============================================================================= 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 -1.695 -6.473 -1.934 -99.200 -91.000 PHE 6 1.000 0.231 -5.196 2.065 -99.200 -91.000 PHE 11 1.000 5.462 4.371 -4.424 -99.200 -91.000 PHE 16 1.000 -0.754 10.599 -10.242 -99.200 -91.000 PHE 23 1.000 1.171 13.556 -3.940 -99.200 -91.000 PHE 28 1.000 4.249 0.837 4.648 -99.200 -91.000 TYR 35 0.840 -3.277 -1.715 -4.114 -99.200 -91.000 PHE 37 1.000 -1.819 0.483 0.967 -99.200 -91.000 HIS 38 0.900 -1.464 8.202 -0.163 -99.200 -91.000 HIS 40 0.900 -6.340 8.769 5.196 -99.200 -91.000 TRP 52 1.040 -5.647 -7.876 -11.366 -99.200 -91.000 TRP6 52 1.020 -7.897 -8.526 -11.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA9 LEU 136 HA 0.01 -0.08 0.20 -0.75 4.35 3.73 1faqA9 LEU 136 HB2 0.01 0.01 0.04 -0.04 1.64 1.66 1faqA9 LEU 136 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.49 1faqA9 LEU 136 HG 0.01 -0.01 -0.03 -0.04 1.64 1.58 1faqA9 LEU 136 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1faqA9 LEU 136 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 1faqA9 THR 137 H 0.02 0.11 0.08 -0.55 8.28 7.94 1faqA9 THR 137 HA 0.03 0.09 0.73 -0.75 4.39 4.49 1faqA9 THR 137 HB 0.04 0.00 0.15 -0.04 4.32 4.47 1faqA9 THR 137 HG23 0.07 0.01 -0.01 -0.04 1.22 1.25 1faqA9 THR 138 H 0.03 0.16 0.23 -0.55 8.28 8.15 1faqA9 THR 138 HA 0.02 0.25 0.87 -0.75 4.39 4.78 1faqA9 THR 138 HB 0.02 -0.29 0.07 -0.04 4.32 4.08 1faqA9 THR 138 HG23 0.02 0.01 0.08 -0.04 1.22 1.28 1faqA9 HIS 139 H 0.08 0.00 0.11 -0.55 8.41 8.06 1faqA9 HIS 139 HA -0.16 -0.01 0.46 -0.75 4.63 4.17 1faqA9 HIS 139 HB2 -0.03 0.07 0.07 -0.04 3.26 3.33 1faqA9 HIS 139 HB3 -0.12 0.05 -0.06 -0.04 3.20 3.03 1faqA9 HIS 139 HD2 0.47 0.09 -0.03 -0.04 6.97 7.46 1faqA9 HIS 139 HE1 -0.17 -0.07 0.05 -0.04 7.75 7.52 1faqA9 ASN 140 H -1.18 0.19 0.21 -0.55 8.53 7.20 1faqA9 ASN 140 HA -0.46 0.18 0.52 -0.75 4.76 4.25 1faqA9 ASN 140 HB2 -0.17 0.12 -0.33 -0.04 2.88 2.46 1faqA9 ASN 140 HB3 -0.22 -0.30 0.03 -0.04 2.79 2.26 1faqA9 ASN 140 HD21 -0.06 -0.17 -0.01 -0.04 7.03 6.74 1faqA9 ASN 140 HD22 -0.03 0.07 -0.02 -0.04 7.74 7.72 1faqA9 PHE 141 H -0.09 0.25 0.02 -0.55 8.34 7.97 1faqA9 PHE 141 HA 0.03 0.09 0.35 -0.75 4.62 4.33 1faqA9 PHE 141 HB2 0.09 0.01 0.02 -0.04 3.15 3.24 1faqA9 PHE 141 HB3 0.10 0.02 -0.10 -0.04 3.06 3.05 1faqA9 PHE 141 HD2 0.07 0.01 -0.12 -0.04 7.28 7.20 1faqA9 PHE 141 HE2 0.10 0.03 -0.11 -0.04 7.38 7.36 1faqA9 PHE 141 HZ 0.26 0.04 -0.09 -0.04 7.32 7.49 1faqA9 ALA 142 H 0.06 0.35 0.10 -0.55 8.40 8.37 1faqA9 ALA 142 HA 0.06 0.18 0.99 -0.75 4.34 4.81 1faqA9 ALA 142 HB3 -0.06 0.00 0.04 -0.04 1.41 1.35 1faqA9 ARG 143 H -0.18 0.14 0.14 -0.55 8.46 8.01 1faqA9 ARG 143 HA -1.28 0.38 0.69 -0.75 4.34 3.38 1faqA9 ARG 143 HB2 -0.56 -0.03 0.14 -0.04 1.90 1.40 1faqA9 ARG 143 HB3 -0.27 -0.03 0.16 -0.04 1.80 1.61 1faqA9 ARG 143 HG2 -0.43 0.04 -0.07 -0.04 1.67 1.16 1faqA9 ARG 143 HG3 -1.04 0.03 0.02 -0.04 1.67 0.64 1faqA9 ARG 143 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.19 1faqA9 ARG 143 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.13 1faqA9 LYS 144 H -0.43 0.41 0.29 -0.55 8.42 8.13 1faqA9 LYS 144 HA -0.20 0.08 0.43 -0.75 4.32 3.88 1faqA9 LYS 144 HB2 -0.20 -0.04 0.15 -0.04 1.87 1.73 1faqA9 LYS 144 HB3 -0.23 0.09 -0.46 -0.04 1.79 1.15 1faqA9 LYS 144 HG2 -0.46 0.11 -0.30 -0.04 1.46 0.76 1faqA9 LYS 144 HG3 -0.31 -0.01 -0.11 -0.04 1.46 1.00 1faqA9 LYS 144 HD2 -0.39 -0.03 -0.10 -0.04 1.69 1.13 1faqA9 LYS 144 HD3 -0.37 0.17 -0.10 -0.04 1.68 1.33 1faqA9 LYS 144 HE2 -0.82 -0.03 -0.82 -0.04 2.99 1.28 1faqA9 LYS 144 HE3 -1.55 -0.01 -0.27 -0.04 2.99 1.12 1faqA9 THR 145 H -0.19 0.21 0.14 -0.55 8.28 7.88 1faqA9 THR 145 HA -0.04 0.09 0.85 -0.75 4.39 4.53 1faqA9 THR 145 HB -0.06 0.02 0.00 -0.04 4.32 4.24 1faqA9 THR 145 HG23 0.04 -0.02 -0.11 -0.04 1.22 1.08 1faqA9 PHE 146 H 0.32 0.12 -0.06 -0.55 8.34 8.16 1faqA9 PHE 146 HA -0.03 0.08 0.66 -0.75 4.62 4.58 1faqA9 PHE 146 HB2 -0.02 0.04 0.11 -0.04 3.15 3.24 1faqA9 PHE 146 HB3 -0.01 0.10 -0.01 -0.04 3.06 3.09 1faqA9 PHE 146 HD2 -0.02 -0.03 -0.19 -0.04 7.28 7.00 1faqA9 PHE 146 HE2 -0.05 0.04 -0.08 -0.04 7.38 7.25 1faqA9 PHE 146 HZ -0.09 -0.07 -0.17 -0.04 7.32 6.96 1faqA9 LEU 147 H 0.02 0.17 0.14 -0.55 8.37 8.15 1faqA9 LEU 147 HA 0.02 0.05 0.35 -0.75 4.35 4.01 1faqA9 LEU 147 HB2 0.01 -0.02 0.15 -0.04 1.64 1.73 1faqA9 LEU 147 HB3 0.02 0.02 -0.05 -0.04 1.64 1.59 1faqA9 LEU 147 HG -0.01 0.00 0.02 -0.04 1.64 1.62 1faqA9 LEU 147 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1faqA9 LEU 147 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.76 1faqA9 LYS 148 H 0.10 -0.02 -0.23 -0.55 8.42 7.72 1faqA9 LYS 148 HA 0.03 0.18 0.79 -0.75 4.32 4.57 1faqA9 LYS 148 HB2 0.08 -0.03 -0.02 -0.04 1.87 1.85 1faqA9 LYS 148 HB3 0.05 0.06 0.03 -0.04 1.79 1.89 1faqA9 LYS 148 HG2 0.04 -0.08 -0.22 -0.04 1.46 1.15 1faqA9 LYS 148 HG3 0.04 0.02 -0.04 -0.04 1.46 1.44 1faqA9 LYS 148 HD2 0.03 -0.01 0.09 -0.04 1.69 1.75 1faqA9 LYS 148 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 1faqA9 LYS 148 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 1faqA9 LYS 148 HE3 0.03 -0.00 0.03 -0.04 2.99 3.00 1faqA9 LEU 149 H 0.02 0.09 0.12 -0.55 8.37 8.05 1faqA9 LEU 149 HA -0.08 0.03 0.46 -0.75 4.35 4.01 1faqA9 LEU 149 HB2 0.00 -0.02 0.18 -0.04 1.64 1.75 1faqA9 LEU 149 HB3 0.04 0.02 0.06 -0.04 1.64 1.72 1faqA9 LEU 149 HG -0.05 -0.01 0.04 -0.04 1.64 1.58 1faqA9 LEU 149 HD13 -0.42 -0.01 0.07 -0.04 0.93 0.52 1faqA9 LEU 149 HD23 -0.13 -0.00 0.03 -0.04 0.89 0.75 1faqA9 ALA 150 H -0.21 0.13 0.28 -0.55 8.40 8.06 1faqA9 ALA 150 HA -0.03 0.25 0.83 -0.75 4.34 4.64 1faqA9 ALA 150 HB3 -0.47 0.02 0.06 -0.04 1.41 0.98 1faqA9 PHE 151 H -0.09 0.25 0.08 -0.55 8.34 8.03 1faqA9 PHE 151 HA -0.06 -0.04 0.59 -0.75 4.62 4.35 1faqA9 PHE 151 HB2 -0.04 -0.02 -0.11 -0.04 3.15 2.93 1faqA9 PHE 151 HB3 -0.03 0.10 -0.23 -0.04 3.06 2.85 1faqA9 PHE 151 HD2 0.01 -0.00 -0.54 -0.04 7.28 6.71 1faqA9 PHE 151 HE2 0.06 -0.04 -0.08 -0.04 7.38 7.28 1faqA9 PHE 151 HZ 0.05 -0.03 -0.03 -0.04 7.32 7.28 1faqA9 CYS 152 H -0.06 0.50 -0.11 -0.55 8.50 8.29 1faqA9 CYS 152 HA -0.17 0.20 0.59 -0.75 4.58 4.44 1faqA9 CYS 152 HB2 -0.35 0.05 0.14 -0.04 2.97 2.76 1faqA9 CYS 152 HB3 0.07 -0.12 0.27 -0.04 2.97 3.16 1faqA9 ASP 153 H -0.10 0.29 0.31 -0.55 8.40 8.35 1faqA9 ASP 153 HA 0.01 0.10 0.29 -0.75 4.63 4.27 1faqA9 ASP 153 HB2 0.03 0.04 0.11 -0.04 2.71 2.86 1faqA9 ASP 153 HB3 -0.01 0.04 0.16 -0.04 2.70 2.85 1faqA9 ILE 154 H -0.02 -0.12 -0.50 -0.55 8.25 7.05 1faqA9 ILE 154 HA 0.01 0.21 0.66 -0.75 4.18 4.31 1faqA9 ILE 154 HB 0.04 -0.20 -0.02 -0.04 1.89 1.68 1faqA9 ILE 154 HG12 0.00 -0.07 -0.15 -0.04 1.49 1.23 1faqA9 ILE 154 HG13 -0.09 -0.04 0.00 -0.04 1.21 1.05 1faqA9 ILE 154 HG23 0.02 0.00 -0.00 -0.04 0.93 0.90 1faqA9 ILE 154 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.81 1faqA9 CYS 155 H 0.04 -0.05 -0.14 -0.55 8.50 7.81 1faqA9 CYS 155 HA 0.00 0.21 0.78 -0.75 4.58 4.82 1faqA9 CYS 155 HB2 0.12 -0.06 0.27 -0.04 2.97 3.25 1faqA9 CYS 155 HB3 -0.05 0.02 0.12 -0.04 2.97 3.02 1faqA9 GLN 156 H 0.02 -0.06 0.23 -0.55 8.47 8.12 1faqA9 GLN 156 HA 0.02 0.10 0.29 -0.75 4.36 4.02 1faqA9 GLN 156 HB2 -0.02 -0.08 -0.40 -0.04 2.15 1.61 1faqA9 GLN 156 HB3 0.01 -0.07 -0.03 -0.04 2.02 1.89 1faqA9 GLN 156 HG2 0.00 0.13 0.25 -0.04 2.40 2.74 1faqA9 GLN 156 HG3 -0.01 -0.04 0.10 -0.04 2.39 2.40 1faqA9 GLN 156 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 1faqA9 GLN 156 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 1faqA9 LYS 157 H -0.03 -0.11 0.21 -0.55 8.42 7.94 1faqA9 LYS 157 HA 0.23 0.28 0.93 -0.75 4.32 5.00 1faqA9 LYS 157 HB2 -0.30 0.02 0.11 -0.04 1.87 1.65 1faqA9 LYS 157 HB3 0.11 -0.08 0.21 -0.04 1.79 1.99 1faqA9 LYS 157 HG2 -0.01 -0.11 -0.30 -0.04 1.46 0.99 1faqA9 LYS 157 HG3 -0.01 0.01 -0.03 -0.04 1.46 1.39 1faqA9 LYS 157 HD2 0.15 0.04 0.05 -0.04 1.69 1.88 1faqA9 LYS 157 HD3 0.06 0.06 -0.13 -0.04 1.68 1.62 1faqA9 LYS 157 HE2 0.11 -0.03 0.00 -0.04 2.99 3.03 1faqA9 LYS 157 HE3 0.12 0.01 0.01 -0.04 2.99 3.09 1faqA9 PHE 158 H 0.20 0.09 0.16 -0.55 8.34 8.24 1faqA9 PHE 158 HA -1.25 0.33 0.58 -0.75 4.62 3.53 1faqA9 PHE 158 HB2 -0.51 0.04 0.13 -0.04 3.15 2.77 1faqA9 PHE 158 HB3 -0.49 0.01 0.17 -0.04 3.06 2.71 1faqA9 PHE 158 HD2 -0.10 0.05 -0.28 -0.04 7.28 6.92 1faqA9 PHE 158 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 1faqA9 PHE 158 HZ -0.04 0.02 -0.06 -0.04 7.32 7.20 1faqA9 LEU 159 H -0.26 0.36 -0.33 -0.55 8.37 7.60 1faqA9 LEU 159 HA -0.17 0.10 0.78 -0.75 4.35 4.30 1faqA9 LEU 159 HB2 -0.34 -0.11 -0.45 -0.04 1.64 0.70 1faqA9 LEU 159 HB3 -0.69 0.00 -0.11 -0.04 1.64 0.81 1faqA9 LEU 159 HG -0.53 0.01 -0.36 -0.04 1.64 0.73 1faqA9 LEU 159 HD13 -0.38 -0.08 -0.24 -0.04 0.93 0.19 1faqA9 LEU 159 HD23 -0.72 -0.01 -0.12 -0.04 0.89 0.00 1faqA9 LEU 160 H 0.11 0.08 -0.05 -0.55 8.37 7.97 1faqA9 LEU 160 HA 0.19 0.25 0.84 -0.75 4.35 4.87 1faqA9 LEU 160 HB2 0.19 -0.07 0.16 -0.04 1.64 1.88 1faqA9 LEU 160 HB3 0.46 0.04 -0.12 -0.04 1.64 1.98 1faqA9 LEU 160 HG 0.26 0.02 -0.28 -0.04 1.64 1.60 1faqA9 LEU 160 HD13 0.15 0.04 -0.01 -0.04 0.93 1.07 1faqA9 LEU 160 HD23 0.22 -0.02 -0.08 -0.04 0.89 0.97 1faqA9 ASN 161 H 0.15 0.13 0.11 -0.55 8.53 8.37 1faqA9 ASN 161 HA 0.09 0.19 0.64 -0.75 4.76 4.92 1faqA9 ASN 161 HB2 0.06 -0.04 0.21 -0.04 2.88 3.07 1faqA9 ASN 161 HB3 -0.02 0.09 0.01 -0.04 2.79 2.83 1faqA9 ASN 161 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 1faqA9 ASN 161 HD22 0.02 0.02 0.01 -0.04 7.74 7.74 1faqA9 GLY 162 H 0.18 0.17 0.26 -0.55 8.43 8.49 1faqA9 GLY 162 HA2 0.14 0.13 0.81 -0.51 4.01 4.59 1faqA9 GLY 162 HA3 0.13 -0.05 0.30 -0.51 4.01 3.88 1faqA9 PHE 163 H -0.00 0.35 0.22 -0.55 8.34 8.35 1faqA9 PHE 163 HA -0.09 0.31 0.73 -0.75 4.62 4.82 1faqA9 PHE 163 HB2 -0.58 0.08 0.08 -0.04 3.15 2.69 1faqA9 PHE 163 HB3 -0.10 -0.08 -0.12 -0.04 3.06 2.72 1faqA9 PHE 163 HD2 -0.04 -0.08 -0.46 -0.04 7.28 6.67 1faqA9 PHE 163 HE2 -0.00 -0.01 -0.07 -0.04 7.38 7.25 1faqA9 PHE 163 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1faqA9 ARG 164 H -0.06 0.38 0.20 -0.55 8.46 8.43 1faqA9 ARG 164 HA 0.14 0.18 0.90 -0.75 4.34 4.80 1faqA9 ARG 164 HB2 0.15 0.18 0.05 -0.04 1.90 2.24 1faqA9 ARG 164 HB3 0.37 -0.11 0.05 -0.04 1.80 2.07 1faqA9 ARG 164 HG2 -0.44 -0.01 -0.08 -0.04 1.67 1.10 1faqA9 ARG 164 HG3 -0.13 -0.06 0.16 -0.04 1.67 1.61 1faqA9 ARG 164 HD2 -0.12 -0.03 -0.13 -0.04 3.22 2.91 1faqA9 ARG 164 HD3 -0.00 0.02 -0.47 -0.04 3.22 2.73 1faqA9 CYS 165 H 0.16 0.20 0.22 -0.55 8.50 8.54 1faqA9 CYS 165 HA -0.17 0.08 0.44 -0.75 4.58 4.18 1faqA9 CYS 165 HB2 -0.49 0.30 0.29 -0.04 2.97 3.03 1faqA9 CYS 165 HB3 0.12 -0.23 0.34 -0.04 2.97 3.16 1faqA9 GLN 166 H -0.06 0.21 0.11 -0.55 8.47 8.18 1faqA9 GLN 166 HA 0.02 0.18 0.54 -0.75 4.36 4.34 1faqA9 GLN 166 HB2 -0.03 0.01 0.08 -0.04 2.15 2.17 1faqA9 GLN 166 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 1faqA9 GLN 166 HG2 -0.00 0.03 0.12 -0.04 2.40 2.51 1faqA9 GLN 166 HG3 -0.02 0.00 0.00 -0.04 2.39 2.33 1faqA9 GLN 166 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.88 1faqA9 GLN 166 HE22 -0.03 0.01 0.00 -0.04 7.69 7.63 1faqA9 THR 167 H 0.02 -0.19 -0.51 -0.55 8.28 7.05 1faqA9 THR 167 HA 0.03 0.28 0.90 -0.75 4.39 4.84 1faqA9 THR 167 HB 0.04 0.03 -0.04 -0.04 4.32 4.31 1faqA9 THR 167 HG23 0.01 0.03 0.00 -0.04 1.22 1.22 1faqA9 CYS 168 H 0.10 -0.18 0.06 -0.55 8.50 7.92 1faqA9 CYS 168 HA 0.14 0.30 0.85 -0.75 4.58 5.11 1faqA9 CYS 168 HB2 0.18 0.11 0.03 -0.04 2.97 3.25 1faqA9 CYS 168 HB3 0.13 -0.04 -0.01 -0.04 2.97 3.00 1faqA9 GLY 169 H 0.14 -0.06 0.08 -0.55 8.43 8.05 1faqA9 GLY 169 HA2 0.14 0.09 0.34 -0.51 4.01 4.06 1faqA9 GLY 169 HA3 0.15 0.18 0.72 -0.51 4.01 4.55 1faqA9 TYR 170 H 0.27 0.01 0.32 -0.55 8.29 8.34 1faqA9 TYR 170 HA 0.18 0.26 0.81 -0.75 4.56 5.06 1faqA9 TYR 170 HB2 0.34 -0.07 0.13 -0.04 3.06 3.42 1faqA9 TYR 170 HB3 0.25 -0.05 0.13 -0.04 2.98 3.26 1faqA9 TYR 170 HD2 0.46 0.05 -0.00 -0.04 7.15 7.62 1faqA9 TYR 170 HE2 0.03 0.07 0.00 -0.04 6.85 6.92 1faqA9 LYS 171 H -0.50 0.23 0.19 -0.55 8.42 7.79 1faqA9 LYS 171 HA 0.11 0.16 0.64 -0.75 4.32 4.47 1faqA9 LYS 171 HB2 -0.33 -0.05 -0.07 -0.04 1.87 1.37 1faqA9 LYS 171 HB3 0.16 0.13 -0.21 -0.04 1.79 1.83 1faqA9 LYS 171 HG2 -0.12 -0.00 0.04 -0.04 1.46 1.34 1faqA9 LYS 171 HG3 -0.22 -0.06 0.05 -0.04 1.46 1.18 1faqA9 LYS 171 HD2 -0.27 -0.28 -0.02 -0.04 1.69 1.08 1faqA9 LYS 171 HD3 -0.14 0.05 -0.09 -0.04 1.68 1.46 1faqA9 LYS 171 HE2 0.03 0.12 0.00 -0.04 2.99 3.10 1faqA9 LYS 171 HE3 -0.01 0.12 0.11 -0.04 2.99 3.16 1faqA9 PHE 172 H -0.22 0.39 0.21 -0.55 8.34 8.18 1faqA9 PHE 172 HA -0.39 -0.04 0.53 -0.75 4.62 3.96 1faqA9 PHE 172 HB2 -0.07 -0.12 0.08 -0.04 3.15 3.00 1faqA9 PHE 172 HB3 -0.24 0.13 -0.27 -0.04 3.06 2.64 1faqA9 PHE 172 HD2 0.14 -0.09 -0.37 -0.04 7.28 6.92 1faqA9 PHE 172 HE2 0.27 -0.09 -0.18 -0.04 7.38 7.34 1faqA9 PHE 172 HZ -0.21 -0.05 -0.00 -0.04 7.32 7.01 1faqA9 HIS 173 H -0.22 0.06 0.06 -0.55 8.41 7.77 1faqA9 HIS 173 HA 0.15 0.19 0.52 -0.75 4.63 4.73 1faqA9 HIS 173 HB2 0.16 -0.17 0.22 -0.04 3.26 3.43 1faqA9 HIS 173 HB3 0.11 0.12 0.15 -0.04 3.20 3.54 1faqA9 HIS 173 HD2 -0.02 0.01 -0.05 -0.04 6.97 6.87 1faqA9 HIS 173 HE1 -0.16 -0.00 0.11 -0.04 7.75 7.65 1faqA9 GLU 174 H 0.32 0.16 0.14 -0.55 8.60 8.68 1faqA9 GLU 174 HA 0.15 0.22 0.70 -0.75 4.29 4.61 1faqA9 GLU 174 HB2 0.11 0.01 0.09 -0.04 2.09 2.26 1faqA9 GLU 174 HB3 0.01 0.05 0.11 -0.04 1.99 2.11 1faqA9 GLU 174 HG2 0.17 -0.08 -0.03 -0.04 2.34 2.36 1faqA9 GLU 174 HG3 0.08 0.06 0.02 -0.04 2.34 2.46 1faqA9 HIS 175 H 0.38 0.03 -0.09 -0.55 8.41 8.20 1faqA9 HIS 175 HA 0.02 0.16 0.53 -0.75 4.63 4.59 1faqA9 HIS 175 HB2 0.08 -0.09 0.02 -0.04 3.26 3.23 1faqA9 HIS 175 HB3 0.02 0.12 0.17 -0.04 3.20 3.47 1faqA9 HIS 175 HD2 -0.01 0.06 0.03 -0.04 6.97 7.01 1faqA9 HIS 175 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 1faqA9 CYS 176 H 0.15 0.13 -1.05 -0.55 8.50 7.18 1faqA9 CYS 176 HA -0.15 0.23 0.47 -0.75 4.58 4.38 1faqA9 CYS 176 HB2 -0.54 0.05 -0.00 -0.04 2.97 2.43 1faqA9 CYS 176 HB3 -0.07 0.11 -0.03 -0.04 2.97 2.93 1faqA9 SER 177 H -0.07 0.09 -0.04 -0.55 8.46 7.90 1faqA9 SER 177 HA -0.30 0.25 0.83 -0.75 4.49 4.52 1faqA9 SER 177 HB2 -0.07 0.03 -0.02 -0.04 3.95 3.85 1faqA9 SER 177 HB3 0.07 0.05 0.04 -0.04 3.93 4.04 1faqA9 THR 178 H -0.09 0.02 0.10 -0.55 8.28 7.75 1faqA9 THR 178 HA -0.09 0.20 0.62 -0.75 4.39 4.37 1faqA9 THR 178 HB -0.07 -0.01 0.03 -0.04 4.32 4.23 1faqA9 THR 178 HG23 -0.05 0.02 0.02 -0.04 1.22 1.16 1faqA9 LYS 179 H -0.11 -0.08 -0.28 -0.55 8.42 7.40 1faqA9 LYS 179 HA -0.06 0.20 0.54 -0.75 4.32 4.25 1faqA9 LYS 179 HB2 -0.06 -0.06 -0.06 -0.04 1.87 1.65 1faqA9 LYS 179 HB3 -0.05 0.06 0.12 -0.04 1.79 1.88 1faqA9 LYS 179 HG2 -0.04 0.05 -0.02 -0.04 1.46 1.41 1faqA9 LYS 179 HG3 -0.04 -0.08 -0.15 -0.04 1.46 1.15 1faqA9 LYS 179 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1faqA9 LYS 179 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 1faqA9 LYS 179 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1faqA9 LYS 179 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1faqA9 VAL 180 H -0.12 0.12 -0.99 -0.55 8.24 6.71 1faqA9 VAL 180 HA -0.10 0.07 0.40 -0.75 4.13 3.74 1faqA9 VAL 180 HB -0.04 0.02 0.04 -0.04 2.12 2.10 1faqA9 VAL 180 HG13 0.03 0.02 -0.09 -0.04 0.97 0.88 1faqA9 VAL 180 HG23 -0.32 -0.10 -0.18 -0.04 0.95 0.32 1faqA9 PRO 181 HA -0.08 0.10 0.36 -0.51 4.44 4.31 1faqA9 PRO 181 HB2 -0.11 -0.05 0.12 -0.04 2.28 2.20 1faqA9 PRO 181 HB3 -0.07 0.03 0.07 -0.04 2.02 2.01 1faqA9 PRO 181 HG2 -0.10 0.05 -0.06 -0.04 2.03 1.87 1faqA9 PRO 181 HG3 -0.06 0.04 0.05 -0.04 2.03 2.02 1faqA9 PRO 181 HD2 -0.07 0.00 0.09 -0.04 3.68 3.66 1faqA9 PRO 181 HD3 -0.06 0.41 0.32 -0.04 3.65 4.28 1faqA9 THR 182 H -0.12 0.07 0.08 -0.55 8.28 7.77 1faqA9 THR 182 HA -0.14 0.02 0.38 -0.75 4.39 3.89 1faqA9 THR 182 HB -0.11 -0.03 0.13 -0.04 4.32 4.27 1faqA9 THR 182 HG23 -0.19 -0.02 0.11 -0.04 1.22 1.08 1faqA9 MET 183 H -0.26 0.13 0.25 -0.55 8.47 8.04 1faqA9 MET 183 HA -0.50 0.18 0.85 -0.75 4.52 4.29 1faqA9 MET 183 HB2 -0.51 0.22 -0.06 -0.04 2.15 1.75 1faqA9 MET 183 HB3 -1.52 -0.13 -0.06 -0.04 2.03 0.29 1faqA9 MET 183 HG2 -1.19 -0.06 -0.01 -0.04 2.63 1.33 1faqA9 MET 183 HG3 -0.86 -0.16 0.08 -0.04 2.56 1.57 1faqA9 MET 183 HE3 -0.29 -0.01 0.02 -0.04 2.10 1.78 1faqA9 CYS 184 H -0.43 0.08 0.06 -0.55 8.50 7.66 1faqA9 CYS 184 HA -0.04 0.01 0.16 -0.75 4.58 3.96 1faqA9 CYS 184 HB2 -0.37 -0.09 -0.45 -0.04 2.97 2.02 1faqA9 CYS 184 HB3 -0.07 -0.02 0.00 -0.04 2.97 2.84 1faqA9 VAL 185 H 0.00 -0.03 0.01 -0.55 8.24 7.67 1faqA9 VAL 185 HA 0.02 -0.05 0.33 -0.75 4.13 3.68 1faqA9 VAL 185 HB -0.04 0.27 0.10 -0.04 2.12 2.41 1faqA9 VAL 185 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 1faqA9 VAL 185 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 1faqA9 ASP 186 H 0.06 0.01 -0.01 -0.55 8.40 7.91 1faqA9 ASP 186 HA 0.08 -0.07 0.31 -0.75 4.63 4.20 1faqA9 ASP 186 HB2 0.06 -0.01 0.02 -0.04 2.71 2.73 1faqA9 ASP 186 HB3 0.05 -0.04 -0.00 -0.04 2.70 2.67 1faqA9 TRP 187 H 0.18 0.08 -0.11 -0.55 7.97 7.57 1faqA9 TRP 187 HA -0.01 0.22 0.47 -0.75 4.62 4.55 1faqA9 TRP 187 HB2 -0.03 0.28 -0.46 -0.04 3.23 2.98 1faqA9 TRP 187 HB3 -0.01 -0.11 -0.12 -0.04 3.23 2.95 1faqA9 TRP 187 HD1 0.02 -0.02 0.00 -0.04 7.22 7.18 1faqA9 TRP 187 HE1 0.02 -0.02 0.01 -0.04 10.20 10.17 1faqA9 TRP 187 HE3 -0.01 0.22 0.09 -0.04 7.59 7.85 1faqA9 TRP 187 HZ2 0.01 -0.03 0.01 -0.04 7.44 7.39 1faqA9 TRP 187 HZ3 -0.01 -0.01 0.02 -0.04 7.13 7.09 1faqA9 TRP 187 HH2 -0.00 -0.03 0.01 -0.04 7.19 7.13