============================================================================= 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 -1.968 -5.982 -2.319 -99.200 -91.000 PHE 6 1.000 0.074 -5.046 2.192 -99.200 -91.000 PHE 11 1.000 4.924 4.112 -4.060 -99.200 -91.000 PHE 16 1.000 -0.392 10.419 -10.395 -99.200 -91.000 PHE 23 1.000 1.427 13.437 -3.874 -99.200 -91.000 PHE 28 1.000 4.303 0.377 4.920 -99.200 -91.000 TYR 35 0.840 -2.969 -1.890 -4.172 -99.200 -91.000 PHE 37 1.000 -1.684 0.504 0.819 -99.200 -91.000 HIS 38 0.900 -1.553 8.230 -0.138 -99.200 -91.000 HIS 40 0.900 -7.210 8.304 5.291 -99.200 -91.000 TRP 52 1.040 -11.348 -10.289 -14.175 -99.200 -91.000 TRP6 52 1.020 -12.032 -12.585 -14.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA16 LEU 136 HA -0.01 0.01 0.21 -0.75 4.35 3.81 1faqA16 LEU 136 HB2 -0.00 -0.05 0.07 -0.04 1.64 1.62 1faqA16 LEU 136 HB3 -0.01 0.03 -0.08 -0.04 1.64 1.54 1faqA16 LEU 136 HG -0.01 -0.01 0.05 -0.04 1.64 1.63 1faqA16 LEU 136 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 1faqA16 LEU 136 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 1faqA16 THR 137 H -0.01 0.17 0.03 -0.55 8.28 7.93 1faqA16 THR 137 HA -0.01 0.17 0.72 -0.75 4.39 4.52 1faqA16 THR 137 HB -0.01 -0.02 0.03 -0.04 4.32 4.28 1faqA16 THR 137 HG23 -0.01 0.00 -0.00 -0.04 1.22 1.17 1faqA16 THR 138 H -0.01 0.22 -0.52 -0.55 8.28 7.42 1faqA16 THR 138 HA -0.02 0.19 0.83 -0.75 4.39 4.63 1faqA16 THR 138 HB 0.02 -0.11 0.14 -0.04 4.32 4.32 1faqA16 THR 138 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.04 1faqA16 HIS 139 H 0.04 0.11 0.12 -0.55 8.41 8.14 1faqA16 HIS 139 HA -0.19 0.02 0.52 -0.75 4.63 4.22 1faqA16 HIS 139 HB2 -0.03 -0.01 0.14 -0.04 3.26 3.31 1faqA16 HIS 139 HB3 -0.28 0.09 -0.04 -0.04 3.20 2.93 1faqA16 HIS 139 HD2 0.18 0.13 -0.05 -0.04 6.97 7.19 1faqA16 HIS 139 HE1 -0.89 -0.06 -0.00 -0.04 7.75 6.75 1faqA16 ASN 140 H -0.83 0.20 0.20 -0.55 8.53 7.56 1faqA16 ASN 140 HA -0.41 0.16 0.53 -0.75 4.76 4.29 1faqA16 ASN 140 HB2 -0.14 0.10 -0.38 -0.04 2.88 2.42 1faqA16 ASN 140 HB3 -0.18 -0.30 0.07 -0.04 2.79 2.34 1faqA16 ASN 140 HD21 -0.05 -0.04 -0.06 -0.04 7.03 6.84 1faqA16 ASN 140 HD22 -0.02 0.07 -0.01 -0.04 7.74 7.75 1faqA16 PHE 141 H -0.06 0.20 0.05 -0.55 8.34 7.98 1faqA16 PHE 141 HA 0.12 0.24 0.66 -0.75 4.62 4.88 1faqA16 PHE 141 HB2 0.03 -0.01 0.10 -0.04 3.15 3.23 1faqA16 PHE 141 HB3 0.03 0.02 -0.02 -0.04 3.06 3.05 1faqA16 PHE 141 HD2 0.09 0.01 -0.12 -0.04 7.28 7.22 1faqA16 PHE 141 HE2 0.02 0.01 -0.10 -0.04 7.38 7.27 1faqA16 PHE 141 HZ 0.10 0.03 -0.08 -0.04 7.32 7.33 1faqA16 ALA 142 H 0.11 0.45 0.25 -0.55 8.40 8.66 1faqA16 ALA 142 HA 0.13 0.19 0.97 -0.75 4.34 4.88 1faqA16 ALA 142 HB3 -0.05 0.02 0.01 -0.04 1.41 1.34 1faqA16 ARG 143 H -0.26 0.15 0.12 -0.55 8.46 7.92 1faqA16 ARG 143 HA -1.15 0.44 0.70 -0.75 4.34 3.58 1faqA16 ARG 143 HB2 -0.41 0.01 0.12 -0.04 1.90 1.58 1faqA16 ARG 143 HB3 -0.97 0.00 0.13 -0.04 1.80 0.92 1faqA16 ARG 143 HG2 -0.08 -0.00 0.14 -0.04 1.67 1.69 1faqA16 ARG 143 HG3 -0.19 -0.04 0.21 -0.04 1.67 1.61 1faqA16 ARG 143 HD2 -0.10 -0.01 0.10 -0.04 3.22 3.16 1faqA16 ARG 143 HD3 -0.08 0.02 0.06 -0.04 3.22 3.17 1faqA16 LYS 144 H -0.41 0.37 0.21 -0.55 8.42 8.04 1faqA16 LYS 144 HA -0.19 0.15 0.78 -0.75 4.32 4.31 1faqA16 LYS 144 HB2 -0.20 0.04 0.04 -0.04 1.87 1.71 1faqA16 LYS 144 HB3 -0.17 0.01 -0.11 -0.04 1.79 1.49 1faqA16 LYS 144 HG2 -0.21 -0.09 -0.25 -0.04 1.46 0.87 1faqA16 LYS 144 HG3 -0.36 -0.00 -0.03 -0.04 1.46 1.03 1faqA16 LYS 144 HD2 -0.21 -0.07 -0.10 -0.04 1.69 1.27 1faqA16 LYS 144 HD3 -0.25 0.14 -0.09 -0.04 1.68 1.43 1faqA16 LYS 144 HE2 -0.12 0.01 -0.07 -0.04 2.99 2.76 1faqA16 LYS 144 HE3 -0.11 -0.04 -0.07 -0.04 2.99 2.73 1faqA16 THR 145 H -0.14 0.11 0.10 -0.55 8.28 7.80 1faqA16 THR 145 HA -0.04 -0.03 0.51 -0.75 4.39 4.07 1faqA16 THR 145 HB 0.02 0.00 0.14 -0.04 4.32 4.45 1faqA16 THR 145 HG23 -0.03 -0.01 0.02 -0.04 1.22 1.16 1faqA16 PHE 146 H 0.22 0.05 0.02 -0.55 8.34 8.08 1faqA16 PHE 146 HA -0.03 0.18 0.69 -0.75 4.62 4.71 1faqA16 PHE 146 HB2 -0.03 0.04 -0.11 -0.04 3.15 3.01 1faqA16 PHE 146 HB3 -0.02 -0.11 -0.04 -0.04 3.06 2.84 1faqA16 PHE 146 HD2 -0.04 -0.07 -0.32 -0.04 7.28 6.81 1faqA16 PHE 146 HE2 -0.08 0.07 -0.02 -0.04 7.38 7.31 1faqA16 PHE 146 HZ -0.14 -0.07 -0.11 -0.04 7.32 6.96 1faqA16 LEU 147 H 0.21 0.07 -0.00 -0.55 8.37 8.10 1faqA16 LEU 147 HA 0.04 0.12 0.33 -0.75 4.35 4.10 1faqA16 LEU 147 HB2 0.10 0.03 0.13 -0.04 1.64 1.85 1faqA16 LEU 147 HB3 0.06 -0.09 0.18 -0.04 1.64 1.75 1faqA16 LEU 147 HG 0.03 0.04 0.03 -0.04 1.64 1.70 1faqA16 LEU 147 HD13 0.05 0.02 0.03 -0.04 0.93 0.98 1faqA16 LEU 147 HD23 0.03 0.02 0.09 -0.04 0.89 0.99 1faqA16 LYS 148 H 0.04 0.11 0.12 -0.55 8.42 8.14 1faqA16 LYS 148 HA 0.02 0.07 0.38 -0.75 4.32 4.03 1faqA16 LYS 148 HB2 0.03 -0.04 0.15 -0.04 1.87 1.98 1faqA16 LYS 148 HB3 0.02 0.03 0.00 -0.04 1.79 1.80 1faqA16 LYS 148 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 1faqA16 LYS 148 HG3 0.01 0.03 0.07 -0.04 1.46 1.53 1faqA16 LYS 148 HD2 0.02 -0.05 0.08 -0.04 1.69 1.70 1faqA16 LYS 148 HD3 0.02 0.01 0.08 -0.04 1.68 1.75 1faqA16 LYS 148 HE2 0.01 0.01 0.02 -0.04 2.99 3.00 1faqA16 LYS 148 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1faqA16 LEU 149 H 0.04 0.08 -0.25 -0.55 8.37 7.69 1faqA16 LEU 149 HA -0.06 0.12 0.54 -0.75 4.35 4.20 1faqA16 LEU 149 HB2 0.00 -0.05 -0.34 -0.04 1.64 1.20 1faqA16 LEU 149 HB3 0.00 0.00 -0.09 -0.04 1.64 1.51 1faqA16 LEU 149 HG -0.06 -0.03 0.01 -0.04 1.64 1.52 1faqA16 LEU 149 HD13 -0.38 0.02 0.13 -0.04 0.93 0.67 1faqA16 LEU 149 HD23 -0.08 0.01 0.14 -0.04 0.89 0.92 1faqA16 ALA 150 H -0.26 0.20 0.19 -0.55 8.40 7.98 1faqA16 ALA 150 HA -0.04 0.23 0.79 -0.75 4.34 4.58 1faqA16 ALA 150 HB3 -0.41 0.04 0.01 -0.04 1.41 1.01 1faqA16 PHE 151 H -0.11 0.26 0.09 -0.55 8.34 8.02 1faqA16 PHE 151 HA -0.08 -0.04 0.53 -0.75 4.62 4.27 1faqA16 PHE 151 HB2 -0.03 -0.01 -0.09 -0.04 3.15 2.97 1faqA16 PHE 151 HB3 -0.03 0.09 -0.24 -0.04 3.06 2.84 1faqA16 PHE 151 HD2 0.02 -0.04 -0.36 -0.04 7.28 6.86 1faqA16 PHE 151 HE2 0.06 -0.03 -0.06 -0.04 7.38 7.31 1faqA16 PHE 151 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29 1faqA16 CYS 152 H -0.06 0.55 -0.07 -0.55 8.50 8.37 1faqA16 CYS 152 HA -0.16 0.24 0.63 -0.75 4.58 4.54 1faqA16 CYS 152 HB2 -0.25 0.09 0.14 -0.04 2.97 2.92 1faqA16 CYS 152 HB3 0.09 -0.16 0.29 -0.04 2.97 3.14 1faqA16 ASP 153 H -0.07 0.30 0.29 -0.55 8.40 8.37 1faqA16 ASP 153 HA 0.02 0.11 0.30 -0.75 4.63 4.30 1faqA16 ASP 153 HB2 -0.03 0.00 0.19 -0.04 2.71 2.83 1faqA16 ASP 153 HB3 0.02 0.03 -0.01 -0.04 2.70 2.70 1faqA16 ILE 154 H -0.01 -0.10 -0.46 -0.55 8.25 7.13 1faqA16 ILE 154 HA 0.02 0.19 0.61 -0.75 4.18 4.25 1faqA16 ILE 154 HB 0.05 -0.17 -0.02 -0.04 1.89 1.70 1faqA16 ILE 154 HG12 -0.03 -0.09 -0.10 -0.04 1.49 1.23 1faqA16 ILE 154 HG13 -0.09 -0.02 0.01 -0.04 1.21 1.07 1faqA16 ILE 154 HG23 0.03 -0.00 0.01 -0.04 0.93 0.93 1faqA16 ILE 154 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 1faqA16 CYS 155 H 0.05 -0.03 -0.19 -0.55 8.50 7.79 1faqA16 CYS 155 HA 0.00 0.23 0.84 -0.75 4.58 4.89 1faqA16 CYS 155 HB2 0.14 -0.06 0.27 -0.04 2.97 3.29 1faqA16 CYS 155 HB3 -0.03 0.02 0.12 -0.04 2.97 3.05 1faqA16 GLN 156 H 0.05 -0.02 0.24 -0.55 8.47 8.19 1faqA16 GLN 156 HA 0.04 0.09 0.31 -0.75 4.36 4.04 1faqA16 GLN 156 HB2 0.00 -0.08 -0.40 -0.04 2.15 1.62 1faqA16 GLN 156 HB3 0.03 -0.06 -0.04 -0.04 2.02 1.90 1faqA16 GLN 156 HG2 0.01 -0.09 0.10 -0.04 2.40 2.38 1faqA16 GLN 156 HG3 0.01 0.13 0.27 -0.04 2.39 2.76 1faqA16 GLN 156 HE21 0.00 -0.04 0.03 -0.04 6.97 6.92 1faqA16 GLN 156 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.63 1faqA16 LYS 157 H 0.03 -0.07 0.24 -0.55 8.42 8.06 1faqA16 LYS 157 HA 0.24 0.26 0.96 -0.75 4.32 5.02 1faqA16 LYS 157 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 1faqA16 LYS 157 HB3 0.35 -0.06 0.17 -0.04 1.79 2.21 1faqA16 LYS 157 HG2 0.16 0.01 0.00 -0.04 1.46 1.59 1faqA16 LYS 157 HG3 0.14 0.14 -0.09 -0.04 1.46 1.61 1faqA16 LYS 157 HD2 0.04 0.08 -0.15 -0.04 1.69 1.62 1faqA16 LYS 157 HD3 0.02 -0.16 -0.16 -0.04 1.68 1.34 1faqA16 LYS 157 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 1faqA16 LYS 157 HE3 0.04 0.03 -0.03 -0.04 2.99 2.99 1faqA16 PHE 158 H 0.47 0.11 0.16 -0.55 8.34 8.53 1faqA16 PHE 158 HA -0.87 0.25 0.53 -0.75 4.62 3.77 1faqA16 PHE 158 HB2 -0.51 0.05 0.13 -0.04 3.15 2.77 1faqA16 PHE 158 HB3 -0.33 0.02 0.18 -0.04 3.06 2.88 1faqA16 PHE 158 HD2 -0.09 0.03 -0.18 -0.04 7.28 7.00 1faqA16 PHE 158 HE2 -0.02 -0.00 -0.11 -0.04 7.38 7.20 1faqA16 PHE 158 HZ -0.02 0.02 -0.07 -0.04 7.32 7.20 1faqA16 LEU 159 H -0.38 0.34 -0.35 -0.55 8.37 7.42 1faqA16 LEU 159 HA -0.43 0.14 0.79 -0.75 4.35 4.10 1faqA16 LEU 159 HB2 -0.44 -0.12 -0.41 -0.04 1.64 0.63 1faqA16 LEU 159 HB3 -0.87 -0.02 -0.14 -0.04 1.64 0.57 1faqA16 LEU 159 HG -0.69 -0.06 -0.44 -0.04 1.64 0.41 1faqA16 LEU 159 HD13 -0.59 -0.06 -0.21 -0.04 0.93 0.03 1faqA16 LEU 159 HD23 -0.89 0.02 -0.11 -0.04 0.89 -0.13 1faqA16 LEU 160 H -0.13 0.12 -0.02 -0.55 8.37 7.78 1faqA16 LEU 160 HA 0.11 0.23 0.80 -0.75 4.35 4.73 1faqA16 LEU 160 HB2 0.17 -0.06 0.10 -0.04 1.64 1.81 1faqA16 LEU 160 HB3 0.40 0.04 -0.11 -0.04 1.64 1.93 1faqA16 LEU 160 HG 0.13 -0.01 -0.25 -0.04 1.64 1.46 1faqA16 LEU 160 HD13 0.13 0.04 -0.07 -0.04 0.93 0.99 1faqA16 LEU 160 HD23 -0.04 -0.03 -0.13 -0.04 0.89 0.65 1faqA16 ASN 161 H 0.14 0.14 0.07 -0.55 8.53 8.34 1faqA16 ASN 161 HA 0.13 0.09 0.34 -0.75 4.76 4.57 1faqA16 ASN 161 HB2 -0.02 0.08 -0.13 -0.04 2.88 2.77 1faqA16 ASN 161 HB3 0.04 -0.04 0.09 -0.04 2.79 2.83 1faqA16 ASN 161 HD21 0.01 0.03 0.00 -0.04 7.03 7.02 1faqA16 ASN 161 HD22 0.03 0.00 0.02 -0.04 7.74 7.75 1faqA16 GLY 162 H 0.18 0.19 0.14 -0.55 8.43 8.39 1faqA16 GLY 162 HA2 0.02 0.12 0.72 -0.51 4.01 4.36 1faqA16 GLY 162 HA3 0.09 -0.05 0.31 -0.51 4.01 3.85 1faqA16 PHE 163 H 0.01 0.27 0.18 -0.55 8.34 8.25 1faqA16 PHE 163 HA -0.13 0.24 0.72 -0.75 4.62 4.70 1faqA16 PHE 163 HB2 -0.40 0.07 -0.00 -0.04 3.15 2.77 1faqA16 PHE 163 HB3 -0.32 -0.02 -0.03 -0.04 3.06 2.64 1faqA16 PHE 163 HD2 -0.00 -0.13 -0.39 -0.04 7.28 6.71 1faqA16 PHE 163 HE2 0.01 0.03 -0.11 -0.04 7.38 7.27 1faqA16 PHE 163 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 1faqA16 ARG 164 H -0.13 0.36 0.27 -0.55 8.46 8.40 1faqA16 ARG 164 HA 0.11 0.14 0.81 -0.75 4.34 4.64 1faqA16 ARG 164 HB2 -0.03 -0.02 0.04 -0.04 1.90 1.85 1faqA16 ARG 164 HB3 0.10 0.01 0.16 -0.04 1.80 2.03 1faqA16 ARG 164 HG2 -0.80 -0.00 -0.07 -0.04 1.67 0.75 1faqA16 ARG 164 HG3 -0.30 -0.04 0.06 -0.04 1.67 1.35 1faqA16 ARG 164 HD2 -0.86 -0.04 -0.10 -0.04 3.22 2.19 1faqA16 ARG 164 HD3 -0.59 0.12 -0.14 -0.04 3.22 2.57 1faqA16 CYS 165 H 0.16 0.25 0.28 -0.55 8.50 8.64 1faqA16 CYS 165 HA -0.14 0.18 0.72 -0.75 4.58 4.58 1faqA16 CYS 165 HB2 -0.25 0.21 0.21 -0.04 2.97 3.09 1faqA16 CYS 165 HB3 0.16 -0.27 0.34 -0.04 2.97 3.16 1faqA16 GLN 166 H -0.06 0.22 0.02 -0.55 8.47 8.10 1faqA16 GLN 166 HA -0.02 0.14 0.56 -0.75 4.36 4.28 1faqA16 GLN 166 HB2 -0.03 0.06 0.15 -0.04 2.15 2.29 1faqA16 GLN 166 HB3 -0.05 0.00 0.04 -0.04 2.02 1.96 1faqA16 GLN 166 HG2 -0.05 -0.07 0.03 -0.04 2.40 2.28 1faqA16 GLN 166 HG3 -0.03 0.07 0.10 -0.04 2.39 2.49 1faqA16 GLN 166 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 1faqA16 GLN 166 HE22 -0.02 0.04 0.01 -0.04 7.69 7.68 1faqA16 THR 167 H 0.03 -0.00 -0.39 -0.55 8.28 7.36 1faqA16 THR 167 HA 0.01 0.15 0.56 -0.75 4.39 4.35 1faqA16 THR 167 HB -0.01 -0.11 -0.42 -0.04 4.32 3.74 1faqA16 THR 167 HG23 0.01 -0.04 -0.13 -0.04 1.22 1.02 1faqA16 CYS 168 H 0.06 -0.04 0.09 -0.55 8.50 8.07 1faqA16 CYS 168 HA 0.05 0.26 0.80 -0.75 4.58 4.93 1faqA16 CYS 168 HB2 0.06 0.01 0.07 -0.04 2.97 3.07 1faqA16 CYS 168 HB3 0.02 0.05 -0.01 -0.04 2.97 3.00 1faqA16 GLY 169 H 0.11 -0.08 0.15 -0.55 8.43 8.07 1faqA16 GLY 169 HA2 0.12 0.08 0.39 -0.51 4.01 4.09 1faqA16 GLY 169 HA3 0.13 0.17 0.72 -0.51 4.01 4.52 1faqA16 TYR 170 H 0.26 0.03 0.35 -0.55 8.29 8.38 1faqA16 TYR 170 HA 0.20 0.23 0.75 -0.75 4.56 4.99 1faqA16 TYR 170 HB2 0.25 -0.08 0.17 -0.04 3.06 3.36 1faqA16 TYR 170 HB3 0.19 0.01 0.09 -0.04 2.98 3.23 1faqA16 TYR 170 HD2 0.41 0.05 -0.03 -0.04 7.15 7.54 1faqA16 TYR 170 HE2 0.09 0.06 -0.01 -0.04 6.85 6.95 1faqA16 LYS 171 H -0.30 0.22 0.17 -0.55 8.42 7.95 1faqA16 LYS 171 HA 0.34 0.15 0.75 -0.75 4.32 4.80 1faqA16 LYS 171 HB2 -0.74 -0.06 -0.05 -0.04 1.87 0.98 1faqA16 LYS 171 HB3 0.18 0.10 -0.23 -0.04 1.79 1.80 1faqA16 LYS 171 HG2 -0.14 -0.05 0.26 -0.04 1.46 1.48 1faqA16 LYS 171 HG3 -0.23 -0.03 -0.06 -0.04 1.46 1.10 1faqA16 LYS 171 HD2 -0.01 0.17 0.15 -0.04 1.69 1.95 1faqA16 LYS 171 HD3 -0.10 -0.14 0.04 -0.04 1.68 1.44 1faqA16 LYS 171 HE2 0.13 0.02 -0.18 -0.04 2.99 2.92 1faqA16 LYS 171 HE3 0.05 0.02 0.10 -0.04 2.99 3.11 1faqA16 PHE 172 H -0.13 0.48 0.21 -0.55 8.34 8.34 1faqA16 PHE 172 HA -0.43 -0.06 0.54 -0.75 4.62 3.92 1faqA16 PHE 172 HB2 -0.08 -0.13 0.09 -0.04 3.15 2.99 1faqA16 PHE 172 HB3 -0.25 0.08 -0.34 -0.04 3.06 2.51 1faqA16 PHE 172 HD2 0.10 -0.12 -0.37 -0.04 7.28 6.85 1faqA16 PHE 172 HE2 0.27 -0.09 -0.20 -0.04 7.38 7.32 1faqA16 PHE 172 HZ -0.16 -0.04 -0.01 -0.04 7.32 7.06 1faqA16 HIS 173 H -0.23 0.05 0.07 -0.55 8.41 7.75 1faqA16 HIS 173 HA 0.09 0.18 0.53 -0.75 4.63 4.67 1faqA16 HIS 173 HB2 0.13 -0.17 0.22 -0.04 3.26 3.40 1faqA16 HIS 173 HB3 0.06 0.11 0.15 -0.04 3.20 3.48 1faqA16 HIS 173 HD2 -0.12 0.02 -0.03 -0.04 6.97 6.80 1faqA16 HIS 173 HE1 -0.15 -0.01 0.13 -0.04 7.75 7.67 1faqA16 GLU 174 H 0.27 0.15 0.14 -0.55 8.60 8.61 1faqA16 GLU 174 HA 0.15 0.23 0.70 -0.75 4.29 4.61 1faqA16 GLU 174 HB2 0.06 -0.01 0.12 -0.04 2.09 2.22 1faqA16 GLU 174 HB3 -0.05 0.04 0.06 -0.04 1.99 2.00 1faqA16 GLU 174 HG2 0.07 0.06 -0.01 -0.04 2.34 2.42 1faqA16 GLU 174 HG3 0.10 0.00 -0.02 -0.04 2.34 2.38 1faqA16 HIS 175 H 0.30 0.04 -0.07 -0.55 8.41 8.13 1faqA16 HIS 175 HA 0.03 0.17 0.56 -0.75 4.63 4.63 1faqA16 HIS 175 HB2 0.08 -0.08 0.03 -0.04 3.26 3.25 1faqA16 HIS 175 HB3 0.03 0.11 0.18 -0.04 3.20 3.48 1faqA16 HIS 175 HD2 -0.00 -0.09 0.02 -0.04 6.97 6.85 1faqA16 HIS 175 HE1 -0.00 0.04 0.00 -0.04 7.75 7.75 1faqA16 CYS 176 H 0.15 0.16 -1.03 -0.55 8.50 7.23 1faqA16 CYS 176 HA -0.13 0.18 0.52 -0.75 4.58 4.40 1faqA16 CYS 176 HB2 -0.52 0.07 0.01 -0.04 2.97 2.49 1faqA16 CYS 176 HB3 -0.06 0.09 -0.01 -0.04 2.97 2.94 1faqA16 SER 177 H -0.05 0.12 -0.02 -0.55 8.46 7.96 1faqA16 SER 177 HA -0.26 0.23 0.73 -0.75 4.49 4.44 1faqA16 SER 177 HB2 -0.08 0.01 0.03 -0.04 3.95 3.87 1faqA16 SER 177 HB3 -0.07 0.05 0.05 -0.04 3.93 3.92 1faqA16 THR 178 H -0.10 -0.04 0.08 -0.55 8.28 7.66 1faqA16 THR 178 HA -0.09 0.28 0.76 -0.75 4.39 4.59 1faqA16 THR 178 HB -0.08 0.01 0.01 -0.04 4.32 4.22 1faqA16 THR 178 HG23 -0.06 -0.00 -0.00 -0.04 1.22 1.12 1faqA16 LYS 179 H -0.08 -0.13 -0.14 -0.55 8.42 7.51 1faqA16 LYS 179 HA -0.03 0.08 0.26 -0.75 4.32 3.89 1faqA16 LYS 179 HB2 -0.05 -0.11 -0.07 -0.04 1.87 1.60 1faqA16 LYS 179 HB3 -0.02 0.06 -0.06 -0.04 1.79 1.73 1faqA16 LYS 179 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.33 1faqA16 LYS 179 HG3 0.02 0.06 -0.00 -0.04 1.46 1.50 1faqA16 LYS 179 HD2 0.02 0.04 0.03 -0.04 1.69 1.73 1faqA16 LYS 179 HD3 -0.00 0.03 0.05 -0.04 1.68 1.72 1faqA16 LYS 179 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1faqA16 LYS 179 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 1faqA16 VAL 180 H -0.10 -0.08 -0.96 -0.55 8.24 6.54 1faqA16 VAL 180 HA 0.02 0.00 0.28 -0.75 4.13 3.68 1faqA16 VAL 180 HB 0.02 0.06 -0.09 -0.04 2.12 2.07 1faqA16 VAL 180 HG13 0.12 -0.02 -0.16 -0.04 0.97 0.87 1faqA16 VAL 180 HG23 -0.09 -0.07 -0.12 -0.04 0.95 0.64 1faqA16 PRO 181 HA -0.00 0.11 0.47 -0.51 4.44 4.51 1faqA16 PRO 181 HB2 -0.01 -0.02 0.02 -0.04 2.28 2.23 1faqA16 PRO 181 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 1faqA16 PRO 181 HG2 0.01 -0.07 0.15 -0.04 2.03 2.08 1faqA16 PRO 181 HG3 0.01 0.04 0.12 -0.04 2.03 2.15 1faqA16 PRO 181 HD2 0.03 0.04 0.21 -0.04 3.68 3.92 1faqA16 PRO 181 HD3 0.01 0.31 0.31 -0.04 3.65 4.24 1faqA16 THR 182 H -0.01 0.08 0.08 -0.55 8.28 7.89 1faqA16 THR 182 HA -0.02 0.17 0.83 -0.75 4.39 4.62 1faqA16 THR 182 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 1faqA16 THR 182 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.13 1faqA16 MET 183 H -0.06 0.08 0.09 -0.55 8.47 8.03 1faqA16 MET 183 HA -0.27 0.09 0.45 -0.75 4.52 4.03 1faqA16 MET 183 HB2 -0.05 0.02 0.13 -0.04 2.15 2.21 1faqA16 MET 183 HB3 -0.11 0.22 0.07 -0.04 2.03 2.16 1faqA16 MET 183 HG2 -0.10 -0.20 0.16 -0.04 2.63 2.44 1faqA16 MET 183 HG3 0.03 0.09 0.06 -0.04 2.56 2.70 1faqA16 MET 183 HE3 0.06 0.02 0.01 -0.04 2.10 2.15 1faqA16 CYS 184 H -0.44 0.01 -0.00 -0.55 8.50 7.52 1faqA16 CYS 184 HA -0.30 0.17 0.59 -0.75 4.58 4.28 1faqA16 CYS 184 HB2 -0.10 -0.06 0.08 -0.04 2.97 2.85 1faqA16 CYS 184 HB3 -0.42 -0.02 0.01 -0.04 2.97 2.50 1faqA16 VAL 185 H -0.05 0.11 0.08 -0.55 8.24 7.83 1faqA16 VAL 185 HA -0.01 0.01 0.30 -0.75 4.13 3.67 1faqA16 VAL 185 HB -0.02 -0.03 -0.04 -0.04 2.12 1.99 1faqA16 VAL 185 HG13 -0.03 -0.00 -0.22 -0.04 0.97 0.68 1faqA16 VAL 185 HG23 -0.03 -0.00 0.06 -0.04 0.95 0.94 1faqA16 ASP 186 H 0.02 0.01 -0.29 -0.55 8.40 7.58 1faqA16 ASP 186 HA 0.06 0.18 0.60 -0.75 4.63 4.72 1faqA16 ASP 186 HB2 0.08 -0.03 -0.03 -0.04 2.71 2.68 1faqA16 ASP 186 HB3 0.00 0.10 -0.13 -0.04 2.70 2.63 1faqA16 TRP 187 H 0.15 0.09 -0.11 -0.55 7.97 7.55 1faqA16 TRP 187 HA -0.01 0.19 0.27 -0.75 4.62 4.32 1faqA16 TRP 187 HB2 -0.01 0.13 -0.34 -0.04 3.23 2.96 1faqA16 TRP 187 HB3 -0.00 -0.03 -0.05 -0.04 3.23 3.10 1faqA16 TRP 187 HD1 0.00 -0.02 0.00 -0.04 7.22 7.16 1faqA16 TRP 187 HE1 0.00 -0.01 0.00 -0.04 10.20 10.15 1faqA16 TRP 187 HE3 -0.01 0.20 0.11 -0.04 7.59 7.86 1faqA16 TRP 187 HZ2 -0.00 -0.02 0.00 -0.04 7.44 7.38 1faqA16 TRP 187 HZ3 -0.01 0.00 0.02 -0.04 7.13 7.11 1faqA16 TRP 187 HH2 -0.00 -0.02 0.01 -0.04 7.19 7.14