============================================================================= 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 -1.975 -6.992 -1.010 -99.200 -91.000 PHE 6 1.000 0.706 -3.653 0.427 -99.200 -91.000 PHE 11 1.000 5.147 4.454 -5.098 -99.200 -91.000 PHE 16 1.000 -2.176 10.492 -9.287 -99.200 -91.000 PHE 23 1.000 1.231 13.306 -4.285 -99.200 -91.000 PHE 28 1.000 4.392 0.448 4.501 -99.200 -91.000 TYR 35 0.840 -3.151 -1.809 -5.492 -99.200 -91.000 PHE 37 1.000 -1.739 0.089 1.669 -99.200 -91.000 HIS 38 0.900 -1.434 7.840 -0.067 -99.200 -91.000 HIS 40 0.900 -5.566 9.360 4.321 -99.200 -91.000 TRP 52 1.040 -7.485 -9.962 -15.067 -99.200 -91.000 TRP6 52 1.020 -8.670 -10.556 -17.063 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA15 LEU 136 HA 0.00 -0.07 0.21 -0.75 4.35 3.74 1faqA15 LEU 136 HB2 -0.01 -0.06 0.06 -0.04 1.64 1.59 1faqA15 LEU 136 HB3 0.00 0.01 -0.12 -0.04 1.64 1.49 1faqA15 LEU 136 HG -0.01 -0.07 0.07 -0.04 1.64 1.59 1faqA15 LEU 136 HD13 -0.02 0.01 0.09 -0.04 0.93 0.97 1faqA15 LEU 136 HD23 0.00 0.00 0.05 -0.04 0.89 0.91 1faqA15 THR 137 H 0.02 0.12 0.11 -0.55 8.28 7.99 1faqA15 THR 137 HA 0.04 0.15 0.89 -0.75 4.39 4.72 1faqA15 THR 137 HB 0.03 -0.01 0.00 -0.04 4.32 4.30 1faqA15 THR 137 HG23 0.03 -0.01 0.01 -0.04 1.22 1.22 1faqA15 THR 138 H 0.08 0.08 0.11 -0.55 8.28 8.00 1faqA15 THR 138 HA 0.29 0.16 0.61 -0.75 4.39 4.71 1faqA15 THR 138 HB 0.19 -0.16 0.02 -0.04 4.32 4.33 1faqA15 THR 138 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.12 1faqA15 HIS 139 H 0.20 0.05 -0.06 -0.55 8.41 8.06 1faqA15 HIS 139 HA 0.04 0.26 0.83 -0.75 4.63 5.01 1faqA15 HIS 139 HB2 -0.09 -0.12 0.17 -0.04 3.26 3.18 1faqA15 HIS 139 HB3 0.01 0.15 0.03 -0.04 3.20 3.34 1faqA15 HIS 139 HD2 -0.17 -0.06 0.09 -0.04 6.97 6.79 1faqA15 HIS 139 HE1 0.19 0.09 -0.01 -0.04 7.75 7.98 1faqA15 ASN 140 H -0.46 0.14 0.15 -0.55 8.53 7.82 1faqA15 ASN 140 HA -0.11 0.29 0.99 -0.75 4.76 5.17 1faqA15 ASN 140 HB2 -0.14 -0.01 0.12 -0.04 2.88 2.81 1faqA15 ASN 140 HB3 -0.23 -0.36 0.18 -0.04 2.79 2.34 1faqA15 ASN 140 HD21 -0.02 0.00 -0.12 -0.04 7.03 6.85 1faqA15 ASN 140 HD22 -0.02 0.09 -0.03 -0.04 7.74 7.74 1faqA15 PHE 141 H -0.00 0.27 0.05 -0.55 8.34 8.11 1faqA15 PHE 141 HA 0.01 0.27 0.55 -0.75 4.62 4.69 1faqA15 PHE 141 HB2 -0.19 -0.00 -0.07 -0.04 3.15 2.85 1faqA15 PHE 141 HB3 -0.22 0.04 -0.12 -0.04 3.06 2.72 1faqA15 PHE 141 HD2 -0.20 -0.05 -0.43 -0.04 7.28 6.56 1faqA15 PHE 141 HE2 -0.55 -0.09 -0.10 -0.04 7.38 6.60 1faqA15 PHE 141 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 1faqA15 ALA 142 H 0.14 0.36 0.19 -0.55 8.40 8.54 1faqA15 ALA 142 HA 0.22 0.19 0.96 -0.75 4.34 4.95 1faqA15 ALA 142 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 1faqA15 ARG 143 H 0.12 0.16 0.11 -0.55 8.46 8.29 1faqA15 ARG 143 HA -1.08 0.38 0.62 -0.75 4.34 3.51 1faqA15 ARG 143 HB2 -0.39 -0.04 0.18 -0.04 1.90 1.61 1faqA15 ARG 143 HB3 -0.24 -0.04 0.25 -0.04 1.80 1.73 1faqA15 ARG 143 HG2 -0.66 0.14 0.01 -0.04 1.67 1.13 1faqA15 ARG 143 HG3 -1.21 -0.03 0.04 -0.04 1.67 0.43 1faqA15 ARG 143 HD2 -0.16 -0.04 0.00 -0.04 3.22 2.99 1faqA15 ARG 143 HD3 -0.16 -0.01 -0.03 -0.04 3.22 2.98 1faqA15 LYS 144 H -0.27 0.34 0.32 -0.55 8.42 8.26 1faqA15 LYS 144 HA -0.12 0.13 0.71 -0.75 4.32 4.29 1faqA15 LYS 144 HB2 -0.11 0.06 0.03 -0.04 1.87 1.81 1faqA15 LYS 144 HB3 -0.09 0.03 -0.16 -0.04 1.79 1.52 1faqA15 LYS 144 HG2 -0.13 0.04 -0.24 -0.04 1.46 1.09 1faqA15 LYS 144 HG3 -0.22 -0.06 -0.10 -0.04 1.46 1.04 1faqA15 LYS 144 HD2 -0.14 -0.07 -0.08 -0.04 1.69 1.36 1faqA15 LYS 144 HD3 -0.13 0.09 -0.10 -0.04 1.68 1.49 1faqA15 LYS 144 HE2 -0.07 0.03 -0.10 -0.04 2.99 2.81 1faqA15 LYS 144 HE3 -0.06 -0.07 -0.09 -0.04 2.99 2.73 1faqA15 THR 145 H -0.06 0.15 0.12 -0.55 8.28 7.94 1faqA15 THR 145 HA 0.09 -0.05 0.58 -0.75 4.39 4.26 1faqA15 THR 145 HB 0.02 0.18 0.02 -0.04 4.32 4.50 1faqA15 THR 145 HG23 0.08 -0.01 0.05 -0.04 1.22 1.30 1faqA15 PHE 146 H 0.44 0.01 -0.05 -0.55 8.34 8.18 1faqA15 PHE 146 HA -0.01 0.12 0.35 -0.75 4.62 4.33 1faqA15 PHE 146 HB2 0.01 0.05 -0.16 -0.04 3.15 3.01 1faqA15 PHE 146 HB3 0.01 -0.14 -0.08 -0.04 3.06 2.80 1faqA15 PHE 146 HD2 0.01 -0.03 -0.16 -0.04 7.28 7.05 1faqA15 PHE 146 HE2 -0.01 0.04 -0.10 -0.04 7.38 7.27 1faqA15 PHE 146 HZ -0.01 -0.07 -0.01 -0.04 7.32 7.18 1faqA15 LEU 147 H 0.19 0.03 0.00 -0.55 8.37 8.05 1faqA15 LEU 147 HA 0.04 0.22 0.67 -0.75 4.35 4.52 1faqA15 LEU 147 HB2 0.06 -0.05 0.16 -0.04 1.64 1.78 1faqA15 LEU 147 HB3 0.04 0.03 0.07 -0.04 1.64 1.74 1faqA15 LEU 147 HG 0.01 0.01 0.00 -0.04 1.64 1.63 1faqA15 LEU 147 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 1faqA15 LEU 147 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.72 1faqA15 LYS 148 H 0.08 0.03 0.10 -0.55 8.42 8.07 1faqA15 LYS 148 HA 0.03 0.21 0.75 -0.75 4.32 4.56 1faqA15 LYS 148 HB2 0.05 -0.06 0.21 -0.04 1.87 2.03 1faqA15 LYS 148 HB3 0.03 0.04 0.03 -0.04 1.79 1.85 1faqA15 LYS 148 HG2 0.02 0.07 -0.05 -0.04 1.46 1.46 1faqA15 LYS 148 HG3 0.03 -0.04 -0.01 -0.04 1.46 1.40 1faqA15 LYS 148 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1faqA15 LYS 148 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 1faqA15 LYS 148 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 1faqA15 LYS 148 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1faqA15 LEU 149 H 0.07 0.15 0.16 -0.55 8.37 8.20 1faqA15 LEU 149 HA -0.03 0.09 0.48 -0.75 4.35 4.14 1faqA15 LEU 149 HB2 -0.00 0.15 -0.24 -0.04 1.64 1.50 1faqA15 LEU 149 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.57 1faqA15 LEU 149 HG 0.00 0.04 0.16 -0.04 1.64 1.80 1faqA15 LEU 149 HD13 -0.15 0.01 0.12 -0.04 0.93 0.87 1faqA15 LEU 149 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.91 1faqA15 ALA 150 H -0.16 0.21 0.20 -0.55 8.40 8.11 1faqA15 ALA 150 HA -0.00 0.25 0.78 -0.75 4.34 4.62 1faqA15 ALA 150 HB3 -0.79 0.00 0.01 -0.04 1.41 0.59 1faqA15 PHE 151 H -0.07 0.24 0.07 -0.55 8.34 8.03 1faqA15 PHE 151 HA -0.08 -0.09 0.50 -0.75 4.62 4.19 1faqA15 PHE 151 HB2 -0.04 -0.04 -0.34 -0.04 3.15 2.69 1faqA15 PHE 151 HB3 -0.05 0.04 -0.21 -0.04 3.06 2.80 1faqA15 PHE 151 HD2 -0.01 0.06 -0.27 -0.04 7.28 7.02 1faqA15 PHE 151 HE2 0.03 0.14 -0.08 -0.04 7.38 7.43 1faqA15 PHE 151 HZ 0.07 0.01 0.00 -0.04 7.32 7.36 1faqA15 CYS 152 H -0.20 0.60 -0.08 -0.55 8.50 8.28 1faqA15 CYS 152 HA -0.12 0.12 0.50 -0.75 4.58 4.33 1faqA15 CYS 152 HB2 -0.45 0.04 0.11 -0.04 2.97 2.62 1faqA15 CYS 152 HB3 0.04 -0.07 0.28 -0.04 2.97 3.18 1faqA15 ASP 153 H -0.07 0.28 0.26 -0.55 8.40 8.32 1faqA15 ASP 153 HA 0.05 0.12 0.27 -0.75 4.63 4.32 1faqA15 ASP 153 HB2 0.04 0.05 0.09 -0.04 2.71 2.85 1faqA15 ASP 153 HB3 -0.06 0.03 0.12 -0.04 2.70 2.75 1faqA15 ILE 154 H 0.05 -0.10 -0.50 -0.55 8.25 7.15 1faqA15 ILE 154 HA 0.07 0.19 0.60 -0.75 4.18 4.29 1faqA15 ILE 154 HB 0.10 -0.16 -0.03 -0.04 1.89 1.76 1faqA15 ILE 154 HG12 0.13 -0.05 -0.12 -0.04 1.49 1.42 1faqA15 ILE 154 HG13 0.06 -0.05 -0.02 -0.04 1.21 1.16 1faqA15 ILE 154 HG23 0.05 -0.00 -0.13 -0.04 0.93 0.81 1faqA15 ILE 154 HD13 0.02 0.00 -0.08 -0.04 0.88 0.79 1faqA15 CYS 155 H 0.08 -0.03 -0.18 -0.55 8.50 7.83 1faqA15 CYS 155 HA 0.08 0.24 0.83 -0.75 4.58 4.97 1faqA15 CYS 155 HB2 0.12 -0.08 0.26 -0.04 2.97 3.22 1faqA15 CYS 155 HB3 -0.03 0.04 0.10 -0.04 2.97 3.04 1faqA15 GLN 156 H 0.03 -0.07 0.24 -0.55 8.47 8.12 1faqA15 GLN 156 HA 0.09 0.09 0.30 -0.75 4.36 4.10 1faqA15 GLN 156 HB2 0.02 -0.09 -0.42 -0.04 2.15 1.62 1faqA15 GLN 156 HB3 0.05 -0.06 -0.03 -0.04 2.02 1.93 1faqA15 GLN 156 HG2 0.05 -0.09 0.10 -0.04 2.40 2.41 1faqA15 GLN 156 HG3 0.05 0.12 0.27 -0.04 2.39 2.78 1faqA15 GLN 156 HE21 0.02 -0.07 -0.04 -0.04 6.97 6.84 1faqA15 GLN 156 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.63 1faqA15 LYS 157 H -0.10 -0.11 0.24 -0.55 8.42 7.90 1faqA15 LYS 157 HA 0.11 0.27 0.94 -0.75 4.32 4.90 1faqA15 LYS 157 HB2 -0.48 -0.01 0.09 -0.04 1.87 1.42 1faqA15 LYS 157 HB3 -0.30 -0.10 0.19 -0.04 1.79 1.54 1faqA15 LYS 157 HG2 0.03 0.06 -0.02 -0.04 1.46 1.48 1faqA15 LYS 157 HG3 -0.02 -0.05 -0.41 -0.04 1.46 0.93 1faqA15 LYS 157 HD2 -0.13 -0.03 -0.04 -0.04 1.69 1.45 1faqA15 LYS 157 HD3 -0.11 -0.01 -0.01 -0.04 1.68 1.52 1faqA15 LYS 157 HE2 0.00 0.03 -0.06 -0.04 2.99 2.93 1faqA15 LYS 157 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.91 1faqA15 PHE 158 H -0.57 0.12 0.15 -0.55 8.34 7.48 1faqA15 PHE 158 HA -2.25 0.18 0.52 -0.75 4.62 2.31 1faqA15 PHE 158 HB2 -0.45 0.03 0.19 -0.04 3.15 2.88 1faqA15 PHE 158 HB3 -0.61 0.04 0.18 -0.04 3.06 2.62 1faqA15 PHE 158 HD2 -0.24 0.05 -0.30 -0.04 7.28 6.75 1faqA15 PHE 158 HE2 -0.10 -0.01 -0.13 -0.04 7.38 7.09 1faqA15 PHE 158 HZ -0.10 0.03 -0.07 -0.04 7.32 7.13 1faqA15 LEU 159 H -0.18 0.40 -0.20 -0.55 8.37 7.84 1faqA15 LEU 159 HA -0.21 0.13 0.78 -0.75 4.35 4.29 1faqA15 LEU 159 HB2 -0.39 -0.11 -0.36 -0.04 1.64 0.73 1faqA15 LEU 159 HB3 -1.05 -0.01 -0.11 -0.04 1.64 0.43 1faqA15 LEU 159 HG -0.25 -0.01 -0.15 -0.04 1.64 1.20 1faqA15 LEU 159 HD13 -0.04 -0.06 -0.15 -0.04 0.93 0.64 1faqA15 LEU 159 HD23 -0.50 -0.02 -0.29 -0.04 0.89 0.05 1faqA15 LEU 160 H 0.09 0.12 0.01 -0.55 8.37 8.04 1faqA15 LEU 160 HA 0.10 0.22 0.82 -0.75 4.35 4.73 1faqA15 LEU 160 HB2 0.14 -0.02 0.09 -0.04 1.64 1.81 1faqA15 LEU 160 HB3 0.32 0.07 -0.05 -0.04 1.64 1.94 1faqA15 LEU 160 HG 0.15 -0.08 -0.10 -0.04 1.64 1.57 1faqA15 LEU 160 HD13 0.15 0.01 -0.26 -0.04 0.93 0.78 1faqA15 LEU 160 HD23 0.13 0.03 -0.06 -0.04 0.89 0.95 1faqA15 ASN 161 H 0.10 0.15 0.07 -0.55 8.53 8.31 1faqA15 ASN 161 HA 0.11 0.05 0.29 -0.75 4.76 4.46 1faqA15 ASN 161 HB2 -0.02 0.08 -0.09 -0.04 2.88 2.82 1faqA15 ASN 161 HB3 0.03 -0.01 0.10 -0.04 2.79 2.87 1faqA15 ASN 161 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.01 1faqA15 ASN 161 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 1faqA15 GLY 162 H 0.10 0.17 0.15 -0.55 8.43 8.30 1faqA15 GLY 162 HA2 -0.08 0.14 0.70 -0.51 4.01 4.27 1faqA15 GLY 162 HA3 0.07 -0.12 0.30 -0.51 4.01 3.75 1faqA15 PHE 163 H 0.04 0.12 0.05 -0.55 8.34 8.00 1faqA15 PHE 163 HA -0.07 0.17 0.64 -0.75 4.62 4.60 1faqA15 PHE 163 HB2 -0.58 0.20 0.07 -0.04 3.15 2.81 1faqA15 PHE 163 HB3 -0.48 -0.06 -0.04 -0.04 3.06 2.44 1faqA15 PHE 163 HD2 -0.05 -0.09 -0.37 -0.04 7.28 6.72 1faqA15 PHE 163 HE2 -0.01 -0.05 -0.07 -0.04 7.38 7.21 1faqA15 PHE 163 HZ -0.01 -0.01 0.00 -0.04 7.32 7.27 1faqA15 ARG 164 H 0.01 0.30 0.18 -0.55 8.46 8.39 1faqA15 ARG 164 HA 0.23 0.09 0.77 -0.75 4.34 4.68 1faqA15 ARG 164 HB2 -0.11 0.06 0.04 -0.04 1.90 1.86 1faqA15 ARG 164 HB3 0.11 -0.01 0.20 -0.04 1.80 2.06 1faqA15 ARG 164 HG2 -0.76 -0.04 -0.08 -0.04 1.67 0.74 1faqA15 ARG 164 HG3 -0.30 -0.01 0.06 -0.04 1.67 1.38 1faqA15 ARG 164 HD2 -0.52 0.05 -0.10 -0.04 3.22 2.61 1faqA15 ARG 164 HD3 -1.91 -0.07 -0.15 -0.04 3.22 1.05 1faqA15 CYS 165 H 0.09 0.12 0.17 -0.55 8.50 8.33 1faqA15 CYS 165 HA -0.41 0.35 0.66 -0.75 4.58 4.42 1faqA15 CYS 165 HB2 0.05 -0.11 0.17 -0.04 2.97 3.04 1faqA15 CYS 165 HB3 -0.15 -0.23 0.19 -0.04 2.97 2.74 1faqA15 GLN 166 H -0.14 0.18 0.13 -0.55 8.47 8.09 1faqA15 GLN 166 HA -0.06 0.20 0.59 -0.75 4.36 4.33 1faqA15 GLN 166 HB2 -0.05 0.08 0.09 -0.04 2.15 2.23 1faqA15 GLN 166 HB3 -0.07 0.03 0.04 -0.04 2.02 1.98 1faqA15 GLN 166 HG2 -0.07 -0.20 0.07 -0.04 2.40 2.15 1faqA15 GLN 166 HG3 -0.04 0.08 -0.15 -0.04 2.39 2.23 1faqA15 GLN 166 HE21 -0.02 0.03 -0.03 -0.04 6.97 6.91 1faqA15 GLN 166 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.63 1faqA15 THR 167 H -0.07 -0.17 -0.06 -0.55 8.28 7.43 1faqA15 THR 167 HA -0.01 0.30 0.88 -0.75 4.39 4.81 1faqA15 THR 167 HB -0.01 0.07 -0.06 -0.04 4.32 4.28 1faqA15 THR 167 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 1faqA15 CYS 168 H -0.02 -0.21 0.03 -0.55 8.50 7.74 1faqA15 CYS 168 HA 0.03 0.26 0.71 -0.75 4.58 4.84 1faqA15 CYS 168 HB2 0.08 -0.00 -0.12 -0.04 2.97 2.88 1faqA15 CYS 168 HB3 0.02 0.10 0.08 -0.04 2.97 3.13 1faqA15 GLY 169 H 0.03 -0.14 -0.32 -0.55 8.43 7.46 1faqA15 GLY 169 HA2 0.06 0.17 0.38 -0.51 4.01 4.11 1faqA15 GLY 169 HA3 0.09 0.12 0.46 -0.51 4.01 4.16 1faqA15 TYR 170 H 0.16 0.07 0.31 -0.55 8.29 8.27 1faqA15 TYR 170 HA 0.16 0.31 0.89 -0.75 4.56 5.17 1faqA15 TYR 170 HB2 0.14 -0.05 -0.12 -0.04 3.06 2.99 1faqA15 TYR 170 HB3 0.27 -0.00 0.04 -0.04 2.98 3.25 1faqA15 TYR 170 HD2 0.33 0.12 -0.03 -0.04 7.15 7.54 1faqA15 TYR 170 HE2 0.17 0.03 -0.01 -0.04 6.85 6.99 1faqA15 LYS 171 H -0.29 0.25 0.20 -0.55 8.42 8.02 1faqA15 LYS 171 HA 0.33 0.12 0.73 -0.75 4.32 4.75 1faqA15 LYS 171 HB2 -0.05 -0.07 -0.18 -0.04 1.87 1.52 1faqA15 LYS 171 HB3 0.31 0.04 -0.01 -0.04 1.79 2.09 1faqA15 LYS 171 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.36 1faqA15 LYS 171 HG3 -0.01 -0.06 -0.40 -0.04 1.46 0.95 1faqA15 LYS 171 HD2 -0.49 -0.07 0.30 -0.04 1.69 1.39 1faqA15 LYS 171 HD3 -0.13 -0.17 0.33 -0.04 1.68 1.67 1faqA15 LYS 171 HE2 -0.12 -0.10 0.15 -0.04 2.99 2.88 1faqA15 LYS 171 HE3 -0.07 0.03 0.11 -0.04 2.99 3.02 1faqA15 PHE 172 H 0.11 0.37 0.14 -0.55 8.34 8.41 1faqA15 PHE 172 HA -0.21 -0.13 0.51 -0.75 4.62 4.03 1faqA15 PHE 172 HB2 0.07 -0.08 0.11 -0.04 3.15 3.20 1faqA15 PHE 172 HB3 0.22 0.02 -0.47 -0.04 3.06 2.79 1faqA15 PHE 172 HD2 0.18 0.01 -0.31 -0.04 7.28 7.11 1faqA15 PHE 172 HE2 -0.94 0.08 -0.04 -0.04 7.38 6.43 1faqA15 PHE 172 HZ -0.65 -0.02 -0.07 -0.04 7.32 6.54 1faqA15 HIS 173 H -0.29 0.03 0.09 -0.55 8.41 7.69 1faqA15 HIS 173 HA 0.12 0.11 0.50 -0.75 4.63 4.60 1faqA15 HIS 173 HB2 0.03 -0.17 0.23 -0.04 3.26 3.31 1faqA15 HIS 173 HB3 0.01 0.13 0.17 -0.04 3.20 3.47 1faqA15 HIS 173 HD2 -0.09 0.00 -0.01 -0.04 6.97 6.83 1faqA15 HIS 173 HE1 -0.21 -0.02 0.11 -0.04 7.75 7.59 1faqA15 GLU 174 H 0.28 0.12 0.17 -0.55 8.60 8.63 1faqA15 GLU 174 HA 0.27 0.27 0.66 -0.75 4.29 4.73 1faqA15 GLU 174 HB2 0.19 -0.03 0.13 -0.04 2.09 2.34 1faqA15 GLU 174 HB3 0.20 0.02 0.00 -0.04 1.99 2.17 1faqA15 GLU 174 HG2 0.15 0.06 0.10 -0.04 2.34 2.61 1faqA15 GLU 174 HG3 0.13 0.01 0.03 -0.04 2.34 2.46 1faqA15 HIS 175 H 0.40 -0.06 -0.10 -0.55 8.41 8.11 1faqA15 HIS 175 HA 0.04 0.12 0.37 -0.75 4.63 4.40 1faqA15 HIS 175 HB2 0.16 -0.13 -0.04 -0.04 3.26 3.20 1faqA15 HIS 175 HB3 0.05 0.09 0.01 -0.04 3.20 3.31 1faqA15 HIS 175 HD2 0.02 -0.12 -0.04 -0.04 6.97 6.79 1faqA15 HIS 175 HE1 -0.04 0.03 0.00 -0.04 7.75 7.70 1faqA15 CYS 176 H 0.26 0.12 -0.88 -0.55 8.50 7.45 1faqA15 CYS 176 HA -0.12 0.15 0.79 -0.75 4.58 4.65 1faqA15 CYS 176 HB2 -0.80 0.08 -0.13 -0.04 2.97 2.08 1faqA15 CYS 176 HB3 -0.09 0.04 -0.04 -0.04 2.97 2.83 1faqA15 SER 177 H -0.38 0.03 -0.07 -0.55 8.46 7.49 1faqA15 SER 177 HA -0.65 0.05 0.28 -0.75 4.49 3.42 1faqA15 SER 177 HB2 -0.04 0.23 0.34 -0.04 3.95 4.44 1faqA15 SER 177 HB3 -0.10 -0.10 -0.20 -0.04 3.93 3.49 1faqA15 THR 178 H -0.11 0.20 0.03 -0.55 8.28 7.85 1faqA15 THR 178 HA -0.07 0.21 0.47 -0.75 4.39 4.25 1faqA15 THR 178 HB -0.04 0.08 0.03 -0.04 4.32 4.35 1faqA15 THR 178 HG23 -0.04 0.00 0.01 -0.04 1.22 1.14 1faqA15 LYS 179 H -0.10 -0.04 -0.15 -0.55 8.42 7.57 1faqA15 LYS 179 HA -0.04 0.11 0.30 -0.75 4.32 3.93 1faqA15 LYS 179 HB2 -0.08 -0.14 0.10 -0.04 1.87 1.71 1faqA15 LYS 179 HB3 -0.04 0.03 -0.03 -0.04 1.79 1.71 1faqA15 LYS 179 HG2 -0.02 0.03 0.05 -0.04 1.46 1.49 1faqA15 LYS 179 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 1faqA15 LYS 179 HD2 -0.04 -0.07 0.03 -0.04 1.69 1.57 1faqA15 LYS 179 HD3 -0.01 0.09 0.07 -0.04 1.68 1.78 1faqA15 LYS 179 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 1faqA15 LYS 179 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 1faqA15 VAL 180 H -0.13 0.02 -0.83 -0.55 8.24 6.75 1faqA15 VAL 180 HA -0.02 -0.07 0.28 -0.75 4.13 3.56 1faqA15 VAL 180 HB -0.03 0.19 0.10 -0.04 2.12 2.35 1faqA15 VAL 180 HG13 0.10 -0.03 -0.09 -0.04 0.97 0.90 1faqA15 VAL 180 HG23 -0.19 -0.09 -0.00 -0.04 0.95 0.62 1faqA15 PRO 181 HA -0.02 0.19 0.54 -0.51 4.44 4.64 1faqA15 PRO 181 HB2 -0.01 -0.01 0.15 -0.04 2.28 2.37 1faqA15 PRO 181 HB3 -0.01 0.08 0.15 -0.04 2.02 2.20 1faqA15 PRO 181 HG2 0.01 -0.10 0.19 -0.04 2.03 2.08 1faqA15 PRO 181 HG3 0.01 0.08 0.15 -0.04 2.03 2.23 1faqA15 PRO 181 HD2 0.01 -0.08 0.18 -0.04 3.68 3.76 1faqA15 PRO 181 HD3 0.00 0.27 0.23 -0.04 3.65 4.11 1faqA15 THR 182 H -0.02 0.11 0.14 -0.55 8.28 7.97 1faqA15 THR 182 HA -0.04 0.14 0.55 -0.75 4.39 4.29 1faqA15 THR 182 HB -0.04 0.02 0.13 -0.04 4.32 4.38 1faqA15 THR 182 HG23 -0.03 0.00 0.03 -0.04 1.22 1.18 1faqA15 MET 183 H -0.05 -0.07 -0.43 -0.55 8.47 7.37 1faqA15 MET 183 HA -0.17 -0.05 0.18 -0.75 4.52 3.73 1faqA15 MET 183 HB2 -0.13 0.10 -0.58 -0.04 2.15 1.50 1faqA15 MET 183 HB3 -0.26 0.10 -0.02 -0.04 2.03 1.81 1faqA15 MET 183 HG2 -1.41 -0.25 0.03 -0.04 2.63 0.96 1faqA15 MET 183 HG3 -0.13 0.00 -0.03 -0.04 2.56 2.36 1faqA15 MET 183 HE3 -0.18 -0.01 -0.09 -0.04 2.10 1.77 1faqA15 CYS 184 H -0.67 0.07 0.05 -0.55 8.50 7.40 1faqA15 CYS 184 HA -0.23 0.02 0.36 -0.75 4.58 3.98 1faqA15 CYS 184 HB2 -0.25 -0.00 0.21 -0.04 2.97 2.89 1faqA15 CYS 184 HB3 -0.07 0.03 0.09 -0.04 2.97 2.97 1faqA15 VAL 185 H -0.03 0.21 0.19 -0.55 8.24 8.05 1faqA15 VAL 185 HA -0.01 0.20 0.79 -0.75 4.13 4.35 1faqA15 VAL 185 HB -0.01 -0.08 0.16 -0.04 2.12 2.14 1faqA15 VAL 185 HG13 -0.04 -0.00 0.03 -0.04 0.97 0.92 1faqA15 VAL 185 HG23 -0.06 0.00 -0.18 -0.04 0.95 0.67 1faqA15 ASP 186 H 0.06 0.14 -0.37 -0.55 8.40 7.69 1faqA15 ASP 186 HA 0.27 0.03 0.42 -0.75 4.63 4.60 1faqA15 ASP 186 HB2 0.07 -0.04 0.04 -0.04 2.71 2.74 1faqA15 ASP 186 HB3 0.10 0.02 0.07 -0.04 2.70 2.85 1faqA15 TRP 187 H 0.15 0.07 0.08 -0.55 7.97 7.72 1faqA15 TRP 187 HA -0.00 0.19 0.48 -0.75 4.62 4.53 1faqA15 TRP 187 HB2 0.00 -0.02 0.05 -0.04 3.23 3.22 1faqA15 TRP 187 HB3 -0.00 0.16 -0.22 -0.04 3.23 3.12 1faqA15 TRP 187 HD1 0.01 0.00 0.05 -0.04 7.22 7.24 1faqA15 TRP 187 HE1 0.01 -0.01 0.02 -0.04 10.20 10.19 1faqA15 TRP 187 HE3 0.00 0.01 0.02 -0.04 7.59 7.58 1faqA15 TRP 187 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 1faqA15 TRP 187 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.09 1faqA15 TRP 187 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15