============================================================================= 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 -2.394 -6.582 -2.629 -99.200 -91.000 PHE 6 1.000 0.020 -4.745 2.332 -99.200 -91.000 PHE 11 1.000 5.030 4.106 -5.282 -99.200 -91.000 PHE 16 1.000 -1.443 10.841 -9.712 -99.200 -91.000 PHE 23 1.000 1.413 13.362 -4.160 -99.200 -91.000 PHE 28 1.000 4.643 1.167 4.771 -99.200 -91.000 TYR 35 0.840 -3.325 -2.113 -4.436 -99.200 -91.000 PHE 37 1.000 -1.967 0.506 0.915 -99.200 -91.000 HIS 38 0.900 -1.639 8.283 -0.105 -99.200 -91.000 HIS 40 0.900 -6.889 8.715 5.353 -99.200 -91.000 TRP 52 1.040 -3.442 -14.141 -14.932 -99.200 -91.000 TRP6 52 1.020 -5.552 -15.278 -14.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA27 LEU 136 HA -0.02 -0.08 0.21 -0.75 4.35 3.72 1faqA27 LEU 136 HB2 -0.00 -0.02 0.07 -0.04 1.64 1.65 1faqA27 LEU 136 HB3 -0.00 0.01 0.15 -0.04 1.64 1.75 1faqA27 LEU 136 HG -0.01 0.00 -0.17 -0.04 1.64 1.42 1faqA27 LEU 136 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1faqA27 LEU 136 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 1faqA27 THR 137 H -0.03 0.09 0.12 -0.55 8.28 7.91 1faqA27 THR 137 HA -0.03 0.12 0.52 -0.75 4.39 4.24 1faqA27 THR 137 HB -0.02 -0.05 0.06 -0.04 4.32 4.27 1faqA27 THR 137 HG23 -0.02 -0.01 0.13 -0.04 1.22 1.28 1faqA27 THR 138 H -0.05 0.21 0.22 -0.55 8.28 8.12 1faqA27 THR 138 HA -0.09 0.04 0.45 -0.75 4.39 4.04 1faqA27 THR 138 HB -0.02 0.27 0.08 -0.04 4.32 4.61 1faqA27 THR 138 HG23 -0.02 0.03 -0.18 -0.04 1.22 1.00 1faqA27 HIS 139 H -0.05 0.11 0.17 -0.55 8.41 8.09 1faqA27 HIS 139 HA -0.19 0.01 0.41 -0.75 4.63 4.10 1faqA27 HIS 139 HB2 -0.08 0.05 0.16 -0.04 3.26 3.35 1faqA27 HIS 139 HB3 -0.67 0.02 0.10 -0.04 3.20 2.60 1faqA27 HIS 139 HD2 0.00 0.11 0.01 -0.04 6.97 7.05 1faqA27 HIS 139 HE1 -0.41 0.02 -0.20 -0.04 7.75 7.11 1faqA27 ASN 140 H -0.62 0.18 0.19 -0.55 8.53 7.73 1faqA27 ASN 140 HA -0.38 0.18 0.58 -0.75 4.76 4.39 1faqA27 ASN 140 HB2 -0.12 0.13 -0.25 -0.04 2.88 2.59 1faqA27 ASN 140 HB3 -0.14 -0.34 0.09 -0.04 2.79 2.36 1faqA27 ASN 140 HD21 -0.09 0.19 0.12 -0.04 7.03 7.21 1faqA27 ASN 140 HD22 -0.04 0.03 0.02 -0.04 7.74 7.71 1faqA27 PHE 141 H -0.11 0.25 0.03 -0.55 8.34 7.96 1faqA27 PHE 141 HA 0.07 0.18 0.69 -0.75 4.62 4.80 1faqA27 PHE 141 HB2 0.07 0.02 0.11 -0.04 3.15 3.31 1faqA27 PHE 141 HB3 0.08 0.04 -0.04 -0.04 3.06 3.09 1faqA27 PHE 141 HD2 0.05 0.05 -0.11 -0.04 7.28 7.23 1faqA27 PHE 141 HE2 0.18 0.03 -0.07 -0.04 7.38 7.47 1faqA27 PHE 141 HZ 0.17 0.03 -0.04 -0.04 7.32 7.44 1faqA27 ALA 142 H 0.10 0.43 0.11 -0.55 8.40 8.50 1faqA27 ALA 142 HA 0.10 0.18 0.96 -0.75 4.34 4.82 1faqA27 ALA 142 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 1faqA27 ARG 143 H -0.09 0.15 0.12 -0.55 8.46 8.09 1faqA27 ARG 143 HA -1.48 0.31 0.62 -0.75 4.34 3.04 1faqA27 ARG 143 HB2 -0.49 -0.03 0.15 -0.04 1.90 1.49 1faqA27 ARG 143 HB3 -0.24 -0.04 0.24 -0.04 1.80 1.72 1faqA27 ARG 143 HG2 -0.47 0.08 -0.15 -0.04 1.67 1.10 1faqA27 ARG 143 HG3 -0.63 -0.00 0.02 -0.04 1.67 1.02 1faqA27 ARG 143 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.15 1faqA27 ARG 143 HD3 -0.12 -0.03 0.02 -0.04 3.22 3.05 1faqA27 LYS 144 H -0.45 0.29 0.35 -0.55 8.42 8.05 1faqA27 LYS 144 HA -0.21 0.13 0.62 -0.75 4.32 4.11 1faqA27 LYS 144 HB2 -0.20 -0.09 0.15 -0.04 1.87 1.69 1faqA27 LYS 144 HB3 -0.18 0.05 -0.22 -0.04 1.79 1.40 1faqA27 LYS 144 HG2 -0.28 0.20 0.02 -0.04 1.46 1.36 1faqA27 LYS 144 HG3 -0.40 -0.00 -0.24 -0.04 1.46 0.78 1faqA27 LYS 144 HD2 -0.14 -0.02 -0.11 -0.04 1.69 1.37 1faqA27 LYS 144 HD3 -0.18 -0.04 -0.08 -0.04 1.68 1.34 1faqA27 LYS 144 HE2 -0.14 -0.02 -0.06 -0.04 2.99 2.73 1faqA27 LYS 144 HE3 -0.24 0.11 -0.03 -0.04 2.99 2.79 1faqA27 THR 145 H -0.20 0.22 0.14 -0.55 8.28 7.88 1faqA27 THR 145 HA -0.19 0.12 0.80 -0.75 4.39 4.36 1faqA27 THR 145 HB -0.05 0.07 -0.06 -0.04 4.32 4.24 1faqA27 THR 145 HG23 -0.06 0.03 -0.06 -0.04 1.22 1.09 1faqA27 PHE 146 H 0.29 0.12 -0.05 -0.55 8.34 8.15 1faqA27 PHE 146 HA -0.01 0.23 0.65 -0.75 4.62 4.73 1faqA27 PHE 146 HB2 0.00 0.00 -0.27 -0.04 3.15 2.84 1faqA27 PHE 146 HB3 0.01 0.07 -0.08 -0.04 3.06 3.02 1faqA27 PHE 146 HD2 -0.01 -0.00 -0.20 -0.04 7.28 7.03 1faqA27 PHE 146 HE2 -0.04 0.12 -0.20 -0.04 7.38 7.22 1faqA27 PHE 146 HZ -0.08 -0.07 -0.08 -0.04 7.32 7.04 1faqA27 LEU 147 H 0.09 -0.04 -0.19 -0.55 8.37 7.68 1faqA27 LEU 147 HA 0.03 0.01 0.30 -0.75 4.35 3.94 1faqA27 LEU 147 HB2 0.03 0.10 -0.48 -0.04 1.64 1.25 1faqA27 LEU 147 HB3 0.03 -0.02 0.20 -0.04 1.64 1.82 1faqA27 LEU 147 HG 0.01 -0.00 0.00 -0.04 1.64 1.61 1faqA27 LEU 147 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.74 1faqA27 LEU 147 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1faqA27 LYS 148 H 0.07 0.35 0.24 -0.55 8.42 8.53 1faqA27 LYS 148 HA 0.03 0.03 0.40 -0.75 4.32 4.03 1faqA27 LYS 148 HB2 0.06 0.01 0.23 -0.04 1.87 2.14 1faqA27 LYS 148 HB3 0.04 0.03 0.09 -0.04 1.79 1.90 1faqA27 LYS 148 HG2 0.03 -0.02 0.07 -0.04 1.46 1.49 1faqA27 LYS 148 HG3 0.04 0.03 0.12 -0.04 1.46 1.61 1faqA27 LYS 148 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 1faqA27 LYS 148 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1faqA27 LYS 148 HE2 0.04 0.01 0.06 -0.04 2.99 3.06 1faqA27 LYS 148 HE3 0.04 0.02 0.04 -0.04 2.99 3.05 1faqA27 LEU 149 H 0.07 0.24 0.05 -0.55 8.37 8.18 1faqA27 LEU 149 HA -0.00 0.03 0.34 -0.75 4.35 3.97 1faqA27 LEU 149 HB2 0.01 0.01 -0.50 -0.04 1.64 1.12 1faqA27 LEU 149 HB3 0.03 0.00 -0.10 -0.04 1.64 1.54 1faqA27 LEU 149 HG -0.08 0.02 0.22 -0.04 1.64 1.76 1faqA27 LEU 149 HD13 -0.08 -0.00 0.03 -0.04 0.93 0.84 1faqA27 LEU 149 HD23 -0.14 -0.00 0.11 -0.04 0.89 0.81 1faqA27 ALA 150 H -0.16 0.21 0.20 -0.55 8.40 8.10 1faqA27 ALA 150 HA -0.07 0.23 0.69 -0.75 4.34 4.43 1faqA27 ALA 150 HB3 -0.89 -0.00 -0.03 -0.04 1.41 0.45 1faqA27 PHE 151 H -0.15 0.27 0.09 -0.55 8.34 7.99 1faqA27 PHE 151 HA -0.08 -0.09 0.57 -0.75 4.62 4.27 1faqA27 PHE 151 HB2 -0.06 -0.03 -0.20 -0.04 3.15 2.82 1faqA27 PHE 151 HB3 -0.05 0.07 -0.25 -0.04 3.06 2.79 1faqA27 PHE 151 HD2 -0.01 0.03 -0.44 -0.04 7.28 6.82 1faqA27 PHE 151 HE2 0.05 0.00 -0.03 -0.04 7.38 7.37 1faqA27 PHE 151 HZ 0.08 0.00 0.02 -0.04 7.32 7.37 1faqA27 CYS 152 H -0.09 0.54 -0.07 -0.55 8.50 8.33 1faqA27 CYS 152 HA -0.13 0.23 0.63 -0.75 4.58 4.55 1faqA27 CYS 152 HB2 -0.33 0.06 0.14 -0.04 2.97 2.80 1faqA27 CYS 152 HB3 0.10 -0.11 0.30 -0.04 2.97 3.22 1faqA27 ASP 153 H -0.09 0.29 0.30 -0.55 8.40 8.35 1faqA27 ASP 153 HA 0.00 0.12 0.30 -0.75 4.63 4.29 1faqA27 ASP 153 HB2 -0.07 0.04 0.17 -0.04 2.71 2.80 1faqA27 ASP 153 HB3 -0.06 -0.00 0.03 -0.04 2.70 2.62 1faqA27 ILE 154 H -0.02 -0.11 -0.50 -0.55 8.25 7.07 1faqA27 ILE 154 HA -0.00 0.19 0.67 -0.75 4.18 4.28 1faqA27 ILE 154 HB 0.04 -0.17 -0.01 -0.04 1.89 1.70 1faqA27 ILE 154 HG12 -0.05 -0.08 -0.11 -0.04 1.49 1.20 1faqA27 ILE 154 HG13 -0.12 -0.03 0.04 -0.04 1.21 1.06 1faqA27 ILE 154 HG23 0.00 0.00 0.02 -0.04 0.93 0.92 1faqA27 ILE 154 HD13 -0.05 0.01 0.01 -0.04 0.88 0.82 1faqA27 CYS 155 H 0.06 -0.03 -0.15 -0.55 8.50 7.83 1faqA27 CYS 155 HA 0.00 0.24 0.85 -0.75 4.58 4.91 1faqA27 CYS 155 HB2 0.17 -0.06 0.28 -0.04 2.97 3.31 1faqA27 CYS 155 HB3 -0.01 0.02 0.13 -0.04 2.97 3.07 1faqA27 GLN 156 H 0.05 -0.04 0.25 -0.55 8.47 8.18 1faqA27 GLN 156 HA 0.05 0.10 0.32 -0.75 4.36 4.07 1faqA27 GLN 156 HB2 -0.00 -0.09 -0.40 -0.04 2.15 1.62 1faqA27 GLN 156 HB3 0.03 -0.06 -0.04 -0.04 2.02 1.91 1faqA27 GLN 156 HG2 0.01 -0.03 0.20 -0.04 2.40 2.55 1faqA27 GLN 156 HG3 -0.00 0.14 0.17 -0.04 2.39 2.66 1faqA27 GLN 156 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 1faqA27 GLN 156 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.62 1faqA27 LYS 157 H 0.01 -0.08 0.24 -0.55 8.42 8.03 1faqA27 LYS 157 HA 0.31 0.27 0.96 -0.75 4.32 5.11 1faqA27 LYS 157 HB2 -0.19 -0.01 0.10 -0.04 1.87 1.73 1faqA27 LYS 157 HB3 0.11 -0.09 0.19 -0.04 1.79 1.96 1faqA27 LYS 157 HG2 0.10 0.02 -0.00 -0.04 1.46 1.53 1faqA27 LYS 157 HG3 0.12 0.15 -0.15 -0.04 1.46 1.54 1faqA27 LYS 157 HD2 0.02 -0.03 -0.27 -0.04 1.69 1.37 1faqA27 LYS 157 HD3 -0.05 -0.04 -0.03 -0.04 1.68 1.52 1faqA27 LYS 157 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 1faqA27 LYS 157 HE3 0.01 0.04 -0.06 -0.04 2.99 2.94 1faqA27 PHE 158 H -0.03 0.11 0.16 -0.55 8.34 8.03 1faqA27 PHE 158 HA -2.14 0.20 0.55 -0.75 4.62 2.49 1faqA27 PHE 158 HB2 -0.64 0.06 0.16 -0.04 3.15 2.69 1faqA27 PHE 158 HB3 -0.79 0.02 0.18 -0.04 3.06 2.43 1faqA27 PHE 158 HD2 -0.17 0.04 -0.26 -0.04 7.28 6.85 1faqA27 PHE 158 HE2 -0.04 -0.01 -0.12 -0.04 7.38 7.17 1faqA27 PHE 158 HZ -0.03 0.02 -0.07 -0.04 7.32 7.19 1faqA27 LEU 159 H -0.29 0.40 -0.27 -0.55 8.37 7.67 1faqA27 LEU 159 HA -0.26 0.14 0.77 -0.75 4.35 4.25 1faqA27 LEU 159 HB2 -0.34 -0.10 -0.45 -0.04 1.64 0.70 1faqA27 LEU 159 HB3 -0.67 -0.03 -0.18 -0.04 1.64 0.73 1faqA27 LEU 159 HG -0.28 -0.04 -0.41 -0.04 1.64 0.87 1faqA27 LEU 159 HD13 0.03 -0.07 -0.22 -0.04 0.93 0.63 1faqA27 LEU 159 HD23 -0.74 0.02 -0.11 -0.04 0.89 0.02 1faqA27 LEU 160 H 0.08 0.13 -0.01 -0.55 8.37 8.02 1faqA27 LEU 160 HA 0.21 0.20 0.82 -0.75 4.35 4.82 1faqA27 LEU 160 HB2 0.18 -0.04 0.09 -0.04 1.64 1.84 1faqA27 LEU 160 HB3 0.39 0.07 -0.06 -0.04 1.64 1.99 1faqA27 LEU 160 HG 0.23 -0.07 -0.09 -0.04 1.64 1.67 1faqA27 LEU 160 HD13 0.18 0.01 -0.28 -0.04 0.93 0.79 1faqA27 LEU 160 HD23 0.26 0.02 -0.06 -0.04 0.89 1.08 1faqA27 ASN 161 H 0.13 0.14 0.08 -0.55 8.53 8.34 1faqA27 ASN 161 HA 0.03 -0.01 0.45 -0.75 4.76 4.48 1faqA27 ASN 161 HB2 -0.04 0.10 -0.04 -0.04 2.88 2.87 1faqA27 ASN 161 HB3 0.02 -0.06 0.11 -0.04 2.79 2.82 1faqA27 ASN 161 HD21 -0.01 0.05 0.00 -0.04 7.03 7.03 1faqA27 ASN 161 HD22 0.03 0.00 0.03 -0.04 7.74 7.76 1faqA27 GLY 162 H 0.01 0.12 0.25 -0.55 8.43 8.26 1faqA27 GLY 162 HA2 0.01 0.14 0.78 -0.51 4.01 4.42 1faqA27 GLY 162 HA3 0.09 -0.08 0.34 -0.51 4.01 3.85 1faqA27 PHE 163 H 0.02 0.24 0.15 -0.55 8.34 8.19 1faqA27 PHE 163 HA -0.12 0.21 0.79 -0.75 4.62 4.74 1faqA27 PHE 163 HB2 -0.42 0.11 0.10 -0.04 3.15 2.91 1faqA27 PHE 163 HB3 -0.21 -0.06 -0.07 -0.04 3.06 2.68 1faqA27 PHE 163 HD2 -0.04 -0.11 -0.42 -0.04 7.28 6.68 1faqA27 PHE 163 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.25 1faqA27 PHE 163 HZ -0.02 0.00 -0.01 -0.04 7.32 7.25 1faqA27 ARG 164 H -0.13 0.35 0.18 -0.55 8.46 8.30 1faqA27 ARG 164 HA 0.07 0.10 0.79 -0.75 4.34 4.54 1faqA27 ARG 164 HB2 0.03 0.14 0.04 -0.04 1.90 2.07 1faqA27 ARG 164 HB3 0.08 -0.09 0.05 -0.04 1.80 1.80 1faqA27 ARG 164 HG2 -0.71 -0.04 -0.20 -0.04 1.67 0.68 1faqA27 ARG 164 HG3 -0.23 -0.02 0.06 -0.04 1.67 1.44 1faqA27 ARG 164 HD2 -0.34 0.02 -0.15 -0.04 3.22 2.71 1faqA27 ARG 164 HD3 -0.14 -0.05 -0.32 -0.04 3.22 2.66 1faqA27 CYS 165 H 0.15 0.19 0.20 -0.55 8.50 8.50 1faqA27 CYS 165 HA -0.07 0.26 0.70 -0.75 4.58 4.71 1faqA27 CYS 165 HB2 -0.16 0.17 0.25 -0.04 2.97 3.18 1faqA27 CYS 165 HB3 0.07 -0.26 0.35 -0.04 2.97 3.09 1faqA27 GLN 166 H -0.04 0.22 0.10 -0.55 8.47 8.20 1faqA27 GLN 166 HA -0.01 0.17 0.53 -0.75 4.36 4.30 1faqA27 GLN 166 HB2 -0.02 0.07 0.15 -0.04 2.15 2.30 1faqA27 GLN 166 HB3 -0.05 0.03 0.03 -0.04 2.02 1.99 1faqA27 GLN 166 HG2 -0.04 -0.06 0.03 -0.04 2.40 2.29 1faqA27 GLN 166 HG3 -0.03 0.04 -0.19 -0.04 2.39 2.16 1faqA27 GLN 166 HE21 -0.02 0.02 0.02 -0.04 6.97 6.95 1faqA27 GLN 166 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 1faqA27 THR 167 H 0.01 -0.19 -0.54 -0.55 8.28 7.00 1faqA27 THR 167 HA 0.01 0.29 0.86 -0.75 4.39 4.80 1faqA27 THR 167 HB 0.01 -0.03 -0.09 -0.04 4.32 4.17 1faqA27 THR 167 HG23 -0.01 0.04 -0.01 -0.04 1.22 1.20 1faqA27 CYS 168 H 0.06 -0.24 0.02 -0.55 8.50 7.79 1faqA27 CYS 168 HA 0.06 0.31 0.86 -0.75 4.58 5.05 1faqA27 CYS 168 HB2 0.09 0.10 -0.02 -0.04 2.97 3.10 1faqA27 CYS 168 HB3 0.05 -0.01 -0.15 -0.04 2.97 2.82 1faqA27 GLY 169 H 0.11 -0.11 0.15 -0.55 8.43 8.03 1faqA27 GLY 169 HA2 0.12 0.09 0.35 -0.51 4.01 4.06 1faqA27 GLY 169 HA3 0.13 0.22 0.87 -0.51 4.01 4.71 1faqA27 TYR 170 H 0.21 0.05 0.36 -0.55 8.29 8.36 1faqA27 TYR 170 HA 0.12 0.28 0.83 -0.75 4.56 5.03 1faqA27 TYR 170 HB2 -0.05 -0.10 0.17 -0.04 3.06 3.04 1faqA27 TYR 170 HB3 0.08 -0.01 0.10 -0.04 2.98 3.11 1faqA27 TYR 170 HD2 0.28 0.03 -0.05 -0.04 7.15 7.37 1faqA27 TYR 170 HE2 0.06 0.03 -0.00 -0.04 6.85 6.89 1faqA27 LYS 171 H -0.29 0.23 0.17 -0.55 8.42 7.97 1faqA27 LYS 171 HA 0.22 0.11 0.65 -0.75 4.32 4.55 1faqA27 LYS 171 HB2 -0.19 -0.07 -0.08 -0.04 1.87 1.48 1faqA27 LYS 171 HB3 0.27 0.15 -0.26 -0.04 1.79 1.91 1faqA27 LYS 171 HG2 -0.16 -0.06 0.19 -0.04 1.46 1.39 1faqA27 LYS 171 HG3 -0.20 -0.00 -0.05 -0.04 1.46 1.16 1faqA27 LYS 171 HD2 -0.22 -0.32 0.06 -0.04 1.69 1.17 1faqA27 LYS 171 HD3 -0.03 0.08 -0.13 -0.04 1.68 1.56 1faqA27 LYS 171 HE2 -0.09 -0.06 0.11 -0.04 2.99 2.90 1faqA27 LYS 171 HE3 -0.03 0.03 0.09 -0.04 2.99 3.04 1faqA27 PHE 172 H -0.18 0.50 0.22 -0.55 8.34 8.33 1faqA27 PHE 172 HA -0.36 -0.05 0.54 -0.75 4.62 4.00 1faqA27 PHE 172 HB2 -0.07 -0.09 0.10 -0.04 3.15 3.05 1faqA27 PHE 172 HB3 -0.15 0.10 -0.28 -0.04 3.06 2.69 1faqA27 PHE 172 HD2 0.12 -0.04 -0.34 -0.04 7.28 6.97 1faqA27 PHE 172 HE2 0.14 -0.07 -0.16 -0.04 7.38 7.24 1faqA27 PHE 172 HZ -0.52 -0.11 0.00 -0.04 7.32 6.65 1faqA27 HIS 173 H -0.26 0.05 0.08 -0.55 8.41 7.74 1faqA27 HIS 173 HA 0.10 0.16 0.51 -0.75 4.63 4.64 1faqA27 HIS 173 HB2 0.09 -0.15 0.22 -0.04 3.26 3.38 1faqA27 HIS 173 HB3 0.05 0.11 0.16 -0.04 3.20 3.48 1faqA27 HIS 173 HD2 -0.05 0.02 -0.01 -0.04 6.97 6.88 1faqA27 HIS 173 HE1 -0.12 -0.01 0.13 -0.04 7.75 7.70 1faqA27 GLU 174 H 0.16 0.15 0.14 -0.55 8.60 8.50 1faqA27 GLU 174 HA 0.05 0.21 0.68 -0.75 4.29 4.48 1faqA27 GLU 174 HB2 -0.12 0.07 0.10 -0.04 2.09 2.10 1faqA27 GLU 174 HB3 -0.03 0.04 0.07 -0.04 1.99 2.03 1faqA27 GLU 174 HG2 -0.06 -0.05 0.10 -0.04 2.34 2.30 1faqA27 GLU 174 HG3 -0.39 0.02 -0.06 -0.04 2.34 1.86 1faqA27 HIS 175 H 0.16 -0.00 -0.11 -0.55 8.41 7.91 1faqA27 HIS 175 HA 0.01 0.20 0.54 -0.75 4.63 4.62 1faqA27 HIS 175 HB2 0.07 -0.11 0.02 -0.04 3.26 3.20 1faqA27 HIS 175 HB3 0.01 0.11 0.17 -0.04 3.20 3.45 1faqA27 HIS 175 HD2 -0.06 -0.06 0.02 -0.04 6.97 6.83 1faqA27 HIS 175 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.72 1faqA27 CYS 176 H 0.09 0.14 -1.03 -0.55 8.50 7.15 1faqA27 CYS 176 HA -0.17 0.20 0.52 -0.75 4.58 4.38 1faqA27 CYS 176 HB2 -0.67 0.01 0.04 -0.04 2.97 2.32 1faqA27 CYS 176 HB3 -0.11 0.07 0.01 -0.04 2.97 2.90 1faqA27 SER 177 H -0.09 0.29 -0.05 -0.55 8.46 8.06 1faqA27 SER 177 HA -0.34 0.15 0.91 -0.75 4.49 4.45 1faqA27 SER 177 HB2 -0.09 0.05 -0.03 -0.04 3.95 3.84 1faqA27 SER 177 HB3 -0.04 0.01 0.05 -0.04 3.93 3.92 1faqA27 THR 178 H -0.18 0.17 0.10 -0.55 8.28 7.82 1faqA27 THR 178 HA -0.05 0.04 0.27 -0.75 4.39 3.90 1faqA27 THR 178 HB -0.06 0.18 0.10 -0.04 4.32 4.49 1faqA27 THR 178 HG23 -0.03 -0.00 0.08 -0.04 1.22 1.23 1faqA27 LYS 179 H -0.14 -0.16 -0.68 -0.55 8.42 6.88 1faqA27 LYS 179 HA -0.04 0.21 0.73 -0.75 4.32 4.47 1faqA27 LYS 179 HB2 -0.09 -0.07 -0.33 -0.04 1.87 1.33 1faqA27 LYS 179 HB3 -0.06 0.01 -0.21 -0.04 1.79 1.49 1faqA27 LYS 179 HG2 -0.03 0.04 0.02 -0.04 1.46 1.46 1faqA27 LYS 179 HG3 -0.03 0.04 -0.18 -0.04 1.46 1.25 1faqA27 LYS 179 HD2 -0.01 0.02 -0.10 -0.04 1.69 1.56 1faqA27 LYS 179 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1faqA27 LYS 179 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.91 1faqA27 LYS 179 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 1faqA27 VAL 180 H -0.15 -0.08 -0.15 -0.55 8.24 7.31 1faqA27 VAL 180 HA -0.01 0.07 0.33 -0.75 4.13 3.78 1faqA27 VAL 180 HB -0.09 0.00 0.09 -0.04 2.12 2.08 1faqA27 VAL 180 HG13 -0.01 -0.04 -0.02 -0.04 0.97 0.87 1faqA27 VAL 180 HG23 0.19 -0.00 -0.10 -0.04 0.95 0.99 1faqA27 PRO 181 HA -0.01 0.12 0.41 -0.51 4.44 4.46 1faqA27 PRO 181 HB2 -0.01 -0.00 0.02 -0.04 2.28 2.24 1faqA27 PRO 181 HB3 -0.01 0.06 0.08 -0.04 2.02 2.12 1faqA27 PRO 181 HG2 0.01 -0.06 0.15 -0.04 2.03 2.09 1faqA27 PRO 181 HG3 0.00 0.07 0.10 -0.04 2.03 2.17 1faqA27 PRO 181 HD2 0.04 0.05 0.20 -0.04 3.68 3.92 1faqA27 PRO 181 HD3 0.00 0.23 0.22 -0.04 3.65 4.06 1faqA27 THR 182 H 0.01 0.09 0.05 -0.55 8.28 7.87 1faqA27 THR 182 HA -0.07 -0.02 0.36 -0.75 4.39 3.91 1faqA27 THR 182 HB -0.04 0.09 -0.02 -0.04 4.32 4.31 1faqA27 THR 182 HG23 -0.02 -0.00 0.04 -0.04 1.22 1.20 1faqA27 MET 183 H -0.17 0.07 0.13 -0.55 8.47 7.95 1faqA27 MET 183 HA -0.62 0.13 0.60 -0.75 4.52 3.87 1faqA27 MET 183 HB2 -0.17 0.11 0.12 -0.04 2.15 2.18 1faqA27 MET 183 HB3 -0.30 0.05 0.06 -0.04 2.03 1.80 1faqA27 MET 183 HG2 -0.12 -0.08 0.14 -0.04 2.63 2.53 1faqA27 MET 183 HG3 -0.27 -0.09 0.16 -0.04 2.56 2.32 1faqA27 MET 183 HE3 0.26 -0.03 -0.01 -0.04 2.10 2.28 1faqA27 CYS 184 H -0.86 0.00 0.04 -0.55 8.50 7.13 1faqA27 CYS 184 HA -0.32 -0.02 0.28 -0.75 4.58 3.76 1faqA27 CYS 184 HB2 -0.24 -0.12 -0.48 -0.04 2.97 2.09 1faqA27 CYS 184 HB3 -0.15 0.07 -0.13 -0.04 2.97 2.71 1faqA27 VAL 185 H -0.15 0.12 0.10 -0.55 8.24 7.76 1faqA27 VAL 185 HA -0.22 0.16 0.67 -0.75 4.13 3.99 1faqA27 VAL 185 HB -0.14 -0.03 0.20 -0.04 2.12 2.11 1faqA27 VAL 185 HG13 -0.31 -0.00 -0.06 -0.04 0.97 0.56 1faqA27 VAL 185 HG23 -0.15 0.03 -0.07 -0.04 0.95 0.72 1faqA27 ASP 186 H -0.15 0.31 -0.10 -0.55 8.40 7.91 1faqA27 ASP 186 HA -0.08 0.12 0.82 -0.75 4.63 4.73 1faqA27 ASP 186 HB2 0.01 0.08 -0.05 -0.04 2.71 2.71 1faqA27 ASP 186 HB3 -0.03 -0.06 -0.15 -0.04 2.70 2.42 1faqA27 TRP 187 H 0.11 0.08 0.04 -0.55 7.97 7.65 1faqA27 TRP 187 HA -0.01 0.11 0.21 -0.75 4.62 4.19 1faqA27 TRP 187 HB2 0.00 0.00 0.10 -0.04 3.23 3.29 1faqA27 TRP 187 HB3 -0.00 0.02 0.06 -0.04 3.23 3.27 1faqA27 TRP 187 HD1 0.01 0.01 0.03 -0.04 7.22 7.22 1faqA27 TRP 187 HE1 0.01 0.00 -0.01 -0.04 10.20 10.16 1faqA27 TRP 187 HE3 -0.00 0.02 0.01 -0.04 7.59 7.57 1faqA27 TRP 187 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.38 1faqA27 TRP 187 HZ3 -0.00 -0.00 -0.02 -0.04 7.13 7.07 1faqA27 TRP 187 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12