============================================================================= 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 -1.933 -7.197 -0.995 -99.200 -91.000 PHE 6 1.000 0.129 -4.534 2.166 -99.200 -91.000 PHE 11 1.000 5.792 5.538 -4.203 -99.200 -91.000 PHE 16 1.000 -1.201 10.744 -9.743 -99.200 -91.000 PHE 23 1.000 1.098 13.582 -4.055 -99.200 -91.000 PHE 28 1.000 4.329 0.198 4.253 -99.200 -91.000 TYR 35 0.840 -3.766 -2.663 -5.220 -99.200 -91.000 PHE 37 1.000 -2.137 0.360 -0.337 -99.200 -91.000 HIS 38 0.900 -1.905 8.127 0.079 -99.200 -91.000 HIS 40 0.900 -6.422 8.237 5.315 -99.200 -91.000 TRP 52 1.040 -9.982 -16.835 -1.446 -99.200 -91.000 TRP6 52 1.020 -9.137 -18.680 -2.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA25 LEU 136 HA 0.06 -0.02 0.12 -0.75 4.35 3.75 1faqA25 LEU 136 HB2 0.10 0.00 -0.10 -0.04 1.64 1.60 1faqA25 LEU 136 HB3 0.13 0.02 -0.02 -0.04 1.64 1.73 1faqA25 LEU 136 HG 0.25 -0.04 -0.18 -0.04 1.64 1.63 1faqA25 LEU 136 HD13 0.13 -0.00 -0.05 -0.04 0.93 0.96 1faqA25 LEU 136 HD23 0.06 -0.02 -0.37 -0.04 0.89 0.53 1faqA25 THR 137 H 0.02 0.17 0.01 -0.55 8.28 7.93 1faqA25 THR 137 HA 0.01 0.14 0.91 -0.75 4.39 4.69 1faqA25 THR 137 HB -0.01 0.03 0.07 -0.04 4.32 4.37 1faqA25 THR 137 HG23 0.05 -0.01 -0.00 -0.04 1.22 1.22 1faqA25 THR 138 H -0.02 0.15 0.04 -0.55 8.28 7.90 1faqA25 THR 138 HA -0.06 -0.02 0.41 -0.75 4.39 3.98 1faqA25 THR 138 HB -0.18 -0.02 0.27 -0.04 4.32 4.35 1faqA25 THR 138 HG23 -0.10 -0.00 -0.00 -0.04 1.22 1.07 1faqA25 HIS 139 H -0.04 0.28 0.17 -0.55 8.41 8.28 1faqA25 HIS 139 HA -0.21 -0.04 0.32 -0.75 4.63 3.95 1faqA25 HIS 139 HB2 -0.15 0.22 -0.54 -0.04 3.26 2.74 1faqA25 HIS 139 HB3 -0.49 0.01 -0.17 -0.04 3.20 2.51 1faqA25 HIS 139 HD2 0.18 0.11 -0.01 -0.04 6.97 7.20 1faqA25 HIS 139 HE1 -0.23 0.03 -0.09 -0.04 7.75 7.41 1faqA25 ASN 140 H -0.90 0.22 0.12 -0.55 8.53 7.43 1faqA25 ASN 140 HA -0.25 0.17 0.59 -0.75 4.76 4.52 1faqA25 ASN 140 HB2 -0.12 0.05 -0.30 -0.04 2.88 2.48 1faqA25 ASN 140 HB3 -0.14 -0.33 0.13 -0.04 2.79 2.40 1faqA25 ASN 140 HD21 -0.01 -0.06 -0.17 -0.04 7.03 6.75 1faqA25 ASN 140 HD22 0.00 0.10 -0.05 -0.04 7.74 7.74 1faqA25 PHE 141 H -0.03 0.25 0.01 -0.55 8.34 8.01 1faqA25 PHE 141 HA 0.16 0.13 0.69 -0.75 4.62 4.84 1faqA25 PHE 141 HB2 -0.05 0.02 0.08 -0.04 3.15 3.17 1faqA25 PHE 141 HB3 -0.23 0.02 -0.04 -0.04 3.06 2.77 1faqA25 PHE 141 HD2 -0.07 0.00 -0.09 -0.04 7.28 7.09 1faqA25 PHE 141 HE2 -0.05 0.01 -0.06 -0.04 7.38 7.24 1faqA25 PHE 141 HZ -0.29 0.04 -0.00 -0.04 7.32 7.03 1faqA25 ALA 142 H 0.30 0.28 0.00 -0.55 8.40 8.43 1faqA25 ALA 142 HA 0.24 0.18 0.93 -0.75 4.34 4.94 1faqA25 ALA 142 HB3 0.04 0.03 0.00 -0.04 1.41 1.44 1faqA25 ARG 143 H -0.32 0.16 0.07 -0.55 8.46 7.82 1faqA25 ARG 143 HA -1.31 0.31 0.53 -0.75 4.34 3.12 1faqA25 ARG 143 HB2 -0.37 -0.00 0.04 -0.04 1.90 1.52 1faqA25 ARG 143 HB3 -0.91 0.01 0.13 -0.04 1.80 0.98 1faqA25 ARG 143 HG2 -0.01 0.00 0.13 -0.04 1.67 1.75 1faqA25 ARG 143 HG3 -0.16 -0.03 0.19 -0.04 1.67 1.63 1faqA25 ARG 143 HD2 -0.02 -0.00 0.05 -0.04 3.22 3.21 1faqA25 ARG 143 HD3 -0.10 -0.00 0.04 -0.04 3.22 3.12 1faqA25 LYS 144 H -0.27 0.19 0.29 -0.55 8.42 8.08 1faqA25 LYS 144 HA -0.13 0.11 0.83 -0.75 4.32 4.38 1faqA25 LYS 144 HB2 -0.02 0.06 0.02 -0.04 1.87 1.89 1faqA25 LYS 144 HB3 -0.06 0.00 -0.16 -0.04 1.79 1.54 1faqA25 LYS 144 HG2 -0.01 0.03 0.06 -0.04 1.46 1.50 1faqA25 LYS 144 HG3 0.00 -0.14 0.24 -0.04 1.46 1.53 1faqA25 LYS 144 HD2 0.10 -0.08 -0.05 -0.04 1.69 1.62 1faqA25 LYS 144 HD3 0.15 0.18 -0.25 -0.04 1.68 1.71 1faqA25 LYS 144 HE2 0.03 0.04 -0.04 -0.04 2.99 2.98 1faqA25 LYS 144 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 1faqA25 THR 145 H -0.13 0.14 0.12 -0.55 8.28 7.86 1faqA25 THR 145 HA -0.65 -0.05 0.53 -0.75 4.39 3.48 1faqA25 THR 145 HB -0.14 0.10 0.05 -0.04 4.32 4.29 1faqA25 THR 145 HG23 -0.30 0.03 0.10 -0.04 1.22 1.01 1faqA25 PHE 146 H -0.78 0.01 0.04 -0.55 8.34 7.06 1faqA25 PHE 146 HA -0.02 0.26 0.72 -0.75 4.62 4.82 1faqA25 PHE 146 HB2 0.00 -0.06 -0.12 -0.04 3.15 2.94 1faqA25 PHE 146 HB3 -0.01 0.04 -0.01 -0.04 3.06 3.04 1faqA25 PHE 146 HD2 -0.01 0.06 -0.34 -0.04 7.28 6.95 1faqA25 PHE 146 HE2 -0.06 -0.00 -0.40 -0.04 7.38 6.87 1faqA25 PHE 146 HZ -0.08 -0.04 -0.08 -0.04 7.32 7.07 1faqA25 LEU 147 H 0.18 0.03 0.10 -0.55 8.37 8.14 1faqA25 LEU 147 HA 0.04 0.23 0.87 -0.75 4.35 4.74 1faqA25 LEU 147 HB2 0.05 -0.04 0.04 -0.04 1.64 1.66 1faqA25 LEU 147 HB3 0.03 0.05 -0.04 -0.04 1.64 1.64 1faqA25 LEU 147 HG 0.02 0.10 -0.01 -0.04 1.64 1.71 1faqA25 LEU 147 HD13 0.04 -0.05 -0.30 -0.04 0.93 0.58 1faqA25 LEU 147 HD23 0.01 0.00 -0.03 -0.04 0.89 0.84 1faqA25 LYS 148 H 0.09 0.03 0.12 -0.55 8.42 8.09 1faqA25 LYS 148 HA 0.05 0.19 0.74 -0.75 4.32 4.55 1faqA25 LYS 148 HB2 0.04 -0.03 0.16 -0.04 1.87 2.00 1faqA25 LYS 148 HB3 0.04 0.06 0.26 -0.04 1.79 2.11 1faqA25 LYS 148 HG2 0.03 0.04 0.03 -0.04 1.46 1.53 1faqA25 LYS 148 HG3 0.03 -0.08 -0.09 -0.04 1.46 1.28 1faqA25 LYS 148 HD2 0.02 0.01 0.04 -0.04 1.69 1.71 1faqA25 LYS 148 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1faqA25 LYS 148 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1faqA25 LYS 148 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1faqA25 LEU 149 H 0.13 0.02 -0.71 -0.55 8.37 7.27 1faqA25 LEU 149 HA 0.19 -0.05 0.31 -0.75 4.35 4.05 1faqA25 LEU 149 HB2 0.07 -0.03 -0.14 -0.04 1.64 1.50 1faqA25 LEU 149 HB3 0.12 0.26 0.08 -0.04 1.64 2.06 1faqA25 LEU 149 HG 0.11 0.01 0.15 -0.04 1.64 1.88 1faqA25 LEU 149 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 1faqA25 LEU 149 HD23 0.18 -0.01 -0.01 -0.04 0.89 1.02 1faqA25 ALA 150 H 0.25 0.17 0.16 -0.55 8.40 8.44 1faqA25 ALA 150 HA 0.03 0.30 0.82 -0.75 4.34 4.74 1faqA25 ALA 150 HB3 -0.42 -0.01 -0.05 -0.04 1.41 0.88 1faqA25 PHE 151 H 0.00 0.26 0.07 -0.55 8.34 8.12 1faqA25 PHE 151 HA 0.05 -0.11 0.58 -0.75 4.62 4.39 1faqA25 PHE 151 HB2 -0.01 -0.01 -0.21 -0.04 3.15 2.88 1faqA25 PHE 151 HB3 0.00 0.05 -0.22 -0.04 3.06 2.85 1faqA25 PHE 151 HD2 0.06 0.05 -0.40 -0.04 7.28 6.95 1faqA25 PHE 151 HE2 0.10 0.02 -0.04 -0.04 7.38 7.42 1faqA25 PHE 151 HZ 0.10 -0.00 0.01 -0.04 7.32 7.39 1faqA25 CYS 152 H -0.01 0.54 -0.10 -0.55 8.50 8.38 1faqA25 CYS 152 HA 0.02 0.28 0.76 -0.75 4.58 4.89 1faqA25 CYS 152 HB2 -0.29 -0.00 0.09 -0.04 2.97 2.73 1faqA25 CYS 152 HB3 0.18 -0.03 0.28 -0.04 2.97 3.35 1faqA25 ASP 153 H 0.07 0.33 0.25 -0.55 8.40 8.51 1faqA25 ASP 153 HA 0.07 0.12 0.30 -0.75 4.63 4.37 1faqA25 ASP 153 HB2 0.02 -0.01 0.17 -0.04 2.71 2.84 1faqA25 ASP 153 HB3 0.04 0.04 0.04 -0.04 2.70 2.78 1faqA25 ILE 154 H 0.13 -0.08 -0.43 -0.55 8.25 7.31 1faqA25 ILE 154 HA 0.06 0.19 0.58 -0.75 4.18 4.26 1faqA25 ILE 154 HB 0.12 -0.16 0.01 -0.04 1.89 1.81 1faqA25 ILE 154 HG12 0.15 -0.05 -0.08 -0.04 1.49 1.46 1faqA25 ILE 154 HG13 0.02 -0.02 0.04 -0.04 1.21 1.21 1faqA25 ILE 154 HG23 0.01 0.00 -0.09 -0.04 0.93 0.81 1faqA25 ILE 154 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 1faqA25 CYS 155 H 0.12 0.01 -0.20 -0.55 8.50 7.88 1faqA25 CYS 155 HA 0.00 0.20 0.78 -0.75 4.58 4.81 1faqA25 CYS 155 HB2 0.18 -0.02 0.27 -0.04 2.97 3.35 1faqA25 CYS 155 HB3 -0.03 0.02 0.11 -0.04 2.97 3.04 1faqA25 GLN 156 H 0.08 0.02 0.23 -0.55 8.47 8.25 1faqA25 GLN 156 HA 0.08 0.09 0.31 -0.75 4.36 4.09 1faqA25 GLN 156 HB2 0.02 -0.10 -0.40 -0.04 2.15 1.63 1faqA25 GLN 156 HB3 0.06 -0.06 -0.05 -0.04 2.02 1.93 1faqA25 GLN 156 HG2 0.04 0.09 0.26 -0.04 2.40 2.75 1faqA25 GLN 156 HG3 0.02 -0.02 0.10 -0.04 2.39 2.45 1faqA25 GLN 156 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 1faqA25 GLN 156 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 1faqA25 LYS 157 H 0.05 -0.06 0.22 -0.55 8.42 8.07 1faqA25 LYS 157 HA 0.32 0.27 0.95 -0.75 4.32 5.10 1faqA25 LYS 157 HB2 0.29 -0.10 0.19 -0.04 1.87 2.20 1faqA25 LYS 157 HB3 0.13 0.05 -0.01 -0.04 1.79 1.92 1faqA25 LYS 157 HG2 -0.15 -0.07 0.07 -0.04 1.46 1.27 1faqA25 LYS 157 HG3 -0.26 0.02 -0.04 -0.04 1.46 1.14 1faqA25 LYS 157 HD2 0.04 0.02 -0.02 -0.04 1.69 1.70 1faqA25 LYS 157 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 1faqA25 LYS 157 HE2 -0.12 -0.11 0.03 -0.04 2.99 2.76 1faqA25 LYS 157 HE3 -0.17 -0.00 -0.01 -0.04 2.99 2.77 1faqA25 PHE 158 H 0.07 0.11 0.15 -0.55 8.34 8.11 1faqA25 PHE 158 HA -2.13 0.16 0.52 -0.75 4.62 2.42 1faqA25 PHE 158 HB2 -0.56 0.11 0.18 -0.04 3.15 2.84 1faqA25 PHE 158 HB3 -0.70 0.02 0.17 -0.04 3.06 2.51 1faqA25 PHE 158 HD2 -0.10 0.07 -0.13 -0.04 7.28 7.08 1faqA25 PHE 158 HE2 -0.02 -0.01 -0.16 -0.04 7.38 7.15 1faqA25 PHE 158 HZ -0.01 0.01 -0.10 -0.04 7.32 7.18 1faqA25 LEU 159 H -0.10 0.44 -0.25 -0.55 8.37 7.92 1faqA25 LEU 159 HA -0.22 0.15 0.77 -0.75 4.35 4.29 1faqA25 LEU 159 HB2 -0.14 -0.01 -0.44 -0.04 1.64 1.01 1faqA25 LEU 159 HB3 0.00 -0.09 -0.24 -0.04 1.64 1.27 1faqA25 LEU 159 HG 0.38 0.29 -0.22 -0.04 1.64 2.04 1faqA25 LEU 159 HD13 -0.55 -0.02 -0.18 -0.04 0.93 0.13 1faqA25 LEU 159 HD23 -0.12 0.04 -0.32 -0.04 0.89 0.44 1faqA25 LEU 160 H 0.08 0.12 -0.03 -0.55 8.37 8.00 1faqA25 LEU 160 HA 0.09 0.20 0.81 -0.75 4.35 4.70 1faqA25 LEU 160 HB2 0.05 -0.06 0.12 -0.04 1.64 1.70 1faqA25 LEU 160 HB3 0.37 0.05 -0.11 -0.04 1.64 1.90 1faqA25 LEU 160 HG 0.11 -0.01 -0.32 -0.04 1.64 1.38 1faqA25 LEU 160 HD13 0.07 0.03 -0.06 -0.04 0.93 0.94 1faqA25 LEU 160 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.82 1faqA25 ASN 161 H -0.21 0.15 0.08 -0.55 8.53 8.00 1faqA25 ASN 161 HA -0.70 0.03 0.32 -0.75 4.76 3.66 1faqA25 ASN 161 HB2 -0.26 -0.02 0.14 -0.04 2.88 2.70 1faqA25 ASN 161 HB3 -0.14 0.01 0.17 -0.04 2.79 2.78 1faqA25 ASN 161 HD21 -0.12 0.06 -0.12 -0.04 7.03 6.80 1faqA25 ASN 161 HD22 -0.10 -0.01 -0.02 -0.04 7.74 7.57 1faqA25 GLY 162 H -0.13 0.16 0.14 -0.55 8.43 8.06 1faqA25 GLY 162 HA2 0.05 0.14 0.79 -0.51 4.01 4.48 1faqA25 GLY 162 HA3 0.13 -0.00 0.34 -0.51 4.01 3.97 1faqA25 PHE 163 H 0.14 0.32 0.20 -0.55 8.34 8.44 1faqA25 PHE 163 HA 0.03 0.12 0.59 -0.75 4.62 4.60 1faqA25 PHE 163 HB2 -0.01 0.02 -0.14 -0.04 3.15 2.98 1faqA25 PHE 163 HB3 -0.05 -0.01 -0.11 -0.04 3.06 2.84 1faqA25 PHE 163 HD2 0.09 -0.16 -0.37 -0.04 7.28 6.81 1faqA25 PHE 163 HE2 0.05 0.12 -0.25 -0.04 7.38 7.26 1faqA25 PHE 163 HZ 0.03 0.02 -0.00 -0.04 7.32 7.33 1faqA25 ARG 164 H 0.05 0.29 0.17 -0.55 8.46 8.42 1faqA25 ARG 164 HA -0.18 0.16 0.91 -0.75 4.34 4.48 1faqA25 ARG 164 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.89 1faqA25 ARG 164 HB3 -0.11 0.22 0.09 -0.04 1.80 1.96 1faqA25 ARG 164 HG2 -0.28 -0.08 0.08 -0.04 1.67 1.35 1faqA25 ARG 164 HG3 0.12 -0.11 -0.14 -0.04 1.67 1.50 1faqA25 ARG 164 HD2 -1.60 -0.10 -0.10 -0.04 3.22 1.38 1faqA25 ARG 164 HD3 -0.21 0.03 -0.10 -0.04 3.22 2.91 1faqA25 CYS 165 H -0.01 0.17 0.17 -0.55 8.50 8.28 1faqA25 CYS 165 HA -0.09 0.24 0.63 -0.75 4.58 4.61 1faqA25 CYS 165 HB2 -0.20 0.18 0.22 -0.04 2.97 3.12 1faqA25 CYS 165 HB3 0.08 -0.20 0.27 -0.04 2.97 3.08 1faqA25 GLN 166 H -0.04 0.19 0.15 -0.55 8.47 8.23 1faqA25 GLN 166 HA -0.01 0.18 0.53 -0.75 4.36 4.31 1faqA25 GLN 166 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.21 1faqA25 GLN 166 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1faqA25 GLN 166 HG2 -0.01 0.03 0.09 -0.04 2.40 2.47 1faqA25 GLN 166 HG3 -0.00 0.02 -0.00 -0.04 2.39 2.37 1faqA25 GLN 166 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 1faqA25 GLN 166 HE22 -0.00 0.01 0.00 -0.04 7.69 7.66 1faqA25 THR 167 H -0.01 -0.18 -0.53 -0.55 8.28 7.01 1faqA25 THR 167 HA -0.01 0.29 0.88 -0.75 4.39 4.80 1faqA25 THR 167 HB -0.00 0.06 -0.11 -0.04 4.32 4.22 1faqA25 THR 167 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.14 1faqA25 CYS 168 H 0.06 -0.15 0.02 -0.55 8.50 7.88 1faqA25 CYS 168 HA 0.05 0.30 0.79 -0.75 4.58 4.97 1faqA25 CYS 168 HB2 0.20 0.13 0.05 -0.04 2.97 3.31 1faqA25 CYS 168 HB3 0.07 0.02 0.01 -0.04 2.97 3.03 1faqA25 GLY 169 H 0.05 -0.01 -0.10 -0.55 8.43 7.82 1faqA25 GLY 169 HA2 -0.01 0.09 0.33 -0.51 4.01 3.92 1faqA25 GLY 169 HA3 -0.00 0.11 0.50 -0.51 4.01 4.11 1faqA25 TYR 170 H 0.13 0.03 0.23 -0.55 8.29 8.12 1faqA25 TYR 170 HA 0.02 0.29 0.85 -0.75 4.56 4.96 1faqA25 TYR 170 HB2 0.09 -0.11 0.10 -0.04 3.06 3.11 1faqA25 TYR 170 HB3 -0.00 0.02 0.05 -0.04 2.98 3.01 1faqA25 TYR 170 HD2 0.38 -0.02 -0.11 -0.04 7.15 7.36 1faqA25 TYR 170 HE2 0.15 0.05 -0.02 -0.04 6.85 6.99 1faqA25 LYS 171 H -0.02 0.21 0.20 -0.55 8.42 8.26 1faqA25 LYS 171 HA -0.32 0.16 0.72 -0.75 4.32 4.12 1faqA25 LYS 171 HB2 -0.35 -0.08 -0.04 -0.04 1.87 1.36 1faqA25 LYS 171 HB3 -0.29 0.14 -0.20 -0.04 1.79 1.39 1faqA25 LYS 171 HG2 -0.16 -0.03 0.09 -0.04 1.46 1.31 1faqA25 LYS 171 HG3 -0.10 0.05 0.15 -0.04 1.46 1.52 1faqA25 LYS 171 HD2 -0.08 0.10 0.14 -0.04 1.69 1.81 1faqA25 LYS 171 HD3 -0.28 -0.09 -0.01 -0.04 1.68 1.26 1faqA25 LYS 171 HE2 -0.15 0.00 -0.04 -0.04 2.99 2.77 1faqA25 LYS 171 HE3 -0.17 0.07 -0.11 -0.04 2.99 2.74 1faqA25 PHE 172 H -0.38 0.47 0.25 -0.55 8.34 8.13 1faqA25 PHE 172 HA -0.28 -0.02 0.44 -0.75 4.62 3.99 1faqA25 PHE 172 HB2 0.03 -0.17 0.16 -0.04 3.15 3.13 1faqA25 PHE 172 HB3 0.04 0.11 0.19 -0.04 3.06 3.36 1faqA25 PHE 172 HD2 0.19 0.06 -0.32 -0.04 7.28 7.17 1faqA25 PHE 172 HE2 -0.03 -0.09 -0.07 -0.04 7.38 7.15 1faqA25 PHE 172 HZ -0.01 -0.03 0.04 -0.04 7.32 7.27 1faqA25 HIS 173 H 0.06 0.07 0.10 -0.55 8.41 8.10 1faqA25 HIS 173 HA 0.22 0.22 0.67 -0.75 4.63 4.98 1faqA25 HIS 173 HB2 0.18 -0.13 0.13 -0.04 3.26 3.40 1faqA25 HIS 173 HB3 0.12 0.09 0.17 -0.04 3.20 3.54 1faqA25 HIS 173 HD2 -0.01 0.02 -0.04 -0.04 6.97 6.90 1faqA25 HIS 173 HE1 -0.07 0.02 0.11 -0.04 7.75 7.77 1faqA25 GLU 174 H 0.23 0.21 0.14 -0.55 8.60 8.63 1faqA25 GLU 174 HA 0.02 0.15 0.46 -0.75 4.29 4.16 1faqA25 GLU 174 HB2 -0.09 0.06 0.08 -0.04 2.09 2.11 1faqA25 GLU 174 HB3 0.03 0.06 0.10 -0.04 1.99 2.14 1faqA25 GLU 174 HG2 0.04 -0.02 0.12 -0.04 2.34 2.43 1faqA25 GLU 174 HG3 -0.20 -0.02 -0.03 -0.04 2.34 2.04 1faqA25 HIS 175 H 0.20 0.02 -0.23 -0.55 8.41 7.85 1faqA25 HIS 175 HA -0.03 0.14 0.40 -0.75 4.63 4.38 1faqA25 HIS 175 HB2 0.05 -0.11 -0.07 -0.04 3.26 3.10 1faqA25 HIS 175 HB3 -0.01 0.11 -0.00 -0.04 3.20 3.25 1faqA25 HIS 175 HD2 -0.07 -0.09 0.02 -0.04 6.97 6.78 1faqA25 HIS 175 HE1 -0.03 0.04 -0.00 -0.04 7.75 7.72 1faqA25 CYS 176 H 0.00 0.22 -0.85 -0.55 8.50 7.32 1faqA25 CYS 176 HA -0.26 0.21 0.75 -0.75 4.58 4.52 1faqA25 CYS 176 HB2 -0.81 0.03 0.04 -0.04 2.97 2.19 1faqA25 CYS 176 HB3 -0.30 0.06 0.06 -0.04 2.97 2.75 1faqA25 SER 177 H -0.23 0.29 -0.16 -0.55 8.46 7.81 1faqA25 SER 177 HA -0.41 0.17 0.69 -0.75 4.49 4.19 1faqA25 SER 177 HB2 -0.45 0.03 0.01 -0.04 3.95 3.50 1faqA25 SER 177 HB3 -0.19 0.00 0.07 -0.04 3.93 3.77 1faqA25 THR 178 H -0.19 0.11 -0.01 -0.55 8.28 7.64 1faqA25 THR 178 HA -0.09 0.27 0.75 -0.75 4.39 4.56 1faqA25 THR 178 HB -0.06 0.05 0.15 -0.04 4.32 4.41 1faqA25 THR 178 HG23 -0.07 0.02 -0.04 -0.04 1.22 1.08 1faqA25 LYS 179 H -0.20 -0.08 -0.53 -0.55 8.42 7.06 1faqA25 LYS 179 HA -0.06 0.25 0.80 -0.75 4.32 4.57 1faqA25 LYS 179 HB2 -0.08 -0.04 -0.09 -0.04 1.87 1.61 1faqA25 LYS 179 HB3 -0.10 -0.01 -0.04 -0.04 1.79 1.60 1faqA25 LYS 179 HG2 -0.03 -0.00 0.06 -0.04 1.46 1.44 1faqA25 LYS 179 HG3 -0.03 0.02 0.03 -0.04 1.46 1.43 1faqA25 LYS 179 HD2 -0.01 0.09 0.05 -0.04 1.69 1.77 1faqA25 LYS 179 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 1faqA25 LYS 179 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1faqA25 LYS 179 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1faqA25 VAL 180 H -0.22 -0.06 -0.23 -0.55 8.24 7.18 1faqA25 VAL 180 HA -0.04 0.06 0.37 -0.75 4.13 3.75 1faqA25 VAL 180 HB -0.29 0.08 0.11 -0.04 2.12 1.97 1faqA25 VAL 180 HG13 0.04 -0.00 -0.01 -0.04 0.97 0.96 1faqA25 VAL 180 HG23 -0.13 -0.04 -0.05 -0.04 0.95 0.69 1faqA25 PRO 181 HA -0.01 0.14 0.43 -0.51 4.44 4.49 1faqA25 PRO 181 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 1faqA25 PRO 181 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1faqA25 PRO 181 HG2 0.03 -0.00 0.08 -0.04 2.03 2.10 1faqA25 PRO 181 HG3 0.01 0.06 0.10 -0.04 2.03 2.17 1faqA25 PRO 181 HD2 0.04 -0.05 0.24 -0.04 3.68 3.88 1faqA25 PRO 181 HD3 -0.00 0.34 0.29 -0.04 3.65 4.23 1faqA25 THR 182 H 0.02 0.06 -0.06 -0.55 8.28 7.75 1faqA25 THR 182 HA 0.00 0.04 0.39 -0.75 4.39 4.07 1faqA25 THR 182 HB 0.04 -0.09 0.07 -0.04 4.32 4.30 1faqA25 THR 182 HG23 0.11 0.05 -0.00 -0.04 1.22 1.34 1faqA25 MET 183 H -0.18 -0.07 -0.25 -0.55 8.47 7.41 1faqA25 MET 183 HA -0.53 -0.05 0.25 -0.75 4.52 3.44 1faqA25 MET 183 HB2 -0.16 0.12 -0.56 -0.04 2.15 1.51 1faqA25 MET 183 HB3 -0.30 0.00 -0.02 -0.04 2.03 1.68 1faqA25 MET 183 HG2 -0.71 -0.06 0.15 -0.04 2.63 1.97 1faqA25 MET 183 HG3 -0.17 0.00 0.00 -0.04 2.56 2.36 1faqA25 MET 183 HE3 0.03 0.00 -0.04 -0.04 2.10 2.06 1faqA25 CYS 184 H -1.16 0.21 0.13 -0.55 8.50 7.14 1faqA25 CYS 184 HA -0.12 -0.02 0.37 -0.75 4.58 4.06 1faqA25 CYS 184 HB2 -0.36 0.33 -0.05 -0.04 2.97 2.85 1faqA25 CYS 184 HB3 -0.18 0.04 -0.06 -0.04 2.97 2.74 1faqA25 VAL 185 H -0.28 0.18 -0.04 -0.55 8.24 7.55 1faqA25 VAL 185 HA -0.20 0.22 0.88 -0.75 4.13 4.28 1faqA25 VAL 185 HB -0.18 -0.05 -0.06 -0.04 2.12 1.78 1faqA25 VAL 185 HG13 -0.31 -0.01 0.09 -0.04 0.97 0.69 1faqA25 VAL 185 HG23 -0.33 0.01 0.06 -0.04 0.95 0.65 1faqA25 ASP 186 H -0.21 0.30 -0.22 -0.55 8.40 7.73 1faqA25 ASP 186 HA -0.29 -0.00 0.33 -0.75 4.63 3.91 1faqA25 ASP 186 HB2 -0.04 -0.22 0.16 -0.04 2.71 2.57 1faqA25 ASP 186 HB3 -0.11 0.34 0.15 -0.04 2.70 3.03 1faqA25 TRP 187 H 0.07 0.09 0.06 -0.55 7.97 7.65 1faqA25 TRP 187 HA -0.01 0.25 0.63 -0.75 4.62 4.73 1faqA25 TRP 187 HB2 -0.01 -0.01 0.10 -0.04 3.23 3.27 1faqA25 TRP 187 HB3 -0.01 -0.01 0.07 -0.04 3.23 3.24 1faqA25 TRP 187 HD1 -0.02 -0.02 -0.00 -0.04 7.22 7.14 1faqA25 TRP 187 HE1 -0.01 -0.02 -0.03 -0.04 10.20 10.09 1faqA25 TRP 187 HE3 -0.01 -0.01 0.03 -0.04 7.59 7.56 1faqA25 TRP 187 HZ2 -0.01 -0.03 -0.02 -0.04 7.44 7.34 1faqA25 TRP 187 HZ3 -0.01 -0.03 0.00 -0.04 7.13 7.06 1faqA25 TRP 187 HH2 -0.01 -0.03 -0.01 -0.04 7.19 7.10