lone 3 82 - 3 - 4.6/3704=2 H GLU 60 - HB3 PRO 426 lone 3 99 - 3 - H GLU 60 - HB3 PRO 126 lone 3 99 - 3 - H SER 79 - HB2 PRO 409 lone 3 59 - 4 - H SER 79 - HB2 PRO 109 lone 3 59 - 4 - H SER 79 - HB3 PRO 426 lone 2 63 - 3 - H SER 79 - HB3 PRO 126 lone 2 63 - 3 - H GLY 39 - HB3 PRO 426 lone 2 99 - 2 - H GLY 39 - HB3 PRO 126 lone 2 99 - 2 - H CYS 69 - HB3 PRO 426 lone 1 87 - 1 - H CYS 69 - HB3 PRO 126 lone 1 87 - 1 - H GLY 39 - HB2 PRO 409 lone 1 95 - 1 - H GLY 39 - HB2 PRO 109 lone 1 95 - 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 52 100 - 52 - 4098=6, 437/2.9=6...(17) QG GLN 105 - HG3 GLN 401 poor 8 71 - 12 - 2.3/1229=2 HB2 PRO 98 - HG3 GLN 401 poor 7 73 - 10 - 2.3/4094=2, ~4095=2, 1.8/4099=1 QG GLN 105 - HG3 GLN 101 poor 7 71 - 10 - 2.3/1229=2 HB2 PRO 58 - HG3 GLN 401 lone 7 87 - 8 - HB2 PRO 58 - HG3 GLN 101 lone 7 87 - 7 - HB2 PRO 98 - HG3 GLN 101 lone 6 73 - 9 - 2.3/4094=2, ~4095=1 HG2 GLU 67 - HG3 GLN 401 lone 3 100 - 3 - HG2 GLU 67 - HG3 GLN 101 lone 3 100 - 3 - HG2 GLU 76 - HG3 GLN 401 lone 2 96 - 2 - HG2 GLU 76 - HG3 GLN 101 lone 2 96 - 2 - HG3 GLU 60 - HG3 GLN 401 lone 1 81 - 2 - HG3 GLU 60 - HG3 GLN 101 lone 1 81 - 1 - HG2 GLU 114 - HG3 GLN 401 lone 1 92 - 1 - HG2 GLU 114 - HG3 GLN 101 lone 1 92 - 1 - 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 = 0.99: HA GLN 101 + HG3 GLN 101 OK 97 100 - 97 - 3.9=91, 656/1.8=19...(18) HA GLN 101 + HG3 GLN 401 OK 80 100 - 81 - 656/1.8=16, 3516/2.9=11...(25) Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 4 out of 14 assignments used, quality = 0.98: HB2 LEU 96 + HG3 GLN 401 OK 71 87 - 82 - 3.1/4092=11, 4096/1.8=10...(32) HB2 LEU 96 + HG3 GLN 101 OK 70 87 - 81 - 3.1/4092=11, 4096/1.8=10...(29) HG12 ILE 100 + HG3 GLN 401 OK 49 92 - 54 - 4096/1.8=8, 2.1/2725=5...(20) HG12 ILE 100 + HG3 GLN 101 OK 47 92 - 52 - 4096/1.8=7, 2.1/2725=5...(20) HB3 LEU 122 - HG3 GLN 401 OK 13 99 - 12 - 4096/1.8=2, 1198/3.5=2 HB3 LEU 122 - HG3 GLN 101 OK 12 99 - 12 - 4096/1.8=2, 1198/3.5=1 QG ARG 74 - HG3 GLN 401 lone 3 73 - 4 - QG ARG 74 - HG3 GLN 101 lone 3 73 - 3 - QB ALA 63 - HG3 GLN 401 lone 2 95 - 2 - QB ALA 63 - HG3 GLN 101 lone 2 95 - 2 - QG ARG 66 - HG3 GLN 401 lone 2 60 - 3 - QG ARG 66 - HG3 GLN 101 lone 2 60 - 3 - ?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 = 0.69: QB ALA 102 + HG3 GLN 401 OK 44 76 - 58 - 2.9/4104=13, 4097/1.8=12...(14) QB ALA 102 + HG3 GLN 101 OK 44 76 - 58 - 2.9/4104=13, 4097/1.8=12...(12) HB3 LEU 118 - HG3 GLN 401 lone 6 100 - 6 - 4097/1.8=2 HG3 ARG 78 - HG3 GLN 401 lone 6 97 - 6 - ~2783=2, 4097/1.8=2 HG3 ARG 78 - HG3 GLN 101 lone 5 97 - 6 - ~2783=2, 4097/1.8=2 HB3 LEU 118 - HG3 GLN 101 lone 5 100 - 5 - 4097/1.8=2 QB ALA 42 - HG3 GLN 401 lone 2 68 - 3 - QB ALA 42 - HG3 GLN 101 lone 1 68 - 2 - ?HB3 LEU 73 - HG3 GLN 401 lone 1 67 - 1 - ?HB3 LEU 73 - HG3 GLN 101 lone 1 67 - 1 - HB3 LYS 80 - HG3 GLN 401 lone 0 60 - 1 - HB3 LYS 80 - HG3 GLN 101 lone 0 60 - 1 - Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 96 + HG3 GLN 401 OK 81 93 - 87 - 3331/3.9=15, 3503/1.8=14...(33) QD1 LEU 96 + HG3 GLN 101 OK 79 93 - 85 - 3331/3.9=15, 3503/1.8=14...(28) ?HB3 LEU 73 - HG3 GLN 401 OK 31 78 - 39 - 3503/1.8=6, 1212/4.9=5...(8) ?HB3 LEU 73 - HG3 GLN 101 OK 26 78 - 33 - 3503/1.8=5, 3513/3.0=5...(7) Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 6 out of 24 assignments used, quality = 0.98: QG2 ILE 100 + HG3 GLN 401 OK 56 99 - 57 - 4.3/4105=6, 3.2/4090=5...(25) QG2 ILE 100 + HG3 GLN 101 OK 52 99 - 53 - 4.3/4105=7, 3.2/4090=4...(23) QD1 ILE 100 + HG3 GLN 401 OK 50 96 - 53 - 2.1/4090=6, 2725=5...(23) QD1 ILE 100 + HG3 GLN 101 OK 47 96 - 50 - 2.1/4090=5, 2725=5...(22) HB3 LEU 96 + HG3 GLN 401 OK 47 63 - 75 - 3.1/4092=10, 1.8/4090=9...(29) HB3 LEU 96 + HG3 GLN 101 OK 46 63 - 74 - 3.1/4092=10, 1.8/4090=9...(28) QQG VAL 104 - HG3 GLN 401 OK 33 83 - 40 - 3596/1.8=8, 3597/3.9=7...(15) QQG VAL 104 - HG3 GLN 101 OK 31 83 - 38 - 3596/1.8=8, 3597/3.9=8...(12) QG2 VAL 77 - HG3 GLN 401 OK 19 99 - 19 - 2777/1.8=8, ~2779=2, ~3504=1 QG1 VAL 77 - HG3 GLN 401 OK 17 97 - 17 - ~2777=5, 2779/1.8=3...(5) QG2 VAL 77 - HG3 GLN 101 OK 17 99 - 17 - 2777/1.8=7, ~2779=2 QG1 VAL 77 - HG3 GLN 101 OK 15 97 - 15 - ~2777=5, 2779/1.8=3, ~3504=1 QG1 VAL 88 - HG3 GLN 401 OK 13 92 - 15 - 2779/1.8=2, 8206/4.9=2 QG1 VAL 88 - HG3 GLN 101 OK 11 92 - 12 - 2779/1.8=2, 4.1/4105=1 QD1 LEU 122 - HG3 GLN 401 lone 7 76 - 9 - 3.1/4090=1 QD1 LEU 122 - HG3 GLN 101 lone 6 76 - 8 - 3.1/4090=1 QD2 LEU 122 - HG3 GLN 401 lone 6 73 - 8 - 3.1/4090=1 QD2 LEU 122 - HG3 GLN 101 lone 5 73 - 7 - 3.1/4090=1 QD2 LEU 118 - HG3 GLN 401 lone 5 76 - 6 - 3.1/4091=1 ?HB3 LEU 73 - HG3 GLN 401 lone 4 100 - 4 - QD2 LEU 118 - HG3 GLN 101 lone 4 76 - 5 - 3.1/4091=1 ?HB3 LEU 73 - HG3 GLN 101 lone 3 100 - 3 - QD2 LEU 86 - HG3 GLN 401 lone 3 100 - 3 - QD2 LEU 86 - HG3 GLN 101 lone 2 100 - 2 - Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 6 out of 14 assignments used, quality = 0.95: HA PRO 98 + HG3 GLN 401 OK 49 100 - 49 - 3433/3.9=9, 3436/3.5=9...(13) HA ALA 102 + HG3 GLN 101 OK 41 71 - 58 - 2.1/4091=13, 3.0/4104=12...(11) HA PRO 98 + HG3 GLN 101 OK 41 100 - 41 - 3433/3.9=9, 3436/3.5=8...(10) HA ALA 102 + HG3 GLN 401 OK 40 71 - 57 - 2.1/4091=13, 3.0/4104=13...(12) HA GLU 99 + HG3 GLN 401 OK 36 99 - 37 - 2032/5.1=6, 3.6/4102=5...(11) HA GLU 99 + HG3 GLN 101 OK 31 99 - 32 - 2032/4.9=5, 3.6/4102=5...(10) HA ARG 103 - HG3 GLN 401 OK 17 71 - 23 - 3.0/4102=5, ~3532=3...(11) HA ARG 103 - HG3 GLN 101 OK 16 71 - 22 - 3.0/4102=5, 3.6/736=3...(11) HA PHE 50 - HG3 GLN 401 lone 6 90 - 7 - 2033/4.9=2 HA PHE 50 - HG3 GLN 101 lone 4 90 - 5 - HD2 PRO 112 - HG3 GLN 401 lone 4 73 - 5 - 1.8/3759=1 HD2 PRO 112 - HG3 GLN 101 lone 3 73 - 4 - 1.8/3759=1 HA ARG 74 - HG3 GLN 401 lone 3 71 - 4 - 2670/4.9=1 HA ARG 74 - HG3 GLN 101 lone 2 71 - 2 - Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 6 out of 28 assignments used, quality = 0.91: HA PRO 98 + HG2 GLN 401 OK 45 100 - 46 - 4.5/3518=9, 3433/3.9=7...(10) HA PRO 98 + HG2 GLN 101 OK 37 100 - 37 - 3433/3.9=6, 3436/3.5=6...(9) HA ALA 102 + HG2 GLN 101 OK 32 71 - 46 - 2.1/4097=8, ~4091=7...(11) HA ALA 102 + HG2 GLN 401 OK 32 71 - 46 - 2.1/4097=8, ~4091=7...(12) HA GLU 99 + HG2 GLN 401 OK 26 99 - 26 - 3.0/1192=4, 2032/5.1=4...(9) HA GLU 99 + HG2 GLN 101 OK 22 99 - 22 - 2032/4.9=4, 3.0/1192=4...(8) HA ALA 102 - QG GLN 405 OK 14 43 - 34 - 1591/2.3=6, ~1223=6...(9) HA ALA 102 - QG GLN 105 OK 14 43 - 34 - 1591/2.3=6, ~1223=6...(9) HA ARG 103 - HG2 GLN 401 OK 13 71 - 18 - 4.9/3596=4, ~4102=3...(6) HA ARG 103 - HG2 GLN 101 OK 12 71 - 17 - 4.9/3596=4, ~4102=2...(6) HA PRO 98 - QG GLN 405 OK 10 70 - 15 - 1082/2.1=2, 513/4.4=2...(7) HA PRO 98 - QG GLN 105 OK 10 70 - 15 - 1082/2.1=2, 513/4.4=2...(7) HA PHE 50 - HG2 GLN 401 lone 4 90 - 5 - 2033/4.9=1 HD2 PRO 112 - QG GLN 405 lone 4 45 - 9 - 513/4.4=1, 522/4.5=1, 497/2.3=1 HD2 PRO 112 - QG GLN 105 lone 4 45 - 9 - 513/4.4=1, 522/4.7=1, 497/2.3=1 HA PHE 50 - HG2 GLN 101 lone 3 90 - 3 - HA ARG 74 - QG GLN 405 lone 2 43 - 5 - 2670/4.5=3 HA GLU 99 - QG GLN 405 lone 2 69 - 3 - HA GLU 99 - QG GLN 105 lone 2 69 - 3 - HA ARG 74 - QG GLN 105 lone 2 43 - 5 - 2670/4.7=3 HD2 PRO 112 - HG2 GLN 401 lone 2 73 - 3 - HA ARG 74 - HG2 GLN 401 lone 2 71 - 3 - HD2 PRO 112 - HG2 GLN 101 lone 2 73 - 2 - HA ARG 74 - HG2 GLN 101 lone 1 71 - 2 - HA PHE 50 - QG GLN 405 lone 1 58 - 2 - HA PHE 50 - QG GLN 105 lone 1 58 - 2 - HA ARG 103 - QG GLN 105 lone 1 43 - 2 - HA ARG 103 - QG GLN 405 lone 1 43 - 2 - Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 4 out of 28 assignments used, quality = 0.89: HB2 LEU 96 + HG2 GLN 401 OK 49 71 - 69 - 3.1/3503=9, 4090/1.8=7...(27) HB2 LEU 96 + HG2 GLN 101 OK 48 71 - 68 - 3.1/3503=8, 3.1/3505=7...(27) HG12 ILE 100 + HG2 GLN 401 OK 37 99 - 38 - 4090/1.8=5, 2.1/3504=4...(16) HG12 ILE 100 + HG2 GLN 101 OK 36 99 - 36 - 4090/1.8=5, 2.1/3504=4...(16) HB3 LEU 122 - HG2 GLN 401 lone 9 100 - 9 - 4090/1.8=1, 1198/3.5=1 HB3 LEU 122 - HG2 GLN 101 lone 9 100 - 9 - 4090/1.8=1, 1198/3.5=1 HB2 LEU 96 - QG GLN 405 lone 3 43 - 8 - ~3600=2, 3.1/3503=1 HB2 LEU 96 - QG GLN 105 lone 3 43 - 8 - ~3600=1, 3.1/3503=1 HG12 ILE 100 - QG GLN 405 lone 2 68 - 4 - HG12 ILE 100 - QG GLN 105 lone 2 68 - 4 - QG ARG 74 - HG2 GLN 401 lone 2 89 - 3 - QG ARG 74 - HG2 GLN 101 lone 2 89 - 2 - QG ARG 66 - HG2 GLN 401 lone 2 78 - 3 - QG ARG 66 - HG2 GLN 101 lone 2 78 - 3 - QB ALA 63 - HG2 GLN 401 lone 2 83 - 2 - QB ALA 63 - HG2 GLN 101 lone 1 83 - 2 - HB3 LEU 122 - QG GLN 405 lone 1 71 - 2 - HB3 LEU 122 - QG GLN 105 lone 1 71 - 2 - QG ARG 74 - QG GLN 405 lone 1 57 - 1 - QG ARG 74 - QG GLN 105 lone 1 57 - 1 - ?HB3 LEU 73 - HG2 GLN 401 lone 0 53 - 1 - ?HB3 LEU 73 - HG2 GLN 101 lone 0 53 - 1 - QG ARG 66 - QG GLN 105 lone 0 48 - 1 - QG ARG 66 - QG GLN 405 lone 0 48 - 1 - QB ALA 63 - QG GLN 405 lone 0 52 - 1 - QB ALA 63 - QG GLN 105 lone 0 52 - 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 = 0.73: QB ALA 102 + HG2 GLN 401 OK 39 76 - 52 - 4091/1.8=11, ~4104=7...(14) QB ALA 102 + HG2 GLN 101 OK 38 76 - 51 - 4091/1.8=11, 2.1/1588=7...(13) QB ALA 102 + QG GLN 405 OK 16 46 - 34 - ~1591=6, ~496=6, ~1587=5...(9) QB ALA 102 + QG GLN 105 OK 16 46 - 34 - ~1591=6, ~496=6, ~1587=5...(9) HG3 ARG 78 - HG2 GLN 101 lone 8 97 - 8 - 4.9/1032=2, 2.9/2783=2 HG3 ARG 78 - HG2 GLN 401 lone 7 97 - 8 - 4.9/1032=2, 2.9/2783=2 HB3 LEU 118 - HG2 GLN 401 lone 6 100 - 6 - 4091/1.8=2 HB3 LEU 118 - HG2 GLN 101 lone 5 100 - 5 - 4091/1.8=1 HB3 LEU 118 - QG GLN 405 lone 3 70 - 4 - HB3 LEU 118 - QG GLN 105 lone 3 70 - 4 - QB ALA 42 - HG2 GLN 401 lone 2 68 - 2 - QB ALA 42 - HG2 GLN 101 lone 1 68 - 2 - ?HB3 LEU 73 - HG2 GLN 401 lone 1 67 - 1 - ?HB3 LEU 73 - HG2 GLN 101 lone 1 67 - 1 - HG3 ARG 78 - QG GLN 405 lone 1 66 - 1 - HG3 ARG 78 - QG GLN 105 lone 1 66 - 1 - QB ALA 42 - QG GLN 105 lone 0 41 - 1 - QB ALA 42 - QG GLN 405 lone 0 41 - 1 - ?HB3 LEU 73 - QG GLN 405 lone 0 40 - 1 - ?HB3 LEU 73 - QG GLN 105 lone 0 40 - 1 - HB3 LYS 80 - HG2 GLN 401 lone 0 60 - 1 - HB3 LYS 80 - HG2 GLN 101 lone 0 60 - 1 - HB3 LYS 80 - QG GLN 405 lone 0 35 - 1 - HB3 LYS 80 - QG GLN 105 lone 0 35 - 0 - Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 3 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 71 100 - 71 - 3.0=57, 1.8/3511=10...(12) HB2 GLN 101 + HG2 GLN 401 OK 46 100 - 46 - 437=8, 1.8/3511=6...(20) HG3 GLN 101 - HG2 GLN 401 OK 44 100 - 45 - 4087=8, 3.0/437=4...(17) QB GLU 99 - HG2 GLN 401 lone 7 97 - 8 - 3.3/1192=1, 2.5/4095=1 QB GLU 99 - HG2 GLN 101 lone 6 97 - 7 - 3.3/1192=1 HG3 GLN 101 - QG GLN 405 lone 6 70 - 8 - 1229/2.3=1, 4087=1 HB3 PRO 97 - HG2 GLN 401 lone 5 81 - 7 - 2.3/3518=5 HG3 GLN 101 - QG GLN 105 lone 5 70 - 8 - 1229/2.3=1, 4087=1 HB2 GLU 125 - HG2 GLN 401 lone 5 100 - 5 - HB2 GLU 125 - HG2 GLN 101 lone 5 100 - 5 - HB2 GLN 101 - QG GLN 405 lone 5 71 - 7 - 1229/2.3=1 HB2 GLN 101 - QG GLN 105 lone 5 71 - 7 - 1229/2.3=1 HB3 PRO 58 - HG2 GLN 401 lone 4 85 - 5 - HB3 PRO 58 - HG2 GLN 101 lone 4 85 - 4 - HB3 PRO 97 - HG2 GLN 101 lone 3 81 - 4 - 2.3/3518=2 HB3 PRO 58 - QG GLN 405 lone 2 53 - 4 - HB3 PRO 58 - QG GLN 105 lone 2 53 - 4 - HG LEU 68 - HG2 GLN 401 lone 2 90 - 2 - HG LEU 68 - HG2 GLN 101 lone 1 90 - 2 - HB2 GLU 41 - HG2 GLN 401 lone 1 100 - 1 - HB2 GLU 41 - HG2 GLN 101 lone 1 100 - 1 - HG LEU 68 - QG GLN 105 lone 1 58 - 2 - HG LEU 68 - QG GLN 405 lone 1 58 - 2 - HB3 PRO 97 - QG GLN 405 lone 1 50 - 1 - HB3 PRO 97 - QG GLN 105 lone 1 50 - 1 - QG PRO 38 - HG2 GLN 401 lone 1 97 - 1 - QG PRO 126 - HG2 GLN 401 lone 1 96 - 1 - QG PRO 126 - HG2 GLN 101 lone 1 96 - 1 - QG PRO 38 - HG2 GLN 101 lone 1 97 - 1 - QB GLU 99 - QG GLN 405 lone 0 66 - 1 - QB GLU 99 - QG GLN 105 lone 0 66 - 1 - QG PRO 38 - QG GLN 405 lone 0 66 - 1 - QG PRO 38 - QG GLN 105 lone 0 66 - 1 - QG PRO 126 - QG GLN 405 lone 0 63 - 0 - QG PRO 126 - QG GLN 105 lone 0 63 - 0 - HB3 PRO 38 - HG2 GLN 401 lone 0 73 - 0 - HB2 GLU 125 - QG GLN 405 lone 0 70 - 0 - HB2 GLU 125 - QG GLN 105 lone 0 70 - 0 - HB3 PRO 38 - HG2 GLN 101 lone 0 73 - 0 - HB3 PRO 38 - QG GLN 405 lone 0 45 - 0 - HB3 PRO 38 - QG GLN 105 lone 0 45 - 0 - HB2 GLU 41 - QG GLN 405 lone 0 70 - 0 - HB2 GLU 41 - QG GLN 105 lone 0 70 - 0 - Peak 4099 from c13no.peaks (1.96, 2.05, 34.43 ppm; 3.19 A): 2 out of 30 assignments used, quality = 0.98: HB3 GLN 101 + HG3 GLN 101 OK 96 96 - 100 - 3.0=100 HB3 GLN 101 + HG3 GLN 401 OK 61 96 - 64 - 3.0/4089=9, 3511/1.8=9...(25) HB VAL 104 - HG3 GLN 401 OK 18 100 - 18 - ~3596=4, 3598/3.9=3...(6) HB VAL 104 - HG3 GLN 101 OK 17 100 - 17 - ~3596=4, 3598/3.9=3...(6) HB3 PRO 98 - HG3 GLN 401 poor 10 68 - 14 - 2.3/4094=3, ~4095=2...(6) HB3 PRO 98 - HG3 GLN 101 poor 9 68 - 13 - 2.3/4094=2, ~4095=2...(6) 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 3 63 - 5 - HG LEU 122 - HG3 GLN 101 lone 3 63 - 4 - HG LEU 118 - HG3 GLN 401 lone 2 63 - 3 - HB2 LEU 65 - HG3 GLN 401 lone 2 90 - 2 - HG LEU 118 - HG3 GLN 101 lone 2 63 - 3 - HB2 LEU 65 - HG3 GLN 101 lone 2 90 - 2 - QB GLU 76 - HG3 GLN 401 lone 1 63 - 2 - QB GLU 76 - HG3 GLN 101 lone 1 63 - 2 - HB3 PRO 126 - HG3 GLN 401 lone 1 85 - 1 - HB3 PRO 126 - HG3 GLN 101 lone 1 85 - 1 - QB ARG 123 - HG3 GLN 401 lone 1 97 - 1 - QB ARG 123 - HG3 GLN 101 lone 1 97 - 1 - QB ARG 70 - HG3 GLN 401 lone 1 90 - 1 - QB ARG 70 - HG3 GLN 101 lone 1 90 - 1 - HB2 PRO 109 - HG3 GLN 401 lone 0 63 - 1 - HB2 PRO 109 - HG3 GLN 101 lone 0 63 - 1 - QG PRO 75 - HG3 GLN 401 lone 0 73 - 1 - QG PRO 75 - HG3 GLN 101 lone 0 73 - 1 - HB2 GLU 53 - HG3 GLN 401 lone 0 97 - 0 - HB2 GLU 53 - HG3 GLN 101 lone 0 97 - 0 - 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 - 3.5=100 HE22 GLN 101 + HG3 GLN 401 OK 75 99 - 76 - 1203/1.8=13, 1.7/4103=12...(17) HE22 GLN 105 - HG3 GLN 401 OK 20 97 - 21 - 1229=7, 1229/2.9=4...(5) HE22 GLN 105 - HG3 GLN 101 OK 19 97 - 20 - 1229=7, 1229/3.0=4...(5) HE22 GLN 71 - HG3 GLN 401 lone 1 87 - 1 - HE22 GLN 71 - HG3 GLN 101 lone 1 87 - 1 - Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.25 A): 6 out of 8 assignments used, quality = 0.93: H LEU 96 + HG3 GLN 401 OK 64 97 - 66 - 462/3.9=16, 4.6/4092=12...(17) H LEU 96 + HG3 GLN 101 OK 62 97 - 64 - 462/3.9=16, 4.6/4092=11...(16) QD PHE 92 + HG3 GLN 401 OK 19 99 - 19 - 3521/3.9=3, 148/4092=3...(7) QD PHE 92 + HG3 GLN 101 OK 18 99 - 18 - 3521/3.9=3, 148/4092=2...(7) HE22 GLN 59 + HG3 GLN 401 OK 14 97 - 14 - 1.7/4103=2, 3521/3.9=2...(5) HE22 GLN 59 + HG3 GLN 101 OK 13 97 - 14 - 3521/3.9=2, 1.7/4103=2...(5) HE22 GLN 107 - HG3 GLN 401 lone 2 71 - 3 - HE22 GLN 107 - HG3 GLN 101 lone 2 71 - 3 - Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.04 A): 4 out of 12 assignments used, quality = 0.96: H ILE 100 + HG3 GLN 401 OK 62 100 - 62 - 244/3.9=9, 3532/2.9=9...(19) H ARG 103 + HG3 GLN 401 OK 55 100 - 55 - 3.6/4091=13, 4.7/4104=12...(13) H ILE 100 + HG3 GLN 101 OK 54 100 - 55 - 4.5/4105=9, 244/3.9=9...(15) H ARG 103 + HG3 GLN 101 OK 51 100 - 51 - 3.6/4091=13, 4.7/4104=11...(11) QE PHE 47 - HG3 GLN 401 lone 8 97 - 8 - 3529/2.9=1, 3532/2.9=1...(4) QE PHE 47 - HG3 GLN 101 lone 7 97 - 7 - 3529/3.0=1, 3532/3.0=1 H TRP 72 - HG3 GLN 401 lone 6 95 - 7 - 244/3.9=1 HZ2 TRP 72 - HG3 GLN 401 lone 6 99 - 6 - HZ2 TRP 72 - HG3 GLN 101 lone 6 99 - 5 - H TRP 72 - HG3 GLN 101 lone 5 95 - 6 - 244/3.9=1 H GLU 67 - HG3 GLN 401 lone 5 60 - 9 - 4.6/4105=1 H GLU 67 - HG3 GLN 101 lone 5 60 - 8 - 4.6/4105=1 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 - 3.5=100 HE21 GLN 101 + HG3 GLN 401 OK 71 100 - 72 - 1194/1.8=13, 1.7/4100=11...(17) H ALA 95 - HG3 GLN 401 OK 18 97 - 19 - 4.6/4101=5, 447/3.5=5...(5) H ALA 95 - HG3 GLN 101 OK 17 97 - 18 - 447/3.5=5, 4.6/4101=5...(5) HE21 GLN 59 - HG3 GLN 401 OK 10 99 - 10 - 1.7/4101=2, 4107/1.8=2 HE21 GLN 59 - HG3 GLN 101 lone 9 99 - 10 - 4107/1.8=1, 1.7/4101=1 H LEU 122 - HG3 GLN 401 lone 4 83 - 5 - H LEU 122 - HG3 GLN 101 lone 4 83 - 5 - H GLY 57 - HG3 GLN 401 lone 3 98 - 3 - 824/1.8=1 H GLY 57 - HG3 GLN 101 lone 3 98 - 3 - 824/1.8=1 HE21 GLN 64 - HG3 GLN 401 lone 3 65 - 5 - ~923=1 HE21 GLN 64 - HG3 GLN 101 lone 3 65 - 5 - ~923=1 H PHE 47 - HG3 GLN 401 lone 1 71 - 1 - H PHE 47 - HG3 GLN 101 lone 1 71 - 1 - Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.67 A): 2 out of 4 assignments used, quality = 0.95: H ALA 102 + HG3 GLN 401 OK 78 100 - 78 - 3.6/4089=16, 2.9/4091=13...(18) H ALA 102 + HG3 GLN 101 OK 75 100 - 75 - 3.6/4089=20, 3530/3.0=17...(15) H GLY 106 - HG3 GLN 401 OK 14 96 - 14 - 1227/1.8=3, 3525/3.9=2...(6) H GLY 106 - HG3 GLN 101 OK 13 96 - 13 - 1227/1.8=2, 3525/3.9=2...(6) Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 2 out of 12 assignments used, quality = 0.97: H GLN 101 + HG3 GLN 101 OK 85 100 - 85 - 4.9=57, 3.0/4089=18...(14) H GLN 101 + HG3 GLN 401 OK 79 100 - 79 - 3.0/4089=15, 471/3.9=10...(23) H ALA 116 - HG3 GLN 401 OK 21 100 - 21 - ~8138=4, 4109/1.8=3...(8) H ALA 116 - HG3 GLN 101 OK 19 100 - 19 - ~8138=4, 4109/1.8=3...(8) H LEU 89 - HG3 GLN 401 OK 14 99 - 15 - 4109/1.8=2, 471/3.9=2...(6) H LEU 68 - HG3 GLN 401 OK 13 97 - 14 - 974/2.9=2, 4109/1.8=2...(4) H GLN 59 - HG3 GLN 401 OK 13 96 - 13 - 163/3.5=2, 4109/1.8=2...(4) H LEU 89 - HG3 GLN 101 OK 12 99 - 12 - 471/3.9=2, 4109/1.8=2...(5) H LEU 68 - HG3 GLN 101 OK 12 97 - 12 - 974/3.0=2, 4109/1.8=1 H GLN 59 - HG3 GLN 101 OK 11 96 - 12 - 163/3.5=2, 4109/1.8=2 H GLY 127 - HG3 GLN 401 lone 3 96 - 3 - H GLY 127 - HG3 GLN 101 lone 3 96 - 3 - 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 - 3.5=100 HE22 GLN 101 + HG2 GLN 401 OK 67 99 - 68 - 1203=13, 1.7/1194=12...(16) HE22 GLN 105 + QG GLN 105 OK 65 65 - 100 - 2.3=100 HE22 GLN 105 - QG GLN 405 OK 33 65 - 51 - 1228=9, 636/2.3=8...(16) HE22 GLN 105 - HG2 GLN 401 OK 18 97 - 19 - 1229/1.8=4, 1228=4...(4) HE22 GLN 105 - HG2 GLN 101 OK 18 97 - 19 - 1229/1.8=4, 1228=3...(4) HE22 GLN 101 - QG GLN 405 lone 4 68 - 6 - 3.5/4087=1 HE22 GLN 101 - QG GLN 105 lone 4 68 - 6 - 3.5/4087=1 HE22 GLN 71 - HG2 GLN 401 lone 1 87 - 1 - HE22 GLN 71 - HG2 GLN 101 lone 1 87 - 1 - HE22 GLN 71 - QG GLN 405 lone 0 55 - 0 - HE22 GLN 71 - QG GLN 105 lone 0 55 - 0 - 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 - 3.5=100 HE21 GLN 101 + HG2 GLN 401 OK 67 100 - 68 - 1194=15, 1.7/1203=10...(17) H ALA 95 - HG2 GLN 401 OK 17 97 - 18 - 447/3.5=4, 4.6/1183=3...(6) H ALA 95 - HG2 GLN 101 OK 17 97 - 18 - 447/3.5=4, 4.6/1183=3...(6) HE21 GLN 59 - HG2 GLN 401 lone 10 99 - 10 - 4103/1.8=1 HE21 GLN 59 - HG2 GLN 101 lone 9 99 - 9 - 4103/1.8=1 HE21 GLN 101 - QG GLN 405 lone 5 70 - 7 - 3.5/4087=1 HE21 GLN 101 - QG GLN 105 lone 5 70 - 6 - 3.5/4087=1 H GLY 57 - HG2 GLN 401 lone 4 98 - 4 - H GLY 57 - HG2 GLN 101 lone 4 98 - 4 - H LEU 122 - HG2 GLN 401 lone 4 83 - 4 - H LEU 122 - HG2 GLN 101 lone 4 83 - 4 - HE21 GLN 64 - HG2 GLN 401 lone 3 65 - 5 - 1.7/923=2, 914=1 HE21 GLN 64 - HG2 GLN 101 lone 3 65 - 5 - 1.7/923=2, 914=1 H ALA 95 - QG GLN 105 lone 3 65 - 5 - 447/2.3=2 H ALA 95 - QG GLN 405 lone 3 65 - 4 - 447/2.3=1 HE21 GLN 59 - QG GLN 405 lone 2 68 - 3 - HE21 GLN 59 - QG GLN 105 lone 2 68 - 2 - H GLY 57 - QG GLN 405 lone 2 67 - 2 - H GLY 57 - QG GLN 105 lone 2 67 - 2 - H LEU 122 - QG GLN 405 lone 1 52 - 2 - H LEU 122 - QG GLN 105 lone 1 52 - 2 - H PHE 47 - QG GLN 405 lone 1 43 - 2 - H PHE 47 - QG GLN 105 lone 1 43 - 2 - 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 = 0.96: H ALA 102 + HG2 GLN 401 OK 74 100 - 74 - 4104/1.8=15, 3.6/656=14...(17) H ALA 102 + HG2 GLN 101 OK 69 100 - 69 - 3.6/656=16, 3530/3.0=15...(15) H GLY 106 + QG GLN 105 OK 55 63 - 87 - 4.7=83, 3.6/460=11...(5) H ALA 102 - QG GLN 405 OK 25 70 - 36 - ~1591=7, ~1223=7, ~496=6...(8) H ALA 102 - QG GLN 105 OK 25 70 - 36 - ~1591=7, ~1223=7, ~496=6...(8) H GLY 106 - QG GLN 405 OK 18 63 - 30 - 3.6/460=6, 3.7/463=5...(9) H GLY 106 - HG2 GLN 401 OK 16 96 - 17 - 4104/1.8=3, 1227=2...(7) H GLY 106 - HG2 GLN 101 OK 16 96 - 17 - 4104/1.8=2, 1227=2...(7) Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 3.81 A): 2 out of 24 assignments used, quality = 0.94: H GLN 101 + HG2 GLN 101 OK 80 100 - 80 - 4.9=47, 3.0/656=15...(13) H GLN 101 + HG2 GLN 401 OK 72 100 - 72 - 3.0/656=13, 4105/1.8=9...(21) H ALA 116 - HG2 GLN 401 OK 21 100 - 21 - 2.9/8138=5, 4105/1.8=2...(8) H ALA 116 - HG2 GLN 101 OK 19 100 - 19 - 2.9/8138=5, 4105/1.8=2...(8) H LEU 89 - HG2 GLN 401 OK 13 99 - 13 - 4105/1.8=2, 471/3.9=1...(6) H GLN 59 - HG2 GLN 401 OK 12 96 - 13 - 163/3.5=2, 4105/1.8=1 H GLN 59 - HG2 GLN 101 OK 11 96 - 12 - 163/3.5=2, 4105/1.8=1 H LEU 68 - HG2 GLN 401 OK 11 97 - 12 - 974/2.9=2, 4105/1.8=2 H LEU 89 - HG2 GLN 101 OK 11 99 - 11 - 4105/1.8=1, 471/3.9=1 H LEU 68 - HG2 GLN 101 OK 10 97 - 10 - 974/3.0=2, 4105/1.8=1 H GLN 101 - QG GLN 405 lone 5 70 - 8 - 3.0/656=1, 4.7/4108=1 H GLN 101 - QG GLN 105 lone 5 70 - 8 - 3.0/656=1, 4.7/4108=1 H GLN 59 - QG GLN 405 lone 4 63 - 7 - H GLN 59 - QG GLN 105 lone 4 63 - 6 - H GLY 127 - HG2 GLN 401 lone 2 96 - 2 - H GLY 127 - HG2 GLN 101 lone 2 96 - 2 - H ALA 116 - QG GLN 405 lone 2 70 - 3 - H LEU 68 - QG GLN 105 lone 2 65 - 3 - H ALA 116 - QG GLN 105 lone 2 70 - 3 - H LEU 68 - QG GLN 405 lone 2 65 - 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 39 93 - 42 - 55=14, 229/2.1=5...(13) Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 4 out of 30 assignments used, quality = 0.96: HD2 PRO 97 + QD TYR 352 OK 58 100 - 58 - 4.7/8183=12, 1.8/241=9...(18) HD2 PRO 97 + QD TYR 52 OK 54 100 - 54 - 1.8/241=9, 3423/2.2=7...(16) HD3 PRO 58 + QD TYR 352 OK 53 100 - 53 - 3.6/42=7, 1.8/41=7...(18) HD3 PRO 58 + QD TYR 52 OK 53 100 - 53 - 3.6/42=7, 1.8/41=7...(18) HA GLU 54 - QD TYR 52 OK 44 97 - 46 - 2183/2.2=12, 2184=8...(13) HA GLU 54 - QD TYR 352 OK 44 97 - 46 - 2183/2.2=12, 2184=8...(12) HD3 PRO 112 - QD TYR 52 lone 5 93 - 6 - 3.0/244=1 HD3 PRO 112 - QD TYR 352 lone 5 93 - 5 - 3.0/244=1 HD3 PRO 98 - QD TYR 52 lone 4 92 - 4 - HD3 PRO 98 - QD TYR 352 lone 4 92 - 4 - HA ARG 66 - QD TYR 52 lone 4 83 - 5 - HA ARG 66 - QD TYR 352 lone 4 83 - 4 - HA VAL 104 - QD TYR 52 lone 3 76 - 4 - HA VAL 104 - QD TYR 352 lone 3 76 - 4 - HD2 PRO 40 - QD TYR 352 lone 3 71 - 4 - HD2 PRO 40 - QD TYR 52 lone 3 71 - 4 - HA GLU 113 - QD TYR 52 lone 3 78 - 3 - HA GLU 113 - QD TYR 352 lone 3 78 - 3 - HD2 PRO 126 - QD TYR 52 lone 2 100 - 2 - HD2 PRO 126 - QD TYR 352 lone 2 100 - 2 - HA ARG 48 - QD TYR 52 lone 2 93 - 2 - HA ARG 48 - QD TYR 352 lone 2 93 - 2 - HA2 GLY 110 - QD TYR 52 lone 1 100 - 1 - HA2 GLY 110 - QD TYR 352 lone 1 100 - 1 - HA GLU 81 - QD TYR 52 lone 1 95 - 1 - HA GLU 81 - QD TYR 352 lone 1 95 - 1 - HA LYS 80 - QD TYR 52 lone 1 57 - 1 - HA LYS 80 - QD TYR 352 lone 1 57 - 1 - QA GLY 128 - QD TYR 352 lone 0 87 - 0 - QA GLY 128 - QD TYR 52 lone 0 87 - 0 - 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...(8) HA TYR 52 + QD TYR 352 OK 50 100 - 50 - 2.5/242=9, 3.0/62=7...(15) HD2 PRO 58 + QD TYR 352 OK 41 98 - 42 - 3.6/42=6, 1.8/2161=5...(17) HD2 PRO 58 + QD TYR 52 OK 41 98 - 42 - 3.6/42=6, 1.8/2161=5...(17) HA GLU 114 - QD TYR 52 lone 5 95 - 5 - HA GLU 114 - QD TYR 352 lone 5 95 - 5 - HA ALA 63 - QD TYR 352 lone 4 100 - 4 - HA ALA 63 - QD TYR 52 lone 4 100 - 4 - HA GLN 64 - QD TYR 52 lone 3 83 - 4 - HA GLN 64 - QD TYR 352 lone 3 83 - 4 - HA GLU 85 - QD TYR 52 lone 1 65 - 1 - HA GLU 85 - QD TYR 352 lone 1 65 - 1 - Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.78: HA PRO 58 + QD TYR 352 OK 53 96 - 55 - 46/2.2=17, 3.6/2161=9...(14) HA PRO 58 + QD TYR 52 OK 53 96 - 55 - 46/2.2=17, 3.6/2161=9...(14) HA ARG 78 - QD TYR 352 lone 9 97 - 9 - 46/2.2=2, 274/2.1=1 HA ARG 78 - QD TYR 52 lone 9 97 - 9 - 46/2.2=2, 274/2.1=1 Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 6 out of 10 assignments used, quality = 0.86: HA THR 56 + QD TYR 352 OK 34 95 - 36 - 3.2/248=8, 47/2.2=7...(7) HA THR 56 + QD TYR 52 OK 34 95 - 36 - 3.2/248=8, 47/2.2=7...(7) HB THR 56 + QD TYR 352 OK 26 73 - 35 - 2.1/248=10, ~1769=7...(7) HB THR 56 + QD TYR 52 OK 26 73 - 35 - 2.1/248=10, ~1769=7...(7) HA ALA 55 + QD TYR 52 OK 24 95 - 26 - 2.1/247=10, ~235=5...(5) HA ALA 55 + QD TYR 352 OK 24 95 - 26 - 2.1/247=10, ~235=5...(5) HA ALA 117 - QD TYR 352 lone 5 71 - 7 - ~57=2, ~1289=2 HA ALA 117 - QD TYR 52 lone 5 71 - 7 - ~57=2, ~1289=2 HA3 GLY 110 - QD TYR 52 lone 1 93 - 1 - HA3 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 = 0.71: HA PRO 58 + QE TYR 352 OK 46 99 - 46 - 42/2.2=11, 2.3/230=9...(14) HA PRO 58 + QE TYR 52 OK 46 99 - 46 - 42/2.2=11, 2.3/230=9...(14) HA ARG 78 - QE TYR 352 lone 6 90 - 7 - 42/2.2=2 HA ARG 78 - QE TYR 52 lone 6 90 - 6 - 42/2.2=2 HA GLU 125 - QE TYR 352 lone 2 65 - 3 - HA GLU 125 - QE TYR 52 lone 2 65 - 3 - Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 6 out of 10 assignments used, quality = 0.87: HA THR 56 + QE TYR 352 OK 37 95 - 39 - 3.2/1769=10, 3.6/400=8...(10) HA THR 56 + QE TYR 52 OK 36 95 - 38 - 3.2/1769=10, 3.6/400=8...(10) HA ALA 55 + QE TYR 352 OK 25 95 - 26 - 2.1/235=9, ~247=6...(7) HA ALA 55 + QE TYR 52 OK 25 95 - 26 - 2.1/235=9, ~247=6...(7) HB THR 56 + QE TYR 352 OK 24 73 - 32 - 2.1/1769=11, 4.4/400=7...(5) HB THR 56 + QE TYR 52 OK 23 73 - 32 - 2.1/1769=11, ~248=7...(5) HA ALA 117 - QE TYR 352 lone 5 71 - 7 - 2.9/57=4 HA ALA 117 - QE TYR 52 lone 5 71 - 7 - 2.9/57=4 HA3 GLY 110 - QE TYR 352 lone 1 93 - 1 - HA3 GLY 110 - QE TYR 52 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 = 0.96: HA TYR 52 + QE TYR 352 OK 58 100 - 58 - 2069/2.2=11, 2.5/229=10...(12) HA TYR 52 + QE TYR 52 OK 58 100 - 58 - 5.7=23, 2.5/229=14...(9) HD2 PRO 58 + QE TYR 352 OK 53 92 - 58 - 3.6/46=10, 3.0/230=8...(14) HD2 PRO 58 + QE TYR 52 OK 53 92 - 57 - 3.6/46=10, 3.0/230=8...(13) HA GLU 114 - QE TYR 52 poor 9 85 - 11 - 4.0/2190=2, 2068=1 HA GLU 114 - QE TYR 352 poor 9 85 - 11 - 4.0/2190=2, 2068=1 HA GLN 64 - QE TYR 352 lone 6 93 - 6 - 5.1/58=2 HA GLN 64 - QE TYR 52 lone 6 93 - 6 - 5.1/58=2 HA ALA 63 - QE TYR 352 lone 6 100 - 6 - 3.0/57=2 HA ALA 63 - QE TYR 52 lone 6 100 - 6 - 3.0/57=2 HA ALA 102 - QE TYR 352 lone 4 68 - 5 - 3.6/56=2, 2.1/235=1 HA ALA 102 - QE TYR 52 lone 3 68 - 5 - 3.6/56=2, 2.1/235=1 HD2 PRO 112 - QE TYR 352 lone 3 65 - 4 - 3.0/233=2 HD2 PRO 112 - QE TYR 52 lone 3 65 - 4 - 3.0/233=2 HA ARG 74 - QE TYR 352 lone 1 68 - 1 - HA ARG 74 - QE TYR 52 lone 1 68 - 1 - Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 5 out of 28 assignments used, quality = 0.96: HD2 PRO 97 + QE TYR 352 OK 53 99 - 54 - 4.7/8182=10, 3426/2.2=7...(16) HD2 PRO 97 + QE TYR 52 OK 49 99 - 50 - 3426/2.2=6, 2.3/3429=6...(15) HD3 PRO 58 + QE TYR 352 OK 46 97 - 47 - 3.6/46=8, 2161/2.2=7...(12) HD3 PRO 58 + QE TYR 52 OK 45 97 - 47 - 3.6/46=8, 2161/2.2=7...(12) HA GLU 54 + QE TYR 52 OK 44 99 - 44 - 2183=14, 2184/2.2=7...(8) HA GLU 54 - QE TYR 352 OK 44 99 - 44 - 2183=14, 2184/2.2=7...(9) HD3 PRO 98 - QE TYR 352 lone 7 97 - 8 - 3.8/232=2 HD3 PRO 98 - QE TYR 52 lone 7 97 - 8 - 3.8/232=2 HD3 PRO 112 - QE TYR 352 lone 5 85 - 6 - 3.0/233=1 HD3 PRO 112 - QE TYR 52 lone 5 85 - 6 - 3.0/233=1 HD2 PRO 126 - QE TYR 52 lone 3 100 - 3 - HD2 PRO 126 - QE TYR 352 lone 3 100 - 3 - HA ARG 66 - QE TYR 352 lone 3 71 - 4 - HA VAL 104 - QE TYR 352 lone 3 63 - 4 - HA ARG 66 - QE TYR 52 lone 3 71 - 4 - HA VAL 104 - QE TYR 52 lone 3 63 - 4 - 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 2 65 - 3 - HA GLU 113 - QE TYR 52 lone 2 65 - 3 - HA ARG 48 - QE TYR 52 lone 2 98 - 2 - HA ARG 48 - QE TYR 352 lone 2 98 - 2 - HA2 GLY 110 - QE TYR 352 lone 1 99 - 1 - HA2 GLY 110 - QE TYR 52 lone 1 99 - 1 - HA GLU 81 - QE TYR 352 lone 1 99 - 1 - HA GLU 81 - QE TYR 52 lone 1 99 - 1 - QA GLY 128 - QE TYR 352 lone 0 95 - 0 - QA GLY 128 - QE TYR 52 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 = 0.52: HA TRP 72 + HD1 TRP 72 OK 36 85 - 42 - 4.6=30, 3.0/220=7...(6) HA TRP 72 + HD1 TRP 372 OK 25 85 - 30 - 3.0/219=6, 231/3.9=5...(10) HA ASP 37 - HD1 TRP 72 lone 0 65 - 0 - HA ASP 37 - HD1 TRP 372 lone 0 65 - 0 - Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A): 0 out of 4 assignments used, low quality = 0.42: HA PRO 40 - HD1 TRP 372 OK 24 99 - 25 - 2.2/1567=10, 3.8/222=5...(8) HA PRO 40 - HD1 TRP 72 OK 24 99 - 24 - 2.2/1567=9, 3.8/222=5...(8) HA HIS 51 - HD1 TRP 372 lone 2 76 - 2 - HA HIS 51 - HD1 TRP 72 lone 2 76 - 2 - Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 4 out of 12 assignments used, quality = 0.50: HA LEU 87 + HD1 TRP 372 OK 19 76 - 25 - 4.0/8274=5, 2.9/363=3...(9) HA LEU 87 + HD1 TRP 72 OK 19 76 - 25 - 4.0/8274=5, 2.9/363=3...(9) HA GLU 41 + HD1 TRP 372 OK 13 99 - 13 - 5.0/1567=9, 160/54=1 HA GLU 41 + HD1 TRP 72 OK 13 99 - 13 - 5.0/1567=9, 160/54=1 HA ALA 95 - HD1 TRP 372 lone 6 71 - 8 - 2.1/223=3, ~258=1 HA ALA 95 - HD1 TRP 72 lone 6 71 - 8 - 2.1/223=3, ~258=1 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 - 1 - HA SER 79 - HD1 TRP 72 lone 1 65 - 1 - 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): 8 out of 12 assignments used, quality = 0.81: HA ALA 43 + HD1 TRP 72 OK 35 100 - 36 - 2.1/1651=18, 3.6/54=14...(4) HA ALA 43 + HD1 TRP 372 OK 35 100 - 35 - 2.1/1651=17, 3.6/54=14...(4) HA2 GLY 39 + HD1 TRP 372 OK 16 85 - 19 - 4.8/51=13, 1511/1567=1...(4) HA2 GLY 39 + HD1 TRP 72 OK 16 85 - 19 - 4.8/51=13, 1511/1567=1...(4) HA ALA 42 + HD1 TRP 72 OK 12 90 - 13 - 5.0/1651=10 HA ALA 42 + HD1 TRP 372 OK 12 90 - 13 - 5.0/223=10 HA GLU 90 + HD1 TRP 372 OK 10 99 - 10 - 3.6/104=8, 139/5.0=1 HA GLU 90 + HD1 TRP 72 OK 10 99 - 10 - 3.6/104=8, 139/5.0=1 HA LEU 68 - HD1 TRP 72 lone 4 73 - 5 - 139/5.0=2, ~256=1 HA LEU 68 - HD1 TRP 372 lone 4 73 - 5 - 139/5.0=2, ~256=1 HA LEU 96 - HD1 TRP 372 lone 3 76 - 4 - HA LEU 96 - HD1 TRP 72 lone 3 76 - 4 - 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 - 3.6/223=12, 647=8...(10) H ARG 44 + HD1 TRP 72 OK 33 87 - 38 - 3.6/223=11, 647=8...(10) H GLU 54 - HD1 TRP 372 lone 4 99 - 4 - H GLU 54 - HD1 TRP 72 lone 4 99 - 4 - H GLU 53 - HD1 TRP 372 lone 2 100 - 2 - H GLU 53 - HD1 TRP 72 lone 2 100 - 2 - 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 43 100 - 43 - 39=14, 2.1/229=5...(12) Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 0 out of 10 assignments used, low quality = 0.44: H ILE 100 - QE TYR 352 OK 29 81 - 36 - 5.0/8114=20, 4.0/237=5...(5) H ILE 100 - QE TYR 52 OK 21 81 - 26 - 5.0/3485=9, 4.0/237=3...(6) H ARG 103 - QE TYR 352 poor 9 90 - 10 - 3.6/235=1, 3.8/233=1, 284/8182=1 H ARG 103 - QE TYR 52 poor 9 90 - 10 - 3.6/235=1, 3.8/233=1, 284/8182=1 H TRP 72 - QE TYR 352 lone 7 100 - 7 - 1705/235=2 H TRP 72 - QE TYR 52 lone 7 100 - 7 - 1705/235=2 QE PHE 47 - QE TYR 352 lone 4 63 - 6 - 6.5/58=1, 310/3.9=1 QE PHE 47 - QE TYR 52 lone 4 63 - 6 - 6.5/58=1, 310/3.9=1 HZ2 TRP 72 - QE TYR 352 lone 3 73 - 4 - HZ2 TRP 72 - QE TYR 52 lone 3 73 - 3 - Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 10 assignments used, low quality = 0.34: H ALA 117 - QE TYR 352 OK 14 93 - 15 - 1289/3.9=3, 577/5.7=1 H ALA 117 - QE TYR 52 OK 14 93 - 15 - 1289/3.9=3, 577/5.7=1 H HIS 51 - QE TYR 352 OK 11 81 - 13 - 63/2.2=3, 148/6.5=3, 787/8176=2 H HIS 51 - QE TYR 52 poor 9 81 - 11 - 63/2.2=3, 787/8176=2 H ALA 63 - QE TYR 352 poor 9 87 - 10 - 178/871=2, 178/871=2, 63/2.2=1 H ALA 63 - QE TYR 52 poor 9 87 - 10 - 178/871=2, 178/871=2, 63/2.2=1 H GLY 94 - QE TYR 52 lone 5 60 - 8 - 1725/8176=3 H GLY 94 - QE TYR 352 lone 5 60 - 8 - 1725/8176=3, 1181/239=1 H GLU 90 - QE TYR 52 lone 3 100 - 3 - H GLU 90 - QE TYR 352 lone 3 100 - 3 - Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 8 assignments used, low quality = 0.39: H LEU 122 - QE TYR 352 OK 12 100 - 12 - 1328/3975=2, 3978/8189=2...(4) H LEU 122 - QE TYR 52 OK 12 100 - 12 - 1328/3975=2, 1328/3975=2...(4) HE21 GLN 64 - QE TYR 52 OK 11 100 - 11 - 1772/1769=2, 1772/1769=2 HE21 GLN 64 - QE TYR 352 OK 11 100 - 11 - 1772/1769=2, 1772/1769=2 H PHE 47 - QE TYR 52 lone 7 100 - 7 - 679/8189=1, 679/8189=1 H PHE 47 - QE TYR 352 lone 7 100 - 7 - 679/8189=1, 679/8189=1 HE21 GLN 101 - QE TYR 352 poor 7 63 - 12 - 1202/8182=3, 1202/3346=1 HE21 GLN 101 - QE TYR 52 poor 7 63 - 11 - 1202/8182=3, 1202/3346=1 Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.04 A): 4 out of 6 assignments used, quality = 0.93: H GLU 53 + QE TYR 352 OK 49 99 - 50 - 150/2.2=13, 4.0/229=9...(8) H GLU 54 + QE TYR 52 OK 49 87 - 56 - 2.9/2183=17, 3.3/2193=10...(10) H GLU 54 + QE TYR 352 OK 49 87 - 56 - 2.9/2183=16, 3.3/2193=10...(10) H GLU 53 + QE TYR 52 OK 47 99 - 47 - 150/2.2=17, 4.0/229=13...(7) H ARG 44 - QE TYR 52 lone 2 57 - 4 - H ARG 44 - QE TYR 352 lone 2 57 - 4 - Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 2 out of 2 assignments used, quality = 0.52: QE PHE 50 + QD TYR 52 OK 31 93 - 34 - 262/2.1=11, 2071/3.7=6...(11) QE PHE 50 + QD TYR 352 OK 30 93 - 33 - 262/2.1=11, 2071/3.7=7...(10) Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 4 out of 6 assignments used, quality = 0.94: H GLU 53 + QD TYR 52 OK 64 99 - 64 - 4.7=43, 2073/3.7=11...(9) H GLU 53 + QD TYR 352 OK 51 99 - 51 - 150=11, 4.0/2063=8...(11) H GLU 54 + QD TYR 52 OK 42 87 - 49 - 2.9/2184=10, 4.6/150=8...(12) H GLU 54 + QD TYR 352 OK 41 87 - 47 - 2.9/2184=9, 4.5/2088=7...(12) H ARG 44 - QD TYR 52 lone 2 57 - 4 - 3.6/246=1 H ARG 44 - QD TYR 352 lone 2 57 - 3 - 3.6/246=1 Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.87: H TYR 52 + QD TYR 52 OK 69 89 - 78 - 4.5=56, 791/2.1=19...(12) H TYR 52 + QD TYR 352 OK 56 89 - 64 - 149=13, 2066/2.1=12...(15) H GLN 71 - QD TYR 52 lone 2 100 - 2 - H GLN 71 - QD TYR 352 lone 2 100 - 2 - Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 6 out of 8 assignments used, quality = 0.85: H THR 56 + QD TYR 352 OK 40 99 - 40 - 3.6/247=10, 4.0/248=10...(11) H THR 56 + QD TYR 52 OK 40 99 - 40 - 3.6/247=10, 4.0/248=10...(11) H HIS 51 + QD TYR 352 OK 27 100 - 27 - 4.6/62=11, 148/4.5=6...(5) H HIS 51 + QD TYR 52 OK 26 100 - 26 - 4.6/62=13, 787/8175=3...(5) H ALA 63 + QD TYR 352 OK 12 100 - 12 - 57/2.2=2, 178/870=1 H ALA 63 + QD TYR 52 OK 12 100 - 12 - 57/2.2=2, 178/870=1 H GLU 90 - QD TYR 52 lone 2 73 - 3 - H GLU 90 - QD TYR 352 lone 2 73 - 3 - Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 2 out of 10 assignments used, quality = 0.47: HA GLU 53 + HE1 HIS 351 OK 27 78 - 35 - 3.4/258=14, 3.0/260=11...(4) HA GLU 53 + HE1 HIS 51 OK 27 78 - 35 - 3.4/258=13, 3.0/260=11...(4) HA THR 56 - HE1 HIS 51 lone 7 100 - 7 - 67/4.2=2, 3.2/1774=1 HA THR 56 - HE1 HIS 351 lone 7 100 - 7 - 67/4.2=2, 3.2/1774=1 HA ALA 117 - HE1 HIS 351 lone 2 93 - 2 - 67/4.2=1 HA ALA 117 - HE1 HIS 51 lone 2 93 - 2 - HA ALA 55 - HE1 HIS 351 lone 1 73 - 1 - HA ALA 55 - HE1 HIS 51 lone 1 73 - 1 - HA3 GLY 110 - HE1 HIS 351 lone 1 71 - 1 - HA3 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 351 lone 5 81 - 6 - 4.1/3977=2, 4.1/3973=1 H ASP 120 - HD2 HIS 51 lone 5 81 - 6 - 4.1/3977=2, 4.1/3973=1 H ARG 74 - HD2 HIS 351 lone 2 83 - 2 - 3.0/69=1 H ARG 74 - HD2 HIS 51 lone 2 83 - 2 - 3.0/69=1 H ARG 48 - HD2 HIS 351 lone 1 100 - 1 - H ARG 48 - HD2 HIS 51 lone 1 100 - 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 = 0.26: HA GLU 53 - HD2 HIS 351 OK 14 100 - 14 - 3.4/2089=8, 64/4.2=6 HA GLU 53 - HD2 HIS 51 OK 14 100 - 14 - 3.4/2089=8, 64/4.2=6 HA THR 56 - HD2 HIS 51 lone 5 90 - 5 - 3.0/320=1, 64/4.2=1 HA THR 56 - HD2 HIS 351 lone 5 90 - 5 - 3.0/320=1, 64/4.2=1 HA ALA 117 - HD2 HIS 351 lone 3 100 - 3 - HA ALA 117 - HD2 HIS 51 lone 3 100 - 3 - HA3 GLY 39 - HD2 HIS 351 lone 2 68 - 2 - 1499/4.6=2 HA3 GLY 39 - HD2 HIS 51 lone 2 68 - 2 - 1499/4.6=2 HA GLU 60 - HD2 HIS 51 lone 1 93 - 2 - HA GLU 60 - HD2 HIS 351 lone 1 93 - 2 - HA GLU 67 - HD2 HIS 51 lone 1 71 - 1 - HA GLU 67 - HD2 HIS 351 lone 1 71 - 1 - HA2 GLY 57 - HD2 HIS 51 lone 0 60 - 1 - HA2 GLY 57 - HD2 HIS 351 lone 0 60 - 1 - Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 4 out of 16 assignments used, quality = 0.61: HA PHE 50 + HD2 HIS 351 OK 31 96 - 32 - 3.6/320=9, 2041/4.0=6...(7) HA PHE 50 + HD2 HIS 51 OK 29 96 - 31 - 3.6/320=12, 2041/4.0=5...(6) HA GLN 64 + HD2 HIS 351 OK 10 98 - 11 - 2041/4.0=4, 2038/4.0=4 HA GLN 64 + HD2 HIS 51 OK 10 98 - 11 - 2041/4.0=4, 2038/4.0=4 HA TYR 52 - HD2 HIS 51 poor 6 63 - 10 - 3.0/152=6, 2070=1 HA TYR 52 - HD2 HIS 351 poor 6 63 - 10 - 3.0/152=6, 2070=1 HA ARG 74 - HD2 HIS 351 lone 6 100 - 6 - 3.0/65=4 HA ARG 74 - HD2 HIS 51 lone 6 100 - 6 - 3.0/65=4 HA ALA 102 - HD2 HIS 351 lone 3 100 - 3 - HA ALA 102 - HD2 HIS 51 lone 3 100 - 3 - HA GLU 99 - HD2 HIS 351 lone 3 78 - 3 - HA GLU 99 - HD2 HIS 51 lone 2 78 - 3 - HD2 PRO 112 - HD2 HIS 351 lone 2 100 - 2 - HD2 PRO 112 - HD2 HIS 51 lone 2 100 - 2 - HA ALA 63 - HD2 HIS 351 lone 1 63 - 2 - 3.0/320=1 HA ALA 63 - HD2 HIS 51 lone 1 63 - 2 - 3.0/320=1 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 49 99 - 50 - 74=14, 2.4/263=5...(15) HD2 HIS 51 - QE PHE 350 lone 8 100 - 8 - 5.7/76=2, 69/5.6=1 HD2 HIS 51 - QE PHE 50 lone 7 100 - 7 - 5.7/76=2, 69/5.6=1 QE PHE 92 - QE PHE 350 lone 6 89 - 6 - 160/8164=1 QE PHE 92 - QE PHE 50 lone 6 89 - 6 - 160/8164=1 Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A): 2 out of 14 assignments used, quality = 0.59: HA ALA 61 + QE PHE 350 OK 36 100 - 36 - 2258=13, 2.1/266=11...(6) HA ALA 61 + QE PHE 50 OK 36 100 - 36 - 2258=13, 2.1/266=11...(6) HA GLN 107 - QE PHE 50 lone 7 97 - 7 - 2258=3, 2.5/264=2, 4.8/3663=1 HA ARG 108 - QE PHE 50 lone 7 100 - 7 - 3663=3, 4.8/2258=1 HA GLN 107 - QE PHE 350 lone 6 97 - 6 - 2258=2, 2.5/264=1 HA ARG 108 - QE PHE 350 lone 5 100 - 5 - 3663=2 HB2 SER 111 - QE PHE 350 lone 2 99 - 2 - HB2 SER 111 - QE PHE 50 lone 2 99 - 2 - HB THR 56 - QE PHE 350 lone 2 65 - 3 - HB THR 56 - QE PHE 50 lone 2 65 - 3 - HA LEU 122 - QE PHE 350 lone 1 99 - 1 - HA LEU 122 - QE PHE 50 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): 9 out of 16 assignments used, quality = 0.94: HA PHE 50 + QE PHE 350 OK 48 87 - 55 - 81/2.2=9, 3.7/74=9...(13) HA PHE 50 + QE PHE 50 OK 47 87 - 54 - 5.6=27, 81/2.2=11...(7) HA TYR 52 + QE PHE 50 OK 34 78 - 44 - 2.5/262=12, 3.7/60=11...(9) HA TYR 52 + QE PHE 350 OK 34 78 - 44 - 2.5/262=12, 3.7/60=11...(9) HA GLN 64 + QE PHE 350 OK 19 100 - 19 - 3.0/264=4, 2071=3...(7) HA GLN 64 + QE PHE 50 OK 18 100 - 19 - 3.0/264=4, 2071=3...(7) HA ALA 102 + QE PHE 350 OK 11 98 - 11 - 2.1/268=5, 3.0/78=3...(4) HA ALA 102 + QE PHE 50 OK 11 98 - 11 - 2.1/268=4, 3.0/78=3, 81/2.2=1 HD2 PRO 112 + QE PHE 350 OK 10 97 - 10 - 3.0/266=2, 3.6/84=2...(4) HD2 PRO 112 - QE PHE 50 poor 10 97 - 10 - 3.0/266=2, 3.6/84=2...(4) HA ALA 63 - QE PHE 350 lone 3 78 - 4 - 3.0/76=2, ~75=1 HA ALA 63 - QE PHE 50 lone 3 78 - 4 - 3.0/76=2, ~75=1 HA ARG 74 - QE PHE 350 lone 3 98 - 3 - HA ARG 74 - QE PHE 50 lone 3 98 - 3 - HA GLU 99 - QE PHE 350 lone 2 63 - 2 - HA GLU 99 - QE PHE 50 lone 2 63 - 2 - 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 42 98 - 43 - 70=10, 263/2.4=4...(14) Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 4 out of 6 assignments used, quality = 0.90: H HIS 51 + QD PHE 50 OK 73 95 - 77 - 4.5=60, 2029/3.7=14...(12) H HIS 51 + QD PHE 350 OK 53 95 - 56 - 142=10, 3.6/81=9...(13) H ALA 63 + QD PHE 350 OK 12 90 - 14 - 4.7/80=2, 4.6/80=2...(5) H ALA 63 + QD PHE 50 OK 12 90 - 14 - 4.7/80=2, 4.6/80=2...(5) H THR 56 - QD PHE 350 lone 8 100 - 8 - 4.6/79=4 H THR 56 - QD PHE 50 lone 8 100 - 8 - 4.6/79=4 Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 4 out of 10 assignments used, quality = 0.70: H HIS 51 + QE PHE 350 OK 42 81 - 52 - 4.5/74=10, 4.5/2020=9...(11) H HIS 51 + QE PHE 50 OK 36 81 - 44 - 4.5/261=11, 4.5/263=10...(9) H ALA 63 + QE PHE 350 OK 11 87 - 12 - 4.6/78=4 H ALA 63 + QE PHE 50 OK 11 87 - 12 - 4.6/78=4 H GLU 90 - QE PHE 350 lone 9 100 - 9 - 4.6/77=2, 4.3/264=1, 4.8/271=1 H GLU 90 - QE PHE 50 lone 9 100 - 9 - 4.6/77=2, 4.3/264=1, 4.8/271=1 H ALA 117 - QE PHE 350 lone 6 93 - 6 - 4.6/77=1 H ALA 117 - QE PHE 50 lone 6 93 - 6 - 4.6/77=1 H GLY 94 - QE PHE 50 lone 4 60 - 7 - 1725/8164=4, 1725/1723=2 H GLY 94 - QE PHE 350 lone 4 60 - 7 - 1725/8164=4, 1725/1723=2 Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 2 out of 12 assignments used, quality = 0.48: H LEU 68 + QE PHE 350 OK 28 99 - 28 - 4.5/269=9, 3.6/8131=8...(6) H LEU 68 + QE PHE 50 OK 28 99 - 28 - 4.5/269=9, 3.6/8131=8...(6) H LEU 89 - QE PHE 350 lone 9 100 - 9 - 4.6/76=2, 4.0/264=1...(5) H LEU 89 - QE PHE 50 lone 9 100 - 9 - 4.6/76=1, 4.0/264=1...(5) H ALA 116 - QE PHE 350 lone 7 100 - 7 - ~1657=1, ~3893=1 H GLN 59 - QE PHE 350 lone 6 90 - 7 - ~83=2 H GLN 59 - QE PHE 50 lone 6 90 - 7 - ~83=2 H ALA 116 - QE PHE 50 lone 6 100 - 6 - ~1657=1 H GLN 101 - QE PHE 350 lone 6 98 - 6 - 4.7/78=3 H GLN 101 - QE PHE 50 lone 6 98 - 6 - 4.7/78=3 H GLY 127 - QE PHE 350 lone 3 90 - 4 - ~83=1 H GLY 127 - QE PHE 50 lone 3 90 - 4 - ~83=1 Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 6 out of 8 assignments used, quality = 0.65: H LEU 62 + QE PHE 350 OK 21 71 - 30 - 3.6/2258=13, 3.7/266=12...(4) H LEU 62 + QE PHE 50 OK 21 71 - 30 - 3.6/2258=13, 3.7/266=12...(4) H ALA 102 + QE PHE 350 OK 15 95 - 16 - 2.9/268=6, 2033/5.6=2...(7) H ALA 102 + QE PHE 50 OK 15 95 - 15 - 2.9/268=6, 2033/5.6=2...(7) H LEU 45 + QE PHE 350 OK 12 90 - 13 - 4.8/272=3, 682/4.4=1...(6) H LEU 45 + QE PHE 50 OK 12 90 - 13 - 4.8/272=3, 682/4.4=2...(6) H GLY 106 - QE PHE 50 lone 3 63 - 5 - H GLY 106 - QE PHE 350 lone 3 63 - 5 - Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 6 assignments used, low quality = 0.20: H ALA 55 - QD PHE 350 OK 11 99 - 11 - ~268=6, 153/4.6=2...(4) H ALA 55 - QD PHE 50 OK 11 99 - 11 - ~268=6, 153/4.5=2...(4) H ASP 120 - QD PHE 350 lone 6 100 - 6 - 4.4/275=2, 628/4.4=2, 4.1/283=1 H ASP 120 - QD PHE 50 lone 6 100 - 6 - 4.4/275=2, 628/4.5=2, 4.1/283=1 H ARG 48 - QD PHE 350 lone 5 76 - 6 - 4.2/273=2, 742/2.4=2, 4.3/278=1 H ARG 48 - QD PHE 50 lone 5 76 - 6 - 4.2/273=2, 742/2.4=2, 4.3/278=1 Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 8 out of 8 assignments used, quality = 0.84: H LEU 93 + QD PHE 350 OK 25 95 - 26 - 3.6/3240=14, 1726/8165=3...(4) H LEU 93 + QD PHE 50 OK 24 95 - 26 - 3.6/3240=14, 1726/8165=3...(4) H GLN 64 + QD PHE 350 OK 22 87 - 26 - 3.6/275=5, 3.6/276=4...(7) H GLN 64 + QD PHE 50 OK 22 87 - 25 - 3.6/275=5, 3.6/276=3...(7) H LEU 62 + QD PHE 350 OK 20 65 - 30 - 3.7/277=9, 4.6/869=5...(5) H LEU 62 + QD PHE 50 OK 19 65 - 30 - 3.7/277=9, 4.6/869=5...(5) HE1 HIS 51 + QD PHE 50 OK 15 97 - 15 - 7.5/75=5, 5.3/2052=3...(4) HE1 HIS 51 + QD PHE 350 OK 14 97 - 14 - 7.5/75=4, 5.3/2052=3...(4) Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 4 out of 14 assignments used, quality = 0.92: HA PHE 50 + QD PHE 50 OK 74 100 - 74 - 3.7=60, 3.6/75=7, ~772=4...(10) HA PHE 50 + QD PHE 350 OK 62 100 - 62 - 2028=9, 3.0/274=9...(21) HA GLN 64 + QD PHE 350 OK 12 83 - 14 - 3.0/275=3, 2.9/80=2...(5) HA GLN 64 + QD PHE 50 OK 11 83 - 14 - 3.0/275=3, 2.9/80=2...(5) HD2 PRO 112 - QD PHE 350 lone 8 99 - 8 - 3.0/277=2, 3.6/83=2 HD2 PRO 112 - QD PHE 50 lone 8 99 - 8 - 3.0/277=2, 3.6/83=2 HA ALA 102 - QD PHE 350 lone 7 99 - 7 - ~268=2, ~78=1 HA ALA 102 - QD PHE 50 lone 7 99 - 7 - ~268=2, ~78=1 HA GLU 99 - QD PHE 350 lone 3 97 - 3 - HA GLU 99 - QD PHE 50 lone 3 97 - 3 - HA ARG 74 - QD PHE 350 lone 3 99 - 3 - HA ARG 74 - QD PHE 50 lone 3 99 - 3 - HA PRO 98 - QD PHE 350 lone 1 81 - 1 - HA PRO 98 - QD PHE 50 lone 1 81 - 1 - 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 PRO 109 - QD PHE 350 lone 3 100 - 3 - 2.3/277=1 HA PRO 109 - QD PHE 50 lone 3 100 - 3 - 2.3/277=1 HA PRO 126 - QD PHE 350 lone 3 73 - 4 - 4.5/83=1, 2.3/275=1 HA PRO 126 - QD PHE 50 lone 3 73 - 4 - 4.5/83=1, 2.3/275=1 HA SER 79 - QD PHE 350 lone 1 90 - 2 - HA SER 79 - QD PHE 50 lone 1 90 - 2 - HB2 SER 79 - QD PHE 350 lone 1 90 - 2 - HB2 SER 79 - QD PHE 50 lone 1 90 - 2 - HA GLU 41 - QD PHE 50 lone 1 100 - 1 - HA GLU 41 - QD PHE 350 lone 1 100 - 1 - Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 0 out of 26 assignments used, low quality = 0.00: HA PRO 112 - QD PHE 350 poor 10 78 - 13 - 2.3/277=4, ~266=2...(4) HA PRO 112 - QD PHE 50 poor 10 78 - 13 - 2.3/277=4, ~266=2...(4) HA GLN 59 - QD PHE 350 lone 7 100 - 7 - HA GLN 59 - QD PHE 50 lone 7 100 - 7 - HA ARG 46 - QD PHE 350 lone 6 76 - 8 - 2.5/277=2 HA ARG 46 - QD PHE 50 lone 6 76 - 8 - 2.5/277=2 HA LEU 89 - QD PHE 350 lone 5 78 - 6 - ~77=1, 3.0/275=1 HA LEU 89 - QD PHE 50 lone 5 78 - 6 - ~77=1, 3.0/275=1 QA GLY 127 - QD PHE 350 lone 5 97 - 5 - 4.5/82=3 QA GLY 127 - QD PHE 50 lone 5 97 - 5 - 4.5/82=3 HA GLN 91 - QD PHE 350 lone 4 96 - 4 - HA GLN 91 - QD PHE 50 lone 4 96 - 4 - QA GLY 106 - QD PHE 50 lone 4 99 - 4 - QA GLY 106 - QD PHE 350 lone 3 99 - 3 - HA ALA 115 - QD PHE 350 lone 3 81 - 4 - HA ALA 115 - QD PHE 50 lone 3 81 - 3 - QD PRO 38 - QD PHE 350 lone 1 57 - 3 - QD PRO 38 - QD PHE 50 lone 1 57 - 3 - HA GLN 71 - QD PHE 350 lone 1 81 - 2 - HA GLN 71 - QD PHE 50 lone 1 81 - 2 - HA GLN 105 - QD PHE 350 lone 1 90 - 1 - HA GLN 105 - QD PHE 50 lone 1 90 - 1 - QA GLY 121 - QD PHE 350 lone 1 85 - 1 - QA GLY 121 - QD PHE 50 lone 1 85 - 1 - HA GLN 82 - QD PHE 350 lone 1 100 - 1 - HA GLN 82 - QD PHE 50 lone 1 100 - 1 - Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 4 out of 30 assignments used, quality = 0.60: HA PHE 92 + QE PHE 350 OK 26 96 - 28 - 3240/2.2=16, 3232/8164=4...(7) HA PHE 92 + QE PHE 50 OK 26 96 - 27 - 3240/2.2=16, 3232/8164=4...(7) HA PRO 112 + QE PHE 350 OK 14 100 - 14 - 2.3/266=4, ~277=3...(4) HA PRO 112 + QE PHE 50 OK 14 100 - 14 - 2.3/266=4, ~277=3...(4) HA ARG 46 - QE PHE 350 lone 7 100 - 7 - 2.5/266=2, 83/2.2=1, ~277=1 HA ARG 46 - QE PHE 50 lone 7 100 - 7 - 2.5/266=2, 83/2.2=1, ~277=1 HA GLN 59 - QE PHE 350 lone 5 71 - 7 - 2.9/77=2, 83/2.2=2 HA GLN 59 - QE PHE 50 lone 5 71 - 7 - 2.9/77=2, 83/2.2=2 HB3 SER 111 - QE PHE 350 lone 5 95 - 5 - 1.8/71=1 HB3 SER 111 - QE PHE 50 lone 4 95 - 5 - 1.8/71=1 QA GLY 106 - QE PHE 50 lone 4 60 - 6 - 4.4/71=2, 4.4/264=2, 2.5/78=1 QA GLY 127 - QE PHE 350 lone 4 95 - 4 - 83/2.2=1 QA GLY 127 - QE PHE 50 lone 4 95 - 4 - 83/2.2=1 HA GLN 91 - QE PHE 350 lone 3 97 - 3 - QA GLY 106 - QE PHE 350 lone 3 60 - 6 - 4.4/71=2, 4.4/264=1 HA GLN 91 - QE PHE 50 lone 3 97 - 3 - HD2 PRO 75 - QE PHE 350 lone 3 85 - 4 - HD2 PRO 75 - QE PHE 50 lone 3 85 - 4 - HB3 SER 79 - QE PHE 350 lone 3 90 - 3 - ~82=2 HB3 SER 79 - QE PHE 50 lone 3 90 - 3 - ~82=2 HA GLN 105 - QE PHE 50 lone 2 99 - 2 - HA GLN 105 - QE PHE 350 lone 2 99 - 2 - HA GLN 71 - QE PHE 350 lone 2 100 - 2 - HA GLN 71 - QE PHE 50 lone 2 100 - 2 - HA ILE 100 - QE PHE 350 lone 2 57 - 4 - 3.6/77=1 HA ILE 100 - QE PHE 50 lone 2 57 - 4 - 3.6/77=1 QA GLY 121 - QE PHE 350 lone 1 100 - 1 - QA GLY 121 - QE PHE 50 lone 1 100 - 1 - HA GLN 82 - QE PHE 350 lone 1 63 - 1 - HA GLN 82 - QE PHE 50 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=13, 3.1/288=7...(11) H GLN 91 + HZ PHE 47 OK 42 100 - 42 - 1150=13, 3.1/288=7...(11) H ALA 115 - HZ PHE 347 lone 4 73 - 5 - H ALA 115 - HZ PHE 47 lone 4 73 - 5 - H VAL 119 - HZ PHE 347 lone 1 83 - 2 - H VAL 119 - HZ PHE 47 lone 1 83 - 2 - H GLY 128 - HZ PHE 347 lone 1 89 - 1 - H GLY 128 - HZ PHE 47 lone 1 89 - 1 - Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 2 out of 8 assignments used, quality = 0.55: H CYS 69 + HZ PHE 47 OK 33 96 - 34 - 200/3.8=11, 91/2.2=10...(6) H CYS 69 + HZ PHE 347 OK 32 96 - 34 - 91/2.2=10, 3.0/285=10...(6) H GLN 105 - HZ PHE 347 lone 10 100 - 10 - 495/2.2=5, 3.0/87=2 H GLN 105 - HZ PHE 47 lone 9 100 - 9 - 495/2.2=5, 3.0/87=2 H GLU 60 - HZ PHE 347 lone 4 100 - 4 - 91/2.2=1 H GLU 60 - HZ PHE 47 lone 4 100 - 4 - 91/2.2=1 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 = 0.81: HA GLN 91 + HZ PHE 347 OK 36 100 - 36 - 3.0/85=14, 2.5/288=8...(6) HA GLN 91 + HZ PHE 47 OK 36 100 - 36 - 3.0/85=14, 2.5/288=8...(6) HA PRO 112 + HZ PHE 347 OK 24 97 - 25 - 3.8/286=14, ~313=5, 3.8/296=3 HA PRO 112 + HZ PHE 47 OK 24 97 - 25 - 3.8/286=14, ~313=5, 3.8/296=3 HA PHE 92 + HZ PHE 347 OK 12 73 - 16 - 4.6/288=5, ~425=4...(5) HA PHE 92 + HZ PHE 47 OK 12 73 - 16 - 4.6/288=5, ~425=4...(5) HA GLN 105 - HZ PHE 347 lone 9 100 - 9 - 3.0/86=3, ~495=2, ~91=2 HA GLN 105 - HZ PHE 47 lone 9 100 - 9 - 3.0/86=3, ~495=2, ~91=2 HA ARG 46 - HZ PHE 347 lone 4 96 - 5 - 53/5.8=1 HA ARG 46 - HZ PHE 47 lone 4 96 - 4 - 53/5.8=1 HA GLN 59 - HZ PHE 347 lone 3 95 - 4 - 3.6/86=1 HA GLN 71 - HZ PHE 347 lone 3 97 - 3 - HA GLN 59 - HZ PHE 47 lone 3 95 - 4 - 3.6/86=1 HA GLN 71 - HZ PHE 47 lone 3 97 - 3 - QA GLY 121 - HZ PHE 347 lone 2 99 - 2 - ~98=1 QA GLY 121 - HZ PHE 47 lone 2 99 - 2 - ~98=1 QA GLY 127 - HZ PHE 347 lone 2 100 - 2 - QA GLY 127 - HZ PHE 47 lone 2 100 - 2 - HB3 SER 111 - HZ PHE 347 lone 2 71 - 2 - HB3 SER 111 - HZ PHE 47 lone 2 71 - 2 - HA GLN 82 - HZ PHE 347 lone 1 90 - 2 - HA GLN 82 - HZ PHE 47 lone 1 90 - 2 - QA GLY 106 - HZ PHE 347 lone 1 89 - 1 - QA GLY 106 - HZ PHE 47 lone 1 89 - 1 - HB3 SER 79 - HZ PHE 347 lone 0 63 - 1 - HB3 SER 79 - HZ PHE 47 lone 0 63 - 1 - Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 2 out of 8 assignments used, quality = 0.72: HA VAL 88 + HZ PHE 347 OK 47 96 - 50 - 95/2.2=11, 3.2/294=10...(9) HA VAL 88 + HZ PHE 47 OK 47 96 - 49 - 95/2.2=11, 3.2/294=10...(9) HA LEU 93 - HZ PHE 347 lone 3 73 - 5 - ~441=2, 95/2.2=1 HA LEU 93 - HZ PHE 47 lone 3 73 - 4 - ~441=2, 95/2.2=1 HD3 PRO 126 - HZ PHE 347 lone 2 100 - 2 - HD3 PRO 126 - HZ PHE 47 lone 2 100 - 2 - HA2 GLY 94 - HZ PHE 347 lone 0 60 - 1 - HA2 GLY 94 - HZ PHE 47 lone 0 60 - 1 - 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 20 96 - 21 - 100/3.8=5, ~100=4, ~99=4...(6) HZ2 TRP 72 - HZ PHE 347 lone 4 90 - 4 - HZ2 TRP 72 - HZ PHE 47 lone 4 90 - 4 - H GLU 67 - HZ PHE 347 lone 3 99 - 3 - H GLU 67 - HZ PHE 47 lone 3 99 - 3 - 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 - 3 - H ILE 100 - HZ PHE 47 lone 2 85 - 3 - 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): 4 out of 8 assignments used, quality = 0.90: H CYS 69 + QE PHE 47 OK 61 100 - 61 - 200/2.2=14, 199=11...(14) H CYS 69 + QE PHE 347 OK 60 100 - 61 - 200/2.2=12, 199=10...(14) H GLN 105 + QE PHE 347 OK 19 90 - 21 - 495=5, 86/2.2=2...(6) H GLN 105 + QE PHE 47 OK 18 90 - 20 - 495=5, 86/2.2=2...(6) H GLU 60 - QE PHE 347 lone 8 92 - 8 - 86/2.2=1 H GLU 60 - QE PHE 47 lone 8 92 - 8 - 86/2.2=1 H GLY 39 - QE PHE 347 lone 5 92 - 5 - H GLY 39 - QE PHE 47 lone 5 92 - 5 - Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 0 out of 14 assignments used, low quality = 0.43: HA ARG 108 - QE PHE 47 OK 16 99 - 16 - 5.2/3657=4, 3.0/314=2...(6) HA ARG 108 - QE PHE 347 OK 16 99 - 16 - 5.2/3657=4, 3.0/314=2...(6) HA ALA 61 - QE PHE 347 OK 10 99 - 10 - 2.1/1668=5, 2259=2 HA ALA 61 - QE PHE 47 OK 10 99 - 10 - 2.1/1668=5, 2259=2 HA LEU 122 - QE PHE 347 lone 9 95 - 10 - 3.9/3994=3, ~307=2, 4.3/313=1 HA LEU 122 - QE PHE 47 lone 9 95 - 10 - 3.9/3994=3, ~307=2, 4.3/313=1 HA GLN 107 - QE PHE 47 lone 5 100 - 5 - 2259=1, 4.8/2259=1 HA GLN 107 - QE PHE 347 lone 4 100 - 4 - HA ARG 123 - QE PHE 347 lone 3 100 - 3 - HA ARG 123 - QE PHE 47 lone 3 100 - 2 - HA PRO 75 - QE PHE 347 lone 2 68 - 3 - 4.8/2671=1 HA PRO 75 - QE PHE 47 lone 2 68 - 3 - 4.8/2671=1 HB2 SER 111 - QE PHE 347 lone 2 93 - 2 - HB2 SER 111 - QE PHE 47 lone 2 93 - 2 - Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 6 out of 22 assignments used, quality = 0.83: HA LEU 65 + QE PHE 347 OK 32 63 - 52 - 4.0/319=10, 2386/2.2=10...(11) HA LEU 65 + QE PHE 47 OK 32 63 - 52 - 4.0/319=10, 2386/2.2=10...(11) HA GLN 91 + QE PHE 347 OK 26 73 - 36 - 2.5/314=8, ~85=8...(9) HA GLN 91 + QE PHE 47 OK 26 73 - 36 - 2.5/314=8, ~85=8...(9) HA LEU 89 + QE PHE 347 OK 18 97 - 18 - 3.6/402=3, 102/2.2=3...(6) HA LEU 89 + QE PHE 47 OK 18 97 - 18 - 3.6/402=3, 102/2.2=3...(6) HA ALA 115 - QE PHE 347 lone 8 98 - 8 - 102/2.2=1, 3.0/98=1 HA ALA 115 - QE PHE 47 lone 8 98 - 8 - 102/2.2=1, 3.0/98=1 HA GLN 105 - QE PHE 347 poor 6 63 - 10 - 3.0/495=4, ~86=2, 4.7/3583=1 HA GLN 105 - QE PHE 47 lone 6 63 - 10 - 3.0/495=4, ~86=2, 4.7/3583=1 HA GLN 59 - QE PHE 347 lone 6 97 - 6 - 3.6/91=1 HA GLN 59 - QE PHE 47 lone 6 97 - 6 - 3.6/91=1 HA ALA 116 - QE PHE 347 lone 4 81 - 5 - HA ALA 116 - QE PHE 47 lone 4 81 - 5 - QD PRO 38 - QE PHE 347 lone 4 87 - 5 - 4.3/310=2 QD PRO 38 - QE PHE 47 lone 4 87 - 5 - 4.3/310=2 QA GLY 106 - QE PHE 47 lone 3 99 - 3 - 4.4/92=1 QA GLY 106 - QE PHE 347 lone 3 99 - 3 - HA GLN 82 - QE PHE 347 lone 2 99 - 2 - HA GLN 82 - QE PHE 47 lone 2 99 - 2 - QA GLY 127 - QE PHE 347 lone 1 78 - 2 - QA GLY 127 - QE PHE 47 lone 1 78 - 2 - Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 2 out of 8 assignments used, quality = 0.88: HA VAL 88 + QE PHE 347 OK 65 96 - 68 - 88/2.2=18, 3.2/316=12...(17) HA VAL 88 + QE PHE 47 OK 65 96 - 68 - 88/2.2=18, 3.2/316=12...(17) HA LEU 93 - QE PHE 347 lone 7 73 - 9 - 3.0/441=4, 2.9/313=1, 88/2.2=1 HA LEU 93 - QE PHE 47 lone 6 73 - 9 - 3.0/441=4, 2.9/313=1, 88/2.2=1 HD3 PRO 126 - QE PHE 347 lone 2 100 - 2 - HD3 PRO 126 - QE PHE 47 lone 2 100 - 2 - HA2 GLY 94 - QE PHE 47 lone 1 60 - 2 - HA2 GLY 94 - QE PHE 347 lone 1 60 - 2 - Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 4 out of 10 assignments used, quality = 0.93: H CYS 69 + QD PHE 47 OK 64 97 - 66 - 200=14, 91/2.2=11...(22) H CYS 69 + QD PHE 347 OK 63 97 - 66 - 200=13, 91/2.2=11...(22) H LEU 65 + QD PHE 347 OK 27 60 - 46 - 3.0/2386=13, 4.8/2404=10...(8) H LEU 65 + QD PHE 47 OK 27 60 - 46 - 3.0/2386=13, 4.8/2404=10...(8) H GLN 105 - QD PHE 347 poor 9 78 - 12 - 91/2.2=3, 3.6/103=1...(4) H GLN 105 - QD PHE 47 poor 9 78 - 12 - 91/2.2=3, 3.6/103=1...(4) H GLU 60 - QD PHE 347 lone 5 81 - 6 - 91/2.2=1 H GLU 60 - QD PHE 47 lone 5 81 - 6 - 91/2.2=1 H GLY 39 - QD PHE 347 lone 4 81 - 5 - H GLY 39 - QD PHE 47 lone 4 81 - 5 - Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 6 out of 14 assignments used, quality = 0.81: H ARG 70 + QD PHE 47 OK 39 100 - 39 - 4.6/200=9, 4.6/2547=9...(9) H ARG 70 + QD PHE 347 OK 38 100 - 39 - 4.6/2547=9, 4.6/2542=8...(9) H GLY 121 + QD PHE 47 OK 18 100 - 18 - 4.3/299=9, 4.6/322=2...(5) H GLY 121 + QD PHE 347 OK 18 100 - 18 - 4.3/299=8, 4.6/322=2...(5) H VAL 104 + QD PHE 347 OK 13 100 - 13 - 486/2.2=3, 3.0/103=2...(5) H VAL 104 + QD PHE 47 OK 13 100 - 13 - 486/2.2=3, 3.0/103=2...(5) H ALA 115 - QD PHE 347 lone 8 90 - 9 - 3.0/102=2, 98/2.2=1...(4) H ALA 115 - QD PHE 47 lone 8 90 - 9 - 3.0/102=2, 98/2.2=1...(4) H LEU 73 - QD PHE 347 lone 5 60 - 8 - 4.0/305=1 H LEU 73 - QD PHE 47 lone 5 60 - 7 - 4.0/305=1 H GLU 41 - QD PHE 347 lone 2 100 - 2 - H GLU 41 - QD PHE 47 lone 2 100 - 2 - 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): 10 out of 14 assignments used, quality = 0.91: H ARG 70 + QE PHE 347 OK 37 90 - 41 - 4.6/91=8, 195=7...(7) H ARG 70 + QE PHE 47 OK 37 90 - 41 - 4.6/91=8, 4.6/311=7...(7) H GLN 91 + QE PHE 347 OK 25 63 - 41 - 85/2.2=9, 3.1/314=8...(12) H GLN 91 + QE PHE 47 OK 25 63 - 41 - 85/2.2=9, 3.1/314=8...(12) H VAL 104 + QE PHE 347 OK 17 83 - 21 - 4.7/495=3, 2.8/3583=2...(7) H VAL 104 + QE PHE 47 OK 17 83 - 20 - 4.7/495=3, 2.8/3583=2...(7) H GLY 121 + QE PHE 347 OK 13 83 - 16 - 4.3/310=9, 97/2.2=3 H GLY 121 + QE PHE 47 OK 13 83 - 16 - 4.3/310=9, 97/2.2=3 H ALA 115 + QE PHE 347 OK 11 100 - 11 - 97/2.2=1, 3.0/93=1 H ALA 115 + QE PHE 47 OK 11 100 - 11 - 97/2.2=1, 3.0/93=1 H GLY 128 - QE PHE 347 lone 2 99 - 2 - H GLY 128 - QE PHE 47 lone 2 99 - 2 - H GLU 41 - QE PHE 347 lone 2 89 - 2 - H GLU 41 - QE PHE 47 lone 2 89 - 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 48 100 - 48 - 100=14, ~100=4...(18) H GLU 67 - QD PHE 347 lone 8 85 - 9 - 4.0/307=3, 3.6/103=1 H GLU 67 - QD PHE 47 lone 8 85 - 9 - 4.0/307=3, 3.6/103=1 HZ2 TRP 72 - QD PHE 347 lone 5 100 - 5 - HZ2 TRP 72 - QD PHE 47 lone 5 100 - 5 - H ILE 100 - QD PHE 347 lone 4 99 - 4 - 4.6/307=1 H ILE 100 - QD PHE 47 lone 4 99 - 4 - 4.6/307=1 H ARG 103 - QD PHE 347 lone 2 96 - 2 - H ARG 103 - QD PHE 47 lone 2 96 - 2 - HH2 TRP 72 - QD PHE 347 lone 2 60 - 3 - HH2 TRP 72 - QD PHE 47 lone 2 60 - 3 - H TRP 72 - QD PHE 347 lone 1 76 - 1 - H TRP 72 - QD PHE 47 lone 1 76 - 1 - 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 48 100 - 48 - 99=13, 2.4/309=4...(15) HE21 GLN 105 - QE PHE 347 lone 5 98 - 5 - HE21 GLN 105 - QE PHE 47 lone 4 98 - 4 - 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 88 98 - 90 - 3.7=85, 2.9/131=11...(8) HA PHE 47 + QD PHE 347 OK 64 98 - 65 - 1973=13, 3.0/297=9...(21) HA VAL 77 - QD PHE 347 lone 7 95 - 7 - 3.2/2761=1, 61/2.4=1 HA VAL 77 - QD PHE 47 lone 7 95 - 7 - 3.2/2761=1, 61/2.4=1 HA SER 79 - QD PHE 347 lone 2 99 - 2 - HA SER 79 - QD PHE 47 lone 2 99 - 2 - HA PRO 126 - QD PHE 347 lone 2 100 - 2 - HA PRO 126 - QD PHE 47 lone 2 100 - 2 - HB2 SER 79 - QD PHE 347 lone 2 99 - 2 - HB2 SER 79 - QD PHE 47 lone 2 99 - 2 - HA3 GLY 57 - QD PHE 347 lone 2 92 - 2 - HA3 GLY 57 - QD PHE 47 lone 2 92 - 2 - HA GLU 41 - QD PHE 347 lone 0 63 - 1 - HA GLU 41 - QD PHE 47 lone 0 63 - 1 - HA PRO 109 - QD PHE 347 lone 0 73 - 1 - HA PRO 109 - QD PHE 47 lone 0 73 - 1 - Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 4 out of 20 assignments used, quality = 0.75: HA LEU 65 + QD PHE 347 OK 43 76 - 57 - 2386=13, 4.0/2404=12...(14) HA LEU 65 + QD PHE 47 OK 43 76 - 57 - 2386=13, 4.0/2404=12...(14) HA LEU 89 + QD PHE 347 OK 12 100 - 12 - 93/2.2=3, 3.0/302=2...(4) HA LEU 89 + QD PHE 47 OK 12 100 - 12 - 93/2.2=3, 3.0/302=2...(4) HA GLN 91 - QD PHE 347 poor 8 60 - 14 - ~314=4, 93/2.2=4, ~98=2 HA GLN 91 - QD PHE 47 poor 8 60 - 14 - ~314=4, 93/2.2=4, ~98=2 HA ALA 115 - QD PHE 347 lone 7 100 - 7 - 3.0/97=1, 93/2.2=1 HA ALA 115 - QD PHE 47 lone 7 100 - 7 - 3.0/97=1, 93/2.2=1 HA ALA 116 - QD PHE 347 lone 5 90 - 5 - HA ALA 116 - QD PHE 47 lone 5 90 - 5 - QD PRO 38 - QD PHE 347 lone 4 95 - 4 - 4.3/299=1 QD PRO 38 - QD PHE 47 lone 4 95 - 4 - 4.3/299=1 HA GLN 59 - QD PHE 347 lone 3 92 - 4 - HA GLN 59 - QD PHE 47 lone 3 92 - 4 - QA GLY 106 - QD PHE 47 lone 2 97 - 2 - QA GLY 106 - QD PHE 347 lone 2 97 - 2 - 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 - 2 - QA GLY 127 - QD PHE 47 lone 1 65 - 2 - Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 10 out of 22 assignments used, quality = 0.84: HA ARG 66 + QD PHE 347 OK 26 81 - 33 - 3.4/307=8, ~209=2...(12) HA ARG 66 + QD PHE 47 OK 26 81 - 33 - 3.4/307=8, ~209=2...(12) HD3 PRO 112 + QD PHE 347 OK 19 65 - 29 - 2.3/300=18, ~311=5, ~313=4 HD3 PRO 112 + QD PHE 47 OK 19 65 - 29 - 2.3/300=18, ~311=5, ~313=4 HA LEU 84 + QD PHE 347 OK 14 90 - 15 - 4.0/8319=11, 816/8319=1 HA LEU 84 + QD PHE 47 OK 14 90 - 15 - 4.0/8319=11, 816/8319=1 HA VAL 104 + QD PHE 347 OK 12 87 - 13 - 3.0/97=2, 3572/2.2=2...(6) HA LEU 45 + QD PHE 347 OK 12 90 - 13 - 1958/4.7=6, 673/4.5=4 HA VAL 104 + QD PHE 47 OK 11 87 - 13 - 3.0/97=2, 3572/2.2=2...(6) HA LEU 45 + QD PHE 47 OK 11 90 - 13 - 1958/4.4=5, 673/4.6=4 HA LEU 62 - QD PHE 347 lone 9 100 - 9 - HA LEU 62 - QD PHE 47 lone 9 100 - 9 - HA GLU 113 - QD PHE 347 lone 6 85 - 8 - HA GLU 113 - QD PHE 47 lone 6 85 - 8 - HA LYS 80 - QD PHE 347 lone 5 97 - 5 - HA LYS 80 - QD PHE 47 lone 5 97 - 5 - HA LEU 93 - QD PHE 347 lone 5 65 - 8 - ~441=3, 4.0/3297=2 HA LEU 93 - QD PHE 47 lone 5 65 - 8 - ~441=3, 4.0/3297=1 HA3 GLY 94 - QD PHE 347 lone 3 98 - 3 - HA3 GLY 94 - QD PHE 47 lone 3 98 - 3 - HA2 GLY 94 - QD PHE 347 lone 1 78 - 1 - HA2 GLY 94 - QD PHE 47 lone 1 78 - 1 - 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 372 lone 8 100 - 8 - 1150=3, 3.6/53=2 H GLN 91 - HD1 TRP 72 lone 8 100 - 8 - 1150=3, 3.6/53=2 H VAL 119 - HD1 TRP 372 lone 6 92 - 7 - 1307/3.9=4, 3.9/221=1, 4.6/222=1 H VAL 119 - HD1 TRP 72 lone 6 92 - 7 - 1307/3.9=4, 3.9/221=1, 4.6/222=1 H ALA 115 - HD1 TRP 372 lone 1 60 - 2 - H ALA 115 - HD1 TRP 72 lone 1 60 - 2 - 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 35 100 - 35 - 114=5, 154/2.4=3...(13) HD2 HIS 51 - QD PHE 92 lone 2 89 - 2 - HD2 HIS 51 - QD PHE 392 lone 1 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 92 100 - 92 - 4.6=77, 444/2.5=18...(19) H LEU 62 + QD PHE 392 OK 75 98 - 77 - 3.7/8145=33, 4.4/8215=26...(13) H LEU 93 + QD PHE 392 OK 73 100 - 73 - 444/2.4=13, 421/4.5=11...(21) H LEU 62 + QD PHE 92 OK 55 98 - 56 - 187/2.2=13, 186=8...(14) H LEU 45 - QD PHE 392 OK 15 87 - 17 - 4.7/3200=3, 132/2.2=2...(5) H LEU 45 - QD PHE 92 OK 15 87 - 17 - 4.7/3200=3, 132/2.2=1...(5) H GLN 64 - QD PHE 92 OK 11 100 - 11 - 2313/8215=1 H GLN 64 - QD PHE 392 OK 11 100 - 11 - 2313/8215=1 HE1 HIS 51 - QD PHE 392 lone 3 60 - 5 - 256/2.4=1 HE1 HIS 51 - QD PHE 92 lone 3 60 - 5 - 256/2.5=1 Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 6 out of 22 assignments used, quality = 0.95: HA LEU 62 + QD PHE 392 OK 59 100 - 59 - 4.0/8215=27, 3.7/145=9...(14) HA LEU 62 + QD PHE 92 OK 44 100 - 44 - 4.0/147=7, ~187=6...(15) HA LEU 93 + QD PHE 92 OK 35 65 - 53 - 3.0/440=8, ~444=7...(17) HA LEU 93 + QD PHE 392 OK 33 65 - 51 - 3.0/440=6, 4.0/3289=6...(18) HA3 GLY 94 + QD PHE 392 OK 30 98 - 31 - ~437=6, 2.9/432=5...(9) HA3 GLY 94 + QD PHE 92 OK 30 98 - 30 - 2.9/432=5, ~437=5...(8) HA2 GLY 94 - QD PHE 392 OK 25 78 - 32 - ~437=6, 2.9/432=5...(10) HA2 GLY 94 - QD PHE 92 OK 25 78 - 32 - 2.9/432=5, ~437=5...(10) HA VAL 104 - QD PHE 392 OK 17 87 - 20 - ~3580=7, 2.3/3579=4...(6) HA VAL 104 - QD PHE 92 OK 17 87 - 20 - ~3580=7, 2.3/3579=4...(6) HA LEU 45 - QD PHE 392 OK 14 90 - 16 - 4.0/3200=3, 3.0/145=2...(6) HA LEU 45 - QD PHE 92 OK 14 90 - 16 - 4.0/3200=3, 3.0/145=2...(6) HD3 PRO 112 - QD PHE 92 OK 13 65 - 20 - 3.0/144=4, 3.0/152=3...(7) HA ARG 66 - QD PHE 392 OK 13 81 - 16 - 184/2.4=1, ~940=1...(4) HA ARG 66 - QD PHE 92 OK 13 81 - 16 - 184/2.5=1, ~940=1, 1292/2.5=1 HD3 PRO 112 - QD PHE 392 OK 12 65 - 18 - 3.0/144=3, 3.0/152=2...(7) HA GLU 113 - QD PHE 92 OK 11 85 - 13 - 8156/8215=2, 8155/148=1 HA GLU 113 - QD PHE 392 OK 11 85 - 13 - 8156/8215=2, 8155/148=1 HA LYS 80 - QD PHE 392 lone 6 97 - 6 - HA LYS 80 - QD PHE 92 lone 6 97 - 6 - HA LEU 84 - QD PHE 392 lone 5 90 - 5 - 2940/8215=1 HA LEU 84 - QD PHE 92 lone 5 90 - 5 - 2940/8215=1 Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 3 out of 30 assignments used, quality = 0.94: HA PHE 92 + QD PHE 92 OK 82 96 - 86 - 3.7=75, 3.0/129=10...(10) HA PHE 92 + QD PHE 392 OK 55 96 - 58 - 3.0/129=8, 3239=8...(17) HA GLN 91 + QD PHE 92 OK 27 97 - 28 - 3.6/129=9, 3.0/1149=4...(7) HA GLN 91 - QD PHE 392 OK 26 97 - 27 - 3.6/129=7, 3.0/1149=4...(8) HA PRO 112 - QD PHE 92 OK 24 100 - 24 - 2.3/144=4, 111/2.2=3...(7) HA PRO 112 - QD PHE 392 OK 23 100 - 23 - 2.3/144=3, 111/2.2=3...(7) HA GLN 59 - QD PHE 392 OK 11 71 - 16 - 2.9/164=2, 111/2.2=2...(5) HA GLN 59 - QD PHE 92 OK 11 71 - 16 - 2.9/164=2, 111/2.2=2...(4) HA GLN 105 - QD PHE 392 lone 9 99 - 9 - 4.7/3579=2, 111/2.2=1 HA GLN 105 - QD PHE 92 lone 8 99 - 9 - 4.7/3579=2, 111/2.2=1 HA ARG 46 - QD PHE 392 lone 6 100 - 6 - HA ARG 46 - QD PHE 92 lone 6 100 - 6 - HA ILE 100 - QD PHE 92 lone 5 57 - 8 - 3.2/1673=2, 4.2/3487=2 HA ILE 100 - QD PHE 392 lone 4 57 - 8 - 3.2/1673=2, 4.2/3487=2 HD2 PRO 75 - QD PHE 392 lone 3 85 - 3 - HD2 PRO 75 - QD PHE 92 lone 3 85 - 3 - QA GLY 127 - QD PHE 392 lone 3 95 - 3 - QA GLY 127 - QD PHE 92 lone 2 95 - 3 - HB3 SER 111 - QD PHE 92 lone 2 95 - 2 - HB3 SER 111 - 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 - HA GLN 71 - QD PHE 392 lone 2 100 - 2 - HA GLN 71 - QD PHE 92 lone 2 100 - 2 - QA GLY 121 - QD PHE 392 lone 2 100 - 2 - HB3 SER 79 - QD PHE 392 lone 2 90 - 2 - QA GLY 121 - QD PHE 92 lone 2 100 - 2 - HB3 SER 79 - QD PHE 92 lone 2 90 - 2 - QA GLY 106 - QD PHE 392 lone 1 60 - 2 - QA GLY 106 - QD PHE 92 lone 1 60 - 2 - Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 2 out of 2 assignments used, quality = 0.76: QE TYR 52 + QE PHE 392 OK 51 93 - 55 - 115/2.2=16, 140/2.2=14...(21) QE TYR 52 + QE PHE 92 OK 50 93 - 54 - 115/2.2=16, 140/2.2=14...(20) Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 2 out of 4 assignments used, quality = 0.85: HA PRO 58 + QE PHE 392 OK 61 87 - 71 - 116/2.2=15, 2.3/2170=15...(22) HA PRO 58 + QE PHE 92 OK 61 87 - 70 - 116/2.2=15, 2.3/2170=15...(22) HA ARG 78 - QE PHE 392 lone 8 100 - 8 - 1605/8146=2, 116/2.2=1 HA ARG 78 - QE PHE 92 lone 8 100 - 8 - 1605/8146=2, 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 = 0.89: HA PHE 92 + QE PHE 92 OK 34 73 - 47 - 5.6=23, 3.0/154=10...(8) HA PHE 92 + QE PHE 392 OK 31 73 - 42 - 3.7/105=7, 3.0/154=6...(15) HA PRO 112 + QE PHE 92 OK 24 97 - 25 - 2.3/158=4, 2.3/159=2...(8) HA PRO 112 + QE PHE 392 OK 22 97 - 23 - 2.3/158=3, 2.3/159=2...(8) HA GLN 59 + QE PHE 392 OK 15 95 - 16 - 2.9/133=3, 2195/8216=2...(5) HA GLN 59 + QE PHE 92 OK 15 95 - 16 - 2.9/133=3, 2195/8216=2...(4) HA GLN 91 + QE PHE 92 OK 13 100 - 13 - ~1149=3, 108/2.2=2, 427/6.5=2 HA GLN 91 + QE PHE 392 OK 13 100 - 13 - ~1149=3, 108/2.2=2 HA GLN 105 + QE PHE 392 OK 12 100 - 12 - 4.7/3580=5, 2.5/159=1 HA GLN 105 + QE PHE 92 OK 12 100 - 12 - 4.7/3580=5, 2.5/159=1 QA GLY 127 - QE PHE 392 lone 5 100 - 5 - ~629=3 QA GLY 127 - QE PHE 92 lone 4 100 - 4 - ~629=3 HA ARG 46 - QE PHE 392 lone 4 96 - 4 - HA ARG 46 - QE PHE 92 lone 4 96 - 4 - HA GLN 82 - QE PHE 392 lone 3 90 - 3 - HA GLN 82 - QE PHE 92 lone 3 90 - 3 - QA GLY 106 - QE PHE 392 lone 2 89 - 2 - QA GLY 106 - QE PHE 92 lone 2 89 - 2 - HA GLN 71 - QE PHE 392 lone 2 97 - 2 - HA GLN 71 - QE PHE 92 lone 2 97 - 2 - HB3 SER 111 - QE PHE 92 lone 1 71 - 2 - HB3 SER 111 - QE PHE 392 lone 1 71 - 2 - QA GLY 121 - QE PHE 392 lone 1 99 - 1 - QA GLY 121 - QE PHE 92 lone 1 99 - 1 - HB3 SER 79 - QE PHE 392 lone 1 63 - 1 - HB3 SER 79 - QE PHE 92 lone 1 63 - 1 - Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 7 out of 22 assignments used, quality = 0.92: HA LEU 62 + QE PHE 392 OK 54 100 - 54 - 4.0/8216=23, 2.9/187=12...(8) HA LEU 62 + QE PHE 92 OK 40 100 - 40 - 2.9/187=11, 4.0/2309=7...(9) HA LEU 93 + QE PHE 92 OK 27 65 - 41 - 4.0/3290=10, ~440=5...(15) HA LEU 93 + QE PHE 392 OK 26 65 - 40 - 4.0/3290=10, 1864/2.2=4...(15) HA3 GLY 94 + QE PHE 392 OK 19 98 - 19 - 4.9/160=5, 2.9/130=5...(5) HA3 GLY 94 + QE PHE 92 OK 19 98 - 19 - 4.9/160=5, 2.9/130=4...(5) HA VAL 104 + QE PHE 392 OK 19 87 - 21 - 2.3/3580=11, ~3579=3...(6) HA VAL 104 - QE PHE 92 OK 19 87 - 21 - 2.3/3580=11, ~3579=3...(6) HA2 GLY 94 - QE PHE 392 OK 16 78 - 21 - 4.9/160=5, 2.9/130=5...(6) HA2 GLY 94 - QE PHE 92 OK 16 78 - 21 - 4.9/160=5, 2.9/130=4...(6) HD3 PRO 112 - QE PHE 92 OK 16 65 - 24 - 3.0/158=4, 3.6/111=3...(9) HD3 PRO 112 - QE PHE 392 OK 14 65 - 21 - 3.0/158=4, 3.6/111=3...(7) HA GLU 113 - QE PHE 92 OK 13 85 - 15 - 8156/8216=2, 8155/165=1 HA GLU 113 - QE PHE 392 OK 13 85 - 15 - 8156/8216=2, 8155/165=1 HA LEU 45 - QE PHE 392 OK 12 90 - 14 - 4.3/160=2, 3.0/180=2...(4) HA LEU 45 - QE PHE 92 OK 12 90 - 13 - 4.3/160=2, 3.0/180=2...(4) HA ARG 66 - QE PHE 392 poor 8 81 - 10 - 107/2.2=1 HA ARG 66 - QE PHE 92 poor 8 81 - 10 - 107/2.2=1 HA LEU 84 - QE PHE 392 lone 5 90 - 6 - 2940/8216=1, 3.6/131=1 HA LYS 80 - QE PHE 392 lone 5 97 - 5 - HA LEU 84 - QE PHE 92 lone 5 90 - 6 - 2940/8216=1, 3.6/131=1 HA LYS 80 - QE PHE 92 lone 5 97 - 5 - 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 28 100 - 29 - 105/3.8=5, 114=4, ~105=4...(9) HD2 HIS 51 - HZ PHE 392 lone 2 89 - 2 - HD2 HIS 51 - HZ PHE 92 lone 2 89 - 2 - 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 29 87 - 34 - 105=10, 2.5/154=3...(11) HZ PHE 92 - QE PHE 392 OK 21 99 - 22 - 113=5, 3.8/105=3, ~105=2, ~113=2 HE22 GLN 59 - QE PHE 392 lone 5 93 - 6 - HE22 GLN 59 - QE PHE 92 lone 5 93 - 5 - 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 - 0 - HE22 GLN 64 - QE PHE 92 lone 0 60 - 0 - 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...(13) QE TYR 52 + HZ PHE 92 OK 41 93 - 44 - 109/2.2=19, 140/3.8=12...(10) Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 2 out of 6 assignments used, quality = 0.83: HA PRO 58 + HZ PHE 392 OK 59 99 - 60 - 2.3/168=14, 110/2.2=14...(13) HA PRO 58 + HZ PHE 92 OK 58 99 - 59 - 2.3/168=14, 110/2.2=14...(11) HA ARG 78 - HZ PHE 392 lone 5 90 - 6 - 110/2.2=2, 3.6/325=1 HA ARG 78 - HZ PHE 92 lone 5 90 - 5 - 110/2.2=2, 3.6/325=1 HA GLU 125 - HZ PHE 392 lone 2 65 - 3 - HA GLU 125 - HZ PHE 92 lone 2 65 - 3 - Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 4 out of 16 assignments used, quality = 0.77: HA ALA 116 + HZ PHE 392 OK 36 97 - 37 - 2.1/176=8, ~1657=6...(9) HA ALA 116 + HZ PHE 92 OK 34 97 - 35 - 2.1/176=8, ~1657=6...(9) HA ALA 115 + HZ PHE 392 OK 27 100 - 27 - ~1688=8, 2.1/178=5...(7) HA ALA 115 + HZ PHE 92 OK 25 100 - 25 - ~1688=7, 2.1/178=5...(7) HA LEU 89 - HZ PHE 392 lone 9 100 - 10 - 3192/3.8=2, 3168/5.8=2 HA LEU 89 - HZ PHE 92 lone 9 100 - 9 - 3192/3.8=2, 3168/5.8=2 HA LEU 65 - HZ PHE 392 lone 8 89 - 9 - 2385/3.8=3, 4.0/8289=2 HA LEU 65 - HZ PHE 92 lone 8 89 - 9 - 2385/3.8=3, 4.0/8289=2 HA GLN 59 - HZ PHE 392 lone 8 81 - 9 - 2196/8306=3, ~133=2, 2.5/170=1 HA GLN 59 - HZ PHE 92 lone 7 81 - 9 - 2196/8306=3, ~133=2, 2.5/170=1 QD PRO 38 - HZ PHE 392 lone 4 99 - 5 - QD PRO 38 - HZ PHE 92 lone 4 99 - 5 - HA GLN 82 - HZ PHE 392 lone 2 87 - 2 - HA GLN 82 - HZ PHE 92 lone 2 87 - 2 - QA GLY 106 - HZ PHE 392 lone 1 89 - 1 - QA GLY 106 - HZ PHE 92 lone 1 89 - 1 - 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 - 75 - 4.3=64, 2.5/325=6...(8) HE3 TRP 72 + HZ2 TRP 72 OK 58 100 - 58 - 5.0=40, 325/2.5=13...(6) HE3 TRP 72 + HZ2 TRP 372 OK 35 100 - 35 - 325/2.5=5, 325=5...(11) HZ3 TRP 72 + HZ2 TRP 372 OK 28 89 - 32 - 324/2.5=6, 2.5/325=4...(11) Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 2 out of 8 assignments used, quality = 0.51: HA LEU 87 + HH2 TRP 372 OK 30 96 - 32 - 4.0/3090=9, 121/2.5=9...(6) HA LEU 87 + HH2 TRP 72 OK 30 96 - 31 - 4.0/3090=9, 121/2.5=9...(6) HA PRO 38 - HH2 TRP 372 lone 6 93 - 6 - 121/2.5=2, 2.3/202=1, 250/5.0=1 HA ALA 95 - HH2 TRP 372 lone 6 97 - 6 - 121/2.5=2, 250/5.0=1 HA PRO 38 - HH2 TRP 72 lone 6 93 - 6 - 121/2.5=2, 2.3/202=1, 250/5.0=1 HA ALA 95 - HH2 TRP 72 lone 6 97 - 6 - 121/2.5=2, 250/5.0=1 HA CYS 49 - HH2 TRP 372 lone 0 78 - 1 - HA CYS 49 - HH2 TRP 72 lone 0 78 - 1 - Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 2 out of 6 assignments used, quality = 0.59: HA LEU 87 + HZ2 TRP 372 OK 36 100 - 36 - 120/2.5=13, 4.0/192=9...(8) HA LEU 87 + HZ2 TRP 72 OK 35 100 - 36 - 120/2.5=13, 4.0/192=9...(8) HA ALA 95 - HZ2 TRP 372 lone 9 100 - 9 - 120/2.5=3, 250/2.8=2, ~258=1 HA ALA 95 - HZ2 TRP 72 lone 9 100 - 9 - 120/2.5=3, 250/2.8=2, ~258=1 HA PRO 38 - HZ2 TRP 372 lone 7 76 - 9 - 120/2.5=3, 250/2.8=2, 2.3/189=1 HA PRO 38 - HZ2 TRP 72 lone 6 76 - 8 - 120/2.5=3, 250/2.8=2, 2.3/189=1 Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.90: HB2 TRP 72 + HE3 TRP 72 OK 82 97 - 85 - 4.2=72, 1.8/124=21...(8) HB2 TRP 72 + HE3 TRP 372 OK 46 97 - 47 - 1.8/124=12, 212/2.5=10...(11) 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): 3 out of 6 assignments used, quality = 0.66: HA CYS 69 + HE3 TRP 372 OK 40 98 - 41 - 213/2.5=11, 2553/4.2=8...(9) HA CYS 69 + HE3 TRP 72 OK 37 98 - 38 - 213/2.5=10, 2553/4.2=8...(7) HD3 ARG 108 + HE3 TRP 372 OK 11 83 - 13 - 213/2.5=4, 2638/4.2=2...(5) HD3 ARG 108 - HE3 TRP 72 poor 9 83 - 11 - 213/2.5=3, 2638/4.2=2...(5) HB2 PHE 92 - HE3 TRP 372 lone 2 76 - 2 - HB2 PHE 92 - HE3 TRP 72 lone 1 76 - 2 - Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 2 out of 8 assignments used, quality = 0.94: HB3 TRP 72 + HE3 TRP 72 OK 88 99 - 90 - 4.2=77, 1.8/122=24...(10) HB3 TRP 72 + HE3 TRP 372 OK 51 99 - 52 - 1.8/122=13, 214/2.5=11...(12) HD3 ARG 78 - HE3 TRP 372 lone 4 100 - 4 - HD3 ARG 78 - HE3 TRP 72 lone 3 100 - 3 - 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 0 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 = 0.79: QB ALA 43 + HE3 TRP 372 OK 45 98 - 46 - 1632/4.9=13, 1630/4.2=10...(9) QB ALA 43 + HE3 TRP 72 OK 44 98 - 45 - 1632/4.8=14, 1630/4.2=11...(7) QG ARG 48 + HE3 TRP 372 OK 17 100 - 17 - 1988/4.3=3, 4.2/137=3...(7) QG ARG 48 + HE3 TRP 72 OK 16 100 - 17 - 1988/4.3=3, 4.2/137=2...(7) QB ALA 95 - HE3 TRP 372 lone 7 99 - 7 - 223/5.1=1, 2633/4.2=1...(4) QB ALA 95 - HE3 TRP 72 lone 7 99 - 7 - 223/5.1=1, 2633/4.2=1...(4) HG LEU 45 - HE3 TRP 372 lone 3 100 - 3 - HG LEU 45 - HE3 TRP 72 lone 3 100 - 3 - QG ARG 66 - HE3 TRP 372 lone 2 65 - 4 - QG ARG 66 - HE3 TRP 72 lone 2 65 - 4 - HG2 LYS 80 - HE3 TRP 372 lone 2 100 - 2 - HG2 LYS 80 - HE3 TRP 72 lone 2 100 - 2 - QG ARG 46 - HE3 TRP 372 lone 0 60 - 1 - QG ARG 46 - HE3 TRP 72 lone 0 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 30 100 - 30 - 249=6, 5.3/219=3...(12) 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 41 100 - 42 - 248=7, 135/2.5=6...(15) Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.91: H PHE 92 + QD PHE 92 OK 77 78 - 98 - 4.5=94, 3250/2.5=23...(21) H PHE 92 + QD PHE 392 OK 61 78 - 78 - 3250/2.4=16, 3247/2.4=13...(26) Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 4.49 A): 5 out of 10 assignments used, quality = 0.92: H GLY 94 + QE PHE 392 OK 43 90 - 47 - 4.6/3290=10, 437/4.4=8...(16) H GLY 94 + QE PHE 92 OK 42 90 - 46 - 4.6/3290=11, 437/4.4=8...(15) H ALA 61 + QE PHE 392 OK 38 57 - 67 - 2.9/8146=35, ~8145=25...(8) H ALA 117 + QE PHE 392 OK 36 100 - 37 - 3.6/1657=9, 4.6/964=9...(10) H ALA 117 + QE PHE 92 OK 35 100 - 35 - 3.6/1657=9, 4.6/964=9...(9) H ALA 61 - QE PHE 92 OK 19 57 - 32 - 4.6/187=9, 2.9/1666=9...(8) H GLU 90 - QE PHE 392 OK 17 96 - 18 - 406/6.5=7, 2311/8216=2 H GLU 90 - QE PHE 92 OK 17 96 - 17 - 406/6.5=6, 2311/8216=2 H VAL 77 - QE PHE 392 lone 5 78 - 6 - 3.0/2771=4 H VAL 77 - QE PHE 92 lone 5 78 - 6 - 3.0/2771=4 Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 2 out of 12 assignments used, quality = 0.58: H VAL 119 + QE PHE 392 OK 35 68 - 52 - 4.0/3973=14, 582=11...(18) H VAL 119 + QE PHE 92 OK 35 68 - 51 - 4.0/3973=14, 582=11...(18) H GLU 85 - QE PHE 392 lone 5 100 - 5 - H GLU 85 - QE PHE 92 lone 5 100 - 5 - H ALA 43 - QE PHE 392 lone 3 85 - 3 - 2.9/160=1 H ALA 43 - QE PHE 92 lone 3 85 - 3 - 2.9/160=1 HE21 GLN 71 - QE PHE 392 lone 3 93 - 3 - HE21 GLN 71 - QE PHE 92 lone 3 93 - 3 - H GLN 82 - QE PHE 392 lone 3 63 - 4 - H GLN 82 - QE PHE 92 lone 3 63 - 4 - H ALA 42 - QE PHE 392 lone 1 100 - 1 - H ALA 42 - QE PHE 92 lone 1 100 - 1 - Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.42 A): 4 out of 10 assignments used, quality = 0.97: H LEU 62 + QE PHE 392 OK 76 99 - 77 - 3.7/8146=29, 4.4/8216=24...(19) H LEU 62 + QE PHE 92 OK 60 99 - 60 - 187=18, 186/2.2=8...(22) H LEU 93 + QE PHE 392 OK 46 78 - 58 - 4.8/3290=10, 4.6/105=8...(20) H LEU 93 + QE PHE 92 OK 43 78 - 55 - 4.6/154=11, 4.8/3290=10...(17) H LEU 45 - QE PHE 392 OK 17 100 - 17 - 4.9/160=2, 8147/8146=2...(6) H LEU 45 - QE PHE 92 OK 17 100 - 16 - 4.9/160=2, 8147/8146=2...(6) H GLN 64 - QE PHE 392 lone 8 89 - 9 - H GLN 64 - QE PHE 92 lone 8 89 - 8 - H ALA 102 - QE PHE 392 lone 5 57 - 8 - 8147/8146=2, 4.7/133=1 H ALA 102 - QE PHE 92 lone 5 57 - 8 - 8147/8146=2, 4.7/133=1 Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 4 out of 12 assignments used, quality = 0.98: H ALA 116 + QE PHE 392 OK 67 97 - 69 - 964=18, 3.7/1688=16...(17) H ALA 116 + QE PHE 92 OK 66 97 - 67 - 964=17, 3.7/1688=15...(16) H GLN 59 + QE PHE 392 OK 55 99 - 56 - 3.6/110=14, 4.0/2170=12...(16) H GLN 59 + QE PHE 92 OK 55 99 - 55 - 3.6/110=14, 4.0/2170=12...(15) H LEU 89 - QE PHE 92 OK 24 96 - 26 - 4.1/163=3, 468/2.2=3...(7) H LEU 89 - QE PHE 392 OK 24 96 - 26 - 4.1/163=3, 468/2.2=3...(7) H GLN 101 - QE PHE 392 OK 20 100 - 20 - 468/2.2=3, ~3521=2...(8) H GLN 101 - QE PHE 92 OK 19 100 - 19 - 468/2.2=3, ~3521=2...(8) H LEU 68 - QE PHE 392 lone 8 89 - 9 - 964=2 H LEU 68 - QE PHE 92 lone 8 89 - 8 - 964=2 H GLY 127 - QE PHE 392 lone 4 99 - 4 - H GLY 127 - QE PHE 92 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 = 0.53: HE ARG 48 + HH2 TRP 72 OK 31 100 - 31 - 1345=10, 2.5/1982=5...(8) HE ARG 48 + HH2 TRP 372 OK 31 100 - 31 - 1345=10, 2.5/1982=5...(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 41 100 - 41 - 128/2.5=14, 5.9/324=5...(10) Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 4.59 A): 0 out of 12 assignments used, low quality = 0.34: H ARG 70 - HE3 TRP 372 OK 19 100 - 19 - 3.6/123=13, 195/4.3=2, 195/5.0=2 H ARG 70 - HE3 TRP 72 OK 18 100 - 18 - 3.6/123=12, 195/4.3=2, 195/5.0=2 H GLY 121 - HE3 TRP 372 lone 6 100 - 6 - 1316/4.2=5 H GLY 121 - HE3 TRP 72 lone 5 100 - 5 - 1316/4.2=4 H VAL 104 - HE3 TRP 372 lone 3 100 - 3 - H VAL 104 - HE3 TRP 72 lone 3 100 - 3 - H GLU 41 - HE3 TRP 372 lone 2 100 - 2 - H GLU 41 - HE3 TRP 72 lone 2 100 - 2 - H ALA 115 - HE3 TRP 372 lone 1 93 - 1 - H ALA 115 - HE3 TRP 72 lone 1 93 - 1 - H GLY 128 - HE3 TRP 372 lone 0 81 - 1 - H GLY 128 - HE3 TRP 72 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 = 0.00: H LEU 84 - HE3 TRP 372 lone 9 100 - 9 - 1082/211=3, 4.5/209=1...(5) H LEU 84 - HE3 TRP 72 lone 9 100 - 9 - 1082/211=3, 4.5/209=1...(5) H CYS 49 - HE3 TRP 372 lone 4 90 - 4 - 4.2/125=3 H CYS 49 - HE3 TRP 72 lone 3 90 - 4 - 4.2/125=3 H ARG 78 - HE3 TRP 372 lone 2 89 - 3 - 1021/4.2=1 H ARG 78 - HE3 TRP 72 lone 2 89 - 3 - 1021/4.2=1 H ARG 108 - HE3 TRP 372 lone 2 65 - 3 - 6.2/123=2 H ARG 108 - HE3 TRP 72 lone 2 65 - 3 - 6.2/123=2 H GLY 106 - HE3 TRP 372 lone 1 76 - 1 - H GLY 106 - HE3 TRP 72 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 = 0.73: HA LEU 86 + HZ2 TRP 372 OK 42 76 - 56 - 4.0/194=15, 2.9/191=13...(14) HA LEU 86 + HZ2 TRP 72 OK 42 76 - 56 - 4.0/194=15, 2.9/191=12...(14) HA GLU 67 + HZ2 TRP 72 OK 11 100 - 10 - 4.8/139=3, 2475/2.5=2 HA GLU 67 + HZ2 TRP 372 OK 10 100 - 10 - 4.8/139=3, 2475/2.5=2 HA3 GLY 39 - HZ2 TRP 372 lone 5 100 - 5 - 1.8/139=2 HA3 GLY 39 - HZ2 TRP 72 lone 5 100 - 5 - 1.8/139=2 HA GLU 60 - HZ2 TRP 372 lone 3 97 - 3 - HA GLU 60 - HZ2 TRP 72 lone 3 97 - 3 - HA LEU 118 - HZ2 TRP 372 lone 2 81 - 2 - HA LEU 118 - HZ2 TRP 72 lone 2 81 - 2 - HA GLU 76 - HZ2 TRP 372 lone 2 83 - 2 - HA GLU 76 - HZ2 TRP 72 lone 2 83 - 2 - HA GLU 53 - HZ2 TRP 372 lone 2 83 - 2 - HA GLU 53 - HZ2 TRP 72 lone 2 83 - 2 - HA2 GLY 57 - HZ2 TRP 372 lone 1 100 - 1 - HA2 GLY 57 - HZ2 TRP 72 lone 1 100 - 1 - 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): 6 out of 18 assignments used, quality = 0.67: HA LEU 68 + HZ2 TRP 72 OK 18 100 - 18 - 3.0/2524=3, 3.0/2520=2...(6) HA LEU 68 + HZ2 TRP 372 OK 18 100 - 18 - 3.0/2524=3, 3.0/2520=2...(6) HA ALA 43 + HZ2 TRP 72 OK 18 92 - 19 - 2.1/1652=8, ~258=5, 53/5.0=4 HA ALA 43 + HZ2 TRP 372 OK 17 92 - 19 - 2.1/1652=8, ~258=5, 53/5.0=4 HA GLU 90 + HZ2 TRP 372 OK 15 71 - 22 - 3.0/402=5, 2.5/188=5...(6) HA GLU 90 + HZ2 TRP 72 OK 15 71 - 21 - 2.5/188=5, 3.0/402=5...(6) HA ALA 42 - HZ2 TRP 72 lone 9 100 - 9 - 5.0/1652=5, 53/5.0=1 HA ALA 42 - HZ2 TRP 372 lone 8 100 - 8 - 5.0/1652=5, 53/5.0=1 HA2 GLY 39 - HZ2 TRP 372 lone 7 100 - 7 - 53/5.0=2, 1.8/138=1 HA2 GLY 39 - HZ2 TRP 72 lone 7 100 - 7 - 53/5.0=2, 1.8/138=1 HA LEU 96 - HZ2 TRP 372 lone 6 100 - 6 - HA LEU 96 - HZ2 TRP 72 lone 5 100 - 5 - HD2 PRO 58 - HZ2 TRP 372 lone 2 60 - 3 - HD2 PRO 58 - HZ2 TRP 72 lone 2 60 - 3 - HA GLU 85 - HZ2 TRP 372 lone 1 97 - 2 - HA GLU 85 - HZ2 TRP 72 lone 1 97 - 2 - HA GLU 114 - HZ2 TRP 72 lone 1 71 - 2 - HA GLU 114 - HZ2 TRP 372 lone 1 71 - 2 - Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 2 out of 2 assignments used, quality = 0.78: QE TYR 52 + QD PHE 392 OK 53 92 - 58 - 109/2.2=22, 115/3.8=15...(17) QE TYR 52 + QD PHE 92 OK 52 92 - 57 - 109/2.2=21, 115/3.8=15...(16) Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 4 out of 10 assignments used, quality = 0.93: HB2 PHE 92 + QD PHE 92 OK 83 83 - 100 - 2.5=100 HB2 PHE 92 + QD PHE 392 OK 48 83 - 58 - 154/2.2=7, 4.1/129=6...(19) HD2 ARG 66 + QD PHE 392 OK 11 99 - 11 - 154/2.2=1, 2268/8215=1 HD2 ARG 66 + QD PHE 92 OK 10 99 - 10 - 154/2.2=1 HB2 CYS 49 - QD PHE 392 lone 8 100 - 8 - 2002/3.7=2, 154/2.2=2 HB2 CYS 49 - QD PHE 92 lone 8 100 - 8 - 2002/3.7=2, 154/2.2=1 HE2 LYS 80 - QD PHE 392 lone 5 100 - 5 - HE2 LYS 80 - QD PHE 92 lone 5 100 - 5 - HD2 ARG 78 - QD PHE 392 lone 2 85 - 2 - HD2 ARG 78 - QD PHE 92 lone 2 85 - 2 - Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 4 out of 16 assignments used, quality = 0.55: HB VAL 88 + QD PHE 392 OK 23 100 - 23 - 1165/4.5=5, 2.1/2760=4...(7) HB VAL 88 + QD PHE 92 OK 22 100 - 22 - 1165/4.5=5, 2.1/2760=4...(7) HB2 LEU 87 + QD PHE 392 OK 13 100 - 13 - 1165/4.5=3, 1606/8145=2 HB2 LEU 87 + QD PHE 92 OK 13 100 - 13 - 1165/4.5=3, 1606/8145=2 HG3 GLU 60 - QD PHE 392 lone 4 63 - 7 - 1606/8145=3 HG3 GLU 60 - QD PHE 92 lone 4 63 - 6 - 1606/8145=2 HB2 PRO 126 - QD PHE 392 lone 4 93 - 4 - HB2 PRO 126 - QD PHE 92 lone 4 93 - 4 - QG GLU 99 - QD PHE 392 lone 3 96 - 3 - QG GLU 99 - QD PHE 92 lone 3 96 - 3 - QG GLU 125 - QD PHE 392 lone 3 78 - 4 - QG GLU 125 - QD PHE 92 lone 3 78 - 4 - QB GLN 107 - QD PHE 392 lone 2 65 - 3 - QB GLN 107 - QD PHE 92 lone 2 65 - 3 - HG2 GLU 41 - QD PHE 392 lone 2 97 - 2 - HG2 GLU 41 - QD PHE 92 lone 2 97 - 2 - 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): 6 out of 26 assignments used, quality = 0.94: QB ALA 61 + QD PHE 392 OK 65 89 - 74 - 8145=44, 8146/2.2=33...(11) HB3 PRO 112 + QD PHE 92 OK 32 100 - 32 - 8266/8215=10, 158/2.2=4...(9) HB2 LEU 93 + QD PHE 392 OK 32 83 - 38 - 3.1/3289=5, ~3290=5...(13) HB2 LEU 93 + QD PHE 92 OK 31 83 - 37 - 3.1/3289=6, ~3290=5...(12) QB ALA 61 + QD PHE 92 OK 26 89 - 29 - 1666/2.2=7, 3.7/186=4...(10) HB3 PRO 112 + QD PHE 392 OK 26 100 - 26 - 158/2.2=3, 3751/8215=3...(10) HG LEU 118 - QD PHE 392 lone 5 73 - 7 - 4.9/627=2, 2.1/3914=1 HB3 GLU 113 - QD PHE 92 lone 5 99 - 5 - HB3 GLU 113 - QD PHE 392 lone 5 99 - 5 - QB ARG 46 - QD PHE 392 lone 5 93 - 5 - QB ARG 46 - QD PHE 92 lone 5 93 - 5 - HG LEU 118 - QD PHE 92 lone 5 73 - 7 - 4.9/627=2 HB3 PRO 109 - QD PHE 392 lone 4 73 - 5 - HB3 PRO 109 - QD PHE 92 lone 4 73 - 5 - HB3 ARG 103 - QD PHE 392 lone 2 99 - 2 - HB3 ARG 103 - QD PHE 92 lone 2 99 - 2 - HB3 GLU 125 - QD PHE 392 lone 2 71 - 3 - HB3 GLU 125 - QD PHE 92 lone 2 71 - 3 - HB2 ARG 74 - QD PHE 392 lone 1 97 - 2 - HB2 ARG 74 - QD PHE 92 lone 1 97 - 2 - HG LEU 122 - QD PHE 392 lone 1 73 - 2 - HG LEU 122 - QD PHE 92 lone 1 73 - 2 - HB2 ARG 124 - QD PHE 392 lone 1 95 - 1 - HB2 ARG 124 - QD PHE 92 lone 1 95 - 1 - HB3 GLU 81 - QD PHE 392 lone 0 60 - 1 - HB3 GLU 81 - QD PHE 92 lone 0 60 - 1 - Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 4 out of 10 assignments used, quality = 0.90: HG LEU 62 + QD PHE 392 OK 59 83 - 71 - 2.1/8215=31, ~8216=15...(18) HG LEU 62 + QD PHE 92 OK 40 83 - 48 - 2.1/147=7, 180/2.2=5...(18) QB ALA 115 + QD PHE 392 OK 38 99 - 38 - 1688/2.2=12, 1687=11...(10) QB ALA 115 + QD PHE 92 OK 36 99 - 36 - 1688/2.2=11, 1687=10...(9) HB3 LEU 45 - QD PHE 392 poor 9 76 - 12 - 3.1/3200=3, 180/2.2=1, ~160=1 HB3 LEU 45 - QD PHE 92 poor 9 76 - 12 - 3.1/3200=3, 180/2.2=1, ~160=1 QB ALA 55 - QD PHE 92 lone 5 83 - 6 - 2112/8145=3 QB ALA 55 - QD PHE 392 lone 5 83 - 6 - 2112/8145=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): 2 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + QD PHE 392 OK 88 100 - 88 - 8215=49, 8216/2.2=33...(19) QD2 LEU 62 + QD PHE 92 OK 67 100 - 67 - 2308=9, 2309/2.2=9...(19) QD1 LEU 73 - QD PHE 392 OK 37 99 - 37 - 166/2.2=5, 2.1/149=4...(13) QD1 LEU 73 - QD PHE 92 OK 36 99 - 36 - 166/2.2=5, 2.1/149=4...(12) HB3 ARG 44 - QD PHE 392 OK 13 99 - 13 - 166/2.2=1, 1172/4.5=1...(5) HB3 ARG 44 - QD PHE 92 OK 12 99 - 12 - 166/2.2=1, 3238/2.5=1...(4) ?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): 4 out of 4 assignments used, quality = 0.95: QD1 LEU 96 + QD PHE 392 OK 73 100 - 74 - 165/2.2=15, 2.1/153=14...(21) QD1 LEU 96 + QD PHE 92 OK 73 100 - 73 - 165/2.2=15, 2.1/153=14...(20) ?HB3 LEU 73 + QD PHE 392 OK 16 76 - 20 - 165/2.2=4, 768/4.5=2, 182/3.8=2 ?HB3 LEU 73 + QD PHE 92 OK 15 76 - 20 - 165/2.2=4, 182/3.8=2, 768/4.6=2 Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 8 out of 8 assignments used, quality = 0.89: QD1 LEU 65 + QD PHE 392 OK 38 83 - 46 - 2395=8, 2.1/2402=6...(14) QD1 LEU 65 + QD PHE 92 OK 37 83 - 45 - 2395=8, 2.1/2402=6...(14) QD2 LEU 93 + QD PHE 392 OK 22 73 - 30 - 3290/2.2=6, 3289=4...(11) QD2 LEU 93 + QD PHE 92 OK 21 73 - 29 - 3290/2.2=6, 3289=5...(10) ?HB3 LEU 73 + QD PHE 392 OK 19 97 - 20 - 164/2.2=4, 1170/4.5=2...(7) HG LEU 73 + QD PHE 392 OK 18 87 - 21 - 2.1/147=4, 164/2.2=3...(8) ?HB3 LEU 73 + QD PHE 92 OK 18 97 - 18 - 164/2.2=3, 3230/3.7=2...(7) HG LEU 73 + QD PHE 92 OK 18 87 - 20 - 2.1/147=3, 164/2.2=3...(8) Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 6 out of 22 assignments used, quality = 0.94: HB3 LEU 96 + QD PHE 392 OK 53 95 - 56 - 3.1/148=11, 3.1/153=11...(13) HB3 LEU 96 + QD PHE 92 OK 53 95 - 56 - 3.1/148=11, 3.1/153=11...(13) QG1 VAL 88 + QD PHE 92 OK 32 100 - 32 - 8196/8215=6, 2769/4.5=5...(9) QG1 VAL 88 + QD PHE 392 OK 31 100 - 31 - 2769/4.5=6, 2.1/142=5...(10) QD1 LEU 93 + QD PHE 392 OK 26 63 - 42 - 2.1/3289=8, ~3290=8...(12) QD1 LEU 93 + QD PHE 92 OK 25 63 - 40 - ~3290=8, 2.1/3289=8...(11) QG2 ILE 100 - QD PHE 92 OK 23 99 - 24 - 1673=4, 3.0/3487=3...(7) QG2 ILE 100 - QD PHE 392 OK 23 99 - 23 - 1673=4, 3.0/3487=3...(7) QD2 LEU 118 - QD PHE 392 OK 11 99 - 11 - 3914=1, 2.1/3919=1 QD1 ILE 100 - QD PHE 92 OK 10 65 - 16 - 3.0/1673=3, 3487=2...(5) QD1 ILE 100 - QD PHE 392 OK 10 65 - 15 - 3.0/1673=3, 3487=2...(5) QD2 LEU 118 - QD PHE 92 lone 10 99 - 10 - 3914=1, 2.1/3919=1 QG1 VAL 77 - QD PHE 392 lone 10 100 - 10 - ~2771=2, 2769/4.5=2 QG1 VAL 77 - QD PHE 92 lone 10 100 - 9 - ~2771=2, 2769/4.5=2 QD1 LEU 118 - QD PHE 392 poor 8 71 - 11 - 3923/4.5=3, 2.1/3914=1 QD1 LEU 118 - QD PHE 92 poor 7 71 - 10 - 3923/4.6=3, 2.1/3914=1 QG2 VAL 77 - QD PHE 392 lone 5 81 - 6 - ~2771=2 QG2 VAL 77 - QD PHE 92 lone 5 81 - 6 - ~2771=2 QD2 LEU 86 - QD PHE 392 lone 4 89 - 4 - QD2 LEU 86 - QD PHE 92 lone 4 89 - 4 - ?HB3 LEU 73 - QD PHE 392 lone 4 100 - 3 - ?HB3 LEU 73 - QD PHE 92 lone 3 100 - 3 - Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 4 out of 6 assignments used, quality = 0.62: QG1 VAL 119 + QD PHE 392 OK 32 65 - 49 - 3973/2.2=12, ~3977=8...(13) QG1 VAL 119 + QD PHE 92 OK 31 65 - 48 - 3973/2.2=12, ~3977=8...(12) QD1 LEU 68 + QD PHE 392 OK 10 83 - 13 - 2509=3, 2496/2.4=1...(6) QD1 LEU 68 + QD PHE 92 OK 10 83 - 13 - 2509=3, 2496/2.5=1...(6) ?HB3 LEU 73 - QD PHE 392 lone 3 100 - 3 - ?HB3 LEU 73 - QD PHE 92 lone 3 100 - 3 - Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 4 out of 28 assignments used, quality = 0.93: HB3 PRO 58 + QD PHE 392 OK 62 98 - 64 - 8254=13, 2175/2.2=13...(13) HB3 PRO 58 + QD PHE 92 OK 62 98 - 63 - 8254=13, 2175/2.2=12...(12) HB2 PRO 112 + QD PHE 92 OK 35 93 - 37 - 8264/8215=9, 1.8/144=6...(9) HB2 PRO 112 + QD PHE 392 OK 29 93 - 31 - 1.8/144=4, 3752/8215=4...(10) HG3 PRO 97 - QD PHE 392 OK 23 90 - 26 - ~155=5, 1.8/3431=5...(8) HG3 PRO 97 - QD PHE 92 OK 23 90 - 25 - ~155=5, 1.8/3431=4...(8) QB GLN 59 - QD PHE 392 OK 16 68 - 23 - 3.3/164=4, ~133=2...(11) QB GLN 59 - QD PHE 92 OK 15 68 - 22 - 3.3/164=4, ~133=2...(11) QB GLN 105 - QD PHE 392 OK 11 97 - 12 - 4.5/3579=3, 159/2.2=2...(4) QB GLN 105 - QD PHE 92 OK 11 97 - 12 - 4.5/3579=3, 159/2.2=2...(4) HB2 GLN 101 - QD PHE 392 poor 8 65 - 13 - 3.0/3521=2, 3.0/4101=2...(5) HB2 GLN 101 - QD PHE 92 poor 8 65 - 12 - 3.0/3521=2, 3.0/4101=2...(5) HG3 PRO 98 - QD PHE 392 lone 8 87 - 9 - 2.3/3443=4 HG3 PRO 98 - QD PHE 92 lone 8 87 - 9 - 2.3/3443=4 QB PRO 75 - QD PHE 392 lone 5 100 - 5 - QB PRO 75 - QD PHE 92 lone 5 100 - 5 - HG2 PRO 109 - QD PHE 392 lone 4 78 - 5 - HG2 PRO 109 - QD PHE 92 lone 4 78 - 5 - QB GLU 114 - QD PHE 92 lone 4 57 - 7 - QB GLU 114 - QD PHE 392 lone 4 57 - 6 - HB3 PRO 38 - QD PHE 392 lone 3 100 - 3 - HB3 PRO 38 - QD PHE 92 lone 3 100 - 3 - QG PRO 126 - QD PHE 392 lone 3 90 - 3 - 2.2/142=1 QG PRO 126 - QD PHE 92 lone 3 90 - 3 - 2.2/142=1 HB2 GLU 125 - QD PHE 392 lone 3 71 - 4 - HB2 GLU 125 - QD PHE 92 lone 3 71 - 4 - HG3 PRO 40 - QD PHE 392 lone 1 65 - 2 - HG3 PRO 40 - QD PHE 92 lone 1 65 - 2 - 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 79 99 - 80 - 167/2.2=20, 2.1/148=18...(24) QD2 LEU 96 + QD PHE 92 OK 79 99 - 80 - 167/2.2=20, 2.1/148=18...(26) Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 3.78 A): 2 out of 10 assignments used, quality = 0.74: HB2 PHE 92 + QE PHE 92 OK 59 83 - 71 - 4.4=62, 3.0/111=5...(8) HB2 PHE 92 + QE PHE 392 OK 36 83 - 44 - 2.5/105=11, 141/2.2=10...(11) HB2 CYS 49 - QE PHE 392 lone 7 100 - 7 - 2002/5.6=2, 141/2.2=2 HD2 ARG 66 - QE PHE 392 lone 7 99 - 7 - 141/2.2=2, 2268/8216=1 HB2 CYS 49 - QE PHE 92 lone 7 100 - 7 - 2002/5.6=2, 141/2.2=2 HD2 ARG 66 - QE PHE 92 lone 7 99 - 7 - 141/2.2=2 HE2 LYS 80 - QE PHE 392 lone 5 100 - 5 - 141/2.2=1 HE2 LYS 80 - QE PHE 92 lone 5 100 - 5 - 141/2.2=1 HD2 ARG 78 - QE PHE 392 lone 2 85 - 2 - HD2 ARG 78 - QE PHE 92 lone 2 85 - 2 - Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 4 out of 12 assignments used, quality = 0.66: HD3 PRO 97 + QE PHE 392 OK 27 65 - 41 - 4.7/167=12, 4.7/165=11...(14) HD3 PRO 97 + QE PHE 92 OK 27 65 - 41 - 4.7/167=12, 4.7/165=11...(14) HA LEU 73 + QE PHE 392 OK 21 68 - 30 - 2.9/162=6, 4.1/166=5...(9) HA LEU 73 + QE PHE 92 OK 20 68 - 29 - 2.9/162=6, 4.1/166=4...(9) HD2 ARG 70 - QE PHE 392 lone 2 85 - 2 - HD2 ARG 70 - QE PHE 92 lone 2 85 - 2 - HD2 ARG 44 - QE PHE 392 lone 2 68 - 2 - 3.6/166=1 HD2 ARG 44 - QE PHE 92 lone 1 68 - 2 - 3.6/166=1 QD ARG 124 - QE PHE 392 lone 1 96 - 1 - QD ARG 124 - QE PHE 92 lone 1 96 - 1 - QD ARG 74 - QE PHE 92 lone 1 93 - 1 - QD ARG 74 - QE PHE 392 lone 1 93 - 1 - Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 2 out of 20 assignments used, quality = 0.94: HB2 PRO 58 + QE PHE 392 OK 76 100 - 76 - 2170=15, 2.3/110=14...(22) HB2 PRO 58 + QE PHE 92 OK 75 100 - 76 - 2170=15, 2.3/110=14...(22) HG2 GLN 101 - QE PHE 392 OK 14 92 - 15 - 3505/167=2, ~4101=2...(6) HG2 GLN 101 - QE PHE 92 OK 14 92 - 15 - 3505/167=2, ~4101=2...(6) HB2 PRO 98 - QE PHE 392 OK 12 97 - 12 - 3443/2.2=4, 3443/2.2=3 HB2 PRO 98 - QE PHE 92 OK 12 97 - 12 - 3443/2.2=4, 3443/2.2=3 QG GLN 105 - QE PHE 392 poor 10 97 - 10 - 3.4/111=2, 2.1/159=2, 168/2.2=1 QG GLN 105 - QE PHE 92 poor 10 97 - 10 - 3.4/111=2, 2.1/159=2, 168/2.2=1 HG2 GLU 114 - QE PHE 92 lone 7 100 - 7 - 4.0/2070=1 HG2 GLU 114 - QE PHE 392 lone 6 100 - 6 - HG2 GLU 60 - QE PHE 392 lone 5 89 - 5 - HG2 GLU 67 - QE PHE 392 lone 5 92 - 5 - HG2 GLU 67 - QE PHE 92 lone 5 92 - 5 - HG2 GLU 60 - QE PHE 92 lone 5 89 - 5 - HG2 GLU 85 - QE PHE 392 lone 3 100 - 3 - HG2 GLU 85 - QE PHE 92 lone 3 100 - 3 - HG2 GLU 76 - QE PHE 392 lone 2 100 - 2 - HG2 GLU 76 - QE PHE 92 lone 2 100 - 2 - 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 = 0.97: HB VAL 119 + QE PHE 392 OK 62 98 - 63 - 2.1/3973=18, 2.1/3977=11...(13) HB VAL 119 + QE PHE 92 OK 62 98 - 63 - 2.1/3973=18, 2.1/3977=11...(13) HG2 PRO 58 + QE PHE 392 OK 52 87 - 60 - 2.3/2170=12, 2.3/2175=11...(14) HG2 PRO 58 + QE PHE 92 OK 52 87 - 60 - 2.3/2170=12, 2.3/2175=11...(14) HG2 PRO 97 - QE PHE 392 OK 29 100 - 29 - 2.3/155=8, 3431/2.2=4...(11) HG2 PRO 97 - QE PHE 92 OK 28 100 - 29 - 2.3/155=7, 3431/2.2=4...(11) HB2 LEU 89 - QE PHE 392 OK 12 95 - 12 - ~3200=3, ~3192=2...(4) HB2 LEU 89 - QE PHE 92 OK 12 95 - 12 - ~3200=3, ~3192=2...(4) HG3 GLU 114 - QE PHE 92 lone 7 98 - 7 - HG3 GLU 114 - QE PHE 392 lone 7 98 - 7 - HB2 PRO 38 - QE PHE 392 lone 5 96 - 5 - HB2 PRO 38 - QE PHE 92 lone 5 96 - 5 - HB2 GLN 64 - QE PHE 392 lone 4 100 - 4 - HB2 GLN 64 - QE PHE 92 lone 4 100 - 4 - QG GLU 54 - QE PHE 392 lone 4 92 - 4 - 2190/109=2 QG GLU 54 - QE PHE 92 lone 4 92 - 4 - 2190/109=2 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 2 83 - 3 - HG3 GLU 85 - QE PHE 92 lone 2 83 - 3 - HG2 PRO 40 - QE PHE 392 lone 2 96 - 2 - HG2 PRO 40 - QE PHE 92 lone 2 96 - 2 - QG GLU 125 - QE PHE 392 lone 2 71 - 3 - QG GLU 125 - QE PHE 92 lone 2 71 - 3 - HG3 GLU 76 - QE PHE 392 lone 2 100 - 2 - HG3 GLU 76 - QE PHE 92 lone 2 100 - 2 - QB GLN 107 - QE PHE 392 lone 1 83 - 1 - QB GLN 107 - QE PHE 92 lone 1 83 - 1 - Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 6 out of 26 assignments used, quality = 0.91: QB ALA 61 + QE PHE 392 OK 59 89 - 67 - 8146=36, 8145/2.2=29...(9) QB ALA 61 + QE PHE 92 OK 29 89 - 33 - 1666=8, 3.7/187=6...(9) HB3 PRO 112 + QE PHE 92 OK 28 100 - 28 - 8266/8216=7, 144/2.2=4...(9) HB2 LEU 93 + QE PHE 92 OK 26 83 - 31 - 3.1/3290=8, 144/2.2=3...(12) HB2 LEU 93 + QE PHE 392 OK 26 83 - 31 - 3.1/3290=7, 144/2.2=3...(12) HB3 PRO 112 + QE PHE 392 OK 23 100 - 23 - 2.3/111=3, 144/2.2=3...(10) HG LEU 118 - QE PHE 392 lone 6 73 - 9 - 4.9/582=4 HG LEU 118 - QE PHE 92 lone 6 73 - 8 - 4.9/582=4 HB3 GLU 113 - QE PHE 92 lone 5 99 - 5 - HB3 GLU 113 - QE PHE 392 lone 5 99 - 5 - HB3 PRO 109 - QE PHE 392 lone 4 73 - 5 - HB3 PRO 109 - QE PHE 92 lone 4 73 - 5 - QB ARG 46 - QE PHE 392 lone 3 93 - 4 - QB ARG 46 - QE PHE 92 lone 3 93 - 3 - HB3 ARG 103 - QE PHE 392 lone 2 99 - 2 - HB3 GLU 125 - QE PHE 392 lone 2 71 - 3 - HB3 ARG 103 - QE PHE 92 lone 2 99 - 2 - HB3 GLU 125 - QE PHE 92 lone 2 71 - 3 - HB2 ARG 74 - QE PHE 92 lone 1 97 - 1 - HB2 ARG 74 - QE PHE 392 lone 1 97 - 1 - HG LEU 122 - QE PHE 392 lone 1 73 - 2 - HG LEU 122 - QE PHE 92 lone 1 73 - 2 - HB2 ARG 124 - QE PHE 392 lone 1 95 - 1 - HB2 ARG 124 - QE PHE 92 lone 1 95 - 1 - 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): 4 out of 24 assignments used, quality = 0.94: HB3 PRO 58 + QE PHE 392 OK 64 92 - 70 - 2.3/110=13, 1.8/2170=12...(21) HB3 PRO 58 + QE PHE 92 OK 64 92 - 69 - 2.3/110=13, 1.8/2170=12...(21) HB2 PRO 112 + QE PHE 92 OK 36 99 - 37 - 8264/8216=8, 1.8/158=5...(10) HB2 PRO 112 + QE PHE 392 OK 31 99 - 31 - 1.8/158=4, 2.3/111=4...(11) HG3 PRO 97 - QE PHE 392 OK 24 97 - 25 - 2.3/155=7, ~3431=3...(10) HG3 PRO 97 - QE PHE 92 OK 24 97 - 25 - 2.3/155=7, 1.8/157=3...(10) QB GLN 59 - QE PHE 392 OK 18 83 - 22 - 3.3/133=4, 2.5/111=3...(8) QB GLN 59 - QE PHE 92 OK 17 83 - 21 - 3.3/133=3, 2.5/111=3...(6) QB GLN 105 - QE PHE 392 OK 16 100 - 16 - 4.5/3580=7, 2.5/111=2, 2.1/156=1 QB GLN 105 - QE PHE 92 OK 16 100 - 16 - 4.5/3580=7, 2.5/111=2, 2.1/156=1 HG3 PRO 98 - QE PHE 392 lone 9 96 - 9 - ~3443=2, 2.3/156=1 HG3 PRO 98 - QE PHE 92 lone 9 96 - 9 - ~3443=2, 2.3/156=1 QB GLU 114 - QE PHE 92 lone 7 73 - 9 - 2.5/2070=1 QB GLU 114 - QE PHE 392 lone 6 73 - 9 - HG2 PRO 109 - QE PHE 392 lone 5 90 - 6 - HG2 PRO 109 - QE PHE 92 lone 5 90 - 6 - HB3 PRO 38 - QE PHE 392 lone 4 97 - 4 - HB3 PRO 38 - QE PHE 92 lone 4 97 - 4 - QB PRO 75 - QE PHE 392 lone 3 100 - 3 - QB PRO 75 - QE PHE 92 lone 3 100 - 3 - QG PRO 126 - QE PHE 392 lone 2 78 - 3 - QG PRO 126 - QE PHE 92 lone 2 78 - 3 - HG3 PRO 40 - QE PHE 392 lone 2 81 - 2 - HG3 PRO 40 - QE PHE 92 lone 2 81 - 2 - Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 4 out of 14 assignments used, quality = 0.66: QB ALA 95 + QE PHE 392 OK 33 98 - 34 - 1728/6.5=5, 1721/2.2=5...(8) QB ALA 95 + QE PHE 92 OK 33 98 - 34 - 1721/2.2=5, 1728/6.5=5...(8) HG LEU 45 + QE PHE 392 OK 12 99 - 12 - ~3200=3, 3.0/180=2...(4) HG LEU 45 + QE PHE 92 OK 12 99 - 12 - ~3200=3, 3.0/180=2...(4) QB ALA 43 - QE PHE 392 lone 4 96 - 4 - QB ALA 43 - QE PHE 92 lone 4 96 - 4 - HG2 LYS 80 - QE PHE 392 lone 3 100 - 3 - HG2 LYS 80 - QE PHE 92 lone 3 100 - 3 - QG ARG 46 - QE PHE 392 lone 2 68 - 3 - QG ARG 46 - QE PHE 92 lone 2 68 - 3 - QG ARG 48 - QE PHE 392 lone 2 100 - 2 - QG ARG 48 - QE PHE 92 lone 2 100 - 2 - ?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): 4 out of 10 assignments used, quality = 0.91: QB ALA 116 + QE PHE 392 OK 53 90 - 59 - 1657=11, 176/2.2=10...(22) QB ALA 116 + QE PHE 92 OK 52 90 - 58 - 1657=10, 176/2.2=9...(22) HB2 LEU 73 + QE PHE 392 OK 35 99 - 35 - 176/2.2=5, 2.9/155=5...(10) HB2 LEU 73 + QE PHE 92 OK 34 99 - 34 - 176/2.2=5, 2.9/155=5...(10) QG2 THR 56 - QE PHE 92 lone 7 83 - 8 - 1769/109=2, 1768/8146=2 QG2 THR 56 - QE PHE 392 lone 7 83 - 8 - 1769/109=2, 1768/8146=2 HG3 GLN 91 - QE PHE 392 lone 6 90 - 7 - 3.6/111=2 HG3 GLN 91 - QE PHE 92 lone 5 90 - 6 - 3.6/111=2 ?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 = 0.91: QG1 VAL 119 + QE PHE 392 OK 65 100 - 65 - 3973=21, 174/2.2=14...(20) QG1 VAL 119 + QE PHE 92 OK 64 100 - 64 - 3973=21, 174/2.2=14...(20) QG2 VAL 88 + QE PHE 92 OK 17 90 - 19 - 3148/8216=3, ~142=3...(7) QG2 VAL 88 + QE PHE 392 OK 16 90 - 18 - ~142=3, 174/2.2=2...(8) ?HB3 LEU 73 - QE PHE 392 lone 4 99 - 4 - 174/2.2=1 ?HB3 LEU 73 - QE PHE 92 lone 4 99 - 3 - 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 = 0.87: QD1 LEU 65 + QE PHE 392 OK 38 92 - 41 - 2395/2.2=9, ~2402=5...(12) QD1 LEU 65 + QE PHE 92 OK 37 92 - 40 - 2395/2.2=9, ~2402=5...(12) HG LEU 73 + QE PHE 392 OK 20 76 - 26 - 2.1/166=4, 3.0/162=4...(10) HG LEU 73 + QE PHE 92 OK 19 76 - 25 - 2.1/166=4, 3.0/162=4...(10) ?HB3 LEU 73 + QE PHE 392 OK 17 97 - 18 - 149/2.2=5, 3234/4.4=2...(6) QD2 LEU 93 + QE PHE 392 OK 16 60 - 27 - 3290=6, 149/2.2=4...(11) QD2 LEU 93 + QE PHE 92 OK 16 60 - 27 - 3290=6, 3289/2.2=4...(11) ?HB3 LEU 73 + QE PHE 92 OK 16 97 - 16 - 149/2.2=4, 3234/4.4=2...(6) QD1 LEU 87 - QE PHE 392 lone 4 60 - 6 - ~142=1 QD1 LEU 84 - QE PHE 392 lone 4 60 - 6 - QD1 LEU 87 - QE PHE 92 lone 4 60 - 6 - ~142=1 QD1 LEU 84 - QE PHE 92 lone 4 60 - 6 - Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 4 out of 4 assignments used, quality = 0.95: QD1 LEU 96 + QE PHE 392 OK 74 100 - 74 - 2.1/167=16, 3354=14...(30) QD1 LEU 96 + QE PHE 92 OK 73 100 - 74 - 2.1/167=16, 3354=14...(30) ?HB3 LEU 73 + QE PHE 392 OK 14 76 - 19 - 148/2.2=4, 182/2.2=3...(6) ?HB3 LEU 73 + QE PHE 92 OK 14 76 - 19 - 148/2.2=4, 182/2.2=3...(6) Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 3.90 A): 2 out of 8 assignments used, quality = 0.97: QD2 LEU 62 + QE PHE 392 OK 91 100 - 91 - 8216=44, 8215/2.2=40...(25) QD2 LEU 62 + QE PHE 92 OK 67 100 - 67 - 2309=12, 147/2.2=10...(25) QD1 LEU 73 - QE PHE 392 OK 41 99 - 41 - 147/2.2=5, 3.1/162=5...(15) QD1 LEU 73 - QE PHE 92 OK 40 99 - 40 - 147/2.2=5, 3.1/162=5...(15) HB3 ARG 44 - QE PHE 392 OK 11 99 - 11 - 147/2.2=2, 4.6/132=1 HB3 ARG 44 - QE PHE 92 OK 10 99 - 10 - 147/2.2=2, 4.6/132=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 77 100 - 77 - 3349=19, 2.1/165=16...(26) QD2 LEU 96 + QE PHE 92 OK 77 100 - 77 - 3349=19, 2.1/165=16...(26) Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 2 out of 20 assignments used, quality = 0.78: HB2 PRO 58 + HZ PHE 392 OK 54 100 - 54 - 2.3/116=11, 2170/2.2=10...(13) HB2 PRO 58 + HZ PHE 92 OK 53 100 - 53 - 2.3/116=11, 2170/2.2=10...(13) HB2 PRO 98 - HZ PHE 392 lone 7 97 - 7 - 3443/3.8=2, 3443=2, 156/2.2=1 HB2 PRO 98 - HZ PHE 92 lone 7 97 - 7 - 3443/3.8=2, 3443=2, 156/2.2=1 HG2 GLN 101 - HZ PHE 392 lone 4 92 - 5 - 156/2.2=1, 3505/183=1 HG2 GLN 101 - HZ PHE 92 lone 4 92 - 5 - 156/2.2=1, 3505/183=1 QG GLN 105 - HZ PHE 392 lone 4 97 - 4 - QG GLN 105 - HZ PHE 92 lone 4 97 - 4 - HG2 GLU 114 - HZ PHE 92 lone 4 100 - 4 - HG2 GLU 114 - HZ PHE 392 lone 4 100 - 4 - HG2 GLU 67 - HZ PHE 392 lone 3 92 - 3 - HG2 GLU 67 - HZ PHE 92 lone 3 92 - 3 - HG2 GLU 60 - HZ PHE 392 lone 2 89 - 2 - HG2 GLU 60 - HZ PHE 92 lone 2 89 - 2 - HG2 GLU 85 - HZ PHE 392 lone 1 100 - 1 - HG2 GLU 85 - HZ PHE 92 lone 1 100 - 1 - HG2 GLU 76 - HZ PHE 392 lone 1 100 - 1 - HG2 GLU 76 - 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): 6 out of 28 assignments used, quality = 0.95: HB VAL 119 + HZ PHE 392 OK 54 98 - 55 - 2.1/174=16, 2.1/181=12...(10) HB VAL 119 + HZ PHE 92 OK 54 98 - 55 - 2.1/174=15, 2.1/181=12...(10) HG2 PRO 58 + HZ PHE 392 OK 41 87 - 47 - 2.3/168=11, 3.8/116=9...(10) HG2 PRO 58 + HZ PHE 92 OK 41 87 - 47 - 2.3/168=11, 3.8/116=8...(10) HG2 PRO 97 + HZ PHE 392 OK 18 100 - 18 - ~155=4, 3431/3.8=3...(8) HG2 PRO 97 + HZ PHE 92 OK 17 100 - 17 - ~155=4, 3431/3.8=2...(8) HG3 GLU 114 - HZ PHE 92 lone 5 98 - 5 - HG3 GLU 114 - HZ PHE 392 lone 5 98 - 5 - HB2 PRO 38 - HZ PHE 392 lone 4 96 - 4 - HB2 PRO 38 - HZ PHE 92 lone 4 96 - 4 - HB2 LEU 89 - HZ PHE 392 lone 4 95 - 4 - 3.0/117=2 HB2 LEU 89 - HZ PHE 92 lone 4 95 - 4 - 3.0/117=2 QG GLU 54 - HZ PHE 392 lone 3 92 - 3 - 2190/115=2 QG GLU 54 - HZ PHE 92 lone 3 92 - 3 - 2190/115=2 HB2 GLN 64 - HZ PHE 392 lone 2 100 - 2 - HB2 GLN 64 - HZ PHE 92 lone 2 100 - 2 - HG3 GLU 67 - HZ PHE 392 lone 2 71 - 3 - HG3 GLU 67 - HZ PHE 92 lone 2 71 - 3 - 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 - QG GLU 125 - HZ PHE 392 lone 1 71 - 2 - QG GLU 125 - HZ PHE 92 lone 1 71 - 2 - HG3 GLU 76 - HZ PHE 392 lone 1 100 - 1 - HG3 GLU 76 - HZ PHE 92 lone 1 100 - 1 - QB GLN 107 - HZ PHE 392 lone 1 83 - 1 - QB GLN 107 - HZ PHE 92 lone 1 83 - 1 - Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 6 out of 24 assignments used, quality = 0.88: HB3 PRO 58 + HZ PHE 392 OK 51 92 - 56 - 1.8/168=12, 2.3/116=11...(13) HB3 PRO 58 + HZ PHE 92 OK 51 92 - 55 - 1.8/168=12, 2.3/116=11...(13) HB2 PRO 112 + HZ PHE 92 OK 23 99 - 23 - 8265/8306=9, 1.8/171=4...(6) HB2 PRO 112 + HZ PHE 392 OK 17 99 - 17 - 3792/8306=3, 1.8/171=3...(6) HG3 PRO 97 + HZ PHE 392 OK 12 97 - 13 - ~155=4, 1.8/169=2...(6) HG3 PRO 97 + HZ PHE 92 OK 12 97 - 13 - ~155=4, 1.8/169=2...(6) QB GLN 59 - HZ PHE 392 poor 9 83 - 10 - ~133=2, 8303/8306=1...(5) QB GLN 59 - HZ PHE 92 poor 8 83 - 10 - ~133=2, 8303/8306=1...(5) QB GLN 105 - HZ PHE 392 lone 6 100 - 6 - 159/2.2=1 QB GLN 105 - HZ PHE 92 lone 5 100 - 5 - 159/2.2=1 HG3 PRO 98 - HZ PHE 392 lone 5 96 - 5 - 2.3/3443=2 HG3 PRO 98 - HZ PHE 92 lone 5 96 - 5 - 2.3/3443=2 QB GLU 114 - HZ PHE 92 lone 4 73 - 5 - QB GLU 114 - HZ PHE 392 lone 4 73 - 5 - HB3 PRO 38 - HZ PHE 392 lone 3 97 - 3 - HB3 PRO 38 - HZ PHE 92 lone 3 97 - 3 - HG2 PRO 109 - HZ PHE 392 lone 3 90 - 3 - HG2 PRO 109 - HZ PHE 92 lone 3 90 - 3 - QB PRO 75 - HZ PHE 392 lone 1 100 - 1 - QB PRO 75 - HZ PHE 92 lone 1 100 - 1 - QG PRO 126 - HZ PHE 392 lone 1 78 - 1 - QG PRO 126 - HZ PHE 92 lone 1 78 - 1 - 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): 6 out of 26 assignments used, quality = 0.89: QB ALA 61 + HZ PHE 392 OK 59 89 - 66 - 8146/2.2=40, 8145/3.8=28...(8) HB3 PRO 112 + HZ PHE 92 OK 32 100 - 32 - 8267/8306=12, 158/2.2=5...(7) QB ALA 61 + HZ PHE 92 OK 25 89 - 28 - 1666/2.2=8, 1596/8306=4...(9) HB3 PRO 112 + HZ PHE 392 OK 24 100 - 24 - 3791/8306=5, 158/2.2=4...(6) HB2 LEU 93 + HZ PHE 92 OK 18 83 - 22 - ~3290=8, 158/2.2=5...(8) HB2 LEU 93 + HZ PHE 392 OK 18 83 - 22 - ~3290=7, 158/2.2=5...(8) HG LEU 118 - HZ PHE 392 lone 6 73 - 8 - 2.1/3914=2, 4.9/627=2...(4) HG LEU 118 - HZ PHE 92 lone 5 73 - 7 - 4.9/627=1, 2.1/3914=1, 158/2.2=1 HB3 GLU 113 - HZ PHE 392 lone 5 99 - 5 - 2274/8306=1 HB3 GLU 113 - HZ PHE 92 lone 5 99 - 5 - 2274/8306=1 HB3 PRO 109 - HZ PHE 392 lone 3 73 - 5 - QB ARG 46 - HZ PHE 392 lone 3 93 - 3 - HB3 PRO 109 - HZ PHE 92 lone 3 73 - 4 - QB ARG 46 - HZ PHE 92 lone 3 93 - 3 - HB3 GLU 125 - HZ PHE 392 lone 2 71 - 3 - HB3 GLU 125 - HZ PHE 92 lone 2 71 - 3 - HB3 ARG 103 - HZ PHE 392 lone 2 99 - 2 - HB3 ARG 103 - HZ PHE 92 lone 2 99 - 2 - HG LEU 122 - HZ PHE 392 lone 1 73 - 2 - HG LEU 122 - HZ PHE 92 lone 1 73 - 2 - HB2 ARG 74 - HZ PHE 92 lone 1 97 - 1 - HB2 ARG 74 - HZ PHE 392 lone 1 97 - 1 - HB2 ARG 124 - HZ PHE 392 lone 1 95 - 1 - HB2 ARG 124 - HZ PHE 92 lone 1 95 - 1 - 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 = 0.76: QG1 VAL 119 + HZ PHE 392 OK 51 100 - 51 - 3973/2.2=14, 2.1/181=11...(13) QG1 VAL 119 + HZ PHE 92 OK 51 100 - 51 - 3973/2.2=14, 2.1/181=11...(12) QG2 VAL 88 - HZ PHE 92 lone 7 90 - 8 - 163/2.2=3 QG2 VAL 88 - HZ PHE 392 lone 7 90 - 8 - 163/2.2=3 ?HB3 LEU 73 - HZ PHE 392 lone 3 99 - 3 - ?HB3 LEU 73 - HZ PHE 92 lone 3 99 - 3 - Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 4 out of 10 assignments used, quality = 0.78: QB ALA 116 + HZ PHE 392 OK 41 90 - 46 - 1657/2.2=11, 2.1/117=7...(12) QB ALA 116 + HZ PHE 92 OK 40 90 - 44 - 1657/2.2=10, 2.1/117=7...(12) HB2 LEU 73 + HZ PHE 392 OK 22 99 - 22 - 162/2.2=6, ~155=3...(7) HB2 LEU 73 + HZ PHE 92 OK 21 99 - 21 - 162/2.2=6, ~155=3...(7) QG2 THR 56 - HZ PHE 392 lone 6 83 - 7 - 1769/115=2, 4.3/399=1, 162/2.2=1 QG2 THR 56 - HZ PHE 92 lone 5 83 - 6 - 1769/115=2, 4.3/399=1, 162/2.2=1 HG3 GLN 91 - HZ PHE 392 lone 3 90 - 4 - ?HB3 LEU 73 - HZ PHE 392 lone 3 91 - 3 - HG3 GLN 91 - HZ PHE 92 lone 3 90 - 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 = 0.94: HG LEU 62 + HZ PHE 392 OK 71 92 - 78 - 2.1/8306=42, ~8216=25...(10) QB ALA 115 + HZ PHE 392 OK 43 100 - 43 - 1688/2.2=19, 1687/3.8=9...(8) QB ALA 115 + HZ PHE 92 OK 41 100 - 41 - 1688/2.2=18, 1687/3.8=8...(7) HG LEU 62 + HZ PHE 92 OK 39 92 - 43 - ~2309=8, 180/2.2=7...(9) HB3 LEU 45 - HZ PHE 392 lone 8 87 - 9 - 180/2.2=2, ~160=2...(4) HB3 LEU 45 - HZ PHE 92 lone 7 87 - 9 - 180/2.2=2, ~160=2...(4) QB ALA 55 - HZ PHE 392 lone 3 71 - 4 - 235/115=1 QB ALA 55 - HZ PHE 92 lone 3 71 - 4 - 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): 4 out of 10 assignments used, quality = 0.91: HG LEU 62 + QE PHE 392 OK 60 92 - 65 - 2.1/8216=22, ~8215=16...(11) QB ALA 115 + QE PHE 392 OK 42 100 - 43 - 1688=15, 1687/2.2=8...(10) QB ALA 115 + QE PHE 92 OK 41 100 - 41 - 1688=14, 1687/2.2=8...(9) HG LEU 62 + QE PHE 92 OK 33 92 - 36 - 2.1/2309=6, 145/2.2=6...(11) HB3 LEU 45 - QE PHE 392 poor 9 87 - 11 - 3.0/160=2, 145/2.2=1, ~3200=1 HB3 LEU 45 - QE PHE 92 poor 9 87 - 10 - 3.0/160=2, 145/2.2=1, ~3200=1 QB ALA 55 - QE PHE 392 lone 4 71 - 5 - 1601/8146=2 QB ALA 55 - QE PHE 92 lone 4 71 - 5 - 1601/8146=2 ?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 = 0.86: QG2 VAL 119 + HZ PHE 392 OK 56 97 - 58 - 2.1/174=16, ~3973=9...(13) QG2 VAL 119 + HZ PHE 92 OK 55 97 - 57 - 2.1/174=16, ~3973=9...(13) HG LEU 65 + HZ PHE 392 OK 16 90 - 17 - ~164=4, 2.1/8289=4...(5) HG LEU 65 + HZ PHE 92 OK 15 90 - 17 - ~164=4, 2.1/8289=4...(5) ?HB3 LEU 73 - HZ PHE 392 lone 4 100 - 4 - ?HB3 LEU 73 - HZ PHE 92 lone 4 100 - 4 - QD2 LEU 68 - HZ PHE 392 lone 3 71 - 4 - QD2 LEU 68 - HZ PHE 92 lone 3 71 - 4 - QD2 LEU 87 - HZ PHE 392 lone 2 99 - 2 - QD2 LEU 87 - HZ PHE 92 lone 2 99 - 2 - 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 - 64 - 2.1/183=20, 165/2.2=18...(13) QD1 LEU 96 + HZ PHE 92 OK 63 100 - 63 - 2.1/183=20, 165/2.2=18...(12) ?HB3 LEU 73 + HZ PHE 392 OK 11 76 - 15 - 165/2.2=4, 148/3.8=4...(4) ?HB3 LEU 73 + HZ PHE 92 OK 11 76 - 14 - 165/2.2=4, 148/3.8=4...(4) Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 2 out of 2 assignments used, quality = 0.78: QD2 LEU 96 + HZ PHE 392 OK 53 93 - 57 - 167/2.2=16, 2.1/182=14...(12) QD2 LEU 96 + HZ PHE 92 OK 52 93 - 56 - 167/2.2=16, 2.1/182=14...(10) Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 2 out of 10 assignments used, quality = 0.56: HD2 ARG 44 + HH2 TRP 372 OK 34 81 - 42 - 185/2.5=12, 1.8/200=10...(7) HD2 ARG 44 + HH2 TRP 72 OK 34 81 - 42 - 185/2.5=12, 1.8/200=10...(7) HD2 ARG 70 - HH2 TRP 372 poor 8 73 - 11 - 2601=2, 1.8/2602=2...(5) HD2 ARG 70 - HH2 TRP 72 poor 8 73 - 11 - 2601=2, 1.8/2602=2...(4) QD ARG 74 - HH2 TRP 372 lone 4 98 - 4 - 185/2.5=2 QD ARG 74 - HH2 TRP 72 lone 4 98 - 4 - 185/2.5=2 HD3 PRO 75 - HH2 TRP 372 lone 2 68 - 3 - 185/2.5=1 HD3 PRO 75 - HH2 TRP 72 lone 2 68 - 3 - 185/2.5=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): 2 out of 10 assignments used, quality = 0.71: HD2 ARG 44 + HZ2 TRP 372 OK 47 83 - 56 - 3.0/199=15, 1.8/186=12...(11) HD2 ARG 44 + HZ2 TRP 72 OK 46 83 - 56 - 3.0/199=15, 1.8/186=12...(11) HD2 ARG 70 - HZ2 TRP 372 poor 8 71 - 11 - 184/2.5=3, 1.8/2602=2...(4) HD2 ARG 70 - HZ2 TRP 72 poor 8 71 - 11 - 184/2.5=3, 1.8/2602=2...(4) QD ARG 74 - HZ2 TRP 372 lone 8 99 - 8 - 5.2/291=2, 4.3/2671=2, 184/2.5=1 QD ARG 74 - HZ2 TRP 72 lone 7 99 - 7 - 5.2/291=2, 4.3/2671=2, 184/2.5=1 HD3 PRO 75 - HZ2 TRP 372 lone 5 71 - 7 - 4.8/291=2, 3.8/2671=2 HD3 PRO 75 - HZ2 TRP 72 lone 5 71 - 7 - 4.8/291=2, 3.8/2671=2 QD ARG 124 - HZ2 TRP 372 lone 1 87 - 2 - QD ARG 124 - HZ2 TRP 72 lone 1 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 52 100 - 52 - 3.0/199=12, 1.8/185=11...(12) HD3 ARG 44 + HZ2 TRP 72 OK 51 100 - 51 - 3.0/199=12, 1.8/185=11...(11) HB2 CYS 69 + HZ2 TRP 372 OK 20 99 - 20 - 200/2.5=4, 1.8/188=4...(8) HB2 CYS 69 + HZ2 TRP 72 OK 20 99 - 20 - 200/2.5=4, 1.8/188=4...(8) HG2 MET 83 - HZ2 TRP 372 lone 9 93 - 10 - 2949/198=2, 200/2.5=1 HG2 MET 83 - HZ2 TRP 72 lone 9 93 - 10 - 2949/198=2, 200/2.5=1 HB2 PRO 97 - HZ2 TRP 372 poor 9 65 - 13 - 2.3/189=3, 2.3/3418=2...(7) HB2 PRO 97 - HZ2 TRP 72 poor 8 65 - 13 - 2.3/189=3, 2.3/3418=2...(7) HB3 PHE 50 - HZ2 TRP 372 lone 4 100 - 4 - HB3 PHE 50 - HZ2 TRP 72 lone 4 100 - 4 - HB3 ASP 37 - HZ2 TRP 372 lone 0 57 - 1 - HB3 ASP 37 - HZ2 TRP 72 lone 0 57 - 1 - 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 35 100 - 35 - 201/2.5=9, 2354=7...(8) HG3 GLN 64 + HZ2 TRP 72 OK 35 100 - 35 - 201/2.5=9, 2354=7...(8) QB GLU 90 + HZ2 TRP 372 OK 14 97 - 15 - 201/2.5=5, 3.4/402=3...(4) QB GLU 90 + HZ2 TRP 72 OK 14 97 - 14 - 201/2.5=5, 3.4/402=3...(4) HB3 CYS 69 + HZ2 TRP 372 OK 14 68 - 20 - 1.8/186=4, 3.0/2538=3...(9) HB3 CYS 69 + HZ2 TRP 72 OK 13 68 - 20 - 1.8/186=4, 3.0/2538=3...(9) HG2 GLU 113 - HZ2 TRP 72 lone 2 89 - 2 - HG2 GLU 113 - HZ2 TRP 372 lone 2 89 - 2 - HG2 GLN 59 - HZ2 TRP 372 lone 1 83 - 1 - HG2 GLN 59 - HZ2 TRP 72 lone 1 83 - 1 - Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 4 out of 28 assignments used, quality = 0.81: HB2 GLN 64 + HZ2 TRP 372 OK 45 99 - 46 - 2342=12, 3.0/188=10...(10) HB2 GLN 64 + HZ2 TRP 72 OK 45 99 - 46 - 2342=12, 3.0/188=10...(11) HG2 PRO 97 + HZ2 TRP 372 OK 21 99 - 21 - 3419=4, 2.3/3416=3...(7) HG2 PRO 97 + HZ2 TRP 72 OK 21 99 - 21 - 3419=4, 2.3/3416=3...(7) HB2 LEU 89 - HZ2 TRP 372 poor 8 71 - 12 - 4.3/402=3, 1.8/191=2 HB2 LEU 89 - HZ2 TRP 72 poor 8 71 - 12 - 4.3/402=3, 1.8/191=2 HB2 PRO 38 - HZ2 TRP 372 lone 7 73 - 9 - 2.3/121=2, ~120=2, ~250=1 HB2 PRO 38 - HZ2 TRP 72 lone 7 73 - 9 - 2.3/121=2, ~120=2, ~250=1 HG2 PRO 40 - HZ2 TRP 372 lone 6 73 - 9 - 221/5.0=5, ~251=2 HG2 PRO 40 - HZ2 TRP 72 lone 6 73 - 9 - 221/5.0=5, ~251=2 HB VAL 119 - HZ2 TRP 372 lone 4 81 - 5 - HB VAL 119 - HZ2 TRP 72 lone 4 81 - 5 - QB GLN 107 - HZ2 TRP 372 lone 2 99 - 2 - QB GLN 107 - HZ2 TRP 72 lone 2 99 - 2 - HG3 GLU 76 - HZ2 TRP 372 lone 2 99 - 2 - HG3 GLU 76 - HZ2 TRP 72 lone 2 99 - 2 - HG2 GLU 41 - HZ2 TRP 372 lone 2 71 - 3 - HG2 GLU 41 - HZ2 TRP 72 lone 2 71 - 3 - QG GLU 125 - HZ2 TRP 372 lone 2 95 - 2 - QG GLU 125 - HZ2 TRP 72 lone 2 95 - 2 - HG3 GLU 114 - HZ2 TRP 372 lone 2 81 - 2 - HG3 GLU 114 - HZ2 TRP 72 lone 2 81 - 2 - HB2 PRO 126 - HZ2 TRP 372 lone 1 81 - 2 - HB2 PRO 126 - HZ2 TRP 72 lone 1 81 - 2 - HG2 PRO 58 - HZ2 TRP 372 lone 1 57 - 2 - HG2 PRO 58 - HZ2 TRP 72 lone 1 57 - 2 - QG GLU 54 - HZ2 TRP 372 lone 1 65 - 1 - QG GLU 54 - HZ2 TRP 72 lone 1 65 - 1 - Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 5 out of 26 assignments used, quality = 0.94: HB2 LEU 86 + HZ2 TRP 372 OK 49 87 - 56 - 3.1/194=13, 1.8/191=12...(16) HB2 LEU 86 + HZ2 TRP 72 OK 48 87 - 56 - 3.1/194=13, 1.8/191=12...(16) HG LEU 86 + HZ2 TRP 372 OK 43 76 - 56 - 2.1/194=16, 3.0/191=9...(17) HG LEU 86 + HZ2 TRP 72 OK 42 76 - 56 - 2.1/194=16, 3.0/191=9...(17) HG LEU 87 + HZ2 TRP 372 OK 31 68 - 46 - 2.1/192=11, ~3090=8...(12) HG LEU 87 - HZ2 TRP 72 OK 31 68 - 46 - 2.1/192=10, ~3090=8...(12) QB ARG 48 - HZ2 TRP 372 OK 19 100 - 19 - 1994=3, ~1982=3...(8) QB ARG 48 - HZ2 TRP 72 OK 18 100 - 18 - 1994=3, ~1982=3...(8) QE MET 83 - HZ2 TRP 372 OK 14 98 - 14 - 2937/198=3, 3.3/186=1, 203/2.5=1 QE MET 83 - HZ2 TRP 72 OK 14 98 - 14 - 2937/198=3, 3.3/186=1, 203/2.5=1 HB3 ARG 74 - HZ2 TRP 372 lone 8 92 - 9 - 4.0/291=2, 3.0/2671=2, 3.2/185=1 HB3 ARG 74 - HZ2 TRP 72 lone 8 92 - 9 - 4.0/291=2, 3.0/2671=2, 3.2/185=1 QB LEU 84 - HZ2 TRP 372 poor 7 65 - 11 - 2938/198=2, ~205=1 QB LEU 84 - HZ2 TRP 72 poor 7 65 - 11 - 2938/198=2, ~205=1 HB2 ARG 108 - HZ2 TRP 372 lone 6 85 - 7 - 3.9/3657=2, 3.9/3654=2 HB2 ARG 108 - HZ2 TRP 72 lone 6 85 - 7 - 3.9/3657=2, 3.9/3654=2 HG2 ARG 78 - HZ2 TRP 372 lone 4 93 - 4 - HG2 ARG 78 - HZ2 TRP 72 lone 4 93 - 4 - HB3 GLU 41 - HZ2 TRP 372 lone 2 95 - 2 - HB3 GLU 41 - HZ2 TRP 72 lone 2 95 - 2 - HB3 GLU 53 - HZ2 TRP 372 lone 2 99 - 2 - HB3 GLU 53 - HZ2 TRP 72 lone 2 99 - 2 - HB2 LEU 45 - HZ2 TRP 372 lone 1 65 - 2 - HB2 LEU 45 - HZ2 TRP 72 lone 1 65 - 2 - HB3 ARG 124 - HZ2 TRP 372 lone 1 90 - 1 - HB3 ARG 124 - HZ2 TRP 72 lone 1 90 - 1 - Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 4 out of 10 assignments used, quality = 0.87: HB3 LEU 86 + HZ2 TRP 372 OK 55 100 - 55 - 3.1/194=13, 255/2.8=8...(16) HB3 LEU 86 + HZ2 TRP 72 OK 55 100 - 55 - 3.1/194=13, 255/2.8=8...(16) HB3 LEU 65 + HZ2 TRP 372 OK 20 97 - 21 - 3.0/192=2, 3.1/2405=2...(9) HB3 LEU 65 + HZ2 TRP 72 OK 20 97 - 20 - 3.0/192=2, 3.1/2405=2...(9) HB3 LEU 89 - HZ2 TRP 372 lone 9 100 - 9 - 4.3/402=2, 1.8/189=1 HB3 LEU 89 - HZ2 TRP 72 lone 9 100 - 9 - 4.3/402=2, 1.8/189=1 HB3 LEU 62 - HZ2 TRP 72 lone 5 73 - 6 - 3.1/2310=2 HB3 LEU 62 - HZ2 TRP 372 lone 5 73 - 6 - 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 54 100 - 54 - 3090/2.5=13, 8227=9...(13) QD2 LEU 87 + HZ2 TRP 72 OK 53 100 - 53 - 204/2.5=13, 8227=8...(13) ?HB3 LEU 73 + HZ2 TRP 372 OK 20 100 - 20 - 204/2.5=4, 215/4.3=3...(7) ?HB3 LEU 73 + HZ2 TRP 72 OK 19 100 - 20 - 204/2.5=4, 215/4.3=3...(7) HG LEU 65 + HZ2 TRP 372 OK 14 65 - 21 - 3.0/191=3, 2.1/2405=3...(9) HG LEU 65 + HZ2 TRP 72 OK 14 65 - 21 - 3.0/191=3, 2.1/2405=3...(9) 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 = 0.90: QD2 LEU 86 + HZ2 TRP 372 OK 63 99 - 63 - 2.1/194=18, 3.1/191=10...(16) QD2 LEU 86 + HZ2 TRP 72 OK 62 99 - 63 - 2.1/194=17, 3.1/191=10...(16) QG2 ILE 100 + HZ2 TRP 372 OK 18 100 - 18 - 1674=2, 3.0/3488=2...(7) QG2 ILE 100 + HZ2 TRP 72 OK 18 100 - 17 - 1674=2, 3.0/3488=2...(7) QG1 VAL 88 - HZ2 TRP 372 OK 17 97 - 17 - 8204/8.7=2, 2762=2...(6) QG1 VAL 88 - HZ2 TRP 72 OK 16 97 - 17 - 2762=2, 8204/8.8=2...(6) QD1 ILE 100 - HZ2 TRP 372 OK 16 90 - 18 - 3488=2, 3.0/1674=1...(6) QD1 ILE 100 - HZ2 TRP 72 OK 16 90 - 18 - 3488=2, 3.0/1674=1...(6) QG2 VAL 77 - HZ2 TRP 372 lone 6 97 - 6 - QG2 VAL 77 - HZ2 TRP 72 lone 6 97 - 6 - QG1 VAL 77 - HZ2 TRP 372 lone 5 99 - 5 - QG1 VAL 77 - HZ2 TRP 72 lone 5 99 - 5 - QQG VAL 104 - HZ2 TRP 372 lone 5 73 - 7 - QQG VAL 104 - HZ2 TRP 72 lone 5 73 - 6 - HB3 LEU 96 - HZ2 TRP 372 lone 3 73 - 4 - HB3 LEU 96 - HZ2 TRP 72 lone 3 73 - 4 - QD2 LEU 118 - HZ2 TRP 372 lone 3 85 - 3 - QD2 LEU 118 - HZ2 TRP 72 lone 3 85 - 3 - ?HB3 LEU 73 - HZ2 TRP 372 lone 2 100 - 2 - ?HB3 LEU 73 - HZ2 TRP 72 lone 2 100 - 2 - QD2 LEU 122 - HZ2 TRP 372 lone 2 63 - 3 - QD2 LEU 122 - HZ2 TRP 72 lone 2 63 - 3 - QD1 LEU 122 - HZ2 TRP 372 lone 2 65 - 3 - QD1 LEU 122 - HZ2 TRP 72 lone 2 65 - 2 - Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.67: QD1 LEU 86 + HZ2 TRP 372 OK 43 71 - 60 - 260/2.8=12, 3.1/191=9...(18) QD1 LEU 86 + HZ2 TRP 72 OK 42 71 - 60 - 260/2.8=12, 3.1/191=9...(17) ?HB3 LEU 73 - HZ2 TRP 372 lone 3 92 - 3 - 260/2.8=1 ?HB3 LEU 73 - HZ2 TRP 72 lone 2 92 - 3 - 260/2.8=1 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 75 96 - 78 - 2.1/198=23, ~207=14...(19) QD1 LEU 73 + HZ2 TRP 72 OK 74 96 - 78 - 2.1/198=22, ~207=14...(19) HB3 ARG 44 + HZ2 TRP 372 OK 64 100 - 64 - 3.0/199=18, 3.6/185=11...(13) HB3 ARG 44 + HZ2 TRP 72 OK 63 100 - 63 - 3.0/199=18, 3.6/185=11...(13) QD2 LEU 62 - HZ2 TRP 372 OK 23 99 - 23 - 2310=3, 206/2.5=2...(8) QD2 LEU 62 - HZ2 TRP 72 OK 23 99 - 23 - 2310=4, 206/2.5=2...(8) ?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 = 0.89: QD2 LEU 73 + HZ2 TRP 372 OK 68 99 - 69 - 207/2.5=16, 262/2.8=11...(22) QD2 LEU 73 + HZ2 TRP 72 OK 67 99 - 68 - 207/2.5=16, 262/2.8=11...(20) Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.81: HG3 ARG 44 + HZ2 TRP 372 OK 57 97 - 58 - 263/2.8=11, 3.0/185=11...(15) HG3 ARG 44 + HZ2 TRP 72 OK 56 97 - 58 - 263/2.8=11, 3.0/185=11...(14) Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 4 out of 12 assignments used, quality = 0.86: HD3 ARG 44 + HH2 TRP 372 OK 50 100 - 50 - 1.8/184=13, 186/2.5=11...(10) HD3 ARG 44 + HH2 TRP 72 OK 49 100 - 49 - 1.8/184=13, 186/2.5=10...(9) HB2 CYS 69 + HH2 TRP 372 OK 28 99 - 28 - ~213=7, 2550=4...(10) HB2 CYS 69 + HH2 TRP 72 OK 27 99 - 27 - ~213=6, 2550=4...(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 poor 8 65 - 11 - 2.3/202=2, ~189=2...(6) HB2 PRO 97 - HH2 TRP 72 poor 7 65 - 11 - 2.3/202=2, ~189=2...(6) HB3 PHE 50 - HH2 TRP 372 lone 3 100 - 3 - HB3 PHE 50 - HH2 TRP 72 lone 3 100 - 3 - HB3 ASP 37 - HH2 TRP 372 lone 0 57 - 1 - HB3 ASP 37 - HH2 TRP 72 lone 0 57 - 1 - Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 4 out of 12 assignments used, quality = 0.62: HG3 GLN 64 + HH2 TRP 372 OK 28 99 - 29 - 188/2.5=9, 3.0/202=5...(8) HG3 GLN 64 + HH2 TRP 72 OK 28 99 - 28 - 188/2.5=9, 3.0/202=5...(8) QB GLU 90 + HH2 TRP 372 OK 15 100 - 15 - 3205=5, 188/2.5=4...(5) QB GLU 90 + HH2 TRP 72 OK 14 100 - 14 - 3205=5, 188/2.5=4...(5) HG2 GLU 113 - HH2 TRP 372 lone 2 97 - 2 - HG2 GLU 113 - HH2 TRP 72 lone 2 97 - 2 - HG3 GLN 71 - HH2 TRP 372 lone 2 65 - 3 - HG3 GLN 71 - HH2 TRP 72 lone 2 65 - 3 - HG2 GLN 59 - HH2 TRP 372 lone 1 68 - 1 - HG2 GLN 59 - HH2 TRP 72 lone 1 68 - 1 - 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): 4 out of 24 assignments used, quality = 0.69: HB2 GLN 64 + HH2 TRP 372 OK 37 92 - 40 - 3.0/201=11, 2342/2.5=9...(10) HB2 GLN 64 + HH2 TRP 72 OK 37 92 - 40 - 3.0/201=11, 2342/2.5=9...(10) HG2 PRO 97 + HH2 TRP 372 OK 12 90 - 13 - 3419/2.5=3, ~3416=2...(7) HG2 PRO 97 + HH2 TRP 72 OK 11 90 - 13 - 3419/2.5=3, ~3416=2...(7) HG3 GLU 67 - HH2 TRP 72 poor 10 93 - 10 - 1.8/2472=2, 2468=2...(4) HG3 GLU 67 - HH2 TRP 372 poor 9 93 - 10 - 1.8/2472=2, 2468=2...(4) HB2 PRO 38 - HH2 TRP 372 lone 8 100 - 8 - 2.3/120=3, ~121=2 HB2 PRO 38 - HH2 TRP 72 lone 8 100 - 7 - 2.3/120=3, ~121=1 HB2 LEU 89 - HH2 TRP 372 lone 7 100 - 7 - 4.3/402=2, ~191=1, 3.1/205=1 HB2 LEU 89 - HH2 TRP 72 lone 7 100 - 7 - ~191=1, 4.3/402=1, 3.1/205=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=2 HG2 PRO 40 - HH2 TRP 72 lone 4 100 - 4 - 221/6.6=2 HG2 PRO 58 - HH2 TRP 372 lone 2 99 - 2 - HG2 PRO 58 - HH2 TRP 72 lone 2 99 - 2 - HG3 GLU 114 - HH2 TRP 372 lone 1 100 - 1 - HG3 GLU 114 - HH2 TRP 72 lone 1 100 - 1 - HG3 GLU 76 - HH2 TRP 372 lone 1 90 - 1 - HG3 GLU 76 - HH2 TRP 72 lone 1 90 - 1 - QG GLU 54 - HH2 TRP 372 lone 1 100 - 1 - QG GLU 54 - HH2 TRP 72 lone 1 100 - 1 - HG3 GLU 85 - HH2 TRP 372 lone 1 98 - 1 - HG3 GLU 85 - HH2 TRP 72 lone 1 98 - 1 - Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 6 out of 26 assignments used, quality = 0.94: HB2 LEU 86 + HH2 TRP 372 OK 41 87 - 48 - ~194=8, ~191=7...(18) HB2 LEU 86 + HH2 TRP 72 OK 41 87 - 48 - ~194=8, ~191=7...(18) HG LEU 87 + HH2 TRP 372 OK 39 68 - 57 - 2.1/3090=16, 2.1/205=11...(13) HG LEU 87 + HH2 TRP 72 OK 39 68 - 57 - 2.1/3090=16, 2.1/205=11...(13) HG LEU 86 + HH2 TRP 372 OK 34 76 - 45 - ~194=10, ~191=5, ~193=5...(15) HG LEU 86 + HH2 TRP 72 OK 34 76 - 45 - ~194=10, ~191=5, ~193=5...(15) QB ARG 48 - HH2 TRP 372 OK 26 100 - 26 - 4.0/134=11, 2.2/1982=4...(6) QB ARG 48 - HH2 TRP 72 OK 26 100 - 26 - 4.0/134=11, 2.2/1982=4...(6) QE MET 83 - HH2 TRP 372 OK 12 98 - 12 - 2937/207=3, 190/2.5=1...(4) QE MET 83 - HH2 TRP 72 OK 12 98 - 12 - 2937/207=3, 190/2.5=1...(4) QB LEU 84 - HH2 TRP 372 poor 7 65 - 11 - 2.3/205=2, 2938/207=2 QB LEU 84 - HH2 TRP 72 poor 7 65 - 11 - 2.3/205=2, 2938/207=2 HB3 ARG 74 - HH2 TRP 372 lone 5 92 - 6 - ~2671=1, 3.2/184=1 HB3 ARG 74 - HH2 TRP 72 lone 5 92 - 6 - ~2671=1, 3.2/184=1 HB2 ARG 108 - HH2 TRP 372 lone 5 85 - 6 - 3.9/3654=2, 3.0/2259=2 HB2 ARG 108 - HH2 TRP 72 lone 5 85 - 6 - 3.9/3654=2, 3.0/2259=2 HG2 ARG 78 - HH2 TRP 372 lone 3 93 - 3 - HG2 ARG 78 - HH2 TRP 72 lone 3 93 - 3 - HB3 GLU 41 - HH2 TRP 372 lone 1 95 - 1 - HB3 GLU 41 - HH2 TRP 72 lone 1 95 - 1 - HB3 ARG 124 - HH2 TRP 372 lone 1 90 - 1 - HB3 ARG 124 - HH2 TRP 72 lone 1 90 - 1 - HB2 LEU 45 - HH2 TRP 372 lone 1 65 - 2 - HB2 LEU 45 - HH2 TRP 72 lone 1 65 - 2 - HB3 GLU 53 - HH2 TRP 372 lone 1 99 - 1 - HB3 GLU 53 - HH2 TRP 72 lone 1 99 - 1 - Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 4 out of 8 assignments used, quality = 0.78: QD2 LEU 87 + HH2 TRP 372 OK 48 100 - 48 - 3090=16, 215/2.4=8...(11) QD2 LEU 87 + HH2 TRP 72 OK 47 100 - 47 - 3090=16, 215/2.4=8...(11) ?HB3 LEU 73 + HH2 TRP 372 OK 12 100 - 12 - 192/2.5=4, 215/2.4=3, 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 poor 8 65 - 12 - 2.1/205=2, 192/2.5=2...(4) HG LEU 65 - HH2 TRP 72 poor 8 65 - 12 - 2.1/205=2, 192/2.5=2...(4) QG2 VAL 119 - HH2 TRP 72 lone 2 81 - 3 - QG2 VAL 119 - HH2 TRP 372 lone 2 81 - 2 - Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 6 out of 12 assignments used, quality = 0.92: QD1 LEU 87 + HH2 TRP 372 OK 60 100 - 60 - 2.1/3090=15, 3094/4.3=9...(16) QD1 LEU 87 + HH2 TRP 72 OK 59 100 - 59 - 2.1/3090=15, 3094/4.3=9...(16) QD1 LEU 65 + HH2 TRP 372 OK 19 93 - 21 - 2.1/204=3, 2397/2.5=2...(9) QD1 LEU 65 + HH2 TRP 72 OK 19 93 - 21 - 2.1/204=3, 2397/2.5=2...(9) QD1 LEU 84 + HH2 TRP 372 OK 14 100 - 14 - 3067/207=3, 2997/206=1 QD1 LEU 84 + HH2 TRP 72 OK 14 100 - 14 - 3067/207=3, 2997/206=1 QD2 LEU 89 - HH2 TRP 372 lone 6 100 - 6 - QD2 LEU 89 - HH2 TRP 72 lone 6 100 - 6 - ?HB3 LEU 73 - HH2 TRP 372 lone 4 95 - 4 - ?HB3 LEU 73 - HH2 TRP 72 lone 4 95 - 4 - QD2 LEU 45 - HH2 TRP 372 lone 2 97 - 2 - QD2 LEU 45 - HH2 TRP 72 lone 2 97 - 2 - 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 - 73 - 2.1/207=21, ~198=13...(21) QD1 LEU 73 + HH2 TRP 72 OK 69 96 - 72 - 2.1/207=21, ~198=13...(21) HB3 ARG 44 + HH2 TRP 372 OK 44 100 - 44 - 3.6/184=10, ~199=10...(9) HB3 ARG 44 + HH2 TRP 72 OK 43 100 - 43 - 3.6/184=10, ~199=10...(9) QD2 LEU 62 - HH2 TRP 372 OK 15 99 - 15 - 2310/2.5=3, 217/2.4=2...(4) QD2 LEU 62 - HH2 TRP 72 OK 15 99 - 15 - 2310/2.5=3, 217/2.4=2...(4) ?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...(23) QD2 LEU 73 + HH2 TRP 72 OK 70 99 - 71 - 198/2.5=17, 218/2.4=15...(22) Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 0 out of 10 assignments used, low quality = 0.24: ?HB3 LEU 73 - HE3 TRP 372 OK 13 100 - 13 - 1894/211=4, 1895/210=2...(5) ?HB3 LEU 73 - HE3 TRP 72 OK 13 100 - 13 - 1894/211=4, 1895/210=2...(5) HG LEU 65 - HE3 TRP 372 lone 5 71 - 7 - 2.1/209=2, ~216=1 HG LEU 65 - HE3 TRP 72 lone 5 71 - 7 - 2.1/209=2, ~216=1 QD2 LEU 68 - HE3 TRP 72 lone 3 90 - 3 - QD2 LEU 68 - HE3 TRP 372 lone 3 90 - 3 - QD1 LEU 93 - HE3 TRP 372 lone 1 87 - 1 - QD1 LEU 93 - HE3 TRP 72 lone 1 87 - 1 - QD1 LEU 118 - HE3 TRP 372 lone 1 81 - 1 - QD1 LEU 118 - HE3 TRP 72 lone 1 81 - 1 - Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 8 out of 12 assignments used, quality = 0.90: HG LEU 73 + HE3 TRP 372 OK 37 60 - 61 - 2.1/211=17, 2.1/210=12...(12) HG LEU 73 + HE3 TRP 72 OK 36 60 - 59 - 2.1/211=17, 2.1/210=12...(12) QD1 LEU 87 + HE3 TRP 372 OK 35 76 - 46 - 2.1/8228=15, 3094=9...(12) QD1 LEU 87 + HE3 TRP 72 OK 35 76 - 46 - 2.1/8228=15, 3094=9...(12) QD1 LEU 65 + HE3 TRP 372 OK 14 98 - 14 - 2.1/208=4, 216/2.5=2...(5) QD1 LEU 65 + HE3 TRP 72 OK 14 98 - 14 - 2.1/208=4, 216/2.5=2...(5) QD1 LEU 84 + HE3 TRP 372 OK 11 76 - 15 - 4.5/137=5, 3067/211=2...(5) QD1 LEU 84 + HE3 TRP 72 OK 11 76 - 15 - 4.5/137=5, 3067/211=2...(5) ?HB3 LEU 73 - HE3 TRP 372 lone 9 96 - 9 - 2636/4.2=2, 2634/4.2=2 ?HB3 LEU 73 - HE3 TRP 72 lone 7 96 - 8 - 2636/4.2=2, 2634/4.2=2 QD2 LEU 89 - HE3 TRP 372 lone 2 71 - 3 - QD2 LEU 89 - HE3 TRP 72 lone 2 71 - 3 - Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 6 out of 8 assignments used, quality = 0.95: QD1 LEU 73 + HE3 TRP 372 OK 68 99 - 68 - 2.1/211=18, 1925=13...(19) QD1 LEU 73 + HE3 TRP 72 OK 67 99 - 68 - 2.1/211=18, 1925=13...(19) HB3 ARG 44 + HE3 TRP 372 OK 20 99 - 21 - 206/4.3=4, 261/5.3=3...(7) HB3 ARG 44 + HE3 TRP 72 OK 20 99 - 20 - 206/4.3=4, 261/5.3=3...(7) QD2 LEU 62 + HE3 TRP 372 OK 12 100 - 12 - 217/2.5=2, 2310/5.0=2, 206/4.3=1 QD2 LEU 62 + HE3 TRP 72 OK 12 100 - 12 - 217/2.5=2, 2310/5.0=2, 206/4.3=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 = 0.93: QD2 LEU 73 + HE3 TRP 372 OK 74 99 - 75 - 218/2.5=17, 2.1/210=13...(23) QD2 LEU 73 + HE3 TRP 72 OK 73 99 - 74 - 218/2.5=16, 2.1/210=12...(22) Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.77: HB2 TRP 72 + HZ3 TRP 72 OK 60 100 - 60 - 6.4=24, 122/2.5=19...(7) HB2 TRP 72 + HZ3 TRP 372 OK 43 100 - 44 - 1.8/214=13, 122/2.5=10...(11) QD ARG 123 - HZ3 TRP 372 lone 3 100 - 3 - QD ARG 123 - HZ3 TRP 72 lone 2 100 - 2 - Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 4 out of 4 assignments used, quality = 0.64: HA CYS 69 + HZ3 TRP 372 OK 34 90 - 38 - 123/2.5=15, 2537/6.6=5...(12) HA CYS 69 + HZ3 TRP 72 OK 31 90 - 34 - 123/2.5=14, 2537/6.6=5...(10) HD3 ARG 108 + HZ3 TRP 372 OK 12 95 - 13 - 123/2.5=4, 3654/2.4=3...(5) HD3 ARG 108 + HZ3 TRP 72 OK 10 95 - 11 - 123/2.5=3, 3654/2.4=3...(5) Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 2 out of 10 assignments used, quality = 0.83: HB3 TRP 72 + HZ3 TRP 72 OK 67 100 - 67 - 6.4=26, 1.8/212=22...(9) HB3 TRP 72 + HZ3 TRP 372 OK 48 100 - 49 - 1.8/212=16, 124/2.5=12...(12) QB PRO 40 - HZ3 TRP 372 lone 3 57 - 6 - 1567/6.6=3, 251/5.9=1 QB PRO 40 - HZ3 TRP 72 lone 3 57 - 5 - 1567/6.6=3, 251/5.9=1 HD3 ARG 78 - HZ3 TRP 372 lone 3 99 - 3 - HD3 ARG 78 - HZ3 TRP 72 lone 3 99 - 3 - QB TYR 52 - HZ3 TRP 372 lone 1 87 - 1 - QB TYR 52 - HZ3 TRP 72 lone 1 87 - 1 - HB2 ASP 37 - HZ3 TRP 372 lone 0 68 - 1 - HB2 ASP 37 - HZ3 TRP 72 lone 0 68 - 1 - Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 4 out of 8 assignments used, quality = 0.87: QD2 LEU 87 + HZ3 TRP 372 OK 59 100 - 59 - 8228/2.5=15, 3090/2.4=14...(13) QD2 LEU 87 + HZ3 TRP 72 OK 58 100 - 58 - 8228/2.5=15, 3090/2.4=14...(12) ?HB3 LEU 73 + HZ3 TRP 372 OK 15 100 - 15 - 204/2.4=4, 192/4.3=4...(4) ?HB3 LEU 73 + HZ3 TRP 72 OK 15 100 - 15 - 204/2.4=4, 192/4.3=4...(4) HG LEU 65 - HZ3 TRP 372 poor 9 76 - 12 - 204/2.4=2, 2.1/216=2...(5) HG LEU 65 - HZ3 TRP 72 poor 9 76 - 12 - 204/2.4=2, 2.1/216=2...(5) QG2 VAL 119 - HZ3 TRP 372 lone 3 89 - 4 - QG2 VAL 119 - HZ3 TRP 72 lone 3 89 - 3 - Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 6 out of 12 assignments used, quality = 0.90: QD1 LEU 87 + HZ3 TRP 372 OK 41 76 - 54 - 2.1/215=13, 3094/2.5=11...(12) QD1 LEU 87 + HZ3 TRP 72 OK 41 76 - 53 - 2.1/215=13, 3094/2.5=11...(12) HG LEU 73 + HZ3 TRP 372 OK 38 60 - 64 - 2.1/218=16, 2.1/217=11...(17) HG LEU 73 + HZ3 TRP 72 OK 38 60 - 63 - 2.1/218=16, 2.1/217=11...(17) QD1 LEU 65 + HZ3 TRP 372 OK 15 98 - 15 - ~208=2, 209/2.5=2...(6) QD1 LEU 65 + HZ3 TRP 72 OK 15 98 - 15 - ~208=2, 209/2.5=2...(6) QD1 LEU 84 - HZ3 TRP 372 lone 7 76 - 10 - 3067/218=2, 209/2.5=2...(4) QD1 LEU 84 - HZ3 TRP 72 lone 7 76 - 10 - 3067/218=2, 209/2.5=2...(4) ?HB3 LEU 73 - HZ3 TRP 372 lone 7 96 - 7 - 209/2.5=2, 2636/6.4=1 ?HB3 LEU 73 - HZ3 TRP 72 lone 6 96 - 6 - 209/2.5=2, 2636/6.4=1 QD2 LEU 89 - HZ3 TRP 372 lone 2 71 - 3 - QD2 LEU 89 - HZ3 TRP 72 lone 2 71 - 3 - Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 8 assignments used, quality = 0.92: QD1 LEU 73 + HZ3 TRP 372 OK 72 100 - 72 - 2.1/218=19, 210/2.5=12...(19) QD1 LEU 73 + HZ3 TRP 72 OK 72 100 - 72 - 2.1/218=19, 210/2.5=12...(19) HB3 ARG 44 - HZ3 TRP 372 OK 20 97 - 21 - 206/2.4=6, 195/4.3=4...(5) HB3 ARG 44 - HZ3 TRP 72 OK 20 97 - 20 - 206/2.4=6, 195/4.3=4...(5) QD2 LEU 62 - HZ3 TRP 372 OK 11 100 - 11 - 210/2.5=2, 206/2.4=2...(4) QD2 LEU 62 - HZ3 TRP 72 OK 11 100 - 11 - 210/2.5=2, 2310/4.3=2...(4) ?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 = 0.94: QD2 LEU 73 + HZ3 TRP 372 OK 75 100 - 75 - 207/2.4=18, 211/2.5=17...(21) QD2 LEU 73 + HZ3 TRP 72 OK 75 100 - 75 - 207/2.4=17, 211/2.5=17...(21) Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.96: HB2 TRP 72 + HD1 TRP 72 OK 92 92 - 100 - 3.9=100 HB2 TRP 72 + HD1 TRP 372 OK 55 92 - 60 - 3.0/50=16, 232/3.9=10...(14) QD ARG 123 - HD1 TRP 372 lone 3 90 - 4 - QD ARG 123 - HD1 TRP 72 lone 3 90 - 3 - Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 5 out of 10 assignments used, quality = 0.94: HB3 TRP 72 + HD1 TRP 72 OK 72 97 - 74 - 3.9=60, 3.0/50=16...(8) HB3 TRP 72 + HD1 TRP 372 OK 45 97 - 46 - 3.0/50=11, 1.8/219=9...(12) QB PRO 40 + HD1 TRP 372 OK 29 89 - 32 - 2.2/51=13, 1567=7...(6) QB PRO 40 + HD1 TRP 72 OK 28 89 - 32 - 2.2/51=13, 1567=7...(6) HA ARG 44 + HD1 TRP 372 OK 24 83 - 29 - 3.0/54=8, 4.9/223=5...(10) HA ARG 44 - HD1 TRP 72 OK 24 83 - 29 - 3.0/54=8, 4.9/1651=5...(10) HG2 GLN 64 - HD1 TRP 372 lone 5 65 - 8 - 3.0/221=2, 2338/5.0=2...(4) HG2 GLN 64 - HD1 TRP 72 lone 5 65 - 8 - 3.0/221=2, 2338/5.0=2...(4) HD3 ARG 78 - HD1 TRP 372 lone 4 85 - 5 - 2801/225=1 HD3 ARG 78 - HD1 TRP 72 lone 4 85 - 4 - 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 = 0.48: HG2 PRO 40 + HD1 TRP 372 OK 19 76 - 26 - 3.8/51=9, 2.2/1567=9...(4) HG2 PRO 40 + HD1 TRP 72 OK 19 76 - 25 - 3.8/51=9, 2.2/1567=8...(4) HB2 GLN 64 + HD1 TRP 372 OK 11 99 - 11 - 2342/5.0=3, 252/2.6=3 HB2 GLN 64 + HD1 TRP 72 OK 10 99 - 11 - 2342/5.0=3, 252/2.6=3 HG2 PRO 97 - HD1 TRP 372 lone 7 99 - 7 - 1.8/222=2, 252/2.6=2, 189/5.0=1 HG2 PRO 97 - HD1 TRP 72 lone 7 99 - 7 - 1.8/222=2, 252/2.6=2, 189/5.0=1 HB VAL 119 - HD1 TRP 372 lone 4 83 - 4 - 3.9/104=3 HB VAL 119 - HD1 TRP 72 lone 4 83 - 4 - 3.9/104=3 HG2 GLU 41 - HD1 TRP 372 lone 2 68 - 3 - 4.0/52=2 HG2 GLU 41 - HD1 TRP 72 lone 2 68 - 3 - 4.0/52=2 HB2 LEU 89 - HD1 TRP 372 lone 2 73 - 2 - HB2 LEU 89 - HD1 TRP 72 lone 2 73 - 2 - HB2 PRO 38 - HD1 TRP 372 lone 2 76 - 2 - HB2 PRO 38 - HD1 TRP 72 lone 2 76 - 2 - HG3 GLU 114 - HD1 TRP 372 lone 1 83 - 2 - HG3 GLU 114 - HD1 TRP 72 lone 1 83 - 2 - QG GLU 54 - HD1 TRP 372 lone 1 68 - 1 - QG GLU 54 - HD1 TRP 72 lone 1 68 - 1 - HG3 GLU 76 - HD1 TRP 372 lone 1 99 - 1 - HG3 GLU 76 - HD1 TRP 72 lone 1 99 - 1 - QB GLN 107 - HD1 TRP 372 lone 1 98 - 1 - QB GLN 107 - HD1 TRP 72 lone 1 98 - 1 - HG2 PRO 58 - HD1 TRP 372 lone 1 60 - 1 - HG2 PRO 58 - HD1 TRP 72 lone 1 60 - 1 - QG GLU 125 - HD1 TRP 372 lone 1 93 - 1 - QG GLU 125 - HD1 TRP 72 lone 1 93 - 1 - HB2 PRO 126 - HD1 TRP 372 lone 1 78 - 1 - HB2 PRO 126 - HD1 TRP 72 lone 1 78 - 1 - Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.10 A): 2 out of 28 assignments used, quality = 0.57: HG3 PRO 40 + HD1 TRP 372 OK 34 99 - 35 - 3.8/51=13, 2.2/1567=13...(5) HG3 PRO 40 + HD1 TRP 72 OK 34 99 - 34 - 3.8/51=13, 2.2/1567=12...(5) HG3 PRO 97 - HD1 TRP 372 lone 9 100 - 9 - 1.8/221=3, ~252=2...(4) HG3 PRO 97 - HD1 TRP 72 lone 9 100 - 9 - 1.8/221=3, ~252=2...(4) HB2 LEU 118 - HD1 TRP 372 lone 6 90 - 6 - 4.6/104=4 HB2 LEU 118 - HD1 TRP 72 lone 6 90 - 6 - 4.6/104=4 QB GLU 114 - HD1 TRP 372 lone 3 98 - 3 - QB GLU 114 - HD1 TRP 72 lone 3 98 - 3 - QB GLU 85 - HD1 TRP 72 lone 3 87 - 3 - 4.7/3009=1 QB GLU 85 - HD1 TRP 372 lone 3 87 - 3 - 4.7/3009=1 HG2 PRO 109 - HD1 TRP 372 lone 2 100 - 2 - HG2 PRO 109 - HD1 TRP 72 lone 2 100 - 2 - QB GLU 67 - HD1 TRP 72 lone 2 89 - 2 - HB2 PRO 112 - HD1 TRP 372 lone 2 99 - 2 - HB2 PRO 112 - HD1 TRP 72 lone 2 99 - 2 - QB GLU 67 - HD1 TRP 372 lone 2 89 - 2 - HB3 PRO 38 - HD1 TRP 372 lone 2 71 - 3 - ~250=1 HB3 PRO 38 - HD1 TRP 72 lone 2 71 - 3 - ~250=1 HG3 PRO 98 - HD1 TRP 372 lone 1 100 - 1 - HG3 PRO 98 - HD1 TRP 72 lone 1 100 - 1 - QB GLN 105 - HD1 TRP 372 lone 1 97 - 1 - QB GLN 105 - HD1 TRP 72 lone 1 97 - 1 - QB PRO 75 - HD1 TRP 372 lone 1 90 - 1 - QB PRO 75 - HD1 TRP 72 lone 1 90 - 1 - HB2 GLU 60 - HD1 TRP 372 lone 1 81 - 1 - QB GLN 59 - HD1 TRP 372 lone 1 100 - 1 - QB GLN 59 - HD1 TRP 72 lone 1 100 - 1 - HB2 GLU 60 - HD1 TRP 72 lone 1 81 - 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 40 95 - 43 - 1651=10, 3.6/54=6...(13) QB ALA 43 + HD1 TRP 72 OK 39 95 - 42 - 1651=11, 1632/4.6=7...(12) QG ARG 48 - HD1 TRP 372 lone 10 100 - 10 - 3.0/1346=2, 258/2.6=2...(5) QG ARG 48 - HD1 TRP 72 lone 10 100 - 10 - 3.0/1346=2, 258/2.6=2...(4) QB ALA 95 - HD1 TRP 372 lone 6 97 - 6 - 2.1/52=1 QB ALA 95 - HD1 TRP 72 lone 6 97 - 6 - 2.1/52=1 HG LEU 45 - HD1 TRP 372 lone 2 99 - 2 - HG LEU 45 - HD1 TRP 72 lone 2 99 - 2 - HG2 LYS 80 - HD1 TRP 372 lone 1 100 - 1 - HG2 LYS 80 - HD1 TRP 72 lone 1 100 - 1 - QG ARG 46 - HD1 TRP 372 lone 0 71 - 0 - QG ARG 46 - HD1 TRP 72 lone 0 71 - 0 - ?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 = 0.82: QD2 LEU 86 + HD1 TRP 372 OK 50 93 - 54 - 2.1/225=18, ~260=9...(12) QD2 LEU 86 + HD1 TRP 72 OK 50 93 - 54 - 2.1/225=18, ~260=9...(12) QG1 VAL 88 + HD1 TRP 372 OK 16 100 - 16 - 8204/5.6=5, 8203=2...(6) QG1 VAL 88 + HD1 TRP 72 OK 15 100 - 15 - 8204/5.8=4, 8203=2...(6) QG2 ILE 100 - HD1 TRP 372 lone 7 100 - 7 - 259/2.6=1, 193/5.0=1 QG2 ILE 100 - HD1 TRP 72 lone 6 100 - 6 - 259/2.6=1, 193/5.0=1 QD1 ILE 100 - HD1 TRP 372 lone 5 73 - 7 - 259/2.6=1, 2729/3.9=1, 193/5.0=1 QD1 ILE 100 - HD1 TRP 72 lone 5 73 - 6 - 259/2.6=1, 2729/3.9=1, 193/5.0=1 QG1 VAL 77 - HD1 TRP 372 lone 4 100 - 4 - QG1 VAL 77 - HD1 TRP 72 lone 4 100 - 4 - QD2 LEU 118 - HD1 TRP 372 lone 3 97 - 3 - 3.1/222=1 QD2 LEU 118 - HD1 TRP 72 lone 3 97 - 3 - 3.1/222=1 QG2 VAL 77 - HD1 TRP 372 lone 3 87 - 3 - QG2 VAL 77 - HD1 TRP 72 lone 3 87 - 3 - HB3 LEU 96 - HD1 TRP 372 lone 2 90 - 3 - HB3 LEU 96 - HD1 TRP 72 lone 2 90 - 3 - ?HB3 LEU 73 - HD1 TRP 372 lone 2 100 - 2 - ?HB3 LEU 73 - HD1 TRP 72 lone 2 100 - 2 - QD1 LEU 118 - HD1 TRP 372 lone 2 63 - 3 - 3.1/222=1 QD1 LEU 118 - HD1 TRP 72 lone 2 63 - 3 - 3.1/222=1 Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.78: QD1 LEU 86 + HD1 TRP 372 OK 53 97 - 54 - 260/2.6=12, 2.1/224=9...(16) QD1 LEU 86 + HD1 TRP 72 OK 53 97 - 54 - 260/2.6=12, 2.1/224=9...(15) ?HB3 LEU 73 - HD1 TRP 372 lone 2 91 - 3 - 260/2.6=1 ?HB3 LEU 73 - HD1 TRP 72 lone 2 91 - 2 - 260/2.6=1 Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 4 out of 8 assignments used, quality = 0.87: HB3 ARG 44 + HD1 TRP 372 OK 42 97 - 43 - 4.0/54=10, ~263=6...(13) HB3 ARG 44 + HD1 TRP 72 OK 42 97 - 43 - 4.0/54=10, ~263=6...(12) QD1 LEU 73 + HD1 TRP 372 OK 38 73 - 52 - 2.1/227=18, ~262=8...(12) QD1 LEU 73 + HD1 TRP 72 OK 38 73 - 52 - 2.1/227=17, ~262=8...(12) QD2 LEU 62 - HD1 TRP 372 poor 9 85 - 11 - 2310/5.0=1, 261/2.6=1 QD2 LEU 62 - HD1 TRP 72 poor 9 85 - 10 - 2310/5.0=1, 261/2.6=1 ?HB3 LEU 73 - HD1 TRP 72 lone 1 43 - 3 - 656/648=2 ?HB3 LEU 73 - HD1 TRP 372 lone 1 43 - 3 - 656/648=2 Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 2 out of 2 assignments used, quality = 0.87: QD2 LEU 73 + HD1 TRP 372 OK 65 99 - 65 - 262/2.6=13, 1786=12...(16) QD2 LEU 73 + HD1 TRP 72 OK 64 99 - 65 - 262/2.6=13, 1786=12...(16) Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 2 out of 18 assignments used, quality = 0.94: HD3 PRO 97 + QE TYR 352 OK 77 96 - 80 - 4.7/8182=21, 3421/2.2=15...(21) HD3 PRO 97 + QE TYR 52 OK 73 96 - 77 - 3421/2.2=14, 1.8/3423=13...(21) HA LEU 73 - QE TYR 352 OK 14 95 - 15 - 2.9/236=2, 2.9/239=2...(5) HA LEU 73 - QE TYR 52 OK 14 95 - 15 - 2.9/236=2, 241/2.2=2...(5) HB2 PHE 50 - QE TYR 52 OK 11 97 - 11 - 241/2.2=3, 1714/8176=3, 4.5/57=2 HB2 PHE 50 - QE TYR 352 OK 11 97 - 11 - 4.5/57=3, 241/2.2=3, 1714/8176=3 QD ARG 103 - QE TYR 352 lone 10 100 - 10 - 5.3/56=2, 2728/8114=2...(4) QD ARG 103 - QE TYR 52 lone 9 100 - 10 - 5.3/56=2, 2728/8114=2...(4) HB2 PHE 47 - QE TYR 352 lone 4 71 - 6 - 4.1/58=2, 1976/3.9=2 HB2 PHE 47 - QE TYR 52 lone 4 71 - 6 - 4.1/58=2, 1976/3.9=2 QD ARG 46 - QE TYR 352 lone 3 99 - 3 - QD ARG 46 - QE TYR 52 lone 3 99 - 3 - HD2 ARG 70 - QE TYR 352 lone 2 83 - 3 - HD2 ARG 70 - QE TYR 52 lone 2 83 - 3 - QD ARG 124 - QE TYR 352 lone 2 65 - 2 - QD ARG 124 - QE TYR 52 lone 2 65 - 2 - HD2 ARG 108 - QE TYR 352 lone 2 76 - 2 - HD2 ARG 108 - QE TYR 52 lone 2 76 - 2 - Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.55 A): 2 out of 10 assignments used, quality = 0.94: QB TYR 52 + QE TYR 52 OK 84 100 - 85 - 3.9=73, 2.5/2068=8...(11) QB TYR 52 + QE TYR 352 OK 61 100 - 62 - 2.1/55=14, 2063/2.2=13...(14) HD3 ARG 78 - QE TYR 52 lone 6 99 - 6 - 242/2.2=1 HD3 ARG 78 - QE TYR 352 lone 6 99 - 6 - 242/2.2=1 HB3 TRP 72 - QE TYR 52 lone 4 90 - 4 - 4.1/56=1 HB3 TRP 72 - QE TYR 352 lone 4 90 - 4 - 4.1/56=1 HB2 ASP 120 - QE TYR 52 lone 3 71 - 4 - HB2 ASP 120 - QE TYR 352 lone 3 71 - 4 - HB2 ASP 37 - QE TYR 52 lone 1 95 - 1 - HB2 ASP 37 - QE TYR 352 lone 1 95 - 1 - Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 2 out of 16 assignments used, quality = 0.86: HB2 PRO 58 + QE TYR 352 OK 62 95 - 66 - 2.3/46=16, 3.0/2160=9...(21) HB2 PRO 58 + QE TYR 52 OK 62 95 - 66 - 2.3/46=16, 2168=9...(21) HG2 GLU 114 - QE TYR 52 poor 10 90 - 11 - 1.8/2190=3, ~2191=2, 4.0/2068=1 HG2 GLU 114 - QE TYR 352 poor 10 90 - 11 - 1.8/2190=3, ~2191=2 HB2 PRO 98 - QE TYR 352 lone 6 99 - 6 - HB2 PRO 98 - QE TYR 52 lone 6 99 - 6 - HG2 GLU 60 - QE TYR 352 lone 6 100 - 6 - 2231/1769=2, 2231/1769=1 HG2 GLU 60 - QE TYR 52 lone 6 100 - 6 - 2231/1769=2, 2231/1769=1 QG GLN 105 - QE TYR 352 lone 3 99 - 3 - QG GLN 105 - QE TYR 52 lone 2 99 - 2 - HG2 GLU 85 - QE TYR 352 lone 2 90 - 2 - HG2 GLU 85 - QE TYR 52 lone 2 90 - 2 - HG2 GLU 76 - QE TYR 352 lone 1 85 - 2 - HG2 GLU 76 - QE TYR 52 lone 1 85 - 2 - 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 = 0.96: HG2 PRO 97 + QE TYR 352 OK 49 99 - 49 - 2.3/3423=7, 3429=7...(14) HG2 PRO 97 + QE TYR 52 OK 48 99 - 48 - 3429=6, 2.3/3423=6...(14) HG2 PRO 58 + QE TYR 352 OK 41 89 - 47 - 2.3/230=8, 3.8/46=8...(11) HG2 PRO 58 + QE TYR 52 OK 41 89 - 47 - 2.3/230=8, 3.8/46=8...(11) QG GLU 54 + QE TYR 352 OK 36 93 - 38 - 2190=10, 3.4/2183=9...(7) QG GLU 54 + QE TYR 52 OK 36 93 - 38 - 2190=10, 3.4/2183=9...(7) HB VAL 119 - QE TYR 52 OK 32 99 - 32 - 2.1/8189=13, 2.1/8240=6...(6) HB VAL 119 - QE TYR 352 OK 32 99 - 32 - 2.1/8189=13, 2.1/8240=6...(6) HG3 GLU 114 - QE TYR 52 lone 9 99 - 9 - 2190=3, 2191/2.2=2, 1.8/230=1 HG3 GLU 114 - QE TYR 352 lone 9 99 - 9 - 2190=2, 2191/2.2=2, 1.8/230=1 HB2 GLN 64 - QE TYR 352 lone 5 100 - 5 - 4.6/58=2 HB2 GLN 64 - QE TYR 52 lone 5 100 - 5 - 4.6/58=2 HB2 PRO 38 - QE TYR 352 lone 3 97 - 3 - HB2 PRO 38 - QE TYR 52 lone 3 97 - 3 - HG2 PRO 40 - QE TYR 352 lone 3 97 - 3 - HG2 PRO 40 - QE TYR 52 lone 3 97 - 3 - HB2 LEU 89 - QE TYR 52 lone 2 96 - 2 - HB2 LEU 89 - QE TYR 352 lone 2 96 - 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 2 73 - 2 - HG3 GLU 76 - QE TYR 352 lone 1 99 - 1 - HG3 GLU 76 - QE TYR 52 lone 1 99 - 1 - HG3 GLU 85 - QE TYR 352 lone 1 85 - 1 - HG3 GLU 85 - QE TYR 52 lone 1 85 - 1 - QB GLN 107 - QE TYR 352 lone 1 81 - 1 - QB GLN 107 - QE TYR 52 lone 1 81 - 1 - Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 6 out of 24 assignments used, quality = 0.91: HB3 PRO 97 + QE TYR 352 OK 39 96 - 41 - 2.3/3429=8, 3.0/3423=7...(10) HB3 PRO 97 + QE TYR 52 OK 38 96 - 40 - 2.3/3429=7, 3.0/3423=7...(10) HB3 PRO 58 + QE TYR 352 OK 33 63 - 52 - 2.3/46=14, 1.8/230=10...(11) HB3 PRO 58 + QE TYR 52 OK 33 63 - 52 - 2.3/46=14, 1.8/230=10...(11) QB GLU 54 + QE TYR 52 OK 25 60 - 42 - 2.5/2183=13, 2.1/2190=11...(9) QB GLU 54 + QE TYR 352 OK 25 60 - 42 - 2.5/2183=13, 2.1/2190=11...(9) HB2 GLN 101 - QE TYR 352 lone 8 97 - 8 - 3507/8182=2, 4.5/58=1 HB2 GLN 101 - QE TYR 52 lone 7 97 - 7 - 3507/8182=2, 2725/8114=1 HG3 GLN 101 - QE TYR 352 lone 7 99 - 7 - 3.5/58=2, 2725/8114=1 HG3 GLN 101 - QE TYR 52 lone 7 99 - 7 - 3.5/58=2, 2725/8114=1 QB GLU 99 - QE TYR 352 lone 6 100 - 6 - 4.0/56=5 HG LEU 68 - QE TYR 52 lone 6 99 - 6 - 2.1/238=2, 1528/8176=1, ~250=1 HG LEU 68 - QE TYR 352 lone 6 99 - 6 - 2.1/238=2, 1528/8176=1, ~250=1 QB GLU 99 - QE TYR 52 lone 5 100 - 5 - 4.0/56=3 HB2 GLU 125 - QE TYR 352 lone 3 96 - 3 - HB2 GLU 125 - QE TYR 52 lone 3 96 - 3 - QG PRO 38 - QE TYR 52 lone 2 100 - 2 - QG PRO 38 - QE TYR 352 lone 2 100 - 2 - QG PRO 126 - QE TYR 352 lone 2 81 - 2 - QG PRO 126 - QE TYR 52 lone 2 81 - 2 - HB2 GLU 41 - QE TYR 352 lone 1 100 - 1 - HB2 GLU 41 - QE TYR 52 lone 1 100 - 1 - HB2 GLU 113 - QE TYR 352 lone 1 57 - 2 - HB2 GLU 113 - QE TYR 52 lone 1 57 - 2 - Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 2 out of 22 assignments used, quality = 0.62: QB ALA 61 + QE TYR 52 OK 39 96 - 41 - 1664=12, 1665/2.2=12...(9) QB ALA 61 + QE TYR 352 OK 38 96 - 40 - 1665/2.2=12, 1664=11...(9) HB3 PRO 112 - QE TYR 352 lone 6 100 - 6 - 244/2.2=1 HB3 PRO 112 - QE TYR 52 lone 6 100 - 6 - 244/2.2=1 HB3 ARG 103 - QE TYR 352 lone 4 97 - 4 - 3.8/56=1 HB3 ARG 103 - QE TYR 52 lone 4 97 - 4 - 3.8/56=1 HB2 LEU 93 - QE TYR 352 lone 3 71 - 4 - HB2 LEU 93 - QE TYR 52 lone 2 71 - 3 - QB ARG 46 - QE TYR 352 lone 2 85 - 2 - QB ARG 46 - QE TYR 52 lone 2 85 - 2 - HG LEU 122 - QE TYR 352 lone 2 60 - 3 - 5.3/58=1 HG LEU 122 - QE TYR 52 lone 2 60 - 3 - 5.3/58=1 HB3 GLU 113 - QE TYR 352 lone 1 95 - 2 - HB3 GLU 113 - QE TYR 52 lone 1 95 - 2 - HB3 PRO 109 - QE TYR 52 lone 1 85 - 2 - HB3 PRO 109 - QE TYR 352 lone 1 85 - 2 - HB2 ARG 74 - QE TYR 352 lone 1 90 - 1 - HB2 ARG 74 - QE TYR 52 lone 1 90 - 1 - HG LEU 118 - QE TYR 352 lone 1 60 - 2 - HG LEU 118 - QE TYR 52 lone 1 60 - 2 - HB2 ARG 124 - QE TYR 52 lone 1 99 - 1 - HB2 ARG 124 - QE TYR 352 lone 1 99 - 1 - Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 4 out of 18 assignments used, quality = 0.96: QB ALA 95 + QE TYR 352 OK 78 98 - 80 - 8176=46, 8175/2.2=41...(12) HG12 ILE 100 + QE TYR 352 OK 49 68 - 71 - 2.1/8114=41, ~8115=24...(12) QB ALA 95 + QE TYR 52 OK 44 98 - 45 - 246/2.2=11, 1713/3.9=11...(11) HG12 ILE 100 + QE TYR 52 OK 31 68 - 45 - 2.1/3485=18, ~3486=11...(11) QB ALA 43 - QE TYR 352 lone 10 99 - 10 - 246/2.2=2, 2059/3.9=1 QB ALA 43 - QE TYR 52 lone 10 99 - 10 - 246/2.2=2, 2059/3.9=1 QG ARG 66 - QE TYR 352 lone 9 96 - 9 - 246/2.2=2, 2418/5.7=1 QG ARG 66 - QE TYR 52 lone 9 96 - 9 - 246/2.2=2, 2418/5.7=1 QG ARG 74 - QE TYR 352 lone 3 89 - 3 - QG ARG 74 - QE TYR 52 lone 3 89 - 3 - QG ARG 48 - QE TYR 352 lone 3 92 - 3 - QG ARG 48 - QE TYR 52 lone 3 92 - 3 - HG LEU 45 - QE TYR 352 lone 2 96 - 2 - HG LEU 45 - QE TYR 52 lone 2 96 - 2 - HG2 LYS 80 - QE TYR 352 lone 2 85 - 2 - 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): 3 out of 10 assignments used, quality = 0.72: QB ALA 55 + QE TYR 352 OK 44 100 - 45 - 4.5/2183=13, 247/2.2=9...(14) QB ALA 55 + QE TYR 52 OK 44 100 - 45 - 4.5/2183=13, 247/2.2=9...(14) QB ALA 115 + QE TYR 352 OK 10 73 - 14 - 1688/109=2, 1688/109=2...(6) QB ALA 115 - QE TYR 52 poor 10 73 - 14 - 1688/109=2, 1688/109=2...(5) QB ALA 102 - QE TYR 352 lone 7 89 - 8 - 3.6/56=3, 247/2.2=1 QB ALA 102 - QE TYR 52 lone 7 89 - 8 - 3.6/56=3, 247/2.2=1 QB ALA 42 - QE TYR 352 lone 4 93 - 4 - QB ALA 42 - QE TYR 52 lone 4 93 - 4 - ?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): 2 out of 8 assignments used, quality = 0.77: QG2 THR 56 + QE TYR 352 OK 53 100 - 53 - 1769=16, 248/2.2=12...(15) QG2 THR 56 + QE TYR 52 OK 52 100 - 52 - 1769=16, 248/2.2=12...(15) HB2 LEU 73 - QE TYR 52 poor 9 71 - 13 - 1.8/239=2, 2.9/228=2...(5) HB2 LEU 73 - QE TYR 352 poor 9 71 - 13 - 1.8/239=2, 2.9/228=2...(4) ?HB3 LEU 73 - QE TYR 352 lone 7 90 - 7 - 248/2.2=2 ?HB3 LEU 73 - QE TYR 52 lone 6 90 - 7 - 248/2.2=2 HG3 GLN 91 - QE TYR 352 lone 3 100 - 3 - HG3 GLN 91 - QE TYR 52 lone 3 100 - 3 - Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 5 out of 24 assignments used, quality = 0.95: QD1 ILE 100 + QE TYR 352 OK 62 97 - 64 - 8114=37, 8115/2.2=24...(10) QG2 ILE 100 + QE TYR 352 OK 53 98 - 54 - 3.0/8114=24, ~8115=11...(10) QD1 ILE 100 + QE TYR 52 OK 40 97 - 41 - 3485=14, 3486/2.2=11...(10) HB3 LEU 96 + QE TYR 352 OK 35 60 - 58 - 3.1/8182=21, ~8183=12...(10) QG2 ILE 100 + QE TYR 52 OK 34 98 - 35 - 3.0/3485=10, ~3486=5...(9) HB3 LEU 96 - QE TYR 52 OK 23 60 - 39 - 3.1/240=11, 3.1/239=7...(8) QQG VAL 104 - QE TYR 352 poor 10 85 - 11 - 3592/8182=3, 3592/3346=2...(5) QQG VAL 104 - QE TYR 52 poor 10 85 - 11 - 3592/8182=3, 3592/240=2...(5) QG1 VAL 88 - QE TYR 352 lone 6 90 - 6 - 8193/239=1 QG1 VAL 88 - QE TYR 52 lone 5 90 - 6 - QD1 LEU 122 - QE TYR 352 lone 3 78 - 4 - 4.8/58=2 QD1 LEU 122 - QE TYR 52 lone 3 78 - 4 - 4.8/58=2 QG1 VAL 77 - QE TYR 352 lone 3 96 - 3 - QD2 LEU 122 - QE TYR 352 lone 3 76 - 4 - 4.8/58=2 QG1 VAL 77 - QE TYR 52 lone 3 96 - 3 - QD2 LEU 122 - QE TYR 52 lone 3 76 - 4 - 4.8/58=2 QG2 VAL 77 - QE TYR 352 lone 2 100 - 2 - QG2 VAL 77 - QE TYR 52 lone 2 100 - 2 - QD2 LEU 118 - QE TYR 352 lone 2 73 - 3 - QD2 LEU 118 - QE TYR 52 lone 2 73 - 3 - QD2 LEU 86 - QE TYR 352 lone 2 100 - 2 - QD2 LEU 86 - QE TYR 52 lone 2 100 - 2 - ?HB3 LEU 73 - QE TYR 352 lone 2 100 - 2 - ?HB3 LEU 73 - QE TYR 52 lone 2 100 - 1 - Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 2 out of 10 assignments used, quality = 0.79: QG2 VAL 119 + QE TYR 52 OK 54 98 - 55 - 8189=21, 250/2.2=10...(14) QG2 VAL 119 + QE TYR 352 OK 54 98 - 55 - 8189=21, 250/2.2=10...(14) QD2 LEU 68 - QE TYR 52 lone 10 99 - 10 - 250/2.2=2, 2504/8176=1 QD2 LEU 68 - QE TYR 352 lone 9 99 - 10 - 250/2.2=2, 2504/8176=1 ?HB3 LEU 73 - QE TYR 352 lone 7 100 - 6 - 250/2.2=2 ?HB3 LEU 73 - QE TYR 52 lone 7 100 - 6 - 250/2.2=2 HG LEU 65 - QE TYR 352 lone 4 100 - 4 - 250/2.2=1 HG LEU 65 - QE TYR 52 lone 4 100 - 4 - 250/2.2=1 QD2 LEU 87 - QE TYR 352 lone 2 68 - 3 - QD2 LEU 87 - QE TYR 52 lone 2 68 - 3 - Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 96 + QE TYR 352 OK 91 100 - 92 - 2.1/8182=42, ~8183=30...(25) QD1 LEU 96 + QE TYR 52 OK 73 100 - 73 - 2.1/240=21, 251/2.2=16...(21) ?HB3 LEU 73 - QE TYR 352 OK 13 76 - 17 - 1742/8182=2, 251/2.2=2 ?HB3 LEU 73 - QE TYR 52 OK 13 76 - 17 - 1742/8182=2, 251/2.2=2 Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 96 + QE TYR 352 OK 85 100 - 86 - 8182=38, 8183/2.2=33...(30) QD2 LEU 96 + QE TYR 52 OK 70 100 - 71 - 252/2.2=15, 3346=15...(28) Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 4 out of 16 assignments used, quality = 0.92: HD3 PRO 97 + QD TYR 352 OK 68 99 - 69 - 4.7/8183=16, 3421=11...(20) HD3 PRO 97 + QD TYR 52 OK 65 99 - 65 - 3421=10, 1.8/3426=9...(21) HB2 PHE 50 + QD TYR 52 OK 15 89 - 17 - 4.4/60=10, 4.5/63=3...(4) HB2 PHE 50 + QD TYR 352 OK 14 89 - 16 - 4.4/60=10, 4.5/63=3...(4) HA LEU 73 - QD TYR 52 lone 10 99 - 10 - 228/2.2=2, 2.9/250=1 HA LEU 73 - QD TYR 352 lone 9 99 - 9 - 228/2.2=2, 2.9/250=1 QD ARG 103 - QD TYR 52 lone 6 100 - 6 - 228/2.2=1 QD ARG 103 - QD TYR 352 lone 5 100 - 6 - 228/2.2=1 QD ARG 46 - QD TYR 52 lone 2 96 - 2 - QD ARG 46 - QD TYR 352 lone 2 96 - 2 - HD2 ARG 70 - QD TYR 52 lone 2 93 - 2 - HD2 ARG 70 - QD TYR 352 lone 2 93 - 2 - QD ARG 124 - QD TYR 52 lone 1 81 - 2 - QD ARG 124 - QD TYR 352 lone 1 81 - 2 - HD2 ARG 108 - QD TYR 52 lone 1 60 - 1 - HD2 ARG 108 - QD TYR 352 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 56 100 - 57 - 2063=9, 229/2.2=7...(21) HD3 ARG 78 - QD TYR 52 lone 5 99 - 5 - HD3 ARG 78 - QD TYR 352 lone 5 99 - 5 - HB3 TRP 72 - QD TYR 52 lone 2 90 - 2 - HB3 TRP 72 - QD TYR 352 lone 2 90 - 2 - HB2 ASP 120 - QD TYR 52 lone 2 71 - 2 - HB2 ASP 120 - QD TYR 352 lone 1 71 - 2 - HB2 ASP 37 - QD TYR 52 lone 1 95 - 1 - HB2 ASP 37 - QD TYR 352 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 = 0.96: HG2 PRO 97 + QD TYR 352 OK 49 100 - 49 - 2.3/241=9, 3429/2.2=7...(14) HG2 PRO 97 + QD TYR 52 OK 48 100 - 48 - 2.3/241=8, 3429/2.2=7...(16) HG2 PRO 58 + QD TYR 352 OK 39 76 - 52 - 2.3/2161=7, 3.8/42=7...(17) HG2 PRO 58 + QD TYR 52 OK 39 76 - 52 - 2.3/2161=7, 3.8/42=7...(16) HB VAL 119 + QD TYR 52 OK 37 93 - 40 - 2.1/250=9, ~8189=8...(8) HB VAL 119 + QD TYR 352 OK 37 93 - 40 - 2.1/250=9, ~8189=8...(8) QG GLU 54 - QD TYR 52 OK 31 83 - 37 - 2190/2.2=8, 3.4/2184=7...(10) QG GLU 54 - QD TYR 352 OK 30 83 - 37 - 2190/2.2=8, 3.4/2184=7...(10) HG3 GLU 114 - QD TYR 352 lone 7 93 - 8 - 2190/2.2=2, 2191=1 HG3 GLU 114 - QD TYR 52 lone 7 93 - 8 - 2190/2.2=2, 2191=1 HB2 GLN 64 - QD TYR 52 lone 4 100 - 4 - HB2 GLN 64 - QD TYR 352 lone 4 100 - 4 - HG2 PRO 40 - QD TYR 352 lone 4 89 - 4 - HG2 PRO 40 - QD TYR 52 lone 4 89 - 4 - HB2 PRO 38 - QD TYR 52 lone 2 89 - 2 - HB2 PRO 38 - QD TYR 352 lone 2 89 - 2 - QG GLU 125 - QD TYR 52 lone 2 83 - 2 - QG GLU 125 - QD TYR 352 lone 1 83 - 2 - QB GLN 107 - QD TYR 52 lone 1 92 - 1 - QB GLN 107 - QD TYR 352 lone 1 92 - 1 - HB2 PRO 126 - QD TYR 52 lone 1 63 - 2 - HB2 PRO 126 - QD TYR 352 lone 1 63 - 2 - HB2 LEU 89 - QD TYR 52 lone 1 87 - 1 - HB2 LEU 89 - QD TYR 352 lone 1 87 - 1 - HG3 GLU 76 - QD TYR 52 lone 1 100 - 1 - HG3 GLU 76 - QD TYR 352 lone 1 100 - 1 - HG3 GLU 85 - QD TYR 352 lone 1 71 - 1 - HG3 GLU 85 - QD TYR 52 lone 1 71 - 1 - HG3 GLU 67 - QD TYR 52 lone 1 57 - 1 - HG3 GLU 67 - QD TYR 352 lone 1 57 - 1 - Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 2 out of 22 assignments used, quality = 0.55: QB ALA 61 + QD TYR 52 OK 33 96 - 35 - 1665=12, 1664/2.2=11...(9) QB ALA 61 + QD TYR 352 OK 32 96 - 34 - 1665=12, 1664/2.2=10...(9) HB3 PRO 112 - QD TYR 52 lone 4 100 - 4 - 233/2.2=1 HB3 PRO 112 - QD TYR 352 lone 4 100 - 4 - 233/2.2=1 HB3 ARG 103 - QD TYR 352 lone 2 97 - 3 - HB3 ARG 103 - QD TYR 52 lone 2 97 - 3 - HB2 LEU 93 - QD TYR 352 lone 1 71 - 2 - HB3 PRO 109 - QD TYR 52 lone 1 85 - 1 - QB ARG 46 - QD TYR 52 lone 1 85 - 1 - QB ARG 46 - QD TYR 352 lone 1 85 - 1 - HB3 GLU 113 - QD TYR 52 lone 1 95 - 1 - HB3 GLU 113 - QD TYR 352 lone 1 95 - 1 - HB3 PRO 109 - QD TYR 352 lone 1 85 - 1 - HB2 LEU 93 - QD TYR 52 lone 1 71 - 1 - HB2 ARG 74 - QD TYR 52 lone 1 90 - 1 - HB2 ARG 74 - QD TYR 352 lone 1 90 - 1 - HB2 ARG 124 - QD TYR 52 lone 1 99 - 1 - HB2 ARG 124 - QD TYR 352 lone 1 99 - 1 - HG LEU 118 - QD TYR 52 lone 1 60 - 1 - HG LEU 118 - QD TYR 352 lone 1 60 - 1 - HG LEU 122 - QD TYR 352 lone 1 60 - 1 - HG LEU 122 - QD TYR 52 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: HB3 PRO 58 + QD TYR 352 OK 53 89 - 60 - 2.3/42=12, 3.0/2161=8...(17) HB3 PRO 58 + QD TYR 52 OK 53 89 - 60 - 2.3/42=12, 3.0/2161=8...(17) HG3 PRO 97 + QD TYR 352 OK 53 99 - 54 - 2.3/241=10, 2.3/3426=8...(14) HG3 PRO 97 + QD TYR 52 OK 52 99 - 53 - 2.3/241=10, 2.3/3426=8...(15) QB GLU 114 - QD TYR 52 lone 7 78 - 9 - 2.5/2191=2, ~2190=1 QB GLU 114 - QD TYR 352 lone 7 78 - 9 - 2.5/2191=2, ~2190=1 HB2 PRO 112 - QD TYR 52 lone 7 99 - 7 - 1.8/244=2, ~233=1 HB2 PRO 112 - QD TYR 352 lone 7 99 - 7 - 1.8/244=2, ~233=1 HG3 PRO 98 - QD TYR 52 lone 5 97 - 5 - HG3 PRO 98 - QD TYR 352 lone 5 97 - 5 - HG3 PRO 40 - QD TYR 352 lone 4 85 - 4 - HG3 PRO 40 - QD TYR 52 lone 4 85 - 4 - QB GLN 105 - QD TYR 52 lone 2 100 - 2 - QB GLN 105 - QD TYR 352 lone 2 100 - 2 - HG2 PRO 109 - QD TYR 52 lone 2 93 - 2 - HG2 PRO 109 - QD TYR 352 lone 2 93 - 2 - HB3 PRO 38 - QD TYR 52 lone 2 96 - 2 - HB3 PRO 38 - QD TYR 352 lone 2 96 - 2 - QG PRO 126 - QD TYR 52 lone 2 73 - 2 - QG PRO 126 - QD TYR 352 lone 2 73 - 2 - QB GLN 59 - QD TYR 52 lone 1 87 - 2 - QB PRO 75 - QD TYR 52 lone 1 100 - 1 - QB GLN 59 - QD TYR 352 lone 1 87 - 1 - QB PRO 75 - QD TYR 352 lone 1 100 - 1 - HB2 LEU 118 - QD TYR 352 lone 1 60 - 2 - HB2 LEU 118 - QD TYR 52 lone 1 60 - 2 - QB GLU 67 - QD TYR 52 lone 1 57 - 1 - QB GLU 67 - QD TYR 352 lone 1 57 - 1 - Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 2 out of 16 assignments used, quality = 0.89: QB ALA 95 + QD TYR 352 OK 79 100 - 79 - 8175=49, 8176/2.2=28...(11) QB ALA 95 + QD TYR 52 OK 46 100 - 47 - 1713/2.1=13, 1727/4.5=9...(12) QB ALA 43 - QD TYR 52 lone 9 100 - 9 - 2059/2.1=1, 792/4.5=1...(4) QB ALA 43 - QD TYR 352 lone 9 100 - 9 - 2059/2.1=1, 792/4.5=1...(4) 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 - 2418/3.7=1, 2059/2.1=1 QG ARG 48 - QD TYR 52 lone 2 98 - 2 - QG ARG 48 - QD TYR 352 lone 2 98 - 2 - QG ARG 74 - QD TYR 352 lone 2 76 - 2 - QG ARG 74 - QD TYR 52 lone 2 76 - 2 - HG2 LYS 80 - QD TYR 52 lone 2 95 - 2 - HG2 LYS 80 - QD TYR 352 lone 2 95 - 2 - HG LEU 45 - QD TYR 352 lone 2 99 - 2 - HG LEU 45 - QD TYR 52 lone 2 99 - 2 - ?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): 2 out of 10 assignments used, quality = 0.66: QB ALA 55 + QD TYR 52 OK 41 90 - 46 - 4.5/2184=11, 235/2.2=8...(13) QB ALA 55 + QD TYR 352 OK 41 90 - 46 - 4.5/2184=11, 235/2.2=8...(13) QB ALA 102 - QD TYR 52 lone 5 100 - 5 - 235/2.2=1, 268/60=1 QB ALA 102 - QD TYR 352 lone 5 100 - 5 - 235/2.2=1, 268/60=1 QB ALA 42 - QD TYR 52 lone 5 99 - 5 - 4.6/246=1 QB ALA 42 - QD TYR 352 lone 5 99 - 5 - 4.6/246=1 HB3 LEU 118 - QD TYR 52 lone 2 89 - 2 - HB3 LEU 118 - QD TYR 352 lone 2 89 - 2 - ?HB3 LEU 73 - QD TYR 52 lone 1 70 - 2 - ?HB3 LEU 73 - QD TYR 352 lone 1 70 - 2 - Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 2 out of 8 assignments used, quality = 0.73: QG2 THR 56 + QD TYR 352 OK 48 100 - 48 - 1769/2.2=16, 3.2/44=7...(14) QG2 THR 56 + QD TYR 52 OK 48 100 - 48 - 1769/2.2=16, 3.2/44=7...(14) ?HB3 LEU 73 - QD TYR 352 lone 5 89 - 6 - 236/2.2=2 ?HB3 LEU 73 - QD TYR 52 lone 5 89 - 6 - 236/2.2=2 HB3 LEU 62 - QD TYR 352 lone 5 68 - 7 - 1600/1665=2, 4.6/63=2 HB3 LEU 62 - QD TYR 52 lone 5 68 - 7 - 1600/1665=2, 1600/1665=2 HG3 GLN 91 - QD TYR 352 lone 3 98 - 3 - HG3 GLN 91 - QD TYR 52 lone 3 98 - 3 - Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 5 out of 22 assignments used, quality = 0.94: HB3 LEU 96 + QD TYR 352 OK 53 78 - 68 - 3.1/8183=23, ~8182=12...(14) QG2 ILE 100 + QD TYR 352 OK 45 100 - 45 - 3.0/8115=15, ~8114=13...(8) QD1 ILE 100 + QD TYR 352 OK 43 87 - 49 - 8114/2.2=26, 8115=18...(7) HB3 LEU 96 + QD TYR 52 OK 40 78 - 51 - 3.1/252=11, 3.1/251=8...(13) QG2 ILE 100 + QD TYR 52 OK 32 100 - 32 - 3.0/3486=10, ~3485=6...(8) QD1 ILE 100 - QD TYR 52 OK 31 87 - 35 - 3486=11, 3485/2.2=11...(8) QG1 VAL 88 - QD TYR 52 lone 5 98 - 6 - 8193/251=1 QG1 VAL 88 - QD TYR 352 lone 5 98 - 6 - 8193/251=1 QQG VAL 104 - QD TYR 52 lone 5 68 - 8 - 3592/8183=3, 3592/252=1...(4) QQG VAL 104 - QD TYR 352 lone 5 68 - 7 - 3592/8183=3, 3591/251=1 QG1 VAL 77 - QD TYR 52 lone 3 100 - 3 - QG1 VAL 77 - QD TYR 352 lone 3 100 - 3 - QD2 LEU 118 - QD TYR 52 lone 3 89 - 3 - QD2 LEU 118 - QD TYR 352 lone 3 89 - 3 - QD2 LEU 86 - QD TYR 52 lone 2 99 - 2 - QD2 LEU 86 - QD TYR 352 lone 2 99 - 2 - QG2 VAL 77 - QD TYR 52 lone 2 96 - 2 - QG2 VAL 77 - QD TYR 352 lone 1 96 - 2 - ?HB3 LEU 73 - QD TYR 52 lone 1 100 - 1 - ?HB3 LEU 73 - QD TYR 352 lone 1 100 - 1 - QD1 LEU 122 - QD TYR 352 lone 1 60 - 2 - QD1 LEU 122 - QD TYR 52 lone 1 60 - 2 - Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 2 out of 10 assignments used, quality = 0.73: QG2 VAL 119 + QD TYR 52 OK 49 98 - 50 - 8189/2.2=17, ~8240=9...(11) QG2 VAL 119 + QD TYR 352 OK 47 98 - 48 - 8189/2.2=17, ~8240=9...(10) QD2 LEU 68 - QD TYR 52 lone 9 99 - 10 - 238/2.2=2, 2504/8175=1, 270/60=1 QD2 LEU 68 - QD TYR 352 lone 9 99 - 9 - 238/2.2=2, 2504/8175=2, 270/60=1 ?HB3 LEU 73 - QD TYR 52 lone 6 100 - 5 - 238/2.2=2 ?HB3 LEU 73 - QD TYR 352 lone 6 100 - 5 - 238/2.2=2 HG LEU 65 - QD TYR 52 lone 5 100 - 5 - 270/60=1, 238/2.2=1 HG LEU 65 - QD TYR 352 lone 5 100 - 5 - 270/60=1, 238/2.2=1 QD2 LEU 87 - QD TYR 352 lone 1 68 - 2 - QD2 LEU 87 - QD TYR 52 lone 1 68 - 2 - Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.32 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 96 + QD TYR 352 OK 89 100 - 89 - 2.1/8183=40, ~8182=26...(18) QD1 LEU 96 + QD TYR 52 OK 73 100 - 73 - 2.1/252=19, 239/2.2=13...(16) ?HB3 LEU 73 - QD TYR 52 poor 8 76 - 10 - 239/2.2=3, 1742/8183=2 ?HB3 LEU 73 - QD TYR 352 lone 7 76 - 10 - 239/2.2=3, 1742/8183=2 Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 2 out of 2 assignments used, quality = 0.88: QD2 LEU 96 + QD TYR 352 OK 74 100 - 75 - 8183=34, 8182/2.2=26...(17) QD2 LEU 96 + QD TYR 52 OK 52 100 - 52 - 240/2.2=13, 2.1/251=9...(16) Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 6 assignments used, low quality = 0.34: HA CYS 49 - HE1 HIS 351 OK 20 100 - 20 - 3.0/256=11, 3.0/257=7, 69/5.3=2 HA CYS 49 - HE1 HIS 51 OK 18 100 - 18 - 3.0/256=11, 3.0/257=7, 69/5.3=1 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 351 lone 0 60 - 1 - HA ASP 120 - HE1 HIS 51 lone 0 60 - 1 - Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 30 assignments used, low quality = 0.00: HA3 GLY 94 - HE1 HIS 51 lone 8 85 - 10 - 4.9/1726=4, 3309=2, 1.8/3305=2 HA3 GLY 94 - HE1 HIS 351 lone 8 85 - 9 - 4.9/1726=4, 3309=2, 1.8/3305=2 HA GLU 54 - HE1 HIS 351 lone 5 73 - 6 - 2.5/259=2, 2085/258=1 HA GLU 54 - HE1 HIS 51 lone 5 73 - 6 - 2.5/259=2, 2085/258=1 HA ARG 66 - HE1 HIS 51 lone 3 99 - 3 - HA ARG 66 - HE1 HIS 351 lone 3 99 - 3 - HD3 PRO 58 - HE1 HIS 51 lone 3 99 - 3 - HD3 PRO 58 - HE1 HIS 351 lone 3 99 - 3 - HA LYS 80 - HE1 HIS 351 lone 2 89 - 2 - HA LYS 80 - HE1 HIS 51 lone 2 89 - 2 - HA GLU 113 - HE1 HIS 351 lone 2 98 - 2 - HA GLU 113 - HE1 HIS 51 lone 2 98 - 2 - HD2 PRO 97 - HE1 HIS 51 lone 2 97 - 2 - HD2 PRO 97 - HE1 HIS 351 lone 2 97 - 2 - HA LEU 62 - HE1 HIS 351 lone 2 68 - 2 - HA LEU 62 - HE1 HIS 51 lone 2 68 - 2 - HA2 GLY 110 - HE1 HIS 351 lone 1 96 - 2 - HA2 GLY 110 - HE1 HIS 51 lone 1 96 - 2 - HD3 PRO 98 - HE1 HIS 351 lone 2 63 - 2 - HD3 PRO 98 - HE1 HIS 51 lone 2 63 - 2 - HD2 PRO 126 - HE1 HIS 351 lone 1 92 - 2 - HD2 PRO 126 - HE1 HIS 51 lone 1 92 - 2 - HD3 PRO 112 - HE1 HIS 51 lone 1 100 - 1 - HD3 PRO 112 - HE1 HIS 351 lone 1 100 - 1 - HA ARG 48 - HE1 HIS 351 lone 1 65 - 2 - HA ARG 48 - HE1 HIS 51 lone 1 65 - 2 - HA VAL 104 - HE1 HIS 351 lone 1 97 - 1 - HA VAL 104 - HE1 HIS 51 lone 1 97 - 1 - HA GLU 81 - HE1 HIS 351 lone 1 68 - 2 - HA GLU 81 - HE1 HIS 51 lone 1 68 - 2 - Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 10 assignments used, low quality = 0.43: HB2 CYS 49 - HE1 HIS 351 OK 25 95 - 27 - 3.0/254=17, 1.8/257=9, 72/5.3=1 HB2 CYS 49 - HE1 HIS 51 OK 24 95 - 25 - 3.0/254=16, 1.8/257=9, 72/5.3=1 HB2 PHE 92 - HE1 HIS 351 lone 5 99 - 5 - 3249=1 HB2 PHE 92 - HE1 HIS 51 lone 5 99 - 5 - 3249=1 HD2 ARG 66 - HE1 HIS 51 lone 2 100 - 2 - HD2 ARG 66 - HE1 HIS 351 lone 2 100 - 2 - HE2 LYS 80 - HE1 HIS 351 lone 2 95 - 2 - HE2 LYS 80 - HE1 HIS 51 lone 2 95 - 2 - HA CYS 69 - HE1 HIS 51 lone 1 78 - 1 - HA CYS 69 - HE1 HIS 351 lone 1 78 - 1 - Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.56 A): 4 out of 4 assignments used, quality = 0.79: HB3 HIS 51 + HE1 HIS 51 OK 53 81 - 66 - 5.3=63, 784/7.5=5 HB3 CYS 49 + HE1 HIS 351 OK 27 96 - 28 - 3.0/254=15, 1.8/256=13 HB3 CYS 49 + HE1 HIS 51 OK 25 96 - 27 - 3.0/254=14, 1.8/256=12 HB3 HIS 51 + HE1 HIS 351 OK 18 81 - 22 - 2040/5.3=7, 2039/6.4=5...(4) Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 2 out of 20 assignments used, quality = 0.60: QG GLU 53 + HE1 HIS 351 OK 37 90 - 41 - 2092=9, 2.5/260=9...(7) QG GLU 53 + HE1 HIS 51 OK 37 90 - 41 - 2092=9, 2.5/260=9...(7) HB3 GLN 64 - HE1 HIS 351 lone 3 63 - 5 - 2043/5.3=2 HB3 GLN 64 - HE1 HIS 51 lone 3 63 - 5 - 2043/5.3=2 HG2 PRO 98 - HE1 HIS 351 lone 1 85 - 1 - HG2 PRO 98 - HE1 HIS 51 lone 1 85 - 1 - HB2 LEU 68 - HE1 HIS 351 lone 1 99 - 1 - HB2 LEU 68 - HE1 HIS 51 lone 1 99 - 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 51 lone 1 65 - 1 - HG3 PRO 58 - HE1 HIS 351 lone 1 65 - 1 - QB GLN 71 - HE1 HIS 351 lone 1 63 - 1 - QB GLN 71 - HE1 HIS 51 lone 1 63 - 1 - HB VAL 77 - HE1 HIS 351 lone 0 76 - 0 - HG3 GLU 41 - HE1 HIS 351 lone 0 68 - 1 - HG3 GLU 41 - HE1 HIS 51 lone 0 68 - 1 - HB VAL 77 - HE1 HIS 51 lone 0 76 - 0 - QG GLU 90 - HE1 HIS 351 lone 0 60 - 1 - QG GLU 90 - HE1 HIS 51 lone 0 60 - 1 - Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 2 out of 30 assignments used, quality = 0.47: HB2 GLU 53 + HE1 HIS 351 OK 27 78 - 35 - 2.5/258=15, 1.8/260=12 HB2 GLU 53 + HE1 HIS 51 OK 27 78 - 35 - 2.5/258=15, 1.8/260=12 QB GLU 54 - HE1 HIS 351 lone 3 78 - 4 - 2.5/255=2, 2044/5.3=1 QB GLU 54 - HE1 HIS 51 lone 3 78 - 4 - 2.5/255=2, 2044/5.3=1 HG LEU 93 - HE1 HIS 51 lone 3 100 - 3 - HG LEU 93 - HE1 HIS 351 lone 3 100 - 3 - QB GLN 82 - HE1 HIS 351 lone 2 100 - 2 - QB GLN 82 - HE1 HIS 51 lone 2 100 - 2 - HB3 GLU 60 - HE1 HIS 351 lone 2 98 - 2 - HB3 GLU 60 - HE1 HIS 51 lone 2 98 - 2 - HB3 PRO 98 - HE1 HIS 351 lone 1 99 - 2 - HB3 PRO 98 - HE1 HIS 51 lone 1 99 - 2 - HB2 GLU 113 - HE1 HIS 351 lone 1 81 - 1 - HB2 GLU 113 - HE1 HIS 51 lone 1 81 - 1 - HB2 GLU 81 - HE1 HIS 351 lone 1 87 - 1 - HB2 GLU 81 - HE1 HIS 51 lone 1 87 - 1 - HB3 PRO 126 - HE1 HIS 351 lone 1 93 - 1 - HB3 PRO 126 - HE1 HIS 51 lone 1 93 - 1 - QB ARG 70 - HE1 HIS 351 lone 1 89 - 1 - QB ARG 70 - HE1 HIS 51 lone 1 89 - 1 - QG PRO 75 - HE1 HIS 351 lone 1 98 - 1 - QG PRO 75 - HE1 HIS 51 lone 1 98 - 1 - HB2 PRO 109 - HE1 HIS 351 lone 1 100 - 1 - HB2 PRO 109 - HE1 HIS 51 lone 1 100 - 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 - 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): 2 out of 26 assignments used, quality = 0.64: HB3 GLU 53 + HE1 HIS 351 OK 40 99 - 41 - 2.5/258=17, 1.8/259=13...(6) HB3 GLU 53 + HE1 HIS 51 OK 40 99 - 41 - 2.5/258=16, 1.8/259=12...(6) HG2 ARG 78 - HE1 HIS 351 lone 9 93 - 9 - 2790/6.4=4, 2050/5.3=4 HG2 ARG 78 - HE1 HIS 51 lone 8 93 - 9 - 2790/6.5=4, 2050/5.3=4 QB ARG 48 - HE1 HIS 351 lone 2 100 - 2 - QB ARG 48 - HE1 HIS 51 lone 2 100 - 2 - QE MET 83 - HE1 HIS 351 lone 1 98 - 1 - QE MET 83 - HE1 HIS 51 lone 1 98 - 1 - 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 LEU 86 - HE1 HIS 351 lone 1 87 - 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 - HB2 LEU 45 - HE1 HIS 351 lone 1 65 - 1 - HB2 LEU 45 - HE1 HIS 51 lone 1 65 - 1 - HB3 ARG 124 - HE1 HIS 51 lone 1 90 - 1 - HB3 ARG 124 - HE1 HIS 351 lone 1 90 - 1 - HB2 ARG 108 - HE1 HIS 51 lone 1 85 - 1 - HB2 ARG 108 - HE1 HIS 351 lone 1 85 - 1 - QB LEU 84 - HE1 HIS 351 lone 1 65 - 1 - QB LEU 84 - HE1 HIS 51 lone 1 65 - 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): 2 out of 6 assignments used, quality = 0.80: HB2 PHE 50 + QE PHE 50 OK 62 63 - 99 - 4.4=99 HB2 PHE 50 + QE PHE 350 OK 47 63 - 75 - 273/2.2=16, 1.8/2020=15...(15) HB2 PHE 47 - QE PHE 350 lone 8 93 - 8 - 273/2.2=2 HB2 PHE 47 - QE PHE 50 lone 8 93 - 8 - 273/2.2=2 HD2 ARG 108 - QE PHE 50 lone 5 90 - 5 - 5.2/3663=2 HD2 ARG 108 - QE PHE 350 lone 4 90 - 5 - 5.2/3663=1 Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 2 out of 10 assignments used, quality = 0.70: QB TYR 52 + QE PHE 50 OK 46 87 - 53 - 2.1/60=20, 2.5/2071=12...(10) QB TYR 52 + QE PHE 350 OK 45 87 - 52 - 2.1/60=19, 2.5/2071=12...(10) HD3 ARG 78 - QE PHE 50 lone 3 99 - 3 - HD3 ARG 78 - QE PHE 350 lone 3 99 - 3 - HB3 TRP 72 - QE PHE 50 lone 2 100 - 2 - HB3 TRP 72 - QE PHE 350 lone 2 100 - 2 - HB2 ASP 37 - QE PHE 350 lone 1 68 - 1 - HB2 ASP 37 - QE PHE 50 lone 1 68 - 1 - QB PRO 40 - QE PHE 350 lone 1 57 - 1 - QB PRO 40 - QE PHE 50 lone 1 57 - 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 93 100 - 93 - 4.4=87, 1.8/261=17...(11) HB3 PHE 50 + QE PHE 350 OK 76 100 - 76 - 2020=16, 2019/2.2=15...(16) HD3 ARG 44 - QE PHE 350 OK 16 97 - 17 - 3.0/272=4, 274/2.2=3...(5) HD3 ARG 44 - QE PHE 50 OK 16 97 - 16 - 3.0/272=4, 274/2.2=3...(5) HG2 MET 83 - QE PHE 350 lone 3 76 - 4 - HG2 MET 83 - QE PHE 50 lone 3 76 - 4 - HB2 CYS 69 - QE PHE 350 lone 2 89 - 3 - HB2 CYS 69 - QE PHE 50 lone 2 89 - 3 - HB3 ASP 37 - QE PHE 350 lone 1 81 - 2 - HB3 ASP 37 - QE PHE 50 lone 1 81 - 2 - Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 0 out of 28 assignments used, low quality = 0.32: HB2 GLN 64 - QE PHE 350 OK 18 99 - 18 - 275/2.2=5, 1.8/265=3...(6) HB2 GLN 64 - QE PHE 50 OK 17 99 - 18 - 275/2.2=5, 1.8/265=3...(6) QB GLN 107 - QE PHE 50 lone 7 98 - 7 - 2.5/71=2, 4.7/3663=2, 275/2.2=1 HB VAL 119 - QE PHE 350 lone 7 83 - 8 - 275/2.2=2, 2.1/270=2 HB VAL 119 - QE PHE 50 lone 7 83 - 8 - 275/2.2=2, 2.1/270=2 QB GLN 107 - QE PHE 350 lone 6 98 - 6 - 2.5/71=2, 275/2.2=1, 4.7/3663=1 HB2 LEU 89 - QE PHE 350 lone 5 73 - 7 - 4.0/77=1, 3.1/271=1...(4) HB2 LEU 89 - QE PHE 50 lone 5 73 - 7 - 4.0/77=1, 3.1/271=1...(4) HG2 PRO 97 - QE PHE 350 lone 4 99 - 4 - 275/2.2=1 HG2 PRO 97 - QE PHE 50 lone 4 99 - 4 - 275/2.2=1 HB2 PRO 126 - QE PHE 350 lone 4 78 - 5 - ~82=3 HB2 PRO 126 - QE PHE 50 lone 4 78 - 5 - ~82=3 QG GLU 54 - QE PHE 350 lone 4 68 - 5 - 275/2.2=1, 2191/60=1, 2191/60=1 QG GLU 54 - QE PHE 50 lone 4 68 - 5 - 275/2.2=1, 2191/60=1, 2191/60=1 HG2 PRO 58 - QE PHE 350 lone 2 60 - 4 - HG2 PRO 58 - QE PHE 50 lone 2 60 - 4 - HG3 GLU 114 - QE PHE 50 lone 2 83 - 2 - HG3 GLU 114 - QE PHE 350 lone 2 83 - 2 - HB2 PRO 38 - QE PHE 350 lone 2 76 - 2 - HB2 PRO 38 - QE PHE 50 lone 2 76 - 2 - QG GLU 125 - QE PHE 350 lone 1 93 - 2 - QG GLU 125 - QE PHE 50 lone 1 93 - 2 - HG2 PRO 40 - QE PHE 350 lone 1 76 - 2 - HG2 PRO 40 - QE PHE 50 lone 1 76 - 2 - HG3 GLU 76 - QE PHE 350 lone 1 99 - 1 - HG3 GLU 76 - QE PHE 50 lone 1 99 - 1 - HG2 GLU 41 - QE PHE 350 lone 0 68 - 0 - HG2 GLU 41 - QE PHE 50 lone 0 68 - 0 - Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 6 out of 20 assignments used, quality = 0.84: HB2 LEU 68 + QE PHE 350 OK 33 95 - 35 - 3.1/269=9, ~2510=7...(7) HB2 LEU 68 + QE PHE 50 OK 33 95 - 35 - 3.1/269=9, ~2510=7...(7) QG GLU 53 + QE PHE 350 OK 27 100 - 27 - 4.4/797=7, 2090=6...(7) QG GLU 53 + QE PHE 50 OK 27 100 - 27 - 4.4/797=7, 2090=6...(7) HB3 GLN 64 + QE PHE 350 OK 18 98 - 18 - 1.8/264=6, ~275=3...(5) HB3 GLN 64 + QE PHE 50 OK 18 98 - 18 - 1.8/264=5, ~275=3...(5) QB GLU 67 - QE PHE 350 poor 10 63 - 16 - 2.5/8131=8, 4.0/77=4, 276/2.2=1 QB GLU 67 - QE PHE 50 poor 10 63 - 16 - 2.5/8131=7, 4.0/77=4, 276/2.2=1 HB2 GLU 60 - QE PHE 350 lone 5 73 - 7 - 3.0/8131=3, 276/2.2=1 HB2 GLU 60 - QE PHE 50 lone 5 73 - 6 - 3.0/8131=3, 276/2.2=1 HG3 MET 83 - QE PHE 350 lone 3 100 - 3 - HG3 MET 83 - QE PHE 50 lone 3 100 - 2 - QB GLN 71 - QE PHE 350 lone 2 98 - 2 - QB GLN 71 - QE PHE 50 lone 2 98 - 2 - QG GLU 90 - QE PHE 350 lone 2 97 - 2 - 4.4/76=1 QG GLU 90 - QE PHE 50 lone 2 97 - 2 - 4.4/76=1 HB2 LEU 118 - QE PHE 350 lone 1 60 - 2 - HB2 LEU 118 - QE PHE 50 lone 1 60 - 2 - QB GLU 85 - QE PHE 350 lone 1 65 - 1 - QB GLU 85 - QE PHE 50 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 = 0.59: QB ALA 61 + QE PHE 350 OK 36 96 - 37 - 1667=12, 2.1/71=9...(7) QB ALA 61 + QE PHE 50 OK 36 96 - 37 - 1667=12, 2.1/71=9...(7) HB3 PRO 112 - QE PHE 350 lone 9 100 - 9 - 277/2.2=3, 2.3/84=2, ~83=1 HB3 PRO 112 - QE PHE 50 lone 9 100 - 9 - 277/2.2=3, 2.3/84=2, ~83=1 QB ARG 46 - QE PHE 350 lone 4 85 - 5 - 277/2.2=1 QB ARG 46 - QE PHE 50 lone 4 85 - 5 - 277/2.2=1 HB3 PRO 109 - QE PHE 350 lone 3 85 - 4 - ~82=2 HB3 PRO 109 - QE PHE 50 lone 3 85 - 4 - ~82=2 HB2 ARG 74 - QE PHE 350 lone 2 90 - 2 - HB2 ARG 74 - QE PHE 50 lone 2 90 - 2 - HB2 LEU 93 - QE PHE 350 lone 1 71 - 2 - HB2 LEU 93 - QE PHE 50 lone 1 71 - 2 - HB3 ARG 103 - QE PHE 350 lone 1 97 - 1 - HB3 ARG 103 - QE PHE 50 lone 1 97 - 1 - HB3 GLU 113 - QE PHE 350 lone 1 95 - 1 - HB3 GLU 113 - QE PHE 50 lone 1 95 - 1 - HG LEU 118 - QE PHE 350 lone 1 60 - 1 - HG LEU 118 - QE PHE 50 lone 1 60 - 1 - HG LEU 122 - QE PHE 350 lone 1 60 - 1 - HG LEU 122 - QE PHE 50 lone 1 60 - 1 - HB2 ARG 124 - QE PHE 350 lone 0 99 - 0 - HB2 ARG 124 - QE PHE 50 lone 0 99 - 0 - Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 4 out of 14 assignments used, quality = 0.92: QB ALA 95 + QE PHE 350 OK 80 100 - 80 - 8164=46, 8165/2.2=43...(16) QB ALA 95 + QE PHE 50 OK 53 100 - 54 - 1723=21, 278/2.2=11...(16) QB ALA 43 + QE PHE 350 OK 10 99 - 11 - 278/2.2=2, 2012/4.4=1...(4) QB ALA 43 + QE PHE 50 OK 10 99 - 10 - 278/2.2=2, 2012/4.4=1...(4) HG LEU 45 - QE PHE 350 lone 8 100 - 8 - 4.9/78=2, 278/2.2=1 HG LEU 45 - QE PHE 50 lone 8 100 - 7 - 4.9/78=2, 278/2.2=1 QG ARG 48 - QE PHE 350 lone 7 100 - 7 - 278/2.2=2, 777/6.4=1...(4) QG ARG 48 - QE PHE 50 lone 7 100 - 7 - 278/2.2=2, 777/6.5=1...(4) QG ARG 66 - QE PHE 350 lone 3 71 - 4 - QG ARG 66 - QE PHE 50 lone 3 71 - 4 - HG2 LYS 80 - QE PHE 350 lone 2 99 - 2 - HG2 LYS 80 - QE PHE 50 lone 2 99 - 2 - ?HB3 LEU 73 - QE PHE 350 lone 0 46 - 1 - ?HB3 LEU 73 - QE PHE 50 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 = 0.36: QB ALA 55 - QE PHE 350 OK 16 98 - 16 - ~79=4, 247/60=2...(7) QB ALA 55 - QE PHE 50 OK 16 98 - 16 - ~79=4, 247/60=2...(7) QB ALA 102 - QE PHE 350 OK 10 100 - 10 - 2.9/78=4, 2.1/72=2, 1797/4.4=1 QB ALA 102 - QE PHE 50 lone 10 100 - 10 - 2.9/78=4, 2.1/72=2, 1797/4.4=1 QB ALA 42 - QE PHE 350 lone 4 100 - 4 - 1797/4.4=1, 4.6/267=1 QB ALA 42 - QE PHE 50 lone 4 100 - 4 - 1797/4.4=1, 4.6/267=1 HB3 LEU 118 - QE PHE 350 lone 1 73 - 2 - HB3 LEU 118 - QE PHE 50 lone 1 73 - 2 - ?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 = 0.89: QD1 LEU 68 + QE PHE 350 OK 55 100 - 55 - 2510/2.2=18, 2511=10...(15) QD1 LEU 68 + QE PHE 50 OK 55 100 - 55 - 2510/2.2=18, 2511=10...(15) ?HB3 LEU 73 + QE PHE 350 OK 26 100 - 26 - 279/2.2=8, 2013/4.4=5...(6) ?HB3 LEU 73 + QE PHE 50 OK 25 100 - 24 - 279/2.2=7, 2013/4.4=5...(8) Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 4 out of 10 assignments used, quality = 0.94: HG LEU 65 + QE PHE 350 OK 50 100 - 50 - 2.1/271=12, 2.1/272=11...(8) HG LEU 65 + QE PHE 50 OK 50 100 - 50 - 2.1/271=11, 2.1/272=11...(8) QD2 LEU 68 + QE PHE 350 OK 50 99 - 50 - 2.1/269=13, ~2510=12...(10) QD2 LEU 68 + QE PHE 50 OK 49 99 - 50 - 2.1/269=13, ~2510=12...(10) QG2 VAL 119 - QE PHE 350 OK 14 98 - 14 - 250/60=2, 250/60=2...(5) QG2 VAL 119 - QE PHE 50 OK 14 98 - 14 - 250/60=2, 250/60=2...(5) ?HB3 LEU 73 - QE PHE 350 lone 5 100 - 5 - ?HB3 LEU 73 - QE PHE 50 lone 5 100 - 5 - QD2 LEU 87 - QE PHE 350 lone 3 68 - 5 - 2.1/271=1 QD2 LEU 87 - QE PHE 50 lone 3 68 - 5 - 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 52 100 - 52 - 284/2.2=14, 2.1/272=11...(11) QD1 LEU 65 + QE PHE 50 OK 51 100 - 51 - 284/2.2=14, 2.1/272=11...(11) QD2 LEU 89 - QE PHE 350 lone 7 85 - 9 - 3.1/264=1, 284/2.2=1...(4) QD2 LEU 89 - QE PHE 50 lone 7 85 - 9 - 3.1/264=1, 284/2.2=1...(4) ?HB3 LEU 73 - QE PHE 350 lone 7 96 - 7 - 284/2.2=2, 8168/8164=1 ?HB3 LEU 73 - QE PHE 50 lone 7 96 - 7 - 284/2.2=2 QD1 LEU 87 - QE PHE 350 lone 6 89 - 7 - 1712/8164=1, 284/2.2=1 QD1 LEU 87 - QE PHE 50 lone 6 89 - 7 - 1712/8164=1, 284/2.2=1 QD1 LEU 84 - QE PHE 350 lone 5 89 - 6 - QD1 LEU 84 - QE PHE 50 lone 5 89 - 5 - QD2 LEU 45 - QE PHE 350 lone 5 65 - 7 - 4.7/78=2, 2.1/267=1 QD2 LEU 45 - QE PHE 50 lone 5 65 - 7 - 4.7/78=2, 2.1/267=1 Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 4 out of 6 assignments used, quality = 0.91: QD2 LEU 65 + QE PHE 350 OK 60 100 - 60 - 281/2.2=14, 2.1/271=12...(17) QD2 LEU 65 + QE PHE 50 OK 59 100 - 59 - 281/2.2=14, 2.1/271=12...(17) HG2 ARG 44 + QE PHE 350 OK 26 100 - 26 - 281/2.2=6, 2011/4.4=4...(9) HG2 ARG 44 + QE PHE 50 OK 26 100 - 26 - 281/2.2=6, 2011/4.4=4...(9) ?HB3 LEU 73 - QE PHE 350 poor 9 83 - 10 - 281/2.2=2, 2014/4.4=2...(5) ?HB3 LEU 73 - QE PHE 50 poor 9 83 - 10 - 281/2.2=2, 2014/4.4=2...(5) Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 2 out of 8 assignments used, quality = 0.92: HB2 PHE 50 + QD PHE 50 OK 81 81 - 100 - 2.4=100 HB2 PHE 50 + QD PHE 350 OK 57 81 - 70 - 1.8/274=12, 2022=8...(25) HB2 PHE 47 - QD PHE 350 lone 8 99 - 8 - 4.2/79=1 HB2 PHE 47 - QD PHE 50 lone 8 99 - 8 - 4.2/79=1 QD ARG 46 - QD PHE 350 lone 4 68 - 6 - 2.3/277=1 QD ARG 46 - QD PHE 50 lone 4 68 - 5 - 2.3/277=1 HD2 ARG 108 - QD PHE 50 lone 2 98 - 2 - HD2 ARG 108 - QD PHE 350 lone 2 98 - 2 - Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 2 out of 8 assignments used, quality = 0.96: HB3 PHE 50 + QD PHE 50 OK 89 89 - 100 - 2.4=100 HB3 PHE 50 + QD PHE 350 OK 62 89 - 70 - 1.8/273=11, 2019=9...(25) HD3 ARG 44 - QD PHE 350 OK 13 76 - 17 - 3.0/281=3, 81/2.4=2...(9) HD3 ARG 44 - QD PHE 50 OK 13 76 - 17 - 3.0/281=3, 81/2.4=2...(9) HB2 CYS 69 - QD PHE 50 lone 1 57 - 2 - HB2 CYS 69 - QD PHE 350 lone 1 57 - 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): 0 out of 30 assignments used, low quality = 0.45: HB2 GLN 64 - QD PHE 350 OK 26 100 - 26 - 264/2.2=6, 1.8/276=4...(8) HB2 GLN 64 - QD PHE 50 OK 25 100 - 26 - 264/2.2=6, 1.8/276=4...(8) HB VAL 119 - QD PHE 350 poor 10 93 - 11 - 4.4/79=3, 264/2.2=2...(4) HB VAL 119 - QD PHE 50 poor 10 93 - 10 - 4.4/79=3, 264/2.2=2...(4) QB GLN 107 - QD PHE 50 lone 8 92 - 8 - 264/2.2=2, ~2258=2...(4) QG GLU 54 - QD PHE 350 lone 7 83 - 9 - 4.3/79=5, 786/4.6=1, 264/2.2=1 QG GLU 54 - QD PHE 50 lone 7 83 - 9 - 4.3/79=5, 786/4.5=1, 264/2.2=1 QB GLN 107 - QD PHE 350 lone 7 92 - 7 - 264/2.2=2, ~71=1, ~2258=1 HB2 LEU 89 - QD PHE 350 lone 7 87 - 8 - 264/2.2=2, 3.0/83=2, 3.1/284=1 HB2 LEU 89 - QD PHE 50 lone 7 87 - 7 - 264/2.2=2, 3.0/83=2, 3.1/284=1 HG2 PRO 97 - QD PHE 350 lone 6 100 - 7 - 264/2.2=1 HG2 PRO 97 - QD PHE 50 lone 6 100 - 6 - 264/2.2=1, 786/4.5=1 HB2 PRO 126 - QD PHE 350 lone 5 63 - 8 - 2.3/82=5, 264/2.2=1, 4.5/83=1 HB2 PRO 126 - QD PHE 50 lone 5 63 - 7 - 2.3/82=5, 264/2.2=1, 4.5/83=1 HB2 PRO 38 - QD PHE 350 lone 3 89 - 3 - HB2 PRO 38 - QD PHE 50 lone 3 89 - 3 - HG3 GLU 114 - QD PHE 50 lone 3 93 - 3 - HG3 GLU 114 - QD PHE 350 lone 3 93 - 3 - HG3 GLU 67 - QD PHE 350 lone 3 57 - 5 - 2.5/276=2, ~265=1 HG3 GLU 67 - QD PHE 50 lone 3 57 - 5 - 2.5/276=2, ~265=1 HG2 PRO 58 - QD PHE 350 lone 2 76 - 3 - HG2 PRO 58 - QD PHE 50 lone 2 76 - 3 - HG2 PRO 40 - QD PHE 350 lone 2 89 - 2 - HG2 PRO 40 - QD PHE 50 lone 2 89 - 2 - QG GLU 125 - QD PHE 350 lone 2 83 - 2 - QG GLU 125 - QD PHE 50 lone 2 83 - 2 - HG3 GLU 76 - QD PHE 350 lone 1 100 - 1 - HG3 GLU 76 - QD PHE 50 lone 1 100 - 1 - HG3 GLU 85 - QD PHE 350 lone 1 71 - 1 - HG3 GLU 85 - QD PHE 50 lone 1 71 - 1 - Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 8 out of 26 assignments used, quality = 0.85: HB2 LEU 68 + QD PHE 350 OK 32 68 - 46 - 3.1/2510=15, 3.1/283=7...(12) HB2 LEU 68 + QD PHE 50 OK 31 68 - 46 - 3.1/2510=15, 3.1/283=7...(12) HB3 GLN 64 + QD PHE 350 OK 23 100 - 23 - 1.8/275=5, ~264=4...(7) HB3 GLN 64 + QD PHE 50 OK 22 100 - 22 - 1.8/275=5, ~264=3...(7) QG GLU 53 + QD PHE 350 OK 18 90 - 20 - 2090/2.2=8, 2089=6, 2091/4.6=3 QG GLU 53 + QD PHE 50 OK 18 90 - 20 - 2090/2.2=8, 2089=6, 2091/4.5=3 QB GLU 67 + QD PHE 350 OK 11 92 - 12 - ~8131=6, 265/2.2=2, 2464/2510=1 QB GLU 67 + QD PHE 50 OK 11 92 - 12 - ~8131=6, 265/2.2=2, 2464/2510=1 HB2 GLU 60 - QD PHE 350 lone 9 97 - 9 - 4.4/869=4, ~8131=2 HB2 GLU 60 - QD PHE 50 lone 9 97 - 9 - 4.4/869=4, ~8131=2 HG3 MET 83 - QD PHE 350 lone 4 95 - 4 - HG3 MET 83 - QD PHE 50 lone 4 95 - 4 - QB GLN 59 - QD PHE 350 lone 4 65 - 6 - 2.5/83=2 QB GLN 59 - QD PHE 50 lone 4 65 - 6 - 2.5/83=2 QB GLN 71 - QD PHE 350 lone 3 100 - 3 - QB GLN 71 - QD PHE 50 lone 3 100 - 2 - QB GLU 114 - QD PHE 50 lone 2 76 - 3 - QB GLU 114 - QD PHE 350 lone 2 76 - 3 - HB2 LEU 118 - QD PHE 350 lone 2 90 - 2 - HB2 LEU 118 - QD PHE 50 lone 2 90 - 2 - HG3 PRO 40 - QD PHE 350 lone 1 68 - 1 - QG GLU 90 - QD PHE 350 lone 1 100 - 1 - QG GLU 90 - QD PHE 50 lone 1 100 - 1 - HG3 PRO 40 - QD PHE 50 lone 1 68 - 1 - QB GLU 85 - QD PHE 350 lone 1 93 - 1 - QB GLU 85 - QD PHE 50 lone 1 93 - 1 - Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 4 out of 22 assignments used, quality = 0.78: QB ALA 61 + QD PHE 350 OK 44 96 - 46 - 1667/2.2=15, 1666=8...(8) QB ALA 61 + QD PHE 50 OK 44 96 - 46 - 1667/2.2=15, 1666=8...(8) HB3 PRO 112 + QD PHE 350 OK 16 100 - 16 - 266/2.2=3, 2.3/83=3...(6) HB3 PRO 112 + QD PHE 50 OK 16 100 - 16 - 266/2.2=3, 2.3/83=3...(6) QB ARG 46 - QD PHE 350 lone 8 85 - 9 - 2.5/83=2, 266/2.2=1, 2.1/278=1 QB ARG 46 - QD PHE 50 lone 8 85 - 9 - 2.5/83=2, 266/2.2=1, 2.1/278=1 HB3 PRO 109 - QD PHE 350 lone 5 85 - 6 - 2.3/82=4, 266/2.2=1 HB3 PRO 109 - QD PHE 50 lone 5 85 - 6 - 2.3/82=4, 266/2.2=1 HB2 LEU 93 - QD PHE 350 lone 3 71 - 5 - 4.0/80=3 HB2 LEU 93 - QD PHE 50 lone 3 71 - 5 - 4.0/80=2 HB2 ARG 74 - QD PHE 350 lone 2 90 - 3 - HB2 ARG 74 - QD PHE 50 lone 2 90 - 3 - HB3 GLU 113 - QD PHE 350 lone 1 95 - 1 - HB3 GLU 113 - QD PHE 50 lone 1 95 - 1 - HB3 ARG 103 - QD PHE 350 lone 1 97 - 1 - HB3 ARG 103 - QD PHE 50 lone 1 97 - 1 - HG LEU 118 - QD PHE 350 lone 1 60 - 1 - HG LEU 118 - QD PHE 50 lone 1 60 - 1 - HG LEU 122 - QD PHE 350 lone 1 60 - 1 - HG LEU 122 - QD PHE 50 lone 1 60 - 1 - HB2 ARG 124 - QD PHE 350 lone 1 99 - 1 - HB2 ARG 124 - QD PHE 50 lone 1 99 - 1 - Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 2 out of 14 assignments used, quality = 0.79: QB ALA 95 + QD PHE 350 OK 67 97 - 69 - 8165=45, 8164/2.2=26...(8) QB ALA 95 + QD PHE 50 OK 37 97 - 38 - 1722=10, 1723/2.2=10...(8) QB ALA 43 - QD PHE 350 lone 7 95 - 7 - 267/2.2=1 QB ALA 43 - QD PHE 50 lone 7 95 - 7 - 267/2.2=1 QG ARG 48 - QD PHE 350 lone 6 100 - 6 - 777/4.4=2, 4.3/79=1 QG ARG 48 - QD PHE 50 lone 6 100 - 6 - 777/4.5=1, 4.3/79=1 HG LEU 45 - QD PHE 350 lone 4 99 - 4 - HG LEU 45 - QD PHE 50 lone 4 99 - 4 - QG ARG 46 - QD PHE 350 lone 4 71 - 5 - 2.1/277=1 QG ARG 46 - QD PHE 50 lone 4 71 - 5 - 2.1/277=1 HG2 LYS 80 - QD PHE 350 lone 2 100 - 2 - HG2 LYS 80 - QD PHE 50 lone 2 100 - 1 - ?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 = 0.81: QD1 LEU 68 + QD PHE 350 OK 45 100 - 45 - 2510=15, 269/2.2=8...(12) QD1 LEU 68 + QD PHE 50 OK 45 100 - 45 - 2510=15, 269/2.2=8...(11) ?HB3 LEU 73 + QD PHE 350 OK 21 100 - 21 - 269/2.2=6, 2013/2.4=4...(5) ?HB3 LEU 73 + QD PHE 50 OK 20 100 - 20 - 269/2.2=5, 2013/2.4=4...(5) 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 - 55 - 2.1/284=10, 2403=10...(15) QD2 LEU 65 + QD PHE 50 OK 54 100 - 54 - 2.1/284=10, 2403=10...(15) HG2 ARG 44 + QD PHE 350 OK 23 100 - 23 - 2011/2.4=4, 2014/2.4=3...(9) HG2 ARG 44 + QD PHE 50 OK 23 100 - 23 - 2011/2.4=4, 2014/2.4=3...(9) ?HB3 LEU 73 - QD PHE 350 lone 8 83 - 9 - 272/2.2=2, 2014/2.4=2...(5) ?HB3 LEU 73 - QD PHE 50 lone 8 83 - 9 - 272/2.2=2, 2014/2.4=1...(5) Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 4 out of 10 assignments used, quality = 0.92: QD2 LEU 68 + QD PHE 350 OK 47 99 - 47 - 2.1/2510=15, ~269=6...(12) QD2 LEU 68 + QD PHE 50 OK 47 99 - 47 - 2.1/2510=15, ~269=6...(12) HG LEU 65 + QD PHE 350 OK 46 100 - 46 - 2.1/281=11, 2.1/284=11...(10) HG LEU 65 + QD PHE 50 OK 46 100 - 46 - 2.1/281=11, 2.1/284=11...(10) QG2 VAL 119 - QD PHE 350 lone 9 98 - 9 - 4.1/79=2, 2.1/275=2, 270/2.2=1 QG2 VAL 119 - QD PHE 50 lone 9 98 - 9 - 4.1/79=2, 2.1/275=2, 270/2.2=1 ?HB3 LEU 73 - QD PHE 350 lone 4 100 - 4 - ?HB3 LEU 73 - QD PHE 50 lone 4 100 - 4 - QD2 LEU 87 - QD PHE 350 lone 3 68 - 4 - 2.1/284=1 QD2 LEU 87 - QD PHE 50 lone 3 68 - 4 - 2.1/284=1 Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 2 out of 12 assignments used, quality = 0.82: QD1 LEU 65 + QD PHE 350 OK 58 100 - 58 - 2396=13, 2.1/281=12...(16) QD1 LEU 65 + QD PHE 50 OK 57 100 - 57 - 2396=13, 2.1/281=12...(16) ?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 6 85 - 7 - 271/2.2=1 QD2 LEU 89 - QD PHE 50 lone 6 85 - 7 - 271/2.2=1 QD1 LEU 87 - QD PHE 350 lone 5 89 - 6 - 1712/8165=1, 271/2.2=1 QD1 LEU 87 - QD PHE 50 lone 5 89 - 6 - 1712/8165=1, 271/2.2=1 QD1 LEU 84 - QD PHE 350 lone 4 89 - 4 - QD1 LEU 84 - QD PHE 50 lone 4 89 - 4 - QD2 LEU 45 - QD PHE 350 lone 4 65 - 6 - 2.1/278=1 QD2 LEU 45 - QD PHE 50 lone 4 65 - 6 - 2.1/278=1 Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 6 out of 10 assignments used, quality = 0.83: HA CYS 69 + HZ PHE 47 OK 47 98 - 48 - 3.0/86=11, ~91=8...(10) HA CYS 69 + HZ PHE 347 OK 47 98 - 48 - 3.0/86=11, ~91=8, ~311=7...(10) HD2 ARG 66 + HZ PHE 347 OK 14 87 - 16 - ~308=3, 2436/2.2=3...(6) HD2 ARG 66 + HZ PHE 47 OK 13 87 - 16 - ~308=3, 2436/2.2=3...(6) HB2 PHE 92 + HZ PHE 347 OK 11 100 - 11 - ~308=2, 1158/85=2...(5) HB2 PHE 92 + HZ PHE 47 OK 11 100 - 11 - ~308=2, 1158/85=2...(5) HE2 LYS 80 - HZ PHE 347 lone 1 68 - 1 - HE2 LYS 80 - HZ PHE 47 lone 1 68 - 1 - HB2 CYS 49 - HZ PHE 347 lone 1 68 - 1 - HB2 CYS 49 - 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 = 0.55: HG2 PRO 112 + HZ PHE 347 OK 33 100 - 33 - 300/3.8=13, 311/2.2=6...(6) HG2 PRO 112 + HZ PHE 47 OK 33 100 - 33 - 300/3.8=13, 311/2.2=6...(6) Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 4 out of 12 assignments used, quality = 0.73: HB3 LEU 87 + HZ PHE 347 OK 31 98 - 32 - 4.2/321=7, 1.8/290=6...(10) HB3 LEU 87 + HZ PHE 47 OK 31 98 - 31 - 4.2/321=7, 1.8/290=6...(10) QB GLN 91 + HZ PHE 347 OK 25 93 - 27 - 3.1/85=9, 2.5/295=6...(6) QB GLN 91 + HZ PHE 47 OK 25 93 - 27 - 3.1/85=9, 2.5/295=6...(6) HB3 ARG 108 - HZ PHE 347 lone 6 97 - 6 - ~92=2, 314/2.2=2 HB3 ARG 108 - HZ PHE 47 lone 6 97 - 6 - ~92=2, 314/2.2=2 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 = 0.91: HB VAL 88 + HZ PHE 347 OK 53 85 - 63 - 2.1/294=18, 3.0/88=16...(9) HB VAL 88 + HZ PHE 47 OK 53 85 - 63 - 2.1/294=18, 3.0/88=16...(9) HB2 LEU 87 + HZ PHE 347 OK 38 92 - 41 - 1.8/288=10, 4.2/321=9...(10) HB2 LEU 87 + HZ PHE 47 OK 37 92 - 41 - 1.8/288=10, 4.2/321=9...(10) QG GLU 99 - HZ PHE 347 lone 3 100 - 3 - HG3 GLU 60 - HZ PHE 347 lone 3 96 - 3 - QG GLU 99 - HZ PHE 47 lone 3 100 - 3 - HG3 GLU 60 - HZ PHE 47 lone 3 96 - 3 - HG2 GLU 41 - HZ PHE 347 lone 1 68 - 1 - HG2 GLU 41 - HZ PHE 47 lone 1 68 - 1 - Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.17 A): 4 out of 6 assignments used, quality = 0.90: QD2 LEU 65 + HZ PHE 347 OK 58 100 - 58 - 319/2.2=15, 2404/3.8=14...(14) QD2 LEU 65 + HZ PHE 47 OK 58 100 - 58 - 319/2.2=15, 2404/3.8=14...(15) HG2 ARG 44 + HZ PHE 347 OK 25 100 - 25 - 319/2.2=5, 3.8/648=4...(9) HG2 ARG 44 + HZ PHE 47 OK 25 100 - 25 - 319/2.2=5, 3.8/648=4...(9) ?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): 6 out of 12 assignments used, quality = 0.92: QD1 LEU 65 + HZ PHE 347 OK 53 98 - 54 - 2.1/291=12, 2398/3.8=11...(11) QD1 LEU 65 + HZ PHE 47 OK 53 98 - 54 - 2.1/291=12, 2398/3.8=11...(11) QD1 LEU 87 + HZ PHE 347 OK 27 76 - 36 - 3.1/288=8, 3.1/290=6...(10) QD1 LEU 87 + HZ PHE 47 OK 27 76 - 35 - 3.1/288=8, 3.1/290=6...(10) QD1 LEU 84 + HZ PHE 347 OK 19 76 - 26 - 8319/3.8=9, 318/2.2=3...(6) QD1 LEU 84 + HZ PHE 47 OK 19 76 - 25 - 8319/3.8=9, 318/2.2=3...(6) ?HB3 LEU 73 - HZ PHE 347 lone 7 96 - 7 - 318/2.2=2, 304/3.8=1 ?HB3 LEU 73 - HZ PHE 47 lone 7 96 - 7 - 318/2.2=2, 304/3.8=1 QD2 LEU 89 - HZ PHE 347 lone 6 71 - 9 - 3.1/295=2, 318/2.2=1, ~315=1 QD2 LEU 89 - HZ PHE 47 lone 6 71 - 8 - 3.1/295=2, 318/2.2=1, ~315=1 HG LEU 73 - HZ PHE 347 lone 6 60 - 10 - 2.1/1786=2, ~1926=1...(4) HG LEU 73 - HZ PHE 47 lone 6 60 - 10 - 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 46 76 - 61 - 2.1/294=16, 3.2/88=14...(11) QG1 VAL 88 + HZ PHE 47 OK 46 76 - 61 - 2.1/294=16, 3.2/88=13...(11) QD1 LEU 93 - HZ PHE 347 lone 5 100 - 5 - 3297/3.8=1 QD1 LEU 93 - HZ PHE 47 lone 4 100 - 4 - 3297/3.8=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 QG1 VAL 77 - HZ PHE 347 lone 3 65 - 4 - QG1 VAL 77 - HZ PHE 47 lone 3 65 - 4 - 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 347 lone 2 100 - 2 - QD1 LEU 118 - HZ PHE 47 lone 2 100 - 2 - HB3 LEU 96 - HZ PHE 347 lone 2 97 - 2 - HB3 LEU 96 - HZ PHE 47 lone 2 97 - 2 - Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.78: QG2 VAL 88 + HZ PHE 347 OK 54 92 - 58 - 3.2/88=13, 2.1/293=13...(11) QG2 VAL 88 + HZ PHE 47 OK 53 92 - 58 - 3.2/88=13, 2.1/293=13...(11) ?HB3 LEU 73 - HZ PHE 347 lone 3 99 - 3 - ?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): 0 out of 10 assignments used, low quality = 0.29: HG3 GLN 91 - HZ PHE 347 OK 16 63 - 26 - 5.1/85=8, 2.5/288=8...(5) HG3 GLN 91 - HZ PHE 47 OK 16 63 - 25 - 5.1/85=8, 2.5/288=8...(5) HB3 LEU 62 - HZ PHE 47 lone 8 99 - 8 - ~2310=2, 8197/8203=1, 8294/291=1 HB3 LEU 62 - HZ PHE 347 lone 8 99 - 8 - ~2310=2, 8197/8203=1, 8294/291=1 HB3 LEU 89 - HZ PHE 347 lone 5 68 - 7 - ~93=1 HB3 LEU 89 - HZ PHE 47 lone 5 68 - 7 - ~93=1 QG2 THR 56 - HZ PHE 347 lone 2 73 - 3 - 1771/2.2=2 QG2 THR 56 - HZ PHE 47 lone 2 73 - 3 - 1771/2.2=2 ?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): 7 out of 24 assignments used, quality = 0.85: HG LEU 87 + HZ PHE 347 OK 33 99 - 33 - 3.0/288=7, 3.0/290=5...(10) HG LEU 87 + HZ PHE 47 OK 32 99 - 32 - 3.0/288=7, 3.0/290=5...(10) HG3 PRO 112 + HZ PHE 347 OK 24 83 - 29 - 1.8/286=16, ~311=5...(5) HG3 PRO 112 + HZ PHE 47 OK 23 83 - 28 - 1.8/286=16, ~311=5...(5) HG LEU 86 + HZ PHE 347 OK 20 100 - 20 - 3075=3, 2.1/3077=2...(10) HG LEU 86 + HZ PHE 47 OK 20 100 - 20 - 3075=3, 2.1/3077=2...(10) QB ARG 48 + HZ PHE 347 OK 11 85 - 13 - 1994/2.2=4, 4.0/1346=3...(4) QB ARG 48 - HZ PHE 47 poor 10 85 - 11 - 1994/2.2=3, 4.0/1346=3...(4) HG LEU 84 - HZ PHE 347 lone 9 89 - 10 - 2.1/292=3, 2.5/3009=2, ~318=1 HG LEU 84 - HZ PHE 47 lone 9 89 - 10 - 2.1/292=3, 2.5/3009=2, ~318=1 HB ILE 100 - HZ PHE 347 lone 8 95 - 8 - 3495/2.2=2, ~1674=1 HB ILE 100 - HZ PHE 47 lone 8 95 - 8 - 3495/2.2=2, ~1674=1 HB3 ARG 74 - HZ PHE 347 lone 2 100 - 2 - HB3 ARG 74 - HZ PHE 47 lone 2 100 - 2 - QE MET 83 - HZ PHE 347 lone 2 63 - 3 - QE MET 83 - HZ PHE 47 lone 2 63 - 3 - HG2 ARG 123 - HZ PHE 347 lone 1 83 - 1 - HG2 ARG 123 - HZ PHE 47 lone 1 83 - 1 - HB3 ARG 124 - HZ PHE 347 lone 1 100 - 1 - HB3 ARG 124 - HZ PHE 47 lone 1 100 - 1 - HB3 GLU 41 - HZ PHE 47 lone 1 99 - 1 - HB3 GLU 41 - HZ PHE 347 lone 1 99 - 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 - 1.8/1969=11, 1972=10...(23) HD2 ARG 108 - QD PHE 347 OK 14 98 - 14 - 3657/2.2=5, 3655/4.7=3...(4) HD2 ARG 108 - QD PHE 47 OK 14 98 - 14 - 3657/2.2=4, 3655/4.4=3...(4) HB2 PHE 50 - QD PHE 347 poor 9 81 - 11 - HB2 PHE 50 - QD PHE 47 poor 9 81 - 11 - QD ARG 46 - QD PHE 47 lone 4 68 - 7 - 59/3.7=1 QD ARG 46 - QD PHE 347 lone 4 68 - 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=12, 1969=11...(23) HD3 ARG 66 - QD PHE 347 OK 22 97 - 23 - 2.5/307=7, 308/2.2=2...(9) HD3 ARG 66 - QD PHE 47 OK 22 97 - 23 - 2.5/307=7, 308/2.2=2...(9) HB3 PHE 92 - QD PHE 347 OK 10 100 - 10 - 308/2.2=2, 1969=1 HB3 PHE 92 - QD PHE 47 OK 10 100 - 10 - 308/2.2=2, 1969=1 HD2 ARG 78 - QD PHE 347 poor 10 93 - 10 - ~1976=3, 1.8/299=3 HD2 ARG 78 - QD PHE 47 poor 10 93 - 10 - ~1976=3, 1.8/299=3 Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A): 0 out of 8 assignments used, low quality = 0.38: HB2 ASP 120 - QD PHE 47 OK 22 99 - 22 - 310/2.2=9, 8245/4.4=6...(6) HB2 ASP 120 - QD PHE 347 OK 21 99 - 22 - 310/2.2=9, 8245/4.7=6...(6) HD3 ARG 78 - QD PHE 347 lone 6 68 - 9 - 1976/2.4=4, 1.8/298=2 HD3 ARG 78 - QD PHE 47 lone 6 68 - 9 - 1976/2.4=4, 1.8/298=2 QB TYR 52 - QD PHE 347 lone 5 93 - 5 - 310/2.2=2, 1976/2.4=2 QB TYR 52 - QD PHE 47 lone 5 93 - 5 - 310/2.2=2, 1976/2.4=2 HB2 ASP 37 - QD PHE 347 lone 5 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 = 0.59: HG2 PRO 112 + QD PHE 347 OK 36 100 - 36 - 286/3.8=13, 311/2.2=6...(8) HG2 PRO 112 + QD PHE 47 OK 36 100 - 36 - 286/3.8=13, 311/2.2=6...(8) Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 2 out of 20 assignments used, quality = 0.83: HB2 LEU 68 + QD PHE 47 OK 58 99 - 59 - 3.1/306=12, 1.8/2523=11...(16) HB2 LEU 68 + QD PHE 347 OK 58 99 - 58 - 3.1/306=12, 1.8/2523=11...(16) HB VAL 77 - QD PHE 347 lone 6 76 - 7 - 2.1/2761=2, ~1734=1, 3.0/101=1 HB VAL 77 - QD PHE 47 lone 6 76 - 7 - 2.1/2761=2, ~1734=1, 3.0/101=1 HG3 MET 83 - QD PHE 347 lone 4 85 - 5 - HG3 MET 83 - QD PHE 47 lone 4 85 - 5 - HB3 GLN 64 - QD PHE 347 lone 3 63 - 4 - 4.3/96=2 HB3 GLN 64 - QD PHE 47 lone 3 63 - 4 - 4.3/96=2 QB GLN 71 - QD PHE 347 lone 2 63 - 3 - QB GLN 71 - QD PHE 47 lone 2 63 - 3 - HG3 PRO 58 - QD PHE 347 lone 1 65 - 2 - HG3 PRO 58 - QD PHE 47 lone 1 65 - 2 - QG GLU 53 - QD PHE 347 lone 1 90 - 1 - QG GLU 53 - QD PHE 47 lone 1 90 - 1 - QG GLU 90 - QD PHE 47 lone 1 60 - 2 - ~3205=1 QG GLU 90 - QD PHE 347 lone 1 60 - 1 - ~3205=1 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): 2 out of 10 assignments used, quality = 0.92: HB3 LEU 65 + QD PHE 347 OK 71 97 - 73 - 3.1/2404=16, 3.1/2398=14...(24) HB3 LEU 65 + QD PHE 47 OK 71 97 - 73 - 3.1/2404=16, 3.1/2398=14...(24) HB3 LEU 86 - QD PHE 347 OK 15 100 - 15 - 315/2.2=4, 3071/3.8=2...(5) HB3 LEU 86 - QD PHE 47 OK 15 100 - 15 - 315/2.2=4, 3071/3.8=2...(5) HB3 LEU 89 - QD PHE 347 OK 14 99 - 14 - 315/2.2=3, 3.0/102=2...(4) HB3 LEU 89 - QD PHE 47 OK 14 99 - 14 - 315/2.2=3, 3.0/102=2...(4) HB3 LEU 62 - QD PHE 47 lone 7 71 - 9 - ~2310=2, 3.0/103=1, 315/2.2=1 HB3 LEU 62 - QD PHE 347 lone 6 71 - 9 - ~2310=2, 3.0/103=1, 315/2.2=1 ?HB3 LEU 73 - QD PHE 347 lone 2 84 - 2 - ?HB3 LEU 73 - QD PHE 47 lone 2 84 - 2 - Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 4 out of 6 assignments used, quality = 0.95: QD2 LEU 65 + QD PHE 347 OK 71 100 - 71 - 2404=21, 2.1/2398=12...(23) QD2 LEU 65 + QD PHE 47 OK 71 100 - 71 - 2404=21, 2.1/2398=12...(23) HG2 ARG 44 + QD PHE 347 OK 19 100 - 19 - 3.0/1837=6, 319/2.2=4...(6) HG2 ARG 44 + QD PHE 47 OK 19 100 - 19 - 3.0/1837=6, 319/2.2=4...(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 = 0.94: QD1 LEU 65 + QD PHE 347 OK 75 100 - 76 - 2398=19, 2.1/2404=18...(21) QD1 LEU 65 + QD PHE 47 OK 75 100 - 75 - 2398=19, 2.1/2404=18...(21) QD1 LEU 84 - QD PHE 347 OK 28 89 - 32 - 8319=17, 8314/300=3...(6) QD1 LEU 84 - QD PHE 47 OK 28 89 - 32 - 8319=17, 8314/300=3...(6) QD1 LEU 87 - QD PHE 347 OK 15 89 - 17 - 8274/3.8=4, 318/2.2=3...(4) QD1 LEU 87 - QD PHE 47 OK 15 89 - 16 - 8274/3.8=4, 318/2.2=3...(4) QD2 LEU 89 - QD PHE 347 poor 9 85 - 10 - 3.1/302=2, 3.9/102=2...(4) QD2 LEU 89 - QD PHE 47 poor 9 85 - 10 - 3.1/302=2, 3.9/102=2...(4) ?HB3 LEU 73 - QD PHE 347 lone 8 96 - 8 - 318/2.2=2, 292/3.8=1 ?HB3 LEU 73 - QD PHE 47 lone 8 96 - 8 - 318/2.2=2, 292/3.8=1 QD2 LEU 45 - QD PHE 347 lone 4 65 - 6 - 1954/4.7=3, 4.0/103=1 QD2 LEU 45 - QD PHE 47 lone 4 65 - 5 - 1954/4.4=3, 4.0/103=1 Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 4 out of 8 assignments used, quality = 0.99: QD2 LEU 68 + QD PHE 47 OK 69 100 - 69 - 2.1/306=15, 2530=13...(18) QD2 LEU 68 + QD PHE 347 OK 68 100 - 68 - 2.1/306=15, 2530=12...(18) HG LEU 65 + QD PHE 347 OK 64 98 - 65 - 2.1/2404=17, 2.1/2398=14...(19) HG LEU 65 + QD PHE 47 OK 64 98 - 65 - 2.1/2404=16, 2.1/2398=14...(19) ?HB3 LEU 73 - QD PHE 347 OK 12 100 - 12 - 317/2.2=2, 1933/8319=1 ?HB3 LEU 73 - QD PHE 47 OK 12 100 - 12 - 317/2.2=2, 1933/8319=1 QG2 VAL 119 - QD PHE 347 lone 8 92 - 8 - 4.1/322=1, 3978/4.5=1 QG2 VAL 119 - QD PHE 47 lone 8 92 - 8 - 4.1/322=1, 3978/4.6=1 Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 2 out of 6 assignments used, quality = 0.75: QD1 LEU 68 + QD PHE 47 OK 51 78 - 65 - 2.1/2530=11, 3.1/301=10...(21) QD1 LEU 68 + QD PHE 347 OK 50 78 - 64 - 2.1/2530=11, 3.1/301=10...(21) ?HB3 LEU 73 - QD PHE 347 lone 3 100 - 3 - ?HB3 LEU 73 - QD PHE 47 lone 3 100 - 3 - QG1 VAL 119 - QD PHE 347 lone 3 71 - 4 - 4.1/322=1 QG1 VAL 119 - QD PHE 47 lone 3 71 - 4 - 4.1/322=1 Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 6 out of 12 assignments used, quality = 0.67: QG ARG 66 + QD PHE 347 OK 27 93 - 29 - 1974/3.7=3, 2.5/298=3...(15) QG ARG 66 + QD PHE 47 OK 27 93 - 29 - 1974/3.7=3, 2.5/298=3...(15) HG12 ILE 100 + QD PHE 347 OK 12 100 - 12 - 3492/2.2=2, 1974/3.7=2 HG12 ILE 100 + QD PHE 47 OK 12 100 - 12 - 3492/2.2=2, 1974/3.7=2 HB3 LEU 122 + QD PHE 347 OK 11 99 - 11 - 1974/3.7=4, ~92=1...(4) HB3 LEU 122 + QD PHE 47 OK 11 99 - 11 - 1974/3.7=4, ~92=1...(4) QG ARG 74 - QD PHE 347 lone 3 98 - 3 - QG ARG 74 - QD PHE 47 lone 3 98 - 3 - QB ALA 63 - QD PHE 347 lone 1 63 - 1 - QB ALA 63 - QD PHE 47 lone 1 63 - 1 - ?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 = 0.94: HB3 PHE 47 + QE PHE 47 OK 83 83 - 100 - 4.4=100 HB3 PHE 47 + QE PHE 347 OK 53 83 - 65 - 2.4/100=15, 298/2.2=12...(11) HD3 ARG 66 + QE PHE 347 OK 25 89 - 28 - ~307=6, 298/2.2=4...(11) HD3 ARG 66 - QE PHE 47 OK 24 89 - 28 - ~307=6, 298/2.2=4...(11) HB3 PHE 92 - QE PHE 347 OK 20 100 - 20 - 4.1/425=4, 4.6/441=4...(5) HB3 PHE 92 - QE PHE 47 OK 20 100 - 20 - 4.1/425=4, 4.6/441=4...(5) HD2 ARG 78 - QE PHE 347 lone 9 99 - 9 - ~299=2, 298/2.2=2 HD2 ARG 78 - QE PHE 47 lone 9 99 - 9 - ~299=2, 298/2.2=2 HE2 LYS 80 - QE PHE 347 lone 2 68 - 3 - HE2 LYS 80 - QE PHE 47 lone 2 68 - 3 - HB2 CYS 49 - QE PHE 347 lone 1 68 - 1 - HB2 CYS 49 - QE PHE 47 lone 1 68 - 1 - 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=11...(4) HB2 PHE 47 + QE PHE 347 OK 59 93 - 63 - 2.4/100=15, 297/2.2=14...(11) HD2 ARG 108 - QE PHE 347 OK 20 90 - 23 - 3657=8, 1.8/3654=3...(6) HD2 ARG 108 - QE PHE 47 OK 20 90 - 22 - 3657=8, 1.8/3654=3...(6) HB2 PHE 50 - QE PHE 347 lone 6 63 - 10 - 1.8/312=2, 297/2.2=2 HB2 PHE 50 - QE PHE 47 lone 6 63 - 9 - 297/2.2=2, 1.8/312=2 Peak 310 from c13ar.peaks (2.81, 7.37, 131.27 ppm; 4.49 A): 0 out of 6 assignments used, low quality = 0.29: HB2 ASP 120 - QE PHE 347 OK 16 99 - 16 - 299/2.2=11, 4.3/98=1, 299/100=1 HB2 ASP 120 - QE PHE 47 OK 15 99 - 16 - 299/2.2=11, 4.3/98=1, 299/99=1 HB2 ASP 37 - QE PHE 347 lone 4 85 - 4 - 299/2.2=2 HB2 ASP 37 - QE PHE 47 lone 3 85 - 4 - 299/2.2=2 QB TYR 52 - QE PHE 347 lone 3 65 - 5 - 299/2.2=2 QB TYR 52 - QE PHE 47 lone 3 65 - 5 - 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 41 93 - 44 - 1.8/312=9, 2542/2.2=9...(10) HB3 CYS 69 + QE PHE 47 OK 41 93 - 44 - 1.8/312=9, 2542/2.2=8...(9) HG2 PRO 112 + QE PHE 347 OK 34 93 - 36 - 286/2.2=11, 300/2.2=11...(8) HG2 PRO 112 + QE PHE 47 OK 34 93 - 36 - 300/2.2=11, 286/2.2=11...(8) HG2 GLN 59 - QE PHE 347 lone 2 83 - 3 - HG2 GLN 59 - QE PHE 47 lone 2 83 - 3 - Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 4 out of 10 assignments used, quality = 0.85: HB2 CYS 69 + QE PHE 347 OK 47 100 - 47 - 1.8/311=10, 2547/2.2=10...(10) HB2 CYS 69 + QE PHE 47 OK 47 100 - 47 - 1.8/311=10, 2547/2.2=10...(10) HD3 ARG 44 + QE PHE 347 OK 28 98 - 28 - ~1837=8, 3.0/319=4...(9) HD3 ARG 44 + QE PHE 47 OK 28 98 - 28 - ~1837=7, 3.0/319=4...(9) HB3 PHE 50 - QE PHE 347 lone 7 92 - 8 - 2011/319=1, ~297=1 HB3 PHE 50 - QE PHE 47 lone 7 92 - 8 - 2011/319=1, ~297=1 HG2 MET 83 - QE PHE 347 lone 6 100 - 6 - HG2 MET 83 - QE PHE 47 lone 6 100 - 6 - HB2 PRO 97 - QE PHE 347 lone 4 89 - 4 - HB2 PRO 97 - QE PHE 47 lone 4 89 - 4 - Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 4 out of 26 assignments used, quality = 0.64: HB3 PRO 112 + QE PHE 347 OK 30 100 - 30 - ~286=9, ~300=9...(6) HB3 PRO 112 + QE PHE 47 OK 30 100 - 30 - ~300=9, ~286=9...(6) QB ALA 61 + QE PHE 47 OK 14 87 - 16 - 1668=5, 2.1/92=3, 1597/319=1 QB ALA 61 + QE PHE 347 OK 14 87 - 16 - 1668=5, 2.1/92=3, 1597/319=1 HB3 ARG 103 - QE PHE 347 lone 9 100 - 9 - 3566=2, 4.3/98=1, 1.8/3568=1 HB3 ARG 103 - QE PHE 47 lone 8 100 - 8 - 3566=1, 4.3/98=1 HB2 LEU 93 - QE PHE 347 lone 8 85 - 9 - 4.0/441=3, 2.9/95=1 HB2 LEU 93 - QE PHE 47 lone 7 85 - 9 - 4.0/441=3, 2.9/95=1 HG LEU 122 - QE PHE 347 lone 7 76 - 9 - 2.1/3994=2, 4.3/92=2, ~307=2 HG LEU 122 - QE PHE 47 lone 7 76 - 9 - 2.1/3994=2, 4.3/92=2, ~307=2 QB ARG 46 - QE PHE 47 lone 6 95 - 7 - 677/6.5=2 QB ARG 46 - QE PHE 347 lone 5 95 - 5 - 677/6.5=1 HB2 ARG 74 - QE PHE 347 lone 4 97 - 4 - 3.0/2671=1 HB2 ARG 74 - QE PHE 47 lone 4 97 - 4 - 3.0/2671=1 HB3 GLU 113 - QE PHE 347 lone 2 99 - 3 - HB3 GLU 113 - QE PHE 47 lone 2 99 - 3 - HG LEU 118 - QE PHE 347 lone 2 76 - 3 - HG LEU 118 - QE PHE 47 lone 2 76 - 3 - HB3 PRO 109 - QE PHE 347 lone 1 71 - 2 - HB3 PRO 109 - QE PHE 47 lone 1 71 - 2 - HB2 ARG 124 - QE PHE 347 lone 1 93 - 1 - HB2 ARG 124 - QE PHE 47 lone 1 93 - 1 - HB3 GLU 125 - QE PHE 347 lone 1 73 - 1 - HB3 GLU 125 - QE PHE 47 lone 1 73 - 1 - HB3 GLU 81 - QE PHE 347 lone 0 63 - 1 - HB3 GLU 81 - QE PHE 47 lone 0 63 - 1 - Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 4 out of 14 assignments used, quality = 0.75: QB GLN 91 + QE PHE 347 OK 32 100 - 32 - 288/2.2=6, ~85=6...(9) QB GLN 91 + QE PHE 47 OK 31 100 - 32 - 288/2.2=6, ~85=6...(9) HB3 LEU 87 + QE PHE 347 OK 28 100 - 28 - 288/2.2=8, ~290=4...(9) HB3 LEU 87 + QE PHE 47 OK 27 100 - 27 - 288/2.2=8, ~290=4...(9) HB3 ARG 108 - QE PHE 347 poor 9 73 - 13 - 3.0/92=4, 3.9/3657=4...(4) HB3 ARG 108 - QE PHE 47 poor 9 73 - 13 - 3.0/92=4, 3.9/3657=4...(4) HB3 MET 83 - QE PHE 347 lone 3 78 - 4 - HB3 MET 83 - QE PHE 47 lone 3 78 - 4 - HB2 ARG 78 - QE PHE 347 lone 2 89 - 2 - HB2 ARG 78 - QE PHE 47 lone 2 89 - 2 - QG ARG 124 - QE PHE 347 lone 1 99 - 1 - QG ARG 124 - QE PHE 47 lone 1 99 - 1 - ?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 = 0.94: HB3 LEU 65 + QE PHE 347 OK 67 97 - 69 - 3.1/319=11, 302/2.2=10...(19) HB3 LEU 65 + QE PHE 47 OK 67 97 - 69 - 3.1/319=11, 302/2.2=10...(19) HB3 LEU 86 + QE PHE 347 OK 23 100 - 23 - 3071/2.2=3, 302/2.2=2...(13) HB3 LEU 86 + QE PHE 47 OK 23 100 - 23 - 3071/2.2=3, 302/2.2=2...(13) HB3 LEU 89 - QE PHE 347 OK 16 99 - 16 - 4.3/402=2, 3.0/93=2...(6) HB3 LEU 89 - QE PHE 47 OK 16 99 - 16 - 4.3/402=2, 3.0/93=2...(6) HB3 LEU 62 - QE PHE 47 lone 6 71 - 9 - 3.1/2310=2 HB3 LEU 62 - QE PHE 347 lone 6 71 - 8 - 3.1/2310=2 ?HB3 LEU 73 - QE PHE 347 lone 2 84 - 2 - ?HB3 LEU 73 - QE PHE 47 lone 2 84 - 2 - Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 2 out of 6 assignments used, quality = 0.89: QG2 VAL 88 + QE PHE 347 OK 66 97 - 68 - 8237/2.2=18, 3.2/95=12...(16) QG2 VAL 88 + QE PHE 47 OK 66 97 - 68 - 8237/2.2=18, 3.2/95=12...(16) ?HB3 LEU 73 - QE PHE 347 lone 6 99 - 6 - ?HB3 LEU 73 - QE PHE 47 lone 6 99 - 6 - QG1 VAL 119 - QE PHE 347 lone 5 99 - 5 - QG1 VAL 119 - QE PHE 47 lone 5 99 - 5 - 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 47 OK 56 95 - 60 - 2530/2.2=11, ~306=9...(17) QD2 LEU 68 + QE PHE 347 OK 56 95 - 59 - 2530/2.2=10, ~306=9...(17) HG LEU 65 + QE PHE 347 OK 51 78 - 65 - 2.1/319=13, ~2404=10...(15) HG LEU 65 + QE PHE 47 OK 51 78 - 65 - 2.1/319=13, ~2404=10...(15) ?HB3 LEU 73 - QE PHE 347 OK 12 100 - 12 - 305/2.2=2 ?HB3 LEU 73 - QE PHE 47 OK 12 100 - 12 - 305/2.2=2 QD1 LEU 93 - QE PHE 347 lone 8 81 - 9 - 4.8/441=3, 3.1/313=1, 3297/2.2=1 QD1 LEU 93 - QE PHE 47 lone 7 81 - 9 - 4.8/441=2, 3.1/313=1, 3297/2.2=1 QG2 VAL 119 - QE PHE 347 lone 4 63 - 6 - QG2 VAL 119 - QE PHE 47 lone 3 63 - 6 - 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): 3 out of 12 assignments used, quality = 0.94: QD1 LEU 65 + QE PHE 347 OK 71 98 - 72 - 2398/2.2=14, 2.1/319=14...(16) QD1 LEU 65 + QE PHE 47 OK 71 98 - 72 - 2398/2.2=14, 2.1/319=14...(16) QD1 LEU 87 + QE PHE 347 OK 25 76 - 33 - 3.1/314=5, 8274/2.2=5...(11) QD1 LEU 87 - QE PHE 47 OK 25 76 - 33 - 3.1/314=5, 8274/2.2=4...(11) QD1 LEU 84 - QE PHE 347 OK 20 76 - 26 - 8319/2.2=12, 292/2.2=3...(4) QD1 LEU 84 - QE PHE 47 OK 20 76 - 26 - 8319/2.2=12, 292/2.2=3...(4) QD2 LEU 89 - QE PHE 347 OK 10 71 - 14 - 3.1/315=2, 4.8/402=2...(6) QD2 LEU 89 - QE PHE 47 OK 10 71 - 14 - 3.1/315=2, 4.8/402=2...(6) ?HB3 LEU 73 - QE PHE 347 lone 10 96 - 10 - 304/2.2=1, 292/2.2=1 ?HB3 LEU 73 - QE PHE 47 lone 9 96 - 10 - 304/2.2=1, 292/2.2=1 HG LEU 73 - QE PHE 347 poor 8 60 - 13 - 2.1/1926=2, 2.1/1787=1...(4) HG LEU 73 - QE PHE 47 poor 8 60 - 13 - 2.1/1926=2, 2.1/1787=1...(4) 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 69 100 - 69 - 2404/2.2=16, 2405=11...(18) QD2 LEU 65 + QE PHE 47 OK 68 100 - 69 - 2404/2.2=16, 2405=11...(18) HG2 ARG 44 + QE PHE 347 OK 24 100 - 24 - ~1837=5, 291/2.2=4...(7) HG2 ARG 44 + QE PHE 47 OK 23 100 - 23 - ~1837=5, 291/2.2=4...(7) ?HB3 LEU 73 - QE PHE 347 lone 2 83 - 3 - ?HB3 LEU 73 - QE PHE 47 lone 2 83 - 3 - Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 2 out of 8 assignments used, quality = 0.85: H HIS 51 + HD2 HIS 51 OK 69 100 - 69 - 5.7=46, 782/4.0=17...(8) H HIS 51 + HD2 HIS 351 OK 53 100 - 53 - 782/4.0=13, 784/4.0=12...(10) H THR 56 - HD2 HIS 51 lone 8 100 - 8 - 3.0/67=3, 814/2089=1, 814/2089=1 H THR 56 - HD2 HIS 351 lone 8 100 - 8 - 3.0/67=3, 814/2089=1, 814/2089=1 H ALA 63 - HD2 HIS 351 lone 6 99 - 6 - H ALA 63 - HD2 HIS 51 lone 6 99 - 6 - H GLU 90 - HD2 HIS 351 lone 1 65 - 2 - H GLU 90 - HD2 HIS 51 lone 1 65 - 2 - Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 2 out of 4 assignments used, quality = 0.90: H VAL 88 + HZ PHE 347 OK 68 99 - 68 - 3.0/88=19, 4.0/294=15...(14) H VAL 88 + HZ PHE 47 OK 68 99 - 68 - 3.0/88=19, 4.0/294=15...(14) H GLU 113 - HZ PHE 347 lone 5 73 - 7 - 3.5/87=4 H GLU 113 - HZ PHE 47 lone 5 73 - 7 - 3.5/87=3 Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.96: H ARG 48 + QD PHE 47 OK 87 87 - 100 - 4.4=100 H ARG 48 + QD PHE 347 OK 66 87 - 76 - 137=16, 3.6/1973=14...(15) H ASP 120 - QD PHE 347 OK 18 100 - 18 - 4.1/299=9, 4.6/97=3, 132/4.5=2 H ASP 120 - QD PHE 47 OK 18 100 - 18 - 4.1/299=9, 4.6/97=3, 132/4.6=2 H ALA 55 - QD PHE 347 lone 4 95 - 4 - ~1706=3 H ALA 55 - QD PHE 47 lone 4 95 - 4 - ~1706=3 Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 2 out of 4 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 - 100 - 2.4=100 HE3 TRP 72 + HH2 TRP 72 OK 45 97 - 46 - 4.3=35, 119/2.5=6...(6) HZ3 TRP 72 - HH2 TRP 372 OK 25 100 - 25 - 324=8, 2.5/325=4...(10) HE3 TRP 72 - HH2 TRP 372 OK 21 97 - 21 - 2.5/324=5, 325=5...(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...(11) H GLU 67 - HZ3 TRP 372 lone 2 96 - 2 - H GLU 67 - HZ3 TRP 72 lone 2 96 - 2 - 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 65 97 - 67 - 4.3=55, 2.5/119=9...(9) HZ2 TRP 72 + HE3 TRP 72 OK 41 78 - 53 - 5.0=34, 2.5/323=8...(6) HH2 TRP 72 + HE3 TRP 372 OK 27 97 - 28 - 324/2.5=6, 2.5/119=5...(10) HZ2 TRP 72 + HE3 TRP 372 OK 23 78 - 30 - 119=6, 2.5/323=4...(11) QE PHE 47 - HE3 TRP 372 lone 4 87 - 4 - QE PHE 47 - HE3 TRP 72 lone 3 87 - 4 - H GLU 67 - HE3 TRP 372 lone 3 100 - 3 - H GLU 67 - HE3 TRP 72 lone 3 100 - 3 - H ILE 100 - HE3 TRP 372 lone 1 71 - 2 - H ILE 100 - HE3 TRP 72 lone 1 71 - 2 - Peak 8116 from fc12no.peaks (2.19, 0.88, 12.75 ppm; 3.82 A): 0 out of 10 assignments used, low quality = 0.38: HG3 GLU 41 - QD1 ILE 100 OK 21 100 - 22 - 1.8/2726=3, ~3477=2...(9) HG3 GLU 41 - QD1 ILE 400 OK 21 100 - 21 - 1.8/2726=2, ~3477=2...(9) HG3 PRO 58 - QD1 ILE 100 lone 10 100 - 10 - 1.8/8117=2, 2.3/2725=2 HG3 PRO 58 - QD1 ILE 400 lone 8 100 - 8 - 1.8/8117=2, 2.3/2725=1 HB VAL 77 - QD1 ILE 100 lone 4 100 - 4 - HB VAL 77 - QD1 ILE 400 lone 4 100 - 4 - HG2 PRO 98 - QD1 ILE 100 lone 3 100 - 3 - HG2 PRO 98 - QD1 ILE 400 lone 3 100 - 3 - HB2 LEU 68 - QD1 ILE 100 lone 2 63 - 3 - HB2 LEU 68 - QD1 ILE 400 lone 2 63 - 3 - Peak 8117 from fc12no.peaks (2.28, 0.88, 12.75 ppm; 3.82 A): 3 out of 28 assignments used, quality = 0.94: HG2 PRO 97 + QD1 ILE 100 OK 72 99 - 73 - 2.3/2727=11, 2.3/2728=10...(32) HG2 PRO 97 + QD1 ILE 400 OK 71 99 - 71 - 2.3/2727=11, 2.3/2728=10...(30) HB VAL 119 + QD1 ILE 100 OK 23 99 - 23 - 3.0/2730=12, ~3953=3...(6) HB VAL 119 - QD1 ILE 400 OK 21 99 - 21 - 3.0/2730=12, ~3953=3...(5) HG2 PRO 58 - QD1 ILE 100 OK 16 90 - 18 - 1.8/8116=5, 2179/8114=3...(5) HG2 PRO 58 - QD1 ILE 400 OK 12 90 - 14 - 1.8/8116=4, 2179/3485=2...(4) QG GLU 54 - QD1 ILE 100 OK 12 94 - 12 - 2190/8114=4, 2190/3485=2 HG3 GLU 114 - QD1 ILE 100 lone 8 99 - 8 - 2190/8114=1, 3876/3.0=1 QG GLU 54 - QD1 ILE 400 lone 7 94 - 8 - 2190/3485=2, 2191/3486=2 HG3 GLU 114 - QD1 ILE 400 lone 7 99 - 7 - QB GLN 107 - QD1 ILE 100 lone 5 78 - 6 - 4.7/3484=1, 2.5/3484=1 QB GLN 107 - QD1 ILE 400 lone 5 78 - 6 - 4.7/3484=1, 2.5/3484=1 HG3 GLU 67 - QD1 ILE 400 lone 4 76 - 6 - ~2456=1, 2459/2.1=1 HG3 GLU 67 - QD1 ILE 100 lone 4 76 - 6 - ~2456=1, 2459/2.1=1 QG GLU 125 - QD1 ILE 100 lone 4 65 - 6 - 2753=1 QG GLU 125 - QD1 ILE 400 lone 4 65 - 6 - 2753=1 HB2 LEU 89 - QD1 ILE 100 lone 4 97 - 4 - 4.0/3489=1 HB2 LEU 89 - QD1 ILE 400 lone 3 97 - 4 - 4.0/3489=2 HB2 GLN 64 - QD1 ILE 100 lone 3 99 - 3 - HB2 GLN 64 - QD1 ILE 400 lone 3 99 - 3 - HG3 GLU 76 - QD1 ILE 100 lone 2 99 - 2 - HG3 GLU 76 - QD1 ILE 400 lone 2 99 - 2 - HB2 PRO 38 - QD1 ILE 100 lone 2 97 - 2 - HB2 PRO 38 - QD1 ILE 400 lone 2 97 - 2 - HG2 PRO 40 - QD1 ILE 100 lone 2 97 - 2 - HG3 GLU 85 - QD1 ILE 100 lone 2 87 - 2 - HG3 GLU 85 - QD1 ILE 400 lone 2 87 - 2 - HG2 PRO 40 - QD1 ILE 400 lone 1 97 - 1 - Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.73 A): 13 out of 52 assignments used, quality = 0.94: QB GLU 114 + HA ALA 415 OK 27 72 - 38 - 3859/3.0=6, ~3870=4...(13) HB2 LEU 118 + HA ALA 415 OK 26 87 - 30 - 3.1/3942=4, 4.0/586=3...(15) HB2 LEU 118 + HA ALA 115 OK 25 87 - 29 - 3.1/3942=4, 4.0/586=3...(15) QB GLU 114 + HA ALA 115 OK 25 72 - 34 - 3859/3.0=11, ~3870=4...(10) QB GLN 59 + HA ALA 416 OK 25 65 - 39 - ~1622=5, ~840=4...(16) QB GLN 59 + HA ALA 116 OK 22 65 - 34 - ~1622=5, ~840=4...(16) QB GLU 67 + HA ALA 416 OK 17 91 - 18 - ~8138=4, 2.5/8119=3...(9) QB GLU 67 + HA ALA 116 OK 16 91 - 18 - ~8138=4, 2.5/8119=3...(9) QB GLU 114 + HA ALA 416 OK 13 75 - 18 - 3860/3.0=3, 3.9/3896=3...(7) QB GLU 114 + HA ALA 116 OK 13 75 - 17 - 3.9/3896=3, 3860/3.0=3...(6) HB2 LEU 118 + HA ALA 416 OK 13 90 - 14 - 4.6/584=3, 4.0/3895=2...(7) HB2 LEU 118 + HA ALA 116 OK 12 90 - 14 - 4.0/586=3, 4.6/584=3...(6) HB2 GLU 60 + HA ALA 416 OK 11 96 - 11 - ~8138=2, 3.0/8119=2...(5) QB GLN 59 - HA ALA 415 poor 10 62 - 16 - 2211/3.6=2, ~839=2...(6) HB2 GLU 60 - HA ALA 116 poor 10 96 - 10 - 3.0/8119=2, ~8138=2...(5) QB GLN 59 - HA ALA 115 poor 8 62 - 14 - 2211/3.6=2, ~839=2...(4) HB2 LEU 68 - HA ALA 416 lone 6 67 - 9 - 3.1/2485=2 HB2 LEU 68 - HA ALA 116 lone 6 67 - 9 - 3.1/2485=2 QB GLU 85 - HA ALA 115 lone 5 90 - 5 - 3.4/385=1 QB GLU 85 - HA ALA 415 lone 5 90 - 5 - HB2 GLU 60 - HA ALA 415 lone 4 93 - 5 - 3.0/8119=1 QB GLU 67 - HA ALA 415 lone 4 88 - 4 - 2.5/8119=1 QB GLU 85 - HA ALA 416 lone 3 93 - 4 - HB2 GLU 60 - HA ALA 115 lone 3 93 - 4 - QB GLU 85 - HA ALA 116 lone 3 93 - 4 - HB3 GLN 64 - HA ALA 416 lone 3 100 - 3 - QB GLU 67 - HA ALA 115 lone 3 88 - 3 - HB3 GLN 64 - HA ALA 116 lone 3 100 - 3 - HG3 PRO 40 - HA ALA 416 lone 2 67 - 3 - HG3 PRO 40 - HA ALA 116 lone 2 67 - 3 - QG GLU 53 - HA ALA 416 lone 2 90 - 2 - QG GLU 53 - HA ALA 116 lone 2 90 - 2 - HB2 LEU 68 - HA ALA 415 lone 2 65 - 3 - HG3 PRO 40 - HA ALA 415 lone 2 65 - 3 - QG GLU 90 - HA ALA 416 lone 2 100 - 2 - HB2 LEU 68 - HA ALA 115 lone 2 65 - 3 - HB3 GLN 64 - HA ALA 415 lone 2 98 - 2 - QG GLU 90 - HA ALA 116 lone 2 100 - 2 - HG3 MET 83 - HA ALA 415 lone 2 91 - 2 - HG3 PRO 40 - HA ALA 115 lone 2 65 - 2 - HG3 MET 83 - HA ALA 416 lone 2 94 - 2 - HG3 MET 83 - HA ALA 115 lone 2 91 - 2 - HB3 GLN 64 - HA ALA 115 lone 1 98 - 1 - QG GLU 90 - HA ALA 415 lone 1 98 - 1 - HG3 MET 83 - HA ALA 116 lone 1 94 - 1 - QB GLN 71 - HA ALA 416 lone 1 100 - 1 - QG GLU 90 - HA ALA 115 lone 1 98 - 1 - QB GLN 71 - HA ALA 116 lone 1 100 - 1 - QB GLN 71 - HA ALA 415 lone 1 98 - 1 - QB GLN 71 - HA ALA 115 lone 1 98 - 1 - QG GLU 53 - HA ALA 415 lone 1 87 - 1 - QG GLU 53 - HA ALA 115 lone 1 87 - 1 - Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.77 A): 0 out of 24 assignments used, low quality = 0.37: HG2 GLU 67 - HA ALA 416 OK 12 67 - 17 - 8138/2.1=7, ~2476=2...(7) HG2 GLU 67 - HA ALA 116 OK 11 67 - 17 - 8138/2.1=6, ~2476=2...(7) HG3 GLU 60 - HA ALA 416 OK 11 99 - 11 - 8138/2.1=5, ~1622=3 HG3 GLU 60 - HA ALA 116 OK 10 99 - 10 - 8138/2.1=5, ~1622=3 HB VAL 88 - HA ALA 415 poor 8 67 - 13 - 2.1/3883=3, 2.1/3884=2...(6) HG2 GLN 101 - HA ALA 416 poor 8 67 - 13 - 8138/2.1=6, 4109/3.0=1, ~4105=1 HB VAL 88 - HA ALA 115 poor 8 67 - 12 - 2.1/3883=3, ~1681=2...(6) HB VAL 88 - HA ALA 416 poor 8 70 - 11 - 2.1/3883=4, 2.1/3884=2, ~3166=1 HG2 GLN 101 - HA ALA 116 poor 8 67 - 12 - 8138/2.1=5, 4109/3.0=1, ~4105=1 HB VAL 88 - HA ALA 116 poor 8 70 - 11 - 2.1/3883=4, 2.1/3884=2 HG3 GLU 60 - HA ALA 415 lone 6 97 - 6 - 8138/5.0=2 HG2 GLU 67 - HA ALA 415 lone 5 65 - 7 - 8138/5.0=3, 2477/3.6=1 HG3 GLU 60 - HA ALA 115 lone 3 97 - 4 - HG2 GLN 101 - HA ALA 415 lone 3 65 - 5 - 8138/5.0=3, 4109/3.6=1 HG2 GLU 67 - HA ALA 115 lone 3 65 - 4 - 2477/3.6=1 HB2 LEU 87 - HA ALA 415 lone 2 77 - 3 - HB2 LEU 87 - HA ALA 115 lone 2 77 - 3 - HB2 LEU 87 - HA ALA 416 lone 2 80 - 2 - HB2 LEU 87 - HA ALA 116 lone 2 80 - 2 - HG2 GLN 101 - HA ALA 115 lone 2 65 - 3 - 4109/3.6=1 QG GLU 99 - HA ALA 416 lone 1 97 - 1 - QG GLU 99 - HA ALA 116 lone 1 97 - 1 - QG GLU 99 - HA ALA 415 lone 1 94 - 1 - QG GLU 99 - HA ALA 115 lone 1 94 - 1 - Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.10 A): 2 out of 24 assignments used, quality = 0.98: H ALA 116 + HA ALA 116 OK 86 86 - 100 - 3.0=100 H ALA 116 + HA ALA 115 OK 83 83 - 100 - 3.6=100 H GLN 59 - HA ALA 416 OK 41 100 - 41 - 840/2.1=11, 4.0/8252=6...(15) H ALA 116 - HA ALA 416 OK 40 86 - 46 - 981/2.1=7, 631/3.6=6...(17) H GLN 59 - HA ALA 116 OK 37 100 - 37 - 840/2.1=11, 4.0/8252=6...(11) H ALA 116 - HA ALA 415 OK 35 83 - 43 - 630/3.0=8, 1691/2.1=7...(15) H GLN 59 - HA ALA 415 OK 24 98 - 24 - 840/5.0=6, 839/2.1=4...(6) H LEU 89 - HA ALA 416 OK 23 82 - 28 - 4.1/3883=3, 533/3.6=3...(15) H LEU 89 - HA ALA 116 OK 21 82 - 25 - 4.1/3883=3, 533/3.6=3...(14) H LEU 89 - HA ALA 415 OK 18 79 - 23 - 1691/2.1=3, 565/3.0=3...(11) H GLN 59 - HA ALA 115 OK 18 98 - 18 - 839/2.1=4, 565/3.0=2...(4) H LEU 89 - HA ALA 115 OK 16 79 - 20 - 1691/2.1=3, 565/3.0=3...(8) H GLN 101 - HA ALA 416 lone 8 98 - 8 - 8135/2.1=1, 4.9/8119=1 H LEU 68 - HA ALA 416 poor 7 70 - 11 - 4.5/2485=2, 1662/2.1=1...(4) H GLN 101 - HA ALA 116 lone 7 98 - 7 - 8135/2.1=1, 4.9/8119=1 H LEU 68 - HA ALA 116 lone 7 70 - 9 - 4.5/2485=2, 1662/2.1=1...(4) H GLN 101 - HA ALA 415 lone 6 95 - 6 - 1691/2.1=1 H GLN 101 - HA ALA 115 lone 5 95 - 5 - 1691/2.1=1 H LEU 68 - HA ALA 415 lone 4 67 - 6 - 565/3.0=1 H LEU 68 - HA ALA 115 lone 3 67 - 5 - 565/3.0=1 H GLY 127 - HA ALA 415 lone 2 98 - 2 - H GLY 127 - HA ALA 115 lone 2 98 - 2 - H GLY 127 - HA ALA 416 lone 1 100 - 1 - H GLY 127 - HA ALA 116 lone 1 100 - 1 - Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.29 A): 7 out of 20 assignments used, quality = 0.94: H GLU 114 + HA ALA 415 OK 40 94 - 43 - 534/3.0=11, 1689/2.1=9...(11) H LEU 118 + HA ALA 415 OK 35 97 - 36 - 586=7, 534/3.0=6...(12) H GLU 114 + HA ALA 115 OK 34 94 - 36 - 534/3.0=15, 1689/2.1=8...(7) H LEU 118 + HA ALA 116 OK 33 99 - 33 - 574/3.6=19, 586=6, 4.6/584=3 H LEU 118 + HA ALA 416 OK 31 99 - 32 - 574/3.6=7, 586=5...(10) H LEU 118 + HA ALA 115 OK 31 97 - 32 - 586=7, 534/3.0=6...(10) H GLU 114 + HA ALA 416 OK 24 97 - 25 - 1689/5.0=5, 574/3.6=4...(9) H GLU 114 - HA ALA 116 OK 21 97 - 22 - 574/3.6=4, 4.6/3896=4...(7) H GLN 82 - HA ALA 416 lone 8 97 - 8 - 574/3.6=2, 3904/5.0=2, 341=1 H GLN 82 - HA ALA 415 lone 6 94 - 7 - 534/3.0=1, 341=1 H GLN 82 - HA ALA 116 lone 5 97 - 5 - 574/3.6=2 H GLN 82 - HA ALA 115 lone 5 94 - 5 - 534/3.0=1, 341=1 H ALA 43 - HA ALA 416 lone 3 84 - 3 - HE21 GLN 71 - HA ALA 416 lone 2 73 - 3 - HE21 GLN 71 - HA ALA 116 lone 2 73 - 3 - H ALA 43 - HA ALA 116 lone 2 84 - 2 - H ALA 43 - HA ALA 415 lone 2 81 - 2 - H ALA 43 - HA ALA 115 lone 1 81 - 2 - HE21 GLN 71 - HA ALA 415 lone 1 70 - 2 - HE21 GLN 71 - HA ALA 115 lone 1 70 - 2 - Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.70 A): 2 out of 8 assignments used, quality = 0.49: HG LEU 73 + QE MET 383 OK 29 95 - 30 - 2.1/2937=9, 2.1/1635=9...(9) HG LEU 73 + QE MET 83 OK 28 95 - 30 - 2.1/2937=8, 2.1/1635=8...(9) QD1 LEU 65 - QE MET 383 lone 3 71 - 4 - ?HB3 LEU 73 - QE MET 383 lone 3 97 - 3 - QD1 LEU 65 - QE MET 83 lone 3 71 - 4 - ?HB3 LEU 73 - QE MET 83 lone 3 97 - 3 - QD2 LEU 93 - QE MET 383 lone 1 85 - 1 - QD2 LEU 93 - QE MET 83 lone 1 85 - 1 - Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.56 A): 0 out of 6 assignments used, low quality = 0.39: HG3 LYS 80 - QE MET 383 OK 22 100 - 22 - 3.9/8126=9, 5.1/1650=5...(5) HG3 LYS 80 - QE MET 83 OK 22 100 - 22 - 3.9/8126=8, 5.1/1650=5...(5) ?HB3 LEU 73 - QE MET 383 lone 2 97 - 2 - ?HB3 LEU 73 - QE MET 83 lone 2 97 - 2 - HG13 ILE 100 - QE MET 383 lone 2 99 - 2 - HG13 ILE 100 - QE MET 83 lone 2 99 - 2 - Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.47 A): 6 out of 14 assignments used, quality = 0.95: HB2 MET 83 + QE MET 83 OK 70 98 - 72 - 4.1=60, 3.0/1640=9...(7) HB2 MET 83 + QE MET 383 OK 70 98 - 71 - 3.0/1640=11, 2943/3.4=10...(23) HB VAL 77 + QE MET 383 OK 13 83 - 16 - 2775=4, 4.5/1647=3...(5) HB VAL 77 + QE MET 83 OK 12 83 - 15 - 2775=4, 4.5/1647=3...(5) HG3 GLU 81 + QE MET 383 OK 12 98 - 12 - 4.9/1649=6, 5.0/1646=2 HG3 GLU 81 + QE MET 83 OK 11 98 - 11 - 4.9/1649=6, 5.0/1646=2 HG3 GLU 113 - QE MET 383 lone 3 95 - 3 - HG3 GLU 113 - QE MET 83 lone 3 95 - 3 - HG3 GLU 41 - QE MET 383 lone 3 89 - 3 - HG3 GLU 41 - QE MET 83 lone 3 89 - 3 - HG3 PRO 58 - QE MET 383 lone 2 90 - 3 - HG3 PRO 58 - QE MET 83 lone 2 90 - 2 - HG2 PRO 98 - QE MET 383 lone 1 73 - 1 - HG2 PRO 98 - QE MET 83 lone 1 73 - 1 - Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.11 A): 4 out of 10 assignments used, quality = 0.94: HG2 MET 83 + QE MET 83 OK 78 78 - 100 - 3.3=100 HG2 MET 83 + QE MET 383 OK 60 78 - 77 - 2.9/8124=12, 3.9/1640=12...(22) HD3 ARG 44 + QE MET 383 OK 19 98 - 19 - 1820/4.2=4, 1.8/1641=3...(6) HD3 ARG 44 + QE MET 83 OK 18 98 - 18 - 1820/4.1=4, 1.8/1641=3...(6) HB2 CYS 69 - QE MET 383 lone 6 90 - 6 - 4.6/8128=1 HB2 CYS 69 - QE MET 83 lone 6 90 - 6 - 4.6/8128=1 HB3 PHE 50 - QE MET 383 lone 4 100 - 4 - HB3 PHE 50 - QE MET 83 lone 4 100 - 4 - HB3 ASP 37 - QE MET 383 lone 0 78 - 0 - HB3 ASP 37 - QE MET 83 lone 0 78 - 0 - Peak 8126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.70 A): 0 out of 6 assignments used, low quality = 0.22: HE3 LYS 80 - QE MET 383 OK 12 63 - 19 - 3.9/8123=10, 7.0/1650=3...(5) HE3 LYS 80 - QE MET 83 OK 11 63 - 18 - 3.9/8123=9, 7.0/1650=3...(5) HB3 PHE 47 - QE MET 383 lone 1 76 - 2 - HB3 PHE 47 - QE MET 83 lone 1 76 - 2 - HD3 ARG 66 - QE MET 383 lone 1 68 - 1 - HD3 ARG 66 - QE MET 83 lone 1 68 - 1 - Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.07 A): 4 out of 20 assignments used, quality = 0.64: HA LYS 80 + QE MET 383 OK 27 100 - 27 - 4.1/8123=6, 3.6/1649=6...(8) HA LYS 80 + QE MET 83 OK 26 100 - 26 - 4.1/8123=6, 3.6/1649=6...(8) HA LEU 84 + QE MET 383 OK 19 71 - 26 - 3.0/1647=6, 4.0/1636=5...(9) HA LEU 84 + QE MET 83 OK 18 71 - 25 - 3.0/1647=5, 4.0/1636=5...(9) HA LEU 62 - QE MET 383 lone 7 99 - 7 - 4.0/1635=1 HA LEU 62 - QE MET 83 lone 6 99 - 6 - 4.0/1635=1 HA LEU 45 - QE MET 383 lone 3 71 - 4 - HA GLU 113 - QE MET 383 lone 3 97 - 3 - HA LEU 45 - QE MET 83 lone 3 71 - 4 - HA GLU 113 - QE MET 83 lone 3 97 - 3 - HA ARG 66 - QE MET 383 lone 2 96 - 3 - HA ARG 66 - QE MET 83 lone 2 96 - 2 - HD3 PRO 112 - QE MET 383 lone 2 87 - 2 - HD3 PRO 112 - QE MET 83 lone 2 87 - 2 - HD3 PRO 58 - QE MET 383 lone 1 65 - 2 - 2.3/1638=1 HD3 PRO 58 - QE MET 83 lone 1 65 - 2 - 2.3/1638=1 HA VAL 104 - QE MET 383 lone 1 98 - 1 - HA VAL 104 - QE MET 83 lone 1 98 - 1 - HA3 GLY 94 - QE MET 383 lone 1 100 - 1 - HA3 GLY 94 - QE MET 83 lone 1 100 - 1 - Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.10 A): 2 out of 12 assignments used, quality = 0.55: H LEU 73 + QE MET 383 OK 33 81 - 41 - 4.5/2937=11, 4.5/1635=9...(8) H LEU 73 + QE MET 83 OK 33 81 - 41 - 4.5/2937=11, 4.5/1635=9...(8) H ARG 70 - QE MET 383 lone 7 98 - 7 - 5.0/1645=1, 8321/1636=1 H ARG 70 - QE MET 83 lone 6 98 - 7 - 5.0/1645=1, 8321/1636=1 H GLU 41 - QE MET 383 lone 5 99 - 5 - 5.1/1638=1, 3.0/1644=1 H GLU 41 - QE MET 83 lone 5 99 - 5 - 5.1/1638=1, 3.0/1644=1 H VAL 104 - QE MET 383 lone 2 100 - 2 - H VAL 104 - QE MET 83 lone 2 100 - 2 - H ALA 115 - QE MET 383 lone 2 73 - 3 - H ALA 115 - QE MET 83 lone 2 73 - 3 - H GLY 121 - QE MET 383 lone 1 100 - 1 - H GLY 121 - QE MET 83 lone 1 100 - 1 - Peak 8129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.21 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 3.75 A): 4 out of 4 assignments used, quality = 0.95: HA MET 83 + QE MET 383 OK 75 100 - 76 - 3.0/1648=12, 3.0/8124=10...(24) HA MET 83 + QE MET 83 OK 65 100 - 65 - 5.4=34, 2971/3.3=11...(11) HD2 PRO 109 + QE MET 383 OK 23 100 - 22 - 3669=3, 692/3.4=2...(9) HD2 PRO 109 + QE MET 83 OK 22 100 - 22 - 3669=3, 692/3.3=2...(9) Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.16 A): 0 out of 4 assignments used, low quality = 0.00: QE PHE 50 - HA GLU 367 lone 5 65 - 8 - 77/3.6=4, 265/2.5=1, ~276=1 QE PHE 50 - HA GLU 67 lone 5 65 - 8 - 77/3.6=4, 265/2.5=1, ~276=1 QE PHE 50 - HA GLU 360 lone 2 76 - 3 - QE PHE 50 - HA GLU 60 lone 2 76 - 3 - Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.03 A): 0 out of 20 assignments used, low quality = 0.00: H ALA 55 - HA GLU 60 lone 8 85 - 9 - ~864=3, 808/3.0=1, ~1710=1 H ALA 55 - HA GLU 360 lone 8 85 - 9 - ~864=3, 808/3.0=1 H GLU 54 - HA GLU 360 lone 7 87 - 8 - 718=1, ~859=1 H GLU 54 - HA GLU 60 lone 7 87 - 8 - 718=1, ~859=1 H ALA 55 - HA GLU 67 lone 5 73 - 6 - ~1706=4 H ALA 55 - HA GLU 367 lone 5 73 - 6 - ~1706=4 H ASP 120 - HA GLU 367 lone 4 50 - 8 - 4.1/1485=2, 4.1/1492=2 H ASP 120 - HA GLU 67 lone 4 50 - 8 - 4.1/1485=2, 4.1/1492=2 H GLU 53 - HA GLU 360 lone 3 60 - 5 - H GLU 53 - HA GLU 60 lone 3 60 - 5 - H GLU 54 - HA GLU 67 lone 2 75 - 3 - H GLU 54 - HA GLU 367 lone 2 75 - 2 - H ARG 44 - HA GLU 67 lone 2 91 - 2 - H GLU 53 - HA GLU 67 lone 2 50 - 3 - H ARG 44 - HA GLU 360 lone 1 99 - 1 - H ARG 44 - HA GLU 60 lone 1 99 - 1 - H ASP 120 - HA GLU 360 lone 1 60 - 2 - H ASP 120 - HA GLU 60 lone 1 60 - 2 - H ARG 44 - HA GLU 367 lone 1 91 - 2 - H GLU 53 - HA GLU 367 lone 1 50 - 3 - Peak 8133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.80 A): 6 out of 12 assignments used, quality = 0.97: HE22 GLN 59 + QB ALA 416 OK 51 99 - 52 - 856=13, 1.7/850=10...(16) HE22 GLN 59 + QB ALA 116 OK 48 99 - 48 - 856=11, 1.7/850=9...(16) QD PHE 92 + QB ALA 416 OK 43 96 - 45 - 2.2/1657=12, 3.8/176=6...(12) HZ PHE 92 + QB ALA 416 OK 43 93 - 46 - 2.2/1657=12, 176=12...(12) QD PHE 92 + QB ALA 116 OK 42 96 - 44 - 2.2/1657=11, 3.8/176=6...(11) HZ PHE 92 + QB ALA 116 OK 41 93 - 44 - 176=11, 2.2/1657=11...(11) H LEU 96 - QB ALA 416 poor 9 60 - 15 - 4.6/8140=7, 1687/4.7=1 H LEU 96 - QB ALA 116 poor 9 60 - 14 - 4.6/8140=7, 1687/4.6=1 H PHE 50 - QB ALA 416 lone 3 97 - 4 - 4.5/1657=1 HE22 GLN 107 - QB ALA 416 lone 3 99 - 3 - H PHE 50 - QB ALA 116 lone 3 97 - 3 - 4.5/1657=1 HE22 GLN 107 - QB ALA 116 lone 3 99 - 3 - Peak 8134 from fc12no.peaks (7.68, 1.25, 18.25 ppm; 3.96 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8135 from fc12no.peaks (8.49, 1.25, 18.25 ppm; 3.56 A): 3 out of 12 assignments used, quality = 0.95: H ALA 116 + QB ALA 116 OK 81 81 - 100 - 2.9=100 H GLN 59 + QB ALA 416 OK 53 100 - 53 - 840=10, 3.6/1625=8...(18) H GLN 59 + QB ALA 116 OK 51 100 - 51 - 840=9, 3.6/1625=8...(18) H ALA 116 - QB ALA 416 OK 35 81 - 44 - 981=7, 4.6/1294=5...(14) H LEU 89 - QB ALA 416 OK 14 76 - 19 - 4.0/8139=4, 3.0/519=2...(6) H LEU 89 - QB ALA 116 OK 14 76 - 18 - 4.0/8139=3, 3.0/519=2...(7) H GLN 101 - QB ALA 416 poor 10 96 - 10 - 4.9/8138=3 H GLN 101 - QB ALA 116 lone 9 96 - 10 - 4.9/8138=2 H LEU 68 - QB ALA 416 lone 6 63 - 10 - 3.6/1624=2, 4.0/8137=1, 981=1 H LEU 68 - QB ALA 116 lone 6 63 - 9 - 3.6/1624=1, 4.0/8137=1, 981=1 H GLY 127 - QB ALA 416 lone 2 100 - 2 - H GLY 127 - QB ALA 116 lone 2 100 - 2 - Peak 8137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.12 A): 12 out of 32 assignments used, quality = 0.90: QB GLN 59 + QB ALA 416 OK 34 98 - 35 - 2.5/1622=7, 3.3/840=5...(12) QB GLN 59 + QB ALA 116 OK 31 98 - 32 - 2.5/1622=6, 3.3/840=5...(11) QB GLU 114 + QB ALA 116 OK 17 100 - 17 - 3.9/1285=5, 3860/2.9=2...(5) QB GLU 67 + QB ALA 416 OK 16 100 - 16 - 2.5/8138=5, 2.5/1621=2...(4) QB GLU 114 + QB ALA 416 OK 16 100 - 16 - 3.9/1285=3, 3860/2.9=3...(5) QB GLU 67 + QB ALA 116 OK 15 100 - 15 - 2.5/8138=5, 2.5/1621=2...(4) HB2 PRO 112 + QB ALA 416 OK 15 81 - 19 - 3.9/1663=4, 8265/8301=2...(8) HB2 PRO 112 + QB ALA 116 OK 15 81 - 19 - 3.9/1663=4, 8265/8301=2...(8) HB2 GLU 60 + QB ALA 416 OK 12 99 - 12 - 3.0/8138=3, 3.0/1622=2 HB2 LEU 118 + QB ALA 416 OK 12 100 - 12 - 4.6/1660=5, 1292/3.6=1 HB2 GLU 60 + QB ALA 116 OK 11 99 - 11 - 3.0/8138=3, 3.0/1622=2 HB2 LEU 118 + QB ALA 116 OK 11 100 - 11 - 4.6/1660=5, 1292/3.6=1 HG3 PRO 98 - QB ALA 416 lone 6 89 - 7 - 2.3/1622=2, 1563/2.9=1 HG3 PRO 98 - QB ALA 116 lone 6 89 - 7 - 2.3/1622=2, 1563/2.9=1 HG2 PRO 109 - QB ALA 416 lone 4 95 - 4 - 1685/4.7=1 HG2 PRO 109 - QB ALA 116 lone 3 95 - 4 - 1685/4.6=1 QB GLU 85 - QB ALA 416 lone 3 100 - 3 - QB GLU 85 - QB ALA 116 lone 3 100 - 3 - HG3 PRO 40 - QB ALA 416 lone 3 99 - 3 - HG3 PRO 40 - QB ALA 116 lone 3 99 - 3 - HG3 PRO 97 - QB ALA 416 lone 3 85 - 3 - 2.3/1623=1 HG3 PRO 97 - QB ALA 116 lone 3 85 - 3 - 2.3/1623=1 QG GLU 90 - QB ALA 416 lone 2 81 - 3 - 4.4/1660=1 QG GLU 90 - QB ALA 116 lone 2 81 - 3 - 4.4/1660=1 HB3 GLN 64 - QB ALA 416 lone 2 78 - 2 - HB3 GLN 64 - QB ALA 116 lone 2 78 - 2 - QB GLN 105 - QB ALA 416 lone 1 73 - 2 - QB GLN 105 - QB ALA 116 lone 1 73 - 2 - QB GLN 71 - QB ALA 416 lone 1 78 - 1 - QB GLN 71 - QB ALA 116 lone 1 78 - 1 - QB PRO 75 - QB ALA 416 lone 1 57 - 1 - QB PRO 75 - QB ALA 116 lone 1 57 - 1 - Peak 8138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.30 A): 5 out of 10 assignments used, quality = 0.45: HG2 GLU 67 + QB ALA 416 OK 13 93 - 14 - 1.8/1621=2, 8119/2.1=2...(6) HG2 GLU 67 + QB ALA 116 OK 12 93 - 13 - 1.8/1621=2, 8119/2.1=2...(6) HG2 GLN 101 + QB ALA 416 OK 11 93 - 12 - 3.5/1658=2, 8119/2.1=2...(4) HG2 GLN 101 + QB ALA 116 OK 10 93 - 11 - 3.5/1658=2, 8119/2.1=2...(4) HG3 GLU 60 + QB ALA 416 OK 10 99 - 10 - 1.8/1622=4, 8119/2.1=2...(4) HG3 GLU 60 - QB ALA 116 lone 9 99 - 9 - 1.8/1622=3, 8119/2.1=2...(4) QG GLU 99 - QB ALA 416 lone 1 78 - 1 - QG GLU 99 - QB ALA 116 lone 1 78 - 1 - HG2 GLU 76 - QB ALA 416 lone 0 65 - 0 - HG2 GLU 76 - QB ALA 116 lone 0 65 - 0 - Peak 8139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.64 A): 6 out of 10 assignments used, quality = 0.82: HB3 LEU 62 + QB ALA 416 OK 36 76 - 47 - 3.1/1619=14, 3.1/1618=8...(18) HB3 LEU 62 + QB ALA 116 OK 35 76 - 46 - 3.1/1619=14, 3.1/1618=8...(18) HB3 LEU 89 + QB ALA 416 OK 27 100 - 27 - 3188/2.9=3, 1.8/1621=3...(16) HB3 LEU 89 + QB ALA 116 OK 25 100 - 26 - 3188/2.9=3, 1.8/1621=3...(15) HB3 LEU 65 + QB ALA 416 OK 12 96 - 13 - 175/2.1=1, ~979=1, ~169=1 HB3 LEU 65 + QB ALA 116 OK 11 96 - 12 - 175/2.1=1, ~979=1, ~169=1 HB3 LEU 86 - QB ALA 416 lone 1 100 - 1 - HB3 LEU 86 - QB ALA 116 lone 1 100 - 1 - ?HB3 LEU 73 - QB ALA 416 lone 1 84 - 1 - ?HB3 LEU 73 - QB ALA 116 lone 1 84 - 1 - Peak 8140 from fc12no.peaks (0.53, 1.25, 18.25 ppm; 2.99 A): 0 out of 4 assignments used, low quality = 0.25: QD1 LEU 96 - QB ALA 416 OK 13 93 - 14 - 1679/4.7=3, 3358/2.9=1 QD1 LEU 96 - QB ALA 116 OK 13 93 - 14 - 1679/4.6=3, 3358/2.9=1 ?HB3 LEU 73 - QB ALA 416 poor 8 74 - 11 - 1679/4.7=3, 978/2.9=1 ?HB3 LEU 73 - QB ALA 116 lone 7 74 - 10 - 1679/4.6=3, 978/2.9=1 Peak 8141 from fc12no.peaks (0.34, 1.25, 18.25 ppm; 3.37 A): 0 out of 2 assignments used, low quality = 0.00: ?HB3 LEU 73 - QB ALA 416 lone 0 47 - 1 - ?HB3 LEU 73 - QB ALA 116 lone 0 47 - 1 - Peak 8142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.12 A): 5 out of 30 assignments used, quality = 0.59: HB2 LEU 65 + QB ALA 361 OK 23 89 - 26 - 3.1/1597=8, 3.1/1598=6...(5) HB2 LEU 65 + QB ALA 61 OK 23 89 - 26 - 3.1/1597=9, 3.1/1598=7...(4) HB2 GLU 53 + QB ALA 61 OK 12 97 - 13 - 2.5/1607=4, 3.8/1672=4...(4) HB2 GLU 53 + QB ALA 361 OK 12 97 - 12 - 2.5/1607=4, 3.8/1672=4...(4) QB ARG 123 + QB ALA 361 OK 10 97 - 10 - 3.4/8148=1, 4048/2.9=1 QB ARG 123 - QB ALA 61 lone 10 97 - 10 - 3.4/8148=1, 4048/2.9=1 HB3 GLN 101 - QB ALA 61 lone 9 95 - 9 - 4.4/8147=5, 4.0/1672=1 HB3 GLN 101 - QB ALA 361 lone 9 95 - 9 - 4.4/8147=5, 4.0/1672=1 QB GLU 76 - QB ALA 361 lone 6 65 - 9 - 3.2/1014=2, 2756/2.9=1 QB GLU 76 - QB ALA 61 lone 6 65 - 9 - 3.2/1014=2, 2756/2.9=1 QG PRO 75 - QB ALA 361 lone 6 76 - 8 - 4.8/1014=1, 2.0/2696=1 QG PRO 75 - QB ALA 61 lone 6 76 - 8 - 4.8/1014=1, 2.0/2696=1 HB VAL 104 - QB ALA 361 lone 6 100 - 6 - 4.4/1671=2 HB VAL 104 - QB ALA 61 lone 5 100 - 5 - 4.4/1671=2 HB3 GLU 81 - QB ALA 61 lone 4 73 - 5 - 3.0/1608=2, 3.7/1049=1 HB3 GLU 81 - QB ALA 361 lone 4 73 - 5 - 3.0/1608=2, 3.7/1049=1 HG LEU 122 - QB ALA 361 lone 4 60 - 6 - HG LEU 122 - QB ALA 61 lone 4 60 - 6 - HB3 PRO 126 - QB ALA 61 lone 3 87 - 3 - 1.8/1606=1 HB3 PRO 126 - QB ALA 361 lone 3 87 - 3 - 1.8/1606=1 HB2 PRO 109 - QB ALA 61 lone 2 65 - 4 - HB2 PRO 109 - QB ALA 361 lone 2 65 - 4 - HB3 GLU 125 - QB ALA 61 lone 2 63 - 3 - QB ARG 70 - QB ALA 61 lone 2 92 - 2 - QB ARG 70 - QB ALA 361 lone 2 92 - 2 - HB3 GLU 125 - QB ALA 361 lone 2 63 - 3 - HG LEU 118 - QB ALA 61 lone 2 60 - 3 - HG LEU 118 - QB ALA 361 lone 2 60 - 3 - HB3 PRO 98 - QB ALA 361 lone 1 71 - 2 - HB3 PRO 98 - QB ALA 61 lone 1 71 - 2 - Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.35 A): 0 out of 6 assignments used, low quality = 0.00: HG13 ILE 100 - QB ALA 361 lone 6 85 - 7 - 4.6/1668=2, ~3484=1 HG3 LYS 80 - QB ALA 361 lone 6 78 - 8 - 3.0/2850=1 HG13 ILE 100 - QB ALA 61 lone 6 85 - 7 - 4.6/1668=2, ~3484=1 HG3 LYS 80 - QB ALA 61 lone 5 78 - 7 - 3.0/2850=1 ?HB3 LEU 73 - QB ALA 61 lone 1 98 - 1 - ?HB3 LEU 73 - QB ALA 361 lone 1 98 - 1 - Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.23 A): 6 out of 10 assignments used, quality = 0.79: HG LEU 65 + QB ALA 61 OK 31 99 - 32 - 2.1/1597=11, 2.1/1598=9...(4) HG LEU 65 + QB ALA 361 OK 31 99 - 31 - 2.1/1597=10, 2.1/1598=8...(5) QG2 VAL 119 + QB ALA 61 OK 25 100 - 25 - 3977/8146=4, 3974/1664=4...(9) QG2 VAL 119 + QB ALA 361 OK 20 100 - 20 - 3974/1664=3, 8189/233=3...(7) QD2 LEU 87 + QB ALA 361 OK 16 90 - 18 - 3.1/1606=4, ~3101=4...(4) QD2 LEU 87 + QB ALA 61 OK 13 90 - 15 - 3.1/1606=4, ~3101=4, 2.1/1598=3 QD2 LEU 68 - QB ALA 61 poor 9 90 - 10 - 5.0/1671=1 QD2 LEU 68 - QB ALA 361 poor 9 90 - 10 - 5.0/1671=1 ?HB3 LEU 73 - QB ALA 61 lone 7 100 - 7 - ?HB3 LEU 73 - QB ALA 361 lone 6 100 - 6 - Peak 8147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.95 A): 0 out of 6 assignments used, low quality = 0.20: H ALA 102 - QB ALA 61 OK 11 99 - 11 - 2.9/1601=3, 4.7/1668=2...(4) H ALA 102 - QB ALA 361 OK 10 99 - 10 - 2.9/1601=3, 4.7/1668=2...(4) H LEU 45 - QB ALA 361 poor 10 78 - 12 - 4.8/1597=2, 3.6/1602=2...(5) H LEU 45 - QB ALA 61 poor 9 78 - 12 - 4.8/1597=2, 3.6/1602=2...(4) H GLY 106 - QB ALA 361 lone 4 78 - 5 - 4.7/1671=2 H GLY 106 - QB ALA 61 lone 4 78 - 5 - 4.7/1671=2 Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.00 A): 2 out of 10 assignments used, quality = 0.90: H ALA 61 + QB ALA 61 OK 83 83 - 100 - 2.9=100 H ALA 61 + QB ALA 361 OK 43 83 - 52 - 892=9, 177/3.5=8...(18) H ARG 123 - QB ALA 361 lone 8 100 - 8 - 3.4/8142=1, 3662/2.1=1 H ARG 123 - QB ALA 61 lone 8 100 - 8 - 3.4/8142=1, 3662/2.1=1 H GLU 114 - QB ALA 361 lone 7 83 - 8 - 3.6/1603=1, 4.6/1283=1 H GLU 114 - QB ALA 61 lone 7 83 - 8 - 3.6/1603=1, 4.6/1283=1 H VAL 77 - QB ALA 361 lone 4 63 - 6 - 4.6/1014=1 H VAL 77 - QB ALA 61 lone 4 63 - 6 - 4.6/1014=1 H LEU 118 - QB ALA 61 lone 2 73 - 2 - H LEU 118 - QB ALA 361 lone 1 73 - 2 - Peak 8150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 3.89 A): 4 out of 16 assignments used, quality = 0.81: HB THR 56 + QB ALA 55 OK 43 83 - 52 - 4.1/817=15, 3.0/2106=14...(9) HB THR 56 + QB ALA 355 OK 38 83 - 46 - 3.0/2106=10, 4.4/826=9...(11) HA ALA 61 + QB ALA 55 OK 26 99 - 26 - 2.1/2112=13, 3.0/893=8, ~2116=2 HA ALA 61 + QB ALA 355 OK 26 99 - 26 - 2.1/2112=13, 3.0/893=8, ~2116=2 HA LEU 122 - QB ALA 55 lone 3 100 - 3 - HA LEU 122 - QB ALA 355 lone 3 100 - 3 - HB2 SER 111 - QB ALA 55 lone 3 100 - 3 - HB2 SER 111 - QB ALA 355 lone 3 100 - 3 - HA ARG 108 - QB ALA 55 lone 2 100 - 2 - HA ARG 108 - QB ALA 355 lone 2 100 - 2 - HA3 GLY 110 - QB ALA 55 lone 2 57 - 3 - HA3 GLY 110 - QB ALA 355 lone 2 57 - 3 - HA GLN 107 - QB ALA 55 lone 2 89 - 2 - HA GLN 107 - QB ALA 355 lone 2 89 - 2 - HA ARG 123 - QB ALA 55 lone 1 90 - 2 - HA ARG 123 - QB ALA 355 lone 1 90 - 2 - Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 4.55 A): 2 out of 8 assignments used, quality = 0.81: H GLY 57 + QB ALA 55 OK 59 90 - 66 - 826=21, 4.7/817=17...(12) H GLY 57 + QB ALA 355 OK 52 90 - 58 - 826=19, 2124/2.1=15...(12) H ALA 95 - QB ALA 55 lone 2 93 - 2 - H ALA 95 - QB ALA 355 lone 2 93 - 2 - HE21 GLN 101 - QB ALA 55 lone 2 81 - 2 - HE21 GLN 101 - QB ALA 355 lone 2 81 - 2 - HE21 GLN 59 - QB ALA 55 lone 2 87 - 2 - HE21 GLN 59 - QB ALA 355 lone 2 87 - 2 - Peak 8152 from fc12no.peaks (1.46, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QB ALA 55 + QB ALA 55 OK 76 76 - 100 Peak 8153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.64 A): 0 out of 10 assignments used, low quality = 0.00: HB3 LEU 65 - QB ALA 55 lone 5 100 - 5 - 1.8/1709=3 HB3 LEU 65 - QB ALA 355 lone 5 100 - 5 - 1.8/1709=3 ?HB3 LEU 73 - QB ALA 355 lone 2 83 - 2 - ?HB3 LEU 73 - QB ALA 55 lone 2 83 - 2 - HB3 LEU 86 - QB ALA 55 lone 1 99 - 1 - HB3 LEU 86 - QB ALA 355 lone 1 99 - 1 - HB3 LEU 89 - QB ALA 55 lone 1 97 - 1 - HB3 LEU 89 - QB ALA 355 lone 1 97 - 1 - HB3 LEU 93 - QB ALA 355 lone 1 71 - 2 - HB3 LEU 93 - QB ALA 55 lone 1 71 - 2 - Peak 8154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.23 A): 0 out of 8 assignments used, low quality = 0.00: HB2 ASP 120 - HA GLU 113 lone 8 86 - 10 - 8244/3.9=7 HB2 ASP 120 - HA GLU 413 lone 8 86 - 10 - 8244/4.1=7, 8244/491=1 QD ARG 48 - HA ARG 366 lone 2 42 - 4 - QD ARG 48 - HA ARG 66 lone 2 42 - 4 - QD ARG 48 - HA GLU 413 lone 2 84 - 2 - QD ARG 48 - HA GLU 113 lone 2 84 - 2 - HB2 ASP 120 - HA ARG 366 lone 1 43 - 3 - HB2 ASP 120 - HA ARG 66 lone 1 43 - 3 - Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.82 A): 3 out of 8 assignments used, quality = 0.51: QD1 LEU 96 + HA GLU 113 OK 26 100 - 27 - 8250/3.9=8, 8251/3.9=7...(6) QD1 LEU 96 + HA GLU 413 OK 25 100 - 26 - 8250/4.1=7, 8251/4.1=7...(7) QD1 LEU 96 + HA ARG 366 OK 10 56 - 18 - 3322/2.5=2, 2.1/1751=1...(4) QD1 LEU 96 - HA ARG 66 poor 10 56 - 18 - 3322/2.5=2, 2.1/1751=1 ?HB3 LEU 73 - HA GLU 113 poor 9 75 - 12 - 8250/3.9=4, 8251/3.9=4 ?HB3 LEU 73 - HA GLU 413 poor 9 75 - 12 - 8250/4.1=4, 8251/4.1=3 ?HB3 LEU 73 - HA ARG 66 lone 1 36 - 3 - ?HB3 LEU 73 - HA ARG 366 lone 1 36 - 3 - Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.15 A): 5 out of 16 assignments used, quality = 0.93: QD2 LEU 62 + HA GLU 413 OK 56 99 - 57 - 2.1/3837=13, 2316/2.9=7...(15) QD2 LEU 62 + HA GLU 113 OK 55 99 - 56 - 2.1/3837=13, 1275/3.0=7...(14) QD1 LEU 73 + HA GLU 113 OK 31 96 - 32 - 3.1/3842=6, 1275/3.0=4...(9) QD1 LEU 73 + HA GLU 413 OK 31 96 - 32 - 3.1/3842=6, 1275/2.9=4...(9) QD2 LEU 62 + HA ARG 66 OK 22 55 - 40 - ~8302=5, 948/3.0=5...(14) QD2 LEU 62 - HA ARG 366 OK 21 55 - 39 - 948/3.0=5, ~8302=4...(14) QD1 LEU 73 - HA ARG 66 OK 12 51 - 23 - 948/3.0=3, 3.1/3844=2...(8) QD1 LEU 73 - HA ARG 366 OK 12 51 - 23 - 948/3.0=3, 3.1/3844=2...(8) HB3 ARG 44 - HA GLU 113 lone 5 100 - 5 - HB3 ARG 44 - HA GLU 413 lone 5 100 - 5 - HB3 ARG 44 - HA ARG 66 lone 4 56 - 8 - 948/3.0=2, ~947=1 HB3 ARG 44 - HA ARG 366 lone 4 56 - 8 - 948/3.0=1, ~947=1 ?HB3 LEU 73 - HA GLU 413 lone 0 40 - 1 - ?HB3 LEU 73 - HA GLU 113 lone 0 40 - 1 - ?HB3 LEU 73 - HA ARG 66 lone 0 18 - 1 - ?HB3 LEU 73 - HA ARG 366 lone 0 18 - 1 - Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.38 A): 0 out of 24 assignments used, low quality = 0.00: H LEU 65 - HA ARG 366 poor 10 33 - 29 - 4.6/3825=6, 203=5...(9) H CYS 69 - HA ARG 66 poor 9 47 - 19 - 199/3.6=3, 987/4.7=3...(7) H LEU 65 - HA GLU 113 poor 8 70 - 12 - 4.6/3825=3, 203=2...(4) H LEU 65 - HA GLU 413 poor 8 70 - 11 - 4.6/3825=3, 203=2...(4) H CYS 69 - HA ARG 366 poor 7 47 - 16 - 199/3.6=3, 4.0/2541=2...(6) H LEU 65 - HA ARG 66 poor 6 33 - 20 - 3.9/2355=3, 203=3...(6) H CYS 69 - HA GLU 113 lone 6 91 - 6 - 4.0/2541=1, 4.6/3824=1 H CYS 69 - HA GLU 413 lone 5 91 - 6 - 4.0/2541=1 H GLN 105 - HA GLU 113 lone 4 67 - 6 - H GLN 105 - HA GLU 413 lone 4 67 - 6 - H GLU 60 - HA GLU 113 lone 3 70 - 5 - H GLU 60 - HA GLU 413 lone 3 70 - 5 - H GLN 105 - HA ARG 66 lone 2 32 - 6 - H GLN 105 - HA ARG 366 lone 2 32 - 5 - H GLU 60 - HA ARG 66 lone 1 33 - 4 - 2250/4.7=1 HE ARG 44 - HA GLU 413 lone 1 59 - 2 - HE ARG 44 - HA GLU 113 lone 1 59 - 2 - H GLU 60 - HA ARG 366 lone 1 33 - 3 - H GLY 39 - HA GLU 113 lone 1 70 - 1 - H GLY 39 - HA GLU 413 lone 1 70 - 1 - HE ARG 44 - HA ARG 66 lone 1 27 - 3 - HE ARG 44 - HA ARG 366 lone 1 27 - 2 - H GLY 39 - HA ARG 66 lone 1 33 - 2 - H GLY 39 - HA ARG 366 lone 0 33 - 1 - Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 3.95 A): 4 out of 24 assignments used, quality = 0.74: HG3 GLU 76 + QG2 VAL 377 OK 43 89 - 49 - 1.8/2754=10, 2753=9...(11) HG3 GLU 76 + QG2 VAL 77 OK 42 89 - 47 - 1.8/2754=9, 2753=9...(10) HG3 GLU 114 + QG2 VAL 377 OK 12 100 - 12 - 3876/2.1=2, 3876=2...(5) HG3 GLU 114 + QG2 VAL 77 OK 11 100 - 11 - 3876/2.1=2, 3876=2...(5) HG2 PRO 58 - QG2 VAL 377 lone 8 99 - 8 - 1.8/1732=2 HG2 PRO 58 - QG2 VAL 77 lone 8 99 - 8 - 1.8/1732=2 HG3 GLU 85 - QG2 VAL 77 lone 5 99 - 5 - 3030/2.1=1 HG3 GLU 67 - QG2 VAL 377 lone 5 95 - 5 - 1.8/2777=3 HG3 GLU 85 - QG2 VAL 377 lone 5 99 - 5 - 3030/2.1=1 HG3 GLU 67 - QG2 VAL 77 lone 5 95 - 5 - 1.8/2777=3 HG2 PRO 97 - QG2 VAL 377 lone 4 89 - 4 - HB2 LEU 89 - QG2 VAL 377 lone 4 100 - 4 - 4.0/2766=1 HG2 PRO 97 - QG2 VAL 77 lone 4 89 - 4 - HB2 LEU 89 - QG2 VAL 77 lone 4 100 - 4 - 4.0/2766=1 HB VAL 119 - QG2 VAL 377 lone 1 100 - 1 - HB VAL 119 - QG2 VAL 77 lone 1 100 - 1 - QG GLU 54 - QG2 VAL 377 lone 1 100 - 1 - QG GLU 54 - QG2 VAL 77 lone 1 100 - 1 - HB2 GLN 64 - QG2 VAL 377 lone 1 90 - 1 - HB2 GLN 64 - QG2 VAL 77 lone 1 90 - 1 - HG2 PRO 40 - QG2 VAL 377 lone 1 100 - 1 - HG2 PRO 40 - QG2 VAL 77 lone 1 100 - 1 - HB2 PRO 38 - QG2 VAL 377 lone 1 100 - 1 - HB2 PRO 38 - QG2 VAL 77 lone 1 100 - 1 - Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.08 A): 2 out of 10 assignments used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 - 100 - 4.0=100 H VAL 77 + QG2 VAL 377 OK 76 100 - 76 - 1016/2.1=14, 302/3.2=11...(18) H ALA 61 - QG2 VAL 377 OK 12 99 - 12 - 295/4.2=2, 2763/2.1=2...(4) H ARG 123 - QG2 VAL 377 OK 12 78 - 15 - 2774/2.1=2, 2763/2.1=2...(7) H ALA 61 - QG2 VAL 77 OK 12 99 - 12 - 295/4.3=2, 2774/2.1=2...(4) H ARG 123 - QG2 VAL 77 OK 11 78 - 14 - 2774/2.1=2, 2763/2.1=2...(7) H GLY 94 - QG2 VAL 377 lone 4 99 - 4 - H GLY 94 - QG2 VAL 77 lone 4 99 - 4 - H ALA 117 - QG2 VAL 377 lone 4 78 - 5 - H ALA 117 - QG2 VAL 77 lone 4 78 - 5 - Peak 8161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.79 A): 0 out of 4 assignments used, low quality = 0.00: H GLU 125 - QB ALA 395 lone 7 94 - 7 - 4.4/8172=2, 3.6/8171=2 H GLU 125 - QB ALA 95 lone 7 94 - 7 - 4.4/8172=2, 3.6/8171=2 H MET 83 - QB ALA 95 lone 1 100 - 1 - H MET 83 - QB ALA 395 lone 1 100 - 1 - Peak 8163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.97 A): 2 out of 8 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 55 93 - 59 - 1111=11, 448/2.1=9...(20) HE21 GLN 101 - QB ALA 395 OK 20 81 - 24 - 1.7/1720=6, 452/3.5=4...(8) HE21 GLN 101 - QB ALA 95 OK 19 81 - 24 - 1.7/1720=6, 452/3.6=4...(8) H GLY 57 - QB ALA 95 lone 8 90 - 9 - 400/8176=4, 4.8/8166=2 HE21 GLN 59 - QB ALA 395 lone 8 87 - 9 - 452/3.5=2 HE21 GLN 59 - QB ALA 95 lone 7 87 - 9 - 452/3.6=2, 843/4.9=1 H GLY 57 - QB ALA 395 lone 6 90 - 6 - 4.8/8166=1, 400/234=1 Peak 8166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 3.94 A): 3 out of 16 assignments used, quality = 0.76: HA TYR 52 + QB ALA 95 OK 48 100 - 48 - 3.0/1727=15, 2.5/1713=13...(12) HA TYR 52 + QB ALA 395 OK 48 100 - 48 - 3.0/1727=15, 2.5/1713=14...(10) HD2 PRO 58 + QB ALA 95 OK 14 97 - 14 - 2180/8176=3, 41/8175=3 HA GLN 64 - QB ALA 95 poor 9 87 - 11 - 3.6/8173=3, 2071/8164=1 HD2 PRO 58 - QB ALA 395 lone 9 97 - 10 - 1.8/1715=1, 41/246=1 HA GLN 64 - QB ALA 395 lone 7 87 - 9 - 3.6/8173=3, 2.9/1726=1 HA ALA 63 - QB ALA 95 lone 3 100 - 3 - 3.6/1726=1 HA GLU 114 - QB ALA 95 lone 3 92 - 3 - HA ALA 63 - QB ALA 395 lone 3 100 - 3 - HA GLU 114 - QB ALA 395 lone 2 92 - 2 - HA ARG 74 - QB ALA 95 lone 2 57 - 4 - 3.8/1716=1 HA ARG 74 - QB ALA 395 lone 2 57 - 3 - 3.8/1716=1 HA ALA 102 - QB ALA 95 lone 1 57 - 2 - HA ALA 102 - QB ALA 395 lone 1 57 - 1 - HA GLU 85 - QB ALA 395 lone 1 60 - 1 - HA GLU 85 - QB ALA 95 lone 1 60 - 1 - Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.37 A): 3 out of 20 assignments used, quality = 0.97: HA3 GLY 94 + QB ALA 95 OK 87 100 - 88 - 4.9=71, 3.6/1111=23...(9) HA2 GLY 94 + QB ALA 95 OK 57 65 - 87 - 4.9=71, 3.6/1111=23...(9) HA3 GLY 94 + QB ALA 395 OK 51 100 - 51 - 2.9/1725=12, 3.6/1111=9...(12) HA2 GLY 94 - QB ALA 395 OK 31 65 - 48 - 2.9/1725=12, 3.6/1111=9...(11) HA LEU 62 - QB ALA 395 OK 11 100 - 11 - 2.9/1726=2, 1852/3.5=1 HA LEU 62 - QB ALA 95 OK 10 100 - 10 - 2.9/1726=2, 1852/3.6=1 HA LEU 45 - QB ALA 395 OK 10 81 - 13 - ~130=2, 3.0/686=2, 748=1 HA LEU 45 - QB ALA 95 poor 10 81 - 12 - 3.0/686=2, ~130=2 HA ARG 66 - QB ALA 395 lone 9 90 - 10 - 2.5/3310=2 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 ARG 66 - QB ALA 95 lone 8 90 - 9 - 2.5/3310=2 HA VAL 104 - QB ALA 395 lone 5 94 - 5 - 461/3.5=1, 3341/4.9=1 HA GLU 113 - QB ALA 395 lone 4 93 - 5 - HA VAL 104 - QB ALA 95 lone 4 94 - 4 - 461/3.6=1 HA GLU 113 - QB ALA 95 lone 4 93 - 4 - HD3 PRO 112 - QB ALA 395 lone 4 78 - 5 - HD3 PRO 112 - QB ALA 95 lone 4 78 - 5 - HA LEU 84 - QB ALA 95 lone 3 81 - 4 - HA LEU 84 - QB ALA 395 lone 3 81 - 4 - Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.01 A): 4 out of 12 assignments used, quality = 0.68: QD1 LEU 65 + QB ALA 95 OK 36 97 - 37 - 2.1/1711=12, 284/8165=5...(9) QD1 LEU 65 + QB ALA 395 OK 32 97 - 33 - 2.1/1711=11, 2395/3.5=4...(9) QD1 LEU 87 + QB ALA 95 OK 15 71 - 21 - 3.1/8172=6, ~847=2...(7) QD1 LEU 87 + QB ALA 395 OK 14 71 - 20 - 3.1/8172=6, ~847=2...(7) ?HB3 LEU 73 - QB ALA 95 lone 7 96 - 8 - ?HB3 LEU 73 - QB ALA 395 lone 6 96 - 6 - HG LEU 73 - QB ALA 95 lone 5 65 - 8 - 3.0/8170=4, ~1113=1 HG LEU 73 - QB ALA 395 lone 4 65 - 7 - 3.0/8170=3, ~1113=1 QD2 LEU 89 - QB ALA 95 lone 4 65 - 6 - 4.8/1725=1 QD2 LEU 89 - QB ALA 395 lone 4 65 - 6 - 4.8/1725=1 QD1 LEU 84 - QB ALA 95 lone 3 71 - 5 - QD1 LEU 84 - QB ALA 395 lone 3 71 - 4 - Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.53 A): 4 out of 6 assignments used, quality = 0.86: QD2 LEU 65 + QB ALA 95 OK 53 99 - 54 - 8299/3.6=16, 2.1/1712=12...(13) QD2 LEU 65 + QB ALA 395 OK 50 99 - 50 - 8299/3.5=16, 2.1/1712=10...(13) HG2 ARG 44 + QB ALA 95 OK 25 96 - 26 - 4.0/8173=8, 3.0/1825=3...(7) HG2 ARG 44 + QB ALA 395 OK 23 96 - 24 - 4.0/8173=8, 3.0/1825=3...(6) ?HB3 LEU 73 - QB ALA 95 lone 7 82 - 9 - 1113/2.9=3, 281/8165=1 ?HB3 LEU 73 - QB ALA 395 lone 6 82 - 7 - 1113/2.9=3 Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.44 A): 4 out of 4 assignments used, quality = 0.63: QD1 LEU 68 + QB ALA 95 OK 32 92 - 35 - 2.1/1528=8, 2510/8165=7...(10) QD1 LEU 68 + QB ALA 395 OK 28 92 - 30 - 2.1/1528=7, 2.1/2504=5...(10) ?HB3 LEU 73 + QB ALA 95 OK 15 100 - 14 - 279/8165=4, 269/8164=3 ?HB3 LEU 73 + QB ALA 395 OK 11 100 - 11 - 279/278=2, 269/1723=1 Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.38 A): 8 out of 26 assignments used, quality = 0.84: HB2 LEU 93 + QB ALA 95 OK 26 85 - 30 - 2.9/3274=8, 4.6/1725=8...(8) HB2 LEU 93 + QB ALA 395 OK 25 85 - 30 - 4.6/1725=8, 2.9/3274=7...(8) HB2 LEU 65 + QB ALA 95 OK 25 100 - 25 - 3.1/1711=11, 3.1/1712=9 HB2 LEU 65 + QB ALA 395 OK 24 100 - 24 - 3.1/1711=10, 3.1/1712=8 HB3 GLU 125 + QB ALA 395 OK 17 93 - 19 - 3.6/8161=13, 2.5/8172=4 HB3 GLU 125 + QB ALA 95 OK 17 93 - 19 - 3.6/8161=13, 2.5/8172=4 HB3 GLN 101 + QB ALA 395 OK 13 100 - 13 - 4.5/1720=4, 4.5/1724=2...(6) HB3 GLN 101 + QB ALA 95 OK 13 100 - 13 - 4.5/1720=4, 4.5/1724=2...(6) QB ARG 46 - QB ALA 95 lone 3 71 - 5 - 4.0/678=1 QB ARG 46 - QB ALA 395 lone 3 71 - 5 - 4.0/678=1 HB2 ARG 74 - QB ALA 95 lone 3 63 - 4 - 4.8/1716=1 HB2 ARG 74 - QB ALA 395 lone 2 63 - 4 - 4.8/1716=1 QB ARG 70 - QB ALA 95 lone 2 60 - 3 - ~1115=1 QB ARG 70 - QB ALA 395 lone 2 60 - 3 - ~1115=1 HG LEU 122 - QB ALA 95 lone 2 92 - 2 - HG LEU 122 - QB ALA 395 lone 2 92 - 2 - HG LEU 118 - QB ALA 95 lone 2 92 - 2 - HG LEU 118 - QB ALA 395 lone 1 92 - 2 - HB2 GLU 53 - QB ALA 95 lone 1 73 - 2 - HB2 GLU 53 - QB ALA 395 lone 1 73 - 2 - HB VAL 104 - QB ALA 395 lone 1 90 - 2 - HB VAL 104 - QB ALA 95 lone 1 90 - 1 - HB3 GLU 81 - QB ALA 95 lone 1 97 - 1 - HB3 GLU 81 - QB ALA 395 lone 1 97 - 1 - QB ARG 123 - QB ALA 95 lone 1 73 - 1 - QB ARG 123 - QB ALA 395 lone 1 73 - 1 - Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.50 A): 4 out of 16 assignments used, quality = 0.55: HB2 LEU 87 + QB ALA 395 OK 24 100 - 24 - 350/2.1=4, 3.1/1712=4...(9) HB2 LEU 87 + QB ALA 95 OK 24 100 - 24 - 350/2.1=4, 3.1/1712=4...(9) QG GLU 125 + QB ALA 395 OK 12 73 - 16 - 4.4/8161=12, 2.5/8171=3 QG GLU 125 + QB ALA 95 OK 12 73 - 16 - 4.4/8161=12, 2.5/8171=3 HB VAL 88 - QB ALA 395 lone 4 100 - 4 - 1165/1728=1 HB VAL 88 - QB ALA 95 lone 4 100 - 4 - 1165/1728=1 HB2 PRO 126 - QB ALA 95 lone 3 90 - 3 - 3.0/1715=1 HB2 PRO 126 - QB ALA 395 lone 3 90 - 3 - 3.0/1715=1 QG GLU 99 - QB ALA 95 lone 1 97 - 1 - QG GLU 99 - QB ALA 395 lone 1 97 - 1 - QB GLN 107 - QB ALA 95 lone 1 60 - 2 - QB GLN 107 - QB ALA 395 lone 1 60 - 2 - HG2 GLU 41 - QB ALA 95 lone 1 96 - 1 - HG2 GLU 41 - QB ALA 395 lone 1 96 - 1 - HG3 GLU 60 - QB ALA 95 lone 1 68 - 1 - HG3 GLU 60 - QB ALA 395 lone 1 68 - 1 - Peak 8173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.63 A): 0 out of 10 assignments used, low quality = 0.29: HA ARG 44 - QB ALA 95 OK 16 94 - 17 - 4.0/1711=3, 1182/3.6=3...(8) HA ARG 44 - QB ALA 395 OK 16 94 - 17 - 1182/3.5=3, 4.0/1711=2...(8) HG2 GLN 64 - QB ALA 95 lone 7 99 - 7 - 1182/3.6=2, 3.6/8166=1 HG2 GLN 64 - QB ALA 395 lone 6 99 - 6 - 1182/3.5=2, 3.6/8166=1 HB3 ASP 120 - QB ALA 95 lone 3 100 - 3 - HB3 ASP 120 - QB ALA 395 lone 3 100 - 3 - HG2 GLN 71 - QB ALA 395 lone 3 93 - 3 - HG2 GLN 71 - QB ALA 95 lone 3 93 - 3 - QB PRO 40 - QB ALA 395 lone 2 90 - 2 - QB PRO 40 - QB ALA 95 lone 2 90 - 2 - Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.75 A): 2 out of 6 assignments used, quality = 0.65: HB3 HIS 51 + QB ALA 95 OK 41 99 - 42 - 3.0/1718=14, 4.1/1727=10...(9) HB3 HIS 51 + QB ALA 395 OK 41 99 - 42 - 3.0/1718=15, 4.1/1727=10...(8) HB3 CYS 49 - QB ALA 395 lone 7 89 - 8 - 4.4/777=5, 4.0/763=1 HB3 CYS 49 - QB ALA 95 lone 6 89 - 7 - 4.4/777=3, 4.0/763=1 QD ARG 48 - QB ALA 395 lone 2 71 - 3 - QD ARG 48 - QB ALA 95 lone 2 71 - 3 - Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.41 A): 4 out of 12 assignments used, quality = 0.99: HB3 LEU 96 + QD2 LEU 96 OK 84 84 - 100 - 3.1=100 HB3 LEU 96 + QD2 LEU 396 OK 83 84 - 98 - 908=21, 1.8/910=20...(44) QD1 LEU 93 + QD2 LEU 96 OK 49 100 - 49 - 4.0/3260=12, ~3318=12...(15) QD1 LEU 93 + QD2 LEU 396 OK 49 100 - 49 - ~3318=11, 4.0/3260=11...(15) QD1 LEU 118 - QD2 LEU 96 lone 10 99 - 10 - QD1 LEU 118 - QD2 LEU 396 lone 10 99 - 10 - QD2 LEU 118 - QD2 LEU 96 lone 7 73 - 10 - QD2 LEU 118 - QD2 LEU 396 lone 7 73 - 10 - QD2 LEU 68 - QD2 LEU 96 poor 7 57 - 12 - 4.0/8180=1 QD2 LEU 68 - QD2 LEU 396 poor 6 57 - 11 - 4.0/8180=1 ?HB3 LEU 73 - QD2 LEU 96 lone 5 100 - 5 - ?HB3 LEU 73 - QD2 LEU 396 lone 5 100 - 5 - Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.33 A): 4 out of 26 assignments used, quality = 0.96: HG3 PRO 97 + QD2 LEU 396 OK 73 95 - 77 - 2.3/3414=18, 2.3/3413=18...(23) HG3 PRO 97 + QD2 LEU 96 OK 61 95 - 64 - 2.3/3414=19, 2.3/3413=19...(16) HB3 PRO 58 + QD2 LEU 96 OK 42 94 - 45 - 245/8183=3, 2173/8182=3...(26) HB3 PRO 58 + QD2 LEU 396 OK 41 94 - 44 - ~8242=2, ~3324=2...(26) QB GLN 105 - QD2 LEU 96 OK 29 99 - 29 - 4.5/3592=12, ~1220=6...(6) QB GLN 105 - QD2 LEU 396 OK 29 99 - 29 - 4.5/3592=12, ~1220=6...(6) QB PRO 75 - QD2 LEU 396 OK 16 100 - 16 - 2696/2.1=4, ~2692=3...(6) QB PRO 75 - QD2 LEU 96 OK 16 100 - 16 - 2696/2.1=4, ~2692=3...(6) HB2 PRO 112 - QD2 LEU 96 OK 16 97 - 16 - 3379/4.7=1, 3801/4.7=1 HB2 PRO 112 - QD2 LEU 396 OK 16 97 - 16 - 3379/4.8=1, 3801/4.8=1 HG2 PRO 109 - QD2 LEU 396 poor 10 86 - 11 - 3410=2, 2.3/1746=1 HG2 PRO 109 - QD2 LEU 96 poor 10 86 - 11 - 3410=2, 2.3/1746=1 HG3 PRO 98 - QD2 LEU 396 poor 9 93 - 10 - 3402/4.8=2, 3410=2, ~3589=1 QB GLU 114 - QD2 LEU 396 poor 9 68 - 13 - 3880/3.1=1, ~927=1...(4) QB GLU 114 - QD2 LEU 96 poor 9 68 - 13 - ~927=1, 3880/3.1=1...(4) HG3 PRO 98 - QD2 LEU 96 lone 9 93 - 9 - 3410=1, 3402/4.7=1 HB2 GLU 125 - QD2 LEU 396 poor 8 60 - 14 - 1.8/4064=3, ~4065=2...(6) HB2 GLU 125 - QD2 LEU 96 poor 8 60 - 14 - 1.8/4064=3, ~4065=2...(5) QB GLN 59 - QD2 LEU 396 lone 8 78 - 10 - 3.9/3347=2, 3.9/3350=2...(4) QB GLN 59 - QD2 LEU 96 lone 8 78 - 10 - 3.9/3347=2, 3.9/3350=2...(4) QG PRO 126 - QD2 LEU 96 lone 5 82 - 6 - QG PRO 126 - QD2 LEU 396 lone 5 82 - 6 - HB3 PRO 38 - QD2 LEU 96 lone 3 98 - 3 - HB3 PRO 38 - QD2 LEU 396 lone 3 98 - 3 - HG3 PRO 40 - QD2 LEU 96 lone 1 75 - 2 - HG3 PRO 40 - QD2 LEU 396 lone 1 75 - 2 - Peak 8179 from fc12no.peaks (2.77, -0.07, 21.49 ppm; 4.16 A): 4 out of 8 assignments used, quality = 0.91: QB TYR 52 + QD2 LEU 396 OK 70 93 - 76 - 2.1/252=26, 2060=19...(19) QB TYR 52 + QD2 LEU 96 OK 61 93 - 66 - 2.1/252=18, 2060=15...(18) HD3 ARG 78 + QD2 LEU 96 OK 14 100 - 14 - 3343/3.7=3, 3382/4.7=1 HD3 ARG 78 + QD2 LEU 396 OK 14 100 - 14 - 3343/4.0=2, 3382/4.8=1 HB3 TRP 72 - QD2 LEU 96 lone 7 99 - 7 - HB3 TRP 72 - QD2 LEU 396 lone 7 99 - 7 - HB2 ASP 37 - QD2 LEU 96 lone 2 78 - 3 - HB2 ASP 37 - QD2 LEU 396 lone 2 78 - 3 - Peak 8180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.14 A): 2 out of 16 assignments used, quality = 1.00: HA LEU 96 + QD2 LEU 96 OK 98 98 - 100 - 3.7=100 HA LEU 96 + QD2 LEU 396 OK 92 98 - 94 - 3312=23, 2.9/1189=16...(34) HA LEU 68 - QD2 LEU 396 OK 13 97 - 14 - 914/3.1=2, 927/2.1=1...(5) HA LEU 68 - QD2 LEU 96 OK 13 97 - 14 - 914/3.1=2, 927/2.1=1...(5) HA ALA 43 - QD2 LEU 96 poor 10 97 - 10 - ~1626=2, 1580/4.7=2 HA ALA 43 - QD2 LEU 396 lone 10 97 - 10 - ~1626=2, 1580/4.8=2 HA GLU 85 - QD2 LEU 396 lone 9 90 - 10 - 3032/3.1=2, ~3033=1, 927/2.1=1 HA GLU 85 - QD2 LEU 96 lone 9 90 - 10 - 3032/3.1=2, 927/2.1=1, ~3033=1 HA2 GLY 39 - QD2 LEU 396 lone 8 99 - 8 - 3383/4.8=1 HA2 GLY 39 - QD2 LEU 96 lone 8 99 - 8 - 3383/4.7=1 HA GLU 114 - QD2 LEU 396 poor 7 57 - 11 - 927/2.1=2 HA GLU 114 - QD2 LEU 96 poor 6 57 - 11 - 927/2.1=2 HA ALA 42 - QD2 LEU 396 lone 5 100 - 5 - 1580/4.8=1 HA ALA 42 - QD2 LEU 96 lone 5 100 - 5 - 1580/4.7=1 HA GLU 90 - QD2 LEU 396 lone 3 82 - 3 - 3.6/3351=2 HA GLU 90 - QD2 LEU 96 lone 3 82 - 3 - 3.6/3351=2 Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.48 A): 4 out of 30 assignments used, quality = 1.00: HD2 PRO 97 + QD2 LEU 96 OK 93 96 - 97 - 4.7=87, 1.8/3414=22...(30) HD2 PRO 97 + QD2 LEU 396 OK 90 96 - 93 - 3413=23, 1.8/3414=21...(37) HA VAL 104 + QD2 LEU 96 OK 58 97 - 60 - 2.3/3592=19, ~3591=12...(11) HA VAL 104 + QD2 LEU 396 OK 57 97 - 59 - 2.3/3592=19, ~3591=12...(11) HA3 GLY 94 - QD2 LEU 396 OK 43 84 - 51 - 3.6/1112=14, 4.9/3311=11...(12) HD3 PRO 58 - QD2 LEU 96 OK 43 98 - 44 - 8242/3.1=5, 2160/8182=4...(19) HA3 GLY 94 - QD2 LEU 96 OK 43 84 - 51 - 3.6/1112=13, 4.9/3311=11...(12) HD3 PRO 58 - QD2 LEU 396 OK 42 98 - 43 - 8242/3.1=5, 2161/252=4...(19) HA ARG 66 - QD2 LEU 396 OK 26 99 - 27 - 8155/2.1=5, 182/2.1=2...(10) HA ARG 66 - QD2 LEU 96 OK 26 99 - 27 - 8155/2.1=4, 182/2.1=2...(10) HA GLU 113 - QD2 LEU 96 OK 23 98 - 24 - 8155/2.1=12, 8155/3314=2...(5) HA GLU 113 - QD2 LEU 396 OK 23 98 - 23 - 8155/2.1=11, 8155/3314=2...(5) HD3 PRO 112 - QD2 LEU 96 OK 17 100 - 17 - 1108/4.7=1, 3.0/8178=1 HD3 PRO 112 - QD2 LEU 396 OK 17 100 - 17 - 1108/4.8=1, 3.0/8178=1 HA GLU 54 - QD2 LEU 96 OK 14 73 - 19 - 2183/8182=5, 2184/8183=4...(4) HA GLU 54 - QD2 LEU 396 OK 12 73 - 16 - 2183/240=3, 2184/252=3...(4) HD2 PRO 126 - QD2 LEU 96 OK 10 91 - 11 - 4.8/4064=2, 4.8/4060=2 HD2 PRO 126 - QD2 LEU 396 OK 10 91 - 11 - 4.8/4064=2, 4.8/4060=2 HA LEU 62 - QD2 LEU 396 poor 9 68 - 13 - ~3357=3, ~886=1 HA LEU 62 - QD2 LEU 96 poor 9 68 - 13 - ~3357=3, ~886=1 HD3 PRO 98 - QD2 LEU 396 poor 7 62 - 12 - 1108/4.8=3, 3.8/1747=2 HA LYS 80 - QD2 LEU 396 lone 6 88 - 7 - HA LYS 80 - QD2 LEU 96 lone 6 88 - 7 - HD3 PRO 98 - QD2 LEU 96 poor 6 62 - 10 - 3.8/1747=2, 2.3/3410=1 HA2 GLY 110 - QD2 LEU 96 lone 3 95 - 3 - HA2 GLY 110 - QD2 LEU 396 lone 3 95 - 3 - HA ARG 48 - QD2 LEU 96 lone 2 65 - 3 - HA ARG 48 - QD2 LEU 396 lone 2 65 - 3 - HA GLU 81 - QD2 LEU 96 lone 1 68 - 1 - HA GLU 81 - QD2 LEU 396 lone 1 68 - 1 - Peak 8184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.44 A): 6 out of 24 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 373 OK 79 90 - 88 - 2.1/3134=22, 3132=21...(26) HG LEU 87 + QD2 LEU 73 OK 79 90 - 88 - 2.1/3134=22, 3132=21...(26) HG LEU 84 + QD2 LEU 373 OK 74 97 - 77 - 2.1/3067=22, ~8312=18...(20) HG LEU 84 + QD2 LEU 73 OK 74 97 - 76 - 2.1/3067=21, ~8312=17...(20) HG LEU 86 + QD2 LEU 373 OK 58 85 - 68 - 2.1/3068=23, 3066=18...(16) HG LEU 86 + QD2 LEU 73 OK 58 85 - 68 - 2.1/3068=23, 3066=17...(16) HG3 PRO 112 - QD2 LEU 73 OK 41 97 - 42 - 3747/2.1=7, ~3753=5...(17) HG3 PRO 112 - QD2 LEU 373 OK 41 97 - 42 - 3747/2.1=7, ~3753=5...(17) HB ILE 100 - QD2 LEU 373 OK 24 95 - 24 - 3463/3.1=3, ~3462=3...(11) HB ILE 100 - QD2 LEU 73 OK 23 95 - 24 - 3463/3.1=3, ~3462=3...(11) HG2 GLN 91 - QD2 LEU 373 OK 19 85 - 22 - 1404/3.9=5, 1.8/1781=3...(8) HG2 GLN 91 - QD2 LEU 73 OK 16 85 - 18 - 1404/4.1=4, 1.8/1781=3...(6) HG2 ARG 103 - QD2 LEU 373 OK 13 92 - 14 - 3066=2, 2.5/8185=1...(4) HG2 ARG 103 - QD2 LEU 73 OK 13 92 - 14 - 3066=2, 2.5/8185=1...(4) HB3 ARG 74 - QD2 LEU 373 OK 10 68 - 15 - 4.0/1001=12 HB3 ARG 74 - QD2 LEU 73 poor 9 68 - 14 - 4.0/1001=11 HG2 ARG 123 - QD2 LEU 373 lone 7 97 - 7 - 3066=2 HG2 ARG 123 - QD2 LEU 73 lone 6 97 - 6 - 3066=1 HB3 ARG 124 - QD2 LEU 373 lone 4 71 - 5 - HB3 ARG 124 - QD2 LEU 73 lone 4 71 - 5 - HB3 GLU 41 - QD2 LEU 373 lone 1 63 - 2 - HB3 GLU 41 - QD2 LEU 73 lone 1 63 - 2 - HB2 LEU 122 - QD2 LEU 373 lone 1 63 - 2 - HB2 LEU 122 - QD2 LEU 73 lone 1 63 - 2 - Peak 8185 from fc12no.peaks (3.25, -0.63, 21.81 ppm; 4.53 A): 2 out of 16 assignments used, quality = 0.95: HA LEU 73 + QD2 LEU 73 OK 80 80 - 100 - 4.1=100 HA LEU 73 + QD2 LEU 373 OK 76 80 - 96 - 238=19, 3.0/106=18...(35) HB2 PHE 50 - QD2 LEU 373 OK 20 96 - 20 - 2013/3.1=5, ~279=4...(7) HB2 PHE 50 - QD2 LEU 73 OK 19 96 - 20 - 2013/3.1=5, ~279=3...(6) HD2 ARG 70 - QD2 LEU 373 OK 16 63 - 25 - 239/3.1=3, 1899/3.1=2...(14) HD2 ARG 70 - QD2 LEU 73 OK 16 63 - 25 - 239/3.1=2, 1899/3.1=2...(13) QD ARG 103 - QD2 LEU 373 OK 13 93 - 14 - 2.5/3066=2, 3561/4.8=2...(4) QD ARG 103 - QD2 LEU 73 OK 13 93 - 14 - 2.5/3066=2, 3561/4.5=2...(4) HD3 PRO 97 - QD2 LEU 373 OK 12 82 - 14 - 3376/3.1=2, ~3415=2...(5) HD3 PRO 97 - QD2 LEU 73 OK 12 82 - 14 - 3376/3.1=2, ~3415=2...(5) HD2 ARG 108 - QD2 LEU 373 OK 11 83 - 13 - 3656/4.8=5, 3655/1001=2...(4) HD2 ARG 108 - QD2 LEU 73 OK 11 83 - 13 - 3656/4.5=5, 3655/1001=2...(4) HB2 PHE 47 - QD2 LEU 373 lone 7 80 - 8 - 4.2/1790=1, 5.8/1786=1 HB2 PHE 47 - QD2 LEU 73 lone 7 80 - 8 - 4.2/1790=1, 5.8/1786=1 QD ARG 46 - QD2 LEU 73 lone 3 97 - 3 - QD ARG 46 - QD2 LEU 373 lone 3 97 - 3 - Peak 8186 from fc12no.peaks (0.74, -0.63, 21.81 ppm; 3.73 A): 4 out of 12 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 373 OK 77 95 - 81 - 3133=22, 2.1/3134=18...(23) QD1 LEU 87 + QD2 LEU 73 OK 77 95 - 81 - 3133=22, 2.1/3134=18...(24) QD1 LEU 84 + QD2 LEU 373 OK 72 95 - 76 - 3067=23, 8312/2.1=23...(23) QD1 LEU 84 + QD2 LEU 73 OK 72 95 - 75 - 3067=23, 8312/2.1=22...(24) QD1 LEU 65 - QD2 LEU 373 OK 37 95 - 39 - 2361/2.1=6, ~2374=3...(11) QD1 LEU 65 - QD2 LEU 73 OK 37 95 - 39 - 2361/2.1=6, ~2375=3...(11) QD2 LEU 89 - QD2 LEU 373 OK 11 94 - 12 - 1918/2.1=1, 2.1/1931=1 QD2 LEU 89 - QD2 LEU 73 OK 11 94 - 12 - 1918/2.1=1, 2.1/1931=1 ?HB3 LEU 73 - QD2 LEU 373 OK 10 91 - 11 - 1918/2.1=1, 1901/3.1=1 ?HB3 LEU 73 - QD2 LEU 73 OK 10 91 - 11 - 1918/2.1=1, 1901/3.1=1 QD2 LEU 45 - QD2 LEU 73 poor 10 83 - 12 - 2.1/1931=1 QD2 LEU 45 - QD2 LEU 373 poor 10 83 - 12 - 2.1/1931=1 Peak 8187 from fc12no.peaks (0.90, -0.63, 21.81 ppm; 3.91 A): 5 out of 24 assignments used, quality = 0.92: QD2 LEU 86 + QD2 LEU 373 OK 59 95 - 62 - 2.1/3068=21, 2.1/3066=11...(22) QD2 LEU 86 + QD2 LEU 73 OK 59 95 - 62 - 2.1/3068=21, 2.1/3066=11...(22) QG1 VAL 88 + QD2 LEU 373 OK 21 93 - 23 - 8196/2.1=4, ~3148=3...(6) QG1 VAL 88 + QD2 LEU 73 OK 21 93 - 23 - 8196/2.1=4, ~3148=3...(6) QG2 ILE 100 + QD2 LEU 373 OK 19 97 - 20 - 1609/3.1=3, ~3462=2...(8) QG2 ILE 100 - QD2 LEU 73 OK 19 97 - 20 - 1609/3.1=3, ~3462=2...(8) QD1 ILE 100 - QD2 LEU 373 OK 15 83 - 18 - 2724/2.1=3, 2728/3.9=2...(8) QD1 ILE 100 - QD2 LEU 73 OK 15 83 - 18 - 2724/2.1=3, 2728/4.1=2...(7) HB3 LEU 96 - QD2 LEU 373 poor 9 71 - 13 - 905/3.1=2, ~911=2...(7) HB3 LEU 96 - QD2 LEU 73 poor 9 71 - 13 - 905/3.1=2, ~911=2...(7) QG2 VAL 77 - QD2 LEU 373 lone 9 92 - 9 - 1739/1001=1, 1739/1001=1 QG2 VAL 77 - QD2 LEU 73 lone 9 92 - 9 - 1739/1001=1, 1739/1001=1 QG1 VAL 77 - QD2 LEU 373 lone 8 96 - 8 - 8196/2.1=1 QG1 VAL 77 - QD2 LEU 73 lone 8 96 - 8 - 8196/2.1=1 QQG VAL 104 - QD2 LEU 373 poor 7 66 - 11 - 3591/3.1=3, ~3589=2...(4) QQG VAL 104 - QD2 LEU 73 poor 7 66 - 11 - 3591/3.1=3, ~3589=2...(4) QD2 LEU 118 - QD2 LEU 373 lone 2 82 - 3 - QD2 LEU 118 - QD2 LEU 73 lone 2 82 - 3 - ?HB3 LEU 73 - QD2 LEU 373 lone 2 97 - 2 - ?HB3 LEU 73 - QD2 LEU 73 lone 2 97 - 2 - QD2 LEU 122 - QD2 LEU 373 lone 2 55 - 3 - QD2 LEU 122 - QD2 LEU 73 lone 2 55 - 3 - QD1 LEU 122 - QD2 LEU 373 lone 1 58 - 2 - QD1 LEU 122 - QD2 LEU 73 lone 1 58 - 2 - Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.22 A): 2 out of 28 assignments used, quality = 0.99: HB VAL 119 + QG2 VAL 119 OK 97 97 - 100 - 2.1=100 HB VAL 119 + QG2 VAL 419 OK 68 97 - 70 - 550=16, 549/2.1=11...(17) HG2 PRO 58 - QG2 VAL 419 OK 30 83 - 36 - 2.3/2140=5, 2.3/1758=5...(12) HG2 PRO 58 - QG2 VAL 119 OK 29 83 - 36 - 2.3/1758=5, 2.3/2140=5...(12) HB2 PRO 38 - QG2 VAL 419 OK 23 93 - 25 - ~3962=7, 2.9/1759=3...(11) HB2 PRO 38 - QG2 VAL 119 OK 23 93 - 25 - ~3962=7, 2.9/1759=3...(11) HG2 PRO 97 - QG2 VAL 419 OK 12 100 - 12 - 2.3/1758=3, 3411/1753=1...(4) HG2 PRO 97 - QG2 VAL 119 OK 12 100 - 12 - 2.3/1758=3, 3429/8189=1...(4) QG GLU 54 - QG2 VAL 419 lone 8 89 - 8 - 2190/8189=1, 3.4/1758=1 QG GLU 54 - QG2 VAL 119 lone 7 89 - 8 - 2190/8189=1, 3.4/1758=1 HB2 LEU 89 - QG2 VAL 419 lone 5 92 - 6 - HB2 LEU 89 - QG2 VAL 119 lone 5 92 - 6 - HG3 GLU 114 - QG2 VAL 419 lone 5 97 - 5 - HG3 GLU 67 - QG2 VAL 419 lone 5 65 - 8 - 1.8/2457=1, 2.5/2463=1 HG3 GLU 114 - QG2 VAL 119 lone 5 97 - 5 - HG3 GLU 67 - QG2 VAL 119 lone 5 65 - 8 - 2.5/2463=1, 1.8/2457=1 HB2 GLN 64 - QG2 VAL 419 lone 4 100 - 4 - HB2 GLN 64 - QG2 VAL 119 lone 4 100 - 4 - HG2 PRO 40 - QG2 VAL 419 lone 3 93 - 3 - HG2 PRO 40 - QG2 VAL 119 lone 3 93 - 3 - HG3 GLU 85 - QG2 VAL 419 lone 2 78 - 2 - HG3 GLU 85 - QG2 VAL 119 lone 2 78 - 2 - QG GLU 125 - QG2 VAL 419 lone 1 76 - 2 - QG GLU 125 - QG2 VAL 119 lone 1 76 - 2 - QB GLN 107 - QG2 VAL 419 lone 1 87 - 1 - QB GLN 107 - QG2 VAL 119 lone 1 87 - 1 - HG3 GLU 76 - QG2 VAL 419 lone 1 100 - 1 - HG3 GLU 76 - QG2 VAL 119 lone 1 100 - 1 - Peak 8189 from fc12no.peaks (6.53, 0.98, 21.81 ppm; 3.63 A): 2 out of 2 assignments used, quality = 0.74: QE TYR 52 + QG2 VAL 119 OK 49 98 - 50 - 238=17, 2.2/250=11...(15) QE TYR 52 + QG2 VAL 419 OK 49 98 - 50 - 238=17, 2.2/250=11...(15) Peak 8190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.46 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 4.48 A): 8 out of 14 assignments used, quality = 0.77: H LEU 118 + QG2 VAL 419 OK 28 92 - 31 - 531/4.0=11, 8239/2.1=10...(4) H LEU 118 + QG2 VAL 119 OK 28 92 - 30 - 531/4.0=19, 8239/2.1=10 HE21 GLN 71 + QG2 VAL 419 OK 15 92 - 16 - 282=4, 1.7/281=4...(5) HE21 GLN 71 + QG2 VAL 119 OK 15 92 - 16 - 282=4, 1.7/281=4...(5) H ALA 43 + QG2 VAL 119 OK 13 97 - 13 - 2.9/1633=4, 3.0/1582=3...(4) H ALA 43 + QG2 VAL 419 OK 12 97 - 12 - 2.9/1633=3, 3.0/1582=2 H GLU 114 + QG2 VAL 119 OK 11 85 - 13 - 8239/2.1=4, ~3881=3, 3.0/1760=2 H GLU 114 + QG2 VAL 419 OK 10 85 - 12 - 8239/2.1=4, ~3881=3, 3.0/1760=2 H GLU 85 - QG2 VAL 419 lone 4 73 - 5 - 1089/2.1=1 H GLU 85 - QG2 VAL 119 lone 4 73 - 5 - 1089/2.1=1 H GLN 82 - QG2 VAL 419 lone 4 100 - 4 - H GLN 82 - QG2 VAL 119 lone 4 100 - 4 - H ALA 42 - QG2 VAL 119 lone 2 65 - 3 - 2.9/1582=1 H ALA 42 - QG2 VAL 419 lone 2 65 - 2 - Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.60 A): 2 out of 6 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 - 100 - 4.1=100 H ASP 120 + QG2 VAL 419 OK 84 100 - 84 - 3.0/1761=18, 806=18...(18) H ALA 55 - QG2 VAL 419 OK 13 98 - 13 - 3968/2.1=3, 3.6/1758=2...(5) H ALA 55 - QG2 VAL 119 OK 12 98 - 12 - 3968/2.1=3, 3.6/1758=2...(5) H ARG 48 - QG2 VAL 419 lone 6 78 - 8 - 4.6/679=4 H ARG 48 - QG2 VAL 119 lone 6 78 - 8 - 4.6/679=4 Peak 8193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.30 A): 0 out of 8 assignments used, low quality = 0.41: QD1 LEU 96 - QG1 VAL 388 OK 23 87 - 27 - 3319/2.1=4, 2.1/3147=3...(8) QD1 LEU 96 - QG1 VAL 88 OK 23 87 - 27 - 3319/2.1=3, 2.1/3147=3...(9) QD1 LEU 96 - QG1 VAL 377 lone 6 86 - 7 - QD1 LEU 96 - QG1 VAL 77 lone 6 86 - 7 - ?HB3 LEU 73 - QG1 VAL 88 lone 4 74 - 5 - ?HB3 LEU 73 - QG1 VAL 388 lone 4 74 - 5 - ?HB3 LEU 73 - QG1 VAL 377 lone 1 73 - 2 - ?HB3 LEU 73 - QG1 VAL 77 lone 1 73 - 2 - Peak 8194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.80 A): 2 out of 28 assignments used, quality = 1.00: HA VAL 77 + QG1 VAL 77 OK 99 99 - 100 - 3.2=100 HA VAL 77 + QG1 VAL 377 OK 70 99 - 71 - 263/2.1=13, 670/2.1=11...(24) HA PRO 126 - QG1 VAL 388 OK 20 100 - 20 - 580/2.1=3, 2.3/3146=3...(10) HA PRO 126 - QG1 VAL 88 OK 20 100 - 20 - 580/2.1=3, 2.3/3146=2...(9) HA SER 79 - QG1 VAL 377 OK 15 94 - 16 - ~2766=4, 3.0/2765=3...(6) HA SER 79 - QG1 VAL 77 OK 14 94 - 15 - ~2766=4, 3.0/2765=3...(6) HA PHE 47 - QG1 VAL 388 OK 13 100 - 13 - 3.7/2761=8, 7.2/293=2 HA PHE 47 - QG1 VAL 88 OK 12 100 - 13 - 3.7/2761=7, 7.2/293=2 HA VAL 77 - QG1 VAL 388 lone 10 99 - 9 - ~2777=2, 264=1 HA VAL 77 - QG1 VAL 88 lone 9 99 - 9 - ~2777=2, 264=1 HA PRO 109 - QG1 VAL 377 poor 8 57 - 15 - 2.3/3685=2, 2.3/3689=2...(6) HA PRO 109 - QG1 VAL 77 poor 8 57 - 14 - 2.3/3685=2, 2.3/3689=2...(6) HB2 SER 79 - QG1 VAL 377 lone 8 94 - 9 - 3.6/2765=2, ~1735=2, 670/2.1=1 HA PHE 47 - QG1 VAL 377 lone 8 100 - 8 - 3.7/2761=2, 670/2.1=1, ~1734=1 HB2 SER 79 - QG1 VAL 77 lone 8 94 - 8 - 3.6/2765=2, ~1735=2, 670/2.1=1 HA PHE 47 - QG1 VAL 77 lone 8 100 - 8 - 3.7/2761=2, 670/2.1=1, ~1734=1 HA PRO 126 - QG1 VAL 377 lone 6 99 - 6 - HA PRO 126 - QG1 VAL 77 lone 6 99 - 6 - HA PRO 109 - QG1 VAL 388 lone 5 57 - 9 - 2.3/3685=1, 2.3/3689=1 HA PRO 109 - QG1 VAL 88 lone 5 57 - 9 - 2.3/3685=1, 2.3/3689=1 HA SER 79 - QG1 VAL 388 lone 4 95 - 4 - 3.0/2765=1, ~3163=1 HA SER 79 - QG1 VAL 88 lone 4 95 - 4 - 3.0/2765=1, ~3163=1 HA3 GLY 57 - QG1 VAL 377 lone 4 98 - 4 - HA3 GLY 57 - QG1 VAL 77 lone 4 98 - 4 - HA3 GLY 57 - QG1 VAL 388 lone 2 98 - 2 - 3.7/8242=1 HA3 GLY 57 - QG1 VAL 88 lone 2 98 - 2 - 3.7/8242=1 HB2 SER 79 - QG1 VAL 388 lone 2 95 - 2 - HB2 SER 79 - QG1 VAL 88 lone 2 95 - 2 - Peak 8195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.74 A): 4 out of 16 assignments used, quality = 0.65: H CYS 69 + QG1 VAL 388 OK 34 99 - 34 - 8235/2.1=11, ~8233=6...(8) H CYS 69 + QG1 VAL 88 OK 33 99 - 33 - 8235/2.1=10, ~8233=6...(7) H GLN 105 + QG1 VAL 388 OK 11 89 - 12 - 3.3/3600=2, 8235/2.1=1 H GLN 105 + QG1 VAL 88 OK 10 89 - 12 - 3.3/3600=2, 8235/2.1=1 H GLN 105 - QG1 VAL 377 lone 7 88 - 8 - 3.3/3600=1 H GLN 105 - QG1 VAL 77 lone 7 88 - 8 - 3.3/3600=1 H GLU 60 - QG1 VAL 388 lone 4 90 - 4 - H GLY 39 - QG1 VAL 388 lone 4 90 - 4 - H GLU 60 - QG1 VAL 88 lone 4 90 - 4 - H GLY 39 - QG1 VAL 88 lone 4 90 - 4 - H GLU 60 - QG1 VAL 377 lone 3 90 - 3 - H GLU 60 - QG1 VAL 77 lone 3 90 - 3 - H CYS 69 - QG1 VAL 377 lone 2 99 - 2 - H CYS 69 - QG1 VAL 77 lone 2 99 - 2 - H GLY 39 - QG1 VAL 377 lone 1 90 - 1 - H GLY 39 - QG1 VAL 77 lone 1 90 - 1 - Peak 8196 from fc12no.peaks (0.28, 0.90, 21.81 ppm; 3.01 A): 5 out of 16 assignments used, quality = 0.89: QD2 LEU 62 + QG1 VAL 388 OK 72 100 - 73 - 8207=44, 2.1/8300=25...(11) QD2 LEU 62 + QG1 VAL 88 OK 35 100 - 35 - 2262=6, 3148/2.1=5...(9) QD1 LEU 73 + QG1 VAL 388 OK 19 100 - 19 - 3148/2.1=3, 1124/4.0=2...(7) QD1 LEU 73 + QG1 VAL 88 OK 18 100 - 18 - 3148/2.1=3, 1124/4.0=2...(7) QD2 LEU 62 + QG1 VAL 377 OK 10 100 - 10 - 2262=2 QD2 LEU 62 - QG1 VAL 77 lone 10 100 - 10 - 2262=2 HB3 ARG 44 - QG1 VAL 388 lone 6 94 - 6 - HB3 ARG 44 - QG1 VAL 88 lone 5 94 - 6 - QD1 LEU 73 - QG1 VAL 377 lone 5 100 - 5 - QD1 LEU 73 - QG1 VAL 77 lone 5 100 - 5 - HB3 ARG 44 - QG1 VAL 377 lone 1 95 - 1 - HB3 ARG 44 - QG1 VAL 77 lone 1 95 - 1 - ?HB3 LEU 73 - QG1 VAL 388 lone 0 39 - 0 - ?HB3 LEU 73 - QG1 VAL 88 lone 0 39 - 0 - ?HB3 LEU 73 - QG1 VAL 77 lone 0 40 - 0 - ?HB3 LEU 73 - QG1 VAL 377 lone 0 40 - 0 - Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.65 A): 2 out of 20 assignments used, quality = 0.74: HB3 LEU 62 + QG1 VAL 388 OK 62 99 - 63 - 3.1/8207=29, 3.1/8300=27...(10) HB3 LEU 62 + QG1 VAL 88 OK 33 99 - 34 - 3.1/8196=6, 770/8300=5...(12) HB3 LEU 89 - QG1 VAL 388 poor 9 67 - 13 - 4.0/3166=3, 4.3/8205=3...(4) HB3 LEU 62 - QG1 VAL 377 lone 9 99 - 9 - 3.1/8196=2, 3.1/2270=1 HB3 LEU 89 - QG1 VAL 88 poor 8 67 - 13 - 4.0/3166=5, 4.3/8205=3 HB3 LEU 62 - QG1 VAL 77 lone 8 99 - 8 - 3.1/8196=2, 3.1/2270=1 HG3 GLN 91 - QG1 VAL 388 lone 5 62 - 8 - 5.1/1159=3 HG3 GLN 91 - QG1 VAL 88 lone 5 62 - 8 - 5.1/1159=3 QG2 THR 56 - QG1 VAL 88 lone 3 73 - 4 - ?HB3 LEU 73 - QG1 VAL 88 lone 3 86 - 3 - QG2 THR 56 - QG1 VAL 388 lone 3 73 - 4 - ?HB3 LEU 73 - QG1 VAL 388 lone 3 86 - 3 - HB3 LEU 89 - QG1 VAL 377 lone 2 68 - 3 - HB3 LEU 89 - QG1 VAL 77 lone 2 68 - 3 - QG2 THR 56 - QG1 VAL 377 lone 1 73 - 2 - QG2 THR 56 - QG1 VAL 77 lone 1 73 - 2 - HG3 GLN 91 - QG1 VAL 377 lone 1 63 - 1 - HG3 GLN 91 - QG1 VAL 77 lone 1 63 - 1 - ?HB3 LEU 73 - QG1 VAL 377 lone 1 87 - 1 - ?HB3 LEU 73 - QG1 VAL 77 lone 1 87 - 1 - Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.71 A): 6 out of 28 assignments used, quality = 0.93: QG ARG 66 + QG1 VAL 388 OK 46 84 - 55 - 2.1/3147=9, 2411/2.1=9...(18) QG ARG 66 + QG1 VAL 88 OK 46 84 - 55 - 2.1/3147=9, 2411/2.1=8...(16) HG12 ILE 100 + QG1 VAL 388 OK 39 99 - 39 - 8230/2.1=6, ~1610=6...(16) HG12 ILE 100 + QG1 VAL 88 OK 39 99 - 39 - 8230/2.1=6, ~1610=6...(16) HB2 LEU 96 + QG1 VAL 388 OK 18 62 - 30 - 3.1/8193=10, 3.0/3147=3...(12) HB2 LEU 96 + QG1 VAL 88 OK 18 62 - 30 - 3.1/8193=10, 3.0/3147=3...(12) HG12 ILE 100 - QG1 VAL 77 lone 7 100 - 7 - ~8116=1 HG12 ILE 100 - QG1 VAL 377 lone 7 100 - 7 - ~8116=1 HB3 LEU 122 - QG1 VAL 388 lone 6 100 - 6 - HB3 LEU 122 - QG1 VAL 88 lone 6 100 - 6 - QG ARG 66 - QG1 VAL 377 lone 5 85 - 6 - 4.3/2767=1 HB2 LEU 96 - QG1 VAL 377 lone 5 63 - 8 - 3.1/8193=3 QG ARG 74 - QG1 VAL 388 lone 5 93 - 6 - HB2 LEU 96 - QG1 VAL 77 lone 5 63 - 8 - 3.1/8193=3 QG ARG 66 - QG1 VAL 77 lone 5 85 - 6 - 4.3/2767=1 QG ARG 74 - QG1 VAL 88 lone 5 93 - 5 - QB ALA 63 - QG1 VAL 388 lone 5 75 - 6 - 2.9/8205=4 QB ALA 63 - QG1 VAL 88 lone 4 75 - 6 - 2.9/8205=3 HB3 LEU 122 - QG1 VAL 377 lone 3 100 - 3 - HB3 LEU 122 - QG1 VAL 77 lone 3 100 - 3 - QG ARG 74 - QG1 VAL 377 lone 3 93 - 4 - 4.2/1004=1 QG ARG 74 - QG1 VAL 77 lone 3 93 - 4 - 4.2/1004=1 QB ALA 63 - QG1 VAL 377 lone 1 76 - 2 - QB ALA 63 - QG1 VAL 77 lone 1 76 - 2 - ?HB3 LEU 73 - QG1 VAL 388 lone 0 52 - 1 - ?HB3 LEU 73 - QG1 VAL 88 lone 0 52 - 1 - ?HB3 LEU 73 - QG1 VAL 377 lone 0 52 - 0 - ?HB3 LEU 73 - QG1 VAL 77 lone 0 52 - 0 - Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.35 A): 4 out of 28 assignments used, quality = 0.89: QB ARG 66 + QG1 VAL 388 OK 55 91 - 61 - 2425/2.1=9, 3.3/2767=8...(22) QB ARG 66 + QG1 VAL 88 OK 54 91 - 60 - 2425/2.1=9, 3.3/2767=8...(20) HG LEU 96 + QG1 VAL 388 OK 28 100 - 29 - 2.1/8193=11, ~1744=3...(9) HG LEU 96 + QG1 VAL 88 OK 28 100 - 28 - 2.1/8193=11, ~1744=3...(9) HB3 PRO 109 - QG1 VAL 377 OK 17 97 - 17 - 3685=2, 1.8/3689=2...(7) HB3 PRO 109 - QG1 VAL 77 OK 16 97 - 17 - 3685=2, 1.8/3689=2...(7) QB ALA 61 - QG1 VAL 388 OK 15 88 - 17 - 1596/8300=3, 1595/8207=2...(5) QB ALA 61 - QG1 VAL 88 OK 14 88 - 16 - 1596/8300=3, 1595/8207=2...(4) HB3 PRO 109 - QG1 VAL 388 OK 11 97 - 12 - 3685=2, 1.8/3689=1 HB3 PRO 109 - QG1 VAL 88 OK 11 97 - 11 - 3685=2, 1.8/3689=1 HG LEU 96 - QG1 VAL 377 lone 8 100 - 8 - 2.1/8193=3 HG LEU 96 - QG1 VAL 77 lone 8 100 - 8 - 2.1/8193=3 QB ALA 61 - QG1 VAL 377 lone 7 89 - 8 - 2.9/2763=1 QB ALA 61 - QG1 VAL 77 lone 7 89 - 8 - QB ARG 66 - QG1 VAL 377 lone 6 92 - 6 - 3.3/2767=1 QB ARG 66 - QG1 VAL 77 lone 6 92 - 6 - 3.3/2767=1 HB2 LYS 80 - QG1 VAL 388 lone 5 100 - 5 - HB2 LYS 80 - QG1 VAL 88 lone 5 100 - 5 - HB2 LEU 122 - QG1 VAL 388 lone 2 62 - 3 - HB2 LEU 122 - QG1 VAL 88 lone 2 62 - 3 - HB2 LYS 80 - QG1 VAL 377 lone 2 100 - 2 - HB2 LYS 80 - QG1 VAL 77 lone 2 100 - 2 - HB2 LEU 122 - QG1 VAL 377 lone 1 63 - 2 - HB2 LEU 122 - QG1 VAL 77 lone 1 63 - 2 - HB2 ARG 124 - QG1 VAL 377 lone 1 81 - 2 - HB2 ARG 124 - QG1 VAL 77 lone 1 81 - 2 - HB2 ARG 124 - QG1 VAL 388 lone 0 80 - 1 - HB2 ARG 124 - QG1 VAL 88 lone 0 80 - 1 - Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.48 A): 6 out of 56 assignments used, quality = 0.91: HB VAL 88 + QG1 VAL 88 OK 57 57 - 100 - 2.1=100 HB VAL 88 + QG1 VAL 388 OK 35 57 - 61 - 2.1/3136=11, 3.0/677=8...(20) HG3 GLU 76 + QG1 VAL 377 OK 33 98 - 34 - 2753/2.1=6, 2753=6...(8) HG3 GLU 76 + QG1 VAL 77 OK 32 98 - 33 - 2753/2.1=6, 2753=6...(8) HB2 PRO 126 + QG1 VAL 388 OK 18 84 - 21 - 1.8/3689=3, 2.3/672=2...(10) HB2 PRO 126 + QG1 VAL 88 OK 17 84 - 20 - 1.8/3689=2, 2.3/672=2...(10) QB GLN 107 - QG1 VAL 88 lone 8 99 - 8 - 3.8/1244=1, 3.8/1240=1 QB GLN 107 - QG1 VAL 388 lone 8 99 - 8 - 3.8/1244=1, 3.8/1240=1 HG2 PRO 97 - QG1 VAL 388 lone 7 98 - 7 - HB2 LEU 89 - QG1 VAL 388 poor 7 65 - 11 - 4.0/3166=3, 4.3/8205=2...(4) HG2 PRO 97 - QG1 VAL 88 lone 7 98 - 7 - HG3 GLU 114 - QG1 VAL 377 lone 7 76 - 9 - 1.8/3879=2, 3876=2...(4) HG3 GLU 114 - QG1 VAL 77 lone 7 76 - 9 - 1.8/3879=2, 3876=2...(4) HB2 LEU 89 - QG1 VAL 88 poor 7 65 - 10 - 4.0/3166=5, 4.3/8205=2 QB GLN 107 - QG1 VAL 377 lone 7 99 - 7 - 4.0/1251=1 QB GLN 107 - QG1 VAL 77 lone 6 99 - 7 - 4.0/1251=1 HG3 GLU 114 - QG1 VAL 88 lone 6 75 - 8 - 1.8/3879=2, 2.5/3880=2...(4) HG3 GLU 114 - QG1 VAL 388 lone 6 75 - 8 - 1.8/3879=2, 2.5/3880=2, 3876=2 HB VAL 88 - QG1 VAL 377 poor 6 57 - 10 - 2.1/3136=2, 3.0/677=1 HB VAL 88 - QG1 VAL 77 poor 6 57 - 10 - 2.1/3136=2, 3.0/677=1 HB2 PRO 126 - QG1 VAL 377 lone 5 85 - 6 - HB2 PRO 126 - QG1 VAL 77 lone 5 85 - 6 - QG GLU 125 - QG1 VAL 388 lone 4 96 - 4 - 4.5/677=1 QG GLU 125 - QG1 VAL 88 lone 4 96 - 4 - 4.5/677=1 HB VAL 119 - QG1 VAL 388 lone 4 75 - 5 - 2.1/3136=1 HB VAL 119 - QG1 VAL 88 lone 4 75 - 5 - 2.1/3136=1 HG2 PRO 97 - QG1 VAL 377 lone 4 98 - 4 - HG2 PRO 97 - QG1 VAL 77 lone 4 98 - 4 - HG3 GLU 76 - QG1 VAL 388 lone 2 98 - 2 - HG3 GLU 76 - QG1 VAL 88 lone 2 98 - 2 - HB2 LEU 89 - QG1 VAL 377 lone 2 65 - 3 - HB2 LEU 89 - QG1 VAL 77 lone 2 65 - 3 - HG2 PRO 40 - QG1 VAL 388 lone 2 67 - 3 - HG2 PRO 40 - QG1 VAL 88 lone 2 67 - 2 - QG GLU 125 - QG1 VAL 377 lone 2 97 - 2 - QG GLU 125 - QG1 VAL 77 lone 2 97 - 2 - HB2 GLN 64 - QG1 VAL 388 lone 1 97 - 2 - HB2 GLN 64 - QG1 VAL 88 lone 1 97 - 1 - HG2 GLU 41 - QG1 VAL 388 lone 1 75 - 2 - HG2 GLU 41 - QG1 VAL 88 lone 1 75 - 2 - HB VAL 119 - QG1 VAL 377 lone 1 76 - 1 - HB VAL 119 - QG1 VAL 77 lone 1 76 - 1 - HB2 PRO 38 - QG1 VAL 388 lone 1 67 - 1 - HB2 PRO 38 - QG1 VAL 88 lone 1 67 - 1 - HB2 GLN 64 - QG1 VAL 377 lone 1 97 - 1 - HB2 GLN 64 - QG1 VAL 77 lone 1 97 - 1 - HG2 GLU 41 - QG1 VAL 377 lone 1 76 - 1 - HG2 GLU 41 - QG1 VAL 77 lone 1 76 - 1 - QG GLU 54 - QG1 VAL 388 lone 1 59 - 1 - QG GLU 54 - QG1 VAL 88 lone 1 59 - 1 - QG GLU 54 - QG1 VAL 377 lone 0 60 - 1 - QG GLU 54 - QG1 VAL 77 lone 0 60 - 1 - HB2 PRO 38 - QG1 VAL 377 lone 0 68 - 1 - HB2 PRO 38 - QG1 VAL 77 lone 0 68 - 1 - HG2 PRO 40 - QG1 VAL 377 lone 0 68 - 1 - HG2 PRO 40 - QG1 VAL 77 lone 0 68 - 1 - Peak 8201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.03 A): 4 out of 12 assignments used, quality = 0.88: HD3 ARG 108 + QG1 VAL 377 OK 50 100 - 51 - 1733/2.1=16, ~1734=9...(13) HD3 ARG 108 + QG1 VAL 77 OK 50 100 - 50 - 1733/2.1=16, ~1734=8...(12) HA CYS 69 + QG1 VAL 388 OK 32 70 - 46 - 8233/2.1=12, 3.0/8195=8...(10) HA CYS 69 + QG1 VAL 88 OK 31 70 - 45 - 8233/2.1=12, 3.0/8195=8...(10) HD3 ARG 70 - QG1 VAL 377 lone 7 76 - 9 - 1733/2.1=2 HD3 ARG 70 - QG1 VAL 77 lone 7 76 - 9 - 1733/2.1=2 HD3 ARG 108 - QG1 VAL 388 lone 5 100 - 5 - HD3 ARG 108 - QG1 VAL 88 lone 5 100 - 5 - HD3 ARG 70 - QG1 VAL 388 lone 2 75 - 2 - HD3 ARG 70 - QG1 VAL 88 lone 2 75 - 2 - HA CYS 69 - QG1 VAL 377 lone 2 71 - 2 - HA CYS 69 - QG1 VAL 77 lone 2 71 - 2 - Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.24 A): 5 out of 44 assignments used, quality = 0.96: HA ARG 66 + QG1 VAL 388 OK 54 100 - 54 - 2429/2.1=10, 3.0/2767=9...(18) HA ARG 66 + QG1 VAL 88 OK 53 100 - 53 - 2429/2.1=10, 3.0/2767=9...(17) HD3 PRO 112 + QG1 VAL 88 OK 44 99 - 44 - ~3149=7, ~3778=6...(16) HD3 PRO 112 + QG1 VAL 388 OK 43 99 - 43 - ~3149=7, ~3778=5...(15) HA LEU 62 + QG1 VAL 388 OK 39 86 - 46 - 4.0/8207=18, 4.0/8300=17...(8) HA LEU 62 - QG1 VAL 88 OK 19 86 - 23 - 3.0/8197=5, 4.0/8196=4...(9) HA GLU 113 - QG1 VAL 88 OK 18 100 - 18 - 3844/2.1=4, 3837/8300=3...(6) HA GLU 113 - QG1 VAL 388 OK 17 100 - 17 - 3844/2.1=3, 3837/8300=3...(4) HD3 PRO 58 - QG1 VAL 388 OK 13 90 - 14 - ~8256=2, ~2139=1...(8) HD3 PRO 58 - QG1 VAL 88 OK 13 90 - 14 - ~8256=2, ~2139=1...(8) HD2 PRO 97 - QG1 VAL 388 OK 12 84 - 14 - 4.7/8193=5 HD2 PRO 97 - QG1 VAL 88 OK 12 84 - 14 - 4.7/8193=4 HD2 PRO 126 - QG1 VAL 388 OK 11 75 - 15 - 1.8/677=2, 3.0/3689=2...(6) HD2 PRO 126 - QG1 VAL 88 OK 11 75 - 15 - 1.8/677=2, 3.0/3689=2...(6) HA VAL 104 - QG1 VAL 388 lone 10 100 - 10 - 3587/2.1=2, 3.6/8195=1 HA VAL 104 - QG1 VAL 88 lone 10 100 - 10 - 3587/2.1=2, 3.6/8195=1 HD3 PRO 58 - QG1 VAL 377 lone 6 90 - 7 - HD3 PRO 58 - QG1 VAL 77 lone 6 90 - 7 - HA ARG 66 - QG1 VAL 377 lone 5 100 - 5 - 3.0/2767=1 HD3 PRO 112 - QG1 VAL 77 lone 5 99 - 5 - HA ARG 66 - QG1 VAL 77 lone 5 100 - 5 - 3.0/2767=1 HA LEU 62 - QG1 VAL 377 lone 5 87 - 6 - 3.0/8197=1, 4.0/8196=1 HD3 PRO 112 - QG1 VAL 377 lone 5 99 - 5 - HA LEU 62 - QG1 VAL 77 lone 5 87 - 6 - 3.0/8197=1, 4.0/8196=1 HD2 PRO 97 - QG1 VAL 377 lone 5 85 - 6 - 4.7/8193=1 HD2 PRO 97 - QG1 VAL 77 lone 5 85 - 6 - 4.7/8193=1 HA GLU 113 - QG1 VAL 77 lone 4 100 - 4 - HA GLU 113 - QG1 VAL 377 lone 4 100 - 4 - HA LYS 80 - QG1 VAL 388 lone 4 98 - 4 - HA LYS 80 - QG1 VAL 88 lone 4 98 - 4 - HA VAL 104 - QG1 VAL 377 lone 4 100 - 4 - HA VAL 104 - QG1 VAL 77 lone 4 100 - 4 - HA3 GLY 94 - QG1 VAL 388 lone 4 96 - 4 - HA3 GLY 94 - QG1 VAL 88 lone 4 96 - 4 - HD2 PRO 126 - QG1 VAL 377 lone 3 76 - 4 - HD2 PRO 126 - QG1 VAL 77 lone 3 76 - 4 - HA2 GLY 110 - QG1 VAL 388 lone 3 82 - 3 - HA2 GLY 110 - QG1 VAL 88 lone 3 82 - 3 - HA LYS 80 - QG1 VAL 377 lone 2 98 - 2 - HA LYS 80 - QG1 VAL 77 lone 2 98 - 2 - HA3 GLY 94 - QG1 VAL 377 lone 2 97 - 2 - HA3 GLY 94 - QG1 VAL 77 lone 2 97 - 2 - HA2 GLY 110 - QG1 VAL 377 lone 2 83 - 2 - HA2 GLY 110 - QG1 VAL 77 lone 2 83 - 2 - Peak 8203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.78 A): 4 out of 12 assignments used, quality = 0.94: HZ PHE 47 + QG1 VAL 388 OK 63 97 - 65 - 294/2.1=16, 88/3.2=13...(13) HZ PHE 47 + QG1 VAL 88 OK 62 97 - 64 - 294/2.1=16, 88/3.2=13...(12) H LEU 86 + QG1 VAL 388 OK 36 100 - 37 - 362/4.0=10, 1092/2.1=5...(10) H LEU 86 + QG1 VAL 88 OK 34 100 - 35 - 362/4.0=9, 1092/2.1=5...(10) H LEU 86 - QG1 VAL 377 OK 20 100 - 20 - 1093/2.1=4, 1098=2...(5) H LEU 86 - QG1 VAL 77 OK 20 100 - 20 - 1093/2.1=4, 1098=2...(5) HD1 TRP 72 - QG1 VAL 388 OK 14 94 - 15 - 5.8/8204=4, 224=3...(5) HD1 TRP 72 - QG1 VAL 88 OK 14 94 - 14 - 5.8/8204=3, 224=3...(5) HZ PHE 47 - QG1 VAL 377 lone 5 97 - 5 - HZ PHE 47 - QG1 VAL 77 lone 5 97 - 5 - HD1 TRP 72 - QG1 VAL 377 lone 4 95 - 4 - HD1 TRP 72 - QG1 VAL 77 lone 4 95 - 4 - Peak 8204 from fc12no.peaks (7.32, 0.90, 21.81 ppm; 4.07 A): 0 out of 8 assignments used, low quality = 0.26: H TRP 72 - QG1 VAL 388 OK 15 59 - 25 - 8236/2.1=20, 8236/3136=2 H TRP 72 - QG1 VAL 88 OK 14 59 - 23 - 8236/2.1=19, 8236/3137=2 QE PHE 50 - QG1 VAL 377 lone 5 71 - 7 - ~2771=5 QE PHE 50 - QG1 VAL 77 lone 5 71 - 7 - ~2771=5 QE PHE 50 - QG1 VAL 388 lone 3 70 - 5 - 77/4.2=1 QE PHE 50 - QG1 VAL 88 lone 3 70 - 5 - 77/4.1=1 H TRP 72 - QG1 VAL 377 lone 1 60 - 2 - H TRP 72 - QG1 VAL 77 lone 1 60 - 2 - Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.12 A): 6 out of 20 assignments used, quality = 0.79: H GLU 90 + QG1 VAL 388 OK 29 94 - 31 - 405/4.0=10, 404/4.2=6...(9) H GLU 90 + QG1 VAL 88 OK 28 94 - 30 - 405/4.0=9, 404/4.1=8...(8) H ALA 63 + QG1 VAL 388 OK 26 99 - 26 - 4.6/8197=9, 905/8300=5...(6) H ALA 63 + QG1 VAL 88 OK 22 99 - 23 - 905/8300=6, 4.6/8197=5...(6) H ALA 117 + QG1 VAL 388 OK 16 67 - 24 - 1298/2.1=6, 1297=4...(8) H ALA 117 + QG1 VAL 88 OK 16 67 - 23 - 1298/2.1=6, 1297=4...(8) H ALA 63 - QG1 VAL 377 lone 6 99 - 6 - 4.6/8197=1, 178/4.0=1 H ALA 63 - QG1 VAL 77 lone 6 99 - 6 - 4.6/8197=1 H GLU 90 - QG1 VAL 377 lone 5 95 - 5 - H GLU 90 - QG1 VAL 77 lone 5 95 - 5 - H ALA 117 - QG1 VAL 377 lone 4 68 - 5 - H ALA 117 - QG1 VAL 77 lone 4 68 - 5 - H HIS 51 - QG1 VAL 388 lone 3 98 - 4 - H HIS 51 - QG1 VAL 88 lone 3 98 - 3 - H HIS 51 - QG1 VAL 377 lone 2 98 - 2 - H HIS 51 - QG1 VAL 77 lone 2 98 - 2 - H THR 56 - QG1 VAL 388 lone 2 86 - 2 - H THR 56 - QG1 VAL 88 lone 2 86 - 2 - H THR 56 - QG1 VAL 377 lone 1 87 - 1 - H THR 56 - QG1 VAL 77 lone 1 87 - 1 - Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.26 A): 0 out of 12 assignments used, low quality = 0.31: H LEU 84 - QG1 VAL 377 OK 13 63 - 20 - 3.6/2975=3, 1078/2.1=2...(11) H LEU 84 - QG1 VAL 77 OK 13 63 - 20 - 3.6/2975=3, 3.2/2998=3...(11) H ALA 102 - QG1 VAL 388 OK 10 99 - 10 - 457/4.2=2, 1211=1 H ALA 102 - QG1 VAL 88 poor 10 99 - 10 - 457/4.1=2, 1211=1 H ALA 102 - QG1 VAL 377 lone 8 99 - 8 - 1211/2.1=1, 1211=1 H GLY 106 - QG1 VAL 388 lone 8 98 - 9 - 3.7/3600=2, 4.7/8195=2...(4) H GLY 106 - QG1 VAL 88 lone 8 98 - 9 - 4.7/8195=2, 3.7/3600=2...(4) H LEU 84 - QG1 VAL 388 poor 8 62 - 13 - 3.2/2998=2, 4.6/1090=2...(6) H LEU 84 - QG1 VAL 88 poor 8 62 - 13 - 3.2/2998=2, 4.6/1090=2...(6) H ALA 102 - QG1 VAL 77 lone 8 99 - 8 - H GLY 106 - QG1 VAL 377 lone 6 98 - 6 - 3.7/3600=1, 4.7/8195=1 H GLY 106 - QG1 VAL 77 lone 6 98 - 6 - 4.7/8195=1, 3.7/3600=1 Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.40 A): 4 out of 10 assignments used, quality = 0.81: HB2 LEU 73 + QD2 LEU 62 OK 35 87 - 40 - 242=4, 3.0/2261=4...(14) HB2 LEU 73 + QD2 LEU 362 OK 35 87 - 40 - 242=4, 3.0/1915=4...(13) QB ALA 116 + QD2 LEU 62 OK 33 64 - 52 - 1619/2.1=11, 1618=9...(19) QB ALA 116 + QD2 LEU 362 OK 33 64 - 52 - 1619/2.1=11, 1618=9...(17) HG3 GLN 91 - QD2 LEU 62 lone 9 99 - 9 - 5.1/2312=2, 3.6/2289=1 HG3 GLN 91 - QD2 LEU 362 lone 9 99 - 9 - 5.1/2312=2, 3.6/2289=1 QG2 THR 56 - QD2 LEU 362 lone 9 97 - 9 - 1774/4.7=2, 1773/4.6=2 QG2 THR 56 - QD2 LEU 62 lone 8 97 - 8 - 1774/4.4=2, 2271/2.1=1 ?HB3 LEU 73 - QD2 LEU 62 lone 6 89 - 7 - 2271/2.1=1 ?HB3 LEU 73 - QD2 LEU 362 lone 6 89 - 7 - 2271/2.1=1 Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.60 A): 10 out of 14 assignments used, quality = 0.94: QB ALA 61 + QD2 LEU 62 OK 47 86 - 55 - 8145/8215=12...(11) QB ALA 61 + QD2 LEU 362 OK 40 86 - 47 - 1596/2.1=9, 3.7/888=7...(12) QB ARG 66 + QD2 LEU 62 OK 31 92 - 33 - 8302/2.1=5, 3.3/948=4...(12) QB ARG 66 + QD2 LEU 362 OK 29 92 - 31 - 8302/2.1=5, 3.3/948=4...(12) HB3 PRO 109 + QD2 LEU 62 OK 19 96 - 20 - 3686/2.1=3, 8302/2.1=2...(6) HB3 PRO 109 + QD2 LEU 362 OK 18 96 - 19 - 3686/2.1=3, 8302/2.1=2...(6) HG LEU 96 + QD2 LEU 62 OK 16 100 - 16 - 3360/8215=2, 8302/2.1=2...(5) HG LEU 96 + QD2 LEU 362 OK 14 100 - 14 - ~3320=2, 8302/2.1=2, 3.0/2262=1 HB2 LYS 80 + QD2 LEU 362 OK 13 100 - 13 - 8302/2.1=2, 289/3.1=1 HB2 LYS 80 + QD2 LEU 62 OK 13 100 - 13 - 8302/2.1=2, 289/3.1=1 HB2 LEU 122 - QD2 LEU 62 lone 2 64 - 2 - HB2 LEU 122 - QD2 LEU 362 lone 2 64 - 2 - HB2 ARG 124 - QD2 LEU 62 lone 1 77 - 1 - HB2 ARG 124 - QD2 LEU 362 lone 1 77 - 1 - Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.49 A): 4 out of 28 assignments used, quality = 0.99: HB2 PRO 112 + QD2 LEU 362 OK 88 96 - 92 - 1.8/8266=27, 8264=27...(29) HB2 PRO 112 + QD2 LEU 62 OK 70 96 - 72 - 3792/2.1=10, 3752=10...(28) QB GLN 59 + QD2 LEU 362 OK 56 100 - 56 - ~2196=6, 2.5/2195=6...(23) QB GLN 59 + QD2 LEU 62 OK 54 100 - 55 - ~2196=6, 2.5/2195=5...(22) HG2 PRO 109 - QD2 LEU 62 OK 18 100 - 18 - 2.3/8209=2, ~3686=2...(7) HG2 PRO 109 - QD2 LEU 362 OK 18 100 - 18 - 2.3/8209=2, ~3686=2...(7) QB GLU 114 - QD2 LEU 62 OK 11 99 - 11 - 3.9/2312=2, 3.4/8217=2 QB GLU 114 - QD2 LEU 362 OK 10 99 - 11 - 3.9/2312=2, 3.4/8217=2 HB2 GLU 60 - QD2 LEU 362 OK 10 86 - 12 - 4.4/8217=4, 881/4.7=1...(4) HB2 GLU 60 - QD2 LEU 62 lone 9 86 - 10 - 4.4/8217=4, 881/4.4=1 QB GLU 67 - QD2 LEU 362 lone 7 92 - 7 - 4.7/3836=1, 3.3/2310=1 QB GLU 85 - QD2 LEU 62 lone 6 91 - 7 - 4.7/2939=2, 3.9/1100=2 QB GLU 67 - QD2 LEU 62 lone 6 92 - 7 - 4.7/3836=1, 3.3/2310=1 QB GLU 85 - QD2 LEU 362 lone 6 91 - 7 - 4.7/2939=2, 3.9/1100=2 HB2 LEU 118 - QD2 LEU 62 lone 6 93 - 6 - HB2 LEU 118 - QD2 LEU 362 lone 6 93 - 6 - HG3 PRO 97 - QD2 LEU 62 lone 5 98 - 5 - HG3 PRO 97 - QD2 LEU 362 lone 4 98 - 4 - QB GLN 105 - QD2 LEU 62 lone 4 93 - 4 - QB GLN 105 - QD2 LEU 362 lone 3 93 - 4 - QB PRO 75 - QD2 LEU 62 lone 3 84 - 3 - QB PRO 75 - QD2 LEU 362 lone 3 84 - 3 - HG3 PRO 98 - QD2 LEU 62 lone 2 99 - 2 - HG3 PRO 98 - QD2 LEU 362 lone 2 99 - 2 - HG3 PRO 40 - QD2 LEU 362 lone 2 99 - 2 - HG3 PRO 40 - QD2 LEU 62 lone 2 99 - 2 - HB3 PRO 38 - QD2 LEU 62 lone 1 62 - 2 - HB3 PRO 38 - QD2 LEU 362 lone 1 62 - 2 - Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.06 A): 4 out of 14 assignments used, quality = 0.94: HG2 GLU 113 + QD2 LEU 362 OK 52 96 - 54 - 3832/2.1=11, ~3835=9...(14) HG3 GLN 59 + QD2 LEU 362 OK 51 99 - 51 - 2207/2.1=11, ~2208=8...(13) HG2 GLU 113 + QD2 LEU 62 OK 50 96 - 52 - 3832/2.1=11, ~3835=9...(13) HG3 GLN 59 + QD2 LEU 62 OK 47 99 - 48 - 2207/2.1=10, ~2208=7...(12) QB GLU 90 - QD2 LEU 362 OK 24 89 - 27 - ~8305=5, 3.4/2311=3...(12) QB GLU 90 - QD2 LEU 62 OK 24 89 - 27 - ~8305=5, 3.9/2312=4...(12) HG3 GLN 71 - QD2 LEU 362 lone 6 99 - 6 - 896/4.6=3 HG3 GLN 64 - QD2 LEU 362 lone 5 64 - 8 - 4.8/2313=2, 880/4.7=1 HG3 GLN 64 - QD2 LEU 62 lone 5 64 - 8 - 880/4.4=2, 4.8/2313=1 QG GLN 82 - QD2 LEU 362 lone 4 96 - 5 - 4.5/1073=2 QG GLN 82 - QD2 LEU 62 lone 4 96 - 4 - 4.5/1073=2 HG3 GLN 71 - QD2 LEU 62 lone 3 99 - 3 - QG GLN 107 - QD2 LEU 62 lone 2 87 - 3 - QG GLN 107 - QD2 LEU 362 lone 2 87 - 3 - Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.01 A): 4 out of 6 assignments used, quality = 0.73: HB3 PHE 92 + QD2 LEU 362 OK 37 64 - 58 - 2.5/147=12, 4.1/2317=10...(15) HB3 PHE 92 + QD2 LEU 62 OK 34 64 - 52 - 4.1/2317=10, 2.5/147=9...(16) HD3 ARG 66 + QD2 LEU 62 OK 19 92 - 21 - 3.2/8209=4, 1.8/2268=4...(6) HD3 ARG 66 + QD2 LEU 362 OK 18 92 - 20 - 3.2/8209=4, 1.8/2268=4...(6) HB3 PHE 47 - QD2 LEU 62 lone 5 96 - 6 - 4.4/2310=2 HB3 PHE 47 - QD2 LEU 362 lone 5 96 - 5 - 4.4/2310=2 Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.44 A): 6 out of 28 assignments used, quality = 0.92: HD3 PRO 112 + QD2 LEU 362 OK 65 81 - 80 - 2.3/8268=26, 3.0/8266=21...(19) HD3 PRO 112 + QD2 LEU 62 OK 44 81 - 54 - 2.3/3747=7, 3.0/3752=6...(19) HA GLU 113 + QD2 LEU 362 OK 23 62 - 37 - 3837/2.1=6, 3.0/2316=5...(11) HA GLU 113 + QD2 LEU 62 OK 22 62 - 37 - 3837/2.1=6, ~1274=5...(11) HA ARG 66 + QD2 LEU 62 OK 17 67 - 25 - 3.0/948=4, 2.5/8209=4...(10) HA ARG 66 + QD2 LEU 362 OK 16 67 - 24 - 3.0/948=4, 2.5/8209=3...(9) HD3 PRO 58 - QD2 LEU 62 lone 9 96 - 9 - 2162/8215=1 HD3 PRO 58 - QD2 LEU 362 lone 7 96 - 8 - HD2 PRO 97 - QD2 LEU 62 lone 7 98 - 7 - 3427/8215=1 HD2 PRO 97 - QD2 LEU 362 lone 6 98 - 6 - HA2 GLY 110 - QD2 LEU 62 lone 6 98 - 6 - HA2 GLY 110 - QD2 LEU 362 lone 6 98 - 6 - QA GLY 128 - QD2 LEU 62 lone 3 95 - 3 - QA GLY 128 - QD2 LEU 362 lone 3 95 - 3 - HA GLU 81 - QD2 LEU 62 lone 2 98 - 2 - HA GLU 81 - QD2 LEU 362 lone 2 98 - 2 - HA VAL 104 - QD2 LEU 62 lone 2 59 - 3 - HA ARG 48 - QD2 LEU 62 lone 1 98 - 2 - HA VAL 104 - QD2 LEU 362 lone 1 59 - 2 - HA ARG 48 - QD2 LEU 362 lone 1 98 - 1 - HA GLU 54 - QD2 LEU 362 lone 1 99 - 1 - HD3 PRO 98 - QD2 LEU 62 lone 1 97 - 1 - HD3 PRO 98 - QD2 LEU 362 lone 1 97 - 1 - HD2 PRO 126 - QD2 LEU 62 lone 1 99 - 1 - HA GLU 54 - QD2 LEU 62 lone 1 99 - 1 - HD2 PRO 126 - QD2 LEU 362 lone 1 99 - 1 - HD2 PRO 40 - QD2 LEU 362 lone 1 84 - 1 - HD2 PRO 40 - QD2 LEU 62 lone 1 84 - 1 - Peak 8214 from fc12no.peaks (3.94, 0.28, 24.07 ppm; 3.39 A): 6 out of 20 assignments used, quality = 0.96: HA GLN 59 + QD2 LEU 362 OK 50 93 - 53 - 2196/2.1=9, 2195=5...(21) HA GLN 59 + QD2 LEU 62 OK 48 93 - 52 - 2196/2.1=9, 2195=5...(20) HA ALA 116 + QD2 LEU 62 OK 42 86 - 49 - 2.1/1618=9, ~1619=8...(16) HA ALA 116 + QD2 LEU 362 OK 41 86 - 48 - 2.1/1618=9, ~1619=9...(15) HA ALA 115 + QD2 LEU 62 OK 37 99 - 38 - 2.1/1678=6, ~1288=4...(14) HA ALA 115 + QD2 LEU 362 OK 37 99 - 37 - 2.1/1678=6, ~1288=4...(13) HA LEU 89 - QD2 LEU 362 OK 24 98 - 24 - 3177=4, 3.0/1133=4...(7) HA LEU 89 - QD2 LEU 62 OK 23 98 - 23 - 3177=4, 3.0/1133=3...(6) HA LEU 65 - QD2 LEU 62 OK 19 70 - 28 - 3.0/2315=6, 4.0/2261=4...(9) HA LEU 65 - QD2 LEU 362 OK 19 70 - 27 - 3.0/2315=7, 4.0/2261=4...(8) HA GLN 91 - QD2 LEU 62 OK 14 64 - 22 - 3.6/2317=8, 3.0/2312=3...(5) HA GLN 91 - QD2 LEU 362 OK 14 64 - 21 - 3.6/2317=8, 3.0/2312=3...(5) HA GLN 82 - QD2 LEU 62 lone 5 96 - 5 - 3.6/1073=1 HA GLN 82 - QD2 LEU 362 lone 5 96 - 5 - 3.6/1073=1 QA GLY 127 - QD2 LEU 62 lone 4 70 - 5 - QA GLY 127 - QD2 LEU 362 lone 4 70 - 5 - QA GLY 106 - QD2 LEU 62 lone 2 97 - 2 - QA GLY 106 - QD2 LEU 362 lone 2 97 - 2 - QD PRO 38 - QD2 LEU 62 lone 2 91 - 2 - QD PRO 38 - QD2 LEU 362 lone 2 91 - 2 - Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.38 A): 6 out of 10 assignments used, quality = 0.88: H ALA 61 + QD2 LEU 362 OK 50 95 - 54 - 178/4.6=11, 2.9/1595=9...(12) H ALA 61 + QD2 LEU 62 OK 46 95 - 48 - 177/4.4=11, 2.9/1595=10...(11) H GLY 94 + QD2 LEU 362 OK 18 67 - 27 - 4.6/1173=6, 177/4.7=3...(6) H GLY 94 + QD2 LEU 62 OK 18 67 - 27 - 4.6/1173=5, 177/4.4=3...(6) H GLU 114 + QD2 LEU 362 OK 17 62 - 28 - 3.6/8156=6, 4.7/2316=6...(7) H GLU 114 + QD2 LEU 62 OK 17 62 - 27 - 3.6/8156=6, 4.7/1275=5...(7) H VAL 77 - QD2 LEU 362 lone 6 81 - 8 - 4.0/8196=2, 178/4.6=1 H VAL 77 - QD2 LEU 62 lone 6 81 - 7 - 4.0/8196=2 H ARG 123 - QD2 LEU 362 lone 4 99 - 4 - H ARG 123 - QD2 LEU 62 lone 3 99 - 3 - Peak 8218 from fc12no.peaks (8.49, 0.28, 24.07 ppm; 4.25 A): 4 out of 12 assignments used, quality = 0.98: H GLN 59 + QD2 LEU 62 OK 66 99 - 67 - 8308/2.1=13, 839/2.1=8...(25) H GLN 59 + QD2 LEU 362 OK 66 99 - 67 - 8308/2.1=13, 839/2.1=9...(23) H ALA 116 + QD2 LEU 62 OK 54 79 - 68 - 2.9/1618=11, ~1619=10...(20) H ALA 116 + QD2 LEU 362 OK 54 79 - 68 - 2.9/1618=11, ~1619=11...(19) H LEU 89 - QD2 LEU 362 OK 40 75 - 53 - 4.1/8196=12, 4.1/3148=11...(13) H LEU 89 - QD2 LEU 62 OK 33 75 - 45 - 4.1/3148=6, 4.1/8196=6...(13) H GLN 101 - QD2 LEU 62 OK 14 95 - 15 - 8308/2.1=2, 4.3/2262=2...(4) H GLN 101 - QD2 LEU 362 OK 13 95 - 14 - 8308/2.1=2, 4.3/2262=2...(4) H GLY 127 - QD2 LEU 62 lone 6 99 - 6 - 8308/2.1=1 H GLY 127 - QD2 LEU 362 lone 6 99 - 6 - 8308/2.1=1 H LEU 68 - QD2 LEU 62 lone 6 62 - 9 - 4.6/2310=1, 978/2.1=1, 977=1 H LEU 68 - QD2 LEU 362 lone 6 62 - 9 - 4.6/2310=1, 978/2.1=1, 977=1 Peak 8219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.51 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8222 from fc12no.peaks (-0.64, 0.99, 24.39 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 73 + QD2 LEU 387 OK 86 99 - 87 - 3133/2.1=21, 2.1/8229=18...(34) QD2 LEU 73 + QD2 LEU 87 OK 86 99 - 86 - 3133/2.1=21, 2.1/8229=18...(34) Peak 8223 from fc12no.peaks (0.28, 0.99, 24.39 ppm; 3.81 A): 2 out of 8 assignments used, quality = 0.96: QD1 LEU 73 + QD2 LEU 387 OK 79 99 - 80 - 2.1/3134=20, 3115/2.1=16...(25) QD1 LEU 73 + QD2 LEU 87 OK 79 99 - 79 - 2.1/3134=20, 2.1/8229=16...(24) QD2 LEU 62 - QD2 LEU 387 OK 27 99 - 27 - 3115/2.1=5, 3125/2.1=3...(7) QD2 LEU 62 - QD2 LEU 87 OK 26 99 - 26 - 3115/2.1=4, 3125/2.1=3...(7) HB3 ARG 44 - QD2 LEU 387 poor 10 95 - 10 - 3115/2.1=1 HB3 ARG 44 - QD2 LEU 87 poor 10 95 - 10 - 3115/2.1=1 ?HB3 LEU 73 - QD2 LEU 387 lone 0 39 - 1 - ?HB3 LEU 73 - QD2 LEU 87 lone 0 39 - 1 - Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.81 A): 3 out of 24 assignments used, quality = 0.98: HG LEU 87 + QD2 LEU 87 OK 90 90 - 100 - 2.1=100 HG LEU 87 + QD2 LEU 387 OK 71 90 - 79 - 3127=14, 2.1/3116=13...(23) HG LEU 84 + QD2 LEU 387 OK 46 99 - 46 - 2.5/3114=7, 3.7/3124=6...(17) HG LEU 84 - QD2 LEU 87 OK 45 99 - 46 - 2.5/3114=7, 3.7/3124=6...(17) HG LEU 86 - QD2 LEU 387 OK 31 85 - 37 - 3076/4.7=6, 5.3/1097=4...(16) HG LEU 86 - QD2 LEU 87 OK 29 85 - 35 - 3076/4.7=5, 5.3/1097=4...(16) HG3 PRO 112 - QD2 LEU 87 OK 17 99 - 17 - 3776/2.1=3, 2.3/8226=3...(5) HG3 PRO 112 - QD2 LEU 387 OK 17 99 - 17 - 2.3/8226=3, 3776/2.1=3...(5) HB ILE 100 - QD2 LEU 387 lone 9 97 - 9 - ~2724=1 HB ILE 100 - QD2 LEU 87 lone 9 97 - 9 - ~2724=1 HG2 GLN 91 - QD2 LEU 387 lone 8 92 - 9 - 3213/2.1=1, ~3215=1, 3212/3.1=1 HG2 GLN 91 - QD2 LEU 87 lone 7 92 - 8 - 3213/2.1=1, ~3215=1 HB3 GLU 41 - QD2 LEU 387 lone 4 61 - 7 - HB3 GLU 41 - QD2 LEU 87 lone 4 61 - 7 - HG2 ARG 123 - QD2 LEU 387 lone 4 99 - 4 - HG2 ARG 123 - QD2 LEU 87 lone 4 99 - 4 - HG2 ARG 103 - QD2 LEU 387 lone 4 97 - 4 - HG2 ARG 103 - QD2 LEU 87 lone 3 97 - 3 - HB3 ARG 74 - QD2 LEU 387 lone 3 66 - 5 - HB3 ARG 74 - QD2 LEU 87 lone 3 66 - 5 - HB3 ARG 124 - QD2 LEU 387 lone 1 69 - 2 - HB3 ARG 124 - QD2 LEU 87 lone 1 69 - 2 - HB2 LEU 122 - QD2 LEU 387 lone 1 71 - 1 - HB2 LEU 122 - QD2 LEU 87 lone 1 71 - 1 - Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.54 A): 0 out of 16 assignments used, low quality = 0.00: HG2 GLU 67 - QD2 LEU 87 lone 8 96 - 8 - 2457=2, 1.8/2451=1, 5.0/3090=1 HG2 GLU 67 - QD2 LEU 387 lone 8 96 - 8 - 2457=2, 1.8/2451=1, 5.0/3090=1 HB2 PRO 58 - QD2 LEU 387 lone 4 58 - 7 - ~8256=1, 3.0/8226=1, 1.8/2140=1 HB2 PRO 58 - QD2 LEU 87 lone 4 58 - 7 - ~8256=1, 3.0/8226=1 HG3 GLU 60 - QD2 LEU 387 lone 2 96 - 2 - HG3 GLU 60 - QD2 LEU 87 lone 2 96 - 2 - QG GLU 99 - QD2 LEU 387 lone 2 66 - 2 - QG GLU 99 - QD2 LEU 87 lone 2 66 - 2 - HG2 GLN 101 - QD2 LEU 387 lone 1 96 - 1 - HG2 GLN 101 - QD2 LEU 87 lone 1 96 - 1 - HG2 GLU 76 - QD2 LEU 387 lone 1 74 - 1 - HG2 GLU 76 - QD2 LEU 87 lone 1 74 - 1 - HG2 GLU 114 - QD2 LEU 387 lone 1 66 - 1 - HG2 GLU 114 - QD2 LEU 87 lone 1 66 - 1 - HG2 GLU 85 - QD2 LEU 387 lone 0 66 - 1 - HG2 GLU 85 - QD2 LEU 87 lone 0 66 - 1 - Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.13 A): 4 out of 22 assignments used, quality = 0.53: HA LEU 62 + QD2 LEU 387 OK 19 94 - 20 - 3.6/3092=3, 4.0/3110=3...(8) HA LEU 62 + QD2 LEU 87 OK 18 94 - 19 - 3.6/3092=3, 4.0/3110=3...(8) HD3 PRO 112 + QD2 LEU 87 OK 16 93 - 17 - 8273/2.1=2, ~3776=2...(6) HD3 PRO 112 + QD2 LEU 387 OK 16 93 - 17 - 8273/2.1=2, ~3776=2...(6) HA3 GLY 94 - QD2 LEU 387 lone 9 99 - 10 - ~1174=2, ~3123=1...(5) HA ARG 66 - QD2 LEU 87 lone 9 98 - 10 - 3.6/3090=2, 2431/2.1=2 HA ARG 66 - QD2 LEU 387 lone 9 98 - 10 - 3.6/3090=2, 2431/2.1=2 HA3 GLY 94 - QD2 LEU 87 lone 9 99 - 9 - ~1174=2, ~3123=1...(5) HA LYS 80 - QD2 LEU 387 lone 9 99 - 9 - 2861/2.1=2 HA LYS 80 - QD2 LEU 87 lone 8 99 - 8 - 2861/2.1=2 HD3 PRO 58 - QD2 LEU 387 lone 6 76 - 8 - 3.0/8225=3 HD3 PRO 58 - QD2 LEU 87 lone 6 76 - 8 - 3.0/8225=3 HA GLU 113 - QD2 LEU 387 lone 5 99 - 5 - HA GLU 113 - QD2 LEU 87 lone 5 99 - 5 - HA VAL 104 - QD2 LEU 387 lone 5 99 - 5 - 3587/3.1=2 HA VAL 104 - QD2 LEU 87 lone 4 99 - 5 - 3587/3.1=2 HD2 PRO 97 - QD2 LEU 387 lone 1 69 - 1 - HD2 PRO 97 - QD2 LEU 87 lone 1 69 - 1 - HD2 PRO 126 - QD2 LEU 387 lone 1 58 - 1 - HD2 PRO 126 - QD2 LEU 87 lone 1 58 - 1 - HA2 GLY 110 - QD2 LEU 387 lone 1 66 - 1 - HA2 GLY 110 - QD2 LEU 87 lone 1 66 - 1 - Peak 8227 from fc12no.peaks (7.33, 0.99, 24.39 ppm; 3.92 A): 4 out of 8 assignments used, quality = 0.61: HZ2 TRP 72 + QD2 LEU 387 OK 28 58 - 49 - 2.5/3090=14, 192=9...(12) HZ2 TRP 72 + QD2 LEU 87 OK 28 58 - 48 - 2.5/3090=14, 192=9...(12) H TRP 72 + QD2 LEU 387 OK 13 96 - 14 - 5.7/8228=7, 8.1/215=2...(4) H TRP 72 + QD2 LEU 87 OK 13 96 - 14 - 5.7/8228=7, 8.1/215=2...(4) H ILE 100 - QD2 LEU 387 lone 3 66 - 4 - H ILE 100 - QD2 LEU 87 lone 3 66 - 4 - H ARG 103 - QD2 LEU 387 lone 2 79 - 2 - H ARG 103 - QD2 LEU 87 lone 2 79 - 2 - Peak 8228 from fc12no.peaks (7.13, 0.99, 24.39 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.63: HE3 TRP 72 + QD2 LEU 387 OK 39 81 - 48 - 3094/2.1=16, 2.5/215=12...(10) HE3 TRP 72 + QD2 LEU 87 OK 39 81 - 48 - 3094/2.1=16, 2.5/215=12...(10) Peak 8229 from fc12no.peaks (0.80, 0.99, 24.39 ppm; 3.10 A): 2 out of 10 assignments used, quality = 0.80: HG LEU 73 + QD2 LEU 387 OK 55 95 - 58 - 2.1/3134=14, 2.1/3110=11...(16) HG LEU 73 + QD2 LEU 87 OK 55 95 - 57 - 2.1/3134=14, 2.1/3110=11...(16) QD1 LEU 89 - QD2 LEU 387 poor 9 93 - 10 - 4.8/3092=2, ~3129=2, 2.1/3109=1 QD1 LEU 89 - QD2 LEU 87 lone 9 93 - 10 - 4.8/3092=2, ~3129=2, 2.1/3109=1 QD1 LEU 45 - QD2 LEU 387 lone 6 87 - 7 - 4.0/3124=1 QD1 LEU 45 - QD2 LEU 87 lone 6 87 - 7 - 4.0/3124=1 QD2 LEU 93 - QD2 LEU 387 lone 2 99 - 2 - QD2 LEU 93 - QD2 LEU 87 lone 2 99 - 2 - ?HB3 LEU 73 - QD2 LEU 387 lone 1 97 - 1 - ?HB3 LEU 73 - QD2 LEU 87 lone 1 97 - 1 - Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 3.74 A): 4 out of 12 assignments used, quality = 0.93: QG ARG 66 + QG2 VAL 388 OK 56 93 - 60 - 2.1/2425=12, 2411=12...(18) QG ARG 66 + QG2 VAL 88 OK 55 93 - 59 - 2.1/2425=12, 2411=11...(18) HG12 ILE 100 + QG2 VAL 388 OK 41 100 - 41 - 3.2/1610=12, 3477/2.1=5...(14) HG12 ILE 100 + QG2 VAL 88 OK 40 100 - 41 - 3.2/1610=11, 3477/2.1=5...(14) HB3 LEU 122 - QG2 VAL 388 lone 6 99 - 6 - HB3 LEU 122 - QG2 VAL 88 lone 6 99 - 6 - QG ARG 74 - QG2 VAL 388 lone 5 98 - 5 - QG ARG 74 - QG2 VAL 88 lone 5 98 - 5 - QB ALA 63 - QG2 VAL 388 lone 3 63 - 5 - ~8205=2 QB ALA 63 - QG2 VAL 88 lone 3 63 - 5 - ~8205=2 ?HB3 LEU 73 - QG2 VAL 388 lone 0 52 - 1 - ?HB3 LEU 73 - QG2 VAL 88 lone 0 52 - 1 - Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.35 A): 8 out of 18 assignments used, quality = 0.95: HG3 PRO 112 + QG2 VAL 88 OK 41 93 - 44 - 1.8/3149=16, 3778=10...(13) HG3 PRO 112 + QG2 VAL 388 OK 41 93 - 43 - 1.8/3149=16, 3778=10...(13) QB ARG 66 + QG2 VAL 388 OK 39 71 - 55 - 2.5/2429=9, 3.3/3162=9...(16) QB ARG 66 + QG2 VAL 88 OK 39 71 - 54 - 2.5/2429=9, 3.3/3162=9...(16) HB ILE 100 + QG2 VAL 388 OK 29 81 - 36 - 2.1/1610=13, 2.9/8230=4...(12) HB ILE 100 + QG2 VAL 88 OK 29 81 - 36 - 2.1/1610=13, 2.9/8230=4...(12) HG LEU 87 + QG2 VAL 388 OK 12 65 - 19 - 3102/4.0=4, 5.3/1107=4...(7) HG LEU 87 + QG2 VAL 88 OK 11 65 - 17 - 3102/4.0=4, 5.3/1107=3...(6) HG LEU 84 - QG2 VAL 388 lone 7 89 - 7 - ~3001=1, ~2998=1 HG LEU 84 - QG2 VAL 88 lone 6 89 - 7 - ~3001=1, ~2998=1 HG2 GLN 91 - QG2 VAL 388 lone 5 100 - 5 - 5.1/1160=3 HG2 GLN 91 - QG2 VAL 88 lone 5 100 - 5 - 5.1/1160=3 HB2 LEU 122 - QG2 VAL 388 lone 4 96 - 4 - HB2 LEU 122 - QG2 VAL 88 lone 4 96 - 4 - HG2 ARG 103 - QG2 VAL 388 lone 2 100 - 2 - HG2 ARG 103 - QG2 VAL 88 lone 2 100 - 2 - HG2 ARG 123 - QG2 VAL 388 lone 1 93 - 1 - HG2 ARG 123 - QG2 VAL 88 lone 1 93 - 1 - Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.70 A): 4 out of 4 assignments used, quality = 0.90: HG2 PRO 112 + QG2 VAL 88 OK 50 100 - 50 - 1.8/3778=13, 3788=9...(16) HG2 PRO 112 + QG2 VAL 388 OK 50 100 - 50 - 1.8/3778=13, 3788=9...(17) HB3 CYS 69 + QG2 VAL 388 OK 35 71 - 50 - 1.8/2561=12, 3.0/8233=10...(14) HB3 CYS 69 + QG2 VAL 88 OK 35 71 - 50 - 1.8/2561=12, 3.0/8233=10...(14) Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.09 A): 4 out of 6 assignments used, quality = 0.82: HA CYS 69 + QG2 VAL 388 OK 53 95 - 57 - 3.0/2561=12, 3.0/2557=12...(15) HA CYS 69 + QG2 VAL 88 OK 53 95 - 56 - 3.0/2561=11, 3.0/2557=11...(15) HB2 PHE 92 + QG2 VAL 388 OK 10 65 - 16 - ~142=4, ~2760=2...(7) HB2 PHE 92 + QG2 VAL 88 OK 10 65 - 16 - ~142=4, ~2760=2...(7) HD3 ARG 108 - QG2 VAL 388 lone 4 90 - 5 - HD3 ARG 108 - QG2 VAL 88 lone 4 90 - 5 - Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.01 A): 7 out of 22 assignments used, quality = 0.91: HA ARG 66 + QG2 VAL 388 OK 47 99 - 48 - 2429=11, 3.0/3162=8...(16) HA ARG 66 + QG2 VAL 88 OK 47 99 - 47 - 2429=11, 3.0/3162=8...(16) HD3 PRO 112 + QG2 VAL 88 OK 29 95 - 31 - 2.3/3149=12, 2.3/3778=7...(8) HD3 PRO 112 + QG2 VAL 388 OK 29 95 - 30 - 2.3/3149=12, 2.3/3778=7...(8) HA LEU 62 + QG2 VAL 388 OK 15 96 - 16 - 4.0/3148=5, ~8197=4...(5) HA GLU 113 + QG2 VAL 88 OK 12 100 - 12 - 3844=4, 4.8/3881=2, 3845/2.1=1 HA GLU 113 + QG2 VAL 388 OK 11 100 - 11 - 3844=3, 4.8/3881=1 HA LEU 62 - QG2 VAL 88 poor 10 96 - 10 - 4.0/3148=3, ~8197=2, 8202/2.1=1 HD3 PRO 58 - QG2 VAL 388 poor 9 78 - 12 - 3.0/2139=2, 1.8/3151=2...(5) HD3 PRO 58 - QG2 VAL 88 poor 9 78 - 12 - 3.0/2139=2, 1.8/3151=2...(5) HA VAL 104 - QG2 VAL 388 lone 8 100 - 8 - 3587/2.1=2 HA VAL 104 - QG2 VAL 88 lone 8 100 - 8 - 3587/2.1=2 HD2 PRO 126 - QG2 VAL 388 poor 7 60 - 12 - 1.8/676=2, 3.0/360=2, ~677=1 HD2 PRO 126 - QG2 VAL 88 poor 7 60 - 12 - 1.8/676=2, 3.0/360=2, ~677=1 HD2 PRO 97 - QG2 VAL 388 lone 7 71 - 10 - 4.7/1744=1, 3.8/3151=1 HD2 PRO 97 - QG2 VAL 88 lone 7 71 - 10 - 4.7/1744=2, 3.8/3151=1 HA LYS 80 - QG2 VAL 388 lone 4 100 - 4 - HA LYS 80 - QG2 VAL 88 lone 4 100 - 4 - HA3 GLY 94 - QG2 VAL 388 lone 2 100 - 2 - HA3 GLY 94 - QG2 VAL 88 lone 2 100 - 2 - HA2 GLY 110 - QG2 VAL 388 lone 1 68 - 2 - HA2 GLY 110 - QG2 VAL 88 lone 1 68 - 2 - Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.66 A): 2 out of 12 assignments used, quality = 0.62: H CYS 69 + QG2 VAL 388 OK 38 87 - 44 - 3.0/8233=10, 8195/2.1=8...(14) H CYS 69 + QG2 VAL 88 OK 38 87 - 44 - 3.0/8233=10, 8195/2.1=8...(14) H LEU 65 - QG2 VAL 388 poor 9 78 - 11 - 4.6/3162=8 H LEU 65 - QG2 VAL 88 poor 8 78 - 11 - 4.6/3162=8 H GLN 105 - QG2 VAL 388 lone 5 60 - 8 - 8195/2.1=2 H GLN 105 - QG2 VAL 88 lone 5 60 - 8 - 8195/2.1=2 H GLY 39 - QG2 VAL 388 lone 3 63 - 4 - H GLY 39 - QG2 VAL 88 lone 3 63 - 4 - H GLU 60 - QG2 VAL 388 lone 2 63 - 3 - H GLU 60 - QG2 VAL 88 lone 2 63 - 3 - HE ARG 44 - QG2 VAL 388 lone 1 68 - 2 - HE ARG 44 - QG2 VAL 88 lone 1 68 - 2 - Peak 8236 from fc12no.peaks (7.32, 1.11, 24.39 ppm; 3.65 A): 0 out of 2 assignments used, low quality = 0.10: H TRP 72 - QG2 VAL 388 OK 10 81 - 13 - 8204/2.1=9 H TRP 72 - QG2 VAL 88 poor 10 81 - 12 - 8204/2.1=8, 8204/3136=1 Peak 8237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.57 A): 2 out of 2 assignments used, quality = 0.58: QD PHE 47 + QG2 VAL 388 OK 35 81 - 44 - 2.2/316=12, 3.8/294=9...(12) QD PHE 47 + QG2 VAL 88 OK 35 81 - 44 - 2.2/316=12, 3.8/294=9...(12) Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 96 + QG1 VAL 419 OK 79 100 - 79 - 2.1/3949=22, 1754/2.1=18...(22) QD1 LEU 96 + QG1 VAL 119 OK 79 100 - 79 - 2.1/3949=22, 1754/2.1=18...(22) ?HB3 LEU 73 - QG1 VAL 419 OK 11 76 - 15 - 1754/2.1=3, 1314/4.0=3...(4) ?HB3 LEU 73 - QG1 VAL 119 OK 11 76 - 15 - 1754/2.1=3, 1314/4.0=3...(4) Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.06 A): 4 out of 10 assignments used, quality = 0.58: H LEU 118 + QG1 VAL 419 OK 28 99 - 28 - 4.6/1312=11, 531/4.0=10...(4) H LEU 118 + QG1 VAL 119 OK 28 99 - 28 - 531/4.0=17, 8191/2.1=6...(4) H GLU 114 + QG1 VAL 119 OK 11 96 - 12 - 3.0/3881=4, 8191/2.1=2 H GLU 114 + QG1 VAL 419 OK 11 96 - 11 - 3.0/3881=4, 8191/2.1=2 H ALA 43 - QG1 VAL 119 lone 7 89 - 8 - 8191/2.1=3, ~1633=2, ~1582=1 HE21 GLN 71 - QG1 VAL 419 lone 7 78 - 9 - 8191/2.1=3, ~281=2...(4) HE21 GLN 71 - QG1 VAL 119 lone 7 78 - 9 - 8191/2.1=3, ~281=2...(4) H ALA 43 - QG1 VAL 419 lone 6 89 - 7 - 8191/2.1=2, ~1633=2, ~1582=1 H GLN 82 - QG1 VAL 419 lone 2 99 - 2 - H GLN 82 - QG1 VAL 119 lone 2 99 - 2 - Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 4.41 A): 2 out of 2 assignments used, quality = 0.48: QE TYR 52 + QG1 VAL 119 OK 28 65 - 42 - 8189/2.1=16, ~250=10...(9) QE TYR 52 + QG1 VAL 419 OK 27 65 - 42 - 8189/2.1=16, ~250=9...(9) Peak 8241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.11 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.25 A): 6 out of 14 assignments used, quality = 0.74: HB3 LEU 96 + HD3 PRO 358 OK 26 97 - 27 - 3.8/2162=3, 3.1/1751=2...(15) HB3 LEU 96 + HD3 PRO 58 OK 26 97 - 27 - 3.8/2162=3, 3.1/1751=2...(15) QD1 LEU 93 + HD3 PRO 358 OK 19 100 - 19 - 3287/1.8=7, 3273/3.0=3...(5) QD1 LEU 93 + HD3 PRO 58 OK 19 100 - 19 - 3287/1.8=7, 3273/3.0=3...(5) QG1 VAL 88 + HD3 PRO 358 OK 15 73 - 20 - ~8256=3, ~2139=3...(9) QG1 VAL 88 + HD3 PRO 58 OK 15 73 - 20 - ~8256=3, ~2139=3...(9) QG1 VAL 77 - HD3 PRO 358 lone 6 63 - 10 - 3.2/2151=2, ~8159=1...(4) QG1 VAL 77 - HD3 PRO 58 lone 6 63 - 10 - 3.2/2151=2, ~8159=1, ~2148=1 QD1 LEU 118 - HD3 PRO 358 lone 4 100 - 4 - QD1 LEU 118 - HD3 PRO 58 lone 4 100 - 4 - QD2 LEU 118 - HD3 PRO 358 lone 4 90 - 5 - 3938=1 ?HB3 LEU 73 - HD3 PRO 358 lone 4 100 - 4 - 8258/3.0=3 QD2 LEU 118 - HD3 PRO 58 lone 4 90 - 5 - 3938=1 ?HB3 LEU 73 - HD3 PRO 58 lone 4 100 - 4 - 8258/3.0=3 Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 3.98 A): 0 out of 8 assignments used, low quality = 0.20: HG3 GLU 67 - HB3 ASP 420 OK 11 68 - 16 - 8244/1.8=6, 1.8/2455=3...(4) HG3 GLU 67 - HB3 ASP 120 OK 11 68 - 16 - 8244/1.8=6, 1.8/2455=3...(4) HG3 GLU 113 - HB3 ASP 420 lone 9 100 - 9 - 8244/1.8=8 HG3 GLU 113 - HB3 ASP 120 lone 9 100 - 9 - 8244/1.8=8 HG3 GLU 81 - HB3 ASP 120 lone 6 99 - 6 - 8244/1.8=3, 5.0/1055=2 HG3 GLU 81 - HB3 ASP 420 lone 5 99 - 5 - 8244/1.8=3, 5.0/1055=1 HB2 MET 83 - HB3 ASP 420 lone 2 99 - 2 - 8244/1.8=2 HB2 MET 83 - HB3 ASP 120 lone 2 99 - 2 - 8244/1.8=2 Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.13 A): 0 out of 8 assignments used, low quality = 0.25: HG3 GLU 113 - HB2 ASP 120 OK 13 100 - 14 - 8243/1.8=7, 3.9/8154=5 HG3 GLU 113 - HB2 ASP 420 OK 13 100 - 14 - 8243/1.8=7, 3.9/8154=5 HG3 GLU 67 - HB2 ASP 420 poor 10 68 - 14 - 8243/1.8=8, ~2455=2, 4.1/1492=2 HG3 GLU 67 - HB2 ASP 120 poor 10 68 - 14 - 8243/1.8=8, ~2455=2, 4.1/1492=2 HG3 GLU 81 - HB2 ASP 120 lone 5 99 - 5 - 8243/1.8=4 HG3 GLU 81 - HB2 ASP 420 lone 5 99 - 5 - 8243/1.8=4 HB2 MET 83 - HB2 ASP 420 lone 3 99 - 3 - 8243/1.8=2 HB2 MET 83 - HB2 ASP 120 lone 3 99 - 3 - 8243/1.8=2 Peak 8245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.42 A): 0 out of 4 assignments used, low quality = 0.22: H ARG 48 - HB2 ASP 420 OK 12 90 - 13 - 4.4/299=7, 8246/1.8=3, 137/299=1 H ARG 48 - HB2 ASP 120 OK 12 90 - 13 - 4.4/299=7, 8246/1.8=3, 137/299=1 H ARG 74 - HB2 ASP 420 lone 5 100 - 5 - 8246/1.8=2 H ARG 74 - HB2 ASP 120 lone 5 100 - 5 - 8246/1.8=2 Peak 8246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.52 A): 4 out of 6 assignments used, quality = 0.88: H ASP 120 + HB3 ASP 120 OK 68 68 - 100 - 4.1=100 H ASP 120 + HB3 ASP 420 OK 46 68 - 67 - 3.0/557=17, ~554=11...(10) H ARG 48 + HB3 ASP 420 OK 15 100 - 16 - 8245/1.8=13, 8245/558=2 H ARG 48 + HB3 ASP 120 OK 15 100 - 15 - 8245/1.8=13, 8245/556=2 H ARG 74 - HB3 ASP 420 lone 9 92 - 9 - 8245/1.8=6 H ARG 74 - HB3 ASP 120 lone 8 92 - 9 - 8245/1.8=6 Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.15 A): 4 out of 6 assignments used, quality = 0.63: QD1 LEU 45 + QB LEU 384 OK 27 95 - 28 - 2.1/322=3, 4.0/319=2...(15) QD1 LEU 45 + QB LEU 84 OK 27 95 - 28 - 2.1/322=3, 1951/3.9=2...(14) QD1 LEU 89 + QB LEU 384 OK 17 89 - 20 - 3.1/2999=4, 2.1/322=2...(5) QD1 LEU 89 + QB LEU 84 OK 17 89 - 20 - 3.1/2999=4, 2.1/322=2...(5) ?HB3 LEU 73 - QB LEU 384 lone 1 99 - 1 - ?HB3 LEU 73 - QB LEU 84 lone 1 99 - 1 - Peak 8248 from fc12no.peaks (3.79, 1.76, 41.15 ppm; 4.20 A): 8 out of 22 assignments used, quality = 0.91: HD3 PRO 112 + QB LEU 384 OK 36 96 - 38 - ~8314=12, ~3776=4...(13) HD3 PRO 112 + QB LEU 84 OK 35 96 - 37 - ~8314=12, ~3776=4...(13) HA LYS 80 + QB LEU 384 OK 32 100 - 32 - 2904/3.3=8, 2861/2.3=4...(11) HA LYS 80 + QB LEU 84 OK 29 100 - 29 - 2904/3.2=7, 2861/2.3=4...(10) HA LEU 62 + QB LEU 384 OK 23 95 - 25 - 4.0/2939=4, 3.0/2285=2...(10) HA LEU 62 + QB LEU 84 OK 22 95 - 24 - 4.0/2939=4, 3.0/2285=2...(10) HA ARG 66 + QB LEU 384 OK 14 99 - 14 - ~3027=4, 2431/2.3=2...(5) HA ARG 66 + QB LEU 84 OK 14 99 - 14 - ~3027=4, 2431/2.3=2...(5) HA GLU 113 - QB LEU 384 lone 7 100 - 7 - ~1273=1 HA GLU 113 - QB LEU 84 lone 7 100 - 7 - ~1273=1 HA VAL 104 - QB LEU 384 lone 5 100 - 5 - HA VAL 104 - QB LEU 84 lone 5 100 - 5 - HA3 GLY 94 - QB LEU 384 lone 4 99 - 4 - HA3 GLY 94 - QB LEU 84 lone 4 99 - 4 - HA2 GLY 110 - QB LEU 84 lone 4 71 - 6 - 3.6/1262=2, 3.0/1256=2 HA2 GLY 110 - QB LEU 384 lone 4 71 - 5 - 3.6/1262=2, 3.0/1256=2 HD3 PRO 58 - QB LEU 84 lone 3 81 - 4 - 2.3/3000=1 HD3 PRO 58 - QB LEU 384 lone 3 81 - 4 - 2.3/3000=1 HD2 PRO 97 - QB LEU 384 lone 2 73 - 3 - HD2 PRO 97 - QB LEU 84 lone 2 73 - 3 - HD2 PRO 126 - QB LEU 384 lone 1 63 - 2 - 4.7/3014=1 HD2 PRO 126 - QB LEU 84 lone 1 63 - 2 - 4.7/3014=1 Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.45 A): 4 out of 12 assignments used, quality = 0.78: H ARG 70 + QB LEU 384 OK 32 89 - 36 - ~2996=10, 8321/2.3=10...(10) H ARG 70 + QB LEU 84 OK 32 89 - 36 - ~2996=10, 8321/2.3=10...(10) H LEU 73 + QB LEU 84 OK 31 95 - 33 - 4.5/2938=12, 4.5/2939=7...(7) H LEU 73 + QB LEU 384 OK 31 95 - 33 - 4.5/2938=12, 4.5/2939=7...(8) H VAL 104 - QB LEU 384 lone 5 95 - 6 - 8321/2.3=1 H VAL 104 - QB LEU 84 lone 5 95 - 6 - 8321/2.3=1 H GLU 41 - QB LEU 384 lone 4 90 - 5 - H GLU 41 - QB LEU 84 lone 4 90 - 4 - H ARG 124 - QB LEU 384 lone 4 76 - 5 - 4.6/3014=2 H ARG 124 - QB LEU 84 lone 4 76 - 5 - 4.6/3014=2 H GLY 121 - QB LEU 384 lone 3 95 - 3 - H GLY 121 - QB LEU 84 lone 3 95 - 3 - Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.48: QD1 LEU 96 + HG3 GLU 113 OK 29 100 - 29 - 8251/1.8=13, 8155/3.9=8...(5) QD1 LEU 96 + HG3 GLU 413 OK 28 100 - 28 - 8251/1.8=13, 8155/4.1=7...(5) ?HB3 LEU 73 - HG3 GLU 113 poor 9 76 - 12 - 8251/1.8=5, 8155/3.9=4 ?HB3 LEU 73 - HG3 GLU 413 poor 9 76 - 12 - 8251/1.8=5, 8155/4.1=4 Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.54 A): 4 out of 4 assignments used, quality = 0.66: QD1 LEU 96 + HG2 GLU 113 OK 35 100 - 35 - 8250/1.8=16, 8155/3.9=9...(5) QD1 LEU 96 + HG2 GLU 413 OK 34 100 - 34 - 8250/1.8=16, 8155/4.1=8...(5) ?HB3 LEU 73 + HG2 GLU 113 OK 10 76 - 14 - 8250/1.8=6, 8155/3.9=4 ?HB3 LEU 73 + HG2 GLU 413 OK 10 76 - 13 - 8250/1.8=6, 8155/4.1=4 Peak 8252 from fc12no.peaks (3.92, 2.08, 33.13 ppm; 3.71 A): 6 out of 12 assignments used, quality = 0.90: HA ALA 116 + HB3 PRO 358 OK 52 96 - 55 - 2.1/8257=12, ~2132=7...(17) HA ALA 116 + HB3 PRO 58 OK 52 96 - 54 - 2.1/8257=12, ~2132=7...(17) HD2 PRO 98 + HB3 PRO 358 OK 25 83 - 31 - 8259/1.8=3, 3.0/124=3...(14) HD2 PRO 98 + HB3 PRO 58 OK 25 83 - 30 - 8259/1.8=3, 3.0/124=3...(14) HA ALA 115 + HB3 PRO 358 OK 12 77 - 16 - 3.6/2176=3, ~1281=2...(6) HA ALA 115 + HB3 PRO 58 OK 11 77 - 15 - 3.6/2176=3, ~1281=2...(4) QD PRO 38 - HB3 PRO 358 lone 8 93 - 9 - 2136/1.8=1 HA LEU 89 - HB3 PRO 358 poor 8 79 - 10 - 2136/1.8=1, 3.0/2176=1 QD PRO 38 - HB3 PRO 58 lone 8 93 - 9 - 2136/1.8=1 HA LEU 89 - HB3 PRO 58 lone 8 79 - 10 - 2136/1.8=1, 3.0/2176=1 HA LEU 65 - HB3 PRO 358 lone 5 99 - 5 - HA LEU 65 - HB3 PRO 58 lone 5 99 - 5 - Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.74 A): 6 out of 8 assignments used, quality = 0.88: QD PHE 92 + HB3 PRO 358 OK 47 94 - 50 - 2.2/2175=9, ~2170=8...(12) QD PHE 92 + HB3 PRO 58 OK 47 94 - 50 - 2.2/2175=9, ~2170=8...(12) HE22 GLN 59 + HB3 PRO 358 OK 24 89 - 27 - 1.7/848=4, 164/4.0=4...(10) HE22 GLN 59 + HB3 PRO 58 OK 22 89 - 25 - 164/4.0=4, 1.7/848=4...(9) H LEU 96 + HB3 PRO 358 OK 16 97 - 16 - 2162/3.0=2, 8260/1.8=2...(6) H LEU 96 + HB3 PRO 58 OK 16 97 - 16 - 2162/3.0=2, 8260/1.8=2...(6) HE22 GLN 107 - HB3 PRO 358 lone 1 57 - 3 - HE22 GLN 107 - HB3 PRO 58 lone 1 57 - 3 - Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.88 A): 2 out of 24 assignments used, quality = 0.93: HG2 PRO 58 + HB3 PRO 58 OK 79 79 - 100 - 2.3=100 HG2 PRO 58 + HB3 PRO 358 OK 68 79 - 86 - 2.3/124=9, 836/4.0=8...(40) HB VAL 119 - HB3 PRO 358 OK 26 57 - 45 - 2.1/2139=10, 2.1/2140=7...(15) HB VAL 119 - HB3 PRO 58 OK 26 57 - 45 - 2.1/2139=10, 2.1/2140=7...(15) HG3 GLU 67 - HB3 PRO 358 OK 14 91 - 15 - 1.8/8256=3, 8261/1.8=2...(5) HG3 GLU 67 - HB3 PRO 58 OK 14 91 - 15 - 1.8/8256=3, 8261/1.8=2...(5) HG3 GLU 114 - HB3 PRO 358 OK 13 57 - 22 - 1.8/124=2, ~512=2...(13) HG3 GLU 114 - HB3 PRO 58 OK 12 57 - 22 - 1.8/124=2, ~512=2...(12) QG GLU 54 - HB3 PRO 358 OK 11 72 - 15 - ~104=2, ~102=1, ~101=1...(6) QG GLU 54 - HB3 PRO 58 OK 11 72 - 15 - ~104=2, ~102=1, ~101=1...(6) HG3 GLU 85 - HB3 PRO 358 poor 9 83 - 11 - ~334=2, 8261/1.8=2, 1389/3.0=1 HG3 GLU 85 - HB3 PRO 58 poor 9 83 - 11 - ~334=2, 8261/1.8=2, 1389/3.0=1 HG3 GLU 113 - HB3 PRO 358 lone 8 85 - 10 - 836/4.0=4, 8261/1.8=1 HG2 PRO 40 - HB3 PRO 358 poor 8 65 - 12 - ~1542=1 HG3 GLU 113 - HB3 PRO 58 lone 8 85 - 9 - 836/4.0=4, 8261/1.8=1 HG2 PRO 40 - HB3 PRO 58 poor 8 65 - 12 - ~1542=1 HB2 PRO 38 - HB3 PRO 358 lone 7 65 - 10 - 2.9/8252=1 HB2 PRO 38 - HB3 PRO 58 lone 6 65 - 10 - 2.9/8252=1 HB2 LEU 89 - HB3 PRO 358 lone 6 68 - 9 - 3.0/8252=1, 4.0/2176=1 HB2 LEU 89 - HB3 PRO 58 lone 6 68 - 9 - 3.0/8252=1, 4.0/2176=1 HG3 GLU 81 - HB3 PRO 358 lone 2 77 - 3 - HG3 GLU 81 - HB3 PRO 58 lone 2 77 - 3 - HB2 MET 83 - HB3 PRO 358 lone 2 77 - 2 - HB2 MET 83 - HB3 PRO 58 lone 2 77 - 2 - Peak 8256 from fc12no.peaks (2.35, 2.08, 33.13 ppm; 4.02 A): 0 out of 14 assignments used, low quality = 0.24: HB VAL 88 - HB3 PRO 358 OK 13 75 - 17 - 2.1/2139=5, ~2133=3...(7) HB VAL 88 - HB3 PRO 58 OK 13 75 - 17 - 2.1/2139=5, ~2133=3...(7) HG2 GLU 67 - HB3 PRO 358 poor 7 57 - 13 - ~8261=2, 1.8/8255=2...(5) HG2 GLU 67 - HB3 PRO 58 poor 7 57 - 13 - ~8261=2, 1.8/8255=2...(5) HG3 GLU 60 - HB3 PRO 358 lone 6 96 - 6 - HG2 GLN 101 - HB3 PRO 358 poor 6 57 - 10 - ~4087=1 HG3 GLU 60 - HB3 PRO 58 lone 6 96 - 6 - HG2 GLN 101 - HB3 PRO 58 lone 6 57 - 10 - ~4087=1 HB2 LEU 87 - HB3 PRO 358 lone 5 83 - 6 - ~8225=2 HB2 LEU 87 - HB3 PRO 58 lone 5 83 - 6 - ~8225=2 QG GLU 99 - HB3 PRO 358 lone 2 97 - 2 - QG GLU 99 - HB3 PRO 58 lone 2 97 - 2 - HG2 GLU 41 - HB3 PRO 358 lone 1 57 - 1 - HG2 GLU 41 - HB3 PRO 58 lone 1 57 - 1 - Peak 8257 from fc12no.peaks (1.24, 2.08, 33.13 ppm; 3.93 A): 4 out of 6 assignments used, quality = 0.91: QB ALA 116 + HB3 PRO 358 OK 64 96 - 67 - 2132/1.8=12, 1625/2.3=12...(20) QB ALA 116 + HB3 PRO 58 OK 63 96 - 66 - 2132/1.8=12, 1625/2.3=12...(18) HB2 LEU 73 + HB3 PRO 358 OK 15 83 - 18 - 2132/1.8=4, 1.8/8258=3...(4) HB2 LEU 73 + HB3 PRO 58 OK 15 83 - 18 - 2132/1.8=4, 1.8/8258=3...(4) ?HB3 LEU 73 - HB3 PRO 358 lone 4 90 - 5 - 840/4.0=2, 2132/1.8=1 ?HB3 LEU 73 - HB3 PRO 58 lone 4 90 - 5 - 840/4.0=2, 2132/1.8=1 Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.14 A): 6 out of 10 assignments used, quality = 0.71: QD2 LEU 68 + HB3 PRO 358 OK 31 87 - 35 - ~8263=12, 2131/1.8=5...(10) QD2 LEU 68 + HB3 PRO 58 OK 30 87 - 35 - ~8263=12, 2131/1.8=5...(10) QD1 LEU 93 + HB3 PRO 358 OK 14 83 - 17 - 3287/3.0=5, 3273/1.8=4...(5) QD1 LEU 93 + HB3 PRO 58 OK 14 83 - 17 - 3287/3.0=5, 3273/1.8=4...(5) ?HB3 LEU 73 + HB3 PRO 358 OK 10 99 - 10 - 2131/1.8=2, 841/4.0=2...(4) ?HB3 LEU 73 + HB3 PRO 58 OK 10 99 - 10 - 2131/1.8=2, 841/4.0=2...(4) HG LEU 65 - HB3 PRO 358 lone 4 68 - 7 - 2131/1.8=1 HG LEU 65 - HB3 PRO 58 lone 4 68 - 6 - QD1 LEU 118 - HB3 PRO 358 lone 2 77 - 3 - QD1 LEU 118 - HB3 PRO 58 lone 2 77 - 3 - Peak 8259 from fc12no.peaks (3.92, 2.39, 33.13 ppm; 4.31 A): 4 out of 12 assignments used, quality = 0.96: HA ALA 116 + HB2 PRO 358 OK 70 98 - 71 - 2.1/2132=14, ~8257=11...(21) HA ALA 116 + HB2 PRO 58 OK 69 98 - 71 - 2.1/2132=14, ~8257=11...(21) HD2 PRO 98 + HB2 PRO 358 OK 38 87 - 44 - 3.6/2137=8, 8252/1.8=5...(22) HD2 PRO 98 + HB2 PRO 58 OK 37 87 - 43 - 3.6/2137=8, 8252/1.8=5...(22) HA ALA 115 - HB2 PRO 358 OK 16 81 - 20 - 3.6/2172=4, 3.0/1281=4...(7) HA ALA 115 - HB2 PRO 58 OK 16 81 - 19 - 3.6/2172=4, 3.0/1281=3...(6) QD PRO 38 - HB2 PRO 358 OK 13 96 - 13 - 8252/1.8=2, 1531/2.3=1 QD PRO 38 - HB2 PRO 58 OK 13 96 - 13 - 8252/1.8=2, 1531/2.3=1 HA LEU 89 - HB2 PRO 358 OK 12 83 - 14 - 8252/1.8=2, ~2176=1...(4) HA LEU 89 - HB2 PRO 58 OK 12 83 - 14 - 8252/1.8=2, ~2176=1...(4) HA LEU 65 - HB2 PRO 358 lone 9 100 - 9 - 2378/8263=3 HA LEU 65 - HB2 PRO 58 lone 9 100 - 9 - 2378/8263=3 Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.01 A): 5 out of 12 assignments used, quality = 0.94: QD PHE 92 + HB2 PRO 358 OK 56 100 - 56 - 2.2/2170=12, 8254/1.8=11...(13) QD PHE 92 + HB2 PRO 58 OK 56 100 - 56 - 2.2/2170=12, 8254/1.8=11...(13) HZ PHE 92 + HB2 PRO 358 OK 33 60 - 54 - 2.2/2170=12, 168=10...(12) HZ PHE 92 + HB2 PRO 58 OK 32 60 - 54 - 2.2/2170=12, 168=10...(12) HE22 GLN 59 + HB2 PRO 358 OK 29 99 - 29 - 8254/1.8=5, 164/4.0=5...(9) HE22 GLN 59 - HB2 PRO 58 OK 27 99 - 27 - 8254/1.8=5, 164/4.0=5...(8) H LEU 96 - HB2 PRO 358 OK 19 93 - 21 - 8254/1.8=4, 2162/3.0=3...(9) H LEU 96 - HB2 PRO 58 OK 19 93 - 21 - 8254/1.8=4, 2162/3.0=3...(9) HE22 GLN 107 - HB2 PRO 358 lone 3 81 - 3 - HE22 GLN 107 - HB2 PRO 58 lone 3 81 - 3 - H PHE 50 - HB2 PRO 358 lone 2 68 - 3 - H PHE 50 - HB2 PRO 58 lone 2 68 - 3 - Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.51 A): 3 out of 14 assignments used, quality = 0.90: HG2 PRO 58 + HB2 PRO 58 OK 68 68 - 100 - 2.3=100 HG2 PRO 58 + HB2 PRO 358 OK 63 68 - 93 - 836/4.0=11, 3.8/119=11...(40) HG3 GLU 67 + HB2 PRO 358 OK 18 85 - 21 - ~8256=3, 836/4.0=2...(8) HG3 GLU 67 - HB2 PRO 58 OK 17 85 - 21 - ~8256=3, 836/4.0=2...(8) HG3 GLU 85 - HB2 PRO 358 OK 14 73 - 18 - 2.5/334=3, 4.2/326=3...(8) HG3 GLU 85 - HB2 PRO 58 OK 13 73 - 18 - 2.5/334=3, 4.2/326=3...(7) HG3 GLU 113 - HB2 PRO 358 OK 12 97 - 13 - 836/4.0=6, 8255/1.8=1 HG3 GLU 113 - HB2 PRO 58 OK 12 97 - 12 - 836/4.0=5 QG GLU 54 - HB2 PRO 358 OK 11 60 - 19 - ~104=2, ~102=2, ~101=2...(10) QG GLU 54 - HB2 PRO 58 OK 11 60 - 19 - ~104=2, ~102=2, ~101=2...(10) HG3 GLU 81 - HB2 PRO 358 lone 4 92 - 4 - HG3 GLU 81 - HB2 PRO 58 lone 4 92 - 4 - HB2 MET 83 - HB2 PRO 358 lone 3 92 - 3 - HB2 MET 83 - HB2 PRO 58 lone 3 92 - 3 - Peak 8262 from fc12no.peaks (1.25, 2.39, 33.13 ppm; 4.45 A): 2 out of 6 assignments used, quality = 0.93: QB ALA 116 + HB2 PRO 358 OK 74 100 - 74 - 8257/1.8=17, 1625/2.3=15...(27) QB ALA 116 + HB2 PRO 58 OK 73 100 - 73 - 8257/1.8=17, 1625/2.3=15...(27) HB2 LEU 73 - HB2 PRO 358 OK 23 97 - 23 - 2138/1.8=4, 840/4.0=3...(6) HB2 LEU 73 - HB2 PRO 58 OK 22 97 - 23 - 2138/1.8=4, 840/4.0=3...(6) ?HB3 LEU 73 - HB2 PRO 358 lone 5 93 - 6 - 840/4.0=2, 8257/1.8=1 ?HB3 LEU 73 - HB2 PRO 58 lone 5 93 - 6 - 840/4.0=2, 8257/1.8=1 Peak 8263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.07 A): 2 out of 4 assignments used, quality = 0.55: QD1 LEU 68 + HB2 PRO 358 OK 33 99 - 34 - ~8258=6, 2.1/2131=6...(12) QD1 LEU 68 + HB2 PRO 58 OK 33 99 - 33 - ~8258=6, 2.1/2131=6...(12) ?HB3 LEU 73 - HB2 PRO 358 lone 2 100 - 2 - ?HB3 LEU 73 - HB2 PRO 58 lone 2 100 - 2 - Peak 8270 from fc12no.peaks (0.27, 0.73, 27.63 ppm; 3.01 A): 4 out of 8 assignments used, quality = 0.86: QD1 LEU 73 + QD1 LEU 387 OK 56 96 - 58 - 3110/2.1=11, 2.1/3133=11...(14) QD1 LEU 73 + QD1 LEU 87 OK 55 96 - 57 - 3110/2.1=11, 2.1/3133=11...(13) QD2 LEU 62 + QD1 LEU 387 OK 16 90 - 17 - 3110/2.1=3, 3125/2.1=2...(6) QD2 LEU 62 + QD1 LEU 87 OK 15 90 - 17 - 3110/2.1=3, 3125/2.1=2...(5) HB3 ARG 44 - QD1 LEU 387 lone 4 71 - 6 - HB3 ARG 44 - QD1 LEU 87 lone 4 71 - 6 - ?HB3 LEU 73 - QD1 LEU 387 lone 0 37 - 0 - ?HB3 LEU 73 - QD1 LEU 87 lone 0 37 - 0 - Peak 8271 from fc12no.peaks (-0.65, 0.73, 27.63 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + QD1 LEU 387 OK 78 93 - 84 - 3134/2.1=22, 2.1/8270=18...(27) QD2 LEU 73 + QD1 LEU 87 OK 77 93 - 83 - 3134/2.1=22, 2.1/8270=17...(27) Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.90 A): 4 out of 30 assignments used, quality = 0.96: QB LEU 84 + QD1 LEU 387 OK 67 97 - 69 - 2.5/3123=10, 3011/4.7=9...(27) QB LEU 84 + QD1 LEU 87 OK 66 97 - 68 - 2.5/3123=10, 3011/4.7=8...(27) HB2 LEU 86 + QD1 LEU 387 OK 39 99 - 40 - 4.3/3096=10, 3084/4.7=7...(12) HB2 LEU 86 + QD1 LEU 87 OK 34 99 - 34 - 4.3/3096=10, 3.1/3049=5...(12) QE MET 83 - QD1 LEU 387 OK 28 96 - 29 - 1636=5, 2937/3133=3...(11) QE MET 83 - QD1 LEU 87 OK 27 96 - 29 - 1636=5, 2937/3133=3...(11) HB2 LEU 62 - QD1 LEU 387 OK 24 95 - 25 - 3.1/3115=4, 3114/2.1=2...(11) HB2 LEU 62 - QD1 LEU 87 OK 23 95 - 24 - 3.1/3115=4, 3114/2.1=2...(11) HB2 LEU 45 - QD1 LEU 387 OK 18 97 - 18 - 3.0/3123=3, 1.8/1946=2...(7) HB2 LEU 45 - QD1 LEU 87 OK 17 97 - 17 - 3.0/3123=3, 1.8/1946=2...(7) HG2 ARG 70 - QD1 LEU 387 poor 10 83 - 12 - 2574=2, 1.8/2572=2...(5) HG2 ARG 70 - QD1 LEU 87 poor 9 83 - 11 - 2574=2, 1.8/2572=2...(5) QD LYS 80 - QD1 LEU 387 lone 7 76 - 9 - ~2882=2, 2853=1...(5) QD LYS 80 - QD1 LEU 87 lone 7 76 - 9 - ~2882=2, 2853=1...(5) HG2 ARG 78 - QD1 LEU 387 lone 6 99 - 6 - HG2 ARG 78 - QD1 LEU 87 lone 6 99 - 6 - HB2 ARG 108 - QD1 LEU 387 lone 5 99 - 5 - ~3129=2, 4.0/3097=1 HB2 ARG 108 - QD1 LEU 87 lone 5 99 - 5 - ~3129=2, 4.0/3097=1 QB ARG 48 - QD1 LEU 387 lone 3 83 - 4 - QB ARG 48 - QD1 LEU 87 lone 3 83 - 4 - HG3 ARG 123 - QD1 LEU 387 lone 3 95 - 3 - HG3 ARG 123 - QD1 LEU 87 lone 3 95 - 3 - HG3 PRO 109 - QD1 LEU 387 lone 2 90 - 2 - HG3 PRO 109 - QD1 LEU 87 lone 2 90 - 2 - HG3 ARG 103 - QD1 LEU 387 lone 2 81 - 2 - HG3 ARG 103 - QD1 LEU 87 lone 2 81 - 2 - HB3 GLU 53 - QD1 LEU 387 lone 1 64 - 1 - HB3 GLU 53 - QD1 LEU 87 lone 1 64 - 1 - ?HB3 LEU 73 - QD1 LEU 387 lone 0 26 - 0 - ?HB3 LEU 73 - QD1 LEU 87 lone 0 26 - 0 - Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.29 A): 8 out of 20 assignments used, quality = 0.90: HA LEU 84 + QD1 LEU 387 OK 40 69 - 58 - 3.0/3097=9, 2.5/3117=8...(16) HA LEU 84 + QD1 LEU 87 OK 39 69 - 57 - 3.0/3097=9, 2.5/3117=8...(15) HA LEU 62 + QD1 LEU 387 OK 23 98 - 24 - 8226/2.1=4, 4.0/3115=4...(8) HA LEU 62 + QD1 LEU 87 OK 22 98 - 23 - 8226/2.1=4, 4.0/3115=3...(7) HD3 PRO 112 + QD1 LEU 87 OK 18 85 - 22 - 8226/2.1=4, 2.3/3776=3...(7) HD3 PRO 112 + QD1 LEU 387 OK 18 85 - 22 - 8226/2.1=4, 2.3/3776=3...(7) HA LYS 80 + QD1 LEU 387 OK 18 99 - 18 - 2861=3, 8226/2.1=2...(6) HA LYS 80 + QD1 LEU 87 OK 18 99 - 18 - 2861=3, 8226/2.1=2...(6) HA3 GLY 94 - QD1 LEU 387 OK 13 99 - 13 - 8226/2.1=2, ~1174=2...(7) HA LEU 45 - QD1 LEU 387 OK 13 69 - 18 - 3128/2.1=2, 3124/2.1=2...(9) HA3 GLY 94 - QD1 LEU 87 OK 13 99 - 13 - 8226/2.1=2, ~1174=2...(6) HA ARG 66 - QD1 LEU 387 OK 12 94 - 13 - 8226/2.1=2, 2431=2...(4) HA ARG 66 - QD1 LEU 87 OK 12 94 - 13 - 8226/2.1=2, 2431=2...(5) HA LEU 45 - QD1 LEU 87 OK 12 69 - 17 - 3124/2.1=2, 3128/2.1=2...(8) HA GLU 113 - QD1 LEU 387 lone 8 96 - 8 - 8226/2.1=1, 3.6/1279=1 HA GLU 113 - QD1 LEU 87 lone 8 96 - 8 - 8226/2.1=1, 3.6/1279=1 HA VAL 104 - QD1 LEU 387 lone 6 97 - 6 - 3587/3.1=2, 8226/2.1=1 HA VAL 104 - QD1 LEU 87 lone 5 97 - 6 - 3587/3.1=2, 8226/2.1=1 HD3 PRO 58 - QD1 LEU 387 lone 5 64 - 8 - ~8225=2, 8226/2.1=1 HD3 PRO 58 - QD1 LEU 87 lone 5 64 - 8 - ~8225=2, 8226/2.1=1 Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.42 A): 4 out of 4 assignments used, quality = 0.59: HZ PHE 47 + QD1 LEU 387 OK 22 66 - 33 - 288/3.1=6, 290/3.1=5...(9) HZ PHE 47 + QD1 LEU 87 OK 21 66 - 32 - 288/3.1=6, 290/3.1=4...(9) HD1 TRP 72 + QD1 LEU 387 OK 19 74 - 25 - 52/4.1=4, 6.6/205=4...(10) HD1 TRP 72 + QD1 LEU 87 OK 18 74 - 25 - 52/4.0=4, 6.6/205=4...(10) Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 3.84 A): 7 out of 10 assignments used, quality = 0.64: QD1 LEU 118 + HB3 CYS 369 OK 17 99 - 17 - 8276/1.8=6, 2555/2.9=3...(6) QD1 LEU 118 + HB3 CYS 69 OK 16 99 - 16 - 8276/1.8=5, 2555/3.0=3...(6) ?HB3 LEU 73 + HB3 CYS 369 OK 15 100 - 15 - 8276/1.8=6, 2555/2.9=4 ?HB3 LEU 73 + HB3 CYS 69 OK 14 100 - 14 - 8276/1.8=6, 2555/3.0=4 QD2 LEU 118 + HB3 CYS 369 OK 12 76 - 15 - 8276/1.8=4, ~8276=4...(6) QD2 LEU 118 + HB3 CYS 69 OK 11 76 - 14 - 8276/1.8=4, ~8276=3...(6) QD1 LEU 93 + HB3 CYS 369 OK 11 100 - 11 - 3299/4.2=4, 8276/1.8=3 QD1 LEU 93 - HB3 CYS 69 lone 10 100 - 10 - 3299/4.6=4, 8276/1.8=3 HB3 LEU 96 - HB3 CYS 369 lone 4 87 - 4 - 8276/1.8=1 HB3 LEU 96 - HB3 CYS 69 lone 4 87 - 4 - 8276/1.8=1 Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.85 A): 8 out of 10 assignments used, quality = 0.71: QD1 LEU 118 + HB2 CYS 369 OK 19 99 - 19 - 8275/1.8=6, 2555/2.9=3...(7) QD1 LEU 118 + HB2 CYS 69 OK 17 99 - 17 - 8275/1.8=5, 2555/3.0=3...(7) ?HB3 LEU 73 + HB2 CYS 369 OK 16 100 - 16 - 8275/1.8=6, 2555/2.9=4 ?HB3 LEU 73 + HB2 CYS 69 OK 15 100 - 15 - 8275/1.8=6, 2555/3.0=4 QD2 LEU 118 + HB2 CYS 369 OK 14 76 - 18 - 8275/1.8=4, ~8275=4...(7) QD2 LEU 118 + HB2 CYS 69 OK 13 76 - 17 - 8275/1.8=4, ~8275=3...(7) QD1 LEU 93 + HB2 CYS 369 OK 11 100 - 11 - 3299/4.2=4, 8275/1.8=4 QD1 LEU 93 + HB2 CYS 69 OK 10 100 - 10 - 3299/4.6=4, 8275/1.8=3 HB3 LEU 96 - HB2 CYS 369 lone 4 87 - 5 - 8275/1.8=1, 4.7/2546=1 HB3 LEU 96 - HB2 CYS 69 lone 4 87 - 5 - 8275/1.8=1 Peak 8277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.76 A): 2 out of 10 assignments used, quality = 0.99: HG LEU 73 + QD1 LEU 73 OK 97 97 - 100 - 2.1=100 HG LEU 73 + QD1 LEU 373 OK 70 97 - 72 - 2.1/1930=12, 1915=11...(34) QD2 LEU 93 - QD1 LEU 373 lone 9 95 - 10 - QD2 LEU 93 - QD1 LEU 73 lone 9 95 - 9 - ?HB3 LEU 73 - QD1 LEU 373 lone 7 93 - 8 - 1931/2.1=1 ?HB3 LEU 73 - QD1 LEU 73 lone 7 93 - 8 - 1931/2.1=1 QD1 LEU 89 - QD1 LEU 373 lone 4 63 - 7 - QD1 LEU 89 - QD1 LEU 73 lone 4 63 - 6 - QD1 LEU 45 - QD1 LEU 373 lone 3 53 - 6 - QD1 LEU 45 - QD1 LEU 73 lone 3 53 - 6 - Peak 8278 from fc12no.peaks (1.82, 0.27, 26.98 ppm; 3.38 A): 4 out of 24 assignments used, quality = 0.98: HG LEU 87 + QD1 LEU 373 OK 67 95 - 71 - 2.1/3115=14, 2.1/3110=13...(19) HG LEU 87 + QD1 LEU 73 OK 67 95 - 70 - 2.1/3115=14, 2.1/3110=13...(19) HG LEU 84 + QD1 LEU 373 OK 56 97 - 57 - 2.1/8312=18, 2993=11...(14) HG LEU 84 + QD1 LEU 73 OK 55 97 - 57 - 2.1/8312=18, 2993=11...(14) HG3 PRO 112 - QD1 LEU 73 OK 34 96 - 35 - 3747=4, 2.3/3752=4...(11) HG3 PRO 112 - QD1 LEU 373 OK 34 96 - 35 - 3747=4, 2.3/3752=4...(11) HG LEU 86 - QD1 LEU 373 OK 33 93 - 36 - ~3068=10, 3066/2.1=9...(7) HG LEU 86 - QD1 LEU 73 OK 33 93 - 35 - ~3068=10, 3066/2.1=8...(7) HB ILE 100 - QD1 LEU 373 OK 13 97 - 13 - 3463/3.1=2, ~3462=1...(4) HB ILE 100 - QD1 LEU 73 OK 13 97 - 13 - 3463/3.1=2, ~3462=1...(4) HG2 GLN 91 - QD1 LEU 373 poor 10 73 - 13 - 1404/3.9=2, ~1781=1, 1.8/1920=1 HG2 GLN 91 - QD1 LEU 73 poor 8 73 - 11 - 1404/4.1=2, ~1781=1 HB3 ARG 74 - QD1 LEU 373 lone 7 82 - 8 - 4.0/1929=6 HB3 ARG 74 - QD1 LEU 73 lone 6 82 - 8 - 4.0/1929=5 HG2 ARG 103 - QD1 LEU 373 lone 5 83 - 6 - 3066/2.1=1 HG2 ARG 103 - QD1 LEU 73 lone 5 83 - 6 - 3066/2.1=1 HG2 ARG 123 - QD1 LEU 373 lone 3 96 - 3 - HB3 ARG 124 - QD1 LEU 373 lone 3 83 - 3 - HB3 ARG 124 - QD1 LEU 73 lone 3 83 - 3 - HG2 ARG 123 - QD1 LEU 73 lone 2 96 - 2 - HB3 GLU 53 - QD1 LEU 373 lone 2 66 - 3 - HB3 GLU 53 - QD1 LEU 73 lone 2 66 - 3 - HB3 GLU 41 - QD1 LEU 373 lone 1 77 - 1 - HB3 GLU 41 - QD1 LEU 73 lone 1 77 - 1 - Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.12 A): 6 out of 20 assignments used, quality = 0.96: HA LEU 84 + QD1 LEU 373 OK 44 66 - 66 - 4.0/8312=15, ~2938=10...(18) HA LEU 84 + QD1 LEU 73 OK 43 66 - 66 - 4.0/8312=15, ~2938=10...(18) HA LEU 62 + QD1 LEU 373 OK 42 95 - 44 - ~1781=8, 147=5...(12) HA LEU 62 + QD1 LEU 73 OK 41 95 - 43 - ~1781=8, 3.0/2284=4...(11) HD3 PRO 112 + QD1 LEU 373 OK 38 82 - 46 - 3753/2.1=6, 2.3/3747=6...(11) HD3 PRO 112 + QD1 LEU 73 OK 37 82 - 46 - 3753/2.1=6, 2.3/3747=6...(13) HA GLU 113 - QD1 LEU 73 OK 30 93 - 32 - 3842/3.1=5, 8156=5...(9) HA GLU 113 - QD1 LEU 373 OK 30 93 - 32 - 3842/3.1=5, 8156=5...(9) HA ARG 66 - QD1 LEU 73 OK 23 91 - 25 - 3.0/948=4, 2429/3.1=3...(8) HA ARG 66 - QD1 LEU 373 OK 23 91 - 25 - 3.0/948=4, 2429/3.1=3...(8) HA LYS 80 - QD1 LEU 373 OK 20 97 - 21 - 730/3.1=3, 8127/1635=1...(7) HA LYS 80 - QD1 LEU 73 OK 20 97 - 20 - 730/3.1=3, 8127/1635=1...(7) HA LEU 45 - QD1 LEU 373 OK 14 66 - 21 - ~691=7, 147=2, 3.6/1927=2 HA LEU 45 - QD1 LEU 73 OK 13 66 - 20 - ~691=6, 3.6/1927=2, 147=1 HA VAL 104 - QD1 LEU 373 OK 12 94 - 13 - 3590/3.1=2, ~3591=2...(4) HA VAL 104 - QD1 LEU 73 OK 12 94 - 12 - ~3591=2, 3590/3.1=2...(4) HA3 GLY 94 - QD1 LEU 373 lone 10 97 - 10 - 4.9/1923=2, ~1181=1 HA3 GLY 94 - QD1 LEU 73 lone 9 97 - 9 - 4.9/1923=1, ~1181=1 HD3 PRO 58 - QD1 LEU 373 poor 9 61 - 15 - ~2132=1, ~8262=1...(5) HD3 PRO 58 - QD1 LEU 73 poor 9 61 - 14 - ~2132=1, ~8262=1...(5) Peak 8280 from fc12no.peaks (1.00, 0.27, 26.98 ppm; 3.51 A): 4 out of 8 assignments used, quality = 0.99: QD2 LEU 87 + QD1 LEU 373 OK 76 97 - 79 - 3110=19, 3134/2.1=18...(21) QD2 LEU 87 + QD1 LEU 73 OK 76 97 - 78 - 3110=18, 3134/2.1=17...(21) ?HB3 LEU 73 + QD1 LEU 373 OK 54 97 - 56 - 1894/2.1=13, 1895=12...(10) ?HB3 LEU 73 + QD1 LEU 73 OK 54 97 - 55 - 1894/2.1=13, 1895=12...(10) HG LEU 65 - QD1 LEU 373 OK 24 66 - 37 - 2.1/8281=5, 2.1/2374=4...(13) HG LEU 65 - QD1 LEU 73 OK 24 66 - 37 - 2.1/8281=5, 2.1/2374=4...(13) QG2 VAL 119 - QD1 LEU 373 OK 12 80 - 16 - 2.1/3950=6, 1754/3.1=1 QG2 VAL 119 - QD1 LEU 73 OK 12 80 - 15 - 2.1/3950=6, 1754/3.1=1 Peak 8281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.12 A): 4 out of 8 assignments used, quality = 0.97: QD2 LEU 62 + QD1 LEU 365 OK 64 99 - 65 - 2261=9, 2374/2.1=7...(19) QD2 LEU 62 + QD1 LEU 65 OK 64 99 - 65 - 2261=10, 2374/2.1=7...(19) QD1 LEU 73 + QD1 LEU 365 OK 55 100 - 55 - 2374/2.1=7, 2375/2.1=6...(12) QD1 LEU 73 + QD1 LEU 65 OK 55 100 - 55 - 2374/2.1=7, 2375/2.1=6...(12) HB3 ARG 44 - QD1 LEU 365 OK 32 92 - 35 - 2374/2.1=5, 2375/2.1=4...(13) HB3 ARG 44 - QD1 LEU 65 OK 32 92 - 35 - 2374/2.1=5, 2375/2.1=4...(13) ?HB3 LEU 73 - QD1 LEU 365 lone 0 39 - 1 - ?HB3 LEU 73 - QD1 LEU 65 lone 0 39 - 1 - Peak 8282 from fc12no.peaks (0.91, 0.75, 26.34 ppm; 3.63 A): 12 out of 20 assignments used, quality = 0.92: QG1 VAL 88 + QD1 LEU 365 OK 33 99 - 33 - 2767/5.0=6, ~3140=4...(8) QG1 VAL 88 + QD1 LEU 65 OK 33 99 - 33 - 2767/5.0=6, ~3140=4...(7) QG2 ILE 100 + QD1 LEU 365 OK 30 95 - 32 - 3.0/2724=10, 3.2/8288=3...(11) QG2 ILE 100 + QD1 LEU 65 OK 30 95 - 32 - 3.0/2724=10, 3.2/8288=3...(11) QD1 LEU 93 + QD1 LEU 365 OK 16 78 - 21 - 2365/3.0=3, 4.8/2399=3...(5) QD1 LEU 93 + QD1 LEU 65 OK 16 78 - 20 - 2365/3.1=3, 4.8/2399=3...(5) QD2 LEU 118 + QD1 LEU 365 OK 12 100 - 12 - 2365/3.0=2, 2364/3.0=1, ~2365=1 QD2 LEU 118 + QD1 LEU 65 OK 12 100 - 12 - 2365/3.1=2, 2364/3.1=1, ~2365=1 QD1 LEU 118 + QD1 LEU 365 OK 11 85 - 13 - 2365/3.0=2, 2364/3.0=1 QD1 LEU 118 + QD1 LEU 65 OK 11 85 - 12 - 2365/3.1=2, 2364/3.1=1 HB3 LEU 96 + QD1 LEU 65 OK 10 99 - 10 - 3.8/2395=3 HB3 LEU 96 + QD1 LEU 365 OK 10 99 - 10 - 3.8/2395=3 QD2 LEU 86 - QD1 LEU 365 poor 9 76 - 12 - 3049=2, 3.1/2357=1 QD2 LEU 86 - QD1 LEU 65 poor 9 76 - 12 - 3049=2, 3.1/2357=1 QG1 VAL 77 - QD1 LEU 365 lone 9 97 - 9 - QG1 VAL 77 - QD1 LEU 65 lone 8 97 - 9 - ?HB3 LEU 73 - QD1 LEU 365 lone 5 100 - 5 - ?HB3 LEU 73 - QD1 LEU 65 lone 5 100 - 5 - QG2 VAL 77 - QD1 LEU 365 lone 3 65 - 5 - QG2 VAL 77 - QD1 LEU 65 lone 3 65 - 5 - Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.11 A): 8 out of 14 assignments used, quality = 0.95: QG ARG 66 + QD1 LEU 365 OK 50 99 - 51 - 2.1/2427=9, 2443/5.0=7...(16) QG ARG 66 + QD1 LEU 65 OK 47 99 - 47 - 2.1/2427=8, 942/5.0=7...(16) HG12 ILE 100 + QD1 LEU 365 OK 35 99 - 36 - 2.1/2724=13, ~8293=5...(11) HG12 ILE 100 + QD1 LEU 65 OK 35 99 - 35 - 2.1/2724=13, ~8293=5...(11) QB ALA 95 + QD1 LEU 65 OK 22 63 - 35 - 8168=8, 1711/2.1=8...(8) QB ALA 95 + QD1 LEU 365 OK 21 63 - 34 - 8168=7, 1711/2.1=7...(8) HB3 LEU 122 + QD1 LEU 365 OK 13 92 - 14 - 3.1/3049=2, ~8293=1...(4) HB3 LEU 122 + QD1 LEU 65 OK 13 92 - 14 - 3.1/3049=2, ~8293=1...(4) QB ALA 43 - QD1 LEU 65 poor 9 71 - 13 - 1633/2.1=3, 1627/3.1=2...(4) QB ALA 43 - QD1 LEU 365 poor 9 71 - 13 - 1633/2.1=3, 1627/3.0=2...(4) QG ARG 74 - QD1 LEU 365 lone 8 100 - 8 - 4.8/2683=2, 4.2/1003=1 QG ARG 74 - QD1 LEU 65 lone 8 100 - 8 - 4.8/2683=1, 4.2/1003=1 ?HB3 LEU 73 - QD1 LEU 365 lone 0 51 - 1 - ?HB3 LEU 73 - QD1 LEU 65 lone 0 51 - 1 - Peak 8284 from fc12no.peaks (1.83, 0.75, 26.34 ppm; 4.13 A): 5 out of 18 assignments used, quality = 0.95: HG2 GLN 91 + QD1 LEU 365 OK 53 99 - 54 - 3214/2.1=13, ~3216=10...(10) HG2 GLN 91 + QD1 LEU 65 OK 49 99 - 50 - 3214/2.1=11, ~3216=8...(11) HG3 PRO 112 + QD1 LEU 65 OK 45 99 - 46 - 3776=7, 2.3/3795=5...(16) HG3 PRO 112 + QD1 LEU 365 OK 45 99 - 46 - 3776=7, 2.3/3795=5...(16) HB ILE 100 + QD1 LEU 365 OK 32 92 - 35 - 3.2/2724=11, 2.1/8282=4...(11) HB ILE 100 - QD1 LEU 65 OK 32 92 - 35 - 3.2/2724=11, 2.1/8282=4...(11) HG LEU 87 - QD1 LEU 365 OK 21 81 - 26 - 2.1/2362=3, 3126=2...(13) HG LEU 87 - QD1 LEU 65 OK 21 81 - 26 - 2.1/2362=3, 3126=2...(12) HG LEU 84 - QD1 LEU 65 OK 16 97 - 16 - ~2373=2, ~2363=1, 2992=1...(7) HG LEU 84 - QD1 LEU 365 OK 16 97 - 16 - ~2373=2, 2992=1, ~2363=1...(7) HG LEU 86 - QD1 LEU 365 OK 12 73 - 16 - 2.1/3049=3, ~8293=2...(5) HG LEU 86 - QD1 LEU 65 OK 12 73 - 16 - 2.1/3049=3, ~8293=2...(5) HB2 LEU 122 - QD1 LEU 365 OK 12 87 - 13 - 1.8/8283=2, 3.1/3049=2...(5) HB2 LEU 122 - QD1 LEU 65 OK 11 87 - 13 - 1.8/8283=2, 3.1/3049=2...(5) HG2 ARG 103 - QD1 LEU 365 lone 4 100 - 4 - HG2 ARG 103 - QD1 LEU 65 lone 4 100 - 4 - HG2 ARG 123 - QD1 LEU 365 lone 3 99 - 3 - HG2 ARG 123 - QD1 LEU 65 lone 3 99 - 3 - Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.12 A): 5 out of 6 assignments used, quality = 0.95: HB3 PHE 47 + QD1 LEU 365 OK 53 98 - 55 - 2.4/2398=16, ~2404=11...(13) HB3 PHE 47 + QD1 LEU 65 OK 53 98 - 54 - 2.4/2398=16, ~2404=11...(13) HB3 PHE 92 + QD1 LEU 365 OK 42 71 - 60 - 2.5/2395=13, 4.1/2401=12...(12) HB3 PHE 92 + QD1 LEU 65 OK 42 71 - 59 - 2.5/2395=13, 4.1/2401=12...(12) HD3 ARG 66 + QD1 LEU 365 OK 35 96 - 37 - 3.2/2427=7, 2439/5.0=7...(9) HD3 ARG 66 - QD1 LEU 65 OK 33 96 - 34 - 3.2/2427=7, 2439/5.0=6...(8) Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.14 A): 6 out of 6 assignments used, quality = 0.94: HB2 PHE 92 + QD1 LEU 365 OK 62 97 - 63 - 2.5/2395=13, 4.1/2401=12...(15) HB2 PHE 92 + QD1 LEU 65 OK 61 97 - 63 - 2.5/2395=13, 4.1/2401=12...(15) HD2 ARG 66 + QD1 LEU 365 OK 27 76 - 36 - 3.2/2427=7, 2.5/8283=6...(9) HD2 ARG 66 + QD1 LEU 65 OK 25 76 - 33 - 3.2/2427=7, 2.5/8283=6...(8) HA CYS 69 + QD1 LEU 365 OK 18 100 - 18 - 2556=4, 3.0/2563=3...(4) HA CYS 69 + QD1 LEU 65 OK 18 100 - 18 - 2556=4, 3.0/2563=2...(4) Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 3.45 A): 2 out of 16 assignments used, quality = 0.96: HA LEU 65 + QD1 LEU 65 OK 81 99 - 82 - 4.0=65, 168/2.1=13...(12) HA LEU 65 + QD1 LEU 365 OK 77 99 - 78 - 168/2.1=12, 167=11...(31) HA LEU 89 - QD1 LEU 365 OK 32 97 - 33 - 3.0/1132=4, 365=3...(13) HA LEU 89 - QD1 LEU 65 OK 31 97 - 32 - 3.0/1132=4, 365=3...(14) HA ALA 115 - QD1 LEU 365 OK 19 96 - 20 - 2.1/1680=6, 3.0/1287=4...(5) HA ALA 115 - QD1 LEU 65 OK 18 96 - 19 - 2.1/1680=5, 3.0/1287=4...(5) HA ALA 116 - QD1 LEU 365 OK 16 100 - 16 - 3.0/979=2, 793/2.1=2...(6) HA ALA 116 - QD1 LEU 65 OK 15 100 - 15 - 3.0/979=2, 793/2.1=2...(5) QD PRO 38 - QD1 LEU 365 lone 4 100 - 4 - QD PRO 38 - QD1 LEU 65 lone 4 100 - 3 - QA GLY 106 - QD1 LEU 365 lone 2 65 - 3 - 2.5/8291=2 QA GLY 106 - QD1 LEU 65 lone 2 65 - 3 - 2.5/8291=2 HA GLN 82 - QD1 LEU 365 lone 2 63 - 3 - HA GLN 82 - QD1 LEU 65 lone 2 63 - 3 - HD2 PRO 98 - QD1 LEU 365 lone 0 65 - 1 - HD2 PRO 98 - QD1 LEU 65 lone 0 65 - 1 - Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.50 A): 6 out of 14 assignments used, quality = 0.88: HA PHE 92 + QD1 LEU 365 OK 51 89 - 58 - 3230=12, 3.0/2401=11...(16) HA PHE 92 + QD1 LEU 65 OK 50 89 - 57 - 3230=11, 3.0/2401=11...(15) HA ILE 100 + QD1 LEU 365 OK 23 100 - 23 - 4.2/2724=6, 3.2/8282=3...(7) HA ILE 100 + QD1 LEU 65 OK 23 100 - 23 - 4.2/2724=6, 3.2/8282=3...(7) HD2 PRO 75 + QD1 LEU 365 OK 11 97 - 11 - 2683=2, 1.8/2680=2, 2.9/2697=1 HD2 PRO 75 + QD1 LEU 65 OK 10 97 - 11 - 2683=2, 1.8/2680=2, 2.9/2697=1 HB3 SER 79 - QD1 LEU 365 lone 9 95 - 10 - 4.1/8290=8 HB3 SER 79 - QD1 LEU 65 lone 9 95 - 10 - 4.1/8290=8 HA GLU 90 - QD1 LEU 365 poor 8 63 - 13 - 3.6/1154=4, 3.0/1147=3...(5) HA GLU 90 - QD1 LEU 65 poor 8 63 - 13 - 3.6/1154=4, 3.0/1147=3...(4) HB3 SER 111 - QD1 LEU 65 lone 3 90 - 3 - HB3 SER 111 - QD1 LEU 365 lone 3 90 - 3 - HA ARG 46 - QD1 LEU 65 lone 2 60 - 4 - 2.9/671=1 HA ARG 46 - QD1 LEU 365 lone 2 60 - 4 - 2.9/671=1 Peak 8289 from fc12no.peaks (6.91, 0.75, 26.34 ppm; 3.29 A): 6 out of 12 assignments used, quality = 0.87: QD PHE 92 + QD1 LEU 365 OK 44 96 - 46 - 149=8, 4.5/2401=6...(12) QD PHE 92 + QD1 LEU 65 OK 43 96 - 45 - 149=8, 4.5/2401=6...(11) HZ PHE 92 + QD1 LEU 365 OK 22 93 - 23 - 2.2/164=6, 3.8/149=3...(8) HZ PHE 92 + QD1 LEU 65 OK 21 93 - 23 - 2.2/164=5, 3.8/149=3...(8) H PHE 50 + QD1 LEU 365 OK 20 97 - 21 - 779/2.1=6, 4.5/284=5...(5) H PHE 50 + QD1 LEU 65 OK 20 97 - 21 - 779/2.1=6, 4.5/284=5...(5) H LEU 96 - QD1 LEU 65 poor 7 60 - 12 - 3.6/1712=5, 2402/2.1=2 H LEU 96 - QD1 LEU 365 poor 7 60 - 12 - 3.6/1712=4, 2402/2.1=2 HE22 GLN 59 - QD1 LEU 365 lone 5 99 - 5 - HE22 GLN 59 - QD1 LEU 65 lone 5 99 - 5 - HE22 GLN 107 - QD1 LEU 365 lone 1 99 - 1 - HE22 GLN 107 - QD1 LEU 65 lone 1 99 - 1 - Peak 8290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.26 A): 0 out of 2 assignments used, low quality = 0.30: H LYS 80 - QD1 LEU 365 OK 17 76 - 22 - 2.9/2861=4, 4.0/2860=3...(8) H LYS 80 - QD1 LEU 65 OK 16 76 - 22 - 2.9/2861=4, 4.0/2860=3...(8) Peak 8291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.69 A): 0 out of 4 assignments used, low quality = 0.23: H ALA 102 - QD1 LEU 365 OK 12 100 - 12 - 4.7/1132=2, 1214/3.0=2 H ALA 102 - QD1 LEU 65 OK 12 100 - 12 - 4.7/1132=2, 1214/3.1=2 H GLY 106 - QD1 LEU 365 lone 3 95 - 4 - H GLY 106 - QD1 LEU 65 lone 3 95 - 4 - Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.00 A): 6 out of 20 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 99 99 - 100 - 3.1=100 HB3 LEU 96 + QD1 LEU 396 OK 95 99 - 96 - 905=19, 3.1/3314=17...(44) QG2 ILE 100 + QD1 LEU 96 OK 78 95 - 83 - 3465/2.1=21, 1609=20...(23) QG2 ILE 100 + QD1 LEU 396 OK 78 95 - 82 - 3465/2.1=21, 1609=20...(23) QD1 LEU 93 + QD1 LEU 396 OK 46 78 - 59 - 2.1/3318=16, 4.0/3261=11...(14) QD1 LEU 93 + QD1 LEU 96 OK 46 78 - 59 - 2.1/3318=16, 4.0/3261=11...(14) QG1 VAL 88 - QD1 LEU 396 OK 44 99 - 45 - 8193=14, 2.1/3319=5...(13) QG1 VAL 88 - QD1 LEU 96 OK 44 99 - 45 - 8193=14, 2.1/3319=5...(13) QG1 VAL 77 - QD1 LEU 96 OK 14 97 - 14 - 8193=4, 3147/2.1=1 QG1 VAL 77 - QD1 LEU 396 OK 14 97 - 14 - 8193=4, 3147/2.1=1 QD2 LEU 118 - QD1 LEU 96 OK 14 100 - 14 - QD2 LEU 118 - QD1 LEU 396 OK 14 100 - 14 - QD1 LEU 118 - QD1 LEU 96 OK 11 85 - 12 - QD1 LEU 118 - QD1 LEU 396 OK 10 85 - 12 - QG2 VAL 77 - QD1 LEU 396 poor 8 65 - 12 - 2.1/8193=4 QG2 VAL 77 - QD1 LEU 96 poor 8 65 - 12 - 2.1/8193=4 ?HB3 LEU 73 - QD1 LEU 96 lone 5 100 - 5 - ?HB3 LEU 73 - QD1 LEU 396 lone 5 100 - 5 - QD2 LEU 86 - QD1 LEU 96 lone 2 76 - 3 - QD2 LEU 86 - QD1 LEU 396 lone 2 76 - 3 - Peak 8293 from fc12no.peaks (0.87, 0.59, 25.69 ppm; 3.61 A): 0 out of 14 assignments used, low quality = 0.40: QD1 ILE 100 - QD2 LEU 365 OK 23 97 - 24 - 2724/2.1=12, ~8283=2...(7) QD1 ILE 100 - QD2 LEU 65 OK 22 97 - 23 - 2724/2.1=12, ~8283=2...(6) QD2 LEU 86 - QD2 LEU 365 poor 10 82 - 12 - 3049/2.1=2, 3.1/2371=1 QD2 LEU 86 - QD2 LEU 65 poor 9 82 - 11 - 3049/2.1=2, 3.1/2371=1 QD1 LEU 122 - QD2 LEU 365 lone 8 100 - 8 - QD1 LEU 122 - QD2 LEU 65 lone 8 100 - 8 - QD2 LEU 122 - QD2 LEU 365 lone 8 100 - 8 - 3049/2.1=1 QD2 LEU 122 - QD2 LEU 65 lone 8 100 - 8 - 3049/2.1=1 QQG VAL 104 - QD2 LEU 365 lone 6 100 - 6 - QQG VAL 104 - QD2 LEU 65 lone 6 100 - 6 - QG2 VAL 77 - QD2 LEU 365 lone 4 90 - 4 - 3.2/2379=1 QG2 VAL 77 - QD2 LEU 65 lone 4 90 - 4 - 3.2/2379=1 ?HB3 LEU 73 - QD2 LEU 365 lone 1 99 - 1 - ?HB3 LEU 73 - QD2 LEU 65 lone 1 99 - 1 - Peak 8294 from fc12no.peaks (1.30, 0.59, 25.69 ppm; 3.83 A): 4 out of 8 assignments used, quality = 0.78: HG3 GLN 91 + QD2 LEU 365 OK 33 73 - 45 - 1.8/3214=12, 3216=11...(9) HB3 LEU 62 + QD2 LEU 365 OK 32 96 - 34 - 3.1/2374=5, ~2361=3...(15) HB3 LEU 62 + QD2 LEU 65 OK 32 96 - 33 - 3.1/2374=5, ~2261=3...(14) HG3 GLN 91 + QD2 LEU 65 OK 30 73 - 41 - 1.8/3214=10, 3216=9...(10) QG2 THR 56 - QD2 LEU 365 lone 3 82 - 3 - QG2 THR 56 - QD2 LEU 65 lone 3 82 - 3 - ?HB3 LEU 73 - QD2 LEU 365 lone 2 87 - 2 - ?HB3 LEU 73 - QD2 LEU 65 lone 2 87 - 2 - Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.87 A): 8 out of 18 assignments used, quality = 0.94: QB ALA 95 + QD2 LEU 65 OK 48 99 - 49 - 1711=14, 3.6/8299=12...(10) QB ALA 95 + QD2 LEU 365 OK 47 99 - 48 - 1711=13, 3.6/8299=12...(10) QG ARG 66 + QD2 LEU 365 OK 37 91 - 41 - 2443/5.0=6, 4.3/947=6...(15) QG ARG 66 + QD2 LEU 65 OK 34 91 - 38 - 4.3/947=8, ~2427=5...(15) QB ALA 43 + QD2 LEU 65 OK 16 100 - 16 - 1633/2.1=4, 1627/3.1=2...(4) QB ALA 43 + QD2 LEU 365 OK 16 100 - 16 - 1633/2.1=4, 1627/3.0=2...(4) HG12 ILE 100 + QD2 LEU 365 OK 15 59 - 26 - ~2724=7, 2.1/8293=7...(8) HG12 ILE 100 + QD2 LEU 65 OK 15 59 - 25 - ~2724=7, 2.1/8293=7...(8) HG2 LYS 80 - QD2 LEU 365 lone 7 90 - 8 - ~2860=2, ~2853=2...(4) HG2 LYS 80 - QD2 LEU 65 lone 7 90 - 8 - ~2860=2, ~2853=2...(4) HG LEU 45 - QD2 LEU 365 lone 6 98 - 6 - HG LEU 45 - QD2 LEU 65 lone 6 98 - 6 - QG ARG 48 - QD2 LEU 365 lone 6 95 - 6 - 1987/303=1, 1987/2404=1 QG ARG 48 - QD2 LEU 65 lone 6 95 - 6 - 1987/303=1, 1987/2404=1 QG ARG 74 - QD2 LEU 365 lone 2 82 - 3 - QG ARG 74 - QD2 LEU 65 lone 2 82 - 3 - ?HB3 LEU 73 - QD2 LEU 365 lone 0 47 - 1 - ?HB3 LEU 73 - QD2 LEU 65 lone 0 47 - 1 - Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.51 A): 10 out of 20 assignments used, quality = 0.93: HG2 GLN 91 + QD2 LEU 365 OK 39 100 - 39 - 1.8/3216=11, 3214=11...(8) HG2 GLN 91 + QD2 LEU 65 OK 35 100 - 35 - 1.8/3216=9, 3214=9...(8) QB ARG 66 + QD2 LEU 365 OK 27 67 - 40 - 3.3/947=6, 2427/2.1=4...(18) QB ARG 66 + QD2 LEU 65 OK 26 67 - 39 - 3.3/947=7, 2427/2.1=4...(17) HG3 PRO 112 + QD2 LEU 365 OK 24 94 - 25 - 3776/2.1=5, ~3787=3...(9) HG3 PRO 112 + QD2 LEU 65 OK 24 94 - 25 - 3776/2.1=5, ~3787=3...(9) HB ILE 100 + QD2 LEU 365 OK 17 82 - 21 - 3.2/8293=5, ~2724=4...(9) HB ILE 100 + QD2 LEU 65 OK 17 82 - 21 - 3.2/8293=5, ~2724=4...(8) HG LEU 87 + QD2 LEU 365 OK 11 67 - 16 - 2.1/2372=2, 2.1/2373=2...(7) HG LEU 87 + QD2 LEU 65 OK 11 67 - 16 - 2.1/2372=2, 2.1/2373=2...(6) HB2 LEU 122 - QD2 LEU 365 lone 9 94 - 10 - 3.1/8293=2, 3.1/8293=2 HB2 LEU 122 - QD2 LEU 65 lone 9 94 - 9 - 3.1/8293=2, 3.1/8293=2 HG LEU 84 - QD2 LEU 365 lone 8 90 - 9 - 2.1/2373=2, 2992/2.1=1 HG LEU 84 - QD2 LEU 65 lone 8 90 - 9 - 2.1/2373=2, 2992/2.1=1, ~2363=1 HG LEU 86 - QD2 LEU 365 poor 7 59 - 11 - 2.1/8293=3, ~3049=2, 3.0/2371=1 HG LEU 86 - QD2 LEU 65 poor 7 59 - 11 - 2.1/8293=3, ~3049=2, 3.0/2371=1 HG2 ARG 103 - QD2 LEU 365 lone 2 100 - 2 - HG2 ARG 103 - QD2 LEU 65 lone 2 100 - 2 - HG2 ARG 123 - QD2 LEU 365 lone 1 94 - 2 - HG2 ARG 123 - QD2 LEU 65 lone 1 94 - 2 - Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.21 A): 0 out of 6 assignments used, low quality = 0.22: HA MET 83 - QD2 LEU 365 OK 12 96 - 12 - ~2960=2, 3.9/2370=2...(6) HA MET 83 - QD2 LEU 65 OK 11 96 - 12 - ~2960=2, 3.9/2370=2...(6) HD2 PRO 109 - QD2 LEU 365 lone 1 95 - 1 - HD2 PRO 109 - QD2 LEU 65 lone 1 95 - 1 - HD3 PRO 40 - QD2 LEU 365 lone 0 73 - 0 - HD3 PRO 40 - QD2 LEU 65 lone 0 73 - 0 - Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.78 A): 2 out of 12 assignments used, quality = 0.99: HA LEU 65 + QD2 LEU 65 OK 93 100 - 93 - 4.0=85, 3.0/937=11...(15) HA LEU 65 + QD2 LEU 365 OK 85 100 - 86 - 168=19, 3.0/937=10...(33) HA LEU 89 - QD2 LEU 365 OK 26 82 - 32 - 8287/2.1=4, 3.0/2371=3...(16) HA LEU 89 - QD2 LEU 65 OK 26 82 - 31 - 8287/2.1=4, 3.0/2371=3...(16) HA ALA 116 - QD2 LEU 365 OK 15 98 - 15 - 792/2.1=2, ~979=2...(6) HA ALA 116 - QD2 LEU 65 OK 14 98 - 14 - 792/2.1=2, ~979=2...(6) HA ALA 115 - QD2 LEU 365 OK 12 80 - 15 - ~1680=4, ~1287=3...(5) HA ALA 115 - QD2 LEU 65 OK 11 80 - 14 - ~1680=4, ~1287=3...(4) QD PRO 38 - QD2 LEU 365 lone 4 95 - 4 - QD PRO 38 - QD2 LEU 65 lone 4 95 - 4 - HD2 PRO 98 - QD2 LEU 365 lone 1 86 - 1 - HD2 PRO 98 - QD2 LEU 65 lone 1 86 - 1 - Peak 8299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 3.98 A): 0 out of 2 assignments used, low quality = 0.20: H LEU 96 - QD2 LEU 65 OK 10 62 - 17 - 3.6/1711=8, 2395/2.1=3 H LEU 96 - QD2 LEU 365 OK 10 62 - 17 - 3.6/1711=8, 2395/2.1=3 Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.16 A): 4 out of 8 assignments used, quality = 0.92: QB ALA 116 + QD1 LEU 62 OK 60 100 - 60 - 1619=22, 1618/2.1=8...(18) QB ALA 116 + QD1 LEU 362 OK 59 100 - 59 - 1619=22, 1618/2.1=8...(18) HB2 LEU 73 + QD1 LEU 62 OK 32 99 - 32 - 3.1/2269=3, 242/2.1=3...(11) HB2 LEU 73 + QD1 LEU 362 OK 32 99 - 32 - 3.1/2269=3, 242/2.1=3...(11) ?HB3 LEU 73 - QD1 LEU 62 lone 5 92 - 5 - ?HB3 LEU 73 - QD1 LEU 362 lone 5 92 - 5 - HG3 GLN 91 - QD1 LEU 62 lone 3 63 - 5 - 1.8/8302=1 HG3 GLN 91 - QD1 LEU 362 lone 3 63 - 5 - 1.8/8302=1 Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.57 A): 0 out of 14 assignments used, low quality = 0.42: QB ARG 66 - QD1 LEU 62 OK 25 100 - 26 - 8209/2.1=3, 3147/8300=3...(11) QB ARG 66 - QD1 LEU 362 OK 22 100 - 22 - 8209/2.1=3, 2.5/3837=3...(10) HG LEU 96 - QD1 LEU 62 poor 10 89 - 11 - ~3320=2, 8209/2.1=2...(4) HB3 PRO 109 - QD1 LEU 62 poor 10 60 - 16 - 3686/2.1=2, 8209/2.1=2...(6) HB3 PRO 109 - QD1 LEU 362 poor 10 60 - 16 - 3686/2.1=2, 8209/2.1=2...(6) HB2 LYS 80 - QD1 LEU 62 lone 9 90 - 10 - 8209/2.1=1 HB2 LYS 80 - QD1 LEU 362 lone 9 90 - 10 - 8209/2.1=1 HG LEU 96 - QD1 LEU 362 lone 9 89 - 10 - ~3320=2, 8209/2.1=1, 3.0/2270=1 HG2 GLN 91 - QD1 LEU 62 lone 6 85 - 7 - 1.8/2271=1, ~8208=1...(4) HG2 GLN 91 - QD1 LEU 362 lone 6 85 - 7 - ~8208=1, 1.8/2271=1, 3.6/2290=1 HB2 LEU 122 - QD1 LEU 62 lone 1 98 - 1 - HB2 LEU 122 - QD1 LEU 362 lone 1 98 - 1 - HG2 ARG 103 - QD1 LEU 62 lone 1 73 - 1 - HG2 ARG 103 - QD1 LEU 362 lone 1 73 - 1 - Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.52 A): 4 out of 32 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 362 OK 91 100 - 91 - 8265=30, 8264/2.1=28...(31) HB2 PRO 112 + QD1 LEU 62 OK 73 100 - 73 - 3792=11, 1.8/3791=11...(27) QB GLN 59 + QD1 LEU 362 OK 55 95 - 59 - 2.5/2196=10, 3.3/8308=9...(22) QB GLN 59 + QD1 LEU 62 OK 54 95 - 57 - 2.5/2196=10, 3.3/8308=9...(21) HG2 PRO 109 - QD1 LEU 62 OK 18 98 - 19 - 2.3/8302=3, ~3686=2...(7) HG2 PRO 109 - QD1 LEU 362 OK 18 98 - 18 - 2.3/8302=3, ~3686=2...(7) HB3 PRO 58 - QD1 LEU 62 OK 14 78 - 19 - 4.0/8308=7, 170/8306=2...(4) QB GLU 114 - QD1 LEU 62 OK 13 89 - 15 - 3.9/1288=6 HB3 PRO 58 - QD1 LEU 362 OK 13 78 - 17 - 4.0/8308=7, 8257/1619=2 QB GLU 114 - QD1 LEU 362 OK 13 89 - 14 - 3.9/1288=6 QB GLU 67 - QD1 LEU 362 lone 5 71 - 7 - 4.7/3837=2 HB2 GLU 60 - QD1 LEU 362 lone 5 60 - 8 - 881/4.7=1, 897/4.6=1 HG3 PRO 97 - QD1 LEU 62 lone 5 100 - 5 - QB GLU 67 - QD1 LEU 62 lone 4 71 - 6 - 4.7/3837=2 QB GLN 105 - QD1 LEU 62 lone 4 100 - 4 - HB2 LEU 118 - QD1 LEU 62 lone 4 73 - 6 - HB2 LEU 118 - QD1 LEU 362 lone 4 73 - 6 - HG3 PRO 97 - QD1 LEU 362 lone 4 100 - 4 - HB2 GLU 60 - QD1 LEU 62 lone 4 60 - 7 - 881/4.4=1 QB GLN 105 - QD1 LEU 362 lone 4 100 - 3 - QB GLU 85 - QD1 LEU 62 lone 3 68 - 4 - QB PRO 75 - QD1 LEU 62 lone 3 99 - 3 - QB PRO 75 - QD1 LEU 362 lone 3 99 - 3 - QB GLU 85 - QD1 LEU 362 lone 3 68 - 4 - HG3 PRO 98 - QD1 LEU 62 lone 2 100 - 2 - HG3 PRO 98 - QD1 LEU 362 lone 2 100 - 2 - HB3 PRO 38 - QD1 LEU 62 lone 2 89 - 2 - HB3 PRO 38 - QD1 LEU 362 lone 2 89 - 2 - HG3 PRO 40 - QD1 LEU 362 lone 1 93 - 2 - HG3 PRO 40 - QD1 LEU 62 lone 1 93 - 2 - QG PRO 126 - QD1 LEU 62 lone 1 60 - 1 - QG PRO 126 - QD1 LEU 362 lone 1 60 - 1 - Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 3.36 A): 6 out of 22 assignments used, quality = 1.00: HD3 PRO 112 + QD1 LEU 362 OK 76 97 - 79 - 3.0/8265=19, 3.0/8267=18...(23) HA LEU 62 + QD1 LEU 62 OK 75 93 - 80 - 4.0=61, 2.9/889=10...(16) HA LEU 62 + QD1 LEU 362 OK 70 93 - 75 - 3.0/770=10, 2.9/889=9...(31) HD3 PRO 112 + QD1 LEU 62 OK 53 97 - 55 - 3.0/3791=8, 3.0/3792=7...(19) HA GLU 113 + QD1 LEU 362 OK 47 100 - 47 - 3837=10, 3.0/1274=7...(13) HA GLU 113 + QD1 LEU 62 OK 47 100 - 47 - 3837=10, 3.0/1274=7...(13) HA ARG 66 - QD1 LEU 62 OK 25 100 - 25 - 2.5/8302=6, 3837=3...(8) HA ARG 66 - QD1 LEU 362 OK 23 100 - 23 - 2.5/8302=5, 3837=3...(7) HA3 GLY 94 - QD1 LEU 362 OK 10 99 - 10 - ~8217=1, 3309/4.7=1 HA3 GLY 94 - QD1 LEU 62 lone 10 99 - 10 - 3309/4.4=1, ~8217=1 HA LYS 80 - QD1 LEU 362 lone 9 100 - 9 - 3.0/8302=2 HA LYS 80 - QD1 LEU 62 lone 9 100 - 9 - 3.0/8302=2 HD3 PRO 58 - QD1 LEU 62 lone 8 83 - 9 - HD3 PRO 58 - QD1 LEU 362 lone 7 83 - 9 - HD2 PRO 97 - QD1 LEU 62 lone 5 76 - 7 - HD2 PRO 97 - QD1 LEU 362 lone 5 76 - 6 - HA2 GLY 110 - QD1 LEU 62 lone 4 73 - 6 - HA VAL 104 - QD1 LEU 62 lone 4 100 - 4 - HA2 GLY 110 - QD1 LEU 362 lone 4 73 - 6 - HA VAL 104 - QD1 LEU 362 lone 4 100 - 4 - HD2 PRO 126 - QD1 LEU 62 lone 1 65 - 1 - HD2 PRO 126 - QD1 LEU 362 lone 1 65 - 1 - Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.78 A): 4 out of 12 assignments used, quality = 0.47: HA GLU 90 + QD1 LEU 362 OK 17 92 - 19 - 1875/3.1=4, 3.0/2303=3...(9) HA GLU 90 + QD1 LEU 62 OK 17 92 - 18 - 1875/3.1=3, 3.0/2303=3...(9) HA ILE 100 + QD1 LEU 62 OK 13 96 - 14 - 3462=3, 3.2/2270=2...(6) HA ILE 100 + QD1 LEU 362 OK 12 96 - 13 - 3462=3, 3.2/2270=2...(6) HB3 SER 111 - QD1 LEU 362 lone 4 60 - 7 - 4.9/8304=3 HB3 SER 111 - QD1 LEU 62 lone 4 60 - 6 - 4.9/8304=2, 3738/8265=1 HA ALA 43 - QD1 LEU 362 lone 2 71 - 3 - HA ALA 43 - QD1 LEU 62 lone 2 71 - 3 - HD2 PRO 75 - QD1 LEU 62 lone 2 76 - 2 - HD2 PRO 75 - QD1 LEU 362 lone 2 76 - 2 - HB3 SER 79 - QD1 LEU 62 lone 1 68 - 1 - HB3 SER 79 - QD1 LEU 362 lone 1 68 - 1 - Peak 8307 from fc12no.peaks (7.02, 0.48, 25.37 ppm; 4.05 A): 4 out of 6 assignments used, quality = 0.77: QE PHE 92 + QD1 LEU 362 OK 45 63 - 71 - ~8215=26, 2309/2.1=12...(17) * QE PHE 92 + QD1 LEU 62 OK 34 63 - 54 - 2309/2.1=10, ~147=6...(16) QD PHE 50 + QD1 LEU 362 OK 22 100 - 22 - 3.7/2036=5, 2309/2.1=4...(8) QD PHE 50 + QD1 LEU 62 OK 20 100 - 20 - 3.7/2036=5, 2309/2.1=3...(7) HD2 HIS 51 - QD1 LEU 362 lone 5 90 - 5 - 5.7/8311=1 HD2 HIS 51 - QD1 LEU 62 lone 5 90 - 5 - 5.7/8311=1 Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 3.96 A): 2 out of 8 assignments used, quality = 0.76: H GLN 59 + QD1 LEU 362 OK 51 83 - 62 - 2.9/2196=11, 842=7...(22) H GLN 59 + QD1 LEU 62 OK 51 83 - 61 - 2.9/2196=11, 842=7...(22) H GLN 101 - QD1 LEU 62 poor 7 65 - 11 - 3.6/8305=5, 4.3/2270=2 H GLN 101 - QD1 LEU 362 poor 7 65 - 11 - 3.6/8305=4, 4.3/2270=1 H GLY 127 - QD1 LEU 62 lone 4 83 - 5 - 4.6/8310=1 H GLY 127 - QD1 LEU 362 lone 4 83 - 5 - 4.6/8310=1 H GLU 53 - QD1 LEU 362 lone 1 78 - 2 - H GLU 53 - QD1 LEU 62 lone 1 78 - 2 - Peak 8309 from fc12no.peaks (8.86, 0.48, 25.37 ppm; 4.47 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8310 from fc12no.peaks (7.95, 0.48, 25.37 ppm; 4.36 A): 4 out of 12 assignments used, quality = 0.87: H ALA 115 + QD1 LEU 62 OK 60 100 - 60 - 1288=16, 4.6/978=8...(26) H ALA 115 + QD1 LEU 362 OK 60 100 - 60 - 1288=16, 4.6/978=8...(24) H GLY 128 + QD1 LEU 62 OK 12 96 - 12 - 288/4.0=2, 629/8306=2 H GLY 128 + QD1 LEU 362 OK 10 96 - 10 - 288/3.8=2 H VAL 104 - QD1 LEU 62 lone 5 93 - 5 - H VAL 104 - QD1 LEU 362 lone 4 93 - 5 - H ARG 70 - QD1 LEU 62 lone 3 97 - 3 - H ARG 70 - QD1 LEU 362 lone 3 97 - 3 - H GLY 121 - QD1 LEU 62 lone 2 93 - 2 - H GLY 121 - QD1 LEU 362 lone 2 93 - 2 - H GLU 41 - QD1 LEU 62 lone 2 97 - 2 - H GLU 41 - QD1 LEU 362 lone 2 97 - 2 - Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.40 A): 4 out of 8 assignments used, quality = 0.95: H ALA 63 + QD1 LEU 362 OK 73 100 - 74 - 905=24, 904/2.1=13...(13) H ALA 63 + QD1 LEU 62 OK 64 100 - 64 - 905=19, 901/3.1=15...(14) H GLU 90 + QD1 LEU 62 OK 29 76 - 38 - 3.0/8305=8, 2311/2.1=4...(13) H GLU 90 + QD1 LEU 362 OK 28 76 - 37 - 3.0/8305=8, 2311/2.1=4...(12) H HIS 51 - QD1 LEU 62 OK 17 100 - 17 - 3.6/2036=7, 4.5/8307=4 H HIS 51 - QD1 LEU 362 OK 17 100 - 17 - 3.6/2036=7, 4.5/8307=4 H THR 56 - QD1 LEU 362 lone 6 99 - 6 - 4.0/2271=1, 176/4.7=1 H THR 56 - QD1 LEU 62 lone 6 99 - 6 - 176/4.4=1, 4.0/2271=1 Peak 8312 from fc12no.peaks (0.26, 0.74, 25.37 ppm; 2.72 A): 0 out of 4 assignments used, low quality = 0.45: QD1 LEU 73 - QD1 LEU 384 OK 26 68 - 38 - 2.1/3067=10, 1918=5...(9) QD1 LEU 73 - QD1 LEU 84 OK 26 68 - 38 - 2.1/3067=10, 1918=5...(9) ?HB3 LEU 73 - QD1 LEU 384 lone 0 36 - 0 - ?HB3 LEU 73 - QD1 LEU 84 lone 0 36 - 0 - Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.52 A): 3 out of 24 assignments used, quality = 0.95: HG LEU 84 + QD1 LEU 84 OK 90 90 - 100 - 2.1=100 HG LEU 87 + QD1 LEU 384 OK 27 99 - 27 - 3126=3, 2.1/3109=3...(14) HG LEU 87 + QD1 LEU 84 OK 27 99 - 27 - 3126=3, 2.1/3109=3...(14) HG LEU 84 - QD1 LEU 384 OK 22 90 - 24 - 2992=4, 2.5/322=3...(9) HG3 PRO 112 - QD1 LEU 384 OK 18 85 - 21 - 1.8/8314=9, 3776=3...(6) HG3 PRO 112 - QD1 LEU 84 OK 18 85 - 21 - 1.8/8314=9, 3776=3...(6) HG LEU 86 - QD1 LEU 84 OK 17 100 - 17 - 2.1/3049=5, 5.3/3023=2...(6) HG LEU 86 - QD1 LEU 384 OK 17 100 - 17 - 2.1/3049=5, 5.3/3023=2...(6) QE MET 83 - QD1 LEU 384 OK 15 60 - 25 - 1636=7, 3.3/3002=3...(9) QE MET 83 - QD1 LEU 84 OK 15 60 - 25 - 1636=7, 3.3/3002=3...(9) HB3 ARG 74 - QD1 LEU 384 lone 7 100 - 7 - 4.8/2680=2, 4.8/3006=1 HB3 ARG 74 - QD1 LEU 84 lone 7 100 - 7 - 4.8/2680=1, 4.8/3006=1 HB ILE 100 - QD1 LEU 384 lone 3 96 - 4 - HB ILE 100 - QD1 LEU 84 lone 3 96 - 4 - HB3 GLU 41 - QD1 LEU 384 lone 2 99 - 2 - HB3 GLU 41 - QD1 LEU 84 lone 2 99 - 2 - QB ARG 48 - QD1 LEU 84 lone 2 83 - 2 - 3.2/748=1 QB ARG 48 - QD1 LEU 384 lone 2 83 - 2 - HB3 ARG 124 - QD1 LEU 384 lone 1 100 - 1 - HB3 ARG 124 - QD1 LEU 84 lone 1 100 - 1 - HG2 ARG 123 - QD1 LEU 384 lone 1 85 - 1 - HG2 ARG 123 - QD1 LEU 84 lone 1 85 - 1 - HB3 GLU 53 - QD1 LEU 84 lone 1 96 - 1 - HB3 GLU 53 - QD1 LEU 384 lone 0 96 - 1 - Peak 8314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.51 A): 2 out of 2 assignments used, quality = 0.47: HG2 PRO 112 + QD1 LEU 384 OK 28 93 - 30 - 1.8/3776=6, 2.3/3793=3...(12) HG2 PRO 112 + QD1 LEU 84 OK 27 93 - 29 - 1.8/3776=6, 2.3/3793=3...(12) Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.08 A): 4 out of 8 assignments used, quality = 0.72: HD3 PRO 75 + QD1 LEU 384 OK 27 100 - 28 - 2680=6, 1.8/3006=5...(7) HD3 ARG 70 + QD1 LEU 384 OK 27 93 - 29 - 3.0/2574=5, 3.0/2572=4...(9) HD3 PRO 75 + QD1 LEU 84 OK 27 100 - 27 - 2680=6, 1.8/3006=5...(7) HD3 ARG 70 + QD1 LEU 84 OK 27 93 - 29 - 3.0/2574=5, 3.0/2572=4...(9) HD2 ARG 44 - QD1 LEU 384 lone 9 100 - 9 - 2.9/3027=1, 1.8/3002=1 HD2 ARG 44 - QD1 LEU 84 lone 9 100 - 9 - 2.9/3027=1, 1.8/3002=1 QD ARG 74 - QD1 LEU 384 lone 5 89 - 6 - 5.2/3026=1 QD ARG 74 - QD1 LEU 84 lone 5 89 - 6 - 5.2/3026=1 Peak 8316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.11 A): 2 out of 4 assignments used, quality = 0.65: HA MET 83 + QD1 LEU 384 OK 42 100 - 42 - 3.6/3025=7, 3.0/3004=6...(16) HA MET 83 + QD1 LEU 84 OK 40 100 - 41 - 3.6/3025=8, 3.0/3004=6...(13) HD2 PRO 109 - QD1 LEU 384 lone 10 100 - 10 - 3.8/8317=3 HD2 PRO 109 - QD1 LEU 84 lone 10 100 - 10 - 3.8/8317=3 Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.34 A): 0 out of 18 assignments used, low quality = 0.00: HA ARG 108 - QD1 LEU 384 lone 9 97 - 10 - 3.8/8316=2, 3.8/2996=2 HA ARG 108 - QD1 LEU 84 lone 9 97 - 10 - 3.8/8316=2, 3.8/2996=2 HA ALA 61 - QD1 LEU 384 lone 4 96 - 4 - 2.1/1598=2 HA ALA 61 - QD1 LEU 84 lone 4 96 - 4 - 2.1/1598=2 HB2 SER 111 - QD1 LEU 84 lone 2 100 - 2 - HB2 SER 111 - QD1 LEU 384 lone 2 100 - 2 - HB THR 56 - QD1 LEU 84 lone 2 93 - 2 - HB THR 56 - QD1 LEU 384 lone 2 93 - 2 - HA LEU 122 - QD1 LEU 84 lone 2 99 - 2 - HA LEU 122 - QD1 LEU 384 lone 2 99 - 2 - HA ARG 123 - QD1 LEU 384 lone 2 78 - 2 - HA ARG 123 - QD1 LEU 84 lone 2 78 - 2 - HA GLN 107 - QD1 LEU 84 lone 2 76 - 2 - HA GLN 107 - QD1 LEU 384 lone 1 76 - 2 - HA3 GLY 110 - QD1 LEU 84 lone 1 73 - 1 - HA3 GLY 110 - QD1 LEU 384 lone 1 73 - 1 - HA ALA 55 - QD1 LEU 84 lone 0 71 - 1 - HA ALA 55 - QD1 LEU 384 lone 0 71 - 1 - Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.51 A): 0 out of 22 assignments used, low quality = 0.34: HA LEU 89 - QD1 LEU 84 OK 14 96 - 15 - 365=2, 385/4.9=2...(6) HA LEU 89 - QD1 LEU 384 OK 13 96 - 14 - 365=2, ~2999=1...(5) HA GLN 82 - QD1 LEU 84 OK 11 100 - 11 - 3.6/1074=4, 385/4.9=3, 365=1 HA GLN 82 - QD1 LEU 384 lone 9 100 - 9 - 3.6/1074=4, 365=1 HA GLN 91 - QD1 LEU 384 poor 8 78 - 11 - 3.0/1154=1, 3219=1, 3.6/3215=1 HA GLN 91 - QD1 LEU 84 poor 8 78 - 10 - 3.0/1154=1, 3219=1 HA ALA 115 - QD1 LEU 84 lone 8 97 - 8 - 3.0/1287=2, 2.1/1680=2 HA ALA 115 - QD1 LEU 384 lone 7 97 - 8 - 3.0/1287=2, 2.1/1680=2 HA GLN 59 - QD1 LEU 84 lone 5 99 - 5 - 3.6/8323=1 HA GLN 59 - QD1 LEU 384 lone 5 99 - 5 - 3.6/8323=1 QA GLY 106 - QD1 LEU 84 lone 4 100 - 4 - QA GLY 106 - QD1 LEU 384 lone 3 100 - 3 - HA ALA 116 - QD1 LEU 84 lone 3 76 - 4 - HA ALA 116 - QD1 LEU 384 lone 3 76 - 4 - HA GLN 105 - QD1 LEU 84 lone 2 68 - 3 - 3.0/8323=1 HA GLN 105 - QD1 LEU 384 lone 2 68 - 3 - 3.0/8323=1 QA GLY 121 - QD1 LEU 384 lone 1 60 - 2 - QA GLY 121 - QD1 LEU 84 lone 1 60 - 2 - QD PRO 38 - QD1 LEU 84 lone 1 83 - 1 - QD PRO 38 - QD1 LEU 384 lone 1 83 - 1 - QA GLY 127 - QD1 LEU 84 lone 1 83 - 1 - QA GLY 127 - QD1 LEU 384 lone 1 83 - 1 - Peak 8319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.14 A): 0 out of 2 assignments used, low quality = 0.35: QD PHE 47 - QD1 LEU 384 OK 19 87 - 22 - 304=4, 300/8314=3...(6) QD PHE 47 - QD1 LEU 84 OK 19 87 - 22 - 304=4, 300/8314=3...(6) Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 4.35 A): 4 out of 4 assignments used, quality = 0.65: H LEU 87 + QD1 LEU 84 OK 26 60 - 44 - 4.6/3023=7, 3011/2.3=6...(14) H LEU 87 + QD1 LEU 384 OK 25 60 - 42 - 4.6/3023=7, 3011/2.3=6...(13) H ARG 46 + QD1 LEU 84 OK 21 100 - 21 - 671=5, 665/2.3=3...(7) H ARG 46 + QD1 LEU 384 OK 21 100 - 21 - 671=5, 3.6/816=3...(6) Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.41 A): 4 out of 14 assignments used, quality = 0.81: H ARG 70 + QD1 LEU 384 OK 47 100 - 47 - 3.0/2996=12, 990=8...(14) H ARG 70 + QD1 LEU 84 OK 47 100 - 47 - 3.0/2996=12, 990=7...(14) H LEU 73 + QD1 LEU 384 OK 17 60 - 29 - 4.5/8312=9, 4.5/3067=8...(5) H LEU 73 + QD1 LEU 84 OK 17 60 - 29 - 4.5/8312=9, 4.5/3067=8...(5) H ALA 115 - QD1 LEU 84 poor 9 90 - 10 - 1287=2, 3.0/8318=2, 2.9/1680=1 H ALA 115 - QD1 LEU 384 poor 9 90 - 10 - 1287=2, 3.0/8318=2, 2.9/1680=1 H VAL 104 - QD1 LEU 84 lone 5 100 - 5 - H VAL 104 - QD1 LEU 384 lone 5 100 - 5 - H GLU 41 - QD1 LEU 384 lone 4 100 - 4 - H GLU 41 - QD1 LEU 84 lone 4 100 - 4 - H GLY 121 - QD1 LEU 84 lone 3 100 - 3 - H GLY 121 - QD1 LEU 384 lone 3 100 - 3 - H GLY 128 - QD1 LEU 84 lone 1 76 - 1 - H GLY 128 - QD1 LEU 384 lone 1 76 - 1 - Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.53: H GLN 71 + QD1 LEU 384 OK 31 81 - 39 - 3.6/2996=13, 277=6...(8) H GLN 71 + QD1 LEU 84 OK 31 81 - 39 - 3.6/2996=13, 277=6...(8) H TYR 52 - QD1 LEU 84 lone 1 98 - 1 - H TYR 52 - QD1 LEU 384 lone 1 98 - 1 - Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.04 A): 4 out of 10 assignments used, quality = 0.50: H CYS 69 + QD1 LEU 384 OK 21 95 - 22 - 4.6/8321=6, 4.0/2563=5...(5) H CYS 69 + QD1 LEU 84 OK 21 95 - 22 - 4.6/8321=6, 4.0/2563=4...(5) H LEU 65 + QD1 LEU 84 OK 11 65 - 16 - 4.6/3027=5, 3.0/167=2...(7) H LEU 65 + QD1 LEU 384 OK 10 65 - 16 - 4.6/3027=5, 3.0/167=2...(6) H GLU 60 - QD1 LEU 84 lone 6 76 - 8 - 5.1/3003=3, 3.6/8318=1 H GLU 60 - QD1 LEU 384 lone 5 76 - 7 - 5.1/3003=3, 3.6/8318=1 H GLN 105 - QD1 LEU 84 lone 4 73 - 5 - H GLN 105 - QD1 LEU 384 lone 4 73 - 5 - H GLY 39 - QD1 LEU 84 lone 1 76 - 1 - H GLY 39 - QD1 LEU 384 lone 1 76 - 1 - Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.48 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 44 96 - 45 - 3.6/1662=10, 3.0/1285=8...(12) HA ALA 116 - QB ALA 416 OK 38 100 - 39 - 3.6/1294=7, 518=6...(12) HA ALA 115 - QB ALA 416 OK 33 96 - 35 - 3.0/1285=6, 518=5...(14) HA LEU 89 - QB ALA 416 OK 21 97 - 22 - 3.0/8139=5, 3191/2.9=3...(9) HA LEU 89 - QB ALA 116 OK 20 97 - 21 - 3.0/8139=4, 3191/2.9=2...(8) HA LEU 65 - QB ALA 416 lone 7 99 - 8 - 3.0/8139=2 HA LEU 65 - QB ALA 116 lone 7 99 - 7 - 3.0/8139=2 HD2 PRO 98 - QB ALA 416 lone 6 65 - 9 - 3.0/1622=2, ~1563=1 HD2 PRO 98 - QB ALA 116 lone 6 65 - 9 - 3.0/1622=2, ~1563=1 QD PRO 38 - QB ALA 416 lone 5 100 - 5 - QD PRO 38 - QB ALA 116 lone 5 100 - 5 - HA GLN 82 - QB ALA 416 lone 2 63 - 3 - HA GLN 82 - QB ALA 116 lone 2 63 - 3 - QA GLY 106 - QB ALA 416 lone 1 65 - 1 - QA GLY 106 - QB ALA 116 lone 1 65 - 1 - Peak 8325 from fc12no.peaks (7.71, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8326 from fc12no.peaks (1.45, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8327 from fc12no.peaks (4.21, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8330 from fc12no.peaks (0.93, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8331 from fc12no.peaks (1.85, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8332 from fc12no.peaks (2.22, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8333 from fc12no.peaks (3.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8334 from fc12no.peaks (4.02, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8335 from fc12no.peaks (6.53, 6.55, 76.54 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 8336 from fc12no.peaks (6.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8337 from fc12no.peaks (6.92, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8338 from fc12no.peaks (2.29, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8341 from fc12no.peaks (1.57, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8342 from fc12no.peaks (1.84, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8343 from fc12no.peaks (3.79, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8344 from fc12no.peaks (4.05, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8345 from fc12no.peaks (6.89, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8346 from fc12no.peaks (6.52, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Average quality of peak assignments : 0.841 Average number of used assignments : 3.131 Average rank of reference assignment: 1.014 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Peaks: selected : 5288 in n15no.peaks : 1293 in c13no.peaks : 3513 in c13ar.peaks : 281 in fc12no.peaks : 201 assigned : 4974 unassigned : 314 in n15no.peaks : 82 in c13no.peaks : 149 in c13ar.peaks : 25 in fc12no.peaks : 58 with diagonal assignment : 501 Cross peaks: with off-diagonal assignment : 4473 with unique assignment : 181 with short-range assignment |i-j|<=1: 2906 with medium-range assignment 1<|i-j|<5 : 771 with long-range assignment |i-j|>=5: 796 Comparison with reference assignment: Cross peaks with reference assignment : 635 with identical reference assignment : 61 with compatible reference assignment : 635 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 3838