============================================================================= 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 -2.598 -8.637 -3.162 -99.200 -91.000 PHE 6 1.000 0.623 -4.536 3.000 -99.200 -91.000 PHE 11 1.000 5.706 4.119 -5.717 -99.200 -91.000 PHE 16 1.000 -0.321 11.387 -10.119 -99.200 -91.000 PHE 23 1.000 1.430 13.749 -3.298 -99.200 -91.000 PHE 28 1.000 4.217 0.030 4.753 -99.200 -91.000 TYR 35 0.840 -3.612 -2.695 -5.345 -99.200 -91.000 PHE 37 1.000 -1.988 0.176 0.072 -99.200 -91.000 HIS 38 0.900 -1.628 7.969 -0.116 -99.200 -91.000 HIS 40 0.900 -6.316 8.315 4.804 -99.200 -91.000 TRP 52 1.040 1.204 -16.719 3.490 -99.200 -91.000 TRP6 52 1.020 2.146 -16.443 5.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA7 LEU 136 HA 0.04 -0.02 0.12 -0.75 4.35 3.74 1faqA7 LEU 136 HB2 0.05 -0.02 0.14 -0.04 1.64 1.77 1faqA7 LEU 136 HB3 0.02 -0.01 0.07 -0.04 1.64 1.68 1faqA7 LEU 136 HG 0.03 0.03 -0.08 -0.04 1.64 1.58 1faqA7 LEU 136 HD13 0.03 -0.01 0.04 -0.04 0.93 0.96 1faqA7 LEU 136 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 1faqA7 THR 137 H 0.02 0.19 -0.02 -0.55 8.28 7.93 1faqA7 THR 137 HA 0.04 0.16 0.87 -0.75 4.39 4.70 1faqA7 THR 137 HB 0.02 0.03 0.10 -0.04 4.32 4.43 1faqA7 THR 137 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 1faqA7 THR 138 H 0.04 0.19 -0.16 -0.55 8.28 7.81 1faqA7 THR 138 HA -0.11 0.20 0.86 -0.75 4.39 4.59 1faqA7 THR 138 HB -0.03 -0.08 0.03 -0.04 4.32 4.20 1faqA7 THR 138 HG23 0.01 0.02 -0.07 -0.04 1.22 1.13 1faqA7 HIS 139 H 0.05 0.23 0.08 -0.55 8.41 8.23 1faqA7 HIS 139 HA -0.07 0.06 0.53 -0.75 4.63 4.38 1faqA7 HIS 139 HB2 -0.11 -0.03 -0.20 -0.04 3.26 2.89 1faqA7 HIS 139 HB3 -0.20 -0.13 0.10 -0.04 3.20 2.93 1faqA7 HIS 139 HD2 -0.09 -0.09 0.22 -0.04 6.97 6.97 1faqA7 HIS 139 HE1 -0.25 0.17 0.03 -0.04 7.75 7.65 1faqA7 ASN 140 H -0.18 0.17 0.19 -0.55 8.53 8.16 1faqA7 ASN 140 HA 0.02 0.29 0.57 -0.75 4.76 4.90 1faqA7 ASN 140 HB2 0.02 0.03 -0.40 -0.04 2.88 2.49 1faqA7 ASN 140 HB3 -0.02 -0.27 0.00 -0.04 2.79 2.46 1faqA7 ASN 140 HD21 0.05 -0.09 -0.04 -0.04 7.03 6.91 1faqA7 ASN 140 HD22 0.06 0.10 -0.01 -0.04 7.74 7.86 1faqA7 PHE 141 H 0.11 0.22 0.07 -0.55 8.34 8.18 1faqA7 PHE 141 HA 0.08 0.07 0.56 -0.75 4.62 4.58 1faqA7 PHE 141 HB2 0.02 -0.09 -0.12 -0.04 3.15 2.93 1faqA7 PHE 141 HB3 0.11 -0.00 0.04 -0.04 3.06 3.17 1faqA7 PHE 141 HD2 0.10 -0.07 0.00 -0.04 7.28 7.27 1faqA7 PHE 141 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 1faqA7 PHE 141 HZ 0.22 -0.03 0.06 -0.04 7.32 7.53 1faqA7 ALA 142 H 0.18 0.38 0.16 -0.55 8.40 8.58 1faqA7 ALA 142 HA 0.05 0.16 0.89 -0.75 4.34 4.68 1faqA7 ALA 142 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1faqA7 ARG 143 H -0.24 0.17 0.15 -0.55 8.46 7.98 1faqA7 ARG 143 HA -0.86 0.29 1.03 -0.75 4.34 4.05 1faqA7 ARG 143 HB2 -1.38 -0.04 0.06 -0.04 1.90 0.49 1faqA7 ARG 143 HB3 -0.38 -0.04 0.20 -0.04 1.80 1.54 1faqA7 ARG 143 HG2 -0.58 0.33 0.02 -0.04 1.67 1.40 1faqA7 ARG 143 HG3 -0.54 -0.07 -0.05 -0.04 1.67 0.97 1faqA7 ARG 143 HD2 -0.17 -0.04 -0.04 -0.04 3.22 2.93 1faqA7 ARG 143 HD3 -0.23 -0.03 -0.30 -0.04 3.22 2.62 1faqA7 LYS 144 H -0.39 0.30 0.25 -0.55 8.42 8.03 1faqA7 LYS 144 HA -0.19 0.16 0.71 -0.75 4.32 4.24 1faqA7 LYS 144 HB2 -0.16 0.03 0.04 -0.04 1.87 1.74 1faqA7 LYS 144 HB3 -0.14 0.05 -0.16 -0.04 1.79 1.50 1faqA7 LYS 144 HG2 -0.24 -0.00 -0.15 -0.04 1.46 1.03 1faqA7 LYS 144 HG3 -0.35 -0.03 -0.27 -0.04 1.46 0.77 1faqA7 LYS 144 HD2 -0.07 0.02 -0.13 -0.04 1.69 1.47 1faqA7 LYS 144 HD3 -0.06 0.00 -0.14 -0.04 1.68 1.44 1faqA7 LYS 144 HE2 0.05 -0.01 -0.13 -0.04 2.99 2.87 1faqA7 LYS 144 HE3 -0.08 -0.02 -0.22 -0.04 2.99 2.63 1faqA7 THR 145 H -0.16 0.20 0.14 -0.55 8.28 7.91 1faqA7 THR 145 HA -0.29 0.04 0.89 -0.75 4.39 4.28 1faqA7 THR 145 HB -0.08 0.05 0.09 -0.04 4.32 4.34 1faqA7 THR 145 HG23 -0.04 0.02 0.02 -0.04 1.22 1.18 1faqA7 PHE 146 H -0.18 0.03 -0.05 -0.55 8.34 7.59 1faqA7 PHE 146 HA -0.02 0.13 0.44 -0.75 4.62 4.42 1faqA7 PHE 146 HB2 -0.02 -0.01 -0.13 -0.04 3.15 2.95 1faqA7 PHE 146 HB3 -0.01 0.03 0.01 -0.04 3.06 3.05 1faqA7 PHE 146 HD2 -0.02 0.04 -0.19 -0.04 7.28 7.08 1faqA7 PHE 146 HE2 -0.03 -0.02 -0.16 -0.04 7.38 7.13 1faqA7 PHE 146 HZ -0.04 0.02 -0.09 -0.04 7.32 7.17 1faqA7 LEU 147 H 0.18 0.18 0.11 -0.55 8.37 8.29 1faqA7 LEU 147 HA 0.05 0.20 0.80 -0.75 4.35 4.65 1faqA7 LEU 147 HB2 0.03 -0.01 0.04 -0.04 1.64 1.66 1faqA7 LEU 147 HB3 0.05 0.06 -0.07 -0.04 1.64 1.64 1faqA7 LEU 147 HG 0.04 -0.03 0.04 -0.04 1.64 1.65 1faqA7 LEU 147 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 1faqA7 LEU 147 HD23 0.09 -0.00 -0.01 -0.04 0.89 0.93 1faqA7 LYS 148 H 0.01 0.14 0.08 -0.55 8.42 8.10 1faqA7 LYS 148 HA -0.00 0.01 0.39 -0.75 4.32 3.97 1faqA7 LYS 148 HB2 0.01 0.10 -0.32 -0.04 1.87 1.62 1faqA7 LYS 148 HB3 0.01 0.04 0.20 -0.04 1.79 2.00 1faqA7 LYS 148 HG2 0.01 0.03 0.02 -0.04 1.46 1.47 1faqA7 LYS 148 HG3 0.00 -0.01 0.07 -0.04 1.46 1.48 1faqA7 LYS 148 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.55 1faqA7 LYS 148 HD3 0.01 0.03 -0.11 -0.04 1.68 1.56 1faqA7 LYS 148 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1faqA7 LYS 148 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 1faqA7 LEU 149 H -0.01 0.38 0.38 -0.55 8.37 8.58 1faqA7 LEU 149 HA -0.05 0.02 0.42 -0.75 4.35 3.98 1faqA7 LEU 149 HB2 -0.05 0.13 -0.25 -0.04 1.64 1.43 1faqA7 LEU 149 HB3 -0.02 -0.02 -0.06 -0.04 1.64 1.49 1faqA7 LEU 149 HG -0.46 0.10 0.14 -0.04 1.64 1.37 1faqA7 LEU 149 HD13 -0.18 0.01 0.13 -0.04 0.93 0.85 1faqA7 LEU 149 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.75 1faqA7 ALA 150 H -0.17 0.14 0.21 -0.55 8.40 8.04 1faqA7 ALA 150 HA -0.08 0.25 0.79 -0.75 4.34 4.55 1faqA7 ALA 150 HB3 -0.23 0.02 0.04 -0.04 1.41 1.19 1faqA7 PHE 151 H 0.03 0.25 0.10 -0.55 8.34 8.17 1faqA7 PHE 151 HA 0.05 -0.03 0.56 -0.75 4.62 4.45 1faqA7 PHE 151 HB2 -0.02 -0.02 -0.09 -0.04 3.15 2.98 1faqA7 PHE 151 HB3 0.00 0.11 -0.23 -0.04 3.06 2.90 1faqA7 PHE 151 HD2 0.03 -0.04 -0.43 -0.04 7.28 6.80 1faqA7 PHE 151 HE2 0.06 -0.02 -0.09 -0.04 7.38 7.29 1faqA7 PHE 151 HZ 0.05 -0.02 -0.04 -0.04 7.32 7.27 1faqA7 CYS 152 H 0.07 0.55 -0.03 -0.55 8.50 8.55 1faqA7 CYS 152 HA -0.01 0.22 0.62 -0.75 4.58 4.66 1faqA7 CYS 152 HB2 -0.18 0.09 0.18 -0.04 2.97 3.03 1faqA7 CYS 152 HB3 0.15 -0.17 0.31 -0.04 2.97 3.22 1faqA7 ASP 153 H -0.01 0.29 0.31 -0.55 8.40 8.44 1faqA7 ASP 153 HA 0.00 0.11 0.29 -0.75 4.63 4.27 1faqA7 ASP 153 HB2 -0.10 -0.04 0.16 -0.04 2.71 2.68 1faqA7 ASP 153 HB3 -0.06 0.04 0.07 -0.04 2.70 2.72 1faqA7 ILE 154 H 0.03 -0.12 -0.50 -0.55 8.25 7.11 1faqA7 ILE 154 HA 0.01 0.20 0.64 -0.75 4.18 4.27 1faqA7 ILE 154 HB 0.07 -0.17 -0.01 -0.04 1.89 1.74 1faqA7 ILE 154 HG12 -0.01 -0.04 -0.14 -0.04 1.49 1.26 1faqA7 ILE 154 HG13 -0.06 -0.03 0.01 -0.04 1.21 1.08 1faqA7 ILE 154 HG23 0.03 -0.01 -0.00 -0.04 0.93 0.91 1faqA7 ILE 154 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.76 1faqA7 CYS 155 H 0.08 -0.05 -0.14 -0.55 8.50 7.85 1faqA7 CYS 155 HA 0.02 0.22 0.81 -0.75 4.58 4.87 1faqA7 CYS 155 HB2 0.20 -0.08 0.29 -0.04 2.97 3.33 1faqA7 CYS 155 HB3 -0.01 0.03 0.13 -0.04 2.97 3.08 1faqA7 GLN 156 H 0.06 -0.10 0.25 -0.55 8.47 8.14 1faqA7 GLN 156 HA 0.03 0.10 0.28 -0.75 4.36 4.02 1faqA7 GLN 156 HB2 -0.01 -0.08 -0.40 -0.04 2.15 1.63 1faqA7 GLN 156 HB3 0.02 -0.06 0.00 -0.04 2.02 1.93 1faqA7 GLN 156 HG2 0.01 0.12 0.24 -0.04 2.40 2.73 1faqA7 GLN 156 HG3 -0.00 -0.04 0.11 -0.04 2.39 2.42 1faqA7 GLN 156 HE21 -0.00 0.04 0.03 -0.04 6.97 7.00 1faqA7 GLN 156 HE22 -0.01 -0.04 0.03 -0.04 7.69 7.63 1faqA7 LYS 157 H 0.01 -0.14 0.25 -0.55 8.42 7.98 1faqA7 LYS 157 HA 0.19 0.27 0.94 -0.75 4.32 4.97 1faqA7 LYS 157 HB2 -0.22 -0.04 0.11 -0.04 1.87 1.69 1faqA7 LYS 157 HB3 -0.07 -0.10 0.20 -0.04 1.79 1.78 1faqA7 LYS 157 HG2 0.12 0.02 0.03 -0.04 1.46 1.58 1faqA7 LYS 157 HG3 0.05 0.10 -0.32 -0.04 1.46 1.25 1faqA7 LYS 157 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.54 1faqA7 LYS 157 HD3 0.03 0.03 -0.03 -0.04 1.68 1.67 1faqA7 LYS 157 HE2 -0.00 0.06 -0.18 -0.04 2.99 2.83 1faqA7 LYS 157 HE3 -0.06 -0.08 -0.08 -0.04 2.99 2.72 1faqA7 PHE 158 H 0.27 0.10 0.16 -0.55 8.34 8.32 1faqA7 PHE 158 HA -0.82 0.31 0.59 -0.75 4.62 3.95 1faqA7 PHE 158 HB2 -0.39 0.01 0.15 -0.04 3.15 2.87 1faqA7 PHE 158 HB3 -0.31 0.03 0.18 -0.04 3.06 2.91 1faqA7 PHE 158 HD2 -0.01 0.05 -0.29 -0.04 7.28 6.99 1faqA7 PHE 158 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.24 1faqA7 PHE 158 HZ -0.00 0.02 -0.07 -0.04 7.32 7.23 1faqA7 LEU 159 H -0.03 0.32 -0.29 -0.55 8.37 7.82 1faqA7 LEU 159 HA 0.07 0.11 0.77 -0.75 4.35 4.55 1faqA7 LEU 159 HB2 0.03 -0.12 -0.34 -0.04 1.64 1.18 1faqA7 LEU 159 HB3 0.23 0.01 -0.12 -0.04 1.64 1.71 1faqA7 LEU 159 HG 0.20 0.03 -0.30 -0.04 1.64 1.52 1faqA7 LEU 159 HD13 0.12 -0.05 -0.21 -0.04 0.93 0.75 1faqA7 LEU 159 HD23 -0.35 0.03 -0.12 -0.04 0.89 0.41 1faqA7 LEU 160 H 0.24 0.11 -0.02 -0.55 8.37 8.16 1faqA7 LEU 160 HA 0.20 0.22 0.80 -0.75 4.35 4.82 1faqA7 LEU 160 HB2 0.16 -0.04 0.09 -0.04 1.64 1.81 1faqA7 LEU 160 HB3 0.47 0.03 -0.13 -0.04 1.64 1.98 1faqA7 LEU 160 HG 0.22 -0.01 -0.30 -0.04 1.64 1.50 1faqA7 LEU 160 HD13 0.14 0.02 -0.07 -0.04 0.93 0.98 1faqA7 LEU 160 HD23 0.24 -0.03 -0.10 -0.04 0.89 0.96 1faqA7 ASN 161 H 0.03 0.14 0.09 -0.55 8.53 8.23 1faqA7 ASN 161 HA -0.22 0.11 0.51 -0.75 4.76 4.40 1faqA7 ASN 161 HB2 -0.11 0.08 -0.06 -0.04 2.88 2.75 1faqA7 ASN 161 HB3 -0.08 -0.04 0.12 -0.04 2.79 2.75 1faqA7 ASN 161 HD21 -0.04 0.06 0.01 -0.04 7.03 7.02 1faqA7 ASN 161 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 1faqA7 GLY 162 H -0.28 0.17 0.26 -0.55 8.43 8.04 1faqA7 GLY 162 HA2 0.00 0.14 0.77 -0.51 4.01 4.41 1faqA7 GLY 162 HA3 0.00 -0.06 0.33 -0.51 4.01 3.77 1faqA7 PHE 163 H -0.04 0.46 0.26 -0.55 8.34 8.47 1faqA7 PHE 163 HA -0.13 0.25 1.08 -0.75 4.62 5.07 1faqA7 PHE 163 HB2 -0.23 0.05 0.15 -0.04 3.15 3.09 1faqA7 PHE 163 HB3 -0.02 -0.02 0.00 -0.04 3.06 2.99 1faqA7 PHE 163 HD2 0.05 -0.08 -0.22 -0.04 7.28 6.99 1faqA7 PHE 163 HE2 -0.07 0.00 -0.12 -0.04 7.38 7.15 1faqA7 PHE 163 HZ -0.08 0.00 -0.05 -0.04 7.32 7.16 1faqA7 ARG 164 H -0.15 0.47 0.31 -0.55 8.46 8.54 1faqA7 ARG 164 HA -0.09 0.14 0.99 -0.75 4.34 4.63 1faqA7 ARG 164 HB2 0.12 0.08 -0.01 -0.04 1.90 2.05 1faqA7 ARG 164 HB3 0.16 -0.12 0.14 -0.04 1.80 1.94 1faqA7 ARG 164 HG2 -0.11 0.02 0.10 -0.04 1.67 1.64 1faqA7 ARG 164 HG3 -0.06 0.00 -0.11 -0.04 1.67 1.46 1faqA7 ARG 164 HD2 -0.31 -0.17 -0.27 -0.04 3.22 2.43 1faqA7 ARG 164 HD3 -0.37 -0.06 0.05 -0.04 3.22 2.80 1faqA7 CYS 165 H 0.04 0.28 0.27 -0.55 8.50 8.54 1faqA7 CYS 165 HA -0.10 0.10 0.57 -0.75 4.58 4.40 1faqA7 CYS 165 HB2 -0.35 0.22 0.16 -0.04 2.97 2.96 1faqA7 CYS 165 HB3 -0.07 -0.12 0.31 -0.04 2.97 3.05 1faqA7 GLN 166 H 0.00 0.19 0.08 -0.55 8.47 8.19 1faqA7 GLN 166 HA 0.05 0.17 0.54 -0.75 4.36 4.36 1faqA7 GLN 166 HB2 0.02 -0.00 0.05 -0.04 2.15 2.18 1faqA7 GLN 166 HB3 0.03 0.05 0.07 -0.04 2.02 2.13 1faqA7 GLN 166 HG2 0.04 0.04 0.10 -0.04 2.40 2.54 1faqA7 GLN 166 HG3 0.04 -0.00 -0.02 -0.04 2.39 2.37 1faqA7 GLN 166 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 1faqA7 GLN 166 HE22 0.02 0.01 -0.02 -0.04 7.69 7.65 1faqA7 THR 167 H 0.04 -0.21 -0.66 -0.55 8.28 6.90 1faqA7 THR 167 HA 0.06 0.28 0.80 -0.75 4.39 4.77 1faqA7 THR 167 HB 0.10 -0.13 -0.22 -0.04 4.32 4.02 1faqA7 THR 167 HG23 0.07 0.06 -0.22 -0.04 1.22 1.09 1faqA7 CYS 168 H 0.07 -0.23 0.02 -0.55 8.50 7.82 1faqA7 CYS 168 HA 0.13 0.30 0.82 -0.75 4.58 5.08 1faqA7 CYS 168 HB2 0.25 0.06 0.05 -0.04 2.97 3.29 1faqA7 CYS 168 HB3 0.33 0.16 0.02 -0.04 2.97 3.44 1faqA7 GLY 169 H 0.10 -0.03 0.05 -0.55 8.43 8.00 1faqA7 GLY 169 HA2 0.09 0.06 0.30 -0.51 4.01 3.94 1faqA7 GLY 169 HA3 0.08 0.17 0.64 -0.51 4.01 4.39 1faqA7 TYR 170 H 0.19 0.08 0.27 -0.55 8.29 8.28 1faqA7 TYR 170 HA 0.08 0.25 0.87 -0.75 4.56 5.00 1faqA7 TYR 170 HB2 -0.04 -0.12 0.19 -0.04 3.06 3.05 1faqA7 TYR 170 HB3 0.24 0.03 0.02 -0.04 2.98 3.23 1faqA7 TYR 170 HD2 0.11 -0.04 -0.22 -0.04 7.15 6.96 1faqA7 TYR 170 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.78 1faqA7 LYS 171 H 0.05 0.24 0.13 -0.55 8.42 8.28 1faqA7 LYS 171 HA 0.15 0.14 0.82 -0.75 4.32 4.68 1faqA7 LYS 171 HB2 0.37 -0.05 -0.04 -0.04 1.87 2.11 1faqA7 LYS 171 HB3 0.23 0.08 -0.15 -0.04 1.79 1.91 1faqA7 LYS 171 HG2 -0.04 -0.00 0.19 -0.04 1.46 1.57 1faqA7 LYS 171 HG3 0.01 -0.04 0.16 -0.04 1.46 1.55 1faqA7 LYS 171 HD2 -0.14 -0.15 0.06 -0.04 1.69 1.42 1faqA7 LYS 171 HD3 -0.29 0.03 -0.04 -0.04 1.68 1.33 1faqA7 LYS 171 HE2 -0.10 0.09 0.07 -0.04 2.99 3.00 1faqA7 LYS 171 HE3 -0.07 0.03 0.10 -0.04 2.99 3.01 1faqA7 PHE 172 H -0.26 0.53 0.16 -0.55 8.34 8.23 1faqA7 PHE 172 HA -0.26 -0.01 0.63 -0.75 4.62 4.23 1faqA7 PHE 172 HB2 0.02 -0.12 0.10 -0.04 3.15 3.11 1faqA7 PHE 172 HB3 0.03 0.06 -0.34 -0.04 3.06 2.77 1faqA7 PHE 172 HD2 0.22 -0.06 -0.31 -0.04 7.28 7.09 1faqA7 PHE 172 HE2 0.08 -0.09 -0.14 -0.04 7.38 7.19 1faqA7 PHE 172 HZ 0.39 -0.06 0.03 -0.04 7.32 7.64 1faqA7 HIS 173 H -0.23 0.05 0.09 -0.55 8.41 7.78 1faqA7 HIS 173 HA 0.15 0.16 0.58 -0.75 4.63 4.76 1faqA7 HIS 173 HB2 0.21 -0.18 0.23 -0.04 3.26 3.48 1faqA7 HIS 173 HB3 0.12 0.12 0.16 -0.04 3.20 3.56 1faqA7 HIS 173 HD2 0.03 0.01 -0.02 -0.04 6.97 6.94 1faqA7 HIS 173 HE1 -0.05 -0.04 0.13 -0.04 7.75 7.75 1faqA7 GLU 174 H 0.28 0.17 0.15 -0.55 8.60 8.65 1faqA7 GLU 174 HA 0.12 0.22 0.66 -0.75 4.29 4.54 1faqA7 GLU 174 HB2 0.04 0.02 0.10 -0.04 2.09 2.22 1faqA7 GLU 174 HB3 -0.10 0.03 0.03 -0.04 1.99 1.91 1faqA7 GLU 174 HG2 -0.08 0.04 0.03 -0.04 2.34 2.30 1faqA7 GLU 174 HG3 -0.07 -0.03 0.16 -0.04 2.34 2.37 1faqA7 HIS 175 H 0.33 0.03 -0.14 -0.55 8.41 8.08 1faqA7 HIS 175 HA 0.04 0.17 0.54 -0.75 4.63 4.64 1faqA7 HIS 175 HB2 0.13 -0.09 0.01 -0.04 3.26 3.28 1faqA7 HIS 175 HB3 0.05 0.10 0.17 -0.04 3.20 3.49 1faqA7 HIS 175 HD2 0.01 0.05 0.03 -0.04 6.97 7.02 1faqA7 HIS 175 HE1 -0.02 0.02 -0.00 -0.04 7.75 7.71 1faqA7 CYS 176 H 0.17 0.20 -0.96 -0.55 8.50 7.36 1faqA7 CYS 176 HA -0.11 0.15 0.60 -0.75 4.58 4.46 1faqA7 CYS 176 HB2 -0.73 0.06 0.06 -0.04 2.97 2.32 1faqA7 CYS 176 HB3 -0.08 0.08 0.01 -0.04 2.97 2.94 1faqA7 SER 177 H -0.01 0.21 -0.04 -0.55 8.46 8.07 1faqA7 SER 177 HA 0.05 0.23 0.79 -0.75 4.49 4.81 1faqA7 SER 177 HB2 0.18 -0.01 0.06 -0.04 3.95 4.14 1faqA7 SER 177 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 1faqA7 THR 178 H -0.07 -0.13 -0.12 -0.55 8.28 7.41 1faqA7 THR 178 HA -0.02 0.26 0.85 -0.75 4.39 4.72 1faqA7 THR 178 HB -0.03 0.05 -0.10 -0.04 4.32 4.20 1faqA7 THR 178 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.14 1faqA7 LYS 179 H -0.05 -0.05 0.03 -0.55 8.42 7.79 1faqA7 LYS 179 HA -0.02 0.12 0.38 -0.75 4.32 4.05 1faqA7 LYS 179 HB2 -0.01 0.06 0.06 -0.04 1.87 1.94 1faqA7 LYS 179 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.81 1faqA7 LYS 179 HG2 -0.07 -0.30 0.00 -0.04 1.46 1.05 1faqA7 LYS 179 HG3 -0.04 0.06 -0.14 -0.04 1.46 1.30 1faqA7 LYS 179 HD2 0.01 -0.08 0.02 -0.04 1.69 1.60 1faqA7 LYS 179 HD3 0.02 0.26 0.16 -0.04 1.68 2.07 1faqA7 LYS 179 HE2 0.01 0.05 0.05 -0.04 2.99 3.05 1faqA7 LYS 179 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1faqA7 VAL 180 H -0.13 -0.19 -0.65 -0.55 8.24 6.73 1faqA7 VAL 180 HA -0.04 0.06 0.23 -0.75 4.13 3.62 1faqA7 VAL 180 HB -0.36 0.07 -0.07 -0.04 2.12 1.72 1faqA7 VAL 180 HG13 -0.12 -0.07 -0.45 -0.04 0.97 0.29 1faqA7 VAL 180 HG23 -0.29 0.03 -0.21 -0.04 0.95 0.44 1faqA7 PRO 181 HA -0.01 0.04 0.40 -0.51 4.44 4.36 1faqA7 PRO 181 HB2 0.02 0.03 0.05 -0.04 2.28 2.34 1faqA7 PRO 181 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1faqA7 PRO 181 HG2 0.05 0.03 0.10 -0.04 2.03 2.18 1faqA7 PRO 181 HG3 0.09 0.03 0.08 -0.04 2.03 2.18 1faqA7 PRO 181 HD2 0.03 0.03 0.11 -0.04 3.68 3.80 1faqA7 PRO 181 HD3 0.06 0.14 0.15 -0.04 3.65 3.96 1faqA7 THR 182 H -0.01 0.14 0.14 -0.55 8.28 8.00 1faqA7 THR 182 HA -0.01 -0.05 0.35 -0.75 4.39 3.92 1faqA7 THR 182 HB -0.02 0.11 0.22 -0.04 4.32 4.60 1faqA7 THR 182 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.09 1faqA7 MET 183 H -0.00 0.06 -0.01 -0.55 8.47 7.97 1faqA7 MET 183 HA -0.02 -0.02 0.13 -0.75 4.52 3.87 1faqA7 MET 183 HB2 0.02 -0.07 0.05 -0.04 2.15 2.11 1faqA7 MET 183 HB3 0.11 0.03 -0.15 -0.04 2.03 1.98 1faqA7 MET 183 HG2 0.03 0.20 0.13 -0.04 2.63 2.95 1faqA7 MET 183 HG3 -0.00 -0.06 -0.17 -0.04 2.56 2.28 1faqA7 MET 183 HE3 -0.01 -0.02 0.03 -0.04 2.10 2.07 1faqA7 CYS 184 H -0.14 0.07 0.08 -0.55 8.50 7.96 1faqA7 CYS 184 HA 0.10 0.07 0.35 -0.75 4.58 4.34 1faqA7 CYS 184 HB2 -1.33 0.00 0.27 -0.04 2.97 1.87 1faqA7 CYS 184 HB3 -0.58 -0.06 0.25 -0.04 2.97 2.53 1faqA7 VAL 185 H 0.01 0.25 0.13 -0.55 8.24 8.08 1faqA7 VAL 185 HA -0.02 0.12 0.58 -0.75 4.13 4.06 1faqA7 VAL 185 HB -0.08 0.10 -0.00 -0.04 2.12 2.10 1faqA7 VAL 185 HG13 -0.14 -0.01 0.04 -0.04 0.97 0.82 1faqA7 VAL 185 HG23 -0.35 -0.02 -0.06 -0.04 0.95 0.49 1faqA7 ASP 186 H 0.07 0.34 -0.23 -0.55 8.40 8.03 1faqA7 ASP 186 HA 0.04 -0.05 0.22 -0.75 4.63 4.09 1faqA7 ASP 186 HB2 -0.02 0.04 0.06 -0.04 2.71 2.74 1faqA7 ASP 186 HB3 -0.05 0.02 0.03 -0.04 2.70 2.65 1faqA7 TRP 187 H -0.61 0.11 0.18 -0.55 7.97 7.11 1faqA7 TRP 187 HA 0.03 0.20 0.60 -0.75 4.62 4.70 1faqA7 TRP 187 HB2 0.02 0.02 0.08 -0.04 3.23 3.30 1faqA7 TRP 187 HB3 0.03 -0.02 0.04 -0.04 3.23 3.23 1faqA7 TRP 187 HD1 0.01 -0.00 0.04 -0.04 7.22 7.23 1faqA7 TRP 187 HE1 0.01 -0.01 0.02 -0.04 10.20 10.18 1faqA7 TRP 187 HE3 0.03 -0.02 0.01 -0.04 7.59 7.57 1faqA7 TRP 187 HZ2 0.01 -0.00 0.00 -0.04 7.44 7.41 1faqA7 TRP 187 HZ3 0.02 -0.01 -0.00 -0.04 7.13 7.10 1faqA7 TRP 187 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15