============================================================================= 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 -1.757 -6.008 -1.349 -99.200 -91.000 PHE 6 1.000 0.579 -5.547 2.185 -99.200 -91.000 PHE 11 1.000 5.921 3.372 -3.415 -99.200 -91.000 PHE 16 1.000 -0.598 10.582 -10.355 -99.200 -91.000 PHE 23 1.000 1.277 13.397 -3.866 -99.200 -91.000 PHE 28 1.000 4.583 -0.037 4.313 -99.200 -91.000 TYR 35 0.840 -3.443 -1.266 -5.417 -99.200 -91.000 PHE 37 1.000 -2.117 0.465 0.810 -99.200 -91.000 HIS 38 0.900 -1.599 8.197 -0.265 -99.200 -91.000 HIS 40 0.900 -6.465 8.812 4.732 -99.200 -91.000 TRP 52 1.040 -6.944 -4.593 -15.038 -99.200 -91.000 TRP6 52 1.020 -5.616 -2.602 -14.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA10 LEU 136 HA -0.01 -0.05 0.14 -0.75 4.35 3.68 1faqA10 LEU 136 HB2 -0.01 -0.03 0.04 -0.04 1.64 1.60 1faqA10 LEU 136 HB3 -0.01 0.12 -0.00 -0.04 1.64 1.70 1faqA10 LEU 136 HG -0.02 -0.04 0.06 -0.04 1.64 1.60 1faqA10 LEU 136 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1faqA10 LEU 136 HD23 -0.02 0.02 0.00 -0.04 0.89 0.85 1faqA10 THR 137 H -0.01 0.06 0.05 -0.55 8.28 7.83 1faqA10 THR 137 HA -0.00 0.24 0.85 -0.75 4.39 4.72 1faqA10 THR 137 HB -0.01 -0.03 -0.01 -0.04 4.32 4.23 1faqA10 THR 137 HG23 -0.00 0.01 0.07 -0.04 1.22 1.26 1faqA10 THR 138 H -0.00 0.20 0.15 -0.55 8.28 8.07 1faqA10 THR 138 HA 0.02 0.14 0.82 -0.75 4.39 4.61 1faqA10 THR 138 HB 0.02 0.03 0.05 -0.04 4.32 4.37 1faqA10 THR 138 HG23 0.06 -0.02 0.06 -0.04 1.22 1.28 1faqA10 HIS 139 H 0.09 0.17 0.16 -0.55 8.41 8.29 1faqA10 HIS 139 HA -0.19 -0.06 0.42 -0.75 4.63 4.05 1faqA10 HIS 139 HB2 -0.00 0.08 0.22 -0.04 3.26 3.52 1faqA10 HIS 139 HB3 -0.00 0.08 -0.02 -0.04 3.20 3.21 1faqA10 HIS 139 HD2 -0.24 -0.01 0.20 -0.04 6.97 6.87 1faqA10 HIS 139 HE1 0.29 0.08 -0.02 -0.04 7.75 8.05 1faqA10 ASN 140 H -1.15 0.17 0.26 -0.55 8.53 7.25 1faqA10 ASN 140 HA -0.32 0.21 0.62 -0.75 4.76 4.51 1faqA10 ASN 140 HB2 -0.17 0.01 -0.16 -0.04 2.88 2.51 1faqA10 ASN 140 HB3 -0.22 -0.30 0.12 -0.04 2.79 2.35 1faqA10 ASN 140 HD21 -0.03 -0.07 0.02 -0.04 7.03 6.90 1faqA10 ASN 140 HD22 0.00 0.08 0.03 -0.04 7.74 7.81 1faqA10 PHE 141 H -0.01 0.24 0.07 -0.55 8.34 8.09 1faqA10 PHE 141 HA -0.05 0.11 0.55 -0.75 4.62 4.47 1faqA10 PHE 141 HB2 -0.28 0.01 0.07 -0.04 3.15 2.90 1faqA10 PHE 141 HB3 -0.51 0.03 -0.05 -0.04 3.06 2.48 1faqA10 PHE 141 HD2 -0.16 0.01 -0.12 -0.04 7.28 6.98 1faqA10 PHE 141 HE2 0.04 0.06 -0.14 -0.04 7.38 7.30 1faqA10 PHE 141 HZ 0.19 0.06 -0.09 -0.04 7.32 7.44 1faqA10 ALA 142 H 0.25 0.34 0.17 -0.55 8.40 8.61 1faqA10 ALA 142 HA 0.27 0.18 0.97 -0.75 4.34 5.01 1faqA10 ALA 142 HB3 0.09 0.01 0.04 -0.04 1.41 1.51 1faqA10 ARG 143 H 0.13 0.16 0.13 -0.55 8.46 8.33 1faqA10 ARG 143 HA -0.93 0.45 0.89 -0.75 4.34 4.00 1faqA10 ARG 143 HB2 -0.35 -0.02 0.07 -0.04 1.90 1.57 1faqA10 ARG 143 HB3 -1.19 0.04 0.09 -0.04 1.80 0.70 1faqA10 ARG 143 HG2 0.05 0.01 0.08 -0.04 1.67 1.77 1faqA10 ARG 143 HG3 0.24 -0.02 0.14 -0.04 1.67 1.99 1faqA10 ARG 143 HD2 -0.01 -0.06 0.23 -0.04 3.22 3.33 1faqA10 ARG 143 HD3 -0.05 0.01 0.16 -0.04 3.22 3.30 1faqA10 LYS 144 H -0.19 0.40 0.17 -0.55 8.42 8.25 1faqA10 LYS 144 HA -0.16 0.04 0.40 -0.75 4.32 3.86 1faqA10 LYS 144 HB2 -0.04 -0.08 0.11 -0.04 1.87 1.82 1faqA10 LYS 144 HB3 -0.04 0.16 -0.09 -0.04 1.79 1.78 1faqA10 LYS 144 HG2 0.11 -0.04 -0.36 -0.04 1.46 1.13 1faqA10 LYS 144 HG3 0.14 0.20 -0.23 -0.04 1.46 1.53 1faqA10 LYS 144 HD2 0.03 0.02 -0.18 -0.04 1.69 1.52 1faqA10 LYS 144 HD3 0.07 -0.06 -0.17 -0.04 1.68 1.49 1faqA10 LYS 144 HE2 0.07 0.08 -0.06 -0.04 2.99 3.03 1faqA10 LYS 144 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 1faqA10 THR 145 H -0.16 0.12 0.12 -0.55 8.28 7.81 1faqA10 THR 145 HA -0.69 0.02 0.52 -0.75 4.39 3.48 1faqA10 THR 145 HB -0.12 0.00 0.03 -0.04 4.32 4.19 1faqA10 THR 145 HG23 -0.19 -0.01 -0.01 -0.04 1.22 0.98 1faqA10 PHE 146 H -0.37 0.12 -0.09 -0.55 8.34 7.45 1faqA10 PHE 146 HA -0.02 0.22 0.76 -0.75 4.62 4.82 1faqA10 PHE 146 HB2 -0.03 0.08 -0.02 -0.04 3.15 3.15 1faqA10 PHE 146 HB3 -0.02 0.04 0.06 -0.04 3.06 3.11 1faqA10 PHE 146 HD2 -0.06 0.10 -0.34 -0.04 7.28 6.95 1faqA10 PHE 146 HE2 -0.11 -0.01 -0.12 -0.04 7.38 7.10 1faqA10 PHE 146 HZ -0.13 -0.15 -0.28 -0.04 7.32 6.72 1faqA10 LEU 147 H 0.02 -0.01 -0.31 -0.55 8.37 7.53 1faqA10 LEU 147 HA 0.02 -0.10 0.35 -0.75 4.35 3.86 1faqA10 LEU 147 HB2 0.07 0.05 -0.47 -0.04 1.64 1.24 1faqA10 LEU 147 HB3 0.05 0.04 0.14 -0.04 1.64 1.82 1faqA10 LEU 147 HG 0.03 -0.06 -0.01 -0.04 1.64 1.56 1faqA10 LEU 147 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 1faqA10 LEU 147 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.85 1faqA10 LYS 148 H -0.01 -0.05 0.02 -0.55 8.42 7.82 1faqA10 LYS 148 HA -0.01 -0.08 0.34 -0.75 4.32 3.83 1faqA10 LYS 148 HB2 0.03 0.25 -0.27 -0.04 1.87 1.84 1faqA10 LYS 148 HB3 0.02 0.06 0.12 -0.04 1.79 1.95 1faqA10 LYS 148 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1faqA10 LYS 148 HG3 -0.00 -0.07 0.07 -0.04 1.46 1.42 1faqA10 LYS 148 HD2 0.01 -0.17 -0.23 -0.04 1.69 1.26 1faqA10 LYS 148 HD3 0.02 0.07 -0.10 -0.04 1.68 1.62 1faqA10 LYS 148 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1faqA10 LYS 148 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1faqA10 LEU 149 H -0.01 0.03 0.13 -0.55 8.37 7.97 1faqA10 LEU 149 HA 0.04 0.03 0.43 -0.75 4.35 4.10 1faqA10 LEU 149 HB2 0.07 -0.00 0.10 -0.04 1.64 1.76 1faqA10 LEU 149 HB3 -0.01 -0.07 0.13 -0.04 1.64 1.65 1faqA10 LEU 149 HG -0.03 -0.05 0.16 -0.04 1.64 1.67 1faqA10 LEU 149 HD13 -0.20 0.04 -0.13 -0.04 0.93 0.60 1faqA10 LEU 149 HD23 -0.12 -0.01 0.05 -0.04 0.89 0.77 1faqA10 ALA 150 H 0.01 0.31 0.20 -0.55 8.40 8.37 1faqA10 ALA 150 HA 0.06 0.29 0.84 -0.75 4.34 4.77 1faqA10 ALA 150 HB3 0.12 0.02 0.06 -0.04 1.41 1.58 1faqA10 PHE 151 H 0.09 0.25 0.08 -0.55 8.34 8.21 1faqA10 PHE 151 HA 0.04 -0.05 0.52 -0.75 4.62 4.38 1faqA10 PHE 151 HB2 0.03 -0.01 -0.13 -0.04 3.15 3.00 1faqA10 PHE 151 HB3 0.02 0.07 -0.24 -0.04 3.06 2.87 1faqA10 PHE 151 HD2 0.08 -0.02 -0.40 -0.04 7.28 6.89 1faqA10 PHE 151 HE2 0.10 -0.03 -0.03 -0.04 7.38 7.37 1faqA10 PHE 151 HZ 0.08 -0.03 -0.00 -0.04 7.32 7.33 1faqA10 CYS 152 H 0.06 0.57 -0.06 -0.55 8.50 8.52 1faqA10 CYS 152 HA -0.10 0.20 0.63 -0.75 4.58 4.55 1faqA10 CYS 152 HB2 -0.09 0.10 0.15 -0.04 2.97 3.09 1faqA10 CYS 152 HB3 0.12 -0.15 0.29 -0.04 2.97 3.19 1faqA10 ASP 153 H -0.14 0.29 0.29 -0.55 8.40 8.29 1faqA10 ASP 153 HA 0.01 0.11 0.28 -0.75 4.63 4.28 1faqA10 ASP 153 HB2 -0.16 -0.04 0.12 -0.04 2.71 2.59 1faqA10 ASP 153 HB3 -0.00 0.05 0.10 -0.04 2.70 2.81 1faqA10 ILE 154 H 0.01 -0.13 -0.52 -0.55 8.25 7.06 1faqA10 ILE 154 HA 0.04 0.21 0.67 -0.75 4.18 4.34 1faqA10 ILE 154 HB 0.08 -0.17 -0.03 -0.04 1.89 1.73 1faqA10 ILE 154 HG12 0.05 -0.08 -0.16 -0.04 1.49 1.26 1faqA10 ILE 154 HG13 0.00 -0.03 0.01 -0.04 1.21 1.15 1faqA10 ILE 154 HG23 0.04 0.00 0.01 -0.04 0.93 0.95 1faqA10 ILE 154 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 1faqA10 CYS 155 H 0.09 -0.04 -0.13 -0.55 8.50 7.87 1faqA10 CYS 155 HA 0.06 0.22 0.80 -0.75 4.58 4.90 1faqA10 CYS 155 HB2 0.16 -0.05 0.28 -0.04 2.97 3.32 1faqA10 CYS 155 HB3 0.01 0.02 0.13 -0.04 2.97 3.09 1faqA10 GLN 156 H 0.09 -0.01 0.24 -0.55 8.47 8.24 1faqA10 GLN 156 HA 0.07 0.10 0.30 -0.75 4.36 4.08 1faqA10 GLN 156 HB2 0.05 -0.09 -0.40 -0.04 2.15 1.67 1faqA10 GLN 156 HB3 0.07 -0.06 -0.05 -0.04 2.02 1.94 1faqA10 GLN 156 HG2 0.05 0.14 0.27 -0.04 2.40 2.81 1faqA10 GLN 156 HG3 0.04 -0.04 0.10 -0.04 2.39 2.44 1faqA10 GLN 156 HE21 0.03 0.06 0.03 -0.04 6.97 7.05 1faqA10 GLN 156 HE22 0.03 -0.04 0.03 -0.04 7.69 7.66 1faqA10 LYS 157 H 0.10 -0.07 0.23 -0.55 8.42 8.13 1faqA10 LYS 157 HA 0.34 0.27 0.95 -0.75 4.32 5.12 1faqA10 LYS 157 HB2 0.16 0.01 0.08 -0.04 1.87 2.07 1faqA10 LYS 157 HB3 0.41 -0.07 0.18 -0.04 1.79 2.27 1faqA10 LYS 157 HG2 0.16 0.05 -0.04 -0.04 1.46 1.59 1faqA10 LYS 157 HG3 0.13 -0.06 -0.47 -0.04 1.46 1.02 1faqA10 LYS 157 HD2 0.06 -0.04 -0.01 -0.04 1.69 1.65 1faqA10 LYS 157 HD3 0.12 0.02 -0.02 -0.04 1.68 1.76 1faqA10 LYS 157 HE2 0.05 0.03 -0.04 -0.04 2.99 2.99 1faqA10 LYS 157 HE3 0.06 0.02 -0.11 -0.04 2.99 2.91 1faqA10 PHE 158 H 0.48 0.11 0.15 -0.55 8.34 8.53 1faqA10 PHE 158 HA -1.10 0.32 0.50 -0.75 4.62 3.59 1faqA10 PHE 158 HB2 -0.47 0.06 0.09 -0.04 3.15 2.78 1faqA10 PHE 158 HB3 -0.38 0.01 0.15 -0.04 3.06 2.80 1faqA10 PHE 158 HD2 -0.07 0.01 -0.12 -0.04 7.28 7.06 1faqA10 PHE 158 HE2 -0.04 -0.01 -0.14 -0.04 7.38 7.15 1faqA10 PHE 158 HZ -0.05 0.01 -0.10 -0.04 7.32 7.15 1faqA10 LEU 159 H -0.21 0.32 -0.36 -0.55 8.37 7.58 1faqA10 LEU 159 HA -0.23 0.15 0.76 -0.75 4.35 4.27 1faqA10 LEU 159 HB2 -0.08 -0.11 -0.41 -0.04 1.64 1.00 1faqA10 LEU 159 HB3 0.05 0.00 -0.12 -0.04 1.64 1.52 1faqA10 LEU 159 HG -0.06 0.02 -0.32 -0.04 1.64 1.24 1faqA10 LEU 159 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.75 1faqA10 LEU 159 HD23 -0.65 0.00 -0.09 -0.04 0.89 0.11 1faqA10 LEU 160 H -0.06 0.13 0.01 -0.55 8.37 7.90 1faqA10 LEU 160 HA 0.01 0.19 0.81 -0.75 4.35 4.61 1faqA10 LEU 160 HB2 0.02 -0.03 0.06 -0.04 1.64 1.65 1faqA10 LEU 160 HB3 0.27 0.04 -0.12 -0.04 1.64 1.79 1faqA10 LEU 160 HG 0.04 -0.04 -0.22 -0.04 1.64 1.38 1faqA10 LEU 160 HD13 0.02 0.05 -0.10 -0.04 0.93 0.86 1faqA10 LEU 160 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.71 1faqA10 ASN 161 H -0.17 0.11 0.04 -0.55 8.53 7.96 1faqA10 ASN 161 HA -0.81 0.05 0.31 -0.75 4.76 3.56 1faqA10 ASN 161 HB2 -0.28 0.06 -0.20 -0.04 2.88 2.42 1faqA10 ASN 161 HB3 -0.26 -0.08 0.05 -0.04 2.79 2.45 1faqA10 ASN 161 HD21 -0.11 -0.05 0.08 -0.04 7.03 6.91 1faqA10 ASN 161 HD22 -0.06 0.05 0.03 -0.04 7.74 7.71 1faqA10 GLY 162 H -0.63 0.15 0.16 -0.55 8.43 7.56 1faqA10 GLY 162 HA2 -0.19 0.13 0.76 -0.51 4.01 4.20 1faqA10 GLY 162 HA3 -0.05 -0.04 0.32 -0.51 4.01 3.73 1faqA10 PHE 163 H 0.15 0.17 0.19 -0.55 8.34 8.29 1faqA10 PHE 163 HA 0.09 0.41 0.85 -0.75 4.62 5.23 1faqA10 PHE 163 HB2 -0.31 0.07 0.04 -0.04 3.15 2.90 1faqA10 PHE 163 HB3 -0.19 -0.04 -0.03 -0.04 3.06 2.76 1faqA10 PHE 163 HD2 -0.00 -0.08 -0.35 -0.04 7.28 6.81 1faqA10 PHE 163 HE2 0.02 -0.03 -0.15 -0.04 7.38 7.17 1faqA10 PHE 163 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.24 1faqA10 ARG 164 H 0.16 0.42 0.29 -0.55 8.46 8.79 1faqA10 ARG 164 HA -0.29 0.29 1.08 -0.75 4.34 4.67 1faqA10 ARG 164 HB2 -0.64 -0.02 0.04 -0.04 1.90 1.25 1faqA10 ARG 164 HB3 -0.40 -0.01 -0.17 -0.04 1.80 1.19 1faqA10 ARG 164 HG2 -0.95 -0.01 0.28 -0.04 1.67 0.94 1faqA10 ARG 164 HG3 -3.77 -0.09 -0.10 -0.04 1.67 -2.33 1faqA10 ARG 164 HD2 -0.36 0.04 -0.13 -0.04 3.22 2.73 1faqA10 ARG 164 HD3 -0.52 -0.07 -0.22 -0.04 3.22 2.37 1faqA10 CYS 165 H -0.10 0.32 0.25 -0.55 8.50 8.41 1faqA10 CYS 165 HA -0.28 0.10 0.48 -0.75 4.58 4.13 1faqA10 CYS 165 HB2 -0.55 0.28 0.29 -0.04 2.97 2.95 1faqA10 CYS 165 HB3 0.02 -0.16 0.34 -0.04 2.97 3.13 1faqA10 GLN 166 H -0.10 0.22 0.11 -0.55 8.47 8.15 1faqA10 GLN 166 HA -0.05 0.17 0.54 -0.75 4.36 4.26 1faqA10 GLN 166 HB2 -0.03 -0.02 0.10 -0.04 2.15 2.16 1faqA10 GLN 166 HB3 -0.01 0.06 0.16 -0.04 2.02 2.18 1faqA10 GLN 166 HG2 -0.03 0.00 -0.14 -0.04 2.40 2.19 1faqA10 GLN 166 HG3 0.00 0.01 -0.01 -0.04 2.39 2.36 1faqA10 GLN 166 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 1faqA10 GLN 166 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 1faqA10 THR 167 H -0.05 -0.17 -0.51 -0.55 8.28 7.00 1faqA10 THR 167 HA -0.01 0.28 0.88 -0.75 4.39 4.78 1faqA10 THR 167 HB -0.01 0.04 -0.07 -0.04 4.32 4.24 1faqA10 THR 167 HG23 -0.01 0.03 -0.00 -0.04 1.22 1.20 1faqA10 CYS 168 H -0.00 -0.19 0.02 -0.55 8.50 7.78 1faqA10 CYS 168 HA 0.02 0.29 0.83 -0.75 4.58 4.97 1faqA10 CYS 168 HB2 -0.03 0.02 0.02 -0.04 2.97 2.94 1faqA10 CYS 168 HB3 -0.03 0.06 -0.06 -0.04 2.97 2.91 1faqA10 GLY 169 H 0.01 0.03 0.06 -0.55 8.43 7.98 1faqA10 GLY 169 HA2 -0.03 0.09 0.36 -0.51 4.01 3.91 1faqA10 GLY 169 HA3 0.03 0.12 0.54 -0.51 4.01 4.19 1faqA10 TYR 170 H 0.07 0.04 0.26 -0.55 8.29 8.12 1faqA10 TYR 170 HA -0.02 0.27 0.89 -0.75 4.56 4.95 1faqA10 TYR 170 HB2 0.09 -0.08 0.06 -0.04 3.06 3.09 1faqA10 TYR 170 HB3 0.15 -0.00 0.05 -0.04 2.98 3.14 1faqA10 TYR 170 HD2 0.19 0.07 -0.06 -0.04 7.15 7.32 1faqA10 TYR 170 HE2 -0.07 0.06 -0.02 -0.04 6.85 6.78 1faqA10 LYS 171 H -0.59 0.23 0.23 -0.55 8.42 7.73 1faqA10 LYS 171 HA -0.26 0.28 0.82 -0.75 4.32 4.41 1faqA10 LYS 171 HB2 -0.14 -0.05 -0.03 -0.04 1.87 1.60 1faqA10 LYS 171 HB3 -0.47 0.12 -0.20 -0.04 1.79 1.20 1faqA10 LYS 171 HG2 -0.19 -0.07 0.08 -0.04 1.46 1.25 1faqA10 LYS 171 HG3 -0.08 -0.14 -0.05 -0.04 1.46 1.15 1faqA10 LYS 171 HD2 -0.21 0.08 -0.28 -0.04 1.69 1.25 1faqA10 LYS 171 HD3 -0.37 -0.10 0.18 -0.04 1.68 1.34 1faqA10 LYS 171 HE2 -0.08 0.06 0.15 -0.04 2.99 3.08 1faqA10 LYS 171 HE3 -0.00 -0.19 0.09 -0.04 2.99 2.84 1faqA10 PHE 172 H -0.21 0.46 0.28 -0.55 8.34 8.32 1faqA10 PHE 172 HA -0.34 -0.07 0.52 -0.75 4.62 3.98 1faqA10 PHE 172 HB2 0.00 -0.12 0.10 -0.04 3.15 3.09 1faqA10 PHE 172 HB3 -0.06 0.13 -0.27 -0.04 3.06 2.81 1faqA10 PHE 172 HD2 0.24 -0.08 -0.37 -0.04 7.28 7.03 1faqA10 PHE 172 HE2 0.26 -0.09 -0.18 -0.04 7.38 7.33 1faqA10 PHE 172 HZ 0.16 -0.04 0.00 -0.04 7.32 7.40 1faqA10 HIS 173 H -0.24 0.05 0.08 -0.55 8.41 7.75 1faqA10 HIS 173 HA 0.10 0.18 0.51 -0.75 4.63 4.66 1faqA10 HIS 173 HB2 0.09 -0.16 0.22 -0.04 3.26 3.37 1faqA10 HIS 173 HB3 0.03 0.11 0.16 -0.04 3.20 3.45 1faqA10 HIS 173 HD2 -0.13 0.01 -0.01 -0.04 6.97 6.79 1faqA10 HIS 173 HE1 -0.14 0.02 0.13 -0.04 7.75 7.72 1faqA10 GLU 174 H 0.34 0.16 0.14 -0.55 8.60 8.69 1faqA10 GLU 174 HA 0.28 0.22 0.70 -0.75 4.29 4.73 1faqA10 GLU 174 HB2 0.14 0.05 0.11 -0.04 2.09 2.35 1faqA10 GLU 174 HB3 0.18 0.05 0.07 -0.04 1.99 2.26 1faqA10 GLU 174 HG2 0.53 -0.17 0.12 -0.04 2.34 2.77 1faqA10 GLU 174 HG3 0.24 0.06 -0.07 -0.04 2.34 2.53 1faqA10 HIS 175 H 0.49 0.03 -0.10 -0.55 8.41 8.29 1faqA10 HIS 175 HA 0.06 0.16 0.53 -0.75 4.63 4.63 1faqA10 HIS 175 HB2 0.12 -0.08 -0.00 -0.04 3.26 3.27 1faqA10 HIS 175 HB3 0.06 0.12 0.17 -0.04 3.20 3.50 1faqA10 HIS 175 HD2 0.02 0.07 0.03 -0.04 6.97 7.04 1faqA10 HIS 175 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 1faqA10 CYS 176 H 0.25 0.15 -1.03 -0.55 8.50 7.32 1faqA10 CYS 176 HA -0.11 0.20 0.53 -0.75 4.58 4.45 1faqA10 CYS 176 HB2 -0.48 0.06 0.02 -0.04 2.97 2.53 1faqA10 CYS 176 HB3 -0.02 0.09 -0.02 -0.04 2.97 2.98 1faqA10 SER 177 H 0.03 0.13 -0.04 -0.55 8.46 8.04 1faqA10 SER 177 HA -0.03 0.22 0.73 -0.75 4.49 4.65 1faqA10 SER 177 HB2 0.07 -0.03 0.12 -0.04 3.95 4.07 1faqA10 SER 177 HB3 0.16 0.06 0.04 -0.04 3.93 4.15 1faqA10 THR 178 H -0.02 0.05 0.10 -0.55 8.28 7.86 1faqA10 THR 178 HA -0.04 0.21 0.51 -0.75 4.39 4.32 1faqA10 THR 178 HB -0.03 -0.02 0.00 -0.04 4.32 4.23 1faqA10 THR 178 HG23 -0.03 0.02 -0.01 -0.04 1.22 1.16 1faqA10 LYS 179 H -0.07 -0.13 -0.28 -0.55 8.42 7.39 1faqA10 LYS 179 HA -0.05 0.07 0.27 -0.75 4.32 3.86 1faqA10 LYS 179 HB2 -0.05 -0.11 -0.07 -0.04 1.87 1.60 1faqA10 LYS 179 HB3 -0.07 0.03 -0.16 -0.04 1.79 1.55 1faqA10 LYS 179 HG2 -0.02 -0.03 0.00 -0.04 1.46 1.37 1faqA10 LYS 179 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 1faqA10 LYS 179 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 1faqA10 LYS 179 HD3 -0.03 0.02 0.06 -0.04 1.68 1.69 1faqA10 LYS 179 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1faqA10 LYS 179 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 1faqA10 VAL 180 H -0.15 -0.05 -0.88 -0.55 8.24 6.61 1faqA10 VAL 180 HA -0.12 -0.03 0.29 -0.75 4.13 3.51 1faqA10 VAL 180 HB -0.04 0.18 -0.04 -0.04 2.12 2.18 1faqA10 VAL 180 HG13 -0.11 -0.00 -0.20 -0.04 0.97 0.62 1faqA10 VAL 180 HG23 -0.37 -0.09 -0.03 -0.04 0.95 0.42 1faqA10 PRO 181 HA -0.06 0.16 0.39 -0.51 4.44 4.42 1faqA10 PRO 181 HB2 -0.09 -0.13 0.20 -0.04 2.28 2.22 1faqA10 PRO 181 HB3 -0.08 0.06 0.14 -0.04 2.02 2.11 1faqA10 PRO 181 HG2 -0.17 0.23 0.07 -0.04 2.03 2.11 1faqA10 PRO 181 HG3 -0.12 0.03 0.10 -0.04 2.03 1.99 1faqA10 PRO 181 HD2 -0.20 0.01 0.08 -0.04 3.68 3.53 1faqA10 PRO 181 HD3 -0.12 0.16 0.19 -0.04 3.65 3.84 1faqA10 THR 182 H -0.06 0.11 0.13 -0.55 8.28 7.91 1faqA10 THR 182 HA -0.02 0.06 0.34 -0.75 4.39 4.01 1faqA10 THR 182 HB -0.05 0.00 0.03 -0.04 4.32 4.26 1faqA10 THR 182 HG23 -0.02 -0.00 0.04 -0.04 1.22 1.20 1faqA10 MET 183 H -0.14 0.10 -0.58 -0.55 8.47 7.30 1faqA10 MET 183 HA -0.25 0.05 0.37 -0.75 4.52 3.94 1faqA10 MET 183 HB2 -0.09 0.05 -0.52 -0.04 2.15 1.56 1faqA10 MET 183 HB3 -0.17 0.09 -0.18 -0.04 2.03 1.73 1faqA10 MET 183 HG2 -0.20 -0.25 0.16 -0.04 2.63 2.30 1faqA10 MET 183 HG3 0.01 0.07 0.22 -0.04 2.56 2.81 1faqA10 MET 183 HE3 -0.06 -0.01 -0.35 -0.04 2.10 1.64 1faqA10 CYS 184 H -0.89 0.03 0.09 -0.55 8.50 7.18 1faqA10 CYS 184 HA -0.80 0.03 0.37 -0.75 4.58 3.43 1faqA10 CYS 184 HB2 -0.44 0.02 -0.04 -0.04 2.97 2.47 1faqA10 CYS 184 HB3 -0.52 -0.03 0.11 -0.04 2.97 2.50 1faqA10 VAL 185 H -0.52 0.10 0.14 -0.55 8.24 7.40 1faqA10 VAL 185 HA -0.23 0.19 0.63 -0.75 4.13 3.97 1faqA10 VAL 185 HB -0.19 0.03 0.21 -0.04 2.12 2.13 1faqA10 VAL 185 HG13 -0.18 0.02 0.07 -0.04 0.97 0.83 1faqA10 VAL 185 HG23 -0.23 -0.01 0.06 -0.04 0.95 0.73 1faqA10 ASP 186 H -0.27 0.21 -0.65 -0.55 8.40 7.15 1faqA10 ASP 186 HA -0.51 0.09 0.44 -0.75 4.63 3.89 1faqA10 ASP 186 HB2 -0.06 -0.07 0.11 -0.04 2.71 2.65 1faqA10 ASP 186 HB3 -0.13 -0.03 -0.01 -0.04 2.70 2.49 1faqA10 TRP 187 H -0.06 0.09 0.05 -0.55 7.97 7.50 1faqA10 TRP 187 HA -0.01 0.18 0.34 -0.75 4.62 4.38 1faqA10 TRP 187 HB2 0.00 0.00 0.10 -0.04 3.23 3.29 1faqA10 TRP 187 HB3 -0.00 0.02 0.07 -0.04 3.23 3.27 1faqA10 TRP 187 HD1 -0.00 0.02 -0.02 -0.04 7.22 7.18 1faqA10 TRP 187 HE1 0.01 0.00 -0.01 -0.04 10.20 10.15 1faqA10 TRP 187 HE3 0.02 0.00 0.06 -0.04 7.59 7.62 1faqA10 TRP 187 HZ2 0.01 0.00 0.00 -0.04 7.44 7.42 1faqA10 TRP 187 HZ3 0.03 0.02 0.03 -0.04 7.13 7.16 1faqA10 TRP 187 HH2 0.02 -0.00 0.01 -0.04 7.19 7.17