============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 3 0.840 -12.710 0.987 61.761 -99.200 -91.000 PHE 14 1.000 -5.943 6.987 60.020 -99.200 -91.000 HIS 23 0.900 -1.559 6.832 62.322 -99.200 -91.000 HIS 27 0.900 2.053 5.901 66.181 -99.200 -91.000 PHE 33 1.000 5.999 -1.552 50.486 -99.200 -91.000 PHE 42 1.000 12.564 4.882 50.400 -99.200 -91.000 HIS 47 0.900 5.188 8.251 49.707 -99.200 -91.000 HIS 51 0.900 15.099 6.606 47.155 -99.200 -91.000 HIS 55 0.900 18.820 5.711 43.674 -99.200 -91.000 PHE 61 1.000 4.034 12.178 36.375 -99.200 -91.000 PHE 70 1.000 8.989 19.796 36.989 -99.200 -91.000 HIS 79 0.900 7.976 24.301 35.994 -99.200 -91.000 HIS 83 0.900 5.631 28.055 32.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1jA1 ARG 103 HA 0.06 -0.01 0.04 -0.75 4.34 3.68 1a1jA1 ARG 103 HB2 -0.02 0.02 -0.00 -0.04 1.90 1.86 1a1jA1 ARG 103 HB3 0.01 -0.07 -0.27 -0.04 1.80 1.42 1a1jA1 ARG 103 HG2 0.01 -0.14 -0.29 -0.04 1.67 1.21 1a1jA1 ARG 103 HG3 -0.01 0.01 -0.07 -0.04 1.67 1.56 1a1jA1 ARG 103 HD2 -0.05 0.03 -0.08 -0.04 3.22 3.07 1a1jA1 ARG 103 HD3 -0.11 0.08 -0.25 -0.04 3.22 2.90 1a1jA1 PRO 104 HA -0.14 0.15 0.64 -0.51 4.44 4.58 1a1jA1 PRO 104 HB2 -0.74 -0.04 0.02 -0.04 2.28 1.48 1a1jA1 PRO 104 HB3 -0.24 0.00 0.12 -0.04 2.02 1.86 1a1jA1 PRO 104 HG2 -0.14 -0.01 0.09 -0.04 2.03 1.93 1a1jA1 PRO 104 HG3 -0.09 0.05 0.03 -0.04 2.03 1.98 1a1jA1 PRO 104 HD2 0.04 0.14 0.26 -0.04 3.68 4.08 1a1jA1 PRO 104 HD3 0.03 0.16 0.24 -0.04 3.65 4.03 1a1jA1 TYR 105 H 0.10 0.40 -0.19 -0.55 8.29 8.04 1a1jA1 TYR 105 HA 0.05 0.21 1.02 -0.75 4.56 5.09 1a1jA1 TYR 105 HB2 0.13 -0.01 -0.03 -0.04 3.06 3.10 1a1jA1 TYR 105 HB3 0.08 -0.02 -0.07 -0.04 2.98 2.93 1a1jA1 TYR 105 HD2 0.05 0.14 -0.18 -0.04 7.15 7.12 1a1jA1 TYR 105 HE2 0.02 0.09 0.04 -0.04 6.85 6.96 1a1jA1 ALA 106 H 0.09 0.22 0.05 -0.55 8.40 8.22 1a1jA1 ALA 106 HA 0.12 0.13 0.87 -0.75 4.34 4.71 1a1jA1 ALA 106 HB3 0.04 0.04 -0.01 -0.04 1.41 1.45 1a1jA1 CYS 107 H 0.12 0.49 0.11 -0.55 8.50 8.67 1a1jA1 CYS 107 HA 0.18 0.04 0.49 -0.75 4.58 4.53 1a1jA1 CYS 107 HB2 0.27 -0.05 0.01 -0.04 2.97 3.16 1a1jA1 CYS 107 HB3 0.16 0.14 0.02 -0.04 2.97 3.25 1a1jA1 PRO 108 HA 0.03 0.18 0.47 -0.51 4.44 4.61 1a1jA1 PRO 108 HB2 0.02 -0.01 0.04 -0.04 2.28 2.29 1a1jA1 PRO 108 HB3 0.04 0.05 0.08 -0.04 2.02 2.14 1a1jA1 PRO 108 HG2 0.03 -0.02 0.01 -0.04 2.03 2.00 1a1jA1 PRO 108 HG3 0.04 0.02 0.05 -0.04 2.03 2.11 1a1jA1 PRO 108 HD2 0.10 -0.01 0.23 -0.04 3.68 3.96 1a1jA1 PRO 108 HD3 0.09 0.28 0.24 -0.04 3.65 4.21 1a1jA1 VAL 109 H -0.01 -0.02 -0.32 -0.55 8.24 7.34 1a1jA1 VAL 109 HA -0.07 0.02 0.42 -0.75 4.13 3.75 1a1jA1 VAL 109 HB -0.33 -0.01 0.04 -0.04 2.12 1.77 1a1jA1 VAL 109 HG13 -0.30 -0.05 -0.07 -0.04 0.97 0.51 1a1jA1 VAL 109 HG23 -0.28 0.01 0.02 -0.04 0.95 0.66 1a1jA1 GLU 110 H -0.05 0.08 0.19 -0.55 8.60 8.28 1a1jA1 GLU 110 HA -0.01 0.17 0.38 -0.75 4.29 4.08 1a1jA1 GLU 110 HB2 -0.02 -0.10 0.15 -0.04 2.09 2.08 1a1jA1 GLU 110 HB3 -0.01 0.03 0.01 -0.04 1.99 1.99 1a1jA1 GLU 110 HG2 -0.01 0.09 0.11 -0.04 2.34 2.49 1a1jA1 GLU 110 HG3 -0.02 -0.04 0.12 -0.04 2.34 2.37 1a1jA1 SER 111 H -0.04 0.02 -0.08 -0.55 8.46 7.82 1a1jA1 SER 111 HA 0.00 0.13 0.43 -0.75 4.49 4.31 1a1jA1 SER 111 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 1a1jA1 SER 111 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 1a1jA1 CYS 112 H -0.03 0.16 -0.55 -0.55 8.50 7.54 1a1jA1 CYS 112 HA 0.07 0.09 0.84 -0.75 4.58 4.83 1a1jA1 CYS 112 HB2 0.03 -0.07 -0.05 -0.04 2.97 2.85 1a1jA1 CYS 112 HB3 0.06 0.07 -0.00 -0.04 2.97 3.06 1a1jA1 ASP 113 H 0.05 0.06 0.19 -0.55 8.40 8.16 1a1jA1 ASP 113 HA 0.02 0.34 0.92 -0.75 4.63 5.15 1a1jA1 ASP 113 HB2 0.01 -0.05 0.07 -0.04 2.71 2.69 1a1jA1 ASP 113 HB3 0.00 -0.00 0.13 -0.04 2.70 2.78 1a1jA1 ARG 114 H 0.05 -0.05 -0.01 -0.55 8.46 7.90 1a1jA1 ARG 114 HA -0.12 0.06 0.38 -0.75 4.34 3.91 1a1jA1 ARG 114 HB2 -0.05 -0.05 0.06 -0.04 1.90 1.82 1a1jA1 ARG 114 HB3 -0.37 0.04 -0.00 -0.04 1.80 1.43 1a1jA1 ARG 114 HG2 -0.01 -0.03 0.07 -0.04 1.67 1.65 1a1jA1 ARG 114 HG3 0.05 -0.00 0.03 -0.04 1.67 1.71 1a1jA1 ARG 114 HD2 -0.21 -0.01 0.03 -0.04 3.22 2.98 1a1jA1 ARG 114 HD3 -0.30 0.03 0.09 -0.04 3.22 3.00 1a1jA1 ARG 115 H -0.33 0.20 0.23 -0.55 8.46 8.01 1a1jA1 ARG 115 HA 0.02 0.17 0.77 -0.75 4.34 4.54 1a1jA1 ARG 115 HB2 -0.10 -0.06 -0.02 -0.04 1.90 1.68 1a1jA1 ARG 115 HB3 -0.02 0.07 -0.10 -0.04 1.80 1.71 1a1jA1 ARG 115 HG2 -0.01 0.10 -0.19 -0.04 1.67 1.52 1a1jA1 ARG 115 HG3 -0.06 0.05 -0.25 -0.04 1.67 1.38 1a1jA1 ARG 115 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.12 1a1jA1 ARG 115 HD3 -0.04 -0.06 -0.04 -0.04 3.22 3.04 1a1jA1 PHE 116 H 0.21 0.74 0.18 -0.55 8.34 8.92 1a1jA1 PHE 116 HA 0.02 0.16 1.01 -0.75 4.62 5.05 1a1jA1 PHE 116 HB2 0.06 0.10 -0.06 -0.04 3.15 3.20 1a1jA1 PHE 116 HB3 0.02 -0.09 -0.06 -0.04 3.06 2.89 1a1jA1 PHE 116 HD2 -0.03 0.00 -0.15 -0.04 7.28 7.06 1a1jA1 PHE 116 HE2 -0.41 -0.02 -0.08 -0.04 7.38 6.82 1a1jA1 PHE 116 HZ -0.18 -0.01 -0.02 -0.04 7.32 7.06 1a1jA1 SER 117 H 0.19 0.11 0.17 -0.55 8.46 8.38 1a1jA1 SER 117 HA 0.16 0.19 0.56 -0.75 4.49 4.65 1a1jA1 SER 117 HB2 0.11 -0.10 0.18 -0.04 3.95 4.09 1a1jA1 SER 117 HB3 0.09 0.03 0.01 -0.04 3.93 4.02 1a1jA1 ARG 118 H 0.14 0.07 0.09 -0.55 8.46 8.20 1a1jA1 ARG 118 HA -0.01 0.24 0.86 -0.75 4.34 4.67 1a1jA1 ARG 118 HB2 0.00 0.00 0.14 -0.04 1.90 2.00 1a1jA1 ARG 118 HB3 -0.05 0.00 0.08 -0.04 1.80 1.79 1a1jA1 ARG 118 HG2 0.03 0.09 0.00 -0.04 1.67 1.75 1a1jA1 ARG 118 HG3 0.06 0.00 -0.19 -0.04 1.67 1.50 1a1jA1 ARG 118 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 1a1jA1 ARG 118 HD3 0.03 0.07 -0.00 -0.04 3.22 3.28 1a1jA1 SER 119 H -0.60 0.27 0.13 -0.55 8.46 7.71 1a1jA1 SER 119 HA -0.60 0.13 0.36 -0.75 4.49 3.62 1a1jA1 SER 119 HB2 -0.37 0.05 0.04 -0.04 3.95 3.63 1a1jA1 SER 119 HB3 -1.39 0.12 0.09 -0.04 3.93 2.71 1a1jA1 ALA 120 H -0.18 0.11 -0.20 -0.55 8.40 7.59 1a1jA1 ALA 120 HA -0.11 0.11 0.39 -0.75 4.34 3.97 1a1jA1 ALA 120 HB3 -0.07 0.03 0.05 -0.04 1.41 1.38 1a1jA1 ASP 121 H -0.15 0.31 -0.39 -0.55 8.40 7.62 1a1jA1 ASP 121 HA -0.18 0.08 0.49 -0.75 4.63 4.26 1a1jA1 ASP 121 HB2 -0.04 0.00 0.14 -0.04 2.71 2.76 1a1jA1 ASP 121 HB3 -0.20 0.00 0.01 -0.04 2.70 2.47 1a1jA1 LEU 122 H -0.33 0.33 -0.25 -0.55 8.37 7.57 1a1jA1 LEU 122 HA -0.77 0.07 0.53 -0.75 4.35 3.43 1a1jA1 LEU 122 HB2 -0.05 0.04 -0.05 -0.04 1.64 1.55 1a1jA1 LEU 122 HB3 -0.12 0.15 0.10 -0.04 1.64 1.73 1a1jA1 LEU 122 HG 0.03 -0.04 -0.25 -0.04 1.64 1.34 1a1jA1 LEU 122 HD13 0.24 -0.02 -0.13 -0.04 0.93 0.97 1a1jA1 LEU 122 HD23 0.13 0.02 -0.20 -0.04 0.89 0.80 1a1jA1 THR 123 H -0.16 0.39 -0.10 -0.55 8.28 7.86 1a1jA1 THR 123 HA -0.04 0.05 0.34 -0.75 4.39 3.98 1a1jA1 THR 123 HB -0.08 0.11 0.14 -0.04 4.32 4.45 1a1jA1 THR 123 HG23 -0.03 -0.00 -0.09 -0.04 1.22 1.05 1a1jA1 ARG 124 H -0.14 0.25 -0.39 -0.55 8.46 7.62 1a1jA1 ARG 124 HA -0.03 0.09 0.52 -0.75 4.34 4.17 1a1jA1 ARG 124 HB2 -0.06 0.03 0.11 -0.04 1.90 1.94 1a1jA1 ARG 124 HB3 -0.10 0.08 0.12 -0.04 1.80 1.86 1a1jA1 ARG 124 HG2 -0.00 0.01 -0.16 -0.04 1.67 1.47 1a1jA1 ARG 124 HG3 0.00 0.01 0.05 -0.04 1.67 1.68 1a1jA1 ARG 124 HD2 -0.02 -0.06 -0.02 -0.04 3.22 3.08 1a1jA1 ARG 124 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 1a1jA1 HIS 125 H -0.15 0.41 -0.16 -0.55 8.41 7.97 1a1jA1 HIS 125 HA -0.04 0.01 0.42 -0.75 4.63 4.27 1a1jA1 HIS 125 HB2 -0.23 0.02 0.15 -0.04 3.26 3.17 1a1jA1 HIS 125 HB3 -0.36 0.08 0.26 -0.04 3.20 3.14 1a1jA1 HIS 125 HD2 0.21 0.03 -0.12 -0.04 6.97 7.05 1a1jA1 HIS 125 HE1 0.16 -0.00 -0.02 -0.04 7.75 7.85 1a1jA1 ILE 126 H -0.00 0.74 -0.17 -0.55 8.25 8.27 1a1jA1 ILE 126 HA 0.02 -0.04 0.34 -0.75 4.18 3.75 1a1jA1 ILE 126 HB 0.05 0.17 0.10 -0.04 1.89 2.17 1a1jA1 ILE 126 HG12 0.05 0.03 0.02 -0.04 1.49 1.55 1a1jA1 ILE 126 HG13 0.08 -0.08 0.12 -0.04 1.21 1.28 1a1jA1 ILE 126 HG23 -0.00 0.09 -0.09 -0.04 0.93 0.89 1a1jA1 ILE 126 HD13 0.17 -0.01 0.04 -0.04 0.88 1.04 1a1jA1 ARG 127 H -0.08 0.46 -0.66 -0.55 8.46 7.63 1a1jA1 ARG 127 HA -0.04 -0.07 0.46 -0.75 4.34 3.95 1a1jA1 ARG 127 HB2 -0.03 0.34 0.18 -0.04 1.90 2.35 1a1jA1 ARG 127 HB3 -0.01 0.04 0.08 -0.04 1.80 1.87 1a1jA1 ARG 127 HG2 -0.01 -0.14 0.11 -0.04 1.67 1.59 1a1jA1 ARG 127 HG3 -0.01 0.05 0.09 -0.04 1.67 1.75 1a1jA1 ARG 127 HD2 0.04 0.16 0.14 -0.04 3.22 3.53 1a1jA1 ARG 127 HD3 0.01 -0.10 0.02 -0.04 3.22 3.11 1a1jA1 ILE 128 H -0.28 0.68 -0.13 -0.55 8.25 7.97 1a1jA1 ILE 128 HA -0.14 0.05 0.49 -0.75 4.18 3.82 1a1jA1 ILE 128 HB -0.78 0.08 0.15 -0.04 1.89 1.29 1a1jA1 ILE 128 HG12 -0.10 -0.05 0.06 -0.04 1.49 1.37 1a1jA1 ILE 128 HG13 -0.17 0.07 0.14 -0.04 1.21 1.21 1a1jA1 ILE 128 HG23 -0.28 -0.01 -0.08 -0.04 0.93 0.51 1a1jA1 ILE 128 HD13 -0.06 -0.02 0.05 -0.04 0.88 0.80 1a1jA1 HIS 129 H -0.29 0.24 -0.20 -0.55 8.41 7.61 1a1jA1 HIS 129 HA -0.03 0.16 0.61 -0.75 4.63 4.62 1a1jA1 HIS 129 HB2 -0.04 0.08 0.08 -0.04 3.26 3.35 1a1jA1 HIS 129 HB3 -0.02 -0.02 0.04 -0.04 3.20 3.16 1a1jA1 HIS 129 HD2 -0.10 -0.00 0.01 -0.04 6.97 6.84 1a1jA1 HIS 129 HE1 0.05 0.00 -0.08 -0.04 7.75 7.68 1a1jA1 THR 130 H 0.02 0.33 0.08 -0.55 8.28 8.16 1a1jA1 THR 130 HA 0.02 0.12 0.62 -0.75 4.39 4.40 1a1jA1 THR 130 HB 0.00 0.00 0.09 -0.04 4.32 4.38 1a1jA1 THR 130 HG23 0.02 0.10 0.03 -0.04 1.22 1.33 1a1jA1 GLY 131 H -0.02 0.26 -0.37 -0.55 8.43 7.75 1a1jA1 GLY 131 HA2 -0.02 0.08 0.22 -0.51 4.01 3.78 1a1jA1 GLY 131 HA3 -0.01 0.06 0.37 -0.51 4.01 3.92 1a1jA1 GLN 132 H -0.02 0.00 -0.16 -0.55 8.47 7.75 1a1jA1 GLN 132 HA -0.02 0.08 0.47 -0.75 4.36 4.13 1a1jA1 GLN 132 HB2 -0.02 0.02 -0.00 -0.04 2.15 2.10 1a1jA1 GLN 132 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.03 1a1jA1 GLN 132 HG2 -0.05 0.00 -0.24 -0.04 2.40 2.07 1a1jA1 GLN 132 HG3 -0.04 0.02 -0.05 -0.04 2.39 2.28 1a1jA1 GLN 132 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.83 1a1jA1 GLN 132 HE22 -0.09 0.01 -0.05 -0.04 7.69 7.52 1a1jA1 LYS 133 H -0.03 0.19 0.03 -0.55 8.42 8.05 1a1jA1 LYS 133 HA 0.06 0.14 0.58 -0.75 4.32 4.34 1a1jA1 LYS 133 HB2 -0.03 0.03 0.00 -0.04 1.87 1.82 1a1jA1 LYS 133 HB3 0.01 -0.12 -0.36 -0.04 1.79 1.28 1a1jA1 LYS 133 HG2 0.03 -0.10 -0.32 -0.04 1.46 1.04 1a1jA1 LYS 133 HG3 -0.01 0.15 -0.56 -0.04 1.46 1.00 1a1jA1 LYS 133 HD2 -0.07 0.02 -0.12 -0.04 1.69 1.47 1a1jA1 LYS 133 HD3 -0.10 0.07 -0.30 -0.04 1.68 1.31 1a1jA1 LYS 133 HE2 -0.01 -0.11 -0.06 -0.04 2.99 2.77 1a1jA1 LYS 133 HE3 -0.03 0.08 -0.09 -0.04 2.99 2.91 1a1jA1 PRO 134 HA -0.21 0.07 0.34 -0.51 4.44 4.14 1a1jA1 PRO 134 HB2 -1.21 -0.02 -0.06 -0.04 2.28 0.95 1a1jA1 PRO 134 HB3 -0.39 0.01 0.08 -0.04 2.02 1.67 1a1jA1 PRO 134 HG2 -0.12 0.04 0.03 -0.04 2.03 1.93 1a1jA1 PRO 134 HG3 -0.13 -0.01 -0.05 -0.04 2.03 1.81 1a1jA1 PRO 134 HD2 0.09 0.18 0.14 -0.04 3.68 4.06 1a1jA1 PRO 134 HD3 0.01 0.29 -0.27 -0.04 3.65 3.64 1a1jA1 PHE 135 H 0.13 0.44 -0.26 -0.55 8.34 8.10 1a1jA1 PHE 135 HA 0.05 0.17 0.95 -0.75 4.62 5.04 1a1jA1 PHE 135 HB2 0.14 -0.04 -0.14 -0.04 3.15 3.07 1a1jA1 PHE 135 HB3 0.08 0.00 -0.10 -0.04 3.06 3.01 1a1jA1 PHE 135 HD2 0.04 0.13 -0.27 -0.04 7.28 7.15 1a1jA1 PHE 135 HE2 0.01 0.15 -0.00 -0.04 7.38 7.50 1a1jA1 PHE 135 HZ -0.01 0.03 0.00 -0.04 7.32 7.31 1a1jA1 GLN 136 H 0.14 0.18 0.12 -0.55 8.47 8.37 1a1jA1 GLN 136 HA 0.16 0.30 1.05 -0.75 4.36 5.12 1a1jA1 GLN 136 HB2 0.03 0.04 -0.19 -0.04 2.15 1.99 1a1jA1 GLN 136 HB3 0.05 -0.04 -0.06 -0.04 2.02 1.93 1a1jA1 GLN 136 HG2 0.06 0.01 -0.48 -0.04 2.40 1.94 1a1jA1 GLN 136 HG3 0.03 0.10 -0.38 -0.04 2.39 2.10 1a1jA1 GLN 136 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.84 1a1jA1 GLN 136 HE22 -0.01 0.56 0.03 -0.04 7.69 8.24 1a1jA1 CYS 137 H 0.17 0.68 0.07 -0.55 8.50 8.87 1a1jA1 CYS 137 HA 0.19 0.07 0.68 -0.75 4.58 4.76 1a1jA1 CYS 137 HB2 0.48 0.12 0.06 -0.04 2.97 3.59 1a1jA1 CYS 137 HB3 0.26 -0.07 0.15 -0.04 2.97 3.27 1a1jA1 ARG 138 H 0.08 0.22 0.19 -0.55 8.46 8.39 1a1jA1 ARG 138 HA 0.03 0.14 0.44 -0.75 4.34 4.19 1a1jA1 ARG 138 HB2 0.03 0.05 0.11 -0.04 1.90 2.06 1a1jA1 ARG 138 HB3 0.03 -0.05 0.17 -0.04 1.80 1.91 1a1jA1 ARG 138 HG2 -0.00 0.04 -0.30 -0.04 1.67 1.37 1a1jA1 ARG 138 HG3 0.01 0.03 0.03 -0.04 1.67 1.69 1a1jA1 ARG 138 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1a1jA1 ARG 138 HD3 0.00 0.02 -0.02 -0.04 3.22 3.19 1a1jA1 ILE 139 H -0.01 -0.05 -0.22 -0.55 8.25 7.43 1a1jA1 ILE 139 HA -0.08 0.18 0.41 -0.75 4.18 3.93 1a1jA1 ILE 139 HB -0.45 0.00 0.11 -0.04 1.89 1.51 1a1jA1 ILE 139 HG12 -0.09 0.00 -0.02 -0.04 1.49 1.34 1a1jA1 ILE 139 HG13 -0.06 0.00 0.04 -0.04 1.21 1.15 1a1jA1 ILE 139 HG23 -0.39 0.00 -0.10 -0.04 0.93 0.39 1a1jA1 ILE 139 HD13 -0.08 0.02 0.03 -0.04 0.88 0.80 1a1jA1 CYS 140 H 0.01 -0.03 -0.05 -0.55 8.50 7.89 1a1jA1 CYS 140 HA 0.02 0.32 0.89 -0.75 4.58 5.05 1a1jA1 CYS 140 HB2 0.14 0.07 0.14 -0.04 2.97 3.28 1a1jA1 CYS 140 HB3 0.15 0.01 -0.02 -0.04 2.97 3.07 1a1jA1 MET 141 H 0.04 0.26 -0.32 -0.55 8.47 7.91 1a1jA1 MET 141 HA 0.03 0.22 0.30 -0.75 4.52 4.32 1a1jA1 MET 141 HB2 0.01 0.14 -0.13 -0.04 2.15 2.13 1a1jA1 MET 141 HB3 0.00 -0.05 0.12 -0.04 2.03 2.06 1a1jA1 MET 141 HG2 0.01 0.03 -0.29 -0.04 2.63 2.34 1a1jA1 MET 141 HG3 0.00 -0.04 -0.07 -0.04 2.56 2.42 1a1jA1 MET 141 HE3 0.01 -0.04 -0.04 -0.04 2.10 2.00 1a1jA1 ARG 142 H 0.07 -0.08 -0.58 -0.55 8.46 7.32 1a1jA1 ARG 142 HA -0.12 0.12 0.56 -0.75 4.34 4.15 1a1jA1 ARG 142 HB2 -0.06 0.07 0.05 -0.04 1.90 1.92 1a1jA1 ARG 142 HB3 -0.11 -0.13 0.02 -0.04 1.80 1.55 1a1jA1 ARG 142 HG2 -1.01 0.15 -0.23 -0.04 1.67 0.54 1a1jA1 ARG 142 HG3 -0.33 0.00 0.08 -0.04 1.67 1.39 1a1jA1 ARG 142 HD2 -0.11 0.00 -0.00 -0.04 3.22 3.07 1a1jA1 ARG 142 HD3 -0.31 -0.07 -0.05 -0.04 3.22 2.75 1a1jA1 ASN 143 H -0.25 0.14 0.21 -0.55 8.53 8.08 1a1jA1 ASN 143 HA -0.07 0.20 0.83 -0.75 4.76 4.97 1a1jA1 ASN 143 HB2 -0.13 -0.05 0.07 -0.04 2.88 2.73 1a1jA1 ASN 143 HB3 -0.05 0.21 0.05 -0.04 2.79 2.95 1a1jA1 ASN 143 HD21 -0.02 -0.00 -0.10 -0.04 7.03 6.86 1a1jA1 ASN 143 HD22 -0.01 0.00 -0.20 -0.04 7.74 7.49 1a1jA1 PHE 144 H 0.17 0.69 0.26 -0.55 8.34 8.91 1a1jA1 PHE 144 HA 0.04 0.17 0.86 -0.75 4.62 4.94 1a1jA1 PHE 144 HB2 0.12 0.03 -0.08 -0.04 3.15 3.18 1a1jA1 PHE 144 HB3 0.09 -0.18 -0.04 -0.04 3.06 2.89 1a1jA1 PHE 144 HD2 0.01 -0.00 -0.12 -0.04 7.28 7.13 1a1jA1 PHE 144 HE2 -0.22 -0.03 -0.09 -0.04 7.38 7.00 1a1jA1 PHE 144 HZ -1.36 -0.01 -0.08 -0.04 7.32 5.83 1a1jA1 SER 145 H 0.24 0.16 0.14 -0.55 8.46 8.45 1a1jA1 SER 145 HA 0.18 0.19 0.60 -0.75 4.49 4.70 1a1jA1 SER 145 HB2 0.09 0.07 0.10 -0.04 3.95 4.17 1a1jA1 SER 145 HB3 0.09 0.09 0.08 -0.04 3.93 4.15 1a1jA1 ARG 146 H 0.21 0.08 -0.13 -0.55 8.46 8.06 1a1jA1 ARG 146 HA -0.13 0.28 0.99 -0.75 4.34 4.72 1a1jA1 ARG 146 HB2 -0.20 -0.04 0.06 -0.04 1.90 1.68 1a1jA1 ARG 146 HB3 -0.34 -0.13 0.03 -0.04 1.80 1.32 1a1jA1 ARG 146 HG2 -0.06 0.08 -0.05 -0.04 1.67 1.60 1a1jA1 ARG 146 HG3 0.05 0.02 -0.58 -0.04 1.67 1.12 1a1jA1 ARG 146 HD2 0.01 0.09 -0.06 -0.04 3.22 3.21 1a1jA1 ARG 146 HD3 0.09 -0.00 -0.05 -0.04 3.22 3.21 1a1jA1 SER 147 H -1.05 0.28 0.14 -0.55 8.46 7.28 1a1jA1 SER 147 HA -0.72 0.12 0.37 -0.75 4.49 3.51 1a1jA1 SER 147 HB2 -0.37 0.06 0.05 -0.04 3.95 3.64 1a1jA1 SER 147 HB3 -1.45 0.10 0.09 -0.04 3.93 2.63 1a1jA1 ASP 148 H -0.36 0.11 -0.16 -0.55 8.40 7.44 1a1jA1 ASP 148 HA -0.14 0.16 0.54 -0.75 4.63 4.45 1a1jA1 ASP 148 HB2 -0.12 0.05 0.05 -0.04 2.71 2.65 1a1jA1 ASP 148 HB3 -0.17 0.05 0.08 -0.04 2.70 2.61 1a1jA1 HIS 149 H -0.28 0.11 -0.28 -0.55 8.41 7.41 1a1jA1 HIS 149 HA -0.11 0.08 0.43 -0.75 4.63 4.28 1a1jA1 HIS 149 HB2 -0.07 0.04 0.07 -0.04 3.26 3.26 1a1jA1 HIS 149 HB3 -0.11 0.06 0.04 -0.04 3.20 3.15 1a1jA1 HIS 149 HD2 0.02 0.01 0.01 -0.04 6.97 6.96 1a1jA1 HIS 149 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 1a1jA1 LEU 150 H -0.17 0.23 -0.37 -0.55 8.37 7.51 1a1jA1 LEU 150 HA -0.59 0.08 0.44 -0.75 4.35 3.54 1a1jA1 LEU 150 HB2 0.04 0.03 -0.08 -0.04 1.64 1.59 1a1jA1 LEU 150 HB3 -0.11 0.07 0.11 -0.04 1.64 1.67 1a1jA1 LEU 150 HG 0.03 0.00 -0.33 -0.04 1.64 1.31 1a1jA1 LEU 150 HD13 0.20 -0.00 -0.21 -0.04 0.93 0.87 1a1jA1 LEU 150 HD23 0.19 0.01 -0.16 -0.04 0.89 0.88 1a1jA1 THR 151 H -0.10 0.42 -0.21 -0.55 8.28 7.84 1a1jA1 THR 151 HA -0.01 0.03 0.34 -0.75 4.39 3.99 1a1jA1 THR 151 HB -0.03 0.14 0.20 -0.04 4.32 4.58 1a1jA1 THR 151 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.12 1a1jA1 THR 152 H -0.03 0.32 -0.23 -0.55 8.28 7.79 1a1jA1 THR 152 HA 0.01 0.14 0.51 -0.75 4.39 4.30 1a1jA1 THR 152 HB 0.02 -0.04 0.02 -0.04 4.32 4.28 1a1jA1 THR 152 HG23 0.05 0.04 0.03 -0.04 1.22 1.29 1a1jA1 HIS 153 H -0.07 0.38 -0.32 -0.55 8.41 7.84 1a1jA1 HIS 153 HA -0.11 0.04 0.44 -0.75 4.63 4.25 1a1jA1 HIS 153 HB2 -0.48 0.03 0.12 -0.04 3.26 2.89 1a1jA1 HIS 153 HB3 -0.49 0.11 0.20 -0.04 3.20 2.97 1a1jA1 HIS 153 HD2 0.23 -0.04 -0.13 -0.04 6.97 6.99 1a1jA1 HIS 153 HE1 0.16 0.04 -0.03 -0.04 7.75 7.88 1a1jA1 ILE 154 H 0.02 0.53 -0.15 -0.55 8.25 8.11 1a1jA1 ILE 154 HA 0.17 -0.01 0.42 -0.75 4.18 4.02 1a1jA1 ILE 154 HB 0.04 0.21 0.10 -0.04 1.89 2.19 1a1jA1 ILE 154 HG12 0.21 -0.15 0.07 -0.04 1.49 1.58 1a1jA1 ILE 154 HG13 0.13 0.29 0.11 -0.04 1.21 1.70 1a1jA1 ILE 154 HG23 0.06 -0.02 0.03 -0.04 0.93 0.96 1a1jA1 ILE 154 HD13 0.08 -0.01 -0.00 -0.04 0.88 0.90 1a1jA1 ARG 155 H -0.05 0.34 -0.64 -0.55 8.46 7.56 1a1jA1 ARG 155 HA -0.02 -0.04 0.59 -0.75 4.34 4.12 1a1jA1 ARG 155 HB2 -0.01 0.19 0.14 -0.04 1.90 2.17 1a1jA1 ARG 155 HB3 -0.01 0.16 0.17 -0.04 1.80 2.08 1a1jA1 ARG 155 HG2 0.00 -0.10 0.05 -0.04 1.67 1.58 1a1jA1 ARG 155 HG3 0.01 0.17 0.12 -0.04 1.67 1.93 1a1jA1 ARG 155 HD2 0.07 0.02 0.10 -0.04 3.22 3.37 1a1jA1 ARG 155 HD3 0.03 0.14 0.07 -0.04 3.22 3.42 1a1jA1 THR 156 H -0.23 0.56 -0.23 -0.55 8.28 7.83 1a1jA1 THR 156 HA -0.12 0.06 0.51 -0.75 4.39 4.09 1a1jA1 THR 156 HB -0.22 -0.03 0.13 -0.04 4.32 4.15 1a1jA1 THR 156 HG23 -0.12 -0.00 0.09 -0.04 1.22 1.15 1a1jA1 HIS 157 H -0.13 0.20 -0.49 -0.55 8.41 7.45 1a1jA1 HIS 157 HA -0.04 0.17 0.76 -0.75 4.63 4.77 1a1jA1 HIS 157 HB2 -0.05 0.12 0.18 -0.04 3.26 3.47 1a1jA1 HIS 157 HB3 -0.02 -0.01 0.01 -0.04 3.20 3.13 1a1jA1 HIS 157 HD2 -0.14 -0.06 0.03 -0.04 6.97 6.76 1a1jA1 HIS 157 HE1 0.07 0.03 -0.05 -0.04 7.75 7.76 1a1jA1 THR 158 H 0.05 0.32 0.16 -0.55 8.28 8.25 1a1jA1 THR 158 HA 0.02 0.16 0.59 -0.75 4.39 4.40 1a1jA1 THR 158 HB 0.00 0.00 0.09 -0.04 4.32 4.38 1a1jA1 THR 158 HG23 0.03 0.01 0.04 -0.04 1.22 1.26 1a1jA1 GLY 159 H -0.02 0.42 -0.17 -0.55 8.43 8.11 1a1jA1 GLY 159 HA2 -0.03 0.05 0.24 -0.51 4.01 3.76 1a1jA1 GLY 159 HA3 -0.02 0.08 0.41 -0.51 4.01 3.97 1a1jA1 GLU 160 H -0.02 -0.05 -0.29 -0.55 8.60 7.70 1a1jA1 GLU 160 HA -0.03 0.07 0.43 -0.75 4.29 4.01 1a1jA1 GLU 160 HB2 -0.02 0.03 0.02 -0.04 2.09 2.07 1a1jA1 GLU 160 HB3 -0.02 -0.06 0.10 -0.04 1.99 1.98 1a1jA1 GLU 160 HG2 -0.06 0.01 -0.21 -0.04 2.34 2.05 1a1jA1 GLU 160 HG3 -0.04 0.02 -0.03 -0.04 2.34 2.25 1a1jA1 LYS 161 H -0.05 0.19 0.01 -0.55 8.42 8.01 1a1jA1 LYS 161 HA 0.02 0.14 0.48 -0.75 4.32 4.21 1a1jA1 LYS 161 HB2 -0.06 0.04 -0.05 -0.04 1.87 1.76 1a1jA1 LYS 161 HB3 -0.02 -0.14 -0.42 -0.04 1.79 1.16 1a1jA1 LYS 161 HG2 0.00 -0.18 -0.35 -0.04 1.46 0.88 1a1jA1 LYS 161 HG3 -0.03 0.13 -1.00 -0.04 1.46 0.52 1a1jA1 LYS 161 HD2 -0.09 0.05 -0.15 -0.04 1.69 1.47 1a1jA1 LYS 161 HD3 -0.15 0.11 -0.27 -0.04 1.68 1.33 1a1jA1 LYS 161 HE2 -0.04 -0.11 -0.09 -0.04 2.99 2.70 1a1jA1 LYS 161 HE3 -0.05 0.06 -0.12 -0.04 2.99 2.84 1a1jA1 PRO 162 HA -0.23 0.10 0.45 -0.51 4.44 4.25 1a1jA1 PRO 162 HB2 -1.35 -0.01 -0.05 -0.04 2.28 0.83 1a1jA1 PRO 162 HB3 -0.40 0.01 0.09 -0.04 2.02 1.67 1a1jA1 PRO 162 HG2 -0.24 0.04 0.03 -0.04 2.03 1.81 1a1jA1 PRO 162 HG3 -0.17 -0.01 -0.03 -0.04 2.03 1.78 1a1jA1 PRO 162 HD2 -0.05 0.18 0.17 -0.04 3.68 3.93 1a1jA1 PRO 162 HD3 -0.03 0.18 -0.07 -0.04 3.65 3.69 1a1jA1 PHE 163 H 0.04 0.47 -0.26 -0.55 8.34 8.04 1a1jA1 PHE 163 HA 0.05 0.21 1.03 -0.75 4.62 5.16 1a1jA1 PHE 163 HB2 0.13 -0.03 -0.07 -0.04 3.15 3.14 1a1jA1 PHE 163 HB3 0.07 0.00 -0.11 -0.04 3.06 2.99 1a1jA1 PHE 163 HD2 0.04 0.11 -0.36 -0.04 7.28 7.03 1a1jA1 PHE 163 HE2 0.01 0.12 -0.03 -0.04 7.38 7.44 1a1jA1 PHE 163 HZ 0.01 0.02 -0.02 -0.04 7.32 7.28 1a1jA1 ALA 164 H 0.12 0.22 0.09 -0.55 8.40 8.28 1a1jA1 ALA 164 HA 0.15 0.28 0.64 -0.75 4.34 4.65 1a1jA1 ALA 164 HB3 0.04 0.02 -0.10 -0.04 1.41 1.33 1a1jA1 CYS 165 H 0.20 0.60 0.06 -0.55 8.50 8.82 1a1jA1 CYS 165 HA 0.21 0.05 0.46 -0.75 4.58 4.54 1a1jA1 CYS 165 HB2 0.47 0.18 0.15 -0.04 2.97 3.72 1a1jA1 CYS 165 HB3 0.26 -0.24 0.22 -0.04 2.97 3.17 1a1jA1 ASP 166 H 0.10 0.14 0.20 -0.55 8.40 8.29 1a1jA1 ASP 166 HA 0.04 0.15 0.35 -0.75 4.63 4.42 1a1jA1 ASP 166 HB2 0.04 -0.06 0.12 -0.04 2.71 2.77 1a1jA1 ASP 166 HB3 0.02 0.05 -0.00 -0.04 2.70 2.72 1a1jA1 ILE 167 H -0.00 -0.09 -0.24 -0.55 8.25 7.37 1a1jA1 ILE 167 HA -0.09 0.24 0.80 -0.75 4.18 4.37 1a1jA1 ILE 167 HB -0.79 -0.10 0.11 -0.04 1.89 1.06 1a1jA1 ILE 167 HG12 -0.07 -0.13 -0.01 -0.04 1.49 1.24 1a1jA1 ILE 167 HG13 -0.17 0.07 0.01 -0.04 1.21 1.09 1a1jA1 ILE 167 HG23 -0.36 0.03 -0.08 -0.04 0.93 0.47 1a1jA1 ILE 167 HD13 -0.06 0.04 -0.09 -0.04 0.88 0.73 1a1jA1 CYS 168 H 0.00 -0.10 0.02 -0.55 8.50 7.87 1a1jA1 CYS 168 HA -0.00 0.32 0.95 -0.75 4.58 5.09 1a1jA1 CYS 168 HB2 0.10 0.06 0.08 -0.04 2.97 3.17 1a1jA1 CYS 168 HB3 0.11 0.03 -0.02 -0.04 2.97 3.04 1a1jA1 GLY 169 H 0.09 0.13 0.00 -0.55 8.43 8.10 1a1jA1 GLY 169 HA2 0.05 0.15 0.22 -0.51 4.01 3.92 1a1jA1 GLY 169 HA3 0.02 0.15 0.43 -0.51 4.01 4.10 1a1jA1 ARG 170 H 0.08 -0.04 -0.15 -0.55 8.46 7.79 1a1jA1 ARG 170 HA -0.12 0.11 0.46 -0.75 4.34 4.03 1a1jA1 ARG 170 HB2 -0.06 0.03 0.04 -0.04 1.90 1.88 1a1jA1 ARG 170 HB3 -0.25 -0.10 0.07 -0.04 1.80 1.48 1a1jA1 ARG 170 HG2 -0.81 0.12 -0.17 -0.04 1.67 0.76 1a1jA1 ARG 170 HG3 -0.27 0.02 0.05 -0.04 1.67 1.43 1a1jA1 ARG 170 HD2 -0.08 0.00 -0.01 -0.04 3.22 3.09 1a1jA1 ARG 170 HD3 -0.29 -0.05 -0.05 -0.04 3.22 2.79 1a1jA1 LYS 171 H -0.25 0.13 0.19 -0.55 8.42 7.93 1a1jA1 LYS 171 HA -0.05 0.20 0.65 -0.75 4.32 4.37 1a1jA1 LYS 171 HB2 -0.15 -0.03 0.04 -0.04 1.87 1.69 1a1jA1 LYS 171 HB3 -0.08 0.08 -0.11 -0.04 1.79 1.65 1a1jA1 LYS 171 HG2 -0.03 -0.04 -0.16 -0.04 1.46 1.19 1a1jA1 LYS 171 HG3 -0.07 0.06 0.02 -0.04 1.46 1.42 1a1jA1 LYS 171 HD2 -0.07 -0.04 0.01 -0.04 1.69 1.55 1a1jA1 LYS 171 HD3 -0.06 0.18 0.02 -0.04 1.68 1.78 1a1jA1 LYS 171 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.87 1a1jA1 LYS 171 HE3 -0.04 0.01 0.00 -0.04 2.99 2.93 1a1jA1 PHE 172 H 0.17 0.38 0.12 -0.55 8.34 8.46 1a1jA1 PHE 172 HA 0.02 0.17 0.84 -0.75 4.62 4.89 1a1jA1 PHE 172 HB2 0.11 0.06 0.03 -0.04 3.15 3.30 1a1jA1 PHE 172 HB3 0.05 -0.17 0.04 -0.04 3.06 2.94 1a1jA1 PHE 172 HD2 -0.00 0.08 -0.06 -0.04 7.28 7.26 1a1jA1 PHE 172 HE2 -0.22 -0.02 -0.09 -0.04 7.38 7.01 1a1jA1 PHE 172 HZ -0.82 -0.01 -0.10 -0.04 7.32 6.35 1a1jA1 ALA 173 H 0.17 0.16 0.16 -0.55 8.40 8.34 1a1jA1 ALA 173 HA 0.13 0.20 0.64 -0.75 4.34 4.55 1a1jA1 ALA 173 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1a1jA1 ARG 174 H 0.18 0.08 -0.01 -0.55 8.46 8.15 1a1jA1 ARG 174 HA 0.11 0.30 0.94 -0.75 4.34 4.93 1a1jA1 ARG 174 HB2 -0.03 -0.17 0.01 -0.04 1.90 1.67 1a1jA1 ARG 174 HB3 -0.05 0.00 0.10 -0.04 1.80 1.81 1a1jA1 ARG 174 HG2 0.06 0.16 -0.25 -0.04 1.67 1.60 1a1jA1 ARG 174 HG3 0.05 -0.01 -0.08 -0.04 1.67 1.59 1a1jA1 ARG 174 HD2 0.01 0.00 -0.02 -0.04 3.22 3.16 1a1jA1 ARG 174 HD3 0.00 0.08 -0.06 -0.04 3.22 3.20 1a1jA1 SER 175 H -0.70 0.24 0.12 -0.55 8.46 7.58 1a1jA1 SER 175 HA -0.75 0.14 0.36 -0.75 4.49 3.49 1a1jA1 SER 175 HB2 -0.43 0.06 0.05 -0.04 3.95 3.58 1a1jA1 SER 175 HB3 -1.33 0.09 0.08 -0.04 3.93 2.73 1a1jA1 ASP 176 H -0.20 0.09 -0.20 -0.55 8.40 7.54 1a1jA1 ASP 176 HA -0.13 0.14 0.44 -0.75 4.63 4.32 1a1jA1 ASP 176 HB2 -0.08 0.08 0.04 -0.04 2.71 2.71 1a1jA1 ASP 176 HB3 -0.09 0.03 0.05 -0.04 2.70 2.64 1a1jA1 GLU 177 H -0.13 0.16 -0.32 -0.55 8.60 7.77 1a1jA1 GLU 177 HA -0.14 0.14 0.53 -0.75 4.29 4.06 1a1jA1 GLU 177 HB2 0.01 0.06 0.08 -0.04 2.09 2.19 1a1jA1 GLU 177 HB3 0.01 0.08 0.03 -0.04 1.99 2.07 1a1jA1 GLU 177 HG2 -0.00 0.08 -0.01 -0.04 2.34 2.36 1a1jA1 GLU 177 HG3 -0.02 -0.14 0.02 -0.04 2.34 2.17 1a1jA1 ARG 178 H -0.27 0.30 -0.16 -0.55 8.46 7.78 1a1jA1 ARG 178 HA -1.23 0.08 0.33 -0.75 4.34 2.77 1a1jA1 ARG 178 HB2 0.10 0.12 -0.02 -0.04 1.90 2.06 1a1jA1 ARG 178 HB3 -0.09 0.10 0.05 -0.04 1.80 1.82 1a1jA1 ARG 178 HG2 0.01 -0.05 -0.33 -0.04 1.67 1.27 1a1jA1 ARG 178 HG3 0.14 -0.04 -0.12 -0.04 1.67 1.61 1a1jA1 ARG 178 HD2 0.14 -0.02 -0.28 -0.04 3.22 3.01 1a1jA1 ARG 178 HD3 0.24 0.01 -0.78 -0.04 3.22 2.65 1a1jA1 LYS 179 H -0.19 0.36 -0.29 -0.55 8.42 7.76 1a1jA1 LYS 179 HA -0.07 0.02 0.41 -0.75 4.32 3.93 1a1jA1 LYS 179 HB2 -0.10 0.03 0.09 -0.04 1.87 1.85 1a1jA1 LYS 179 HB3 -0.11 0.05 0.15 -0.04 1.79 1.84 1a1jA1 LYS 179 HG2 -0.06 0.03 -0.23 -0.04 1.46 1.16 1a1jA1 LYS 179 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.37 1a1jA1 LYS 179 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 1a1jA1 LYS 179 HD3 -0.05 0.01 -0.04 -0.04 1.68 1.56 1a1jA1 LYS 179 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1a1jA1 LYS 179 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.82 1a1jA1 ARG 180 H -0.15 0.41 -0.25 -0.55 8.46 7.91 1a1jA1 ARG 180 HA -0.08 0.02 0.36 -0.75 4.34 3.89 1a1jA1 ARG 180 HB2 -0.08 0.04 0.16 -0.04 1.90 1.98 1a1jA1 ARG 180 HB3 -0.11 0.09 0.11 -0.04 1.80 1.84 1a1jA1 ARG 180 HG2 -0.05 0.01 -0.04 -0.04 1.67 1.55 1a1jA1 ARG 180 HG3 -0.05 -0.02 0.07 -0.04 1.67 1.62 1a1jA1 ARG 180 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.15 1a1jA1 ARG 180 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 1a1jA1 HIS 181 H -0.19 0.30 -0.50 -0.55 8.41 7.48 1a1jA1 HIS 181 HA -0.11 0.10 0.60 -0.75 4.63 4.47 1a1jA1 HIS 181 HB2 -0.29 -0.00 0.03 -0.04 3.26 2.95 1a1jA1 HIS 181 HB3 -0.62 0.08 0.17 -0.04 3.20 2.79 1a1jA1 HIS 181 HD2 0.20 -0.04 -0.09 -0.04 6.97 6.99 1a1jA1 HIS 181 HE1 0.11 0.03 -0.04 -0.04 7.75 7.80 1a1jA1 THR 182 H -0.03 0.68 0.09 -0.55 8.28 8.47 1a1jA1 THR 182 HA 0.05 -0.06 0.39 -0.75 4.39 4.01 1a1jA1 THR 182 HB 0.00 0.10 0.09 -0.04 4.32 4.47 1a1jA1 THR 182 HG23 0.10 -0.04 0.03 -0.04 1.22 1.28 1a1jA1 LYS 183 H -0.10 0.31 -0.47 -0.55 8.42 7.59 1a1jA1 LYS 183 HA -0.04 0.02 0.31 -0.75 4.32 3.85 1a1jA1 LYS 183 HB2 -0.05 -0.04 0.09 -0.04 1.87 1.82 1a1jA1 LYS 183 HB3 -0.05 0.01 0.06 -0.04 1.79 1.77 1a1jA1 LYS 183 HG2 -0.09 0.23 -0.05 -0.04 1.46 1.51 1a1jA1 LYS 183 HG3 -0.10 0.01 -0.21 -0.04 1.46 1.13 1a1jA1 LYS 183 HD2 -0.05 -0.06 -0.03 -0.04 1.69 1.52 1a1jA1 LYS 183 HD3 -0.05 -0.05 0.01 -0.04 1.68 1.55 1a1jA1 LYS 183 HE2 -0.05 0.05 0.08 -0.04 2.99 3.03 1a1jA1 LYS 183 HE3 -0.06 0.00 0.00 -0.04 2.99 2.90 1a1jA1 ILE 184 H -0.32 0.63 -0.35 -0.55 8.25 7.66 1a1jA1 ILE 184 HA -0.14 0.07 0.54 -0.75 4.18 3.90 1a1jA1 ILE 184 HB -0.18 -0.04 0.14 -0.04 1.89 1.76 1a1jA1 ILE 184 HG12 -0.87 0.38 0.09 -0.04 1.49 1.06 1a1jA1 ILE 184 HG13 -0.70 -0.03 -0.28 -0.04 1.21 0.16 1a1jA1 ILE 184 HG23 -0.16 0.02 0.08 -0.04 0.93 0.83 1a1jA1 ILE 184 HD13 -0.18 -0.04 -0.00 -0.04 0.88 0.62 1a1jA1 HIS 185 H -0.20 0.47 -0.23 -0.55 8.41 7.90 1a1jA1 HIS 185 HA -0.04 0.12 0.58 -0.75 4.63 4.54 1a1jA1 HIS 185 HB2 -0.04 0.08 0.06 -0.04 3.26 3.32 1a1jA1 HIS 185 HB3 -0.02 -0.01 0.13 -0.04 3.20 3.25 1a1jA1 HIS 185 HD2 -0.07 0.06 0.16 -0.04 6.97 7.07 1a1jA1 HIS 185 HE1 0.11 0.01 -0.04 -0.04 7.75 7.78 1a1jA1 LEU 186 H -0.02 0.31 -0.51 -0.55 8.37 7.60 1a1jA1 LEU 186 HA 0.02 0.12 0.45 -0.75 4.35 4.18 1a1jA1 LEU 186 HB2 -0.02 0.13 0.09 -0.04 1.64 1.81 1a1jA1 LEU 186 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.61 1a1jA1 LEU 186 HG -0.00 -0.01 -0.00 -0.04 1.64 1.58 1a1jA1 LEU 186 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 1a1jA1 LEU 186 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79