============================================================================= 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 -1.303 -6.461 -1.294 -99.200 -91.000 PHE 6 1.000 0.357 -4.922 2.595 -99.200 -91.000 PHE 11 1.000 4.826 4.405 -4.197 -99.200 -91.000 PHE 16 1.000 -1.044 9.951 -10.509 -99.200 -91.000 PHE 23 1.000 1.107 13.328 -4.446 -99.200 -91.000 PHE 28 1.000 4.162 1.563 5.085 -99.200 -91.000 TYR 35 0.840 -3.179 -2.089 -4.658 -99.200 -91.000 PHE 37 1.000 -1.770 0.581 1.177 -99.200 -91.000 HIS 38 0.900 -1.680 8.323 -0.225 -99.200 -91.000 HIS 40 0.900 -6.849 9.180 4.752 -99.200 -91.000 TRP 52 1.040 -8.804 -19.625 -6.351 -99.200 -91.000 TRP6 52 1.020 -8.919 -20.381 -4.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA24 LEU 136 HA 0.11 0.01 0.08 -0.75 4.35 3.79 1faqA24 LEU 136 HB2 0.06 -0.02 0.01 -0.04 1.64 1.65 1faqA24 LEU 136 HB3 0.13 -0.03 0.09 -0.04 1.64 1.79 1faqA24 LEU 136 HG 0.06 0.02 0.01 -0.04 1.64 1.68 1faqA24 LEU 136 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1faqA24 LEU 136 HD23 0.16 -0.00 -0.06 -0.04 0.89 0.95 1faqA24 THR 137 H 0.06 0.16 0.06 -0.55 8.28 8.02 1faqA24 THR 137 HA 0.06 0.09 0.64 -0.75 4.39 4.42 1faqA24 THR 137 HB 0.03 0.01 0.06 -0.04 4.32 4.38 1faqA24 THR 137 HG23 0.03 0.02 0.01 -0.04 1.22 1.23 1faqA24 THR 138 H 0.03 0.09 0.13 -0.55 8.28 7.99 1faqA24 THR 138 HA 0.02 -0.03 0.31 -0.75 4.39 3.94 1faqA24 THR 138 HB 0.02 0.12 0.18 -0.04 4.32 4.60 1faqA24 THR 138 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.98 1faqA24 HIS 139 H 0.07 0.19 0.04 -0.55 8.41 8.17 1faqA24 HIS 139 HA -0.11 -0.14 0.30 -0.75 4.63 3.93 1faqA24 HIS 139 HB2 -0.01 0.35 -0.07 -0.04 3.26 3.49 1faqA24 HIS 139 HB3 0.04 0.07 -0.26 -0.04 3.20 3.00 1faqA24 HIS 139 HD2 0.24 0.05 -0.05 -0.04 6.97 7.16 1faqA24 HIS 139 HE1 -0.30 -0.10 0.03 -0.04 7.75 7.34 1faqA24 ASN 140 H -0.69 0.13 0.17 -0.55 8.53 7.59 1faqA24 ASN 140 HA -0.15 0.28 0.76 -0.75 4.76 4.89 1faqA24 ASN 140 HB2 -0.09 -0.03 -0.22 -0.04 2.88 2.50 1faqA24 ASN 140 HB3 -0.17 -0.26 0.05 -0.04 2.79 2.38 1faqA24 ASN 140 HD21 -0.01 0.06 0.01 -0.04 7.03 7.06 1faqA24 ASN 140 HD22 0.01 0.04 0.04 -0.04 7.74 7.79 1faqA24 PHE 141 H 0.02 0.23 0.11 -0.55 8.34 8.16 1faqA24 PHE 141 HA -0.01 0.18 0.55 -0.75 4.62 4.58 1faqA24 PHE 141 HB2 0.02 -0.00 0.04 -0.04 3.15 3.17 1faqA24 PHE 141 HB3 0.09 -0.01 -0.04 -0.04 3.06 3.06 1faqA24 PHE 141 HD2 -0.02 -0.02 -0.18 -0.04 7.28 7.02 1faqA24 PHE 141 HE2 0.16 0.03 -0.12 -0.04 7.38 7.41 1faqA24 PHE 141 HZ 0.09 0.03 -0.07 -0.04 7.32 7.32 1faqA24 ALA 142 H 0.08 0.34 0.20 -0.55 8.40 8.47 1faqA24 ALA 142 HA 0.05 0.14 0.84 -0.75 4.34 4.62 1faqA24 ALA 142 HB3 -0.04 -0.00 -0.04 -0.04 1.41 1.28 1faqA24 ARG 143 H -0.17 0.15 0.09 -0.55 8.46 7.97 1faqA24 ARG 143 HA -1.16 0.33 0.59 -0.75 4.34 3.35 1faqA24 ARG 143 HB2 -0.51 0.03 0.07 -0.04 1.90 1.45 1faqA24 ARG 143 HB3 -0.99 -0.03 0.09 -0.04 1.80 0.83 1faqA24 ARG 143 HG2 -0.18 -0.03 0.20 -0.04 1.67 1.62 1faqA24 ARG 143 HG3 -0.14 0.01 0.11 -0.04 1.67 1.61 1faqA24 ARG 143 HD2 0.15 0.01 0.05 -0.04 3.22 3.39 1faqA24 ARG 143 HD3 0.03 -0.02 0.10 -0.04 3.22 3.29 1faqA24 LYS 144 H -0.43 0.55 0.47 -0.55 8.42 8.45 1faqA24 LYS 144 HA -0.25 0.06 0.54 -0.75 4.32 3.92 1faqA24 LYS 144 HB2 -0.18 -0.00 0.07 -0.04 1.87 1.72 1faqA24 LYS 144 HB3 -0.16 0.06 -0.08 -0.04 1.79 1.57 1faqA24 LYS 144 HG2 -0.15 -0.12 -0.44 -0.04 1.46 0.71 1faqA24 LYS 144 HG3 -0.23 0.09 -0.09 -0.04 1.46 1.19 1faqA24 LYS 144 HD2 -0.09 -0.08 -0.11 -0.04 1.69 1.38 1faqA24 LYS 144 HD3 -0.13 0.19 -0.10 -0.04 1.68 1.61 1faqA24 LYS 144 HE2 -0.08 0.01 -0.04 -0.04 2.99 2.84 1faqA24 LYS 144 HE3 -0.08 -0.03 -0.10 -0.04 2.99 2.74 1faqA24 THR 145 H -0.23 0.12 0.11 -0.55 8.28 7.74 1faqA24 THR 145 HA -0.62 -0.02 0.50 -0.75 4.39 3.49 1faqA24 THR 145 HB -0.14 -0.10 -0.02 -0.04 4.32 4.03 1faqA24 THR 145 HG23 -0.14 0.01 0.02 -0.04 1.22 1.07 1faqA24 PHE 146 H -0.43 0.02 -0.08 -0.55 8.34 7.30 1faqA24 PHE 146 HA -0.03 0.24 0.70 -0.75 4.62 4.77 1faqA24 PHE 146 HB2 -0.02 -0.08 -0.05 -0.04 3.15 2.96 1faqA24 PHE 146 HB3 -0.02 0.09 -0.06 -0.04 3.06 3.03 1faqA24 PHE 146 HD2 -0.03 0.03 -0.19 -0.04 7.28 7.04 1faqA24 PHE 146 HE2 -0.07 -0.02 -0.47 -0.04 7.38 6.78 1faqA24 PHE 146 HZ -0.11 0.00 -0.12 -0.04 7.32 7.05 1faqA24 LEU 147 H 0.29 0.08 -0.23 -0.55 8.37 7.96 1faqA24 LEU 147 HA 0.05 0.14 0.49 -0.75 4.35 4.28 1faqA24 LEU 147 HB2 0.08 -0.01 -0.01 -0.04 1.64 1.66 1faqA24 LEU 147 HB3 0.05 0.01 0.14 -0.04 1.64 1.80 1faqA24 LEU 147 HG 0.08 0.06 -0.49 -0.04 1.64 1.26 1faqA24 LEU 147 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1faqA24 LEU 147 HD23 0.03 0.03 0.10 -0.04 0.89 1.01 1faqA24 LYS 148 H 0.05 0.12 -0.08 -0.55 8.42 7.95 1faqA24 LYS 148 HA 0.03 0.00 0.38 -0.75 4.32 3.99 1faqA24 LYS 148 HB2 0.03 0.17 0.46 -0.04 1.87 2.48 1faqA24 LYS 148 HB3 0.02 -0.01 0.09 -0.04 1.79 1.84 1faqA24 LYS 148 HG2 0.02 -0.17 -0.48 -0.04 1.46 0.79 1faqA24 LYS 148 HG3 0.02 0.06 -0.12 -0.04 1.46 1.38 1faqA24 LYS 148 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 1faqA24 LYS 148 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1faqA24 LYS 148 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1faqA24 LYS 148 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 1faqA24 LEU 149 H 0.05 0.55 0.22 -0.55 8.37 8.64 1faqA24 LEU 149 HA 0.09 0.19 0.89 -0.75 4.35 4.77 1faqA24 LEU 149 HB2 -0.02 -0.04 -0.09 -0.04 1.64 1.44 1faqA24 LEU 149 HB3 -0.05 0.04 0.04 -0.04 1.64 1.62 1faqA24 LEU 149 HG 0.00 -0.06 0.17 -0.04 1.64 1.72 1faqA24 LEU 149 HD13 -0.10 0.02 0.01 -0.04 0.93 0.82 1faqA24 LEU 149 HD23 -0.24 0.01 0.02 -0.04 0.89 0.64 1faqA24 ALA 150 H -0.09 0.33 0.20 -0.55 8.40 8.29 1faqA24 ALA 150 HA -0.09 0.28 0.80 -0.75 4.34 4.58 1faqA24 ALA 150 HB3 -0.53 -0.01 -0.03 -0.04 1.41 0.80 1faqA24 PHE 151 H -0.18 0.25 0.06 -0.55 8.34 7.92 1faqA24 PHE 151 HA -0.04 -0.04 0.51 -0.75 4.62 4.30 1faqA24 PHE 151 HB2 -0.07 -0.01 -0.11 -0.04 3.15 2.93 1faqA24 PHE 151 HB3 -0.03 0.08 -0.23 -0.04 3.06 2.84 1faqA24 PHE 151 HD2 0.02 -0.04 -0.34 -0.04 7.28 6.89 1faqA24 PHE 151 HE2 0.07 -0.03 -0.02 -0.04 7.38 7.36 1faqA24 PHE 151 HZ 0.05 -0.01 -0.00 -0.04 7.32 7.32 1faqA24 CYS 152 H 0.02 0.57 -0.03 -0.55 8.50 8.51 1faqA24 CYS 152 HA -0.06 0.22 0.62 -0.75 4.58 4.61 1faqA24 CYS 152 HB2 -0.12 0.09 0.15 -0.04 2.97 3.05 1faqA24 CYS 152 HB3 0.18 -0.16 0.31 -0.04 2.97 3.26 1faqA24 ASP 153 H -0.02 0.31 0.29 -0.55 8.40 8.43 1faqA24 ASP 153 HA 0.02 0.10 0.29 -0.75 4.63 4.29 1faqA24 ASP 153 HB2 -0.09 -0.01 0.19 -0.04 2.71 2.76 1faqA24 ASP 153 HB3 0.01 0.04 0.04 -0.04 2.70 2.74 1faqA24 ILE 154 H 0.09 -0.11 -0.48 -0.55 8.25 7.20 1faqA24 ILE 154 HA 0.06 0.18 0.63 -0.75 4.18 4.30 1faqA24 ILE 154 HB 0.14 -0.18 -0.01 -0.04 1.89 1.80 1faqA24 ILE 154 HG12 0.13 -0.07 -0.08 -0.04 1.49 1.42 1faqA24 ILE 154 HG13 0.05 -0.03 0.04 -0.04 1.21 1.22 1faqA24 ILE 154 HG23 0.05 0.00 0.01 -0.04 0.93 0.96 1faqA24 ILE 154 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.84 1faqA24 CYS 155 H 0.14 -0.05 -0.16 -0.55 8.50 7.88 1faqA24 CYS 155 HA 0.11 0.23 0.82 -0.75 4.58 4.99 1faqA24 CYS 155 HB2 0.25 -0.07 0.29 -0.04 2.97 3.39 1faqA24 CYS 155 HB3 0.12 0.02 0.13 -0.04 2.97 3.20 1faqA24 GLN 156 H 0.13 -0.05 0.25 -0.55 8.47 8.25 1faqA24 GLN 156 HA 0.08 0.09 0.30 -0.75 4.36 4.08 1faqA24 GLN 156 HB2 0.07 -0.08 -0.41 -0.04 2.15 1.69 1faqA24 GLN 156 HB3 0.07 -0.06 -0.04 -0.04 2.02 1.95 1faqA24 GLN 156 HG2 0.05 0.13 0.27 -0.04 2.40 2.80 1faqA24 GLN 156 HG3 0.04 -0.03 0.10 -0.04 2.39 2.46 1faqA24 GLN 156 HE21 0.04 -0.02 0.01 -0.04 6.97 6.96 1faqA24 GLN 156 HE22 0.03 -0.03 0.02 -0.04 7.69 7.67 1faqA24 LYS 157 H 0.10 -0.07 0.25 -0.55 8.42 8.16 1faqA24 LYS 157 HA 0.29 0.26 0.97 -0.75 4.32 5.09 1faqA24 LYS 157 HB2 0.06 -0.03 0.10 -0.04 1.87 1.95 1faqA24 LYS 157 HB3 0.39 -0.04 0.14 -0.04 1.79 2.24 1faqA24 LYS 157 HG2 0.19 0.01 -0.00 -0.04 1.46 1.61 1faqA24 LYS 157 HG3 0.19 0.11 -0.03 -0.04 1.46 1.69 1faqA24 LYS 157 HD2 0.10 0.04 -0.45 -0.04 1.69 1.34 1faqA24 LYS 157 HD3 0.08 -0.06 -0.09 -0.04 1.68 1.57 1faqA24 LYS 157 HE2 0.09 0.02 -0.05 -0.04 2.99 3.01 1faqA24 LYS 157 HE3 0.07 0.04 -0.07 -0.04 2.99 2.98 1faqA24 PHE 158 H 0.49 0.12 0.16 -0.55 8.34 8.55 1faqA24 PHE 158 HA -0.97 0.26 0.52 -0.75 4.62 3.68 1faqA24 PHE 158 HB2 -0.51 0.05 0.14 -0.04 3.15 2.79 1faqA24 PHE 158 HB3 -0.37 0.02 0.17 -0.04 3.06 2.84 1faqA24 PHE 158 HD2 -0.04 0.04 -0.15 -0.04 7.28 7.10 1faqA24 PHE 158 HE2 0.02 -0.00 -0.14 -0.04 7.38 7.22 1faqA24 PHE 158 HZ 0.01 0.01 -0.09 -0.04 7.32 7.22 1faqA24 LEU 159 H -0.26 0.29 -0.29 -0.55 8.37 7.56 1faqA24 LEU 159 HA -0.22 0.17 0.79 -0.75 4.35 4.33 1faqA24 LEU 159 HB2 -0.37 -0.10 -0.33 -0.04 1.64 0.81 1faqA24 LEU 159 HB3 -0.61 -0.00 -0.18 -0.04 1.64 0.80 1faqA24 LEU 159 HG -0.44 -0.03 -0.29 -0.04 1.64 0.84 1faqA24 LEU 159 HD13 -0.04 0.10 -0.08 -0.04 0.93 0.88 1faqA24 LEU 159 HD23 -0.48 0.05 -0.34 -0.04 0.89 0.07 1faqA24 LEU 160 H 0.14 0.14 0.02 -0.55 8.37 8.12 1faqA24 LEU 160 HA 0.30 0.25 0.84 -0.75 4.35 4.98 1faqA24 LEU 160 HB2 0.17 -0.02 0.09 -0.04 1.64 1.84 1faqA24 LEU 160 HB3 0.44 0.04 -0.09 -0.04 1.64 1.99 1faqA24 LEU 160 HG 0.17 -0.03 -0.26 -0.04 1.64 1.48 1faqA24 LEU 160 HD13 0.11 0.04 -0.09 -0.04 0.93 0.95 1faqA24 LEU 160 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.80 1faqA24 ASN 161 H 0.03 0.15 0.06 -0.55 8.53 8.23 1faqA24 ASN 161 HA -0.47 -0.01 0.24 -0.75 4.76 3.76 1faqA24 ASN 161 HB2 -0.19 0.07 -0.10 -0.04 2.88 2.61 1faqA24 ASN 161 HB3 -0.13 -0.04 0.08 -0.04 2.79 2.66 1faqA24 ASN 161 HD21 -0.10 0.06 -0.01 -0.04 7.03 6.94 1faqA24 ASN 161 HD22 -0.03 0.00 0.02 -0.04 7.74 7.69 1faqA24 GLY 162 H -0.51 0.11 0.17 -0.55 8.43 7.65 1faqA24 GLY 162 HA2 -0.11 0.16 0.78 -0.51 4.01 4.33 1faqA24 GLY 162 HA3 0.05 -0.07 0.32 -0.51 4.01 3.80 1faqA24 PHE 163 H 0.06 0.37 0.20 -0.55 8.34 8.41 1faqA24 PHE 163 HA -0.13 0.27 0.90 -0.75 4.62 4.92 1faqA24 PHE 163 HB2 -0.49 0.13 0.19 -0.04 3.15 2.95 1faqA24 PHE 163 HB3 -0.18 -0.03 -0.02 -0.04 3.06 2.80 1faqA24 PHE 163 HD2 -0.03 -0.05 -0.18 -0.04 7.28 6.98 1faqA24 PHE 163 HE2 -0.02 -0.00 -0.07 -0.04 7.38 7.25 1faqA24 PHE 163 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 1faqA24 ARG 164 H -0.06 0.39 0.21 -0.55 8.46 8.46 1faqA24 ARG 164 HA 0.13 0.12 0.71 -0.75 4.34 4.54 1faqA24 ARG 164 HB2 0.21 0.02 -0.00 -0.04 1.90 2.08 1faqA24 ARG 164 HB3 0.57 -0.01 0.13 -0.04 1.80 2.44 1faqA24 ARG 164 HG2 0.06 0.01 -0.23 -0.04 1.67 1.46 1faqA24 ARG 164 HG3 -0.17 -0.00 -0.08 -0.04 1.67 1.38 1faqA24 ARG 164 HD2 -0.12 0.07 -0.12 -0.04 3.22 3.01 1faqA24 ARG 164 HD3 -0.04 -0.16 0.00 -0.04 3.22 2.98 1faqA24 CYS 165 H 0.14 0.29 0.18 -0.55 8.50 8.56 1faqA24 CYS 165 HA -0.17 0.18 0.66 -0.75 4.58 4.50 1faqA24 CYS 165 HB2 -0.24 0.30 0.11 -0.04 2.97 3.09 1faqA24 CYS 165 HB3 0.19 -0.19 0.26 -0.04 2.97 3.19 1faqA24 GLN 166 H -0.04 0.21 0.02 -0.55 8.47 8.12 1faqA24 GLN 166 HA 0.03 0.20 0.55 -0.75 4.36 4.38 1faqA24 GLN 166 HB2 -0.01 -0.00 0.04 -0.04 2.15 2.14 1faqA24 GLN 166 HB3 -0.00 0.03 0.12 -0.04 2.02 2.12 1faqA24 GLN 166 HG2 0.01 0.03 0.09 -0.04 2.40 2.49 1faqA24 GLN 166 HG3 0.00 0.03 -0.02 -0.04 2.39 2.37 1faqA24 GLN 166 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 1faqA24 GLN 166 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1faqA24 THR 167 H 0.04 -0.18 -0.65 -0.55 8.28 6.95 1faqA24 THR 167 HA 0.02 0.29 0.82 -0.75 4.39 4.76 1faqA24 THR 167 HB 0.04 0.04 -0.10 -0.04 4.32 4.25 1faqA24 THR 167 HG23 0.01 0.05 -0.02 -0.04 1.22 1.22 1faqA24 CYS 168 H 0.09 -0.12 0.06 -0.55 8.50 7.98 1faqA24 CYS 168 HA 0.06 0.27 0.77 -0.75 4.58 4.92 1faqA24 CYS 168 HB2 0.12 0.12 0.05 -0.04 2.97 3.22 1faqA24 CYS 168 HB3 0.07 -0.06 0.01 -0.04 2.97 2.96 1faqA24 GLY 169 H 0.09 -0.10 -0.03 -0.55 8.43 7.84 1faqA24 GLY 169 HA2 0.07 0.11 0.37 -0.51 4.01 4.05 1faqA24 GLY 169 HA3 0.04 0.12 0.52 -0.51 4.01 4.19 1faqA24 TYR 170 H 0.21 -0.03 0.24 -0.55 8.29 8.16 1faqA24 TYR 170 HA 0.07 0.28 0.74 -0.75 4.56 4.89 1faqA24 TYR 170 HB2 0.21 -0.11 0.10 -0.04 3.06 3.21 1faqA24 TYR 170 HB3 0.23 0.01 0.03 -0.04 2.98 3.21 1faqA24 TYR 170 HD2 0.27 -0.05 -0.07 -0.04 7.15 7.25 1faqA24 TYR 170 HE2 0.06 0.04 -0.01 -0.04 6.85 6.90 1faqA24 LYS 171 H 0.06 0.24 0.17 -0.55 8.42 8.33 1faqA24 LYS 171 HA 0.16 0.12 0.60 -0.75 4.32 4.44 1faqA24 LYS 171 HB2 -0.96 -0.08 -0.08 -0.04 1.87 0.70 1faqA24 LYS 171 HB3 -0.51 0.15 -0.26 -0.04 1.79 1.13 1faqA24 LYS 171 HG2 -0.23 -0.04 0.19 -0.04 1.46 1.33 1faqA24 LYS 171 HG3 -0.29 -0.03 -0.12 -0.04 1.46 0.97 1faqA24 LYS 171 HD2 -0.20 0.03 0.09 -0.04 1.69 1.58 1faqA24 LYS 171 HD3 -0.47 -0.06 -0.06 -0.04 1.68 1.06 1faqA24 LYS 171 HE2 -0.17 0.09 -0.22 -0.04 2.99 2.65 1faqA24 LYS 171 HE3 -0.26 -0.04 0.06 -0.04 2.99 2.71 1faqA24 PHE 172 H -0.04 0.43 0.17 -0.55 8.34 8.35 1faqA24 PHE 172 HA -0.25 -0.06 0.52 -0.75 4.62 4.07 1faqA24 PHE 172 HB2 0.10 -0.10 0.11 -0.04 3.15 3.22 1faqA24 PHE 172 HB3 0.19 0.13 -0.26 -0.04 3.06 3.07 1faqA24 PHE 172 HD2 0.29 -0.01 -0.34 -0.04 7.28 7.17 1faqA24 PHE 172 HE2 0.22 -0.05 -0.16 -0.04 7.38 7.34 1faqA24 PHE 172 HZ 0.18 -0.11 0.03 -0.04 7.32 7.38 1faqA24 HIS 173 H -0.18 0.06 0.08 -0.55 8.41 7.83 1faqA24 HIS 173 HA 0.16 0.15 0.54 -0.75 4.63 4.72 1faqA24 HIS 173 HB2 0.01 -0.14 0.22 -0.04 3.26 3.32 1faqA24 HIS 173 HB3 0.03 0.10 0.16 -0.04 3.20 3.45 1faqA24 HIS 173 HD2 -0.05 0.01 0.00 -0.04 6.97 6.88 1faqA24 HIS 173 HE1 -0.06 -0.01 0.14 -0.04 7.75 7.78 1faqA24 GLU 174 H 0.13 0.16 0.14 -0.55 8.60 8.48 1faqA24 GLU 174 HA 0.13 0.18 0.61 -0.75 4.29 4.46 1faqA24 GLU 174 HB2 0.02 -0.01 0.12 -0.04 2.09 2.18 1faqA24 GLU 174 HB3 -0.07 0.04 0.01 -0.04 1.99 1.94 1faqA24 GLU 174 HG2 0.02 0.04 0.03 -0.04 2.34 2.38 1faqA24 GLU 174 HG3 0.03 0.01 0.15 -0.04 2.34 2.50 1faqA24 HIS 175 H 0.11 0.00 -0.15 -0.55 8.41 7.84 1faqA24 HIS 175 HA 0.04 0.19 0.53 -0.75 4.63 4.65 1faqA24 HIS 175 HB2 0.12 -0.11 0.01 -0.04 3.26 3.24 1faqA24 HIS 175 HB3 0.05 0.12 0.17 -0.04 3.20 3.49 1faqA24 HIS 175 HD2 0.03 0.08 -0.12 -0.04 6.97 6.92 1faqA24 HIS 175 HE1 -0.01 0.02 0.00 -0.04 7.75 7.72 1faqA24 CYS 176 H 0.18 0.14 -1.00 -0.55 8.50 7.27 1faqA24 CYS 176 HA -0.11 0.21 0.49 -0.75 4.58 4.41 1faqA24 CYS 176 HB2 -0.57 0.02 0.04 -0.04 2.97 2.42 1faqA24 CYS 176 HB3 -0.01 0.07 -0.01 -0.04 2.97 2.98 1faqA24 SER 177 H 0.01 0.24 -0.05 -0.55 8.46 8.11 1faqA24 SER 177 HA -0.05 0.14 0.79 -0.75 4.49 4.62 1faqA24 SER 177 HB2 0.07 0.04 0.14 -0.04 3.95 4.16 1faqA24 SER 177 HB3 -0.04 0.05 -0.04 -0.04 3.93 3.85 1faqA24 THR 178 H -0.11 0.17 0.11 -0.55 8.28 7.91 1faqA24 THR 178 HA -0.07 0.06 0.27 -0.75 4.39 3.89 1faqA24 THR 178 HB -0.06 0.02 0.14 -0.04 4.32 4.38 1faqA24 THR 178 HG23 -0.12 -0.03 -0.12 -0.04 1.22 0.90 1faqA24 LYS 179 H -0.14 -0.15 -0.79 -0.55 8.42 6.77 1faqA24 LYS 179 HA -0.05 0.21 0.72 -0.75 4.32 4.44 1faqA24 LYS 179 HB2 -0.07 0.07 -0.34 -0.04 1.87 1.49 1faqA24 LYS 179 HB3 -0.07 -0.01 -0.25 -0.04 1.79 1.42 1faqA24 LYS 179 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.39 1faqA24 LYS 179 HG3 -0.03 0.06 -0.07 -0.04 1.46 1.38 1faqA24 LYS 179 HD2 -0.02 -0.02 -0.13 -0.04 1.69 1.48 1faqA24 LYS 179 HD3 -0.02 -0.00 -0.06 -0.04 1.68 1.55 1faqA24 LYS 179 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.90 1faqA24 LYS 179 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.91 1faqA24 VAL 180 H -0.20 -0.10 -0.14 -0.55 8.24 7.25 1faqA24 VAL 180 HA -0.07 0.05 0.30 -0.75 4.13 3.66 1faqA24 VAL 180 HB -0.31 0.03 0.09 -0.04 2.12 1.89 1faqA24 VAL 180 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.80 1faqA24 VAL 180 HG23 -0.22 0.00 -0.21 -0.04 0.95 0.49 1faqA24 PRO 181 HA -0.02 0.13 0.46 -0.51 4.44 4.49 1faqA24 PRO 181 HB2 -0.00 -0.00 0.05 -0.04 2.28 2.28 1faqA24 PRO 181 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1faqA24 PRO 181 HG2 0.01 -0.06 0.16 -0.04 2.03 2.10 1faqA24 PRO 181 HG3 -0.00 0.07 0.11 -0.04 2.03 2.17 1faqA24 PRO 181 HD2 0.02 0.04 0.18 -0.04 3.68 3.87 1faqA24 PRO 181 HD3 -0.02 0.24 0.21 -0.04 3.65 4.04 1faqA24 THR 182 H 0.01 0.10 0.06 -0.55 8.28 7.90 1faqA24 THR 182 HA -0.00 0.01 0.42 -0.75 4.39 4.07 1faqA24 THR 182 HB 0.12 -0.02 0.19 -0.04 4.32 4.57 1faqA24 THR 182 HG23 0.04 0.01 0.03 -0.04 1.22 1.26 1faqA24 MET 183 H -0.06 0.14 0.31 -0.55 8.47 8.31 1faqA24 MET 183 HA -0.46 0.04 0.49 -0.75 4.52 3.84 1faqA24 MET 183 HB2 -0.10 0.11 0.18 -0.04 2.15 2.30 1faqA24 MET 183 HB3 -0.13 0.02 0.16 -0.04 2.03 2.04 1faqA24 MET 183 HG2 -0.51 -0.09 0.13 -0.04 2.63 2.12 1faqA24 MET 183 HG3 -0.35 0.01 -0.01 -0.04 2.56 2.18 1faqA24 MET 183 HE3 0.02 0.01 -0.02 -0.04 2.10 2.07 1faqA24 CYS 184 H -0.33 0.18 0.13 -0.55 8.50 7.94 1faqA24 CYS 184 HA -0.03 0.14 0.49 -0.75 4.58 4.43 1faqA24 CYS 184 HB2 -0.02 0.06 -0.05 -0.04 2.97 2.92 1faqA24 CYS 184 HB3 0.01 -0.06 0.06 -0.04 2.97 2.93 1faqA24 VAL 185 H 0.00 0.10 0.03 -0.55 8.24 7.82 1faqA24 VAL 185 HA 0.03 0.12 0.53 -0.75 4.13 4.06 1faqA24 VAL 185 HB 0.02 0.03 0.09 -0.04 2.12 2.22 1faqA24 VAL 185 HG13 -0.00 -0.01 0.09 -0.04 0.97 1.01 1faqA24 VAL 185 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 1faqA24 ASP 186 H 0.05 0.44 0.13 -0.55 8.40 8.47 1faqA24 ASP 186 HA 0.01 0.08 0.43 -0.75 4.63 4.40 1faqA24 ASP 186 HB2 0.13 -0.01 0.02 -0.04 2.71 2.81 1faqA24 ASP 186 HB3 0.05 0.06 0.04 -0.04 2.70 2.82 1faqA24 TRP 187 H 0.18 0.10 -0.19 -0.55 7.97 7.51 1faqA24 TRP 187 HA 0.00 0.22 0.46 -0.75 4.62 4.55 1faqA24 TRP 187 HB2 -0.00 -0.00 -0.29 -0.04 3.23 2.89 1faqA24 TRP 187 HB3 -0.00 -0.01 0.00 -0.04 3.23 3.18 1faqA24 TRP 187 HD1 0.00 -0.02 0.02 -0.04 7.22 7.18 1faqA24 TRP 187 HE1 0.00 -0.02 0.01 -0.04 10.20 10.15 1faqA24 TRP 187 HE3 0.00 -0.00 -0.10 -0.04 7.59 7.45 1faqA24 TRP 187 HZ2 0.00 -0.02 0.00 -0.04 7.44 7.38 1faqA24 TRP 187 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 1faqA24 TRP 187 HH2 0.00 -0.02 -0.00 -0.04 7.19 7.13