============================================================================= 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 -1.666 -6.402 -1.854 -99.200 -91.000 PHE 6 1.000 0.361 -4.903 2.656 -99.200 -91.000 PHE 11 1.000 4.879 3.907 -5.289 -99.200 -91.000 PHE 16 1.000 -1.879 10.597 -9.853 -99.200 -91.000 PHE 23 1.000 1.142 13.289 -4.227 -99.200 -91.000 PHE 28 1.000 4.137 0.390 4.532 -99.200 -91.000 TYR 35 0.840 -3.067 -1.692 -3.735 -99.200 -91.000 PHE 37 1.000 -1.581 0.533 1.486 -99.200 -91.000 HIS 38 0.900 -1.345 8.131 -0.093 -99.200 -91.000 HIS 40 0.900 -5.228 9.095 5.192 -99.200 -91.000 TRP 52 1.040 -12.354 -17.417 -5.397 -99.200 -91.000 TRP6 52 1.020 -14.313 -16.326 -6.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA5 LEU 136 HA 0.02 0.01 0.18 -0.75 4.35 3.80 1faqA5 LEU 136 HB2 0.02 -0.13 0.12 -0.04 1.64 1.62 1faqA5 LEU 136 HB3 0.02 0.04 -0.02 -0.04 1.64 1.63 1faqA5 LEU 136 HG 0.03 0.01 0.04 -0.04 1.64 1.68 1faqA5 LEU 136 HD13 0.05 0.00 0.03 -0.04 0.93 0.97 1faqA5 LEU 136 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 1faqA5 THR 137 H 0.02 0.14 0.05 -0.55 8.28 7.93 1faqA5 THR 137 HA 0.01 0.08 0.48 -0.75 4.39 4.20 1faqA5 THR 137 HB 0.01 -0.02 0.08 -0.04 4.32 4.35 1faqA5 THR 137 HG23 0.02 -0.07 -0.06 -0.04 1.22 1.08 1faqA5 THR 138 H 0.01 0.03 -0.34 -0.55 8.28 7.44 1faqA5 THR 138 HA 0.02 -0.11 0.29 -0.75 4.39 3.83 1faqA5 THR 138 HB -0.00 0.24 0.15 -0.04 4.32 4.66 1faqA5 THR 138 HG23 0.02 -0.02 -0.02 -0.04 1.22 1.15 1faqA5 HIS 139 H 0.06 0.04 0.08 -0.55 8.41 8.05 1faqA5 HIS 139 HA -0.15 -0.00 0.38 -0.75 4.63 4.10 1faqA5 HIS 139 HB2 -0.07 -0.06 0.16 -0.04 3.26 3.25 1faqA5 HIS 139 HB3 -0.27 0.11 -0.00 -0.04 3.20 2.99 1faqA5 HIS 139 HD2 0.36 0.10 0.01 -0.04 6.97 7.39 1faqA5 HIS 139 HE1 -0.23 0.06 0.02 -0.04 7.75 7.57 1faqA5 ASN 140 H -1.09 0.16 0.21 -0.55 8.53 7.27 1faqA5 ASN 140 HA -0.44 0.18 0.53 -0.75 4.76 4.28 1faqA5 ASN 140 HB2 -0.22 0.02 -0.34 -0.04 2.88 2.29 1faqA5 ASN 140 HB3 -0.22 -0.30 -0.03 -0.04 2.79 2.19 1faqA5 ASN 140 HD21 -0.07 -0.18 0.05 -0.04 7.03 6.78 1faqA5 ASN 140 HD22 -0.04 0.06 0.03 -0.04 7.74 7.76 1faqA5 PHE 141 H -0.12 0.26 0.05 -0.55 8.34 7.98 1faqA5 PHE 141 HA 0.05 0.09 0.54 -0.75 4.62 4.54 1faqA5 PHE 141 HB2 -0.14 0.01 0.08 -0.04 3.15 3.05 1faqA5 PHE 141 HB3 -0.42 0.04 -0.06 -0.04 3.06 2.58 1faqA5 PHE 141 HD2 0.03 -0.00 -0.10 -0.04 7.28 7.16 1faqA5 PHE 141 HE2 0.27 0.02 -0.08 -0.04 7.38 7.54 1faqA5 PHE 141 HZ 0.28 -0.00 -0.05 -0.04 7.32 7.50 1faqA5 ALA 142 H 0.23 0.35 0.06 -0.55 8.40 8.49 1faqA5 ALA 142 HA 0.19 0.19 0.97 -0.75 4.34 4.93 1faqA5 ALA 142 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1faqA5 ARG 143 H 0.10 0.18 0.08 -0.55 8.46 8.26 1faqA5 ARG 143 HA -1.01 0.30 0.51 -0.75 4.34 3.39 1faqA5 ARG 143 HB2 -0.47 -0.02 0.16 -0.04 1.90 1.53 1faqA5 ARG 143 HB3 -0.19 -0.04 0.23 -0.04 1.80 1.76 1faqA5 ARG 143 HG2 -0.26 -0.06 -0.06 -0.04 1.67 1.25 1faqA5 ARG 143 HG3 -0.68 0.25 0.04 -0.04 1.67 1.24 1faqA5 ARG 143 HD2 -0.23 -0.01 0.01 -0.04 3.22 2.95 1faqA5 ARG 143 HD3 -0.26 -0.02 0.04 -0.04 3.22 2.94 1faqA5 LYS 144 H -0.22 0.24 0.28 -0.55 8.42 8.16 1faqA5 LYS 144 HA -0.10 0.14 0.67 -0.75 4.32 4.29 1faqA5 LYS 144 HB2 -0.09 -0.03 0.10 -0.04 1.87 1.81 1faqA5 LYS 144 HB3 -0.08 0.02 -0.23 -0.04 1.79 1.46 1faqA5 LYS 144 HG2 -0.13 0.14 0.04 -0.04 1.46 1.47 1faqA5 LYS 144 HG3 -0.19 0.07 -0.24 -0.04 1.46 1.06 1faqA5 LYS 144 HD2 -0.07 -0.05 -0.13 -0.04 1.69 1.39 1faqA5 LYS 144 HD3 -0.12 -0.03 -0.04 -0.04 1.68 1.45 1faqA5 LYS 144 HE2 -0.13 0.08 -0.05 -0.04 2.99 2.86 1faqA5 LYS 144 HE3 -0.08 -0.01 -0.05 -0.04 2.99 2.81 1faqA5 THR 145 H -0.04 0.16 0.12 -0.55 8.28 7.97 1faqA5 THR 145 HA 0.14 0.02 0.81 -0.75 4.39 4.61 1faqA5 THR 145 HB 0.02 0.10 0.02 -0.04 4.32 4.43 1faqA5 THR 145 HG23 0.08 0.03 0.08 -0.04 1.22 1.37 1faqA5 PHE 146 H 0.38 0.03 -0.02 -0.55 8.34 8.18 1faqA5 PHE 146 HA -0.02 0.15 0.52 -0.75 4.62 4.52 1faqA5 PHE 146 HB2 -0.01 0.03 -0.18 -0.04 3.15 2.95 1faqA5 PHE 146 HB3 -0.01 -0.05 -0.16 -0.04 3.06 2.80 1faqA5 PHE 146 HD2 -0.02 -0.06 -0.22 -0.04 7.28 6.93 1faqA5 PHE 146 HE2 -0.05 0.01 -0.17 -0.04 7.38 7.12 1faqA5 PHE 146 HZ -0.07 0.04 0.00 -0.04 7.32 7.25 1faqA5 LEU 147 H 0.10 0.09 0.02 -0.55 8.37 8.04 1faqA5 LEU 147 HA 0.03 0.11 0.40 -0.75 4.35 4.13 1faqA5 LEU 147 HB2 0.05 -0.05 0.19 -0.04 1.64 1.79 1faqA5 LEU 147 HB3 0.03 0.03 0.05 -0.04 1.64 1.72 1faqA5 LEU 147 HG 0.00 0.04 0.02 -0.04 1.64 1.66 1faqA5 LEU 147 HD13 -0.03 -0.00 -0.00 -0.04 0.93 0.85 1faqA5 LEU 147 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1faqA5 LYS 148 H 0.08 0.04 0.02 -0.55 8.42 8.00 1faqA5 LYS 148 HA 0.02 0.24 0.87 -0.75 4.32 4.70 1faqA5 LYS 148 HB2 0.04 -0.06 0.21 -0.04 1.87 2.02 1faqA5 LYS 148 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 1faqA5 LYS 148 HG2 0.02 -0.05 -0.21 -0.04 1.46 1.18 1faqA5 LYS 148 HG3 0.02 0.01 -0.00 -0.04 1.46 1.44 1faqA5 LYS 148 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1faqA5 LYS 148 HD3 0.01 0.10 0.04 -0.04 1.68 1.79 1faqA5 LYS 148 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1faqA5 LYS 148 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 1faqA5 LEU 149 H 0.05 0.14 0.18 -0.55 8.37 8.20 1faqA5 LEU 149 HA -0.05 0.21 0.85 -0.75 4.35 4.61 1faqA5 LEU 149 HB2 -0.01 -0.02 -0.10 -0.04 1.64 1.46 1faqA5 LEU 149 HB3 0.03 0.03 -0.01 -0.04 1.64 1.64 1faqA5 LEU 149 HG -0.17 -0.14 0.22 -0.04 1.64 1.52 1faqA5 LEU 149 HD13 -0.18 0.02 -0.00 -0.04 0.93 0.73 1faqA5 LEU 149 HD23 -0.07 -0.00 0.03 -0.04 0.89 0.81 1faqA5 ALA 150 H -0.15 0.18 0.23 -0.55 8.40 8.10 1faqA5 ALA 150 HA 0.06 0.21 0.68 -0.75 4.34 4.54 1faqA5 ALA 150 HB3 -0.43 0.05 -0.01 -0.04 1.41 0.97 1faqA5 PHE 151 H -0.03 0.27 0.08 -0.55 8.34 8.10 1faqA5 PHE 151 HA -0.04 -0.07 0.58 -0.75 4.62 4.34 1faqA5 PHE 151 HB2 -0.00 -0.04 -0.16 -0.04 3.15 2.91 1faqA5 PHE 151 HB3 -0.01 0.08 -0.21 -0.04 3.06 2.89 1faqA5 PHE 151 HD2 0.02 0.04 -0.44 -0.04 7.28 6.86 1faqA5 PHE 151 HE2 0.07 -0.02 -0.03 -0.04 7.38 7.35 1faqA5 PHE 151 HZ 0.08 -0.01 0.01 -0.04 7.32 7.36 1faqA5 CYS 152 H -0.06 0.50 -0.16 -0.55 8.50 8.23 1faqA5 CYS 152 HA -0.12 0.20 0.59 -0.75 4.58 4.49 1faqA5 CYS 152 HB2 -0.37 0.02 0.12 -0.04 2.97 2.69 1faqA5 CYS 152 HB3 0.12 -0.08 0.27 -0.04 2.97 3.23 1faqA5 ASP 153 H -0.03 0.31 0.29 -0.55 8.40 8.43 1faqA5 ASP 153 HA 0.05 0.10 0.31 -0.75 4.63 4.34 1faqA5 ASP 153 HB2 0.05 0.02 0.18 -0.04 2.71 2.92 1faqA5 ASP 153 HB3 0.09 0.05 0.02 -0.04 2.70 2.82 1faqA5 ILE 154 H 0.05 -0.11 -0.47 -0.55 8.25 7.17 1faqA5 ILE 154 HA 0.05 0.21 0.67 -0.75 4.18 4.35 1faqA5 ILE 154 HB 0.11 -0.19 -0.04 -0.04 1.89 1.72 1faqA5 ILE 154 HG12 0.09 -0.10 -0.10 -0.04 1.49 1.34 1faqA5 ILE 154 HG13 0.05 -0.03 0.02 -0.04 1.21 1.21 1faqA5 ILE 154 HG23 0.04 0.02 -0.01 -0.04 0.93 0.94 1faqA5 ILE 154 HD13 0.03 0.03 -0.01 -0.04 0.88 0.90 1faqA5 CYS 155 H 0.09 -0.02 -0.18 -0.55 8.50 7.84 1faqA5 CYS 155 HA 0.01 0.22 0.83 -0.75 4.58 4.89 1faqA5 CYS 155 HB2 0.16 -0.04 0.26 -0.04 2.97 3.31 1faqA5 CYS 155 HB3 -0.01 0.01 0.12 -0.04 2.97 3.05 1faqA5 GLN 156 H 0.05 -0.01 0.23 -0.55 8.47 8.20 1faqA5 GLN 156 HA 0.05 0.09 0.32 -0.75 4.36 4.08 1faqA5 GLN 156 HB2 -0.00 -0.09 -0.40 -0.04 2.15 1.62 1faqA5 GLN 156 HB3 0.03 -0.06 -0.05 -0.04 2.02 1.90 1faqA5 GLN 156 HG2 0.02 -0.02 0.20 -0.04 2.40 2.55 1faqA5 GLN 156 HG3 0.00 0.14 0.17 -0.04 2.39 2.67 1faqA5 GLN 156 HE21 0.02 0.00 0.07 -0.04 6.97 7.02 1faqA5 GLN 156 HE22 0.01 -0.04 0.02 -0.04 7.69 7.65 1faqA5 LYS 157 H 0.00 -0.07 0.22 -0.55 8.42 8.02 1faqA5 LYS 157 HA 0.31 0.26 0.94 -0.75 4.32 5.08 1faqA5 LYS 157 HB2 -0.08 -0.04 0.09 -0.04 1.87 1.80 1faqA5 LYS 157 HB3 -0.08 -0.05 0.18 -0.04 1.79 1.80 1faqA5 LYS 157 HG2 0.16 -0.00 0.04 -0.04 1.46 1.62 1faqA5 LYS 157 HG3 0.22 0.07 0.10 -0.04 1.46 1.80 1faqA5 LYS 157 HD2 0.08 0.06 -0.09 -0.04 1.69 1.70 1faqA5 LYS 157 HD3 0.05 -0.12 -0.38 -0.04 1.68 1.18 1faqA5 LYS 157 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 1faqA5 LYS 157 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.99 1faqA5 PHE 158 H 0.06 0.10 0.16 -0.55 8.34 8.11 1faqA5 PHE 158 HA -1.80 0.24 0.56 -0.75 4.62 2.86 1faqA5 PHE 158 HB2 -0.61 0.01 0.17 -0.04 3.15 2.68 1faqA5 PHE 158 HB3 -0.70 0.02 0.19 -0.04 3.06 2.53 1faqA5 PHE 158 HD2 -0.17 0.04 -0.25 -0.04 7.28 6.85 1faqA5 PHE 158 HE2 -0.06 -0.00 -0.11 -0.04 7.38 7.16 1faqA5 PHE 158 HZ -0.05 0.02 -0.07 -0.04 7.32 7.18 1faqA5 LEU 159 H -0.28 0.31 -0.39 -0.55 8.37 7.46 1faqA5 LEU 159 HA -0.29 0.15 0.81 -0.75 4.35 4.26 1faqA5 LEU 159 HB2 -0.33 -0.04 -0.49 -0.04 1.64 0.73 1faqA5 LEU 159 HB3 -0.58 -0.08 -0.14 -0.04 1.64 0.81 1faqA5 LEU 159 HG -0.43 -0.01 -0.40 -0.04 1.64 0.76 1faqA5 LEU 159 HD13 -0.99 0.07 -0.33 -0.04 0.93 -0.36 1faqA5 LEU 159 HD23 -0.84 -0.06 -0.11 -0.04 0.89 -0.15 1faqA5 LEU 160 H -0.02 0.12 -0.01 -0.55 8.37 7.91 1faqA5 LEU 160 HA -0.01 0.22 0.82 -0.75 4.35 4.62 1faqA5 LEU 160 HB2 0.12 -0.02 0.09 -0.04 1.64 1.78 1faqA5 LEU 160 HB3 0.32 0.05 -0.06 -0.04 1.64 1.92 1faqA5 LEU 160 HG 0.18 -0.08 -0.09 -0.04 1.64 1.61 1faqA5 LEU 160 HD13 0.14 0.01 -0.26 -0.04 0.93 0.79 1faqA5 LEU 160 HD23 0.22 0.02 -0.06 -0.04 0.89 1.03 1faqA5 ASN 161 H 0.06 0.14 0.09 -0.55 8.53 8.27 1faqA5 ASN 161 HA 0.11 0.11 0.43 -0.75 4.76 4.66 1faqA5 ASN 161 HB2 -0.02 0.08 -0.11 -0.04 2.88 2.79 1faqA5 ASN 161 HB3 0.03 -0.04 0.08 -0.04 2.79 2.82 1faqA5 ASN 161 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 1faqA5 ASN 161 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 1faqA5 GLY 162 H 0.04 0.15 0.20 -0.55 8.43 8.27 1faqA5 GLY 162 HA2 -0.13 0.09 0.72 -0.51 4.01 4.18 1faqA5 GLY 162 HA3 -0.04 -0.05 0.33 -0.51 4.01 3.75 1faqA5 PHE 163 H -0.05 0.18 0.17 -0.55 8.34 8.09 1faqA5 PHE 163 HA -0.08 0.11 0.54 -0.75 4.62 4.43 1faqA5 PHE 163 HB2 -0.73 0.19 -0.05 -0.04 3.15 2.53 1faqA5 PHE 163 HB3 -0.39 -0.06 -0.09 -0.04 3.06 2.47 1faqA5 PHE 163 HD2 -0.06 -0.11 -0.34 -0.04 7.28 6.72 1faqA5 PHE 163 HE2 0.01 -0.04 -0.11 -0.04 7.38 7.20 1faqA5 PHE 163 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.26 1faqA5 ARG 164 H 0.06 0.38 0.18 -0.55 8.46 8.52 1faqA5 ARG 164 HA 0.11 0.38 0.96 -0.75 4.34 5.03 1faqA5 ARG 164 HB2 -0.35 -0.05 -0.07 -0.04 1.90 1.38 1faqA5 ARG 164 HB3 -0.19 -0.05 -0.09 -0.04 1.80 1.43 1faqA5 ARG 164 HG2 -0.07 -0.04 -0.04 -0.04 1.67 1.48 1faqA5 ARG 164 HG3 -0.04 0.04 0.04 -0.04 1.67 1.67 1faqA5 ARG 164 HD2 -0.35 0.01 -0.09 -0.04 3.22 2.75 1faqA5 ARG 164 HD3 -1.41 -0.06 -0.13 -0.04 3.22 1.58 1faqA5 CYS 165 H 0.11 0.25 0.19 -0.55 8.50 8.50 1faqA5 CYS 165 HA -0.22 0.16 0.32 -0.75 4.58 4.08 1faqA5 CYS 165 HB2 -0.69 0.23 0.25 -0.04 2.97 2.72 1faqA5 CYS 165 HB3 -0.04 -0.24 0.31 -0.04 2.97 2.95 1faqA5 GLN 166 H -0.11 0.17 0.05 -0.55 8.47 8.04 1faqA5 GLN 166 HA -0.06 0.13 0.55 -0.75 4.36 4.23 1faqA5 GLN 166 HB2 -0.05 0.02 0.09 -0.04 2.15 2.17 1faqA5 GLN 166 HB3 -0.05 0.04 0.18 -0.04 2.02 2.15 1faqA5 GLN 166 HG2 -0.06 0.01 0.02 -0.04 2.40 2.33 1faqA5 GLN 166 HG3 -0.05 0.00 0.02 -0.04 2.39 2.33 1faqA5 GLN 166 HE21 -0.03 -0.02 0.05 -0.04 6.97 6.93 1faqA5 GLN 166 HE22 -0.02 0.02 0.05 -0.04 7.69 7.69 1faqA5 THR 167 H -0.04 -0.03 -0.56 -0.55 8.28 7.10 1faqA5 THR 167 HA -0.02 0.20 0.64 -0.75 4.39 4.45 1faqA5 THR 167 HB -0.00 -0.01 -0.11 -0.04 4.32 4.15 1faqA5 THR 167 HG23 -0.01 0.05 0.04 -0.04 1.22 1.26 1faqA5 CYS 168 H 0.01 -0.09 0.07 -0.55 8.50 7.95 1faqA5 CYS 168 HA 0.05 0.29 0.86 -0.75 4.58 5.03 1faqA5 CYS 168 HB2 0.11 0.08 0.03 -0.04 2.97 3.15 1faqA5 CYS 168 HB3 0.09 0.03 -0.08 -0.04 2.97 2.97 1faqA5 GLY 169 H 0.03 0.01 0.13 -0.55 8.43 8.06 1faqA5 GLY 169 HA2 0.02 0.07 0.36 -0.51 4.01 3.94 1faqA5 GLY 169 HA3 0.07 0.10 0.54 -0.51 4.01 4.21 1faqA5 TYR 170 H 0.17 -0.03 0.22 -0.55 8.29 8.10 1faqA5 TYR 170 HA 0.18 0.23 0.61 -0.75 4.56 4.83 1faqA5 TYR 170 HB2 0.22 -0.04 0.11 -0.04 3.06 3.31 1faqA5 TYR 170 HB3 0.12 -0.11 0.14 -0.04 2.98 3.09 1faqA5 TYR 170 HD2 0.47 0.00 -0.00 -0.04 7.15 7.58 1faqA5 TYR 170 HE2 0.15 0.04 0.01 -0.04 6.85 7.00 1faqA5 LYS 171 H -0.81 0.22 0.20 -0.55 8.42 7.47 1faqA5 LYS 171 HA 0.22 0.21 0.91 -0.75 4.32 4.90 1faqA5 LYS 171 HB2 -0.18 -0.11 -0.09 -0.04 1.87 1.45 1faqA5 LYS 171 HB3 0.42 0.06 -0.08 -0.04 1.79 2.15 1faqA5 LYS 171 HG2 0.04 0.10 -0.05 -0.04 1.46 1.50 1faqA5 LYS 171 HG3 -0.14 -0.04 0.23 -0.04 1.46 1.47 1faqA5 LYS 171 HD2 0.05 0.16 0.14 -0.04 1.69 1.99 1faqA5 LYS 171 HD3 -0.01 -0.25 0.04 -0.04 1.68 1.41 1faqA5 LYS 171 HE2 0.28 0.00 -0.02 -0.04 2.99 3.21 1faqA5 LYS 171 HE3 0.13 0.13 0.05 -0.04 2.99 3.27 1faqA5 PHE 172 H -0.11 0.48 0.24 -0.55 8.34 8.40 1faqA5 PHE 172 HA -0.35 -0.10 0.51 -0.75 4.62 3.93 1faqA5 PHE 172 HB2 -0.01 -0.10 0.10 -0.04 3.15 3.10 1faqA5 PHE 172 HB3 -0.17 0.11 -0.38 -0.04 3.06 2.57 1faqA5 PHE 172 HD2 0.28 -0.15 -0.37 -0.04 7.28 7.00 1faqA5 PHE 172 HE2 0.28 -0.09 -0.22 -0.04 7.38 7.30 1faqA5 PHE 172 HZ -0.41 -0.07 -0.06 -0.04 7.32 6.75 1faqA5 HIS 173 H -0.15 0.05 0.06 -0.55 8.41 7.82 1faqA5 HIS 173 HA 0.03 0.16 0.50 -0.75 4.63 4.57 1faqA5 HIS 173 HB2 0.10 -0.18 0.22 -0.04 3.26 3.35 1faqA5 HIS 173 HB3 0.02 0.12 0.16 -0.04 3.20 3.45 1faqA5 HIS 173 HD2 -0.10 0.03 -0.02 -0.04 6.97 6.83 1faqA5 HIS 173 HE1 -0.13 0.01 0.12 -0.04 7.75 7.70 1faqA5 GLU 174 H 0.13 0.14 0.14 -0.55 8.60 8.46 1faqA5 GLU 174 HA 0.20 0.24 0.70 -0.75 4.29 4.68 1faqA5 GLU 174 HB2 -0.12 -0.02 0.11 -0.04 2.09 2.02 1faqA5 GLU 174 HB3 -0.06 0.04 0.06 -0.04 1.99 1.99 1faqA5 GLU 174 HG2 0.10 0.05 0.02 -0.04 2.34 2.46 1faqA5 GLU 174 HG3 0.12 -0.02 -0.11 -0.04 2.34 2.29 1faqA5 HIS 175 H 0.09 -0.00 -0.05 -0.55 8.41 7.90 1faqA5 HIS 175 HA 0.05 0.14 0.47 -0.75 4.63 4.53 1faqA5 HIS 175 HB2 0.11 -0.09 -0.04 -0.04 3.26 3.21 1faqA5 HIS 175 HB3 0.04 0.12 0.14 -0.04 3.20 3.45 1faqA5 HIS 175 HD2 0.01 0.05 0.01 -0.04 6.97 7.00 1faqA5 HIS 175 HE1 -0.06 0.02 0.01 -0.04 7.75 7.67 1faqA5 CYS 176 H 0.24 0.09 -1.07 -0.55 8.50 7.22 1faqA5 CYS 176 HA -0.10 0.34 0.65 -0.75 4.58 4.72 1faqA5 CYS 176 HB2 -0.47 0.05 0.03 -0.04 2.97 2.53 1faqA5 CYS 176 HB3 -0.02 0.09 -0.02 -0.04 2.97 2.98 1faqA5 SER 177 H -0.05 0.18 -0.12 -0.55 8.46 7.92 1faqA5 SER 177 HA -0.27 0.13 0.54 -0.75 4.49 4.14 1faqA5 SER 177 HB2 0.04 0.02 0.07 -0.04 3.95 4.04 1faqA5 SER 177 HB3 -0.04 0.00 0.10 -0.04 3.93 3.95 1faqA5 THR 178 H -0.11 0.04 -0.09 -0.55 8.28 7.56 1faqA5 THR 178 HA -0.10 0.21 0.81 -0.75 4.39 4.56 1faqA5 THR 178 HB -0.06 0.03 -0.06 -0.04 4.32 4.19 1faqA5 THR 178 HG23 -0.04 0.00 -0.11 -0.04 1.22 1.04 1faqA5 LYS 179 H -0.06 0.14 0.07 -0.55 8.42 8.02 1faqA5 LYS 179 HA -0.04 0.01 0.25 -0.75 4.32 3.78 1faqA5 LYS 179 HB2 -0.04 -0.04 -0.56 -0.04 1.87 1.19 1faqA5 LYS 179 HB3 -0.03 0.06 0.17 -0.04 1.79 1.95 1faqA5 LYS 179 HG2 -0.03 -0.01 0.06 -0.04 1.46 1.43 1faqA5 LYS 179 HG3 -0.02 -0.04 -0.04 -0.04 1.46 1.32 1faqA5 LYS 179 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 1faqA5 LYS 179 HD3 -0.01 0.05 0.03 -0.04 1.68 1.71 1faqA5 LYS 179 HE2 -0.01 0.03 0.08 -0.04 2.99 3.04 1faqA5 LYS 179 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.93 1faqA5 VAL 180 H -0.09 -0.06 -0.70 -0.55 8.24 6.84 1faqA5 VAL 180 HA -0.03 0.13 0.42 -0.75 4.13 3.91 1faqA5 VAL 180 HB -0.21 0.14 -0.21 -0.04 2.12 1.80 1faqA5 VAL 180 HG13 -0.08 -0.04 -0.06 -0.04 0.97 0.76 1faqA5 VAL 180 HG23 0.02 0.02 -0.15 -0.04 0.95 0.80 1faqA5 PRO 181 HA -0.05 0.04 0.40 -0.51 4.44 4.32 1faqA5 PRO 181 HB2 0.01 -0.01 0.00 -0.04 2.28 2.25 1faqA5 PRO 181 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 1faqA5 PRO 181 HG2 0.08 0.01 0.02 -0.04 2.03 2.09 1faqA5 PRO 181 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 1faqA5 PRO 181 HD2 0.11 0.02 0.18 -0.04 3.68 3.95 1faqA5 PRO 181 HD3 0.02 0.46 0.37 -0.04 3.65 4.45 1faqA5 THR 182 H -0.04 0.07 0.09 -0.55 8.28 7.84 1faqA5 THR 182 HA -0.05 -0.06 0.38 -0.75 4.39 3.91 1faqA5 THR 182 HB 0.00 0.02 0.06 -0.04 4.32 4.36 1faqA5 THR 182 HG23 0.03 -0.01 0.01 -0.04 1.22 1.20 1faqA5 MET 183 H -0.15 0.02 -0.04 -0.55 8.47 7.75 1faqA5 MET 183 HA -0.77 0.27 0.74 -0.75 4.52 4.00 1faqA5 MET 183 HB2 -0.27 0.10 -0.13 -0.04 2.15 1.82 1faqA5 MET 183 HB3 -0.26 -0.15 -0.13 -0.04 2.03 1.45 1faqA5 MET 183 HG2 -0.77 -0.24 0.10 -0.04 2.63 1.67 1faqA5 MET 183 HG3 -1.21 0.14 -0.00 -0.04 2.56 1.45 1faqA5 MET 183 HE3 0.12 -0.03 0.01 -0.04 2.10 2.16 1faqA5 CYS 184 H -0.47 0.11 0.05 -0.55 8.50 7.64 1faqA5 CYS 184 HA 0.01 0.12 0.29 -0.75 4.58 4.25 1faqA5 CYS 184 HB2 0.08 -0.12 -0.25 -0.04 2.97 2.63 1faqA5 CYS 184 HB3 0.03 -0.01 -0.43 -0.04 2.97 2.51 1faqA5 VAL 185 H -0.09 0.01 -0.45 -0.55 8.24 7.17 1faqA5 VAL 185 HA 0.03 0.20 0.82 -0.75 4.13 4.43 1faqA5 VAL 185 HB 0.02 -0.02 -0.10 -0.04 2.12 1.97 1faqA5 VAL 185 HG13 -0.01 -0.02 0.04 -0.04 0.97 0.93 1faqA5 VAL 185 HG23 0.06 0.00 -0.05 -0.04 0.95 0.92 1faqA5 ASP 186 H 0.03 0.28 -0.11 -0.55 8.40 8.05 1faqA5 ASP 186 HA -0.02 -0.00 0.38 -0.75 4.63 4.22 1faqA5 ASP 186 HB2 0.08 0.02 0.03 -0.04 2.71 2.80 1faqA5 ASP 186 HB3 0.02 -0.01 0.11 -0.04 2.70 2.78 1faqA5 TRP 187 H 0.23 0.06 -0.30 -0.55 7.97 7.41 1faqA5 TRP 187 HA -0.02 0.20 0.50 -0.75 4.62 4.55 1faqA5 TRP 187 HB2 -0.02 -0.03 -0.01 -0.04 3.23 3.13 1faqA5 TRP 187 HB3 -0.01 0.03 0.03 -0.04 3.23 3.23 1faqA5 TRP 187 HD1 -0.01 0.01 0.01 -0.04 7.22 7.19 1faqA5 TRP 187 HE1 -0.01 -0.00 0.01 -0.04 10.20 10.15 1faqA5 TRP 187 HE3 -0.01 -0.04 -0.09 -0.04 7.59 7.40 1faqA5 TRP 187 HZ2 -0.01 -0.00 -0.00 -0.04 7.44 7.39 1faqA5 TRP 187 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.05 1faqA5 TRP 187 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13