============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 4 0.900 -1.961 -5.808 -1.301 -99.200 -91.000 PHE 6 1.000 0.260 -4.921 2.642 -99.200 -91.000 PHE 11 1.000 4.882 3.584 -3.728 -99.200 -91.000 PHE 16 1.000 -1.183 11.652 -9.720 -99.200 -91.000 PHE 23 1.000 1.110 13.676 -3.473 -99.200 -91.000 PHE 28 1.000 4.252 0.457 4.527 -99.200 -91.000 TYR 35 0.840 -3.299 -2.356 -5.293 -99.200 -91.000 PHE 37 1.000 -1.862 0.090 -0.670 -99.200 -91.000 HIS 38 0.900 -1.851 7.887 -0.126 -99.200 -91.000 HIS 40 0.900 -6.289 7.655 5.315 -99.200 -91.000 TRP 52 1.040 -11.529 -8.207 -12.168 -99.200 -91.000 TRP6 52 1.020 -10.020 -8.120 -14.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA8 LEU 136 HA 0.03 -0.02 0.15 -0.75 4.35 3.74 1faqA8 LEU 136 HB2 0.05 0.02 -0.01 -0.04 1.64 1.66 1faqA8 LEU 136 HB3 0.03 -0.14 -0.05 -0.04 1.64 1.44 1faqA8 LEU 136 HG 0.04 -0.01 0.04 -0.04 1.64 1.67 1faqA8 LEU 136 HD13 0.07 0.01 0.00 -0.04 0.93 0.98 1faqA8 LEU 136 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.92 1faqA8 THR 137 H 0.02 0.08 -0.00 -0.55 8.28 7.83 1faqA8 THR 137 HA -0.00 0.26 0.86 -0.75 4.39 4.76 1faqA8 THR 137 HB 0.01 0.03 -0.03 -0.04 4.32 4.28 1faqA8 THR 137 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 1faqA8 THR 138 H -0.01 0.23 -0.32 -0.55 8.28 7.63 1faqA8 THR 138 HA 0.00 0.19 0.59 -0.75 4.39 4.41 1faqA8 THR 138 HB 0.01 -0.14 0.04 -0.04 4.32 4.19 1faqA8 THR 138 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 1faqA8 HIS 139 H 0.06 0.06 0.09 -0.55 8.41 8.08 1faqA8 HIS 139 HA -0.11 0.04 0.44 -0.75 4.63 4.25 1faqA8 HIS 139 HB2 -0.00 -0.05 0.14 -0.04 3.26 3.31 1faqA8 HIS 139 HB3 -0.37 0.08 -0.06 -0.04 3.20 2.81 1faqA8 HIS 139 HD2 -0.03 -0.03 0.15 -0.04 6.97 7.01 1faqA8 HIS 139 HE1 -0.05 0.07 -0.00 -0.04 7.75 7.73 1faqA8 ASN 140 H -0.77 0.18 0.20 -0.55 8.53 7.59 1faqA8 ASN 140 HA -0.51 0.24 0.65 -0.75 4.76 4.39 1faqA8 ASN 140 HB2 -0.15 0.13 -0.22 -0.04 2.88 2.59 1faqA8 ASN 140 HB3 -0.20 -0.39 0.14 -0.04 2.79 2.30 1faqA8 ASN 140 HD21 -0.08 -0.21 -0.03 -0.04 7.03 6.67 1faqA8 ASN 140 HD22 -0.05 0.11 -0.05 -0.04 7.74 7.71 1faqA8 PHE 141 H -0.18 0.27 0.04 -0.55 8.34 7.91 1faqA8 PHE 141 HA 0.08 0.14 0.65 -0.75 4.62 4.74 1faqA8 PHE 141 HB2 0.03 0.02 0.10 -0.04 3.15 3.27 1faqA8 PHE 141 HB3 0.00 0.00 -0.05 -0.04 3.06 2.97 1faqA8 PHE 141 HD2 -0.08 0.03 -0.11 -0.04 7.28 7.09 1faqA8 PHE 141 HE2 -0.21 0.02 -0.07 -0.04 7.38 7.08 1faqA8 PHE 141 HZ 0.12 0.04 -0.05 -0.04 7.32 7.38 1faqA8 ALA 142 H 0.16 0.40 0.10 -0.55 8.40 8.51 1faqA8 ALA 142 HA 0.10 0.18 0.97 -0.75 4.34 4.83 1faqA8 ALA 142 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1faqA8 ARG 143 H -0.27 0.16 0.11 -0.55 8.46 7.90 1faqA8 ARG 143 HA -1.05 0.34 0.57 -0.75 4.34 3.45 1faqA8 ARG 143 HB2 -0.35 0.01 0.03 -0.04 1.90 1.54 1faqA8 ARG 143 HB3 -0.91 -0.00 0.13 -0.04 1.80 0.98 1faqA8 ARG 143 HG2 -0.04 0.01 0.12 -0.04 1.67 1.72 1faqA8 ARG 143 HG3 -0.15 -0.05 0.23 -0.04 1.67 1.66 1faqA8 ARG 143 HD2 -0.08 -0.01 0.04 -0.04 3.22 3.12 1faqA8 ARG 143 HD3 -0.07 0.01 0.01 -0.04 3.22 3.12 1faqA8 LYS 144 H -0.17 0.25 0.16 -0.55 8.42 8.11 1faqA8 LYS 144 HA -0.08 0.03 0.37 -0.75 4.32 3.89 1faqA8 LYS 144 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 1faqA8 LYS 144 HB3 -0.04 0.19 -0.11 -0.04 1.79 1.78 1faqA8 LYS 144 HG2 0.03 0.11 -0.21 -0.04 1.46 1.35 1faqA8 LYS 144 HG3 0.11 0.05 -0.30 -0.04 1.46 1.28 1faqA8 LYS 144 HD2 -0.03 0.02 -0.27 -0.04 1.69 1.37 1faqA8 LYS 144 HD3 -0.03 -0.04 -0.13 -0.04 1.68 1.44 1faqA8 LYS 144 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 1faqA8 LYS 144 HE3 0.01 0.04 -0.07 -0.04 2.99 2.93 1faqA8 THR 145 H -0.04 0.16 0.10 -0.55 8.28 7.95 1faqA8 THR 145 HA -0.31 -0.02 0.46 -0.75 4.39 3.76 1faqA8 THR 145 HB -0.03 0.08 -0.12 -0.04 4.32 4.21 1faqA8 THR 145 HG23 -0.12 -0.02 -0.08 -0.04 1.22 0.95 1faqA8 PHE 146 H -0.36 0.12 -0.17 -0.55 8.34 7.39 1faqA8 PHE 146 HA -0.04 0.17 0.63 -0.75 4.62 4.63 1faqA8 PHE 146 HB2 -0.02 -0.03 -0.01 -0.04 3.15 3.06 1faqA8 PHE 146 HB3 -0.03 0.05 -0.06 -0.04 3.06 2.98 1faqA8 PHE 146 HD2 -0.05 0.03 -0.47 -0.04 7.28 6.75 1faqA8 PHE 146 HE2 -0.12 -0.01 -0.12 -0.04 7.38 7.09 1faqA8 PHE 146 HZ -0.13 -0.12 -0.27 -0.04 7.32 6.75 1faqA8 LEU 147 H 0.10 0.28 -0.06 -0.55 8.37 8.14 1faqA8 LEU 147 HA 0.03 0.03 0.32 -0.75 4.35 3.98 1faqA8 LEU 147 HB2 0.08 0.10 -0.42 -0.04 1.64 1.35 1faqA8 LEU 147 HB3 0.04 -0.03 0.16 -0.04 1.64 1.77 1faqA8 LEU 147 HG 0.03 0.02 -0.03 -0.04 1.64 1.62 1faqA8 LEU 147 HD13 0.02 0.00 0.00 -0.04 0.93 0.91 1faqA8 LEU 147 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 1faqA8 LYS 148 H 0.04 0.23 0.31 -0.55 8.42 8.46 1faqA8 LYS 148 HA -0.01 0.14 0.78 -0.75 4.32 4.47 1faqA8 LYS 148 HB2 0.02 -0.04 0.13 -0.04 1.87 1.93 1faqA8 LYS 148 HB3 -0.00 -0.00 0.00 -0.04 1.79 1.74 1faqA8 LYS 148 HG2 0.01 0.11 -0.53 -0.04 1.46 1.00 1faqA8 LYS 148 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.33 1faqA8 LYS 148 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1faqA8 LYS 148 HD3 -0.01 0.03 0.09 -0.04 1.68 1.75 1faqA8 LYS 148 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1faqA8 LYS 148 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1faqA8 LEU 149 H 0.03 0.15 0.28 -0.55 8.37 8.29 1faqA8 LEU 149 HA -0.02 0.18 0.83 -0.75 4.35 4.59 1faqA8 LEU 149 HB2 -0.02 -0.02 -0.16 -0.04 1.64 1.40 1faqA8 LEU 149 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 1faqA8 LEU 149 HG -0.07 -0.11 0.25 -0.04 1.64 1.66 1faqA8 LEU 149 HD13 -0.13 0.03 0.05 -0.04 0.93 0.84 1faqA8 LEU 149 HD23 -0.07 0.00 0.03 -0.04 0.89 0.81 1faqA8 ALA 150 H -0.03 0.20 0.26 -0.55 8.40 8.29 1faqA8 ALA 150 HA 0.17 0.18 0.61 -0.75 4.34 4.55 1faqA8 ALA 150 HB3 0.19 0.01 -0.02 -0.04 1.41 1.54 1faqA8 PHE 151 H 0.21 0.27 0.11 -0.55 8.34 8.37 1faqA8 PHE 151 HA 0.07 -0.06 0.58 -0.75 4.62 4.46 1faqA8 PHE 151 HB2 0.06 -0.03 -0.12 -0.04 3.15 3.02 1faqA8 PHE 151 HB3 0.06 0.09 -0.24 -0.04 3.06 2.93 1faqA8 PHE 151 HD2 0.08 -0.00 -0.49 -0.04 7.28 6.82 1faqA8 PHE 151 HE2 0.10 -0.03 -0.01 -0.04 7.38 7.40 1faqA8 PHE 151 HZ 0.09 -0.01 0.02 -0.04 7.32 7.38 1faqA8 CYS 152 H 0.06 0.52 -0.05 -0.55 8.50 8.48 1faqA8 CYS 152 HA 0.09 0.25 0.63 -0.75 4.58 4.80 1faqA8 CYS 152 HB2 -0.15 0.10 0.18 -0.04 2.97 3.06 1faqA8 CYS 152 HB3 0.18 -0.17 0.29 -0.04 2.97 3.23 1faqA8 ASP 153 H 0.17 0.28 0.31 -0.55 8.40 8.61 1faqA8 ASP 153 HA 0.10 0.12 0.33 -0.75 4.63 4.43 1faqA8 ASP 153 HB2 0.15 -0.03 0.18 -0.04 2.71 2.97 1faqA8 ASP 153 HB3 0.11 0.04 0.05 -0.04 2.70 2.85 1faqA8 ILE 154 H 0.15 -0.11 -0.46 -0.55 8.25 7.27 1faqA8 ILE 154 HA 0.07 0.20 0.61 -0.75 4.18 4.30 1faqA8 ILE 154 HB 0.11 -0.18 -0.02 -0.04 1.89 1.76 1faqA8 ILE 154 HG12 0.15 -0.09 -0.12 -0.04 1.49 1.39 1faqA8 ILE 154 HG13 -0.03 -0.03 -0.00 -0.04 1.21 1.10 1faqA8 ILE 154 HG23 0.01 0.01 -0.11 -0.04 0.93 0.81 1faqA8 ILE 154 HD13 -0.08 0.03 -0.03 -0.04 0.88 0.76 1faqA8 CYS 155 H 0.14 -0.01 -0.20 -0.55 8.50 7.87 1faqA8 CYS 155 HA 0.08 0.23 0.85 -0.75 4.58 4.98 1faqA8 CYS 155 HB2 0.21 -0.06 0.27 -0.04 2.97 3.34 1faqA8 CYS 155 HB3 0.03 0.03 0.12 -0.04 2.97 3.10 1faqA8 GLN 156 H 0.11 -0.05 0.25 -0.55 8.47 8.23 1faqA8 GLN 156 HA 0.09 0.09 0.31 -0.75 4.36 4.10 1faqA8 GLN 156 HB2 0.05 -0.08 -0.41 -0.04 2.15 1.67 1faqA8 GLN 156 HB3 0.07 -0.06 -0.03 -0.04 2.02 1.96 1faqA8 GLN 156 HG2 0.05 0.09 0.25 -0.04 2.40 2.76 1faqA8 GLN 156 HG3 0.04 -0.02 0.10 -0.04 2.39 2.47 1faqA8 GLN 156 HE21 0.04 0.02 0.08 -0.04 6.97 7.07 1faqA8 GLN 156 HE22 0.03 -0.04 0.04 -0.04 7.69 7.68 1faqA8 LYS 157 H 0.07 -0.10 0.24 -0.55 8.42 8.08 1faqA8 LYS 157 HA 0.37 0.27 0.96 -0.75 4.32 5.17 1faqA8 LYS 157 HB2 0.28 -0.09 0.20 -0.04 1.87 2.22 1faqA8 LYS 157 HB3 0.13 0.05 -0.00 -0.04 1.79 1.93 1faqA8 LYS 157 HG2 -0.10 -0.14 0.11 -0.04 1.46 1.29 1faqA8 LYS 157 HG3 -0.54 0.17 -0.09 -0.04 1.46 0.96 1faqA8 LYS 157 HD2 -0.17 -0.01 -0.01 -0.04 1.69 1.46 1faqA8 LYS 157 HD3 0.15 0.02 0.01 -0.04 1.68 1.81 1faqA8 LYS 157 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 1faqA8 LYS 157 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1faqA8 PHE 158 H 0.25 0.10 0.17 -0.55 8.34 8.32 1faqA8 PHE 158 HA -1.71 0.27 0.59 -0.75 4.62 3.02 1faqA8 PHE 158 HB2 -0.55 0.05 0.17 -0.04 3.15 2.77 1faqA8 PHE 158 HB3 -0.59 0.01 0.19 -0.04 3.06 2.64 1faqA8 PHE 158 HD2 -0.13 0.04 -0.21 -0.04 7.28 6.94 1faqA8 PHE 158 HE2 -0.06 -0.01 -0.11 -0.04 7.38 7.16 1faqA8 PHE 158 HZ -0.06 0.02 -0.07 -0.04 7.32 7.16 1faqA8 LEU 159 H -0.16 0.37 -0.19 -0.55 8.37 7.84 1faqA8 LEU 159 HA -0.18 0.12 0.79 -0.75 4.35 4.33 1faqA8 LEU 159 HB2 0.01 -0.12 -0.39 -0.04 1.64 1.10 1faqA8 LEU 159 HB3 0.04 -0.01 -0.14 -0.04 1.64 1.48 1faqA8 LEU 159 HG 0.26 0.01 -0.41 -0.04 1.64 1.46 1faqA8 LEU 159 HD13 -0.27 -0.08 -0.22 -0.04 0.93 0.32 1faqA8 LEU 159 HD23 -0.47 0.01 -0.09 -0.04 0.89 0.30 1faqA8 LEU 160 H -0.07 0.12 -0.01 -0.55 8.37 7.87 1faqA8 LEU 160 HA -0.08 0.26 0.83 -0.75 4.35 4.60 1faqA8 LEU 160 HB2 0.02 -0.03 0.08 -0.04 1.64 1.67 1faqA8 LEU 160 HB3 0.28 0.06 -0.05 -0.04 1.64 1.88 1faqA8 LEU 160 HG 0.09 -0.07 -0.09 -0.04 1.64 1.52 1faqA8 LEU 160 HD13 0.04 0.02 -0.32 -0.04 0.93 0.62 1faqA8 LEU 160 HD23 0.20 0.02 -0.06 -0.04 0.89 1.01 1faqA8 ASN 161 H -0.14 0.15 0.05 -0.55 8.53 8.04 1faqA8 ASN 161 HA -0.42 0.07 0.19 -0.75 4.76 3.85 1faqA8 ASN 161 HB2 -0.13 0.03 -0.16 -0.04 2.88 2.59 1faqA8 ASN 161 HB3 -0.13 -0.01 0.04 -0.04 2.79 2.64 1faqA8 ASN 161 HD21 -0.06 0.03 -0.04 -0.04 7.03 6.92 1faqA8 ASN 161 HD22 -0.03 0.01 0.01 -0.04 7.74 7.68 1faqA8 GLY 162 H -0.43 0.19 0.16 -0.55 8.43 7.80 1faqA8 GLY 162 HA2 0.03 0.13 0.79 -0.51 4.01 4.44 1faqA8 GLY 162 HA3 0.07 -0.04 0.34 -0.51 4.01 3.87 1faqA8 PHE 163 H 0.31 0.33 0.18 -0.55 8.34 8.61 1faqA8 PHE 163 HA 0.11 0.18 0.55 -0.75 4.62 4.71 1faqA8 PHE 163 HB2 0.09 -0.03 -0.15 -0.04 3.15 3.02 1faqA8 PHE 163 HB3 0.03 -0.01 -0.09 -0.04 3.06 2.95 1faqA8 PHE 163 HD2 0.11 -0.18 -0.37 -0.04 7.28 6.81 1faqA8 PHE 163 HE2 0.07 0.07 -0.12 -0.04 7.38 7.35 1faqA8 PHE 163 HZ 0.04 0.01 -0.01 -0.04 7.32 7.32 1faqA8 ARG 164 H 0.01 0.38 0.20 -0.55 8.46 8.49 1faqA8 ARG 164 HA -0.52 0.16 0.94 -0.75 4.34 4.17 1faqA8 ARG 164 HB2 -0.66 0.11 0.05 -0.04 1.90 1.36 1faqA8 ARG 164 HB3 -2.17 -0.11 0.07 -0.04 1.80 -0.45 1faqA8 ARG 164 HG2 -0.07 0.04 0.05 -0.04 1.67 1.64 1faqA8 ARG 164 HG3 -0.23 -0.08 -0.08 -0.04 1.67 1.24 1faqA8 ARG 164 HD2 -0.93 -0.03 -0.13 -0.04 3.22 2.09 1faqA8 ARG 164 HD3 0.03 0.06 -0.22 -0.04 3.22 3.05 1faqA8 CYS 165 H -0.20 0.20 0.29 -0.55 8.50 8.25 1faqA8 CYS 165 HA -0.20 0.18 0.59 -0.75 4.58 4.40 1faqA8 CYS 165 HB2 -0.25 0.21 0.28 -0.04 2.97 3.17 1faqA8 CYS 165 HB3 0.12 -0.21 0.37 -0.04 2.97 3.21 1faqA8 GLN 166 H -0.10 0.22 0.11 -0.55 8.47 8.15 1faqA8 GLN 166 HA -0.09 0.16 0.54 -0.75 4.36 4.22 1faqA8 GLN 166 HB2 -0.07 0.02 0.05 -0.04 2.15 2.11 1faqA8 GLN 166 HB3 -0.05 0.04 0.04 -0.04 2.02 2.01 1faqA8 GLN 166 HG2 -0.04 0.03 0.12 -0.04 2.40 2.47 1faqA8 GLN 166 HG3 -0.06 0.00 0.03 -0.04 2.39 2.32 1faqA8 GLN 166 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 1faqA8 GLN 166 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.63 1faqA8 THR 167 H -0.05 -0.18 -0.51 -0.55 8.28 7.00 1faqA8 THR 167 HA -0.03 0.26 0.84 -0.75 4.39 4.71 1faqA8 THR 167 HB -0.01 0.02 -0.04 -0.04 4.32 4.25 1faqA8 THR 167 HG23 -0.01 0.02 0.02 -0.04 1.22 1.20 1faqA8 CYS 168 H 0.01 -0.25 -0.01 -0.55 8.50 7.71 1faqA8 CYS 168 HA -0.01 0.29 0.90 -0.75 4.58 5.01 1faqA8 CYS 168 HB2 0.02 0.07 -0.00 -0.04 2.97 3.02 1faqA8 CYS 168 HB3 0.05 0.05 -0.07 -0.04 2.97 2.97 1faqA8 GLY 169 H -0.01 -0.03 0.17 -0.55 8.43 8.01 1faqA8 GLY 169 HA2 -0.11 0.07 0.33 -0.51 4.01 3.79 1faqA8 GLY 169 HA3 -0.10 0.21 0.85 -0.51 4.01 4.46 1faqA8 TYR 170 H -0.01 0.08 0.36 -0.55 8.29 8.17 1faqA8 TYR 170 HA -0.02 0.27 0.90 -0.75 4.56 4.95 1faqA8 TYR 170 HB2 0.16 -0.10 0.18 -0.04 3.06 3.27 1faqA8 TYR 170 HB3 -0.06 0.03 0.07 -0.04 2.98 2.98 1faqA8 TYR 170 HD2 0.31 -0.12 -0.01 -0.04 7.15 7.29 1faqA8 TYR 170 HE2 0.08 0.01 -0.05 -0.04 6.85 6.84 1faqA8 LYS 171 H 0.26 0.21 0.14 -0.55 8.42 8.47 1faqA8 LYS 171 HA -0.44 0.15 0.82 -0.75 4.32 4.10 1faqA8 LYS 171 HB2 0.37 -0.06 -0.05 -0.04 1.87 2.09 1faqA8 LYS 171 HB3 -0.34 0.08 -0.12 -0.04 1.79 1.37 1faqA8 LYS 171 HG2 -0.02 0.04 0.02 -0.04 1.46 1.45 1faqA8 LYS 171 HG3 0.12 -0.03 0.23 -0.04 1.46 1.74 1faqA8 LYS 171 HD2 0.10 0.08 0.09 -0.04 1.69 1.92 1faqA8 LYS 171 HD3 0.19 -0.13 0.01 -0.04 1.68 1.71 1faqA8 LYS 171 HE2 -0.03 0.00 -0.10 -0.04 2.99 2.82 1faqA8 LYS 171 HE3 -0.04 0.10 -0.05 -0.04 2.99 2.96 1faqA8 PHE 172 H -0.33 0.57 0.22 -0.55 8.34 8.26 1faqA8 PHE 172 HA -0.23 0.01 0.62 -0.75 4.62 4.26 1faqA8 PHE 172 HB2 -0.00 -0.14 0.12 -0.04 3.15 3.09 1faqA8 PHE 172 HB3 0.08 0.04 -0.04 -0.04 3.06 3.09 1faqA8 PHE 172 HD2 0.11 0.03 -0.35 -0.04 7.28 7.03 1faqA8 PHE 172 HE2 -0.25 -0.10 -0.10 -0.04 7.38 6.89 1faqA8 PHE 172 HZ 0.08 -0.03 0.01 -0.04 7.32 7.34 1faqA8 HIS 173 H -0.10 0.06 0.10 -0.55 8.41 7.92 1faqA8 HIS 173 HA 0.21 0.21 0.69 -0.75 4.63 4.99 1faqA8 HIS 173 HB2 0.03 -0.13 0.13 -0.04 3.26 3.25 1faqA8 HIS 173 HB3 0.03 0.09 0.17 -0.04 3.20 3.45 1faqA8 HIS 173 HD2 -0.10 0.03 -0.04 -0.04 6.97 6.81 1faqA8 HIS 173 HE1 -0.09 -0.02 0.11 -0.04 7.75 7.71 1faqA8 GLU 174 H 0.25 0.21 0.14 -0.55 8.60 8.65 1faqA8 GLU 174 HA 0.07 0.14 0.43 -0.75 4.29 4.18 1faqA8 GLU 174 HB2 0.06 0.06 0.07 -0.04 2.09 2.24 1faqA8 GLU 174 HB3 0.11 0.07 0.11 -0.04 1.99 2.24 1faqA8 GLU 174 HG2 0.14 -0.02 0.13 -0.04 2.34 2.55 1faqA8 GLU 174 HG3 0.40 -0.04 0.00 -0.04 2.34 2.66 1faqA8 HIS 175 H 0.31 0.04 -0.23 -0.55 8.41 7.98 1faqA8 HIS 175 HA -0.03 0.13 0.42 -0.75 4.63 4.38 1faqA8 HIS 175 HB2 0.08 -0.10 -0.05 -0.04 3.26 3.14 1faqA8 HIS 175 HB3 0.00 0.11 0.00 -0.04 3.20 3.27 1faqA8 HIS 175 HD2 -0.02 0.06 0.01 -0.04 6.97 6.98 1faqA8 HIS 175 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.69 1faqA8 CYS 176 H 0.06 0.27 -0.84 -0.55 8.50 7.44 1faqA8 CYS 176 HA -0.28 0.21 0.68 -0.75 4.58 4.44 1faqA8 CYS 176 HB2 -0.72 0.03 0.01 -0.04 2.97 2.24 1faqA8 CYS 176 HB3 -0.31 0.08 0.02 -0.04 2.97 2.72 1faqA8 SER 177 H -0.20 0.22 -0.11 -0.55 8.46 7.82 1faqA8 SER 177 HA -0.26 0.18 0.66 -0.75 4.49 4.32 1faqA8 SER 177 HB2 -0.22 0.03 0.18 -0.04 3.95 3.90 1faqA8 SER 177 HB3 -0.50 0.04 -0.05 -0.04 3.93 3.38 1faqA8 THR 178 H -0.22 -0.02 0.07 -0.55 8.28 7.56 1faqA8 THR 178 HA -0.15 0.27 0.81 -0.75 4.39 4.57 1faqA8 THR 178 HB -0.16 0.00 -0.03 -0.04 4.32 4.09 1faqA8 THR 178 HG23 -0.13 0.01 0.01 -0.04 1.22 1.07 1faqA8 LYS 179 H -0.17 -0.13 -0.05 -0.55 8.42 7.51 1faqA8 LYS 179 HA -0.10 0.07 0.32 -0.75 4.32 3.86 1faqA8 LYS 179 HB2 -0.12 -0.11 0.08 -0.04 1.87 1.68 1faqA8 LYS 179 HB3 -0.12 0.13 0.03 -0.04 1.79 1.79 1faqA8 LYS 179 HG2 -0.07 0.03 0.10 -0.04 1.46 1.48 1faqA8 LYS 179 HG3 -0.08 -0.06 0.06 -0.04 1.46 1.34 1faqA8 LYS 179 HD2 -0.05 0.15 0.11 -0.04 1.69 1.85 1faqA8 LYS 179 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 1faqA8 LYS 179 HE2 -0.06 -0.04 0.04 -0.04 2.99 2.88 1faqA8 LYS 179 HE3 -0.03 -0.03 0.04 -0.04 2.99 2.93 1faqA8 VAL 180 H -0.23 -0.16 -0.95 -0.55 8.24 6.35 1faqA8 VAL 180 HA -0.17 -0.02 0.25 -0.75 4.13 3.44 1faqA8 VAL 180 HB -0.45 0.04 -0.10 -0.04 2.12 1.57 1faqA8 VAL 180 HG13 -0.08 0.02 -0.29 -0.04 0.97 0.58 1faqA8 VAL 180 HG23 -0.22 -0.02 -0.12 -0.04 0.95 0.54 1faqA8 PRO 181 HA -0.04 0.13 0.48 -0.51 4.44 4.50 1faqA8 PRO 181 HB2 -0.01 -0.04 0.12 -0.04 2.28 2.30 1faqA8 PRO 181 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1faqA8 PRO 181 HG2 -0.02 -0.07 0.15 -0.04 2.03 2.06 1faqA8 PRO 181 HG3 -0.01 0.05 0.11 -0.04 2.03 2.13 1faqA8 PRO 181 HD2 -0.08 0.08 0.15 -0.04 3.68 3.79 1faqA8 PRO 181 HD3 -0.07 0.13 0.19 -0.04 3.65 3.87 1faqA8 THR 182 H -0.03 0.05 0.08 -0.55 8.28 7.83 1faqA8 THR 182 HA -0.02 0.10 0.52 -0.75 4.39 4.24 1faqA8 THR 182 HB 0.00 -0.01 0.05 -0.04 4.32 4.31 1faqA8 THR 182 HG23 -0.04 0.01 -0.05 -0.04 1.22 1.10 1faqA8 MET 183 H -0.04 0.05 0.05 -0.55 8.47 7.97 1faqA8 MET 183 HA -0.25 0.26 0.75 -0.75 4.52 4.53 1faqA8 MET 183 HB2 -0.03 0.07 -0.00 -0.04 2.15 2.15 1faqA8 MET 183 HB3 -0.04 -0.06 0.03 -0.04 2.03 1.92 1faqA8 MET 183 HG2 -0.02 -0.21 0.09 -0.04 2.63 2.45 1faqA8 MET 183 HG3 -0.03 0.19 -0.03 -0.04 2.56 2.65 1faqA8 MET 183 HE3 0.02 0.03 -0.09 -0.04 2.10 2.03 1faqA8 CYS 184 H -0.13 0.10 -0.00 -0.55 8.50 7.92 1faqA8 CYS 184 HA -0.05 0.21 0.60 -0.75 4.58 4.58 1faqA8 CYS 184 HB2 -0.02 -0.09 -0.19 -0.04 2.97 2.63 1faqA8 CYS 184 HB3 -0.00 0.10 0.12 -0.04 2.97 3.14 1faqA8 VAL 185 H -0.02 0.24 -0.64 -0.55 8.24 7.27 1faqA8 VAL 185 HA 0.01 0.21 0.66 -0.75 4.13 4.25 1faqA8 VAL 185 HB 0.00 0.05 -0.20 -0.04 2.12 1.94 1faqA8 VAL 185 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.82 1faqA8 VAL 185 HG23 0.01 0.01 0.10 -0.04 0.95 1.03 1faqA8 ASP 186 H 0.02 0.31 0.04 -0.55 8.40 8.22 1faqA8 ASP 186 HA 0.09 0.08 0.29 -0.75 4.63 4.33 1faqA8 ASP 186 HB2 0.11 -0.14 0.14 -0.04 2.71 2.78 1faqA8 ASP 186 HB3 0.06 0.27 0.29 -0.04 2.70 3.27 1faqA8 TRP 187 H 0.27 0.16 0.05 -0.55 7.97 7.90 1faqA8 TRP 187 HA 0.00 0.12 0.24 -0.75 4.62 4.23 1faqA8 TRP 187 HB2 0.00 0.01 0.09 -0.04 3.23 3.29 1faqA8 TRP 187 HB3 0.00 0.01 0.09 -0.04 3.23 3.29 1faqA8 TRP 187 HD1 0.01 -0.01 0.02 -0.04 7.22 7.20 1faqA8 TRP 187 HE1 0.01 0.00 0.02 -0.04 10.20 10.18 1faqA8 TRP 187 HE3 0.00 -0.01 -0.01 -0.04 7.59 7.53 1faqA8 TRP 187 HZ2 0.00 -0.00 0.01 -0.04 7.44 7.41 1faqA8 TRP 187 HZ3 -0.00 0.01 -0.01 -0.04 7.13 7.09 1faqA8 TRP 187 HH2 -0.00 0.00 0.00 -0.04 7.19 7.15