============================================================================= 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 -2.327 -6.529 -2.274 -99.200 -91.000 PHE 6 1.000 -0.122 -3.699 1.033 -99.200 -91.000 PHE 11 1.000 5.390 4.890 -4.873 -99.200 -91.000 PHE 16 1.000 -0.278 9.392 -10.420 -99.200 -91.000 PHE 23 1.000 1.317 13.489 -4.481 -99.200 -91.000 PHE 28 1.000 3.669 0.580 4.699 -99.200 -91.000 TYR 35 0.840 -3.618 -1.841 -5.929 -99.200 -91.000 PHE 37 1.000 -3.200 0.040 -1.302 -99.200 -91.000 HIS 38 0.900 -1.820 8.620 0.099 -99.200 -91.000 HIS 40 0.900 -8.395 7.022 6.442 -99.200 -91.000 TRP 52 1.040 -9.404 -15.799 -11.117 -99.200 -91.000 TRP6 52 1.020 -11.666 -15.049 -11.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA2 LEU 136 HA -0.01 0.03 0.18 -0.75 4.35 3.80 1faqA2 LEU 136 HB2 0.01 -0.04 0.08 -0.04 1.64 1.64 1faqA2 LEU 136 HB3 -0.00 -0.03 -0.05 -0.04 1.64 1.51 1faqA2 LEU 136 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 1faqA2 LEU 136 HD13 0.03 0.03 0.01 -0.04 0.93 0.96 1faqA2 LEU 136 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1faqA2 THR 137 H -0.01 0.20 0.09 -0.55 8.28 8.00 1faqA2 THR 137 HA -0.04 0.09 0.82 -0.75 4.39 4.51 1faqA2 THR 137 HB -0.01 0.03 -0.13 -0.04 4.32 4.17 1faqA2 THR 137 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 1faqA2 THR 138 H -0.03 0.09 -0.05 -0.55 8.28 7.75 1faqA2 THR 138 HA -0.00 0.07 0.41 -0.75 4.39 4.12 1faqA2 THR 138 HB -0.01 0.17 0.18 -0.04 4.32 4.61 1faqA2 THR 138 HG23 -0.04 0.02 -0.33 -0.04 1.22 0.83 1faqA2 HIS 139 H -0.02 0.10 0.09 -0.55 8.41 8.03 1faqA2 HIS 139 HA -0.17 -0.07 0.39 -0.75 4.63 4.03 1faqA2 HIS 139 HB2 -0.10 -0.03 -0.44 -0.04 3.26 2.65 1faqA2 HIS 139 HB3 -0.40 0.09 0.10 -0.04 3.20 2.95 1faqA2 HIS 139 HD2 0.15 0.08 -0.03 -0.04 6.97 7.13 1faqA2 HIS 139 HE1 -0.16 0.01 -0.04 -0.04 7.75 7.51 1faqA2 ASN 140 H -0.78 0.19 0.19 -0.55 8.53 7.59 1faqA2 ASN 140 HA -0.19 0.21 0.57 -0.75 4.76 4.60 1faqA2 ASN 140 HB2 -0.10 -0.02 -0.31 -0.04 2.88 2.41 1faqA2 ASN 140 HB3 -0.12 -0.30 0.08 -0.04 2.79 2.40 1faqA2 ASN 140 HD21 -0.04 0.29 0.13 -0.04 7.03 7.37 1faqA2 ASN 140 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1faqA2 PHE 141 H 0.02 0.26 0.06 -0.55 8.34 8.13 1faqA2 PHE 141 HA 0.14 0.13 0.49 -0.75 4.62 4.62 1faqA2 PHE 141 HB2 0.00 0.02 0.01 -0.04 3.15 3.14 1faqA2 PHE 141 HB3 0.16 0.02 -0.11 -0.04 3.06 3.09 1faqA2 PHE 141 HD2 0.04 -0.01 -0.22 -0.04 7.28 7.05 1faqA2 PHE 141 HE2 0.07 -0.01 -0.07 -0.04 7.38 7.34 1faqA2 PHE 141 HZ -0.12 0.09 -0.01 -0.04 7.32 7.24 1faqA2 ALA 142 H 0.28 0.33 0.19 -0.55 8.40 8.65 1faqA2 ALA 142 HA 0.17 0.19 0.96 -0.75 4.34 4.92 1faqA2 ALA 142 HB3 0.02 -0.00 0.04 -0.04 1.41 1.42 1faqA2 ARG 143 H -0.07 0.16 0.10 -0.55 8.46 8.10 1faqA2 ARG 143 HA -1.01 0.38 0.69 -0.75 4.34 3.64 1faqA2 ARG 143 HB2 -0.73 -0.03 0.08 -0.04 1.90 1.18 1faqA2 ARG 143 HB3 -0.22 -0.04 0.24 -0.04 1.80 1.74 1faqA2 ARG 143 HG2 -0.37 0.07 -0.08 -0.04 1.67 1.25 1faqA2 ARG 143 HG3 -0.66 0.01 -0.02 -0.04 1.67 0.96 1faqA2 ARG 143 HD2 -0.05 -0.03 0.04 -0.04 3.22 3.14 1faqA2 ARG 143 HD3 -0.11 -0.03 0.06 -0.04 3.22 3.10 1faqA2 LYS 144 H -0.31 0.44 0.08 -0.55 8.42 8.07 1faqA2 LYS 144 HA -0.19 0.20 0.80 -0.75 4.32 4.38 1faqA2 LYS 144 HB2 -0.14 -0.06 0.15 -0.04 1.87 1.78 1faqA2 LYS 144 HB3 -0.12 0.01 -0.16 -0.04 1.79 1.48 1faqA2 LYS 144 HG2 -0.16 -0.01 -0.15 -0.04 1.46 1.10 1faqA2 LYS 144 HG3 -0.26 0.02 -0.29 -0.04 1.46 0.89 1faqA2 LYS 144 HD2 -0.07 -0.02 -0.07 -0.04 1.69 1.50 1faqA2 LYS 144 HD3 -0.07 -0.03 -0.07 -0.04 1.68 1.47 1faqA2 LYS 144 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1faqA2 LYS 144 HE3 -0.12 0.17 0.00 -0.04 2.99 3.00 1faqA2 THR 145 H -0.19 0.18 0.15 -0.55 8.28 7.88 1faqA2 THR 145 HA -0.53 0.03 1.03 -0.75 4.39 4.15 1faqA2 THR 145 HB -0.13 0.03 0.02 -0.04 4.32 4.20 1faqA2 THR 145 HG23 -0.08 0.01 -0.01 -0.04 1.22 1.10 1faqA2 PHE 146 H -0.34 0.02 0.19 -0.55 8.34 7.66 1faqA2 PHE 146 HA -0.02 0.09 0.63 -0.75 4.62 4.56 1faqA2 PHE 146 HB2 -0.03 0.38 0.05 -0.04 3.15 3.51 1faqA2 PHE 146 HB3 -0.02 -0.04 -0.01 -0.04 3.06 2.95 1faqA2 PHE 146 HD2 -0.03 0.04 0.06 -0.04 7.28 7.31 1faqA2 PHE 146 HE2 -0.06 0.02 -0.27 -0.04 7.38 7.04 1faqA2 PHE 146 HZ -0.08 -0.08 -0.17 -0.04 7.32 6.95 1faqA2 LEU 147 H 0.10 0.12 0.16 -0.55 8.37 8.21 1faqA2 LEU 147 HA 0.04 0.08 0.41 -0.75 4.35 4.12 1faqA2 LEU 147 HB2 0.03 0.02 0.06 -0.04 1.64 1.71 1faqA2 LEU 147 HB3 0.03 0.01 0.12 -0.04 1.64 1.76 1faqA2 LEU 147 HG 0.06 -0.14 0.07 -0.04 1.64 1.59 1faqA2 LEU 147 HD13 0.03 0.01 -0.05 -0.04 0.93 0.87 1faqA2 LEU 147 HD23 0.05 0.01 0.07 -0.04 0.89 0.98 1faqA2 LYS 148 H 0.11 -0.06 -0.30 -0.55 8.42 7.61 1faqA2 LYS 148 HA 0.03 0.23 0.81 -0.75 4.32 4.63 1faqA2 LYS 148 HB2 0.03 -0.01 0.00 -0.04 1.87 1.85 1faqA2 LYS 148 HB3 0.01 -0.08 0.17 -0.04 1.79 1.84 1faqA2 LYS 148 HG2 0.02 0.13 -0.12 -0.04 1.46 1.45 1faqA2 LYS 148 HG3 0.03 -0.05 -0.16 -0.04 1.46 1.23 1faqA2 LYS 148 HD2 0.01 -0.01 0.03 -0.04 1.69 1.69 1faqA2 LYS 148 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1faqA2 LYS 148 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1faqA2 LYS 148 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1faqA2 LEU 149 H -0.02 0.11 0.12 -0.55 8.37 8.04 1faqA2 LEU 149 HA -0.07 0.08 0.60 -0.75 4.35 4.20 1faqA2 LEU 149 HB2 -0.06 -0.02 0.14 -0.04 1.64 1.66 1faqA2 LEU 149 HB3 -0.14 0.04 0.04 -0.04 1.64 1.53 1faqA2 LEU 149 HG -0.28 0.00 0.11 -0.04 1.64 1.44 1faqA2 LEU 149 HD13 -0.08 0.00 -0.00 -0.04 0.93 0.81 1faqA2 LEU 149 HD23 -0.15 0.00 0.02 -0.04 0.89 0.72 1faqA2 ALA 150 H -0.36 0.13 0.22 -0.55 8.40 7.84 1faqA2 ALA 150 HA -0.43 0.26 0.82 -0.75 4.34 4.24 1faqA2 ALA 150 HB3 -1.62 0.03 0.07 -0.04 1.41 -0.15 1faqA2 PHE 151 H -0.33 0.23 0.03 -0.55 8.34 7.72 1faqA2 PHE 151 HA -0.10 -0.04 0.55 -0.75 4.62 4.28 1faqA2 PHE 151 HB2 -0.14 -0.00 -0.11 -0.04 3.15 2.85 1faqA2 PHE 151 HB3 -0.08 0.11 -0.28 -0.04 3.06 2.78 1faqA2 PHE 151 HD2 -0.04 -0.05 -0.40 -0.04 7.28 6.74 1faqA2 PHE 151 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.26 1faqA2 PHE 151 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 1faqA2 CYS 152 H -0.09 0.43 -0.13 -0.55 8.50 8.17 1faqA2 CYS 152 HA -0.16 0.07 0.35 -0.75 4.58 4.09 1faqA2 CYS 152 HB2 -0.69 0.05 0.07 -0.04 2.97 2.36 1faqA2 CYS 152 HB3 -0.06 -0.03 0.23 -0.04 2.97 3.07 1faqA2 ASP 153 H -0.03 0.31 0.34 -0.55 8.40 8.47 1faqA2 ASP 153 HA 0.04 0.12 0.33 -0.75 4.63 4.37 1faqA2 ASP 153 HB2 0.29 -0.02 0.23 -0.04 2.71 3.18 1faqA2 ASP 153 HB3 0.29 0.05 0.14 -0.04 2.70 3.15 1faqA2 ILE 154 H 0.19 -0.15 -0.46 -0.55 8.25 7.28 1faqA2 ILE 154 HA 0.14 0.27 0.80 -0.75 4.18 4.64 1faqA2 ILE 154 HB 0.17 -0.21 0.01 -0.04 1.89 1.81 1faqA2 ILE 154 HG12 0.56 -0.11 -0.08 -0.04 1.49 1.82 1faqA2 ILE 154 HG13 -0.02 -0.01 0.16 -0.04 1.21 1.30 1faqA2 ILE 154 HG23 0.07 0.05 -0.06 -0.04 0.93 0.95 1faqA2 ILE 154 HD13 0.10 0.05 0.02 -0.04 0.88 1.00 1faqA2 CYS 155 H 0.09 -0.07 -0.17 -0.55 8.50 7.81 1faqA2 CYS 155 HA 0.08 0.21 0.77 -0.75 4.58 4.88 1faqA2 CYS 155 HB2 0.14 -0.04 0.24 -0.04 2.97 3.26 1faqA2 CYS 155 HB3 0.12 -0.00 0.16 -0.04 2.97 3.21 1faqA2 GLN 156 H 0.10 -0.02 0.21 -0.55 8.47 8.22 1faqA2 GLN 156 HA 0.06 0.10 0.30 -0.75 4.36 4.07 1faqA2 GLN 156 HB2 0.06 -0.09 -0.40 -0.04 2.15 1.68 1faqA2 GLN 156 HB3 0.07 -0.05 -0.06 -0.04 2.02 1.94 1faqA2 GLN 156 HG2 0.04 -0.02 0.19 -0.04 2.40 2.56 1faqA2 GLN 156 HG3 0.04 0.14 0.15 -0.04 2.39 2.69 1faqA2 GLN 156 HE21 0.03 0.03 0.01 -0.04 6.97 6.99 1faqA2 GLN 156 HE22 0.02 -0.04 0.00 -0.04 7.69 7.64 1faqA2 LYS 157 H 0.13 -0.06 0.22 -0.55 8.42 8.16 1faqA2 LYS 157 HA 0.32 0.27 0.95 -0.75 4.32 5.11 1faqA2 LYS 157 HB2 0.48 -0.07 0.18 -0.04 1.87 2.42 1faqA2 LYS 157 HB3 0.21 0.05 -0.01 -0.04 1.79 2.00 1faqA2 LYS 157 HG2 0.10 -0.07 0.07 -0.04 1.46 1.51 1faqA2 LYS 157 HG3 0.25 0.04 -0.01 -0.04 1.46 1.69 1faqA2 LYS 157 HD2 0.13 0.03 -0.04 -0.04 1.69 1.77 1faqA2 LYS 157 HD3 0.09 -0.05 0.02 -0.04 1.68 1.69 1faqA2 LYS 157 HE2 0.07 0.00 -0.00 -0.04 2.99 3.02 1faqA2 LYS 157 HE3 0.20 0.01 -0.00 -0.04 2.99 3.15 1faqA2 PHE 158 H 0.58 0.11 0.16 -0.55 8.34 8.64 1faqA2 PHE 158 HA -0.83 0.34 0.55 -0.75 4.62 3.92 1faqA2 PHE 158 HB2 -0.48 0.02 0.09 -0.04 3.15 2.74 1faqA2 PHE 158 HB3 -0.30 0.02 0.16 -0.04 3.06 2.90 1faqA2 PHE 158 HD2 -0.03 -0.04 -0.11 -0.04 7.28 7.06 1faqA2 PHE 158 HE2 0.01 0.02 -0.08 -0.04 7.38 7.28 1faqA2 PHE 158 HZ -0.00 0.03 -0.05 -0.04 7.32 7.25 1faqA2 LEU 159 H -0.37 0.26 -0.35 -0.55 8.37 7.36 1faqA2 LEU 159 HA -0.17 0.20 0.82 -0.75 4.35 4.45 1faqA2 LEU 159 HB2 -0.29 -0.02 -0.18 -0.04 1.64 1.11 1faqA2 LEU 159 HB3 -0.24 -0.07 -0.19 -0.04 1.64 1.10 1faqA2 LEU 159 HG 0.40 -0.03 -0.34 -0.04 1.64 1.63 1faqA2 LEU 159 HD13 0.18 0.03 -0.26 -0.04 0.93 0.84 1faqA2 LEU 159 HD23 -0.14 -0.04 -0.34 -0.04 0.89 0.33 1faqA2 LEU 160 H 0.01 0.22 0.02 -0.55 8.37 8.07 1faqA2 LEU 160 HA 0.28 0.13 0.95 -0.75 4.35 4.96 1faqA2 LEU 160 HB2 0.17 0.06 -0.02 -0.04 1.64 1.81 1faqA2 LEU 160 HB3 0.36 -0.01 -0.13 -0.04 1.64 1.82 1faqA2 LEU 160 HG 0.04 -0.07 0.15 -0.04 1.64 1.72 1faqA2 LEU 160 HD13 0.06 0.03 -0.14 -0.04 0.93 0.84 1faqA2 LEU 160 HD23 0.19 0.01 -0.04 -0.04 0.89 1.01 1faqA2 ASN 161 H 0.02 0.05 0.16 -0.55 8.53 8.22 1faqA2 ASN 161 HA -0.27 0.14 0.37 -0.75 4.76 4.24 1faqA2 ASN 161 HB2 -0.05 -0.07 -0.06 -0.04 2.88 2.66 1faqA2 ASN 161 HB3 -0.04 0.10 0.01 -0.04 2.79 2.83 1faqA2 ASN 161 HD21 -0.08 -0.01 0.08 -0.04 7.03 6.98 1faqA2 ASN 161 HD22 -0.12 0.02 -0.08 -0.04 7.74 7.52 1faqA2 GLY 162 H -0.25 -0.06 -0.16 -0.55 8.43 7.41 1faqA2 GLY 162 HA2 -0.06 0.26 0.89 -0.51 4.01 4.59 1faqA2 GLY 162 HA3 0.07 -0.12 0.26 -0.51 4.01 3.71 1faqA2 PHE 163 H 0.20 0.30 0.25 -0.55 8.34 8.54 1faqA2 PHE 163 HA 0.04 0.45 0.95 -0.75 4.62 5.31 1faqA2 PHE 163 HB2 0.00 0.10 0.18 -0.04 3.15 3.39 1faqA2 PHE 163 HB3 0.07 -0.06 -0.04 -0.04 3.06 2.98 1faqA2 PHE 163 HD2 0.07 -0.03 -0.33 -0.04 7.28 6.95 1faqA2 PHE 163 HE2 0.02 0.01 -0.10 -0.04 7.38 7.27 1faqA2 PHE 163 HZ 0.01 0.00 -0.04 -0.04 7.32 7.25 1faqA2 ARG 164 H 0.11 0.41 0.26 -0.55 8.46 8.68 1faqA2 ARG 164 HA 0.19 0.18 0.91 -0.75 4.34 4.86 1faqA2 ARG 164 HB2 0.16 0.01 -0.04 -0.04 1.90 1.99 1faqA2 ARG 164 HB3 0.36 0.02 0.15 -0.04 1.80 2.29 1faqA2 ARG 164 HG2 -0.26 -0.04 -0.14 -0.04 1.67 1.18 1faqA2 ARG 164 HG3 -0.04 -0.01 0.12 -0.04 1.67 1.69 1faqA2 ARG 164 HD2 0.23 -0.02 -0.14 -0.04 3.22 3.25 1faqA2 ARG 164 HD3 -0.20 0.01 -0.19 -0.04 3.22 2.79 1faqA2 CYS 165 H 0.10 0.18 0.19 -0.55 8.50 8.42 1faqA2 CYS 165 HA -0.11 0.15 0.59 -0.75 4.58 4.46 1faqA2 CYS 165 HB2 -0.53 0.27 0.26 -0.04 2.97 2.92 1faqA2 CYS 165 HB3 -0.01 -0.17 0.28 -0.04 2.97 3.04 1faqA2 GLN 166 H -0.02 0.22 0.09 -0.55 8.47 8.22 1faqA2 GLN 166 HA 0.03 0.18 0.56 -0.75 4.36 4.37 1faqA2 GLN 166 HB2 0.01 -0.00 0.08 -0.04 2.15 2.19 1faqA2 GLN 166 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 1faqA2 GLN 166 HG2 0.02 0.03 0.06 -0.04 2.40 2.47 1faqA2 GLN 166 HG3 0.03 0.02 0.04 -0.04 2.39 2.44 1faqA2 GLN 166 HE21 0.02 0.01 -0.03 -0.04 6.97 6.92 1faqA2 GLN 166 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 1faqA2 THR 167 H 0.02 -0.17 -0.46 -0.55 8.28 7.12 1faqA2 THR 167 HA 0.02 0.30 0.89 -0.75 4.39 4.85 1faqA2 THR 167 HB 0.03 0.02 -0.08 -0.04 4.32 4.25 1faqA2 THR 167 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 1faqA2 CYS 168 H 0.08 -0.18 0.03 -0.55 8.50 7.88 1faqA2 CYS 168 HA 0.08 0.28 0.85 -0.75 4.58 5.03 1faqA2 CYS 168 HB2 0.23 0.11 0.02 -0.04 2.97 3.29 1faqA2 CYS 168 HB3 0.13 -0.05 -0.01 -0.04 2.97 2.99 1faqA2 GLY 169 H 0.07 -0.06 0.00 -0.55 8.43 7.90 1faqA2 GLY 169 HA2 0.04 0.09 0.39 -0.51 4.01 4.02 1faqA2 GLY 169 HA3 0.01 0.13 0.57 -0.51 4.01 4.21 1faqA2 TYR 170 H 0.11 0.06 0.31 -0.55 8.29 8.21 1faqA2 TYR 170 HA -0.13 0.31 0.95 -0.75 4.56 4.93 1faqA2 TYR 170 HB2 -0.05 -0.14 0.08 -0.04 3.06 2.91 1faqA2 TYR 170 HB3 -0.34 0.04 0.08 -0.04 2.98 2.72 1faqA2 TYR 170 HD2 -0.43 -0.09 -0.03 -0.04 7.15 6.57 1faqA2 TYR 170 HE2 0.18 0.00 0.00 -0.04 6.85 7.00 1faqA2 LYS 171 H -0.44 0.28 0.27 -0.55 8.42 7.98 1faqA2 LYS 171 HA 0.01 0.29 0.65 -0.75 4.32 4.51 1faqA2 LYS 171 HB2 0.17 -0.09 -0.10 -0.04 1.87 1.81 1faqA2 LYS 171 HB3 0.12 0.12 -0.17 -0.04 1.79 1.81 1faqA2 LYS 171 HG2 -0.25 -0.10 0.18 -0.04 1.46 1.25 1faqA2 LYS 171 HG3 -0.19 -0.13 -0.50 -0.04 1.46 0.60 1faqA2 LYS 171 HD2 -0.21 0.09 0.06 -0.04 1.69 1.59 1faqA2 LYS 171 HD3 -0.37 -0.04 -0.13 -0.04 1.68 1.10 1faqA2 LYS 171 HE2 -0.15 0.04 -0.55 -0.04 2.99 2.28 1faqA2 LYS 171 HE3 -0.35 -0.13 0.03 -0.04 2.99 2.50 1faqA2 PHE 172 H 0.12 0.27 0.22 -0.55 8.34 8.40 1faqA2 PHE 172 HA -0.08 -0.02 0.76 -0.75 4.62 4.53 1faqA2 PHE 172 HB2 -0.09 0.05 -0.05 -0.04 3.15 3.01 1faqA2 PHE 172 HB3 -0.07 -0.17 -0.60 -0.04 3.06 2.17 1faqA2 PHE 172 HD2 -0.18 -0.16 0.07 -0.04 7.28 6.96 1faqA2 PHE 172 HE2 0.27 -0.03 0.02 -0.04 7.38 7.59 1faqA2 PHE 172 HZ -0.37 0.08 0.03 -0.04 7.32 7.03 1faqA2 HIS 173 H 0.02 0.04 0.06 -0.55 8.41 7.99 1faqA2 HIS 173 HA 0.10 0.20 0.57 -0.75 4.63 4.75 1faqA2 HIS 173 HB2 0.07 -0.11 0.23 -0.04 3.26 3.41 1faqA2 HIS 173 HB3 0.04 0.10 0.21 -0.04 3.20 3.51 1faqA2 HIS 173 HD2 -0.02 0.10 -0.04 -0.04 6.97 6.97 1faqA2 HIS 173 HE1 -0.12 0.06 0.09 -0.04 7.75 7.73 1faqA2 GLU 174 H 0.22 0.07 0.16 -0.55 8.60 8.51 1faqA2 GLU 174 HA 0.07 0.28 0.80 -0.75 4.29 4.68 1faqA2 GLU 174 HB2 0.19 -0.08 0.19 -0.04 2.09 2.35 1faqA2 GLU 174 HB3 0.09 0.10 0.04 -0.04 1.99 2.18 1faqA2 GLU 174 HG2 0.09 0.09 -0.02 -0.04 2.34 2.45 1faqA2 GLU 174 HG3 0.10 -0.08 -0.04 -0.04 2.34 2.28 1faqA2 HIS 175 H 0.30 0.05 0.14 -0.55 8.41 8.35 1faqA2 HIS 175 HA -0.04 0.20 0.39 -0.75 4.63 4.42 1faqA2 HIS 175 HB2 0.03 -0.11 0.03 -0.04 3.26 3.18 1faqA2 HIS 175 HB3 -0.01 0.09 0.01 -0.04 3.20 3.26 1faqA2 HIS 175 HD2 -0.01 0.04 0.02 -0.04 6.97 6.98 1faqA2 HIS 175 HE1 -0.01 0.01 0.00 -0.04 7.75 7.72 1faqA2 CYS 176 H 0.09 -0.12 -0.83 -0.55 8.50 7.09 1faqA2 CYS 176 HA -0.11 0.26 0.67 -0.75 4.58 4.64 1faqA2 CYS 176 HB2 0.23 -0.13 -0.00 -0.04 2.97 3.03 1faqA2 CYS 176 HB3 0.33 0.06 0.14 -0.04 2.97 3.46 1faqA2 SER 177 H -0.17 0.36 -0.39 -0.55 8.46 7.72 1faqA2 SER 177 HA -0.77 0.14 0.83 -0.75 4.49 3.93 1faqA2 SER 177 HB2 -0.50 0.01 -0.05 -0.04 3.95 3.37 1faqA2 SER 177 HB3 -0.42 -0.01 -0.03 -0.04 3.93 3.42 1faqA2 THR 178 H -0.43 0.16 0.07 -0.55 8.28 7.53 1faqA2 THR 178 HA -0.15 0.03 0.25 -0.75 4.39 3.76 1faqA2 THR 178 HB -0.18 0.25 0.01 -0.04 4.32 4.36 1faqA2 THR 178 HG23 -0.10 -0.01 0.09 -0.04 1.22 1.16 1faqA2 LYS 179 H -0.31 -0.13 -0.69 -0.55 8.42 6.74 1faqA2 LYS 179 HA -0.12 0.13 0.62 -0.75 4.32 4.20 1faqA2 LYS 179 HB2 -0.17 0.06 -0.37 -0.04 1.87 1.36 1faqA2 LYS 179 HB3 -0.16 0.09 -0.13 -0.04 1.79 1.55 1faqA2 LYS 179 HG2 -0.09 -0.02 0.07 -0.04 1.46 1.38 1faqA2 LYS 179 HG3 -0.11 -0.06 0.00 -0.04 1.46 1.25 1faqA2 LYS 179 HD2 -0.07 0.01 -0.33 -0.04 1.69 1.26 1faqA2 LYS 179 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.50 1faqA2 LYS 179 HE2 0.01 -0.07 0.04 -0.04 2.99 2.92 1faqA2 LYS 179 HE3 -0.00 0.11 0.02 -0.04 2.99 3.08 1faqA2 VAL 180 H -0.39 -0.02 -0.18 -0.55 8.24 7.10 1faqA2 VAL 180 HA -0.11 0.05 0.38 -0.75 4.13 3.70 1faqA2 VAL 180 HB -0.58 -0.02 0.17 -0.04 2.12 1.65 1faqA2 VAL 180 HG13 -0.94 -0.03 0.10 -0.04 0.97 0.06 1faqA2 VAL 180 HG23 0.10 0.04 -0.02 -0.04 0.95 1.03 1faqA2 PRO 181 HA -0.05 0.07 0.36 -0.51 4.44 4.31 1faqA2 PRO 181 HB2 -0.03 -0.06 0.10 -0.04 2.28 2.25 1faqA2 PRO 181 HB3 -0.04 0.04 0.11 -0.04 2.02 2.09 1faqA2 PRO 181 HG2 -0.01 0.00 0.02 -0.04 2.03 2.00 1faqA2 PRO 181 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 1faqA2 PRO 181 HD2 -0.01 0.04 0.19 -0.04 3.68 3.87 1faqA2 PRO 181 HD3 -0.04 0.22 0.24 -0.04 3.65 4.03 1faqA2 THR 182 H -0.06 0.05 0.07 -0.55 8.28 7.79 1faqA2 THR 182 HA -0.11 -0.04 0.40 -0.75 4.39 3.89 1faqA2 THR 182 HB -0.07 0.09 0.17 -0.04 4.32 4.47 1faqA2 THR 182 HG23 -0.11 0.00 -0.01 -0.04 1.22 1.06 1faqA2 MET 183 H -0.16 0.11 0.06 -0.55 8.47 7.93 1faqA2 MET 183 HA -0.68 0.15 0.68 -0.75 4.52 3.92 1faqA2 MET 183 HB2 -0.14 0.02 0.05 -0.04 2.15 2.04 1faqA2 MET 183 HB3 -0.20 0.23 -0.03 -0.04 2.03 1.99 1faqA2 MET 183 HG2 -0.07 -0.26 -0.06 -0.04 2.63 2.19 1faqA2 MET 183 HG3 -0.42 -0.11 0.01 -0.04 2.56 2.00 1faqA2 MET 183 HE3 0.07 0.01 -0.07 -0.04 2.10 2.07 1faqA2 CYS 184 H -0.69 -0.05 0.07 -0.55 8.50 7.29 1faqA2 CYS 184 HA -0.18 0.05 0.32 -0.75 4.58 4.02 1faqA2 CYS 184 HB2 -0.11 -0.18 0.23 -0.04 2.97 2.87 1faqA2 CYS 184 HB3 -0.05 0.12 -0.05 -0.04 2.97 2.94 1faqA2 VAL 185 H -0.06 0.01 0.07 -0.55 8.24 7.71 1faqA2 VAL 185 HA -0.03 -0.09 0.38 -0.75 4.13 3.64 1faqA2 VAL 185 HB -0.04 0.24 -0.05 -0.04 2.12 2.23 1faqA2 VAL 185 HG13 0.03 0.02 -0.03 -0.04 0.97 0.95 1faqA2 VAL 185 HG23 -0.01 -0.07 -0.13 -0.04 0.95 0.70 1faqA2 ASP 186 H -0.14 -0.07 0.04 -0.55 8.40 7.68 1faqA2 ASP 186 HA -0.28 0.16 0.34 -0.75 4.63 4.09 1faqA2 ASP 186 HB2 -1.14 -0.10 0.12 -0.04 2.71 1.55 1faqA2 ASP 186 HB3 -0.44 0.02 0.07 -0.04 2.70 2.30 1faqA2 TRP 187 H -0.56 0.01 0.05 -0.55 7.97 6.92 1faqA2 TRP 187 HA -0.01 0.00 0.20 -0.75 4.62 4.06 1faqA2 TRP 187 HB2 -0.01 0.26 0.03 -0.04 3.23 3.47 1faqA2 TRP 187 HB3 -0.01 -0.02 0.05 -0.04 3.23 3.21 1faqA2 TRP 187 HD1 -0.00 0.05 -0.18 -0.04 7.22 7.05 1faqA2 TRP 187 HE1 0.00 -0.00 -0.06 -0.04 10.20 10.10 1faqA2 TRP 187 HE3 -0.00 0.02 0.04 -0.04 7.59 7.61 1faqA2 TRP 187 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.39 1faqA2 TRP 187 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.11 1faqA2 TRP 187 HH2 0.00 0.00 0.00 -0.04 7.19 7.15