============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 5 0.900 36.662 -19.758 40.799 -99.200 -91.000 HIS 22 0.900 37.134 -13.551 20.895 -99.200 -91.000 PHE 38 1.000 32.180 -14.535 26.257 -99.200 -91.000 PHE 46 1.000 34.507 -16.134 30.056 -99.200 -91.000 HIS 49 0.900 35.115 -21.294 36.034 -99.200 -91.000 PHE 50 1.000 32.260 -15.121 35.326 -99.200 -91.000 HIS 56 0.900 20.959 -13.324 37.728 -99.200 -91.000 HIS 77 0.900 50.736 -7.059 28.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hgkH1 GLY 124 HA2 0.02 0.04 0.17 -0.51 4.01 3.73 3hgkH1 GLY 124 HA3 0.03 -0.16 0.24 -0.51 4.01 3.61 3hgkH1 ALA 125 H 0.03 -0.14 0.18 -0.55 8.40 7.93 3hgkH1 ALA 125 HA 0.01 0.19 0.67 -0.75 4.34 4.46 3hgkH1 ALA 125 HB3 -0.00 0.05 -0.05 -0.04 1.41 1.36 3hgkH1 VAL 126 H 0.01 0.16 0.20 -0.55 8.24 8.06 3hgkH1 VAL 126 HA 0.01 0.15 0.53 -0.75 4.13 4.06 3hgkH1 VAL 126 HB 0.01 0.04 0.02 -0.04 2.12 2.15 3hgkH1 VAL 126 HG13 0.01 0.03 0.05 -0.04 0.97 1.02 3hgkH1 VAL 126 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 3hgkH1 ALA 127 H 0.03 -0.11 -0.07 -0.55 8.40 7.70 3hgkH1 ALA 127 HA 0.01 0.17 0.50 -0.75 4.34 4.27 3hgkH1 ALA 127 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 3hgkH1 HIS 128 H 0.11 -0.01 -0.27 -0.55 8.41 7.70 3hgkH1 HIS 128 HA -0.05 0.10 0.33 -0.75 4.63 4.25 3hgkH1 HIS 128 HB2 -0.03 0.08 -0.07 -0.04 3.26 3.20 3hgkH1 HIS 128 HB3 -0.05 0.01 0.02 -0.04 3.20 3.14 3hgkH1 HIS 128 HD2 -0.27 -0.08 -0.32 -0.04 6.97 6.26 3hgkH1 HIS 128 HE1 0.03 0.06 0.01 -0.04 7.75 7.81 3hgkH1 ALA 129 H 0.04 0.60 -0.15 -0.55 8.40 8.34 3hgkH1 ALA 129 HA -0.09 0.02 0.32 -0.75 4.34 3.82 3hgkH1 ALA 129 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.34 3hgkH1 ASN 130 H 0.00 0.34 -0.46 -0.55 8.53 7.87 3hgkH1 ASN 130 HA -0.00 -0.01 0.40 -0.75 4.76 4.39 3hgkH1 ASN 130 HB2 0.00 0.21 0.15 -0.04 2.88 3.20 3hgkH1 ASN 130 HB3 0.00 -0.04 0.02 -0.04 2.79 2.73 3hgkH1 ASN 130 HD21 0.01 -0.09 0.03 -0.04 7.03 6.93 3hgkH1 ASN 130 HD22 0.01 -0.07 0.09 -0.04 7.74 7.72 3hgkH1 SER 131 H -0.02 0.43 -0.16 -0.55 8.46 8.17 3hgkH1 SER 131 HA -0.02 -0.00 0.41 -0.75 4.49 4.12 3hgkH1 SER 131 HB2 -0.09 0.15 0.11 -0.04 3.95 4.08 3hgkH1 SER 131 HB3 -0.04 -0.05 0.05 -0.04 3.93 3.85 3hgkH1 ILE 132 H -0.10 0.40 -0.36 -0.55 8.25 7.64 3hgkH1 ILE 132 HA -0.06 0.03 0.49 -0.75 4.18 3.89 3hgkH1 ILE 132 HB -0.18 0.12 0.07 -0.04 1.89 1.87 3hgkH1 ILE 132 HG12 -1.52 -0.01 -0.06 -0.04 1.49 -0.14 3hgkH1 ILE 132 HG13 -0.33 0.13 -0.00 -0.04 1.21 0.97 3hgkH1 ILE 132 HG23 -0.17 -0.02 -0.05 -0.04 0.93 0.65 3hgkH1 ILE 132 HD13 -0.53 -0.03 -0.08 -0.04 0.88 0.20 3hgkH1 VAL 133 H -0.02 0.41 -0.00 -0.55 8.24 8.08 3hgkH1 VAL 133 HA 0.06 0.00 0.48 -0.75 4.13 3.91 3hgkH1 VAL 133 HB 0.02 0.08 0.00 -0.04 2.12 2.18 3hgkH1 VAL 133 HG13 0.04 0.01 -0.03 -0.04 0.97 0.95 3hgkH1 VAL 133 HG23 0.01 0.04 -0.08 -0.04 0.95 0.88 3hgkH1 GLN 134 H 0.01 0.61 -0.22 -0.55 8.47 8.33 3hgkH1 GLN 134 HA 0.02 0.01 0.39 -0.75 4.36 4.03 3hgkH1 GLN 134 HB2 0.01 0.20 0.19 -0.04 2.15 2.50 3hgkH1 GLN 134 HB3 0.01 -0.04 -0.03 -0.04 2.02 1.92 3hgkH1 GLN 134 HG2 0.00 0.14 -0.02 -0.04 2.40 2.49 3hgkH1 GLN 134 HG3 0.00 -0.05 -0.04 -0.04 2.39 2.27 3hgkH1 GLN 134 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 3hgkH1 GLN 134 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 3hgkH1 GLN 135 H 0.03 0.51 -0.07 -0.55 8.47 8.40 3hgkH1 GLN 135 HA 0.04 0.02 0.38 -0.75 4.36 4.04 3hgkH1 GLN 135 HB2 0.08 0.09 0.17 -0.04 2.15 2.45 3hgkH1 GLN 135 HB3 0.07 -0.04 -0.02 -0.04 2.02 2.00 3hgkH1 GLN 135 HG2 0.05 -0.03 0.03 -0.04 2.40 2.41 3hgkH1 GLN 135 HG3 0.05 0.11 0.11 -0.04 2.39 2.62 3hgkH1 GLN 135 HE21 0.14 0.02 0.00 -0.04 6.97 7.10 3hgkH1 GLN 135 HE22 0.06 -0.02 -0.00 -0.04 7.69 7.69 3hgkH1 LEU 136 H 0.08 0.47 -0.18 -0.55 8.37 8.19 3hgkH1 LEU 136 HA 0.08 -0.08 0.23 -0.75 4.35 3.83 3hgkH1 LEU 136 HB2 0.09 0.20 0.12 -0.04 1.64 2.01 3hgkH1 LEU 136 HB3 0.10 -0.06 -0.07 -0.04 1.64 1.56 3hgkH1 LEU 136 HG 0.18 0.12 0.08 -0.04 1.64 1.98 3hgkH1 LEU 136 HD13 0.22 -0.03 -0.05 -0.04 0.93 1.03 3hgkH1 LEU 136 HD23 0.19 -0.04 -0.04 -0.04 0.89 0.96 3hgkH1 VAL 137 H 0.04 0.47 -0.21 -0.55 8.24 7.99 3hgkH1 VAL 137 HA 0.03 0.11 0.52 -0.75 4.13 4.03 3hgkH1 VAL 137 HB 0.02 0.07 0.12 -0.04 2.12 2.29 3hgkH1 VAL 137 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.91 3hgkH1 VAL 137 HG23 0.03 0.05 0.05 -0.04 0.95 1.05 3hgkH1 SER 138 H 0.03 0.80 0.09 -0.55 8.46 8.83 3hgkH1 SER 138 HA 0.02 0.00 0.49 -0.75 4.49 4.24 3hgkH1 SER 138 HB2 0.01 -0.08 0.10 -0.04 3.95 3.95 3hgkH1 SER 138 HB3 0.02 0.03 0.10 -0.04 3.93 4.03 3hgkH1 GLU 139 H 0.03 0.86 -0.22 -0.55 8.60 8.72 3hgkH1 GLU 139 HA 0.02 0.14 0.80 -0.75 4.29 4.50 3hgkH1 GLU 139 HB2 0.04 0.02 -0.05 -0.04 2.09 2.06 3hgkH1 GLU 139 HB3 0.02 -0.11 0.15 -0.04 1.99 2.02 3hgkH1 GLU 139 HG2 0.02 0.01 -0.02 -0.04 2.34 2.30 3hgkH1 GLU 139 HG3 0.03 0.02 -0.13 -0.04 2.34 2.22 3hgkH1 GLY 140 H 0.02 0.49 -0.54 -0.55 8.43 7.85 3hgkH1 GLY 140 HA2 0.02 0.07 0.31 -0.51 4.01 3.90 3hgkH1 GLY 140 HA3 0.01 -0.05 0.21 -0.51 4.01 3.68 3hgkH1 ALA 141 H 0.03 0.36 -0.56 -0.55 8.40 7.69 3hgkH1 ALA 141 HA 0.03 -0.09 0.49 -0.75 4.34 4.01 3hgkH1 ALA 141 HB3 0.06 -0.05 0.01 -0.04 1.41 1.39 3hgkH1 ASP 142 H 0.02 0.12 0.21 -0.55 8.40 8.20 3hgkH1 ASP 142 HA 0.03 0.14 0.61 -0.75 4.63 4.65 3hgkH1 ASP 142 HB2 0.01 0.14 0.18 -0.04 2.71 3.00 3hgkH1 ASP 142 HB3 0.02 -0.02 0.26 -0.04 2.70 2.91 3hgkH1 ILE 143 H 0.04 0.34 0.17 -0.55 8.25 8.25 3hgkH1 ILE 143 HA 0.08 0.01 0.23 -0.75 4.18 3.74 3hgkH1 ILE 143 HB 0.04 -0.01 -0.01 -0.04 1.89 1.87 3hgkH1 ILE 143 HG12 0.02 0.06 0.08 -0.04 1.49 1.62 3hgkH1 ILE 143 HG13 0.01 -0.09 -0.03 -0.04 1.21 1.06 3hgkH1 ILE 143 HG23 0.06 0.07 -0.02 -0.04 0.93 0.99 3hgkH1 ILE 143 HD13 0.01 0.05 -0.16 -0.04 0.88 0.74 3hgkH1 SER 144 H 0.03 0.11 -0.25 -0.55 8.46 7.80 3hgkH1 SER 144 HA -0.01 0.11 0.37 -0.75 4.49 4.21 3hgkH1 SER 144 HB2 -0.01 0.08 0.06 -0.04 3.95 4.04 3hgkH1 SER 144 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 3hgkH1 HIS 145 H 0.12 0.14 -0.17 -0.55 8.41 7.96 3hgkH1 HIS 145 HA -0.03 0.06 0.40 -0.75 4.63 4.30 3hgkH1 HIS 145 HB2 -0.03 0.01 0.10 -0.04 3.26 3.31 3hgkH1 HIS 145 HB3 -0.02 0.11 0.14 -0.04 3.20 3.39 3hgkH1 HIS 145 HD2 -0.06 0.02 0.01 -0.04 6.97 6.90 3hgkH1 HIS 145 HE1 -0.11 -0.11 0.00 -0.04 7.75 7.49 3hgkH1 THR 146 H 0.10 0.37 -0.20 -0.55 8.28 8.00 3hgkH1 THR 146 HA -0.05 -0.04 0.33 -0.75 4.39 3.88 3hgkH1 THR 146 HB 0.12 0.15 0.07 -0.04 4.32 4.62 3hgkH1 THR 146 HG23 0.27 -0.01 -0.09 -0.04 1.22 1.35 3hgkH1 ARG 147 H 0.01 0.58 -0.24 -0.55 8.46 8.26 3hgkH1 ARG 147 HA 0.06 -0.00 0.46 -0.75 4.34 4.10 3hgkH1 ARG 147 HB2 -0.01 0.29 0.20 -0.04 1.90 2.33 3hgkH1 ARG 147 HB3 -0.01 -0.03 -0.03 -0.04 1.80 1.69 3hgkH1 ARG 147 HG2 0.04 -0.02 0.07 -0.04 1.67 1.71 3hgkH1 ARG 147 HG3 0.03 0.04 -0.00 -0.04 1.67 1.70 3hgkH1 ARG 147 HD2 -0.01 -0.07 -0.24 -0.04 3.22 2.86 3hgkH1 ARG 147 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.15 3hgkH1 ASN 148 H -0.12 0.38 -0.09 -0.55 8.53 8.15 3hgkH1 ASN 148 HA -0.09 -0.00 0.37 -0.75 4.76 4.29 3hgkH1 ASN 148 HB2 -0.33 0.16 0.14 -0.04 2.88 2.81 3hgkH1 ASN 148 HB3 -0.14 -0.03 0.07 -0.04 2.79 2.64 3hgkH1 ASN 148 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.90 3hgkH1 ASN 148 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.68 3hgkH1 MET 149 H -0.34 0.38 -0.43 -0.55 8.47 7.53 3hgkH1 MET 149 HA -0.37 0.07 0.51 -0.75 4.52 3.98 3hgkH1 MET 149 HB2 -0.69 0.16 0.09 -0.04 2.15 1.67 3hgkH1 MET 149 HB3 -1.69 -0.06 -0.07 -0.04 2.03 0.17 3hgkH1 MET 149 HG2 -0.97 0.11 -0.08 -0.04 2.63 1.65 3hgkH1 MET 149 HG3 -0.90 -0.10 -0.19 -0.04 2.56 1.32 3hgkH1 MET 149 HE3 -0.31 0.03 -0.22 -0.04 2.10 1.56 3hgkH1 LEU 150 H 0.01 0.45 0.00 -0.55 8.37 8.28 3hgkH1 LEU 150 HA 0.26 0.03 0.45 -0.75 4.35 4.33 3hgkH1 LEU 150 HB2 0.33 0.03 0.11 -0.04 1.64 2.07 3hgkH1 LEU 150 HB3 0.11 0.07 0.14 -0.04 1.64 1.92 3hgkH1 LEU 150 HG 0.07 0.02 -0.07 -0.04 1.64 1.63 3hgkH1 LEU 150 HD13 0.22 -0.02 0.02 -0.04 0.93 1.11 3hgkH1 LEU 150 HD23 0.11 0.00 -0.10 -0.04 0.89 0.86 3hgkH1 ARG 151 H -0.01 0.61 -0.10 -0.55 8.46 8.40 3hgkH1 ARG 151 HA -0.00 0.04 0.51 -0.75 4.34 4.13 3hgkH1 ARG 151 HB2 -0.02 0.03 0.08 -0.04 1.90 1.95 3hgkH1 ARG 151 HB3 -0.04 0.07 0.11 -0.04 1.80 1.91 3hgkH1 ARG 151 HG2 -0.02 -0.01 -0.15 -0.04 1.67 1.45 3hgkH1 ARG 151 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 3hgkH1 ARG 151 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 3hgkH1 ARG 151 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 3hgkH1 ASN 152 H -0.07 0.49 -0.11 -0.55 8.53 8.29 3hgkH1 ASN 152 HA -0.04 -0.08 0.28 -0.75 4.76 4.18 3hgkH1 ASN 152 HB2 -0.14 0.01 0.14 -0.04 2.88 2.85 3hgkH1 ASN 152 HB3 -0.07 0.09 -0.25 -0.04 2.79 2.51 3hgkH1 ASN 152 HD21 -0.09 -0.09 -0.03 -0.04 7.03 6.78 3hgkH1 ASN 152 HD22 -0.13 -0.03 -0.02 -0.04 7.74 7.52 3hgkH1 ALA 153 H -0.00 0.28 -0.65 -0.55 8.40 7.48 3hgkH1 ALA 153 HA 0.04 0.07 0.36 -0.75 4.34 4.06 3hgkH1 ALA 153 HB3 0.14 0.00 0.06 -0.04 1.41 1.57 3hgkH1 MET 154 H 0.01 0.43 0.04 -0.55 8.47 8.40 3hgkH1 MET 154 HA -0.02 0.28 0.40 -0.75 4.52 4.42 3hgkH1 MET 154 HB2 -0.01 -0.02 0.14 -0.04 2.15 2.22 3hgkH1 MET 154 HB3 -0.02 -0.12 -0.04 -0.04 2.03 1.81 3hgkH1 MET 154 HG2 -0.07 0.17 -0.18 -0.04 2.63 2.51 3hgkH1 MET 154 HG3 -0.03 -0.01 0.06 -0.04 2.56 2.53 3hgkH1 MET 154 HE3 -0.04 -0.00 -0.11 -0.04 2.10 1.90 3hgkH1 ASN 155 H -0.01 0.59 -0.04 -0.55 8.53 8.53 3hgkH1 ASN 155 HA -0.01 -0.03 0.46 -0.75 4.76 4.43 3hgkH1 ASN 155 HB2 -0.01 0.01 -0.01 -0.04 2.88 2.83 3hgkH1 ASN 155 HB3 -0.01 -0.05 -0.04 -0.04 2.79 2.65 3hgkH1 ASN 155 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.90 3hgkH1 ASN 155 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 3hgkH1 GLY 156 H -0.00 0.27 -0.59 -0.55 8.43 7.55 3hgkH1 GLY 156 HA2 0.01 0.17 0.28 -0.51 4.01 3.96 3hgkH1 GLY 156 HA3 -0.00 0.04 0.71 -0.51 4.01 4.25 3hgkH1 ASP 157 H -0.01 0.31 0.09 -0.55 8.40 8.24 3hgkH1 ASP 157 HA -0.01 0.06 0.65 -0.75 4.63 4.58 3hgkH1 ASP 157 HB2 -0.03 -0.02 0.06 -0.04 2.71 2.68 3hgkH1 ASP 157 HB3 -0.02 -0.05 0.03 -0.04 2.70 2.62 3hgkH1 ALA 158 H -0.01 0.05 0.11 -0.55 8.40 8.01 3hgkH1 ALA 158 HA 0.00 0.04 0.33 -0.75 4.34 3.96 3hgkH1 ALA 158 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 3hgkH1 VAL 159 H 0.00 0.13 0.19 -0.55 8.24 8.01 3hgkH1 VAL 159 HA -0.12 0.13 0.70 -0.75 4.13 4.10 3hgkH1 VAL 159 HB -0.20 -0.15 -0.01 -0.04 2.12 1.71 3hgkH1 VAL 159 HG13 -0.01 0.08 -0.17 -0.04 0.97 0.84 3hgkH1 VAL 159 HG23 0.13 -0.01 -0.06 -0.04 0.95 0.97 3hgkH1 ALA 160 H -0.24 0.14 -0.04 -0.55 8.40 7.71 3hgkH1 ALA 160 HA 0.01 0.15 0.68 -0.75 4.34 4.43 3hgkH1 ALA 160 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 3hgkH1 PHE 161 H 0.17 0.16 -0.03 -0.55 8.34 8.08 3hgkH1 PHE 161 HA 0.04 0.04 0.47 -0.75 4.62 4.42 3hgkH1 PHE 161 HB2 -0.04 0.04 0.01 -0.04 3.15 3.12 3hgkH1 PHE 161 HB3 -0.09 0.01 -0.03 -0.04 3.06 2.91 3hgkH1 PHE 161 HD2 -0.17 -0.04 -0.07 -0.04 7.28 6.95 3hgkH1 PHE 161 HE2 -0.42 0.06 -0.09 -0.04 7.38 6.89 3hgkH1 PHE 161 HZ 0.13 0.04 -0.20 -0.04 7.32 7.25 3hgkH1 SER 162 H 0.22 0.04 0.16 -0.55 8.46 8.33 3hgkH1 SER 162 HA 0.03 0.25 0.74 -0.75 4.49 4.76 3hgkH1 SER 162 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 3hgkH1 SER 162 HB3 -0.06 0.13 0.12 -0.04 3.93 4.08 3hgkH1 ARG 163 H 0.02 0.22 0.12 -0.55 8.46 8.26 3hgkH1 ARG 163 HA 0.02 0.11 0.35 -0.75 4.34 4.06 3hgkH1 ARG 163 HB2 0.00 -0.04 0.15 -0.04 1.90 1.97 3hgkH1 ARG 163 HB3 0.00 0.07 -0.02 -0.04 1.80 1.82 3hgkH1 ARG 163 HG2 0.01 0.04 0.04 -0.04 1.67 1.72 3hgkH1 ARG 163 HG3 0.01 -0.00 0.07 -0.04 1.67 1.71 3hgkH1 ARG 163 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 3hgkH1 ARG 163 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 3hgkH1 VAL 164 H 0.01 0.08 -0.16 -0.55 8.24 7.62 3hgkH1 VAL 164 HA 0.01 0.12 0.34 -0.75 4.13 3.85 3hgkH1 VAL 164 HB 0.02 -0.17 0.10 -0.04 2.12 2.03 3hgkH1 VAL 164 HG13 0.03 0.06 -0.07 -0.04 0.97 0.94 3hgkH1 VAL 164 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 3hgkH1 GLU 165 H 0.04 0.01 -0.16 -0.55 8.60 7.95 3hgkH1 GLU 165 HA -0.02 0.06 0.29 -0.75 4.29 3.86 3hgkH1 GLU 165 HB2 0.19 -0.08 0.15 -0.04 2.09 2.31 3hgkH1 GLU 165 HB3 -0.01 0.06 0.01 -0.04 1.99 2.01 3hgkH1 GLU 165 HG2 0.09 0.06 0.00 -0.04 2.34 2.45 3hgkH1 GLU 165 HG3 0.08 -0.05 0.05 -0.04 2.34 2.39 3hgkH1 GLN 166 H -0.03 0.70 -0.22 -0.55 8.47 8.37 3hgkH1 GLN 166 HA -0.53 0.00 0.30 -0.75 4.36 3.38 3hgkH1 GLN 166 HB2 0.01 -0.04 -0.08 -0.04 2.15 2.00 3hgkH1 GLN 166 HB3 -0.02 0.09 0.01 -0.04 2.02 2.05 3hgkH1 GLN 166 HG2 -0.05 0.01 -0.28 -0.04 2.40 2.05 3hgkH1 GLN 166 HG3 -0.10 -0.03 -0.02 -0.04 2.39 2.19 3hgkH1 GLN 166 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 3hgkH1 GLN 166 HE22 -0.00 0.00 -0.09 -0.04 7.69 7.55 3hgkH1 ASN 167 H -0.03 0.51 -0.13 -0.55 8.53 8.33 3hgkH1 ASN 167 HA -0.02 0.07 0.51 -0.75 4.76 4.56 3hgkH1 ASN 167 HB2 -0.01 0.09 0.12 -0.04 2.88 3.04 3hgkH1 ASN 167 HB3 -0.00 0.04 0.00 -0.04 2.79 2.79 3hgkH1 ASN 167 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.97 3hgkH1 ASN 167 HD22 -0.02 -0.02 0.09 -0.04 7.74 7.75 3hgkH1 ILE 168 H 0.02 0.37 -0.19 -0.55 8.25 7.90 3hgkH1 ILE 168 HA 0.06 0.06 0.52 -0.75 4.18 4.07 3hgkH1 ILE 168 HB 0.21 0.09 0.12 -0.04 1.89 2.26 3hgkH1 ILE 168 HG12 0.07 -0.02 -0.03 -0.04 1.49 1.47 3hgkH1 ILE 168 HG13 0.05 0.32 0.03 -0.04 1.21 1.58 3hgkH1 ILE 168 HG23 0.23 -0.02 -0.06 -0.04 0.93 1.05 3hgkH1 ILE 168 HD13 0.09 -0.04 -0.19 -0.04 0.88 0.70 3hgkH1 PHE 169 H 0.17 0.47 -0.17 -0.55 8.34 8.27 3hgkH1 PHE 169 HA -0.05 0.01 0.34 -0.75 4.62 4.17 3hgkH1 PHE 169 HB2 -0.32 0.14 0.12 -0.04 3.15 3.06 3hgkH1 PHE 169 HB3 0.02 -0.04 -0.03 -0.04 3.06 2.97 3hgkH1 PHE 169 HD2 -0.00 -0.04 -0.08 -0.04 7.28 7.11 3hgkH1 PHE 169 HE2 0.26 0.00 -0.06 -0.04 7.38 7.54 3hgkH1 PHE 169 HZ 0.23 0.01 -0.08 -0.04 7.32 7.44 3hgkH1 ARG 170 H 0.03 0.39 -0.21 -0.55 8.46 8.12 3hgkH1 ARG 170 HA 0.04 0.18 0.40 -0.75 4.34 4.21 3hgkH1 ARG 170 HB2 -0.01 0.06 0.11 -0.04 1.90 2.03 3hgkH1 ARG 170 HB3 -0.02 0.05 0.01 -0.04 1.80 1.79 3hgkH1 ARG 170 HG2 -0.01 0.00 0.14 -0.04 1.67 1.76 3hgkH1 ARG 170 HG3 0.00 -0.01 0.11 -0.04 1.67 1.73 3hgkH1 ARG 170 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.13 3hgkH1 ARG 170 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 3hgkH1 GLN 171 H -0.11 0.26 -0.57 -0.55 8.47 7.51 3hgkH1 GLN 171 HA -0.16 0.07 0.53 -0.75 4.36 4.04 3hgkH1 GLN 171 HB2 -0.55 0.17 0.10 -0.04 2.15 1.83 3hgkH1 GLN 171 HB3 -0.45 -0.07 -0.00 -0.04 2.02 1.46 3hgkH1 GLN 171 HG2 -0.13 -0.06 0.02 -0.04 2.40 2.19 3hgkH1 GLN 171 HG3 -0.10 0.25 0.09 -0.04 2.39 2.58 3hgkH1 GLN 171 HE21 -0.01 -0.08 -0.03 -0.04 6.97 6.81 3hgkH1 GLN 171 HE22 -0.03 0.20 -0.08 -0.04 7.69 7.74 3hgkH1 HIS 172 H -0.28 0.20 -0.21 -0.55 8.41 7.57 3hgkH1 HIS 172 HA -0.15 0.13 0.61 -0.75 4.63 4.47 3hgkH1 HIS 172 HB2 -0.92 0.03 0.06 -0.04 3.26 2.38 3hgkH1 HIS 172 HB3 -0.56 -0.08 0.00 -0.04 3.20 2.52 3hgkH1 HIS 172 HD2 -0.18 0.14 -0.01 -0.04 6.97 6.88 3hgkH1 HIS 172 HE1 -0.05 -0.01 -0.09 -0.04 7.75 7.55 3hgkH1 PHE 173 H -0.25 0.77 0.09 -0.55 8.34 8.39 3hgkH1 PHE 173 HA -0.01 0.14 0.86 -0.75 4.62 4.86 3hgkH1 PHE 173 HB2 -0.00 0.06 0.19 -0.04 3.15 3.37 3hgkH1 PHE 173 HB3 -0.00 -0.17 0.10 -0.04 3.06 2.94 3hgkH1 PHE 173 HD2 -0.07 0.05 -0.01 -0.04 7.28 7.21 3hgkH1 PHE 173 HE2 -0.46 -0.05 -0.09 -0.04 7.38 6.74 3hgkH1 PHE 173 HZ -0.27 0.02 -0.12 -0.04 7.32 6.91 3hgkH1 PRO 174 HA -0.00 0.35 0.36 -0.51 4.44 4.64 3hgkH1 PRO 174 HB2 -0.00 -0.00 0.00 -0.04 2.28 2.24 3hgkH1 PRO 174 HB3 -0.01 0.12 0.07 -0.04 2.02 2.16 3hgkH1 PRO 174 HG2 0.05 -0.15 0.10 -0.04 2.03 1.99 3hgkH1 PRO 174 HG3 0.03 0.08 0.05 -0.04 2.03 2.16 3hgkH1 PRO 174 HD2 0.11 0.04 0.14 -0.04 3.68 3.93 3hgkH1 PRO 174 HD3 0.02 0.31 -0.23 -0.04 3.65 3.71 3hgkH1 ASN 175 H 0.03 0.12 -0.10 -0.55 8.53 8.04 3hgkH1 ASN 175 HA -0.14 0.20 0.46 -0.75 4.76 4.52 3hgkH1 ASN 175 HB2 0.02 -0.01 0.07 -0.04 2.88 2.92 3hgkH1 ASN 175 HB3 -0.73 -0.09 0.19 -0.04 2.79 2.12 3hgkH1 ASN 175 HD21 -0.08 0.04 -0.01 -0.04 7.03 6.94 3hgkH1 ASN 175 HD22 -0.25 0.01 0.03 -0.04 7.74 7.49 3hgkH1 MET 176 H 0.05 0.49 -0.85 -0.55 8.47 7.61 3hgkH1 MET 176 HA 0.05 -0.26 0.28 -0.75 4.52 3.84 3hgkH1 MET 176 HB2 0.18 0.08 0.10 -0.04 2.15 2.47 3hgkH1 MET 176 HB3 0.07 0.11 0.05 -0.04 2.03 2.22 3hgkH1 MET 176 HG2 0.07 0.07 -0.28 -0.04 2.63 2.45 3hgkH1 MET 176 HG3 0.10 -0.12 -0.02 -0.04 2.56 2.48 3hgkH1 MET 176 HE3 -0.00 0.04 -0.07 -0.04 2.10 2.02 3hgkH1 PRO 177 HA 0.02 0.05 0.31 -0.51 4.44 4.30 3hgkH1 PRO 177 HB2 -0.03 0.00 -0.02 -0.04 2.28 2.20 3hgkH1 PRO 177 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 3hgkH1 PRO 177 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 3hgkH1 PRO 177 HG3 -0.00 0.02 0.05 -0.04 2.03 2.05 3hgkH1 PRO 177 HD2 -0.05 0.01 -0.23 -0.04 3.68 3.37 3hgkH1 PRO 177 HD3 0.00 0.16 0.08 -0.04 3.65 3.85 3hgkH1 MET 178 H -0.09 0.18 -0.33 -0.55 8.47 7.68 3hgkH1 MET 178 HA 0.03 0.15 0.69 -0.75 4.52 4.64 3hgkH1 MET 178 HB2 -0.36 -0.05 0.15 -0.04 2.15 1.85 3hgkH1 MET 178 HB3 0.07 -0.01 -0.02 -0.04 2.03 2.03 3hgkH1 MET 178 HG2 -0.06 -0.07 -0.12 -0.04 2.63 2.34 3hgkH1 MET 178 HG3 -0.09 -0.03 -0.01 -0.04 2.56 2.40 3hgkH1 MET 178 HE3 0.05 -0.01 -0.02 -0.04 2.10 2.08 3hgkH1 HIS 179 H -0.13 0.51 0.17 -0.55 8.41 8.41 3hgkH1 HIS 179 HA 0.00 0.14 0.57 -0.75 4.63 4.59 3hgkH1 HIS 179 HB2 0.01 -0.18 -0.02 -0.04 3.26 3.03 3hgkH1 HIS 179 HB3 0.00 -0.02 -0.05 -0.04 3.20 3.09 3hgkH1 HIS 179 HD2 0.01 0.07 -0.30 -0.04 6.97 6.70 3hgkH1 HIS 179 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 3hgkH1 GLY 180 H 0.07 -0.07 -0.31 -0.55 8.43 7.57 3hgkH1 GLY 180 HA2 0.02 -0.22 0.32 -0.51 4.01 3.62 3hgkH1 GLY 180 HA3 0.04 0.29 0.03 -0.51 4.01 3.86 3hgkH1 ILE 181 H -0.24 -0.03 0.04 -0.55 8.25 7.47 3hgkH1 ILE 181 HA -0.47 -0.16 0.37 -0.75 4.18 3.16 3hgkH1 ILE 181 HB -0.10 0.13 -0.07 -0.04 1.89 1.81 3hgkH1 ILE 181 HG12 -1.05 -0.05 0.04 -0.04 1.49 0.39 3hgkH1 ILE 181 HG13 -0.15 -0.10 -0.06 -0.04 1.21 0.87 3hgkH1 ILE 181 HG23 -0.35 0.01 -0.03 -0.04 0.93 0.53 3hgkH1 ILE 181 HD13 0.27 0.01 -0.05 -0.04 0.88 1.07 3hgkH1 SER 182 H -0.13 -0.12 -0.02 -0.55 8.46 7.64 3hgkH1 SER 182 HA -0.05 0.30 0.45 -0.75 4.49 4.45 3hgkH1 SER 182 HB2 -0.03 0.13 0.03 -0.04 3.95 4.03 3hgkH1 SER 182 HB3 -0.05 -0.18 0.04 -0.04 3.93 3.70 3hgkH1 ARG 183 H -0.03 0.18 0.18 -0.55 8.46 8.24 3hgkH1 ARG 183 HA -0.03 0.17 0.56 -0.75 4.34 4.28 3hgkH1 ARG 183 HB2 -0.02 0.15 0.12 -0.04 1.90 2.12 3hgkH1 ARG 183 HB3 -0.02 -0.09 0.19 -0.04 1.80 1.84 3hgkH1 ARG 183 HG2 -0.02 -0.06 -0.25 -0.04 1.67 1.30 3hgkH1 ARG 183 HG3 -0.02 0.01 -0.13 -0.04 1.67 1.48 3hgkH1 ARG 183 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.10 3hgkH1 ARG 183 HD3 -0.01 0.06 -0.01 -0.04 3.22 3.21 3hgkH1 ASP 184 H -0.03 0.07 -0.03 -0.55 8.40 7.86 3hgkH1 ASP 184 HA -0.02 0.19 0.28 -0.75 4.63 4.33 3hgkH1 ASP 184 HB2 -0.02 -0.01 0.02 -0.04 2.71 2.66 3hgkH1 ASP 184 HB3 -0.01 0.00 0.07 -0.04 2.70 2.73 3hgkH1 SER 185 H -0.05 0.06 -0.58 -0.55 8.46 7.34 3hgkH1 SER 185 HA -0.02 0.02 0.41 -0.75 4.49 4.15 3hgkH1 SER 185 HB2 -0.07 -0.04 0.08 -0.04 3.95 3.88 3hgkH1 SER 185 HB3 -0.12 0.19 0.06 -0.04 3.93 4.02 3hgkH1 GLU 186 H -0.01 0.16 0.30 -0.55 8.60 8.50 3hgkH1 GLU 186 HA -0.01 0.12 0.34 -0.75 4.29 3.99 3hgkH1 GLU 186 HB2 -0.00 0.11 0.18 -0.04 2.09 2.34 3hgkH1 GLU 186 HB3 -0.00 -0.05 0.22 -0.04 1.99 2.11 3hgkH1 GLU 186 HG2 -0.01 -0.05 -0.25 -0.04 2.34 1.99 3hgkH1 GLU 186 HG3 -0.00 0.01 0.00 -0.04 2.34 2.30 3hgkH1 LEU 187 H -0.00 0.14 -0.05 -0.55 8.37 7.90 3hgkH1 LEU 187 HA -0.05 0.02 0.36 -0.75 4.35 3.92 3hgkH1 LEU 187 HB2 -0.11 0.05 0.13 -0.04 1.64 1.68 3hgkH1 LEU 187 HB3 0.09 -0.01 0.03 -0.04 1.64 1.71 3hgkH1 LEU 187 HG -0.15 0.01 -0.19 -0.04 1.64 1.27 3hgkH1 LEU 187 HD13 -0.35 -0.01 0.03 -0.04 0.93 0.55 3hgkH1 LEU 187 HD23 -0.62 0.04 -0.02 -0.04 0.89 0.24 3hgkH1 ALA 188 H 0.02 0.07 -0.42 -0.55 8.40 7.53 3hgkH1 ALA 188 HA 0.07 -0.00 0.39 -0.75 4.34 4.04 3hgkH1 ALA 188 HB3 -0.21 0.06 0.03 -0.04 1.41 1.25 3hgkH1 ILE 189 H -0.02 0.54 -0.12 -0.55 8.25 8.10 3hgkH1 ILE 189 HA -0.01 0.06 0.38 -0.75 4.18 3.85 3hgkH1 ILE 189 HB -0.01 0.02 0.15 -0.04 1.89 2.01 3hgkH1 ILE 189 HG12 -0.02 0.05 0.01 -0.04 1.49 1.50 3hgkH1 ILE 189 HG13 -0.02 0.14 -0.07 -0.04 1.21 1.22 3hgkH1 ILE 189 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.80 3hgkH1 ILE 189 HD13 -0.01 -0.11 -0.19 -0.04 0.88 0.53 3hgkH1 GLU 190 H -0.01 0.61 -0.04 -0.55 8.60 8.62 3hgkH1 GLU 190 HA 0.00 0.01 0.37 -0.75 4.29 3.92 3hgkH1 GLU 190 HB2 -0.02 0.13 0.06 -0.04 2.09 2.22 3hgkH1 GLU 190 HB3 -0.01 -0.06 -0.10 -0.04 1.99 1.79 3hgkH1 GLU 190 HG2 -0.01 0.11 -0.03 -0.04 2.34 2.37 3hgkH1 GLU 190 HG3 -0.01 -0.18 -0.22 -0.04 2.34 1.90 3hgkH1 LEU 191 H -0.00 0.61 -0.21 -0.55 8.37 8.22 3hgkH1 LEU 191 HA -0.01 -0.06 0.41 -0.75 4.35 3.95 3hgkH1 LEU 191 HB2 -0.02 0.08 0.13 -0.04 1.64 1.78 3hgkH1 LEU 191 HB3 0.03 0.17 0.12 -0.04 1.64 1.92 3hgkH1 LEU 191 HG 0.02 -0.02 -0.12 -0.04 1.64 1.48 3hgkH1 LEU 191 HD13 -0.07 -0.04 0.01 -0.04 0.93 0.79 3hgkH1 LEU 191 HD23 -0.19 -0.00 -0.06 -0.04 0.89 0.60 3hgkH1 ARG 192 H 0.02 0.56 -0.21 -0.55 8.46 8.26 3hgkH1 ARG 192 HA 0.04 -0.02 0.44 -0.75 4.34 4.05 3hgkH1 ARG 192 HB2 0.02 0.08 0.12 -0.04 1.90 2.07 3hgkH1 ARG 192 HB3 0.01 0.21 0.16 -0.04 1.80 2.14 3hgkH1 ARG 192 HG2 0.02 -0.05 -0.12 -0.04 1.67 1.47 3hgkH1 ARG 192 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 3hgkH1 ARG 192 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.12 3hgkH1 ARG 192 HD3 0.00 0.04 -0.02 -0.04 3.22 3.21 3hgkH1 GLY 193 H 0.01 0.38 -0.22 -0.55 8.43 8.06 3hgkH1 GLY 193 HA2 0.03 0.04 0.50 -0.51 4.01 4.07 3hgkH1 GLY 193 HA3 0.02 0.05 0.30 -0.51 4.01 3.87 3hgkH1 ALA 194 H 0.01 0.73 0.08 -0.55 8.40 8.68 3hgkH1 ALA 194 HA 0.02 -0.00 0.32 -0.75 4.34 3.92 3hgkH1 ALA 194 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 3hgkH1 LEU 195 H 0.03 0.56 -0.26 -0.55 8.37 8.15 3hgkH1 LEU 195 HA 0.03 0.03 0.57 -0.75 4.35 4.22 3hgkH1 LEU 195 HB2 0.05 0.18 0.15 -0.04 1.64 1.98 3hgkH1 LEU 195 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.58 3hgkH1 LEU 195 HG 0.07 -0.05 0.02 -0.04 1.64 1.63 3hgkH1 LEU 195 HD13 0.08 0.01 -0.06 -0.04 0.93 0.92 3hgkH1 LEU 195 HD23 0.14 0.01 -0.08 -0.04 0.89 0.92 3hgkH1 ARG 196 H 0.02 0.48 -0.07 -0.55 8.46 8.35 3hgkH1 ARG 196 HA -0.03 -0.05 0.27 -0.75 4.34 3.79 3hgkH1 ARG 196 HB2 0.03 0.11 0.20 -0.04 1.90 2.20 3hgkH1 ARG 196 HB3 0.04 0.05 0.19 -0.04 1.80 2.04 3hgkH1 ARG 196 HG2 0.13 -0.01 -0.11 -0.04 1.67 1.64 3hgkH1 ARG 196 HG3 0.05 -0.04 0.04 -0.04 1.67 1.68 3hgkH1 ARG 196 HD2 0.08 -0.03 -0.03 -0.04 3.22 3.20 3hgkH1 ARG 196 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.21 3hgkH1 ARG 197 H 0.04 0.55 -0.28 -0.55 8.46 8.22 3hgkH1 ARG 197 HA 0.14 0.05 0.55 -0.75 4.34 4.32 3hgkH1 ARG 197 HB2 0.04 0.08 0.08 -0.04 1.90 2.05 3hgkH1 ARG 197 HB3 0.05 -0.01 -0.03 -0.04 1.80 1.76 3hgkH1 ARG 197 HG2 0.05 -0.01 0.01 -0.04 1.67 1.68 3hgkH1 ARG 197 HG3 0.05 0.02 -0.01 -0.04 1.67 1.69 3hgkH1 ARG 197 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.17 3hgkH1 ARG 197 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 3hgkH1 ALA 198 H 0.03 0.36 -0.06 -0.55 8.40 8.18 3hgkH1 ALA 198 HA 0.03 0.00 0.36 -0.75 4.34 3.98 3hgkH1 ALA 198 HB3 0.02 -0.00 0.15 -0.04 1.41 1.54 3hgkH1 VAL 199 H -0.04 0.58 -0.32 -0.55 8.24 7.92 3hgkH1 VAL 199 HA -0.06 -0.08 0.37 -0.75 4.13 3.60 3hgkH1 VAL 199 HB -0.28 0.25 0.02 -0.04 2.12 2.07 3hgkH1 VAL 199 HG13 -0.23 -0.03 -0.10 -0.04 0.97 0.56 3hgkH1 VAL 199 HG23 -0.05 -0.00 -0.18 -0.04 0.95 0.67 3hgkH1 HIS 200 H -0.04 0.42 -0.40 -0.55 8.41 7.85 3hgkH1 HIS 200 HA 0.01 0.08 0.51 -0.75 4.63 4.48 3hgkH1 HIS 200 HB2 0.01 0.15 0.16 -0.04 3.26 3.54 3hgkH1 HIS 200 HB3 0.01 -0.08 0.08 -0.04 3.20 3.17 3hgkH1 HIS 200 HD2 0.01 0.08 0.05 -0.04 6.97 7.07 3hgkH1 HIS 200 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.64