============================================================================= 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 -1.991 -5.925 -1.360 -99.200 -91.000 PHE 6 1.000 0.058 -5.804 3.022 -99.200 -91.000 PHE 11 1.000 5.840 4.268 -3.711 -99.200 -91.000 PHE 16 1.000 -1.196 11.533 -9.685 -99.200 -91.000 PHE 23 1.000 1.058 13.823 -3.588 -99.200 -91.000 PHE 28 1.000 4.318 0.680 4.564 -99.200 -91.000 TYR 35 0.840 -3.173 -1.277 -6.636 -99.200 -91.000 PHE 37 1.000 -1.823 0.312 -0.646 -99.200 -91.000 HIS 38 0.900 -1.758 8.168 -0.139 -99.200 -91.000 HIS 40 0.900 -6.235 8.257 4.832 -99.200 -91.000 TRP 52 1.040 -9.300 -6.544 -9.704 -99.200 -91.000 TRP6 52 1.020 -11.105 -4.987 -9.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA18 LEU 136 HA 0.05 -0.04 0.16 -0.75 4.35 3.77 1faqA18 LEU 136 HB2 0.08 0.02 -0.03 -0.04 1.64 1.67 1faqA18 LEU 136 HB3 0.14 -0.12 -0.00 -0.04 1.64 1.61 1faqA18 LEU 136 HG -0.01 0.01 0.03 -0.04 1.64 1.63 1faqA18 LEU 136 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.81 1faqA18 LEU 136 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 1faqA18 THR 137 H 0.09 0.09 0.00 -0.55 8.28 7.91 1faqA18 THR 137 HA 0.10 0.27 0.87 -0.75 4.39 4.87 1faqA18 THR 137 HB 0.05 -0.04 0.14 -0.04 4.32 4.42 1faqA18 THR 137 HG23 0.04 0.00 0.11 -0.04 1.22 1.33 1faqA18 THR 138 H 0.26 0.10 -0.31 -0.55 8.28 7.78 1faqA18 THR 138 HA 0.08 0.12 0.62 -0.75 4.39 4.45 1faqA18 THR 138 HB 0.14 -0.01 -0.03 -0.04 4.32 4.38 1faqA18 THR 138 HG23 0.55 0.07 -0.12 -0.04 1.22 1.68 1faqA18 HIS 139 H 0.24 0.08 0.00 -0.55 8.41 8.19 1faqA18 HIS 139 HA -0.12 0.14 0.43 -0.75 4.63 4.33 1faqA18 HIS 139 HB2 -0.11 -0.09 0.22 -0.04 3.26 3.24 1faqA18 HIS 139 HB3 -0.05 -0.27 0.17 -0.04 3.20 3.01 1faqA18 HIS 139 HD2 0.02 -0.09 -0.17 -0.04 6.97 6.68 1faqA18 HIS 139 HE1 0.49 -0.00 -0.01 -0.04 7.75 8.19 1faqA18 ASN 140 H -0.56 0.01 0.16 -0.55 8.53 7.60 1faqA18 ASN 140 HA -0.75 0.35 0.89 -0.75 4.76 4.50 1faqA18 ASN 140 HB2 -0.22 -0.02 0.01 -0.04 2.88 2.61 1faqA18 ASN 140 HB3 -0.24 -0.31 0.08 -0.04 2.79 2.28 1faqA18 ASN 140 HD21 -0.15 0.13 -0.10 -0.04 7.03 6.86 1faqA18 ASN 140 HD22 -0.06 0.04 -0.02 -0.04 7.74 7.66 1faqA18 PHE 141 H -0.19 0.24 -0.00 -0.55 8.34 7.84 1faqA18 PHE 141 HA -0.01 0.10 0.25 -0.75 4.62 4.21 1faqA18 PHE 141 HB2 0.17 0.01 -0.08 -0.04 3.15 3.21 1faqA18 PHE 141 HB3 0.14 0.05 -0.10 -0.04 3.06 3.11 1faqA18 PHE 141 HD2 0.18 0.02 -0.08 -0.04 7.28 7.37 1faqA18 PHE 141 HE2 0.23 0.05 -0.13 -0.04 7.38 7.48 1faqA18 PHE 141 HZ 0.12 -0.11 -0.24 -0.04 7.32 7.05 1faqA18 ALA 142 H 0.14 0.46 0.19 -0.55 8.40 8.65 1faqA18 ALA 142 HA 0.29 0.22 0.93 -0.75 4.34 5.03 1faqA18 ALA 142 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1faqA18 ARG 143 H -0.13 0.14 0.17 -0.55 8.46 8.09 1faqA18 ARG 143 HA -1.28 0.36 0.99 -0.75 4.34 3.66 1faqA18 ARG 143 HB2 -0.28 -0.03 -0.00 -0.04 1.90 1.55 1faqA18 ARG 143 HB3 -0.90 0.07 0.08 -0.04 1.80 1.01 1faqA18 ARG 143 HG2 0.15 0.02 0.04 -0.04 1.67 1.83 1faqA18 ARG 143 HG3 0.08 -0.04 0.10 -0.04 1.67 1.77 1faqA18 ARG 143 HD2 0.04 -0.00 0.13 -0.04 3.22 3.35 1faqA18 ARG 143 HD3 -0.09 0.00 0.24 -0.04 3.22 3.32 1faqA18 LYS 144 H -0.30 0.36 0.13 -0.55 8.42 8.06 1faqA18 LYS 144 HA -0.11 0.01 0.43 -0.75 4.32 3.90 1faqA18 LYS 144 HB2 0.00 0.04 0.03 -0.04 1.87 1.91 1faqA18 LYS 144 HB3 -0.05 0.17 -0.06 -0.04 1.79 1.81 1faqA18 LYS 144 HG2 0.04 -0.09 -0.22 -0.04 1.46 1.15 1faqA18 LYS 144 HG3 0.17 0.08 -0.23 -0.04 1.46 1.44 1faqA18 LYS 144 HD2 -0.03 -0.00 -0.30 -0.04 1.69 1.32 1faqA18 LYS 144 HD3 -0.01 -0.03 -0.16 -0.04 1.68 1.44 1faqA18 LYS 144 HE2 0.03 0.04 -0.10 -0.04 2.99 2.92 1faqA18 LYS 144 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.90 1faqA18 THR 145 H -0.10 0.11 0.12 -0.55 8.28 7.86 1faqA18 THR 145 HA -0.58 -0.03 0.58 -0.75 4.39 3.60 1faqA18 THR 145 HB -0.09 0.04 0.02 -0.04 4.32 4.25 1faqA18 THR 145 HG23 -0.18 0.03 0.09 -0.04 1.22 1.12 1faqA18 PHE 146 H -0.43 0.07 0.08 -0.55 8.34 7.50 1faqA18 PHE 146 HA -0.04 0.19 0.83 -0.75 4.62 4.85 1faqA18 PHE 146 HB2 -0.02 0.10 -0.13 -0.04 3.15 3.05 1faqA18 PHE 146 HB3 -0.04 0.02 0.02 -0.04 3.06 3.03 1faqA18 PHE 146 HD2 -0.06 0.13 -0.51 -0.04 7.28 6.80 1faqA18 PHE 146 HE2 -0.12 0.01 -0.13 -0.04 7.38 7.10 1faqA18 PHE 146 HZ -0.12 -0.13 -0.12 -0.04 7.32 6.90 1faqA18 LEU 147 H 0.13 0.11 0.10 -0.55 8.37 8.16 1faqA18 LEU 147 HA 0.04 0.05 0.63 -0.75 4.35 4.32 1faqA18 LEU 147 HB2 0.03 -0.01 0.02 -0.04 1.64 1.64 1faqA18 LEU 147 HB3 0.03 0.00 0.05 -0.04 1.64 1.68 1faqA18 LEU 147 HG 0.05 0.02 0.12 -0.04 1.64 1.78 1faqA18 LEU 147 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 1faqA18 LEU 147 HD23 0.03 0.00 0.04 -0.04 0.89 0.91 1faqA18 LYS 148 H 0.03 0.03 0.13 -0.55 8.42 8.05 1faqA18 LYS 148 HA 0.03 -0.04 0.36 -0.75 4.32 3.91 1faqA18 LYS 148 HB2 0.05 0.28 -0.04 -0.04 1.87 2.13 1faqA18 LYS 148 HB3 0.04 -0.06 0.15 -0.04 1.79 1.87 1faqA18 LYS 148 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 1faqA18 LYS 148 HG3 0.03 -0.15 -0.29 -0.04 1.46 1.01 1faqA18 LYS 148 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 1faqA18 LYS 148 HD3 0.03 0.07 -0.10 -0.04 1.68 1.64 1faqA18 LYS 148 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1faqA18 LYS 148 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98 1faqA18 LEU 149 H 0.05 0.04 0.14 -0.55 8.37 8.05 1faqA18 LEU 149 HA 0.05 0.02 0.47 -0.75 4.35 4.13 1faqA18 LEU 149 HB2 0.02 -0.04 0.15 -0.04 1.64 1.72 1faqA18 LEU 149 HB3 0.09 0.02 0.09 -0.04 1.64 1.80 1faqA18 LEU 149 HG -0.03 0.04 0.16 -0.04 1.64 1.77 1faqA18 LEU 149 HD13 -0.11 -0.01 0.04 -0.04 0.93 0.81 1faqA18 LEU 149 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 1faqA18 ALA 150 H 0.07 0.13 0.23 -0.55 8.40 8.28 1faqA18 ALA 150 HA 0.14 0.26 0.83 -0.75 4.34 4.82 1faqA18 ALA 150 HB3 0.19 0.03 -0.00 -0.04 1.41 1.59 1faqA18 PHE 151 H 0.12 0.27 0.08 -0.55 8.34 8.26 1faqA18 PHE 151 HA 0.05 -0.07 0.51 -0.75 4.62 4.35 1faqA18 PHE 151 HB2 0.02 -0.02 -0.21 -0.04 3.15 2.90 1faqA18 PHE 151 HB3 0.02 0.06 -0.25 -0.04 3.06 2.84 1faqA18 PHE 151 HD2 0.07 0.06 -0.50 -0.04 7.28 6.87 1faqA18 PHE 151 HE2 0.10 -0.02 -0.04 -0.04 7.38 7.38 1faqA18 PHE 151 HZ 0.10 -0.02 0.01 -0.04 7.32 7.37 1faqA18 CYS 152 H 0.06 0.57 -0.07 -0.55 8.50 8.51 1faqA18 CYS 152 HA 0.01 0.20 0.67 -0.75 4.58 4.71 1faqA18 CYS 152 HB2 -0.27 0.04 0.13 -0.04 2.97 2.82 1faqA18 CYS 152 HB3 0.20 -0.08 0.28 -0.04 2.97 3.33 1faqA18 ASP 153 H 0.03 0.32 0.27 -0.55 8.40 8.47 1faqA18 ASP 153 HA 0.08 0.11 0.30 -0.75 4.63 4.36 1faqA18 ASP 153 HB2 0.05 -0.02 0.16 -0.04 2.71 2.86 1faqA18 ASP 153 HB3 0.13 0.04 0.09 -0.04 2.70 2.93 1faqA18 ILE 154 H 0.17 -0.11 -0.48 -0.55 8.25 7.28 1faqA18 ILE 154 HA 0.11 0.21 0.63 -0.75 4.18 4.38 1faqA18 ILE 154 HB 0.16 -0.18 -0.00 -0.04 1.89 1.83 1faqA18 ILE 154 HG12 0.25 -0.07 -0.14 -0.04 1.49 1.49 1faqA18 ILE 154 HG13 0.10 -0.02 0.01 -0.04 1.21 1.26 1faqA18 ILE 154 HG23 0.04 0.01 -0.10 -0.04 0.93 0.84 1faqA18 ILE 154 HD13 0.01 0.03 -0.03 -0.04 0.88 0.85 1faqA18 CYS 155 H 0.16 -0.01 -0.17 -0.55 8.50 7.92 1faqA18 CYS 155 HA 0.05 0.21 0.79 -0.75 4.58 4.88 1faqA18 CYS 155 HB2 0.23 -0.04 0.27 -0.04 2.97 3.40 1faqA18 CYS 155 HB3 0.05 0.02 0.12 -0.04 2.97 3.11 1faqA18 GLN 156 H 0.13 -0.02 0.24 -0.55 8.47 8.28 1faqA18 GLN 156 HA 0.10 0.09 0.30 -0.75 4.36 4.10 1faqA18 GLN 156 HB2 0.05 -0.08 -0.41 -0.04 2.15 1.68 1faqA18 GLN 156 HB3 0.08 -0.06 -0.04 -0.04 2.02 1.96 1faqA18 GLN 156 HG2 0.05 -0.03 0.18 -0.04 2.40 2.57 1faqA18 GLN 156 HG3 0.04 0.14 0.18 -0.04 2.39 2.70 1faqA18 GLN 156 HE21 0.03 0.05 0.03 -0.04 6.97 7.03 1faqA18 GLN 156 HE22 0.03 -0.05 0.02 -0.04 7.69 7.65 1faqA18 LYS 157 H 0.12 -0.08 0.23 -0.55 8.42 8.14 1faqA18 LYS 157 HA 0.46 0.26 0.94 -0.75 4.32 5.23 1faqA18 LYS 157 HB2 0.38 -0.10 0.20 -0.04 1.87 2.30 1faqA18 LYS 157 HB3 0.20 0.05 -0.00 -0.04 1.79 1.99 1faqA18 LYS 157 HG2 -0.05 -0.05 0.07 -0.04 1.46 1.39 1faqA18 LYS 157 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.40 1faqA18 LYS 157 HD2 0.09 0.05 -0.03 -0.04 1.69 1.76 1faqA18 LYS 157 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.60 1faqA18 LYS 157 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1faqA18 LYS 157 HE3 -0.08 -0.03 -0.01 -0.04 2.99 2.83 1faqA18 PHE 158 H 0.19 0.09 0.16 -0.55 8.34 8.23 1faqA18 PHE 158 HA -1.97 0.28 0.55 -0.75 4.62 2.72 1faqA18 PHE 158 HB2 -0.53 0.07 0.15 -0.04 3.15 2.80 1faqA18 PHE 158 HB3 -0.60 -0.00 0.17 -0.04 3.06 2.58 1faqA18 PHE 158 HD2 -0.11 0.04 -0.14 -0.04 7.28 7.03 1faqA18 PHE 158 HE2 -0.02 -0.01 -0.14 -0.04 7.38 7.18 1faqA18 PHE 158 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 1faqA18 LEU 159 H -0.17 0.38 -0.35 -0.55 8.37 7.69 1faqA18 LEU 159 HA -0.28 0.13 0.76 -0.75 4.35 4.21 1faqA18 LEU 159 HB2 -0.09 -0.05 -0.51 -0.04 1.64 0.95 1faqA18 LEU 159 HB3 0.06 -0.06 -0.20 -0.04 1.64 1.39 1faqA18 LEU 159 HG 0.20 0.23 -0.25 -0.04 1.64 1.79 1faqA18 LEU 159 HD13 -0.57 -0.07 -0.10 -0.04 0.93 0.14 1faqA18 LEU 159 HD23 0.04 0.01 -0.39 -0.04 0.89 0.52 1faqA18 LEU 160 H -0.04 0.11 -0.01 -0.55 8.37 7.88 1faqA18 LEU 160 HA -0.00 0.24 0.83 -0.75 4.35 4.66 1faqA18 LEU 160 HB2 0.04 -0.06 0.12 -0.04 1.64 1.69 1faqA18 LEU 160 HB3 0.33 0.03 -0.11 -0.04 1.64 1.85 1faqA18 LEU 160 HG 0.06 -0.01 -0.31 -0.04 1.64 1.35 1faqA18 LEU 160 HD13 0.07 0.05 -0.06 -0.04 0.93 0.95 1faqA18 LEU 160 HD23 0.06 -0.03 -0.09 -0.04 0.89 0.78 1faqA18 ASN 161 H -0.18 0.13 0.10 -0.55 8.53 8.03 1faqA18 ASN 161 HA -0.84 0.05 0.40 -0.75 4.76 3.62 1faqA18 ASN 161 HB2 -0.23 0.05 -0.07 -0.04 2.88 2.59 1faqA18 ASN 161 HB3 -0.24 -0.04 0.15 -0.04 2.79 2.62 1faqA18 ASN 161 HD21 -0.08 0.05 -0.01 -0.04 7.03 6.96 1faqA18 ASN 161 HD22 -0.03 0.00 0.04 -0.04 7.74 7.71 1faqA18 GLY 162 H -0.50 0.17 0.18 -0.55 8.43 7.73 1faqA18 GLY 162 HA2 0.09 0.12 0.82 -0.51 4.01 4.53 1faqA18 GLY 162 HA3 0.15 -0.01 0.38 -0.51 4.01 4.02 1faqA18 PHE 163 H 0.28 0.42 0.27 -0.55 8.34 8.75 1faqA18 PHE 163 HA 0.09 0.40 0.94 -0.75 4.62 5.29 1faqA18 PHE 163 HB2 0.17 -0.03 -0.07 -0.04 3.15 3.18 1faqA18 PHE 163 HB3 0.12 -0.04 -0.11 -0.04 3.06 2.98 1faqA18 PHE 163 HD2 0.11 -0.14 -0.61 -0.04 7.28 6.61 1faqA18 PHE 163 HE2 0.05 -0.03 -0.12 -0.04 7.38 7.24 1faqA18 PHE 163 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.23 1faqA18 ARG 164 H 0.01 0.34 0.24 -0.55 8.46 8.50 1faqA18 ARG 164 HA -0.37 0.11 0.90 -0.75 4.34 4.22 1faqA18 ARG 164 HB2 -0.31 0.13 0.07 -0.04 1.90 1.74 1faqA18 ARG 164 HB3 -0.67 -0.09 0.16 -0.04 1.80 1.15 1faqA18 ARG 164 HG2 0.10 -0.03 0.02 -0.04 1.67 1.72 1faqA18 ARG 164 HG3 -0.10 -0.08 -0.09 -0.04 1.67 1.36 1faqA18 ARG 164 HD2 -1.05 -0.00 -0.10 -0.04 3.22 2.03 1faqA18 ARG 164 HD3 0.04 0.07 -0.18 -0.04 3.22 3.11 1faqA18 CYS 165 H -0.14 0.20 0.20 -0.55 8.50 8.22 1faqA18 CYS 165 HA -0.17 0.08 0.47 -0.75 4.58 4.21 1faqA18 CYS 165 HB2 -0.07 -0.41 0.19 -0.04 2.97 2.64 1faqA18 CYS 165 HB3 -0.36 -0.03 0.28 -0.04 2.97 2.82 1faqA18 GLN 166 H -0.09 0.19 0.09 -0.55 8.47 8.11 1faqA18 GLN 166 HA -0.06 0.20 0.56 -0.75 4.36 4.30 1faqA18 GLN 166 HB2 -0.04 0.06 0.15 -0.04 2.15 2.29 1faqA18 GLN 166 HB3 -0.04 0.04 0.03 -0.04 2.02 2.00 1faqA18 GLN 166 HG2 -0.04 -0.02 0.03 -0.04 2.40 2.33 1faqA18 GLN 166 HG3 -0.05 -0.02 -0.16 -0.04 2.39 2.11 1faqA18 GLN 166 HE21 -0.03 -0.01 -0.10 -0.04 6.97 6.79 1faqA18 GLN 166 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 1faqA18 THR 167 H -0.06 -0.19 -0.47 -0.55 8.28 7.00 1faqA18 THR 167 HA -0.02 0.30 0.90 -0.75 4.39 4.82 1faqA18 THR 167 HB -0.06 -0.04 -0.06 -0.04 4.32 4.12 1faqA18 THR 167 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10 1faqA18 CYS 168 H -0.00 -0.17 0.08 -0.55 8.50 7.86 1faqA18 CYS 168 HA 0.04 0.24 0.73 -0.75 4.58 4.83 1faqA18 CYS 168 HB2 0.10 0.14 0.09 -0.04 2.97 3.26 1faqA18 CYS 168 HB3 0.07 -0.00 0.07 -0.04 2.97 3.07 1faqA18 GLY 169 H 0.01 -0.13 -0.01 -0.55 8.43 7.76 1faqA18 GLY 169 HA2 -0.06 0.13 0.37 -0.51 4.01 3.94 1faqA18 GLY 169 HA3 -0.01 0.14 0.62 -0.51 4.01 4.25 1faqA18 TYR 170 H 0.05 -0.01 0.30 -0.55 8.29 8.07 1faqA18 TYR 170 HA -0.04 0.29 0.93 -0.75 4.56 4.99 1faqA18 TYR 170 HB2 0.12 -0.08 0.07 -0.04 3.06 3.13 1faqA18 TYR 170 HB3 0.07 0.02 0.08 -0.04 2.98 3.11 1faqA18 TYR 170 HD2 0.30 0.04 -0.04 -0.04 7.15 7.42 1faqA18 TYR 170 HE2 0.14 0.01 0.02 -0.04 6.85 6.98 1faqA18 LYS 171 H -0.32 0.23 0.25 -0.55 8.42 8.03 1faqA18 LYS 171 HA -0.46 0.15 0.73 -0.75 4.32 3.98 1faqA18 LYS 171 HB2 -0.38 -0.03 -0.04 -0.04 1.87 1.37 1faqA18 LYS 171 HB3 -0.61 0.14 -0.22 -0.04 1.79 1.05 1faqA18 LYS 171 HG2 -0.23 -0.07 0.19 -0.04 1.46 1.31 1faqA18 LYS 171 HG3 -0.17 -0.05 -0.06 -0.04 1.46 1.15 1faqA18 LYS 171 HD2 -0.34 -0.06 -0.41 -0.04 1.69 0.84 1faqA18 LYS 171 HD3 -0.32 0.04 0.04 -0.04 1.68 1.40 1faqA18 LYS 171 HE2 -0.14 -0.02 -0.00 -0.04 2.99 2.79 1faqA18 LYS 171 HE3 -0.32 -0.03 -0.09 -0.04 2.99 2.51 1faqA18 PHE 172 H -0.26 0.41 0.25 -0.55 8.34 8.18 1faqA18 PHE 172 HA -0.22 -0.06 0.42 -0.75 4.62 4.01 1faqA18 PHE 172 HB2 0.09 -0.16 0.17 -0.04 3.15 3.21 1faqA18 PHE 172 HB3 0.10 0.10 0.25 -0.04 3.06 3.47 1faqA18 PHE 172 HD2 0.31 0.03 -0.30 -0.04 7.28 7.28 1faqA18 PHE 172 HE2 0.34 -0.10 -0.10 -0.04 7.38 7.49 1faqA18 PHE 172 HZ 0.50 -0.06 -0.03 -0.04 7.32 7.70 1faqA18 HIS 173 H 0.08 0.06 0.11 -0.55 8.41 8.11 1faqA18 HIS 173 HA 0.25 0.21 0.69 -0.75 4.63 5.03 1faqA18 HIS 173 HB2 0.17 -0.13 0.13 -0.04 3.26 3.39 1faqA18 HIS 173 HB3 0.12 0.08 0.17 -0.04 3.20 3.53 1faqA18 HIS 173 HD2 -0.03 0.02 -0.03 -0.04 6.97 6.89 1faqA18 HIS 173 HE1 -0.03 -0.00 0.11 -0.04 7.75 7.79 1faqA18 GLU 174 H 0.20 0.19 0.14 -0.55 8.60 8.58 1faqA18 GLU 174 HA 0.03 0.16 0.42 -0.75 4.29 4.14 1faqA18 GLU 174 HB2 0.00 0.03 0.12 -0.04 2.09 2.21 1faqA18 GLU 174 HB3 -0.16 0.02 0.03 -0.04 1.99 1.85 1faqA18 GLU 174 HG2 -0.12 0.01 -0.00 -0.04 2.34 2.18 1faqA18 GLU 174 HG3 -0.10 0.02 0.09 -0.04 2.34 2.30 1faqA18 HIS 175 H 0.11 0.03 -0.24 -0.55 8.41 7.77 1faqA18 HIS 175 HA -0.00 0.13 0.38 -0.75 4.63 4.38 1faqA18 HIS 175 HB2 0.09 -0.11 -0.07 -0.04 3.26 3.13 1faqA18 HIS 175 HB3 0.02 0.11 -0.01 -0.04 3.20 3.28 1faqA18 HIS 175 HD2 -0.01 0.06 0.02 -0.04 6.97 6.99 1faqA18 HIS 175 HE1 -0.04 0.02 -0.00 -0.04 7.75 7.68 1faqA18 CYS 176 H 0.07 0.22 -0.92 -0.55 8.50 7.32 1faqA18 CYS 176 HA -0.18 0.25 0.69 -0.75 4.58 4.58 1faqA18 CYS 176 HB2 -0.64 0.05 0.01 -0.04 2.97 2.36 1faqA18 CYS 176 HB3 -0.29 0.07 0.03 -0.04 2.97 2.74 1faqA18 SER 177 H -0.12 0.19 -0.21 -0.55 8.46 7.77 1faqA18 SER 177 HA -0.06 0.23 0.85 -0.75 4.49 4.76 1faqA18 SER 177 HB2 -0.09 0.04 0.11 -0.04 3.95 3.96 1faqA18 SER 177 HB3 -0.21 0.04 -0.07 -0.04 3.93 3.65 1faqA18 THR 178 H -0.10 0.12 0.03 -0.55 8.28 7.79 1faqA18 THR 178 HA -0.08 0.22 0.73 -0.75 4.39 4.51 1faqA18 THR 178 HB -0.06 0.02 0.08 -0.04 4.32 4.32 1faqA18 THR 178 HG23 -0.06 0.01 0.10 -0.04 1.22 1.23 1faqA18 LYS 179 H -0.10 0.02 -0.68 -0.55 8.42 7.11 1faqA18 LYS 179 HA -0.04 0.20 0.65 -0.75 4.32 4.38 1faqA18 LYS 179 HB2 -0.05 -0.00 -0.10 -0.04 1.87 1.67 1faqA18 LYS 179 HB3 -0.03 0.02 0.11 -0.04 1.79 1.85 1faqA18 LYS 179 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 1faqA18 LYS 179 HG3 -0.02 -0.08 -0.42 -0.04 1.46 0.90 1faqA18 LYS 179 HD2 0.03 0.07 0.01 -0.04 1.69 1.76 1faqA18 LYS 179 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 1faqA18 LYS 179 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1faqA18 LYS 179 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 1faqA18 VAL 180 H -0.07 0.06 -0.25 -0.55 8.24 7.43 1faqA18 VAL 180 HA -0.09 0.12 0.46 -0.75 4.13 3.87 1faqA18 VAL 180 HB -0.02 -0.05 -0.01 -0.04 2.12 2.00 1faqA18 VAL 180 HG13 -0.28 0.07 -0.16 -0.04 0.97 0.56 1faqA18 VAL 180 HG23 -0.06 -0.08 -0.14 -0.04 0.95 0.63 1faqA18 PRO 181 HA -0.07 -0.00 0.47 -0.51 4.44 4.32 1faqA18 PRO 181 HB2 -0.14 -0.00 0.07 -0.04 2.28 2.16 1faqA18 PRO 181 HB3 -0.08 0.01 0.09 -0.04 2.02 2.00 1faqA18 PRO 181 HG2 -0.08 0.01 0.14 -0.04 2.03 2.06 1faqA18 PRO 181 HG3 -0.03 0.02 0.11 -0.04 2.03 2.09 1faqA18 PRO 181 HD2 -0.07 0.05 0.17 -0.04 3.68 3.79 1faqA18 PRO 181 HD3 -0.05 0.25 0.29 -0.04 3.65 4.11 1faqA18 THR 182 H -0.07 0.09 0.16 -0.55 8.28 7.92 1faqA18 THR 182 HA -0.06 -0.04 0.32 -0.75 4.39 3.85 1faqA18 THR 182 HB -0.12 -0.06 -0.25 -0.04 4.32 3.85 1faqA18 THR 182 HG23 -0.16 0.08 -0.03 -0.04 1.22 1.07 1faqA18 MET 183 H -0.06 0.05 0.09 -0.55 8.47 8.00 1faqA18 MET 183 HA -0.15 -0.03 0.36 -0.75 4.52 3.96 1faqA18 MET 183 HB2 -0.03 0.06 0.08 -0.04 2.15 2.22 1faqA18 MET 183 HB3 -0.01 -0.08 -0.00 -0.04 2.03 1.89 1faqA18 MET 183 HG2 0.06 -0.10 -0.14 -0.04 2.63 2.40 1faqA18 MET 183 HG3 0.03 -0.17 -0.09 -0.04 2.56 2.29 1faqA18 MET 183 HE3 0.01 -0.02 -0.07 -0.04 2.10 1.98 1faqA18 CYS 184 H -0.04 0.06 0.05 -0.55 8.50 8.02 1faqA18 CYS 184 HA 0.00 0.31 0.82 -0.75 4.58 4.95 1faqA18 CYS 184 HB2 -0.08 0.04 0.19 -0.04 2.97 3.07 1faqA18 CYS 184 HB3 -0.24 0.09 -0.00 -0.04 2.97 2.78 1faqA18 VAL 185 H 0.02 0.18 -0.45 -0.55 8.24 7.45 1faqA18 VAL 185 HA 0.10 0.17 0.61 -0.75 4.13 4.26 1faqA18 VAL 185 HB 0.03 -0.01 0.04 -0.04 2.12 2.14 1faqA18 VAL 185 HG13 0.04 0.01 0.08 -0.04 0.97 1.06 1faqA18 VAL 185 HG23 0.04 -0.01 -0.28 -0.04 0.95 0.66 1faqA18 ASP 186 H 0.15 0.15 -0.19 -0.55 8.40 7.96 1faqA18 ASP 186 HA 0.05 0.13 0.40 -0.75 4.63 4.45 1faqA18 ASP 186 HB2 -0.04 0.02 0.14 -0.04 2.71 2.79 1faqA18 ASP 186 HB3 -0.01 0.16 -0.02 -0.04 2.70 2.80 1faqA18 TRP 187 H 0.28 0.10 -0.04 -0.55 7.97 7.76 1faqA18 TRP 187 HA -0.02 0.23 0.51 -0.75 4.62 4.59 1faqA18 TRP 187 HB2 -0.00 -0.02 0.06 -0.04 3.23 3.22 1faqA18 TRP 187 HB3 -0.00 0.04 0.06 -0.04 3.23 3.28 1faqA18 TRP 187 HD1 -0.03 -0.14 -0.15 -0.04 7.22 6.85 1faqA18 TRP 187 HE1 -0.06 0.04 -0.03 -0.04 10.20 10.10 1faqA18 TRP 187 HE3 0.00 -0.02 0.02 -0.04 7.59 7.55 1faqA18 TRP 187 HZ2 -0.00 0.02 0.01 -0.04 7.44 7.43 1faqA18 TRP 187 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.09 1faqA18 TRP 187 HH2 0.01 0.01 0.01 -0.04 7.19 7.17