============================================================================= 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 -3.415 -7.356 -3.439 -99.200 -91.000 PHE 6 1.000 0.861 -4.331 2.107 -99.200 -91.000 PHE 11 1.000 5.812 5.421 -5.709 -99.200 -91.000 PHE 16 1.000 -0.247 10.784 -10.122 -99.200 -91.000 PHE 23 1.000 1.028 13.435 -3.315 -99.200 -91.000 PHE 28 1.000 4.422 -0.040 4.298 -99.200 -91.000 TYR 35 0.840 -3.847 -2.090 -5.206 -99.200 -91.000 PHE 37 1.000 -2.371 0.219 0.668 -99.200 -91.000 HIS 38 0.900 -1.366 8.036 -0.196 -99.200 -91.000 HIS 40 0.900 -5.844 8.802 5.082 -99.200 -91.000 TRP 52 1.040 3.872 -16.808 1.391 -99.200 -91.000 TRP6 52 1.020 2.863 -18.840 0.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA22 LEU 136 HA -0.03 -0.08 0.23 -0.75 4.35 3.72 1faqA22 LEU 136 HB2 -0.04 0.09 0.08 -0.04 1.64 1.73 1faqA22 LEU 136 HB3 -0.14 -0.22 -0.00 -0.04 1.64 1.24 1faqA22 LEU 136 HG -0.08 -0.02 0.05 -0.04 1.64 1.55 1faqA22 LEU 136 HD13 -0.03 0.01 0.00 -0.04 0.93 0.87 1faqA22 LEU 136 HD23 -0.28 0.02 0.02 -0.04 0.89 0.61 1faqA22 THR 137 H -0.01 0.12 0.06 -0.55 8.28 7.91 1faqA22 THR 137 HA 0.09 0.34 0.78 -0.75 4.39 4.84 1faqA22 THR 137 HB -0.01 -0.01 0.19 -0.04 4.32 4.45 1faqA22 THR 137 HG23 0.10 0.02 -0.05 -0.04 1.22 1.24 1faqA22 THR 138 H -0.02 -0.00 -0.32 -0.55 8.28 7.39 1faqA22 THR 138 HA -0.03 0.22 0.79 -0.75 4.39 4.62 1faqA22 THR 138 HB -0.07 0.00 -0.10 -0.04 4.32 4.11 1faqA22 THR 138 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.04 1faqA22 HIS 139 H 0.04 0.03 -0.09 -0.55 8.41 7.84 1faqA22 HIS 139 HA -0.03 -0.09 0.39 -0.75 4.63 4.15 1faqA22 HIS 139 HB2 0.02 0.12 0.07 -0.04 3.26 3.43 1faqA22 HIS 139 HB3 -0.03 -0.11 -0.02 -0.04 3.20 3.00 1faqA22 HIS 139 HD2 0.05 0.36 0.08 -0.04 6.97 7.42 1faqA22 HIS 139 HE1 0.13 -0.04 -0.01 -0.04 7.75 7.79 1faqA22 ASN 140 H -0.04 0.06 0.24 -0.55 8.53 8.24 1faqA22 ASN 140 HA 0.03 0.12 0.63 -0.75 4.76 4.79 1faqA22 ASN 140 HB2 0.02 0.01 -0.08 -0.04 2.88 2.79 1faqA22 ASN 140 HB3 0.03 -0.20 0.12 -0.04 2.79 2.71 1faqA22 ASN 140 HD21 0.03 0.26 -0.24 -0.04 7.03 7.04 1faqA22 ASN 140 HD22 0.02 0.11 -0.31 -0.04 7.74 7.51 1faqA22 PHE 141 H 0.14 0.30 0.22 -0.55 8.34 8.44 1faqA22 PHE 141 HA 0.08 0.13 0.54 -0.75 4.62 4.62 1faqA22 PHE 141 HB2 0.08 -0.07 -0.16 -0.04 3.15 2.96 1faqA22 PHE 141 HB3 0.16 0.02 -0.09 -0.04 3.06 3.11 1faqA22 PHE 141 HD2 0.06 -0.02 -0.08 -0.04 7.28 7.20 1faqA22 PHE 141 HE2 -0.19 0.05 -0.03 -0.04 7.38 7.18 1faqA22 PHE 141 HZ 0.29 0.02 0.03 -0.04 7.32 7.62 1faqA22 ALA 142 H 0.34 0.28 0.14 -0.55 8.40 8.62 1faqA22 ALA 142 HA 0.05 0.09 0.65 -0.75 4.34 4.38 1faqA22 ALA 142 HB3 -0.00 -0.03 -0.04 -0.04 1.41 1.29 1faqA22 ARG 143 H -0.14 0.17 0.10 -0.55 8.46 8.03 1faqA22 ARG 143 HA -1.01 0.21 0.74 -0.75 4.34 3.53 1faqA22 ARG 143 HB2 -0.56 0.05 0.09 -0.04 1.90 1.44 1faqA22 ARG 143 HB3 -1.00 -0.01 0.14 -0.04 1.80 0.88 1faqA22 ARG 143 HG2 -0.07 0.00 0.12 -0.04 1.67 1.68 1faqA22 ARG 143 HG3 -0.17 -0.04 0.25 -0.04 1.67 1.67 1faqA22 ARG 143 HD2 -0.08 -0.01 0.08 -0.04 3.22 3.17 1faqA22 ARG 143 HD3 -0.17 0.02 0.05 -0.04 3.22 3.08 1faqA22 LYS 144 H -0.39 0.28 0.24 -0.55 8.42 8.00 1faqA22 LYS 144 HA -0.20 0.15 0.71 -0.75 4.32 4.23 1faqA22 LYS 144 HB2 -0.18 0.05 0.02 -0.04 1.87 1.71 1faqA22 LYS 144 HB3 -0.16 0.04 -0.23 -0.04 1.79 1.39 1faqA22 LYS 144 HG2 -0.23 0.09 -0.13 -0.04 1.46 1.15 1faqA22 LYS 144 HG3 -0.36 -0.03 -0.29 -0.04 1.46 0.73 1faqA22 LYS 144 HD2 -0.11 -0.00 -0.14 -0.04 1.69 1.40 1faqA22 LYS 144 HD3 -0.12 -0.02 -0.14 -0.04 1.68 1.36 1faqA22 LYS 144 HE2 -0.23 0.04 -0.20 -0.04 2.99 2.56 1faqA22 LYS 144 HE3 -0.11 0.02 -0.08 -0.04 2.99 2.78 1faqA22 THR 145 H -0.17 0.18 0.13 -0.55 8.28 7.87 1faqA22 THR 145 HA -0.25 0.04 0.79 -0.75 4.39 4.22 1faqA22 THR 145 HB -0.07 0.08 0.05 -0.04 4.32 4.33 1faqA22 THR 145 HG23 0.01 0.04 0.03 -0.04 1.22 1.26 1faqA22 PHE 146 H 0.01 0.03 -0.04 -0.55 8.34 7.78 1faqA22 PHE 146 HA -0.01 0.14 0.41 -0.75 4.62 4.40 1faqA22 PHE 146 HB2 -0.01 0.04 -0.19 -0.04 3.15 2.96 1faqA22 PHE 146 HB3 -0.00 -0.14 -0.06 -0.04 3.06 2.82 1faqA22 PHE 146 HD2 0.00 -0.01 -0.16 -0.04 7.28 7.08 1faqA22 PHE 146 HE2 -0.00 0.04 -0.21 -0.04 7.38 7.16 1faqA22 PHE 146 HZ -0.00 -0.02 -0.10 -0.04 7.32 7.16 1faqA22 LEU 147 H 0.20 0.05 0.11 -0.55 8.37 8.18 1faqA22 LEU 147 HA 0.05 0.22 0.72 -0.75 4.35 4.58 1faqA22 LEU 147 HB2 0.07 -0.05 0.12 -0.04 1.64 1.73 1faqA22 LEU 147 HB3 0.04 0.03 -0.03 -0.04 1.64 1.64 1faqA22 LEU 147 HG 0.02 0.00 -0.00 -0.04 1.64 1.62 1faqA22 LEU 147 HD13 0.01 0.02 0.04 -0.04 0.93 0.95 1faqA22 LEU 147 HD23 0.01 0.02 -0.22 -0.04 0.89 0.67 1faqA22 LYS 148 H 0.10 -0.10 0.03 -0.55 8.42 7.90 1faqA22 LYS 148 HA 0.01 0.26 0.91 -0.75 4.32 4.75 1faqA22 LYS 148 HB2 0.03 -0.07 0.18 -0.04 1.87 1.97 1faqA22 LYS 148 HB3 0.01 0.05 0.04 -0.04 1.79 1.84 1faqA22 LYS 148 HG2 0.01 0.07 -0.02 -0.04 1.46 1.49 1faqA22 LYS 148 HG3 0.03 -0.07 -0.31 -0.04 1.46 1.07 1faqA22 LYS 148 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 1faqA22 LYS 148 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1faqA22 LYS 148 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 1faqA22 LYS 148 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1faqA22 LEU 149 H -0.03 0.19 0.21 -0.55 8.37 8.20 1faqA22 LEU 149 HA -0.14 0.11 0.54 -0.75 4.35 4.11 1faqA22 LEU 149 HB2 -0.08 0.03 -0.35 -0.04 1.64 1.20 1faqA22 LEU 149 HB3 -0.12 0.02 -0.06 -0.04 1.64 1.44 1faqA22 LEU 149 HG -0.30 -0.15 0.22 -0.04 1.64 1.38 1faqA22 LEU 149 HD13 -0.18 0.06 0.12 -0.04 0.93 0.89 1faqA22 LEU 149 HD23 -0.20 -0.01 0.02 -0.04 0.89 0.66 1faqA22 ALA 150 H -0.44 0.21 0.24 -0.55 8.40 7.86 1faqA22 ALA 150 HA -0.39 0.23 0.76 -0.75 4.34 4.19 1faqA22 ALA 150 HB3 -1.73 0.03 -0.00 -0.04 1.41 -0.34 1faqA22 PHE 151 H -0.11 0.23 0.08 -0.55 8.34 7.98 1faqA22 PHE 151 HA -0.02 0.00 0.67 -0.75 4.62 4.51 1faqA22 PHE 151 HB2 -0.02 -0.05 -0.08 -0.04 3.15 2.95 1faqA22 PHE 151 HB3 0.00 0.09 -0.19 -0.04 3.06 2.91 1faqA22 PHE 151 HD2 -0.01 0.01 -0.47 -0.04 7.28 6.77 1faqA22 PHE 151 HE2 0.04 -0.03 -0.11 -0.04 7.38 7.24 1faqA22 PHE 151 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 1faqA22 CYS 152 H 0.03 0.50 -0.17 -0.55 8.50 8.31 1faqA22 CYS 152 HA 0.05 0.28 0.71 -0.75 4.58 4.86 1faqA22 CYS 152 HB2 -0.35 -0.03 0.03 -0.04 2.97 2.58 1faqA22 CYS 152 HB3 0.17 0.01 0.16 -0.04 2.97 3.27 1faqA22 ASP 153 H 0.13 0.31 0.28 -0.55 8.40 8.57 1faqA22 ASP 153 HA 0.08 0.11 0.38 -0.75 4.63 4.45 1faqA22 ASP 153 HB2 0.17 0.00 0.22 -0.04 2.71 3.06 1faqA22 ASP 153 HB3 0.11 0.05 0.01 -0.04 2.70 2.82 1faqA22 ILE 154 H 0.06 0.01 -0.26 -0.55 8.25 7.51 1faqA22 ILE 154 HA 0.02 0.17 0.53 -0.75 4.18 4.15 1faqA22 ILE 154 HB 0.06 -0.15 -0.00 -0.04 1.89 1.75 1faqA22 ILE 154 HG12 -0.04 -0.09 0.00 -0.04 1.49 1.32 1faqA22 ILE 154 HG13 -0.16 -0.01 0.06 -0.04 1.21 1.06 1faqA22 ILE 154 HG23 0.00 0.04 -0.00 -0.04 0.93 0.93 1faqA22 ILE 154 HD13 -0.15 0.03 0.01 -0.04 0.88 0.73 1faqA22 CYS 155 H 0.09 0.04 -0.20 -0.55 8.50 7.89 1faqA22 CYS 155 HA 0.01 0.25 0.80 -0.75 4.58 4.88 1faqA22 CYS 155 HB2 0.14 -0.02 0.10 -0.04 2.97 3.14 1faqA22 CYS 155 HB3 -0.11 0.03 0.13 -0.04 2.97 2.98 1faqA22 GLN 156 H 0.06 0.21 -0.24 -0.55 8.47 7.95 1faqA22 GLN 156 HA 0.06 0.01 0.28 -0.75 4.36 3.95 1faqA22 GLN 156 HB2 0.02 0.20 0.01 -0.04 2.15 2.34 1faqA22 GLN 156 HB3 0.03 -0.06 0.15 -0.04 2.02 2.10 1faqA22 GLN 156 HG2 0.03 0.01 -0.04 -0.04 2.40 2.35 1faqA22 GLN 156 HG3 0.03 -0.02 -0.50 -0.04 2.39 1.86 1faqA22 GLN 156 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.92 1faqA22 GLN 156 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 1faqA22 LYS 157 H 0.04 -0.03 -0.56 -0.55 8.42 7.31 1faqA22 LYS 157 HA 0.18 0.22 0.88 -0.75 4.32 4.85 1faqA22 LYS 157 HB2 -0.04 -0.16 0.17 -0.04 1.87 1.80 1faqA22 LYS 157 HB3 -0.00 0.10 -0.05 -0.04 1.79 1.79 1faqA22 LYS 157 HG2 -0.12 -0.04 -0.11 -0.04 1.46 1.15 1faqA22 LYS 157 HG3 -0.49 0.21 -0.13 -0.04 1.46 1.00 1faqA22 LYS 157 HD2 -0.48 -0.08 -0.01 -0.04 1.69 1.08 1faqA22 LYS 157 HD3 -0.24 -0.02 0.00 -0.04 1.68 1.38 1faqA22 LYS 157 HE2 -0.11 0.25 0.05 -0.04 2.99 3.14 1faqA22 LYS 157 HE3 -0.21 -0.07 0.03 -0.04 2.99 2.70 1faqA22 PHE 158 H 0.18 0.10 0.13 -0.55 8.34 8.20 1faqA22 PHE 158 HA -0.97 0.27 0.59 -0.75 4.62 3.77 1faqA22 PHE 158 HB2 -0.50 0.01 0.14 -0.04 3.15 2.75 1faqA22 PHE 158 HB3 -0.36 0.03 0.15 -0.04 3.06 2.83 1faqA22 PHE 158 HD2 -0.05 0.05 -0.29 -0.04 7.28 6.95 1faqA22 PHE 158 HE2 0.01 -0.01 -0.12 -0.04 7.38 7.22 1faqA22 PHE 158 HZ -0.02 0.02 -0.07 -0.04 7.32 7.21 1faqA22 LEU 159 H -0.23 0.32 -0.33 -0.55 8.37 7.59 1faqA22 LEU 159 HA -0.05 0.16 0.78 -0.75 4.35 4.49 1faqA22 LEU 159 HB2 -0.12 -0.02 -0.44 -0.04 1.64 1.01 1faqA22 LEU 159 HB3 -0.21 -0.08 -0.14 -0.04 1.64 1.18 1faqA22 LEU 159 HG 0.14 0.23 -0.13 -0.04 1.64 1.84 1faqA22 LEU 159 HD13 -0.71 0.03 -0.24 -0.04 0.93 -0.02 1faqA22 LEU 159 HD23 0.29 -0.04 -0.18 -0.04 0.89 0.92 1faqA22 LEU 160 H 0.24 0.11 -0.02 -0.55 8.37 8.16 1faqA22 LEU 160 HA 0.32 0.21 0.81 -0.75 4.35 4.95 1faqA22 LEU 160 HB2 0.21 -0.05 0.11 -0.04 1.64 1.87 1faqA22 LEU 160 HB3 0.49 0.04 -0.13 -0.04 1.64 2.01 1faqA22 LEU 160 HG 0.29 -0.06 -0.29 -0.04 1.64 1.55 1faqA22 LEU 160 HD13 0.15 0.03 -0.07 -0.04 0.93 1.00 1faqA22 LEU 160 HD23 0.32 -0.01 -0.08 -0.04 0.89 1.08 1faqA22 ASN 161 H 0.12 0.15 0.08 -0.55 8.53 8.34 1faqA22 ASN 161 HA -0.10 0.08 0.41 -0.75 4.76 4.41 1faqA22 ASN 161 HB2 -0.06 0.08 -0.03 -0.04 2.88 2.83 1faqA22 ASN 161 HB3 -0.02 -0.02 0.12 -0.04 2.79 2.83 1faqA22 ASN 161 HD21 -0.00 0.06 0.03 -0.04 7.03 7.08 1faqA22 ASN 161 HD22 0.04 -0.01 0.04 -0.04 7.74 7.77 1faqA22 GLY 162 H -0.13 0.19 0.22 -0.55 8.43 8.16 1faqA22 GLY 162 HA2 0.03 0.15 0.77 -0.51 4.01 4.45 1faqA22 GLY 162 HA3 0.04 -0.10 0.31 -0.51 4.01 3.75 1faqA22 PHE 163 H -0.05 0.24 0.14 -0.55 8.34 8.11 1faqA22 PHE 163 HA -0.14 0.16 0.83 -0.75 4.62 4.72 1faqA22 PHE 163 HB2 -0.42 0.10 0.08 -0.04 3.15 2.88 1faqA22 PHE 163 HB3 -0.30 -0.03 -0.01 -0.04 3.06 2.68 1faqA22 PHE 163 HD2 -0.20 -0.12 -0.23 -0.04 7.28 6.69 1faqA22 PHE 163 HE2 -0.14 -0.03 -0.05 -0.04 7.38 7.12 1faqA22 PHE 163 HZ -0.12 -0.00 -0.01 -0.04 7.32 7.15 1faqA22 ARG 164 H -0.07 0.46 0.27 -0.55 8.46 8.57 1faqA22 ARG 164 HA 0.05 0.11 0.80 -0.75 4.34 4.55 1faqA22 ARG 164 HB2 0.08 0.10 0.05 -0.04 1.90 2.09 1faqA22 ARG 164 HB3 0.08 -0.09 0.14 -0.04 1.80 1.90 1faqA22 ARG 164 HG2 -0.08 0.06 0.15 -0.04 1.67 1.75 1faqA22 ARG 164 HG3 -0.10 0.02 -0.12 -0.04 1.67 1.43 1faqA22 ARG 164 HD2 -0.23 -0.18 -0.11 -0.04 3.22 2.66 1faqA22 ARG 164 HD3 -0.36 0.07 -0.00 -0.04 3.22 2.88 1faqA22 CYS 165 H 0.14 0.17 0.19 -0.55 8.50 8.46 1faqA22 CYS 165 HA 0.02 0.11 0.30 -0.75 4.58 4.25 1faqA22 CYS 165 HB2 0.12 -0.10 0.20 -0.04 2.97 3.14 1faqA22 CYS 165 HB3 0.03 -0.25 0.10 -0.04 2.97 2.82 1faqA22 GLN 166 H 0.05 0.18 -0.01 -0.55 8.47 8.14 1faqA22 GLN 166 HA 0.02 0.15 0.41 -0.75 4.36 4.19 1faqA22 GLN 166 HB2 0.03 -0.00 0.03 -0.04 2.15 2.17 1faqA22 GLN 166 HB3 0.01 0.06 0.03 -0.04 2.02 2.09 1faqA22 GLN 166 HG2 -0.00 -0.01 -0.12 -0.04 2.40 2.23 1faqA22 GLN 166 HG3 -0.00 0.01 -0.03 -0.04 2.39 2.33 1faqA22 GLN 166 HE21 0.01 0.02 0.13 -0.04 6.97 7.09 1faqA22 GLN 166 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1faqA22 THR 167 H 0.03 -0.22 -0.44 -0.55 8.28 7.10 1faqA22 THR 167 HA -0.00 0.27 0.88 -0.75 4.39 4.78 1faqA22 THR 167 HB 0.01 0.26 0.05 -0.04 4.32 4.60 1faqA22 THR 167 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.13 1faqA22 CYS 168 H 0.05 -0.09 0.03 -0.55 8.50 7.94 1faqA22 CYS 168 HA -0.01 0.17 0.44 -0.75 4.58 4.43 1faqA22 CYS 168 HB2 -0.02 0.06 -0.04 -0.04 2.97 2.93 1faqA22 CYS 168 HB3 0.13 0.01 -0.41 -0.04 2.97 2.66 1faqA22 GLY 169 H 0.05 -0.08 -0.40 -0.55 8.43 7.46 1faqA22 GLY 169 HA2 0.07 0.14 0.30 -0.51 4.01 4.01 1faqA22 GLY 169 HA3 0.03 0.13 0.49 -0.51 4.01 4.14 1faqA22 TYR 170 H 0.17 0.05 0.27 -0.55 8.29 8.24 1faqA22 TYR 170 HA 0.12 0.31 0.94 -0.75 4.56 5.18 1faqA22 TYR 170 HB2 0.08 -0.09 -0.02 -0.04 3.06 2.99 1faqA22 TYR 170 HB3 0.15 0.01 0.02 -0.04 2.98 3.13 1faqA22 TYR 170 HD2 0.10 -0.07 0.11 -0.04 7.15 7.26 1faqA22 TYR 170 HE2 0.17 0.03 0.05 -0.04 6.85 7.05 1faqA22 LYS 171 H 0.45 0.24 0.15 -0.55 8.42 8.71 1faqA22 LYS 171 HA 0.15 0.11 0.74 -0.75 4.32 4.57 1faqA22 LYS 171 HB2 0.14 -0.07 -0.09 -0.04 1.87 1.80 1faqA22 LYS 171 HB3 0.33 0.05 -0.02 -0.04 1.79 2.11 1faqA22 LYS 171 HG2 0.28 -0.07 0.15 -0.04 1.46 1.78 1faqA22 LYS 171 HG3 0.16 0.17 0.08 -0.04 1.46 1.83 1faqA22 LYS 171 HD2 0.24 0.03 -0.26 -0.04 1.69 1.66 1faqA22 LYS 171 HD3 0.24 -0.07 -0.55 -0.04 1.68 1.26 1faqA22 LYS 171 HE2 0.12 -0.05 -0.01 -0.04 2.99 3.01 1faqA22 LYS 171 HE3 0.12 0.05 -0.09 -0.04 2.99 3.03 1faqA22 PHE 172 H -0.11 0.48 0.17 -0.55 8.34 8.32 1faqA22 PHE 172 HA -0.23 -0.08 0.58 -0.75 4.62 4.14 1faqA22 PHE 172 HB2 -0.07 -0.09 0.12 -0.04 3.15 3.06 1faqA22 PHE 172 HB3 -0.19 0.04 -0.38 -0.04 3.06 2.49 1faqA22 PHE 172 HD2 -0.16 -0.08 -0.32 -0.04 7.28 6.68 1faqA22 PHE 172 HE2 -0.03 -0.08 -0.14 -0.04 7.38 7.10 1faqA22 PHE 172 HZ 0.31 -0.05 0.00 -0.04 7.32 7.54 1faqA22 HIS 173 H -0.08 0.06 0.08 -0.55 8.41 7.92 1faqA22 HIS 173 HA 0.12 0.13 0.46 -0.75 4.63 4.58 1faqA22 HIS 173 HB2 0.14 -0.16 0.21 -0.04 3.26 3.41 1faqA22 HIS 173 HB3 0.09 0.11 0.17 -0.04 3.20 3.53 1faqA22 HIS 173 HD2 0.01 0.01 -0.02 -0.04 6.97 6.93 1faqA22 HIS 173 HE1 -0.16 0.04 0.04 -0.04 7.75 7.63 1faqA22 GLU 174 H 0.33 0.15 0.15 -0.55 8.60 8.69 1faqA22 GLU 174 HA 0.19 0.24 0.72 -0.75 4.29 4.68 1faqA22 GLU 174 HB2 0.18 -0.01 0.11 -0.04 2.09 2.33 1faqA22 GLU 174 HB3 0.05 0.05 0.10 -0.04 1.99 2.15 1faqA22 GLU 174 HG2 0.06 0.07 -0.00 -0.04 2.34 2.42 1faqA22 GLU 174 HG3 0.15 -0.06 -0.05 -0.04 2.34 2.34 1faqA22 HIS 175 H 0.43 0.01 -0.07 -0.55 8.41 8.23 1faqA22 HIS 175 HA 0.02 0.16 0.52 -0.75 4.63 4.58 1faqA22 HIS 175 HB2 0.06 -0.08 0.00 -0.04 3.26 3.20 1faqA22 HIS 175 HB3 0.01 0.10 0.16 -0.04 3.20 3.43 1faqA22 HIS 175 HD2 -0.01 0.06 0.03 -0.04 6.97 7.00 1faqA22 HIS 175 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 1faqA22 CYS 176 H 0.18 0.12 -1.00 -0.55 8.50 7.25 1faqA22 CYS 176 HA -0.18 0.30 0.67 -0.75 4.58 4.62 1faqA22 CYS 176 HB2 -0.78 0.06 0.05 -0.04 2.97 2.25 1faqA22 CYS 176 HB3 -0.15 0.04 0.03 -0.04 2.97 2.85 1faqA22 SER 177 H -0.04 0.15 -0.07 -0.55 8.46 7.96 1faqA22 SER 177 HA -0.03 0.13 0.58 -0.75 4.49 4.41 1faqA22 SER 177 HB2 0.13 0.02 0.10 -0.04 3.95 4.16 1faqA22 SER 177 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 1faqA22 THR 178 H -0.09 -0.01 -0.04 -0.55 8.28 7.59 1faqA22 THR 178 HA -0.05 0.19 0.64 -0.75 4.39 4.42 1faqA22 THR 178 HB -0.04 0.01 0.04 -0.04 4.32 4.29 1faqA22 THR 178 HG23 -0.03 0.00 -0.06 -0.04 1.22 1.09 1faqA22 LYS 179 H -0.04 0.14 0.02 -0.55 8.42 7.99 1faqA22 LYS 179 HA -0.03 -0.01 0.31 -0.75 4.32 3.84 1faqA22 LYS 179 HB2 -0.05 -0.07 -0.34 -0.04 1.87 1.37 1faqA22 LYS 179 HB3 -0.08 0.09 0.20 -0.04 1.79 1.95 1faqA22 LYS 179 HG2 -0.02 0.00 -0.05 -0.04 1.46 1.35 1faqA22 LYS 179 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.42 1faqA22 LYS 179 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 1faqA22 LYS 179 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.63 1faqA22 LYS 179 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1faqA22 LYS 179 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1faqA22 VAL 180 H -0.16 0.30 -0.93 -0.55 8.24 6.90 1faqA22 VAL 180 HA -0.04 0.02 0.28 -0.75 4.13 3.63 1faqA22 VAL 180 HB -0.46 0.06 -0.02 -0.04 2.12 1.65 1faqA22 VAL 180 HG13 -0.15 -0.02 -0.28 -0.04 0.97 0.48 1faqA22 VAL 180 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.77 1faqA22 PRO 181 HA 0.06 0.01 0.42 -0.51 4.44 4.42 1faqA22 PRO 181 HB2 0.07 0.02 0.09 -0.04 2.28 2.42 1faqA22 PRO 181 HB3 0.06 0.01 0.12 -0.04 2.02 2.17 1faqA22 PRO 181 HG2 0.23 0.01 0.14 -0.04 2.03 2.37 1faqA22 PRO 181 HG3 0.12 0.01 0.10 -0.04 2.03 2.22 1faqA22 PRO 181 HD2 0.30 0.04 0.16 -0.04 3.68 4.14 1faqA22 PRO 181 HD3 0.12 0.14 0.18 -0.04 3.65 4.05 1faqA22 THR 182 H 0.07 0.10 0.16 -0.55 8.28 8.06 1faqA22 THR 182 HA 0.08 -0.08 0.39 -0.75 4.39 4.02 1faqA22 THR 182 HB 0.21 0.17 0.14 -0.04 4.32 4.79 1faqA22 THR 182 HG23 0.11 0.00 -0.05 -0.04 1.22 1.24 1faqA22 MET 183 H 0.08 0.04 0.06 -0.55 8.47 8.09 1faqA22 MET 183 HA 0.06 0.08 0.38 -0.75 4.52 4.28 1faqA22 MET 183 HB2 0.08 -0.06 0.10 -0.04 2.15 2.23 1faqA22 MET 183 HB3 0.16 0.05 -0.11 -0.04 2.03 2.09 1faqA22 MET 183 HG2 0.12 0.07 0.04 -0.04 2.63 2.82 1faqA22 MET 183 HG3 0.05 0.01 0.01 -0.04 2.56 2.57 1faqA22 MET 183 HE3 0.03 -0.02 0.02 -0.04 2.10 2.09 1faqA22 CYS 184 H -0.17 0.11 0.13 -0.55 8.50 8.02 1faqA22 CYS 184 HA -0.01 0.06 0.29 -0.75 4.58 4.17 1faqA22 CYS 184 HB2 -1.66 -0.00 0.09 -0.04 2.97 1.36 1faqA22 CYS 184 HB3 -0.41 -0.17 -0.17 -0.04 2.97 2.18 1faqA22 VAL 185 H 0.13 0.25 0.06 -0.55 8.24 8.14 1faqA22 VAL 185 HA 0.19 0.17 0.66 -0.75 4.13 4.40 1faqA22 VAL 185 HB 0.11 -0.02 0.14 -0.04 2.12 2.31 1faqA22 VAL 185 HG13 0.10 0.05 -0.10 -0.04 0.97 0.98 1faqA22 VAL 185 HG23 0.18 0.00 0.02 -0.04 0.95 1.11 1faqA22 ASP 186 H 0.20 0.15 -0.70 -0.55 8.40 7.50 1faqA22 ASP 186 HA 0.16 -0.19 0.28 -0.75 4.63 4.13 1faqA22 ASP 186 HB2 0.18 -0.00 0.18 -0.04 2.71 3.03 1faqA22 ASP 186 HB3 0.23 -0.03 -0.03 -0.04 2.70 2.83 1faqA22 TRP 187 H 0.25 0.05 -0.72 -0.55 7.97 7.00 1faqA22 TRP 187 HA 0.04 0.15 0.55 -0.75 4.62 4.60 1faqA22 TRP 187 HB2 0.04 0.22 -0.19 -0.04 3.23 3.26 1faqA22 TRP 187 HB3 0.04 -0.04 0.01 -0.04 3.23 3.20 1faqA22 TRP 187 HD1 0.03 0.13 0.06 -0.04 7.22 7.40 1faqA22 TRP 187 HE1 0.02 -0.04 0.03 -0.04 10.20 10.17 1faqA22 TRP 187 HE3 0.02 0.01 0.02 -0.04 7.59 7.60 1faqA22 TRP 187 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.40 1faqA22 TRP 187 HZ3 0.01 -0.02 0.01 -0.04 7.13 7.10 1faqA22 TRP 187 HH2 0.01 -0.02 0.01 -0.04 7.19 7.15