============================================================================= 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 -1.669 -6.732 -2.265 -99.200 -91.000 PHE 6 1.000 0.096 -3.991 1.484 -99.200 -91.000 PHE 11 1.000 4.704 4.445 -4.169 -99.200 -91.000 PHE 16 1.000 -0.439 9.892 -10.464 -99.200 -91.000 PHE 23 1.000 1.140 13.454 -4.222 -99.200 -91.000 PHE 28 1.000 3.283 1.137 4.743 -99.200 -91.000 TYR 35 0.840 -2.828 -2.700 -4.485 -99.200 -91.000 PHE 37 1.000 -3.386 0.242 -0.749 -99.200 -91.000 HIS 38 0.900 -2.122 8.272 -0.284 -99.200 -91.000 HIS 40 0.900 -6.306 9.065 5.123 -99.200 -91.000 TRP 52 1.040 -10.227 -15.361 -11.540 -99.200 -91.000 TRP6 52 1.020 -12.382 -15.636 -12.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA4 LEU 136 HA -0.01 -0.03 0.18 -0.75 4.35 3.75 1faqA4 LEU 136 HB2 -0.00 -0.01 0.02 -0.04 1.64 1.61 1faqA4 LEU 136 HB3 -0.01 -0.03 -0.10 -0.04 1.64 1.46 1faqA4 LEU 136 HG -0.00 -0.01 -0.02 -0.04 1.64 1.57 1faqA4 LEU 136 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1faqA4 LEU 136 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 1faqA4 THR 137 H -0.03 0.29 0.09 -0.55 8.28 8.09 1faqA4 THR 137 HA -0.02 0.11 0.52 -0.75 4.39 4.25 1faqA4 THR 137 HB -0.01 0.03 0.03 -0.04 4.32 4.33 1faqA4 THR 137 HG23 -0.02 -0.02 0.14 -0.04 1.22 1.28 1faqA4 THR 138 H -0.02 0.16 0.16 -0.55 8.28 8.03 1faqA4 THR 138 HA -0.07 0.11 0.42 -0.75 4.39 4.10 1faqA4 THR 138 HB -0.01 0.03 0.13 -0.04 4.32 4.43 1faqA4 THR 138 HG23 0.00 0.00 0.03 -0.04 1.22 1.21 1faqA4 HIS 139 H 0.01 0.18 -0.25 -0.55 8.41 7.81 1faqA4 HIS 139 HA -0.03 0.03 0.29 -0.75 4.63 4.17 1faqA4 HIS 139 HB2 0.12 0.06 -0.43 -0.04 3.26 2.97 1faqA4 HIS 139 HB3 0.25 -0.18 0.07 -0.04 3.20 3.30 1faqA4 HIS 139 HD2 0.02 0.13 0.03 -0.04 6.97 7.10 1faqA4 HIS 139 HE1 -1.11 0.00 -0.19 -0.04 7.75 6.41 1faqA4 ASN 140 H 0.28 0.10 0.04 -0.55 8.53 8.40 1faqA4 ASN 140 HA -0.04 0.21 0.50 -0.75 4.76 4.67 1faqA4 ASN 140 HB2 0.05 -0.03 -0.30 -0.04 2.88 2.56 1faqA4 ASN 140 HB3 0.04 -0.28 0.27 -0.04 2.79 2.77 1faqA4 ASN 140 HD21 0.01 0.03 -0.09 -0.04 7.03 6.93 1faqA4 ASN 140 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 1faqA4 PHE 141 H -0.40 0.17 -0.02 -0.55 8.34 7.55 1faqA4 PHE 141 HA -0.02 0.50 0.89 -0.75 4.62 5.24 1faqA4 PHE 141 HB2 0.01 0.08 -0.49 -0.04 3.15 2.70 1faqA4 PHE 141 HB3 -0.18 -0.19 -0.47 -0.04 3.06 2.18 1faqA4 PHE 141 HD2 -0.28 -0.13 -0.07 -0.04 7.28 6.75 1faqA4 PHE 141 HE2 -0.22 0.05 -0.02 -0.04 7.38 7.16 1faqA4 PHE 141 HZ -0.11 0.09 -0.01 -0.04 7.32 7.25 1faqA4 ALA 142 H 0.08 0.26 0.11 -0.55 8.40 8.31 1faqA4 ALA 142 HA 0.32 0.20 0.80 -0.75 4.34 4.91 1faqA4 ALA 142 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 1faqA4 ARG 143 H -0.01 0.08 0.16 -0.55 8.46 8.13 1faqA4 ARG 143 HA -0.96 0.46 0.69 -0.75 4.34 3.77 1faqA4 ARG 143 HB2 -0.13 -0.07 0.19 -0.04 1.90 1.85 1faqA4 ARG 143 HB3 -0.23 0.00 0.01 -0.04 1.80 1.54 1faqA4 ARG 143 HG2 -1.12 0.18 0.08 -0.04 1.67 0.77 1faqA4 ARG 143 HG3 -0.11 -0.06 0.07 -0.04 1.67 1.52 1faqA4 ARG 143 HD2 0.06 -0.03 0.03 -0.04 3.22 3.24 1faqA4 ARG 143 HD3 -0.08 -0.02 0.02 -0.04 3.22 3.10 1faqA4 LYS 144 H -0.25 0.41 0.19 -0.55 8.42 8.21 1faqA4 LYS 144 HA -0.09 0.04 0.37 -0.75 4.32 3.90 1faqA4 LYS 144 HB2 -0.10 -0.04 0.13 -0.04 1.87 1.82 1faqA4 LYS 144 HB3 -0.09 0.18 -0.05 -0.04 1.79 1.79 1faqA4 LYS 144 HG2 -0.17 -0.11 -0.16 -0.04 1.46 0.98 1faqA4 LYS 144 HG3 -0.22 0.06 -0.17 -0.04 1.46 1.09 1faqA4 LYS 144 HD2 -0.07 -0.00 -0.53 -0.04 1.69 1.04 1faqA4 LYS 144 HD3 -0.05 0.05 0.11 -0.04 1.68 1.75 1faqA4 LYS 144 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 1faqA4 LYS 144 HE3 -0.08 0.02 -0.05 -0.04 2.99 2.84 1faqA4 THR 145 H -0.05 0.17 0.13 -0.55 8.28 7.98 1faqA4 THR 145 HA 0.15 0.05 0.84 -0.75 4.39 4.68 1faqA4 THR 145 HB 0.04 0.13 -0.00 -0.04 4.32 4.44 1faqA4 THR 145 HG23 0.10 -0.00 0.08 -0.04 1.22 1.35 1faqA4 PHE 146 H 0.43 0.04 -0.02 -0.55 8.34 8.23 1faqA4 PHE 146 HA 0.02 0.19 0.56 -0.75 4.62 4.63 1faqA4 PHE 146 HB2 0.01 0.02 -0.19 -0.04 3.15 2.95 1faqA4 PHE 146 HB3 0.02 0.00 -0.10 -0.04 3.06 2.94 1faqA4 PHE 146 HD2 0.03 -0.05 -0.22 -0.04 7.28 7.00 1faqA4 PHE 146 HE2 0.05 -0.01 -0.05 -0.04 7.38 7.32 1faqA4 PHE 146 HZ 0.07 -0.13 -0.08 -0.04 7.32 7.14 1faqA4 LEU 147 H 0.20 0.18 -0.00 -0.55 8.37 8.20 1faqA4 LEU 147 HA 0.06 0.16 0.84 -0.75 4.35 4.65 1faqA4 LEU 147 HB2 0.07 0.01 0.11 -0.04 1.64 1.79 1faqA4 LEU 147 HB3 0.04 0.02 0.01 -0.04 1.64 1.68 1faqA4 LEU 147 HG 0.02 0.07 -0.30 -0.04 1.64 1.40 1faqA4 LEU 147 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1faqA4 LEU 147 HD23 0.02 0.01 -0.03 -0.04 0.89 0.84 1faqA4 LYS 148 H 0.04 0.16 0.05 -0.55 8.42 8.12 1faqA4 LYS 148 HA 0.01 0.01 0.38 -0.75 4.32 3.96 1faqA4 LYS 148 HB2 0.05 0.20 -0.02 -0.04 1.87 2.05 1faqA4 LYS 148 HB3 0.03 0.01 0.12 -0.04 1.79 1.91 1faqA4 LYS 148 HG2 0.03 -0.07 -0.04 -0.04 1.46 1.34 1faqA4 LYS 148 HG3 0.03 0.03 -0.06 -0.04 1.46 1.42 1faqA4 LYS 148 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1faqA4 LYS 148 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1faqA4 LYS 148 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 1faqA4 LYS 148 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 1faqA4 LEU 149 H 0.04 0.37 0.40 -0.55 8.37 8.63 1faqA4 LEU 149 HA -0.09 0.09 0.72 -0.75 4.35 4.31 1faqA4 LEU 149 HB2 -0.02 -0.06 -0.14 -0.04 1.64 1.38 1faqA4 LEU 149 HB3 -0.06 0.03 -0.03 -0.04 1.64 1.54 1faqA4 LEU 149 HG -0.13 -0.02 0.02 -0.04 1.64 1.47 1faqA4 LEU 149 HD13 -0.36 0.04 0.15 -0.04 0.93 0.72 1faqA4 LEU 149 HD23 -0.13 -0.00 0.04 -0.04 0.89 0.76 1faqA4 ALA 150 H -0.29 0.14 0.19 -0.55 8.40 7.90 1faqA4 ALA 150 HA 0.07 0.27 0.80 -0.75 4.34 4.73 1faqA4 ALA 150 HB3 -0.17 0.00 0.00 -0.04 1.41 1.20 1faqA4 PHE 151 H 0.03 0.25 0.07 -0.55 8.34 8.13 1faqA4 PHE 151 HA -0.09 -0.01 0.59 -0.75 4.62 4.35 1faqA4 PHE 151 HB2 -0.03 -0.03 -0.10 -0.04 3.15 2.95 1faqA4 PHE 151 HB3 -0.06 0.12 -0.19 -0.04 3.06 2.89 1faqA4 PHE 151 HD2 0.00 -0.04 -0.51 -0.04 7.28 6.69 1faqA4 PHE 151 HE2 0.05 -0.02 -0.09 -0.04 7.38 7.27 1faqA4 PHE 151 HZ 0.04 -0.02 -0.04 -0.04 7.32 7.26 1faqA4 CYS 152 H -0.13 0.49 -0.06 -0.55 8.50 8.25 1faqA4 CYS 152 HA -0.23 0.24 0.48 -0.75 4.58 4.32 1faqA4 CYS 152 HB2 -0.75 0.11 0.09 -0.04 2.97 2.37 1faqA4 CYS 152 HB3 -0.19 -0.21 0.21 -0.04 2.97 2.73 1faqA4 ASP 153 H -0.15 0.37 0.37 -0.55 8.40 8.45 1faqA4 ASP 153 HA -0.10 0.16 0.39 -0.75 4.63 4.33 1faqA4 ASP 153 HB2 -0.23 -0.07 0.23 -0.04 2.71 2.60 1faqA4 ASP 153 HB3 -0.19 0.01 0.06 -0.04 2.70 2.54 1faqA4 ILE 154 H -0.33 -0.10 -0.46 -0.55 8.25 6.81 1faqA4 ILE 154 HA -0.20 0.22 0.73 -0.75 4.18 4.17 1faqA4 ILE 154 HB -0.50 -0.14 -0.00 -0.04 1.89 1.21 1faqA4 ILE 154 HG12 -0.70 -0.03 -0.27 -0.04 1.49 0.44 1faqA4 ILE 154 HG13 -2.24 -0.04 -0.01 -0.04 1.21 -1.12 1faqA4 ILE 154 HG23 -0.21 -0.01 -0.07 -0.04 0.93 0.60 1faqA4 ILE 154 HD13 -0.27 0.01 -0.02 -0.04 0.88 0.55 1faqA4 CYS 155 H -0.16 -0.04 -0.22 -0.55 8.50 7.53 1faqA4 CYS 155 HA -0.05 0.27 0.91 -0.75 4.58 4.96 1faqA4 CYS 155 HB2 0.07 -0.10 0.23 -0.04 2.97 3.13 1faqA4 CYS 155 HB3 -0.03 0.05 0.12 -0.04 2.97 3.06 1faqA4 GLN 156 H -0.03 -0.18 0.25 -0.55 8.47 7.96 1faqA4 GLN 156 HA -0.02 0.11 0.30 -0.75 4.36 4.00 1faqA4 GLN 156 HB2 -0.03 -0.08 -0.42 -0.04 2.15 1.58 1faqA4 GLN 156 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.95 1faqA4 GLN 156 HG2 -0.03 -0.02 0.19 -0.04 2.40 2.50 1faqA4 GLN 156 HG3 -0.03 0.10 0.15 -0.04 2.39 2.57 1faqA4 GLN 156 HE21 -0.02 0.03 0.02 -0.04 6.97 6.95 1faqA4 GLN 156 HE22 -0.02 -0.04 0.01 -0.04 7.69 7.61 1faqA4 LYS 157 H -0.05 -0.20 0.25 -0.55 8.42 7.87 1faqA4 LYS 157 HA 0.14 0.28 0.95 -0.75 4.32 4.93 1faqA4 LYS 157 HB2 -0.26 -0.06 0.11 -0.04 1.87 1.62 1faqA4 LYS 157 HB3 -0.42 -0.06 0.19 -0.04 1.79 1.47 1faqA4 LYS 157 HG2 0.08 0.01 0.07 -0.04 1.46 1.58 1faqA4 LYS 157 HG3 0.01 0.10 -0.20 -0.04 1.46 1.33 1faqA4 LYS 157 HD2 -0.11 -0.05 -0.03 -0.04 1.69 1.46 1faqA4 LYS 157 HD3 -0.04 -0.00 0.00 -0.04 1.68 1.60 1faqA4 LYS 157 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.93 1faqA4 LYS 157 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.89 1faqA4 PHE 158 H 0.07 0.10 0.16 -0.55 8.34 8.12 1faqA4 PHE 158 HA -1.08 0.35 0.63 -0.75 4.62 3.77 1faqA4 PHE 158 HB2 -0.52 0.01 0.14 -0.04 3.15 2.74 1faqA4 PHE 158 HB3 -0.42 0.02 0.17 -0.04 3.06 2.80 1faqA4 PHE 158 HD2 -0.14 0.04 -0.30 -0.04 7.28 6.84 1faqA4 PHE 158 HE2 -0.07 -0.00 -0.11 -0.04 7.38 7.16 1faqA4 PHE 158 HZ -0.08 0.02 -0.06 -0.04 7.32 7.16 1faqA4 LEU 159 H -0.33 0.31 -0.29 -0.55 8.37 7.52 1faqA4 LEU 159 HA -0.25 0.14 0.77 -0.75 4.35 4.25 1faqA4 LEU 159 HB2 -0.42 -0.10 -0.36 -0.04 1.64 0.72 1faqA4 LEU 159 HB3 -1.40 0.02 -0.16 -0.04 1.64 0.07 1faqA4 LEU 159 HG -0.27 -0.12 -0.16 -0.04 1.64 1.04 1faqA4 LEU 159 HD13 -0.30 -0.02 -0.12 -0.04 0.93 0.45 1faqA4 LEU 159 HD23 -0.55 0.02 -0.37 -0.04 0.89 -0.05 1faqA4 LEU 160 H -0.03 0.13 0.01 -0.55 8.37 7.94 1faqA4 LEU 160 HA -0.02 0.22 0.85 -0.75 4.35 4.64 1faqA4 LEU 160 HB2 0.09 0.01 0.08 -0.04 1.64 1.78 1faqA4 LEU 160 HB3 0.34 0.00 -0.16 -0.04 1.64 1.78 1faqA4 LEU 160 HG 0.14 0.02 -0.07 -0.04 1.64 1.68 1faqA4 LEU 160 HD13 0.15 -0.02 -0.15 -0.04 0.93 0.87 1faqA4 LEU 160 HD23 0.09 0.01 -0.26 -0.04 0.89 0.70 1faqA4 ASN 161 H 0.10 0.13 0.10 -0.55 8.53 8.31 1faqA4 ASN 161 HA 0.24 0.06 0.48 -0.75 4.76 4.79 1faqA4 ASN 161 HB2 0.07 -0.04 0.16 -0.04 2.88 3.03 1faqA4 ASN 161 HB3 0.06 -0.01 0.20 -0.04 2.79 3.00 1faqA4 ASN 161 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 1faqA4 ASN 161 HD22 -0.04 -0.01 -0.14 -0.04 7.74 7.51 1faqA4 GLY 162 H 0.39 0.10 0.30 -0.55 8.43 8.68 1faqA4 GLY 162 HA2 0.05 0.11 0.87 -0.51 4.01 4.53 1faqA4 GLY 162 HA3 0.27 0.01 0.42 -0.51 4.01 4.20 1faqA4 PHE 163 H 0.45 0.27 0.22 -0.55 8.34 8.73 1faqA4 PHE 163 HA 0.13 0.43 0.75 -0.75 4.62 5.19 1faqA4 PHE 163 HB2 0.27 0.03 0.03 -0.04 3.15 3.44 1faqA4 PHE 163 HB3 0.36 -0.04 -0.16 -0.04 3.06 3.18 1faqA4 PHE 163 HD2 0.17 -0.03 -0.42 -0.04 7.28 6.96 1faqA4 PHE 163 HE2 0.08 -0.08 -0.07 -0.04 7.38 7.27 1faqA4 PHE 163 HZ 0.08 -0.04 -0.03 -0.04 7.32 7.29 1faqA4 ARG 164 H -0.01 0.31 0.11 -0.55 8.46 8.32 1faqA4 ARG 164 HA 0.11 0.16 0.86 -0.75 4.34 4.72 1faqA4 ARG 164 HB2 -0.27 -0.01 -0.08 -0.04 1.90 1.50 1faqA4 ARG 164 HB3 -0.62 0.03 0.10 -0.04 1.80 1.27 1faqA4 ARG 164 HG2 -1.32 -0.08 -0.28 -0.04 1.67 -0.05 1faqA4 ARG 164 HG3 -0.36 -0.01 -0.03 -0.04 1.67 1.23 1faqA4 ARG 164 HD2 -1.04 -0.08 -0.15 -0.04 3.22 1.90 1faqA4 ARG 164 HD3 -0.58 0.33 -0.24 -0.04 3.22 2.70 1faqA4 CYS 165 H 0.10 0.13 0.26 -0.55 8.50 8.43 1faqA4 CYS 165 HA 0.09 0.57 0.54 -0.75 4.58 5.02 1faqA4 CYS 165 HB2 -0.07 0.11 -0.02 -0.04 2.97 2.95 1faqA4 CYS 165 HB3 0.07 -0.15 0.18 -0.04 2.97 3.03 1faqA4 GLN 166 H 0.02 0.46 0.25 -0.55 8.47 8.66 1faqA4 GLN 166 HA 0.00 0.15 0.54 -0.75 4.36 4.29 1faqA4 GLN 166 HB2 -0.00 0.02 0.12 -0.04 2.15 2.24 1faqA4 GLN 166 HB3 -0.01 0.04 0.17 -0.04 2.02 2.18 1faqA4 GLN 166 HG2 -0.04 0.01 -0.02 -0.04 2.40 2.30 1faqA4 GLN 166 HG3 -0.04 0.06 0.01 -0.04 2.39 2.38 1faqA4 GLN 166 HE21 -0.01 -0.01 0.05 -0.04 6.97 6.96 1faqA4 GLN 166 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.64 1faqA4 THR 167 H 0.05 -0.20 -0.46 -0.55 8.28 7.12 1faqA4 THR 167 HA 0.03 0.30 0.90 -0.75 4.39 4.86 1faqA4 THR 167 HB 0.02 0.07 -0.10 -0.04 4.32 4.27 1faqA4 THR 167 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 1faqA4 CYS 168 H 0.07 -0.14 0.02 -0.55 8.50 7.90 1faqA4 CYS 168 HA 0.07 0.29 0.79 -0.75 4.58 4.97 1faqA4 CYS 168 HB2 0.11 0.09 0.09 -0.04 2.97 3.22 1faqA4 CYS 168 HB3 0.02 -0.06 0.06 -0.04 2.97 2.95 1faqA4 GLY 169 H 0.10 -0.06 -0.12 -0.55 8.43 7.81 1faqA4 GLY 169 HA2 0.10 0.13 0.36 -0.51 4.01 4.09 1faqA4 GLY 169 HA3 0.12 0.15 0.57 -0.51 4.01 4.35 1faqA4 TYR 170 H 0.18 0.05 0.29 -0.55 8.29 8.26 1faqA4 TYR 170 HA 0.06 0.28 0.82 -0.75 4.56 4.96 1faqA4 TYR 170 HB2 -0.19 -0.17 0.12 -0.04 3.06 2.78 1faqA4 TYR 170 HB3 -0.38 0.10 -0.07 -0.04 2.98 2.59 1faqA4 TYR 170 HD2 -0.89 0.05 -0.26 -0.04 7.15 6.01 1faqA4 TYR 170 HE2 -0.06 0.05 -0.11 -0.04 6.85 6.69 1faqA4 LYS 171 H 0.02 0.20 0.14 -0.55 8.42 8.22 1faqA4 LYS 171 HA 0.66 0.16 0.80 -0.75 4.32 5.19 1faqA4 LYS 171 HB2 -0.03 -0.05 -0.19 -0.04 1.87 1.56 1faqA4 LYS 171 HB3 0.10 -0.08 -0.07 -0.04 1.79 1.70 1faqA4 LYS 171 HG2 0.14 -0.08 0.06 -0.04 1.46 1.54 1faqA4 LYS 171 HG3 0.23 0.01 -0.40 -0.04 1.46 1.26 1faqA4 LYS 171 HD2 -0.03 -0.39 0.39 -0.04 1.69 1.61 1faqA4 LYS 171 HD3 0.01 0.21 0.18 -0.04 1.68 2.04 1faqA4 LYS 171 HE2 0.07 0.11 0.15 -0.04 2.99 3.27 1faqA4 LYS 171 HE3 -0.27 -0.10 0.20 -0.04 2.99 2.78 1faqA4 PHE 172 H 0.47 0.44 0.15 -0.55 8.34 8.85 1faqA4 PHE 172 HA -0.21 -0.01 0.96 -0.75 4.62 4.61 1faqA4 PHE 172 HB2 0.06 0.27 0.12 -0.04 3.15 3.55 1faqA4 PHE 172 HB3 0.03 0.23 -0.02 -0.04 3.06 3.26 1faqA4 PHE 172 HD2 -0.20 0.19 -0.38 -0.04 7.28 6.84 1faqA4 PHE 172 HE2 -0.43 -0.02 -0.15 -0.04 7.38 6.74 1faqA4 PHE 172 HZ 0.07 0.04 -0.09 -0.04 7.32 7.31 1faqA4 HIS 173 H -0.25 0.03 0.10 -0.55 8.41 7.75 1faqA4 HIS 173 HA 0.16 0.21 0.69 -0.75 4.63 4.93 1faqA4 HIS 173 HB2 -0.04 -0.13 0.10 -0.04 3.26 3.15 1faqA4 HIS 173 HB3 -0.01 0.02 0.21 -0.04 3.20 3.37 1faqA4 HIS 173 HD2 -0.10 0.01 -0.04 -0.04 6.97 6.78 1faqA4 HIS 173 HE1 -0.26 -0.08 0.08 -0.04 7.75 7.45 1faqA4 GLU 174 H 0.24 0.14 0.16 -0.55 8.60 8.58 1faqA4 GLU 174 HA 0.17 0.24 0.53 -0.75 4.29 4.48 1faqA4 GLU 174 HB2 0.21 -0.02 0.06 -0.04 2.09 2.30 1faqA4 GLU 174 HB3 0.14 0.06 0.07 -0.04 1.99 2.22 1faqA4 GLU 174 HG2 0.18 0.07 0.02 -0.04 2.34 2.57 1faqA4 GLU 174 HG3 0.25 -0.03 -0.03 -0.04 2.34 2.49 1faqA4 HIS 175 H 0.29 -0.03 -0.11 -0.55 8.41 8.02 1faqA4 HIS 175 HA -0.00 0.12 0.36 -0.75 4.63 4.36 1faqA4 HIS 175 HB2 0.03 -0.12 -0.04 -0.04 3.26 3.09 1faqA4 HIS 175 HB3 -0.03 0.07 -0.02 -0.04 3.20 3.18 1faqA4 HIS 175 HD2 -0.04 0.05 0.01 -0.04 6.97 6.94 1faqA4 HIS 175 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.69 1faqA4 CYS 176 H 0.08 0.15 -0.97 -0.55 8.50 7.22 1faqA4 CYS 176 HA -0.11 0.13 0.91 -0.75 4.58 4.76 1faqA4 CYS 176 HB2 -0.63 0.06 0.08 -0.04 2.97 2.44 1faqA4 CYS 176 HB3 -0.98 0.05 0.02 -0.04 2.97 2.02 1faqA4 SER 177 H 0.07 -0.02 0.06 -0.55 8.46 8.02 1faqA4 SER 177 HA 0.22 0.08 0.38 -0.75 4.49 4.41 1faqA4 SER 177 HB2 0.05 0.24 0.17 -0.04 3.95 4.36 1faqA4 SER 177 HB3 0.04 -0.04 -0.23 -0.04 3.93 3.67 1faqA4 THR 178 H 0.04 0.15 0.03 -0.55 8.28 7.95 1faqA4 THR 178 HA 0.06 0.28 0.79 -0.75 4.39 4.76 1faqA4 THR 178 HB 0.02 0.04 0.17 -0.04 4.32 4.52 1faqA4 THR 178 HG23 0.02 0.02 -0.09 -0.04 1.22 1.13 1faqA4 LYS 179 H 0.08 -0.16 -0.32 -0.55 8.42 7.46 1faqA4 LYS 179 HA 0.03 0.24 0.81 -0.75 4.32 4.65 1faqA4 LYS 179 HB2 -0.00 0.04 -0.08 -0.04 1.87 1.79 1faqA4 LYS 179 HB3 -0.01 -0.12 0.09 -0.04 1.79 1.71 1faqA4 LYS 179 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.42 1faqA4 LYS 179 HG3 0.01 0.01 -0.16 -0.04 1.46 1.27 1faqA4 LYS 179 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 1faqA4 LYS 179 HD3 0.01 0.08 0.13 -0.04 1.68 1.86 1faqA4 LYS 179 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 1faqA4 LYS 179 HE3 -0.01 0.00 0.02 -0.04 2.99 2.97 1faqA4 VAL 180 H 0.11 -0.20 0.01 -0.55 8.24 7.62 1faqA4 VAL 180 HA 0.14 0.05 0.35 -0.75 4.13 3.91 1faqA4 VAL 180 HB 0.46 -0.10 0.04 -0.04 2.12 2.49 1faqA4 VAL 180 HG13 0.24 -0.01 -0.02 -0.04 0.97 1.14 1faqA4 VAL 180 HG23 0.39 0.05 -0.21 -0.04 0.95 1.13 1faqA4 PRO 181 HA 0.07 0.11 0.52 -0.51 4.44 4.63 1faqA4 PRO 181 HB2 0.06 -0.02 0.02 -0.04 2.28 2.30 1faqA4 PRO 181 HB3 0.05 0.04 0.12 -0.04 2.02 2.19 1faqA4 PRO 181 HG2 0.07 -0.07 0.15 -0.04 2.03 2.15 1faqA4 PRO 181 HG3 0.05 0.05 0.13 -0.04 2.03 2.22 1faqA4 PRO 181 HD2 0.11 -0.02 0.23 -0.04 3.68 3.96 1faqA4 PRO 181 HD3 0.07 0.29 0.27 -0.04 3.65 4.24 1faqA4 THR 182 H 0.11 0.03 0.06 -0.55 8.28 7.93 1faqA4 THR 182 HA 0.07 0.04 0.33 -0.75 4.39 4.08 1faqA4 THR 182 HB 0.10 -0.04 0.16 -0.04 4.32 4.50 1faqA4 THR 182 HG23 0.09 -0.00 0.06 -0.04 1.22 1.32 1faqA4 MET 183 H 0.02 0.09 0.13 -0.55 8.47 8.16 1faqA4 MET 183 HA -0.09 0.11 0.56 -0.75 4.52 4.35 1faqA4 MET 183 HB2 -0.05 -0.04 -0.18 -0.04 2.15 1.84 1faqA4 MET 183 HB3 -0.22 0.09 0.13 -0.04 2.03 2.00 1faqA4 MET 183 HG2 -0.06 -0.07 0.14 -0.04 2.63 2.60 1faqA4 MET 183 HG3 -0.04 -0.07 0.21 -0.04 2.56 2.62 1faqA4 MET 183 HE3 0.10 -0.05 0.01 -0.04 2.10 2.12 1faqA4 CYS 184 H -1.02 0.52 0.24 -0.55 8.50 7.70 1faqA4 CYS 184 HA -0.37 -0.11 0.41 -0.75 4.58 3.76 1faqA4 CYS 184 HB2 -0.55 0.18 -0.14 -0.04 2.97 2.42 1faqA4 CYS 184 HB3 -0.19 0.17 -0.09 -0.04 2.97 2.82 1faqA4 VAL 185 H -0.05 0.03 0.16 -0.55 8.24 7.84 1faqA4 VAL 185 HA 0.01 0.02 0.34 -0.75 4.13 3.75 1faqA4 VAL 185 HB -0.00 -0.05 -0.00 -0.04 2.12 2.02 1faqA4 VAL 185 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.68 1faqA4 VAL 185 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 1faqA4 ASP 186 H 0.01 0.09 -0.18 -0.55 8.40 7.77 1faqA4 ASP 186 HA 0.07 0.08 0.36 -0.75 4.63 4.39 1faqA4 ASP 186 HB2 0.09 -0.04 0.03 -0.04 2.71 2.75 1faqA4 ASP 186 HB3 0.04 -0.15 0.10 -0.04 2.70 2.65 1faqA4 TRP 187 H 0.26 0.11 0.08 -0.55 7.97 7.87 1faqA4 TRP 187 HA 0.00 0.14 0.22 -0.75 4.62 4.22 1faqA4 TRP 187 HB2 -0.00 0.01 0.12 -0.04 3.23 3.31 1faqA4 TRP 187 HB3 0.00 -0.01 0.07 -0.04 3.23 3.25 1faqA4 TRP 187 HD1 -0.00 0.05 -0.01 -0.04 7.22 7.22 1faqA4 TRP 187 HE1 -0.00 -0.00 0.00 -0.04 10.20 10.16 1faqA4 TRP 187 HE3 0.00 -0.01 0.02 -0.04 7.59 7.56 1faqA4 TRP 187 HZ2 0.00 -0.01 0.00 -0.04 7.44 7.40 1faqA4 TRP 187 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.09 1faqA4 TRP 187 HH2 0.00 -0.01 0.00 -0.04 7.19 7.14