============================================================================= 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 -1.605 -6.041 -2.566 -99.200 -91.000 PHE 6 1.000 0.284 -5.036 2.099 -99.200 -91.000 PHE 11 1.000 5.134 4.198 -5.208 -99.200 -91.000 PHE 16 1.000 -0.879 10.533 -10.100 -99.200 -91.000 PHE 23 1.000 0.382 13.348 -3.652 -99.200 -91.000 PHE 28 1.000 4.077 0.303 4.642 -99.200 -91.000 TYR 35 0.840 -2.834 -1.789 -4.401 -99.200 -91.000 PHE 37 1.000 -1.766 0.217 0.997 -99.200 -91.000 HIS 38 0.900 -1.538 7.924 -0.341 -99.200 -91.000 HIS 40 0.900 -6.526 8.325 5.236 -99.200 -91.000 TRP 52 1.040 -13.681 -5.518 -9.792 -99.200 -91.000 TRP6 52 1.020 -15.656 -5.230 -11.119 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA17 LEU 136 HA -0.01 -0.08 0.21 -0.75 4.35 3.71 1faqA17 LEU 136 HB2 -0.01 0.02 -0.04 -0.04 1.64 1.57 1faqA17 LEU 136 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.62 1faqA17 LEU 136 HG -0.01 -0.00 0.14 -0.04 1.64 1.72 1faqA17 LEU 136 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1faqA17 LEU 136 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.87 1faqA17 THR 137 H -0.01 0.13 0.07 -0.55 8.28 7.92 1faqA17 THR 137 HA -0.01 0.18 0.67 -0.75 4.39 4.49 1faqA17 THR 137 HB -0.00 -0.08 -0.06 -0.04 4.32 4.14 1faqA17 THR 137 HG23 -0.00 0.01 0.07 -0.04 1.22 1.26 1faqA17 THR 138 H -0.01 0.22 0.14 -0.55 8.28 8.08 1faqA17 THR 138 HA -0.01 0.11 0.79 -0.75 4.39 4.52 1faqA17 THR 138 HB -0.02 0.03 0.06 -0.04 4.32 4.35 1faqA17 THR 138 HG23 -0.01 0.00 -0.23 -0.04 1.22 0.94 1faqA17 HIS 139 H 0.03 0.12 0.16 -0.55 8.41 8.18 1faqA17 HIS 139 HA -0.14 -0.03 0.44 -0.75 4.63 4.14 1faqA17 HIS 139 HB2 -0.09 -0.10 0.21 -0.04 3.26 3.24 1faqA17 HIS 139 HB3 -0.32 0.11 -0.01 -0.04 3.20 2.94 1faqA17 HIS 139 HD2 0.43 0.13 -0.02 -0.04 6.97 7.47 1faqA17 HIS 139 HE1 -0.66 -0.05 -0.03 -0.04 7.75 6.97 1faqA17 ASN 140 H -0.91 0.18 0.22 -0.55 8.53 7.48 1faqA17 ASN 140 HA -0.49 0.18 0.56 -0.75 4.76 4.26 1faqA17 ASN 140 HB2 -0.17 0.10 -0.28 -0.04 2.88 2.48 1faqA17 ASN 140 HB3 -0.18 -0.34 0.07 -0.04 2.79 2.30 1faqA17 ASN 140 HD21 -0.07 0.03 -0.05 -0.04 7.03 6.89 1faqA17 ASN 140 HD22 -0.06 0.04 -0.00 -0.04 7.74 7.68 1faqA17 PHE 141 H -0.17 0.24 0.07 -0.55 8.34 7.93 1faqA17 PHE 141 HA 0.06 0.17 0.71 -0.75 4.62 4.82 1faqA17 PHE 141 HB2 0.01 0.01 0.11 -0.04 3.15 3.24 1faqA17 PHE 141 HB3 -0.04 0.02 -0.04 -0.04 3.06 2.97 1faqA17 PHE 141 HD2 0.03 0.03 -0.09 -0.04 7.28 7.20 1faqA17 PHE 141 HE2 0.19 0.01 -0.08 -0.04 7.38 7.46 1faqA17 PHE 141 HZ 0.30 0.06 -0.06 -0.04 7.32 7.58 1faqA17 ALA 142 H 0.16 0.42 0.14 -0.55 8.40 8.57 1faqA17 ALA 142 HA 0.10 0.18 0.97 -0.75 4.34 4.83 1faqA17 ALA 142 HB3 -0.05 0.03 0.03 -0.04 1.41 1.38 1faqA17 ARG 143 H -0.05 0.17 0.07 -0.55 8.46 8.10 1faqA17 ARG 143 HA -1.24 0.38 0.61 -0.75 4.34 3.33 1faqA17 ARG 143 HB2 -0.43 -0.04 0.15 -0.04 1.90 1.54 1faqA17 ARG 143 HB3 -0.25 -0.02 0.24 -0.04 1.80 1.72 1faqA17 ARG 143 HG2 -0.41 0.01 -0.08 -0.04 1.67 1.16 1faqA17 ARG 143 HG3 -1.44 0.04 -0.02 -0.04 1.67 0.21 1faqA17 ARG 143 HD2 0.26 -0.02 -0.01 -0.04 3.22 3.40 1faqA17 ARG 143 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.17 1faqA17 LYS 144 H -0.32 0.43 0.43 -0.55 8.42 8.40 1faqA17 LYS 144 HA -0.13 0.08 0.58 -0.75 4.32 4.09 1faqA17 LYS 144 HB2 -0.11 0.00 0.08 -0.04 1.87 1.80 1faqA17 LYS 144 HB3 -0.11 0.05 -0.16 -0.04 1.79 1.53 1faqA17 LYS 144 HG2 -0.15 -0.09 -0.32 -0.04 1.46 0.86 1faqA17 LYS 144 HG3 -0.22 -0.00 -0.07 -0.04 1.46 1.13 1faqA17 LYS 144 HD2 -0.21 -0.08 -0.13 -0.04 1.69 1.23 1faqA17 LYS 144 HD3 -0.16 0.19 -0.12 -0.04 1.68 1.55 1faqA17 LYS 144 HE2 -0.09 0.02 -0.06 -0.04 2.99 2.82 1faqA17 LYS 144 HE3 -0.09 -0.05 -0.10 -0.04 2.99 2.71 1faqA17 THR 145 H -0.06 0.14 0.12 -0.55 8.28 7.94 1faqA17 THR 145 HA 0.11 -0.01 0.66 -0.75 4.39 4.39 1faqA17 THR 145 HB 0.01 0.11 0.03 -0.04 4.32 4.44 1faqA17 THR 145 HG23 0.07 0.02 0.00 -0.04 1.22 1.27 1faqA17 PHE 146 H 0.42 0.03 -0.05 -0.55 8.34 8.18 1faqA17 PHE 146 HA -0.02 0.15 0.37 -0.75 4.62 4.37 1faqA17 PHE 146 HB2 -0.02 0.04 -0.18 -0.04 3.15 2.95 1faqA17 PHE 146 HB3 -0.00 -0.15 -0.05 -0.04 3.06 2.81 1faqA17 PHE 146 HD2 -0.02 -0.04 -0.14 -0.04 7.28 7.04 1faqA17 PHE 146 HE2 -0.04 0.04 -0.13 -0.04 7.38 7.20 1faqA17 PHE 146 HZ -0.07 -0.06 0.01 -0.04 7.32 7.16 1faqA17 LEU 147 H 0.16 0.08 0.04 -0.55 8.37 8.10 1faqA17 LEU 147 HA 0.03 0.15 0.46 -0.75 4.35 4.25 1faqA17 LEU 147 HB2 0.05 -0.02 0.11 -0.04 1.64 1.74 1faqA17 LEU 147 HB3 0.06 -0.01 -0.00 -0.04 1.64 1.65 1faqA17 LEU 147 HG 0.02 0.00 0.00 -0.04 1.64 1.63 1faqA17 LEU 147 HD13 0.02 0.01 -0.01 -0.04 0.93 0.90 1faqA17 LEU 147 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 1faqA17 LYS 148 H 0.12 -0.06 -0.14 -0.55 8.42 7.79 1faqA17 LYS 148 HA 0.03 0.23 0.74 -0.75 4.32 4.56 1faqA17 LYS 148 HB2 0.05 -0.07 0.06 -0.04 1.87 1.87 1faqA17 LYS 148 HB3 0.03 0.04 0.02 -0.04 1.79 1.84 1faqA17 LYS 148 HG2 0.02 0.28 -0.12 -0.04 1.46 1.60 1faqA17 LYS 148 HG3 0.03 -0.02 -0.10 -0.04 1.46 1.33 1faqA17 LYS 148 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1faqA17 LYS 148 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1faqA17 LYS 148 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1faqA17 LYS 148 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1faqA17 LEU 149 H 0.05 0.20 0.14 -0.55 8.37 8.21 1faqA17 LEU 149 HA -0.09 0.13 0.74 -0.75 4.35 4.37 1faqA17 LEU 149 HB2 -0.02 -0.02 -0.21 -0.04 1.64 1.35 1faqA17 LEU 149 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 1faqA17 LEU 149 HG -0.11 -0.01 0.02 -0.04 1.64 1.49 1faqA17 LEU 149 HD13 -0.28 0.03 0.12 -0.04 0.93 0.75 1faqA17 LEU 149 HD23 -0.14 0.02 0.11 -0.04 0.89 0.83 1faqA17 ALA 150 H -0.30 0.24 0.17 -0.55 8.40 7.96 1faqA17 ALA 150 HA 0.05 0.27 0.87 -0.75 4.34 4.77 1faqA17 ALA 150 HB3 -0.71 -0.00 0.01 -0.04 1.41 0.67 1faqA17 PHE 151 H -0.02 0.25 0.10 -0.55 8.34 8.12 1faqA17 PHE 151 HA -0.05 -0.09 0.62 -0.75 4.62 4.35 1faqA17 PHE 151 HB2 -0.02 -0.05 -0.09 -0.04 3.15 2.95 1faqA17 PHE 151 HB3 -0.02 0.09 -0.18 -0.04 3.06 2.91 1faqA17 PHE 151 HD2 0.01 0.04 -0.47 -0.04 7.28 6.82 1faqA17 PHE 151 HE2 0.05 -0.01 -0.13 -0.04 7.38 7.25 1faqA17 PHE 151 HZ 0.06 -0.01 -0.05 -0.04 7.32 7.28 1faqA17 CYS 152 H -0.05 0.51 -0.24 -0.55 8.50 8.16 1faqA17 CYS 152 HA -0.12 0.23 0.64 -0.75 4.58 4.59 1faqA17 CYS 152 HB2 -0.46 0.02 0.02 -0.04 2.97 2.52 1faqA17 CYS 152 HB3 0.09 -0.04 0.16 -0.04 2.97 3.15 1faqA17 ASP 153 H -0.04 0.32 0.27 -0.55 8.40 8.40 1faqA17 ASP 153 HA 0.04 0.11 0.38 -0.75 4.63 4.40 1faqA17 ASP 153 HB2 0.01 -0.00 0.20 -0.04 2.71 2.89 1faqA17 ASP 153 HB3 0.06 0.04 0.01 -0.04 2.70 2.77 1faqA17 ILE 154 H 0.01 0.00 -0.31 -0.55 8.25 7.40 1faqA17 ILE 154 HA 0.02 0.17 0.55 -0.75 4.18 4.17 1faqA17 ILE 154 HB 0.08 -0.15 -0.00 -0.04 1.89 1.78 1faqA17 ILE 154 HG12 0.04 -0.09 -0.01 -0.04 1.49 1.39 1faqA17 ILE 154 HG13 -0.00 0.01 0.05 -0.04 1.21 1.22 1faqA17 ILE 154 HG23 0.03 0.01 -0.01 -0.04 0.93 0.92 1faqA17 ILE 154 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 1faqA17 CYS 155 H 0.07 0.05 -0.16 -0.55 8.50 7.91 1faqA17 CYS 155 HA 0.04 0.26 0.81 -0.75 4.58 4.93 1faqA17 CYS 155 HB2 0.17 -0.03 0.09 -0.04 2.97 3.16 1faqA17 CYS 155 HB3 -0.01 0.04 0.13 -0.04 2.97 3.09 1faqA17 GLN 156 H 0.04 0.22 -0.22 -0.55 8.47 7.97 1faqA17 GLN 156 HA 0.05 0.02 0.28 -0.75 4.36 3.95 1faqA17 GLN 156 HB2 0.01 0.12 -0.47 -0.04 2.15 1.77 1faqA17 GLN 156 HB3 0.02 -0.05 0.17 -0.04 2.02 2.13 1faqA17 GLN 156 HG2 0.01 -0.04 0.04 -0.04 2.40 2.37 1faqA17 GLN 156 HG3 0.01 0.06 -0.04 -0.04 2.39 2.39 1faqA17 GLN 156 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 1faqA17 GLN 156 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1faqA17 LYS 157 H 0.01 -0.06 -0.55 -0.55 8.42 7.26 1faqA17 LYS 157 HA 0.10 0.23 0.87 -0.75 4.32 4.77 1faqA17 LYS 157 HB2 -0.41 -0.02 0.02 -0.04 1.87 1.42 1faqA17 LYS 157 HB3 -0.37 -0.14 0.17 -0.04 1.79 1.41 1faqA17 LYS 157 HG2 -0.05 0.29 -0.28 -0.04 1.46 1.38 1faqA17 LYS 157 HG3 -0.13 -0.05 -0.02 -0.04 1.46 1.22 1faqA17 LYS 157 HD2 0.04 -0.08 0.04 -0.04 1.69 1.65 1faqA17 LYS 157 HD3 0.04 0.21 -0.10 -0.04 1.68 1.78 1faqA17 LYS 157 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 1faqA17 LYS 157 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 1faqA17 PHE 158 H -0.39 0.11 0.11 -0.55 8.34 7.62 1faqA17 PHE 158 HA -1.49 0.20 0.59 -0.75 4.62 3.17 1faqA17 PHE 158 HB2 -0.60 0.05 0.14 -0.04 3.15 2.70 1faqA17 PHE 158 HB3 -0.60 0.04 0.13 -0.04 3.06 2.58 1faqA17 PHE 158 HD2 -0.14 0.03 -0.37 -0.04 7.28 6.76 1faqA17 PHE 158 HE2 -0.06 -0.01 -0.11 -0.04 7.38 7.16 1faqA17 PHE 158 HZ -0.08 0.02 -0.06 -0.04 7.32 7.16 1faqA17 LEU 159 H -0.27 0.49 -0.10 -0.55 8.37 7.95 1faqA17 LEU 159 HA -0.15 0.11 0.73 -0.75 4.35 4.28 1faqA17 LEU 159 HB2 -0.37 -0.08 -0.49 -0.04 1.64 0.66 1faqA17 LEU 159 HB3 -0.88 -0.05 -0.16 -0.04 1.64 0.51 1faqA17 LEU 159 HG -0.53 0.01 -0.20 -0.04 1.64 0.88 1faqA17 LEU 159 HD13 -0.22 -0.07 -0.20 -0.04 0.93 0.41 1faqA17 LEU 159 HD23 -0.47 0.00 -0.44 -0.04 0.89 -0.06 1faqA17 LEU 160 H 0.12 0.11 -0.01 -0.55 8.37 8.05 1faqA17 LEU 160 HA 0.02 0.24 0.83 -0.75 4.35 4.68 1faqA17 LEU 160 HB2 0.10 0.00 0.07 -0.04 1.64 1.77 1faqA17 LEU 160 HB3 0.35 0.03 -0.13 -0.04 1.64 1.85 1faqA17 LEU 160 HG 0.29 -0.11 -0.20 -0.04 1.64 1.58 1faqA17 LEU 160 HD13 0.09 0.07 -0.17 -0.04 0.93 0.88 1faqA17 LEU 160 HD23 0.19 0.00 -0.09 -0.04 0.89 0.95 1faqA17 ASN 161 H 0.05 0.15 0.07 -0.55 8.53 8.25 1faqA17 ASN 161 HA 0.10 0.04 0.34 -0.75 4.76 4.49 1faqA17 ASN 161 HB2 0.02 -0.01 0.11 -0.04 2.88 2.95 1faqA17 ASN 161 HB3 0.01 -0.01 0.15 -0.04 2.79 2.90 1faqA17 ASN 161 HD21 -0.02 -0.00 -0.03 -0.04 7.03 6.93 1faqA17 ASN 161 HD22 -0.05 0.03 -0.11 -0.04 7.74 7.57 1faqA17 GLY 162 H 0.09 0.17 0.19 -0.55 8.43 8.33 1faqA17 GLY 162 HA2 -0.06 0.14 0.73 -0.51 4.01 4.31 1faqA17 GLY 162 HA3 0.02 -0.10 0.31 -0.51 4.01 3.73 1faqA17 PHE 163 H -0.09 0.41 0.20 -0.55 8.34 8.31 1faqA17 PHE 163 HA -0.13 0.22 0.81 -0.75 4.62 4.76 1faqA17 PHE 163 HB2 -0.67 0.14 0.12 -0.04 3.15 2.71 1faqA17 PHE 163 HB3 -0.40 -0.04 -0.04 -0.04 3.06 2.53 1faqA17 PHE 163 HD2 -0.05 -0.11 -0.32 -0.04 7.28 6.76 1faqA17 PHE 163 HE2 0.00 -0.00 -0.09 -0.04 7.38 7.25 1faqA17 PHE 163 HZ -0.01 0.01 -0.02 -0.04 7.32 7.27 1faqA17 ARG 164 H -0.08 0.35 0.18 -0.55 8.46 8.36 1faqA17 ARG 164 HA 0.08 0.09 0.76 -0.75 4.34 4.52 1faqA17 ARG 164 HB2 -0.19 0.04 -0.04 -0.04 1.90 1.68 1faqA17 ARG 164 HB3 -0.03 -0.01 0.13 -0.04 1.80 1.85 1faqA17 ARG 164 HG2 -0.48 -0.03 -0.13 -0.04 1.67 1.00 1faqA17 ARG 164 HG3 -0.29 0.01 0.05 -0.04 1.67 1.40 1faqA17 ARG 164 HD2 -1.20 0.01 -0.11 -0.04 3.22 1.88 1faqA17 ARG 164 HD3 -1.25 0.02 -0.27 -0.04 3.22 1.68 1faqA17 CYS 165 H 0.17 0.16 0.17 -0.55 8.50 8.44 1faqA17 CYS 165 HA -0.12 0.25 0.66 -0.75 4.58 4.61 1faqA17 CYS 165 HB2 -0.32 0.19 0.23 -0.04 2.97 3.02 1faqA17 CYS 165 HB3 0.14 -0.22 0.32 -0.04 2.97 3.17 1faqA17 GLN 166 H -0.08 0.23 0.09 -0.55 8.47 8.16 1faqA17 GLN 166 HA -0.05 0.15 0.52 -0.75 4.36 4.23 1faqA17 GLN 166 HB2 -0.06 0.01 0.06 -0.04 2.15 2.11 1faqA17 GLN 166 HB3 -0.05 0.04 0.03 -0.04 2.02 2.01 1faqA17 GLN 166 HG2 -0.04 0.03 0.15 -0.04 2.40 2.50 1faqA17 GLN 166 HG3 -0.07 0.01 0.02 -0.04 2.39 2.30 1faqA17 GLN 166 HE21 -0.03 0.01 0.02 -0.04 6.97 6.92 1faqA17 GLN 166 HE22 -0.03 0.01 0.00 -0.04 7.69 7.63 1faqA17 THR 167 H -0.02 -0.19 -0.51 -0.55 8.28 7.01 1faqA17 THR 167 HA -0.00 0.29 0.91 -0.75 4.39 4.83 1faqA17 THR 167 HB 0.00 0.03 -0.04 -0.04 4.32 4.27 1faqA17 THR 167 HG23 -0.01 0.03 0.04 -0.04 1.22 1.24 1faqA17 CYS 168 H 0.05 -0.19 0.03 -0.55 8.50 7.85 1faqA17 CYS 168 HA 0.06 0.32 0.89 -0.75 4.58 5.10 1faqA17 CYS 168 HB2 0.09 0.06 0.09 -0.04 2.97 3.18 1faqA17 CYS 168 HB3 0.08 0.02 -0.07 -0.04 2.97 2.96 1faqA17 GLY 169 H 0.08 0.04 0.06 -0.55 8.43 8.05 1faqA17 GLY 169 HA2 0.08 0.08 0.37 -0.51 4.01 4.02 1faqA17 GLY 169 HA3 0.11 0.14 0.62 -0.51 4.01 4.37 1faqA17 TYR 170 H 0.22 0.07 0.30 -0.55 8.29 8.34 1faqA17 TYR 170 HA 0.20 0.26 0.74 -0.75 4.56 5.01 1faqA17 TYR 170 HB2 0.28 -0.06 0.11 -0.04 3.06 3.36 1faqA17 TYR 170 HB3 0.16 -0.09 0.14 -0.04 2.98 3.15 1faqA17 TYR 170 HD2 0.46 0.06 -0.01 -0.04 7.15 7.62 1faqA17 TYR 170 HE2 0.21 0.07 -0.02 -0.04 6.85 7.07 1faqA17 LYS 171 H -0.69 0.21 0.19 -0.55 8.42 7.58 1faqA17 LYS 171 HA 0.25 0.11 0.73 -0.75 4.32 4.66 1faqA17 LYS 171 HB2 -0.09 -0.07 -0.15 -0.04 1.87 1.51 1faqA17 LYS 171 HB3 0.37 0.04 -0.05 -0.04 1.79 2.11 1faqA17 LYS 171 HG2 0.06 0.01 0.05 -0.04 1.46 1.54 1faqA17 LYS 171 HG3 0.08 0.02 -0.22 -0.04 1.46 1.29 1faqA17 LYS 171 HD2 -0.35 -0.07 0.34 -0.04 1.69 1.56 1faqA17 LYS 171 HD3 -0.11 -0.10 0.40 -0.04 1.68 1.83 1faqA17 LYS 171 HE2 0.01 -0.07 0.18 -0.04 2.99 3.08 1faqA17 LYS 171 HE3 0.05 0.06 0.13 -0.04 2.99 3.19 1faqA17 PHE 172 H -0.09 0.41 0.14 -0.55 8.34 8.26 1faqA17 PHE 172 HA -0.35 -0.09 0.52 -0.75 4.62 3.95 1faqA17 PHE 172 HB2 -0.03 -0.11 0.12 -0.04 3.15 3.08 1faqA17 PHE 172 HB3 -0.20 0.06 -0.37 -0.04 3.06 2.51 1faqA17 PHE 172 HD2 0.26 -0.13 -0.34 -0.04 7.28 7.02 1faqA17 PHE 172 HE2 0.18 -0.10 -0.19 -0.04 7.38 7.24 1faqA17 PHE 172 HZ -0.54 -0.06 -0.01 -0.04 7.32 6.68 1faqA17 HIS 173 H -0.23 0.06 0.06 -0.55 8.41 7.76 1faqA17 HIS 173 HA 0.06 0.14 0.50 -0.75 4.63 4.57 1faqA17 HIS 173 HB2 -0.00 -0.16 0.21 -0.04 3.26 3.26 1faqA17 HIS 173 HB3 -0.01 0.12 0.14 -0.04 3.20 3.41 1faqA17 HIS 173 HD2 -0.03 -0.00 -0.04 -0.04 6.97 6.85 1faqA17 HIS 173 HE1 -0.17 0.02 0.04 -0.04 7.75 7.59 1faqA17 GLU 174 H 0.10 0.17 0.14 -0.55 8.60 8.46 1faqA17 GLU 174 HA 0.17 0.22 0.70 -0.75 4.29 4.63 1faqA17 GLU 174 HB2 0.02 0.05 0.11 -0.04 2.09 2.22 1faqA17 GLU 174 HB3 0.05 0.06 0.07 -0.04 1.99 2.13 1faqA17 GLU 174 HG2 -0.14 -0.03 0.10 -0.04 2.34 2.23 1faqA17 GLU 174 HG3 -0.40 0.01 -0.08 -0.04 2.34 1.83 1faqA17 HIS 175 H 0.10 0.03 -0.10 -0.55 8.41 7.90 1faqA17 HIS 175 HA 0.04 0.16 0.54 -0.75 4.63 4.61 1faqA17 HIS 175 HB2 0.09 -0.08 0.01 -0.04 3.26 3.24 1faqA17 HIS 175 HB3 0.03 0.10 0.16 -0.04 3.20 3.45 1faqA17 HIS 175 HD2 -0.05 0.02 0.02 -0.04 6.97 6.92 1faqA17 HIS 175 HE1 -0.00 0.04 -0.02 -0.04 7.75 7.72 1faqA17 CYS 176 H 0.20 0.15 -1.02 -0.55 8.50 7.29 1faqA17 CYS 176 HA -0.12 0.18 0.52 -0.75 4.58 4.41 1faqA17 CYS 176 HB2 -0.46 0.07 0.05 -0.04 2.97 2.59 1faqA17 CYS 176 HB3 -0.03 0.08 -0.00 -0.04 2.97 2.97 1faqA17 SER 177 H -0.03 0.10 -0.05 -0.55 8.46 7.94 1faqA17 SER 177 HA -0.37 0.24 0.76 -0.75 4.49 4.37 1faqA17 SER 177 HB2 0.19 0.06 0.05 -0.04 3.95 4.21 1faqA17 SER 177 HB3 0.01 -0.04 0.18 -0.04 3.93 4.04 1faqA17 THR 178 H -0.06 -0.00 0.12 -0.55 8.28 7.79 1faqA17 THR 178 HA -0.06 0.28 0.72 -0.75 4.39 4.58 1faqA17 THR 178 HB -0.03 0.06 -0.06 -0.04 4.32 4.26 1faqA17 THR 178 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.14 1faqA17 LYS 179 H -0.05 -0.12 -0.08 -0.55 8.42 7.61 1faqA17 LYS 179 HA -0.04 0.09 0.30 -0.75 4.32 3.92 1faqA17 LYS 179 HB2 -0.02 -0.05 0.02 -0.04 1.87 1.77 1faqA17 LYS 179 HB3 -0.04 0.00 -0.12 -0.04 1.79 1.59 1faqA17 LYS 179 HG2 -0.04 0.02 -0.09 -0.04 1.46 1.30 1faqA17 LYS 179 HG3 -0.03 0.00 0.05 -0.04 1.46 1.43 1faqA17 LYS 179 HD2 -0.04 -0.05 0.01 -0.04 1.69 1.57 1faqA17 LYS 179 HD3 -0.03 0.07 0.01 -0.04 1.68 1.68 1faqA17 LYS 179 HE2 -0.04 0.00 0.01 -0.04 2.99 2.93 1faqA17 LYS 179 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 1faqA17 VAL 180 H -0.13 -0.12 -0.83 -0.55 8.24 6.60 1faqA17 VAL 180 HA -0.05 -0.02 0.29 -0.75 4.13 3.60 1faqA17 VAL 180 HB -0.21 -0.04 -0.09 -0.04 2.12 1.74 1faqA17 VAL 180 HG13 -0.14 -0.01 -0.18 -0.04 0.97 0.60 1faqA17 VAL 180 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 1faqA17 PRO 181 HA -0.02 0.12 0.49 -0.51 4.44 4.52 1faqA17 PRO 181 HB2 -0.01 -0.02 0.01 -0.04 2.28 2.22 1faqA17 PRO 181 HB3 -0.02 0.03 0.10 -0.04 2.02 2.10 1faqA17 PRO 181 HG2 -0.02 -0.08 0.15 -0.04 2.03 2.04 1faqA17 PRO 181 HG3 -0.03 0.04 0.12 -0.04 2.03 2.12 1faqA17 PRO 181 HD2 -0.02 -0.02 0.22 -0.04 3.68 3.82 1faqA17 PRO 181 HD3 -0.03 0.34 0.33 -0.04 3.65 4.24 1faqA17 THR 182 H -0.01 0.02 0.06 -0.55 8.28 7.80 1faqA17 THR 182 HA -0.01 0.09 0.47 -0.75 4.39 4.18 1faqA17 THR 182 HB 0.05 -0.03 0.09 -0.04 4.32 4.39 1faqA17 THR 182 HG23 0.00 -0.03 -0.06 -0.04 1.22 1.09 1faqA17 MET 183 H -0.09 0.14 0.05 -0.55 8.47 8.03 1faqA17 MET 183 HA -0.31 0.19 0.73 -0.75 4.52 4.38 1faqA17 MET 183 HB2 -0.06 0.06 -0.02 -0.04 2.15 2.08 1faqA17 MET 183 HB3 -0.13 0.03 0.12 -0.04 2.03 2.01 1faqA17 MET 183 HG2 -0.04 -0.25 0.13 -0.04 2.63 2.44 1faqA17 MET 183 HG3 0.01 0.14 0.04 -0.04 2.56 2.71 1faqA17 MET 183 HE3 0.03 -0.02 0.05 -0.04 2.10 2.12 1faqA17 CYS 184 H -0.40 0.01 0.09 -0.55 8.50 7.65 1faqA17 CYS 184 HA -0.41 -0.09 0.27 -0.75 4.58 3.60 1faqA17 CYS 184 HB2 -0.06 -0.15 0.02 -0.04 2.97 2.74 1faqA17 CYS 184 HB3 -0.06 0.13 -0.21 -0.04 2.97 2.79 1faqA17 VAL 185 H -0.07 -0.02 0.08 -0.55 8.24 7.68 1faqA17 VAL 185 HA 0.00 -0.03 0.40 -0.75 4.13 3.75 1faqA17 VAL 185 HB -0.04 0.21 0.09 -0.04 2.12 2.34 1faqA17 VAL 185 HG13 -0.02 0.00 -0.00 -0.04 0.97 0.91 1faqA17 VAL 185 HG23 -0.01 -0.05 -0.14 -0.04 0.95 0.71 1faqA17 ASP 186 H 0.04 -0.02 0.04 -0.55 8.40 7.92 1faqA17 ASP 186 HA 0.08 0.19 0.68 -0.75 4.63 4.83 1faqA17 ASP 186 HB2 0.16 -0.16 0.15 -0.04 2.71 2.82 1faqA17 ASP 186 HB3 0.03 0.05 -0.04 -0.04 2.70 2.70 1faqA17 TRP 187 H 0.44 0.03 0.04 -0.55 7.97 7.93 1faqA17 TRP 187 HA 0.00 0.12 0.18 -0.75 4.62 4.17 1faqA17 TRP 187 HB2 0.02 -0.03 0.11 -0.04 3.23 3.28 1faqA17 TRP 187 HB3 0.01 0.03 0.07 -0.04 3.23 3.30 1faqA17 TRP 187 HD1 -0.01 -0.06 0.02 -0.04 7.22 7.14 1faqA17 TRP 187 HE1 -0.01 0.01 0.00 -0.04 10.20 10.16 1faqA17 TRP 187 HE3 0.01 -0.00 0.02 -0.04 7.59 7.58 1faqA17 TRP 187 HZ2 -0.00 0.00 0.00 -0.04 7.44 7.40 1faqA17 TRP 187 HZ3 0.00 -0.00 0.01 -0.04 7.13 7.10 1faqA17 TRP 187 HH2 -0.00 -0.00 0.01 -0.04 7.19 7.15