============================================================================= 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 -2.274 -6.156 -1.787 -99.200 -91.000 PHE 6 1.000 -0.162 -5.183 2.127 -99.200 -91.000 PHE 11 1.000 5.704 4.148 -5.535 -99.200 -91.000 PHE 16 1.000 -1.165 10.995 -9.799 -99.200 -91.000 PHE 23 1.000 0.754 13.573 -3.162 -99.200 -91.000 PHE 28 1.000 4.683 0.751 4.757 -99.200 -91.000 TYR 35 0.840 -3.435 -2.359 -4.328 -99.200 -91.000 PHE 37 1.000 -1.946 0.515 0.408 -99.200 -91.000 HIS 38 0.900 -1.222 8.359 -0.070 -99.200 -91.000 HIS 40 0.900 -5.261 9.474 4.980 -99.200 -91.000 TRP 52 1.040 -2.022 -5.805 -16.896 -99.200 -91.000 TRP6 52 1.020 -0.660 -3.976 -17.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA23 LEU 136 HA -0.01 -0.05 0.13 -0.75 4.35 3.66 1faqA23 LEU 136 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 1faqA23 LEU 136 HB3 -0.00 0.01 0.16 -0.04 1.64 1.76 1faqA23 LEU 136 HG -0.01 -0.01 0.01 -0.04 1.64 1.58 1faqA23 LEU 136 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1faqA23 LEU 136 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.78 1faqA23 THR 137 H -0.00 0.05 0.03 -0.55 8.28 7.82 1faqA23 THR 137 HA 0.01 0.03 0.42 -0.75 4.39 4.10 1faqA23 THR 137 HB 0.01 0.21 0.10 -0.04 4.32 4.61 1faqA23 THR 137 HG23 0.03 0.02 -0.15 -0.04 1.22 1.07 1faqA23 THR 138 H 0.02 0.24 0.06 -0.55 8.28 8.05 1faqA23 THR 138 HA 0.02 -0.01 0.50 -0.75 4.39 4.14 1faqA23 THR 138 HB 0.03 0.24 0.02 -0.04 4.32 4.57 1faqA23 THR 138 HG23 0.08 -0.00 -0.03 -0.04 1.22 1.23 1faqA23 HIS 139 H 0.01 0.08 0.15 -0.55 8.41 8.10 1faqA23 HIS 139 HA -0.20 -0.07 0.40 -0.75 4.63 4.01 1faqA23 HIS 139 HB2 -0.02 -0.02 -0.28 -0.04 3.26 2.90 1faqA23 HIS 139 HB3 -0.23 0.17 0.03 -0.04 3.20 3.12 1faqA23 HIS 139 HD2 -0.22 -0.07 0.14 -0.04 6.97 6.77 1faqA23 HIS 139 HE1 -1.01 -0.01 0.02 -0.04 7.75 6.70 1faqA23 ASN 140 H -1.07 0.15 0.23 -0.55 8.53 7.30 1faqA23 ASN 140 HA -0.44 0.27 0.64 -0.75 4.76 4.48 1faqA23 ASN 140 HB2 -0.20 0.03 -0.27 -0.04 2.88 2.40 1faqA23 ASN 140 HB3 -0.27 -0.34 0.08 -0.04 2.79 2.22 1faqA23 ASN 140 HD21 -0.08 0.10 -0.02 -0.04 7.03 6.99 1faqA23 ASN 140 HD22 -0.05 0.05 0.00 -0.04 7.74 7.70 1faqA23 PHE 141 H -0.11 0.26 0.01 -0.55 8.34 7.95 1faqA23 PHE 141 HA -0.05 0.07 0.46 -0.75 4.62 4.34 1faqA23 PHE 141 HB2 0.06 0.02 0.07 -0.04 3.15 3.26 1faqA23 PHE 141 HB3 0.09 0.03 -0.06 -0.04 3.06 3.07 1faqA23 PHE 141 HD2 -0.09 0.01 -0.11 -0.04 7.28 7.06 1faqA23 PHE 141 HE2 -0.04 0.05 -0.09 -0.04 7.38 7.25 1faqA23 PHE 141 HZ 0.18 0.07 -0.11 -0.04 7.32 7.42 1faqA23 ALA 142 H 0.01 0.32 0.02 -0.55 8.40 8.20 1faqA23 ALA 142 HA 0.04 0.19 0.95 -0.75 4.34 4.77 1faqA23 ALA 142 HB3 -0.09 0.02 0.02 -0.04 1.41 1.31 1faqA23 ARG 143 H -0.26 0.15 0.13 -0.55 8.46 7.92 1faqA23 ARG 143 HA -1.39 0.29 0.66 -0.75 4.34 3.14 1faqA23 ARG 143 HB2 -0.70 -0.03 0.10 -0.04 1.90 1.23 1faqA23 ARG 143 HB3 -0.29 -0.03 0.22 -0.04 1.80 1.66 1faqA23 ARG 143 HG2 -0.30 -0.01 -0.17 -0.04 1.67 1.15 1faqA23 ARG 143 HG3 -0.78 0.07 -0.05 -0.04 1.67 0.87 1faqA23 ARG 143 HD2 0.21 -0.01 -0.03 -0.04 3.22 3.35 1faqA23 ARG 143 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 1faqA23 LYS 144 H -0.43 0.56 0.43 -0.55 8.42 8.43 1faqA23 LYS 144 HA -0.22 0.10 0.60 -0.75 4.32 4.05 1faqA23 LYS 144 HB2 -0.24 -0.03 0.12 -0.04 1.87 1.68 1faqA23 LYS 144 HB3 -0.22 0.05 -0.22 -0.04 1.79 1.36 1faqA23 LYS 144 HG2 -0.33 0.05 -0.04 -0.04 1.46 1.10 1faqA23 LYS 144 HG3 -0.45 0.02 -0.24 -0.04 1.46 0.76 1faqA23 LYS 144 HD2 -0.19 -0.04 -0.17 -0.04 1.69 1.25 1faqA23 LYS 144 HD3 -0.21 0.00 -0.07 -0.04 1.68 1.36 1faqA23 LYS 144 HE2 -0.18 0.01 -0.04 -0.04 2.99 2.74 1faqA23 LYS 144 HE3 -0.14 -0.02 -0.05 -0.04 2.99 2.74 1faqA23 THR 145 H -0.23 0.18 0.15 -0.55 8.28 7.83 1faqA23 THR 145 HA -0.26 0.12 0.87 -0.75 4.39 4.36 1faqA23 THR 145 HB -0.05 -0.02 -0.04 -0.04 4.32 4.16 1faqA23 THR 145 HG23 -0.08 0.01 -0.09 -0.04 1.22 1.03 1faqA23 PHE 146 H 0.21 0.13 0.03 -0.55 8.34 8.16 1faqA23 PHE 146 HA -0.03 0.14 0.78 -0.75 4.62 4.76 1faqA23 PHE 146 HB2 -0.01 0.21 0.01 -0.04 3.15 3.32 1faqA23 PHE 146 HB3 -0.01 -0.06 -0.04 -0.04 3.06 2.91 1faqA23 PHE 146 HD2 -0.02 0.00 -0.13 -0.04 7.28 7.09 1faqA23 PHE 146 HE2 -0.05 0.07 -0.15 -0.04 7.38 7.20 1faqA23 PHE 146 HZ -0.08 -0.03 -0.12 -0.04 7.32 7.04 1faqA23 LEU 147 H 0.08 0.13 0.13 -0.55 8.37 8.17 1faqA23 LEU 147 HA 0.03 0.07 0.38 -0.75 4.35 4.08 1faqA23 LEU 147 HB2 0.04 -0.04 0.13 -0.04 1.64 1.73 1faqA23 LEU 147 HB3 0.03 0.02 -0.01 -0.04 1.64 1.64 1faqA23 LEU 147 HG -0.00 -0.00 0.02 -0.04 1.64 1.61 1faqA23 LEU 147 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 1faqA23 LEU 147 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1faqA23 LYS 148 H 0.11 -0.05 -0.25 -0.55 8.42 7.68 1faqA23 LYS 148 HA 0.04 0.23 0.81 -0.75 4.32 4.64 1faqA23 LYS 148 HB2 0.05 0.03 -0.02 -0.04 1.87 1.89 1faqA23 LYS 148 HB3 0.04 -0.06 0.16 -0.04 1.79 1.88 1faqA23 LYS 148 HG2 0.04 0.10 -0.23 -0.04 1.46 1.32 1faqA23 LYS 148 HG3 0.05 -0.07 -0.12 -0.04 1.46 1.28 1faqA23 LYS 148 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 1faqA23 LYS 148 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 1faqA23 LYS 148 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.94 1faqA23 LYS 148 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1faqA23 LEU 149 H 0.02 0.11 0.13 -0.55 8.37 8.08 1faqA23 LEU 149 HA -0.02 0.13 0.70 -0.75 4.35 4.40 1faqA23 LEU 149 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.67 1faqA23 LEU 149 HB3 0.00 -0.00 0.12 -0.04 1.64 1.72 1faqA23 LEU 149 HG -0.23 0.08 0.11 -0.04 1.64 1.56 1faqA23 LEU 149 HD13 -0.10 -0.00 0.03 -0.04 0.93 0.82 1faqA23 LEU 149 HD23 -0.15 -0.02 0.00 -0.04 0.89 0.68 1faqA23 ALA 150 H -0.18 0.24 0.21 -0.55 8.40 8.12 1faqA23 ALA 150 HA -0.07 0.24 0.83 -0.75 4.34 4.58 1faqA23 ALA 150 HB3 -0.64 0.01 0.01 -0.04 1.41 0.75 1faqA23 PHE 151 H -0.11 0.25 0.09 -0.55 8.34 8.01 1faqA23 PHE 151 HA -0.05 0.02 0.65 -0.75 4.62 4.48 1faqA23 PHE 151 HB2 -0.05 -0.04 -0.11 -0.04 3.15 2.90 1faqA23 PHE 151 HB3 -0.03 0.06 -0.22 -0.04 3.06 2.83 1faqA23 PHE 151 HD2 0.00 0.02 -0.55 -0.04 7.28 6.71 1faqA23 PHE 151 HE2 0.06 -0.03 -0.12 -0.04 7.38 7.25 1faqA23 PHE 151 HZ 0.06 -0.02 -0.05 -0.04 7.32 7.27 1faqA23 CYS 152 H -0.02 0.50 -0.13 -0.55 8.50 8.30 1faqA23 CYS 152 HA -0.05 0.26 0.68 -0.75 4.58 4.72 1faqA23 CYS 152 HB2 -0.41 0.03 0.10 -0.04 2.97 2.65 1faqA23 CYS 152 HB3 0.15 -0.01 0.20 -0.04 2.97 3.27 1faqA23 ASP 153 H -0.00 0.33 0.31 -0.55 8.40 8.49 1faqA23 ASP 153 HA 0.03 0.11 0.35 -0.75 4.63 4.36 1faqA23 ASP 153 HB2 -0.06 -0.01 0.19 -0.04 2.71 2.78 1faqA23 ASP 153 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 1faqA23 ILE 154 H 0.08 -0.03 -0.43 -0.55 8.25 7.31 1faqA23 ILE 154 HA 0.04 0.17 0.63 -0.75 4.18 4.27 1faqA23 ILE 154 HB 0.07 -0.09 -0.00 -0.04 1.89 1.83 1faqA23 ILE 154 HG12 0.09 0.02 -0.12 -0.04 1.49 1.44 1faqA23 ILE 154 HG13 0.06 0.01 0.01 -0.04 1.21 1.25 1faqA23 ILE 154 HG23 -0.00 -0.01 0.09 -0.04 0.93 0.96 1faqA23 ILE 154 HD13 -0.09 -0.01 -0.05 -0.04 0.88 0.69 1faqA23 CYS 155 H 0.10 0.05 -0.07 -0.55 8.50 8.04 1faqA23 CYS 155 HA 0.02 0.25 0.82 -0.75 4.58 4.91 1faqA23 CYS 155 HB2 0.20 -0.03 0.12 -0.04 2.97 3.22 1faqA23 CYS 155 HB3 -0.03 0.05 0.15 -0.04 2.97 3.09 1faqA23 GLN 156 H 0.06 0.24 -0.22 -0.55 8.47 8.00 1faqA23 GLN 156 HA 0.06 0.02 0.25 -0.75 4.36 3.93 1faqA23 GLN 156 HB2 0.03 0.19 -0.07 -0.04 2.15 2.25 1faqA23 GLN 156 HB3 0.03 -0.05 0.15 -0.04 2.02 2.11 1faqA23 GLN 156 HG2 0.02 0.02 -0.05 -0.04 2.40 2.34 1faqA23 GLN 156 HG3 0.02 -0.01 -0.45 -0.04 2.39 1.91 1faqA23 GLN 156 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 1faqA23 GLN 156 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.61 1faqA23 LYS 157 H 0.08 -0.06 -0.57 -0.55 8.42 7.32 1faqA23 LYS 157 HA 0.26 0.22 0.89 -0.75 4.32 4.93 1faqA23 LYS 157 HB2 -0.11 -0.03 0.01 -0.04 1.87 1.69 1faqA23 LYS 157 HB3 0.11 -0.14 0.17 -0.04 1.79 1.88 1faqA23 LYS 157 HG2 0.12 -0.04 0.02 -0.04 1.46 1.51 1faqA23 LYS 157 HG3 0.07 0.13 -0.43 -0.04 1.46 1.19 1faqA23 LYS 157 HD2 -0.02 0.21 0.04 -0.04 1.69 1.87 1faqA23 LYS 157 HD3 -0.03 -0.09 0.01 -0.04 1.68 1.53 1faqA23 LYS 157 HE2 0.04 0.02 -0.00 -0.04 2.99 3.00 1faqA23 LYS 157 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 1faqA23 PHE 158 H 0.31 0.10 0.13 -0.55 8.34 8.33 1faqA23 PHE 158 HA -1.37 0.25 0.52 -0.75 4.62 3.26 1faqA23 PHE 158 HB2 -0.44 0.06 0.09 -0.04 3.15 2.82 1faqA23 PHE 158 HB3 -0.30 0.01 0.14 -0.04 3.06 2.86 1faqA23 PHE 158 HD2 -0.05 0.06 -0.22 -0.04 7.28 7.03 1faqA23 PHE 158 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.24 1faqA23 PHE 158 HZ -0.00 0.01 -0.06 -0.04 7.32 7.22 1faqA23 LEU 159 H -0.29 0.43 -0.17 -0.55 8.37 7.80 1faqA23 LEU 159 HA -0.17 0.14 0.85 -0.75 4.35 4.42 1faqA23 LEU 159 HB2 -0.24 -0.06 -0.42 -0.04 1.64 0.87 1faqA23 LEU 159 HB3 -0.34 -0.07 -0.22 -0.04 1.64 0.96 1faqA23 LEU 159 HG -0.04 0.22 -0.28 -0.04 1.64 1.50 1faqA23 LEU 159 HD13 -0.57 -0.05 -0.10 -0.04 0.93 0.17 1faqA23 LEU 159 HD23 -0.17 0.03 -0.44 -0.04 0.89 0.28 1faqA23 LEU 160 H 0.14 0.09 -0.02 -0.55 8.37 8.04 1faqA23 LEU 160 HA 0.23 0.24 0.83 -0.75 4.35 4.89 1faqA23 LEU 160 HB2 0.22 -0.05 0.13 -0.04 1.64 1.89 1faqA23 LEU 160 HB3 0.49 0.03 -0.12 -0.04 1.64 2.00 1faqA23 LEU 160 HG 0.30 -0.05 -0.27 -0.04 1.64 1.58 1faqA23 LEU 160 HD13 0.19 0.04 -0.06 -0.04 0.93 1.05 1faqA23 LEU 160 HD23 0.34 -0.01 -0.07 -0.04 0.89 1.10 1faqA23 ASN 161 H 0.14 0.13 0.09 -0.55 8.53 8.36 1faqA23 ASN 161 HA 0.02 0.03 0.47 -0.75 4.76 4.53 1faqA23 ASN 161 HB2 0.03 -0.02 0.11 -0.04 2.88 2.96 1faqA23 ASN 161 HB3 0.05 -0.03 0.17 -0.04 2.79 2.95 1faqA23 ASN 161 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.91 1faqA23 ASN 161 HD22 -0.06 0.03 -0.13 -0.04 7.74 7.53 1faqA23 GLY 162 H 0.05 0.18 0.30 -0.55 8.43 8.41 1faqA23 GLY 162 HA2 0.17 0.13 0.82 -0.51 4.01 4.62 1faqA23 GLY 162 HA3 0.17 -0.03 0.34 -0.51 4.01 3.99 1faqA23 PHE 163 H 0.22 0.51 0.29 -0.55 8.34 8.80 1faqA23 PHE 163 HA -0.07 0.42 1.01 -0.75 4.62 5.23 1faqA23 PHE 163 HB2 -0.05 0.06 0.13 -0.04 3.15 3.25 1faqA23 PHE 163 HB3 -0.01 -0.08 -0.10 -0.04 3.06 2.83 1faqA23 PHE 163 HD2 0.05 -0.06 -0.42 -0.04 7.28 6.81 1faqA23 PHE 163 HE2 0.02 0.01 -0.09 -0.04 7.38 7.28 1faqA23 PHE 163 HZ 0.01 0.00 -0.05 -0.04 7.32 7.25 1faqA23 ARG 164 H -0.14 0.45 0.24 -0.55 8.46 8.46 1faqA23 ARG 164 HA -0.10 0.10 0.82 -0.75 4.34 4.41 1faqA23 ARG 164 HB2 0.04 0.16 -0.03 -0.04 1.90 2.03 1faqA23 ARG 164 HB3 0.21 -0.12 0.05 -0.04 1.80 1.90 1faqA23 ARG 164 HG2 -0.28 0.02 0.02 -0.04 1.67 1.39 1faqA23 ARG 164 HG3 -0.17 -0.07 -0.00 -0.04 1.67 1.39 1faqA23 ARG 164 HD2 -1.27 -0.04 -0.22 -0.04 3.22 1.64 1faqA23 ARG 164 HD3 -0.47 -0.00 -0.16 -0.04 3.22 2.55 1faqA23 CYS 165 H -0.06 0.14 0.15 -0.55 8.50 8.18 1faqA23 CYS 165 HA -0.28 0.04 0.31 -0.75 4.58 3.90 1faqA23 CYS 165 HB2 -0.70 0.32 0.33 -0.04 2.97 2.88 1faqA23 CYS 165 HB3 0.00 -0.27 0.38 -0.04 2.97 3.04 1faqA23 GLN 166 H -0.12 0.19 0.13 -0.55 8.47 8.12 1faqA23 GLN 166 HA -0.05 0.17 0.49 -0.75 4.36 4.22 1faqA23 GLN 166 HB2 -0.08 -0.02 0.10 -0.04 2.15 2.11 1faqA23 GLN 166 HB3 -0.06 0.05 0.16 -0.04 2.02 2.13 1faqA23 GLN 166 HG2 -0.08 0.03 -0.04 -0.04 2.40 2.27 1faqA23 GLN 166 HG3 -0.10 0.07 -0.04 -0.04 2.39 2.28 1faqA23 GLN 166 HE21 -0.10 -0.01 -0.02 -0.04 6.97 6.79 1faqA23 GLN 166 HE22 -0.08 0.01 -0.02 -0.04 7.69 7.55 1faqA23 THR 167 H -0.05 -0.19 -0.57 -0.55 8.28 6.91 1faqA23 THR 167 HA -0.04 0.29 0.86 -0.75 4.39 4.74 1faqA23 THR 167 HB -0.02 0.03 -0.09 -0.04 4.32 4.20 1faqA23 THR 167 HG23 -0.03 0.03 -0.01 -0.04 1.22 1.16 1faqA23 CYS 168 H 0.02 -0.22 0.04 -0.55 8.50 7.79 1faqA23 CYS 168 HA -0.01 0.28 0.86 -0.75 4.58 4.95 1faqA23 CYS 168 HB2 0.12 0.11 -0.01 -0.04 2.97 3.14 1faqA23 CYS 168 HB3 0.06 0.03 0.01 -0.04 2.97 3.02 1faqA23 GLY 169 H 0.05 -0.10 0.17 -0.55 8.43 8.01 1faqA23 GLY 169 HA2 0.03 0.09 0.29 -0.51 4.01 3.92 1faqA23 GLY 169 HA3 0.01 0.20 0.83 -0.51 4.01 4.54 1faqA23 TYR 170 H 0.17 -0.09 0.30 -0.55 8.29 8.12 1faqA23 TYR 170 HA 0.11 0.19 0.61 -0.75 4.56 4.72 1faqA23 TYR 170 HB2 0.16 -0.10 0.23 -0.04 3.06 3.31 1faqA23 TYR 170 HB3 -0.07 -0.01 0.12 -0.04 2.98 2.98 1faqA23 TYR 170 HD2 0.38 -0.01 -0.04 -0.04 7.15 7.44 1faqA23 TYR 170 HE2 0.29 -0.01 -0.04 -0.04 6.85 7.05 1faqA23 LYS 171 H -0.14 0.18 0.20 -0.55 8.42 8.10 1faqA23 LYS 171 HA -0.01 0.14 0.66 -0.75 4.32 4.37 1faqA23 LYS 171 HB2 0.08 -0.03 -0.07 -0.04 1.87 1.80 1faqA23 LYS 171 HB3 0.13 0.17 -0.36 -0.04 1.79 1.69 1faqA23 LYS 171 HG2 -0.12 -0.06 0.17 -0.04 1.46 1.41 1faqA23 LYS 171 HG3 -0.14 -0.06 -0.00 -0.04 1.46 1.21 1faqA23 LYS 171 HD2 -0.16 0.02 0.06 -0.04 1.69 1.58 1faqA23 LYS 171 HD3 -0.44 -0.05 -0.06 -0.04 1.68 1.09 1faqA23 LYS 171 HE2 0.01 0.05 -0.15 -0.04 2.99 2.86 1faqA23 LYS 171 HE3 -0.08 0.03 0.05 -0.04 2.99 2.96 1faqA23 PHE 172 H -0.20 0.45 0.20 -0.55 8.34 8.24 1faqA23 PHE 172 HA -0.27 -0.03 0.50 -0.75 4.62 4.07 1faqA23 PHE 172 HB2 0.05 -0.12 0.13 -0.04 3.15 3.16 1faqA23 PHE 172 HB3 0.04 0.12 0.02 -0.04 3.06 3.20 1faqA23 PHE 172 HD2 0.28 0.09 -0.25 -0.04 7.28 7.35 1faqA23 PHE 172 HE2 0.23 -0.02 0.00 -0.04 7.38 7.55 1faqA23 PHE 172 HZ 0.06 -0.02 -0.01 -0.04 7.32 7.31 1faqA23 HIS 173 H -0.14 0.03 0.10 -0.55 8.41 7.86 1faqA23 HIS 173 HA 0.23 0.19 0.58 -0.75 4.63 4.87 1faqA23 HIS 173 HB2 0.13 -0.15 0.18 -0.04 3.26 3.38 1faqA23 HIS 173 HB3 0.11 0.11 0.16 -0.04 3.20 3.54 1faqA23 HIS 173 HD2 0.02 0.01 -0.03 -0.04 6.97 6.92 1faqA23 HIS 173 HE1 -0.14 0.01 0.05 -0.04 7.75 7.63 1faqA23 GLU 174 H 0.14 0.16 0.14 -0.55 8.60 8.50 1faqA23 GLU 174 HA 0.00 0.22 0.58 -0.75 4.29 4.34 1faqA23 GLU 174 HB2 -0.18 -0.01 0.10 -0.04 2.09 1.96 1faqA23 GLU 174 HB3 -0.14 0.05 0.09 -0.04 1.99 1.95 1faqA23 GLU 174 HG2 0.06 -0.06 -0.04 -0.04 2.34 2.26 1faqA23 GLU 174 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 1faqA23 HIS 175 H 0.07 0.01 -0.22 -0.55 8.41 7.73 1faqA23 HIS 175 HA -0.02 0.17 0.51 -0.75 4.63 4.54 1faqA23 HIS 175 HB2 0.04 -0.08 -0.00 -0.04 3.26 3.18 1faqA23 HIS 175 HB3 -0.01 0.07 0.18 -0.04 3.20 3.40 1faqA23 HIS 175 HD2 -0.02 0.05 0.00 -0.04 6.97 6.95 1faqA23 HIS 175 HE1 -0.05 0.02 0.00 -0.04 7.75 7.68 1faqA23 CYS 176 H -0.07 0.28 -1.13 -0.55 8.50 7.03 1faqA23 CYS 176 HA -0.18 0.09 0.80 -0.75 4.58 4.54 1faqA23 CYS 176 HB2 -1.46 0.11 0.08 -0.04 2.97 1.66 1faqA23 CYS 176 HB3 -0.30 -0.04 0.00 -0.04 2.97 2.60 1faqA23 SER 177 H -0.15 0.12 -0.03 -0.55 8.46 7.85 1faqA23 SER 177 HA -0.23 0.15 0.56 -0.75 4.49 4.21 1faqA23 SER 177 HB2 -0.12 0.01 -0.09 -0.04 3.95 3.71 1faqA23 SER 177 HB3 -0.12 0.03 0.15 -0.04 3.93 3.95 1faqA23 THR 178 H -0.10 -0.05 0.12 -0.55 8.28 7.70 1faqA23 THR 178 HA -0.04 0.29 0.89 -0.75 4.39 4.78 1faqA23 THR 178 HB -0.02 0.08 0.01 -0.04 4.32 4.36 1faqA23 THR 178 HG23 -0.02 0.02 -0.03 -0.04 1.22 1.15 1faqA23 LYS 179 H -0.03 0.00 0.12 -0.55 8.42 7.95 1faqA23 LYS 179 HA 0.02 0.22 0.64 -0.75 4.32 4.44 1faqA23 LYS 179 HB2 0.03 -0.06 0.10 -0.04 1.87 1.90 1faqA23 LYS 179 HB3 0.09 0.04 0.08 -0.04 1.79 1.96 1faqA23 LYS 179 HG2 0.03 0.06 0.05 -0.04 1.46 1.56 1faqA23 LYS 179 HG3 0.02 -0.02 -0.02 -0.04 1.46 1.39 1faqA23 LYS 179 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 1faqA23 LYS 179 HD3 0.06 -0.01 0.01 -0.04 1.68 1.71 1faqA23 LYS 179 HE2 0.06 0.02 0.01 -0.04 2.99 3.03 1faqA23 LYS 179 HE3 0.07 -0.01 0.03 -0.04 2.99 3.04 1faqA23 VAL 180 H -0.04 -0.08 -0.58 -0.55 8.24 6.99 1faqA23 VAL 180 HA 0.12 0.10 0.42 -0.75 4.13 4.01 1faqA23 VAL 180 HB -0.07 0.07 -0.12 -0.04 2.12 1.95 1faqA23 VAL 180 HG13 0.42 0.01 -0.08 -0.04 0.97 1.27 1faqA23 VAL 180 HG23 -0.54 -0.03 -0.36 -0.04 0.95 -0.03 1faqA23 PRO 181 HA 0.09 0.10 0.33 -0.51 4.44 4.46 1faqA23 PRO 181 HB2 0.01 0.04 -0.02 -0.04 2.28 2.28 1faqA23 PRO 181 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1faqA23 PRO 181 HG2 -0.00 0.08 -0.05 -0.04 2.03 2.02 1faqA23 PRO 181 HG3 -0.02 0.07 0.00 -0.04 2.03 2.05 1faqA23 PRO 181 HD2 -0.00 0.12 -0.57 -0.04 3.68 3.18 1faqA23 PRO 181 HD3 -0.03 0.05 -0.32 -0.04 3.65 3.31 1faqA23 THR 182 H -0.00 0.15 -0.82 -0.55 8.28 7.06 1faqA23 THR 182 HA -0.02 0.04 0.32 -0.75 4.39 3.97 1faqA23 THR 182 HB -0.04 0.11 -0.06 -0.04 4.32 4.29 1faqA23 THR 182 HG23 -0.00 -0.02 0.02 -0.04 1.22 1.18 1faqA23 MET 183 H -0.14 0.24 -0.59 -0.55 8.47 7.43 1faqA23 MET 183 HA -0.62 -0.03 0.22 -0.75 4.52 3.33 1faqA23 MET 183 HB2 -0.07 0.13 -0.49 -0.04 2.15 1.68 1faqA23 MET 183 HB3 -0.13 0.07 0.15 -0.04 2.03 2.07 1faqA23 MET 183 HG2 -0.13 -0.23 0.15 -0.04 2.63 2.38 1faqA23 MET 183 HG3 0.01 0.10 -0.16 -0.04 2.56 2.47 1faqA23 MET 183 HE3 -0.04 0.01 0.10 -0.04 2.10 2.12 1faqA23 CYS 184 H -0.27 0.09 0.15 -0.55 8.50 7.91 1faqA23 CYS 184 HA -0.13 0.18 0.95 -0.75 4.58 4.84 1faqA23 CYS 184 HB2 0.03 0.08 0.01 -0.04 2.97 3.05 1faqA23 CYS 184 HB3 -0.00 -0.02 0.01 -0.04 2.97 2.92 1faqA23 VAL 185 H 0.01 0.20 0.00 -0.55 8.24 7.90 1faqA23 VAL 185 HA 0.01 0.17 0.72 -0.75 4.13 4.28 1faqA23 VAL 185 HB 0.01 0.01 0.05 -0.04 2.12 2.15 1faqA23 VAL 185 HG13 0.02 -0.01 0.11 -0.04 0.97 1.05 1faqA23 VAL 185 HG23 -0.02 0.00 -0.29 -0.04 0.95 0.60 1faqA23 ASP 186 H 0.07 0.15 -0.00 -0.55 8.40 8.07 1faqA23 ASP 186 HA 0.11 0.17 0.66 -0.75 4.63 4.82 1faqA23 ASP 186 HB2 0.15 -0.10 0.15 -0.04 2.71 2.86 1faqA23 ASP 186 HB3 0.10 0.07 -0.12 -0.04 2.70 2.71 1faqA23 TRP 187 H 0.29 0.09 0.05 -0.55 7.97 7.86 1faqA23 TRP 187 HA 0.02 0.13 0.24 -0.75 4.62 4.26 1faqA23 TRP 187 HB2 0.02 -0.02 0.12 -0.04 3.23 3.30 1faqA23 TRP 187 HB3 0.02 0.02 0.08 -0.04 3.23 3.31 1faqA23 TRP 187 HD1 0.01 -0.01 -0.02 -0.04 7.22 7.17 1faqA23 TRP 187 HE1 0.01 0.00 0.00 -0.04 10.20 10.17 1faqA23 TRP 187 HE3 0.01 -0.01 0.03 -0.04 7.59 7.58 1faqA23 TRP 187 HZ2 0.01 -0.00 0.01 -0.04 7.44 7.41 1faqA23 TRP 187 HZ3 0.01 -0.01 0.01 -0.04 7.13 7.10 1faqA23 TRP 187 HH2 0.01 -0.01 0.01 -0.04 7.19 7.15