============================================================================= 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 -1.967 -6.993 -1.687 -99.200 -91.000 PHE 6 1.000 -0.226 -4.483 1.848 -99.200 -91.000 PHE 11 1.000 5.548 5.634 -4.957 -99.200 -91.000 PHE 16 1.000 -1.276 11.031 -9.489 -99.200 -91.000 PHE 23 1.000 0.306 13.479 -2.892 -99.200 -91.000 PHE 28 1.000 4.386 1.532 4.377 -99.200 -91.000 TYR 35 0.840 -3.441 -2.229 -4.844 -99.200 -91.000 PHE 37 1.000 -1.769 0.271 0.473 -99.200 -91.000 HIS 38 0.900 -1.500 8.041 -0.198 -99.200 -91.000 HIS 40 0.900 -6.700 8.035 5.684 -99.200 -91.000 TRP 52 1.040 0.117 -6.878 -14.950 -99.200 -91.000 TRP6 52 1.020 0.363 -4.853 -16.207 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA12 LEU 136 HA 0.00 -0.07 0.12 -0.75 4.35 3.65 1faqA12 LEU 136 HB2 -0.01 0.00 0.04 -0.04 1.64 1.63 1faqA12 LEU 136 HB3 0.00 -0.03 0.15 -0.04 1.64 1.72 1faqA12 LEU 136 HG -0.01 -0.01 0.05 -0.04 1.64 1.63 1faqA12 LEU 136 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1faqA12 LEU 136 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1faqA12 THR 137 H 0.01 0.33 0.14 -0.55 8.28 8.21 1faqA12 THR 137 HA 0.04 0.06 0.83 -0.75 4.39 4.57 1faqA12 THR 137 HB 0.05 -0.01 -0.08 -0.04 4.32 4.24 1faqA12 THR 137 HG23 -0.00 -0.01 -0.21 -0.04 1.22 0.95 1faqA12 THR 138 H 0.12 0.20 0.09 -0.55 8.28 8.15 1faqA12 THR 138 HA 0.48 0.08 0.54 -0.75 4.39 4.74 1faqA12 THR 138 HB 0.10 -0.02 -0.05 -0.04 4.32 4.30 1faqA12 THR 138 HG23 0.18 -0.03 -0.10 -0.04 1.22 1.23 1faqA12 HIS 139 H -0.65 0.14 -0.05 -0.55 8.41 7.30 1faqA12 HIS 139 HA -0.16 0.27 0.93 -0.75 4.63 4.91 1faqA12 HIS 139 HB2 -0.18 -0.08 0.18 -0.04 3.26 3.15 1faqA12 HIS 139 HB3 -0.09 0.01 0.09 -0.04 3.20 3.16 1faqA12 HIS 139 HD2 0.07 -0.05 -0.20 -0.04 6.97 6.75 1faqA12 HIS 139 HE1 -0.03 0.03 -0.13 -0.04 7.75 7.58 1faqA12 ASN 140 H -0.69 0.10 0.15 -0.55 8.53 7.55 1faqA12 ASN 140 HA -0.33 0.28 0.98 -0.75 4.76 4.94 1faqA12 ASN 140 HB2 -0.11 -0.04 0.04 -0.04 2.88 2.73 1faqA12 ASN 140 HB3 -0.12 -0.26 0.15 -0.04 2.79 2.52 1faqA12 ASN 140 HD21 -0.07 0.03 -0.10 -0.04 7.03 6.85 1faqA12 ASN 140 HD22 -0.04 0.05 -0.02 -0.04 7.74 7.69 1faqA12 PHE 141 H -0.15 0.29 0.03 -0.55 8.34 7.95 1faqA12 PHE 141 HA -0.02 0.13 0.67 -0.75 4.62 4.64 1faqA12 PHE 141 HB2 -0.02 0.02 0.07 -0.04 3.15 3.18 1faqA12 PHE 141 HB3 -0.04 0.04 -0.08 -0.04 3.06 2.94 1faqA12 PHE 141 HD2 -0.09 0.04 -0.09 -0.04 7.28 7.10 1faqA12 PHE 141 HE2 -0.17 0.05 -0.00 -0.04 7.38 7.22 1faqA12 PHE 141 HZ -0.37 0.13 -0.04 -0.04 7.32 7.00 1faqA12 ALA 142 H 0.17 0.29 0.01 -0.55 8.40 8.33 1faqA12 ALA 142 HA 0.17 0.16 0.93 -0.75 4.34 4.85 1faqA12 ALA 142 HB3 0.03 0.00 -0.02 -0.04 1.41 1.38 1faqA12 ARG 143 H -0.00 0.12 0.12 -0.55 8.46 8.14 1faqA12 ARG 143 HA -1.39 0.26 0.56 -0.75 4.34 3.02 1faqA12 ARG 143 HB2 -0.50 0.02 0.02 -0.04 1.90 1.40 1faqA12 ARG 143 HB3 -0.59 -0.02 0.10 -0.04 1.80 1.25 1faqA12 ARG 143 HG2 -0.08 -0.08 0.19 -0.04 1.67 1.67 1faqA12 ARG 143 HG3 -0.14 0.01 0.07 -0.04 1.67 1.57 1faqA12 ARG 143 HD2 -0.04 0.00 0.02 -0.04 3.22 3.16 1faqA12 ARG 143 HD3 0.07 0.00 0.04 -0.04 3.22 3.29 1faqA12 LYS 144 H -0.40 0.46 0.25 -0.55 8.42 8.17 1faqA12 LYS 144 HA -0.16 -0.03 0.46 -0.75 4.32 3.83 1faqA12 LYS 144 HB2 -0.06 0.03 0.02 -0.04 1.87 1.83 1faqA12 LYS 144 HB3 -0.09 0.15 -0.07 -0.04 1.79 1.75 1faqA12 LYS 144 HG2 -0.03 -0.02 -0.13 -0.04 1.46 1.23 1faqA12 LYS 144 HG3 -0.09 -0.03 0.11 -0.04 1.46 1.41 1faqA12 LYS 144 HD2 0.09 -0.13 -0.07 -0.04 1.69 1.53 1faqA12 LYS 144 HD3 0.03 0.25 -0.32 -0.04 1.68 1.60 1faqA12 LYS 144 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1faqA12 LYS 144 HE3 0.05 -0.05 -0.09 -0.04 2.99 2.86 1faqA12 THR 145 H -0.18 0.11 0.11 -0.55 8.28 7.77 1faqA12 THR 145 HA -0.67 -0.04 0.51 -0.75 4.39 3.44 1faqA12 THR 145 HB -0.29 -0.07 0.12 -0.04 4.32 4.03 1faqA12 THR 145 HG23 -0.15 0.03 -0.01 -0.04 1.22 1.05 1faqA12 PHE 146 H -1.24 0.03 -0.07 -0.55 8.34 6.52 1faqA12 PHE 146 HA -0.03 0.23 0.63 -0.75 4.62 4.70 1faqA12 PHE 146 HB2 -0.01 -0.06 -0.21 -0.04 3.15 2.83 1faqA12 PHE 146 HB3 -0.02 0.04 -0.02 -0.04 3.06 3.03 1faqA12 PHE 146 HD2 -0.03 0.05 -0.33 -0.04 7.28 6.93 1faqA12 PHE 146 HE2 -0.06 0.07 -0.32 -0.04 7.38 7.03 1faqA12 PHE 146 HZ -0.08 0.05 -0.20 -0.04 7.32 7.04 1faqA12 LEU 147 H 0.18 0.09 0.01 -0.55 8.37 8.10 1faqA12 LEU 147 HA 0.04 0.11 0.38 -0.75 4.35 4.13 1faqA12 LEU 147 HB2 0.08 -0.06 0.17 -0.04 1.64 1.79 1faqA12 LEU 147 HB3 0.05 0.04 0.03 -0.04 1.64 1.72 1faqA12 LEU 147 HG 0.03 0.05 0.03 -0.04 1.64 1.70 1faqA12 LEU 147 HD13 0.05 -0.02 0.00 -0.04 0.93 0.93 1faqA12 LEU 147 HD23 0.03 0.01 0.01 -0.04 0.89 0.89 1faqA12 LYS 148 H 0.11 0.01 -0.03 -0.55 8.42 7.95 1faqA12 LYS 148 HA 0.03 0.26 0.89 -0.75 4.32 4.75 1faqA12 LYS 148 HB2 0.07 -0.08 0.19 -0.04 1.87 2.01 1faqA12 LYS 148 HB3 0.05 0.04 0.04 -0.04 1.79 1.87 1faqA12 LYS 148 HG2 0.03 0.12 -0.19 -0.04 1.46 1.38 1faqA12 LYS 148 HG3 0.04 -0.04 -0.08 -0.04 1.46 1.34 1faqA12 LYS 148 HD2 0.04 -0.00 0.00 -0.04 1.69 1.68 1faqA12 LYS 148 HD3 0.03 0.02 -0.00 -0.04 1.68 1.68 1faqA12 LYS 148 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.92 1faqA12 LYS 148 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1faqA12 LEU 149 H 0.13 0.17 0.15 -0.55 8.37 8.27 1faqA12 LEU 149 HA 0.25 0.13 0.66 -0.75 4.35 4.64 1faqA12 LEU 149 HB2 0.07 -0.01 -0.26 -0.04 1.64 1.40 1faqA12 LEU 149 HB3 0.10 0.00 -0.00 -0.04 1.64 1.70 1faqA12 LEU 149 HG 0.09 0.05 0.21 -0.04 1.64 1.95 1faqA12 LEU 149 HD13 0.04 -0.01 0.08 -0.04 0.93 1.00 1faqA12 LEU 149 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 1faqA12 ALA 150 H 0.30 0.29 0.12 -0.55 8.40 8.56 1faqA12 ALA 150 HA 0.05 0.24 0.86 -0.75 4.34 4.74 1faqA12 ALA 150 HB3 -0.62 -0.01 0.00 -0.04 1.41 0.74 1faqA12 PHE 151 H -0.05 0.24 0.10 -0.55 8.34 8.08 1faqA12 PHE 151 HA 0.01 0.01 0.55 -0.75 4.62 4.44 1faqA12 PHE 151 HB2 -0.03 -0.04 -0.15 -0.04 3.15 2.89 1faqA12 PHE 151 HB3 -0.02 0.05 -0.22 -0.04 3.06 2.84 1faqA12 PHE 151 HD2 0.04 0.01 -0.46 -0.04 7.28 6.83 1faqA12 PHE 151 HE2 0.09 -0.02 -0.12 -0.04 7.38 7.30 1faqA12 PHE 151 HZ 0.10 -0.01 -0.03 -0.04 7.32 7.34 1faqA12 CYS 152 H 0.01 0.58 -0.04 -0.55 8.50 8.50 1faqA12 CYS 152 HA -0.01 0.30 0.76 -0.75 4.58 4.88 1faqA12 CYS 152 HB2 -0.37 0.02 0.08 -0.04 2.97 2.65 1faqA12 CYS 152 HB3 0.16 -0.03 0.22 -0.04 2.97 3.29 1faqA12 ASP 153 H 0.05 0.33 0.28 -0.55 8.40 8.52 1faqA12 ASP 153 HA 0.05 0.09 0.39 -0.75 4.63 4.41 1faqA12 ASP 153 HB2 -0.01 0.04 0.17 -0.04 2.71 2.86 1faqA12 ASP 153 HB3 0.05 0.04 0.07 -0.04 2.70 2.82 1faqA12 ILE 154 H 0.09 -0.02 -0.32 -0.55 8.25 7.45 1faqA12 ILE 154 HA 0.04 0.20 0.58 -0.75 4.18 4.25 1faqA12 ILE 154 HB 0.09 -0.17 -0.01 -0.04 1.89 1.75 1faqA12 ILE 154 HG12 0.09 -0.11 -0.00 -0.04 1.49 1.43 1faqA12 ILE 154 HG13 -0.03 -0.02 0.04 -0.04 1.21 1.15 1faqA12 ILE 154 HG23 0.00 0.01 0.02 -0.04 0.93 0.93 1faqA12 ILE 154 HD13 -0.08 0.03 0.02 -0.04 0.88 0.81 1faqA12 CYS 155 H 0.10 0.04 -0.14 -0.55 8.50 7.95 1faqA12 CYS 155 HA 0.02 0.26 0.82 -0.75 4.58 4.92 1faqA12 CYS 155 HB2 0.18 -0.02 0.11 -0.04 2.97 3.20 1faqA12 CYS 155 HB3 -0.06 0.03 0.13 -0.04 2.97 3.03 1faqA12 GLN 156 H 0.07 0.22 -0.19 -0.55 8.47 8.02 1faqA12 GLN 156 HA 0.08 0.01 0.27 -0.75 4.36 3.97 1faqA12 GLN 156 HB2 0.04 0.19 -0.07 -0.04 2.15 2.27 1faqA12 GLN 156 HB3 0.05 -0.06 0.16 -0.04 2.02 2.12 1faqA12 GLN 156 HG2 0.03 0.06 -0.07 -0.04 2.40 2.39 1faqA12 GLN 156 HG3 0.03 0.03 -0.41 -0.04 2.39 2.01 1faqA12 GLN 156 HE21 0.02 0.03 -0.07 -0.04 6.97 6.90 1faqA12 GLN 156 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 1faqA12 LYS 157 H 0.09 -0.00 -0.49 -0.55 8.42 7.46 1faqA12 LYS 157 HA 0.25 0.20 0.87 -0.75 4.32 4.89 1faqA12 LYS 157 HB2 0.13 -0.12 0.12 -0.04 1.87 1.96 1faqA12 LYS 157 HB3 0.08 0.10 -0.06 -0.04 1.79 1.87 1faqA12 LYS 157 HG2 -0.08 0.15 -0.05 -0.04 1.46 1.44 1faqA12 LYS 157 HG3 -0.14 -0.06 -0.08 -0.04 1.46 1.14 1faqA12 LYS 157 HD2 -0.92 0.03 -0.06 -0.04 1.69 0.70 1faqA12 LYS 157 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.50 1faqA12 LYS 157 HE2 -0.30 -0.04 0.02 -0.04 2.99 2.63 1faqA12 LYS 157 HE3 -0.41 -0.06 -0.01 -0.04 2.99 2.46 1faqA12 PHE 158 H 0.35 0.11 0.12 -0.55 8.34 8.36 1faqA12 PHE 158 HA -1.81 0.14 0.42 -0.75 4.62 2.62 1faqA12 PHE 158 HB2 -0.41 0.06 0.07 -0.04 3.15 2.83 1faqA12 PHE 158 HB3 -0.26 0.02 0.13 -0.04 3.06 2.90 1faqA12 PHE 158 HD2 -0.04 0.06 -0.26 -0.04 7.28 7.00 1faqA12 PHE 158 HE2 -0.01 -0.01 -0.13 -0.04 7.38 7.19 1faqA12 PHE 158 HZ -0.05 0.01 -0.08 -0.04 7.32 7.16 1faqA12 LEU 159 H -0.27 0.49 0.06 -0.55 8.37 8.11 1faqA12 LEU 159 HA -0.08 0.13 0.78 -0.75 4.35 4.43 1faqA12 LEU 159 HB2 -0.13 -0.12 -0.49 -0.04 1.64 0.85 1faqA12 LEU 159 HB3 0.09 -0.12 -0.23 -0.04 1.64 1.34 1faqA12 LEU 159 HG -0.15 0.01 -0.24 -0.04 1.64 1.23 1faqA12 LEU 159 HD13 -0.11 0.09 -0.11 -0.04 0.93 0.76 1faqA12 LEU 159 HD23 -0.22 0.00 -0.58 -0.04 0.89 0.05 1faqA12 LEU 160 H 0.22 0.12 -0.02 -0.55 8.37 8.14 1faqA12 LEU 160 HA 0.10 0.24 0.83 -0.75 4.35 4.77 1faqA12 LEU 160 HB2 0.10 -0.04 0.08 -0.04 1.64 1.74 1faqA12 LEU 160 HB3 0.36 0.06 -0.07 -0.04 1.64 1.95 1faqA12 LEU 160 HG 0.34 -0.07 -0.09 -0.04 1.64 1.77 1faqA12 LEU 160 HD13 0.19 0.01 -0.35 -0.04 0.93 0.73 1faqA12 LEU 160 HD23 0.27 0.02 -0.07 -0.04 0.89 1.07 1faqA12 ASN 161 H -0.13 0.16 0.07 -0.55 8.53 8.08 1faqA12 ASN 161 HA -0.51 -0.05 0.32 -0.75 4.76 3.76 1faqA12 ASN 161 HB2 -0.19 0.04 0.02 -0.04 2.88 2.71 1faqA12 ASN 161 HB3 -0.21 0.03 0.14 -0.04 2.79 2.71 1faqA12 ASN 161 HD21 -0.08 0.01 0.11 -0.04 7.03 7.03 1faqA12 ASN 161 HD22 -0.02 0.03 0.05 -0.04 7.74 7.75 1faqA12 GLY 162 H -0.16 0.14 0.08 -0.55 8.43 7.95 1faqA12 GLY 162 HA2 0.01 0.16 0.78 -0.51 4.01 4.45 1faqA12 GLY 162 HA3 0.11 -0.06 0.29 -0.51 4.01 3.84 1faqA12 PHE 163 H 0.06 0.33 0.16 -0.55 8.34 8.35 1faqA12 PHE 163 HA -0.07 0.25 0.84 -0.75 4.62 4.88 1faqA12 PHE 163 HB2 -0.56 0.14 0.09 -0.04 3.15 2.78 1faqA12 PHE 163 HB3 -0.23 -0.09 -0.15 -0.04 3.06 2.56 1faqA12 PHE 163 HD2 -0.05 -0.09 -0.44 -0.04 7.28 6.65 1faqA12 PHE 163 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.22 1faqA12 PHE 163 HZ -0.01 0.00 -0.05 -0.04 7.32 7.22 1faqA12 ARG 164 H 0.02 0.38 0.19 -0.55 8.46 8.50 1faqA12 ARG 164 HA 0.00 0.19 0.95 -0.75 4.34 4.73 1faqA12 ARG 164 HB2 0.07 0.00 0.07 -0.04 1.90 2.01 1faqA12 ARG 164 HB3 0.01 0.08 0.01 -0.04 1.80 1.86 1faqA12 ARG 164 HG2 -0.03 -0.12 -0.07 -0.04 1.67 1.42 1faqA12 ARG 164 HG3 0.32 0.02 -0.13 -0.04 1.67 1.84 1faqA12 ARG 164 HD2 -0.21 0.23 -0.12 -0.04 3.22 3.08 1faqA12 ARG 164 HD3 -0.83 -0.14 -0.09 -0.04 3.22 2.12 1faqA12 CYS 165 H 0.18 0.18 0.22 -0.55 8.50 8.53 1faqA12 CYS 165 HA 0.02 0.26 0.63 -0.75 4.58 4.74 1faqA12 CYS 165 HB2 0.11 0.20 0.25 -0.04 2.97 3.49 1faqA12 CYS 165 HB3 0.25 -0.25 0.32 -0.04 2.97 3.25 1faqA12 GLN 166 H 0.00 0.20 0.19 -0.55 8.47 8.31 1faqA12 GLN 166 HA 0.02 0.19 0.57 -0.75 4.36 4.38 1faqA12 GLN 166 HB2 0.01 -0.03 0.12 -0.04 2.15 2.21 1faqA12 GLN 166 HB3 0.01 0.04 0.17 -0.04 2.02 2.19 1faqA12 GLN 166 HG2 0.02 0.02 -0.02 -0.04 2.40 2.38 1faqA12 GLN 166 HG3 0.02 0.07 -0.01 -0.04 2.39 2.43 1faqA12 GLN 166 HE21 0.01 -0.01 0.05 -0.04 6.97 6.99 1faqA12 GLN 166 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1faqA12 THR 167 H 0.04 -0.16 -0.39 -0.55 8.28 7.23 1faqA12 THR 167 HA 0.03 0.31 0.93 -0.75 4.39 4.91 1faqA12 THR 167 HB 0.05 -0.00 -0.03 -0.04 4.32 4.30 1faqA12 THR 167 HG23 0.02 0.03 -0.01 -0.04 1.22 1.22 1faqA12 CYS 168 H 0.10 -0.16 0.07 -0.55 8.50 7.96 1faqA12 CYS 168 HA 0.01 0.24 0.87 -0.75 4.58 4.96 1faqA12 CYS 168 HB2 0.06 0.22 0.03 -0.04 2.97 3.25 1faqA12 CYS 168 HB3 0.09 -0.25 0.03 -0.04 2.97 2.80 1faqA12 GLY 169 H 0.05 -0.08 0.02 -0.55 8.43 7.87 1faqA12 GLY 169 HA2 -0.04 0.13 0.36 -0.51 4.01 3.95 1faqA12 GLY 169 HA3 -0.17 0.13 0.63 -0.51 4.01 4.09 1faqA12 TYR 170 H 0.17 0.01 0.29 -0.55 8.29 8.21 1faqA12 TYR 170 HA 0.03 0.27 0.79 -0.75 4.56 4.90 1faqA12 TYR 170 HB2 0.25 -0.12 0.12 -0.04 3.06 3.27 1faqA12 TYR 170 HB3 0.30 -0.00 0.04 -0.04 2.98 3.28 1faqA12 TYR 170 HD2 0.31 -0.09 -0.07 -0.04 7.15 7.26 1faqA12 TYR 170 HE2 0.07 0.03 -0.04 -0.04 6.85 6.87 1faqA12 LYS 171 H 0.23 0.23 0.17 -0.55 8.42 8.50 1faqA12 LYS 171 HA -0.07 0.17 0.81 -0.75 4.32 4.48 1faqA12 LYS 171 HB2 -0.36 -0.08 -0.05 -0.04 1.87 1.33 1faqA12 LYS 171 HB3 -0.31 0.08 -0.16 -0.04 1.79 1.36 1faqA12 LYS 171 HG2 -0.10 -0.07 0.27 -0.04 1.46 1.51 1faqA12 LYS 171 HG3 -0.11 0.17 0.14 -0.04 1.46 1.62 1faqA12 LYS 171 HD2 -0.14 -0.00 0.12 -0.04 1.69 1.63 1faqA12 LYS 171 HD3 -0.28 -0.03 -0.03 -0.04 1.68 1.30 1faqA12 LYS 171 HE2 -0.26 -0.03 0.08 -0.04 2.99 2.74 1faqA12 LYS 171 HE3 -0.20 -0.00 0.09 -0.04 2.99 2.84 1faqA12 PHE 172 H -0.24 0.54 0.23 -0.55 8.34 8.32 1faqA12 PHE 172 HA -0.29 -0.05 0.51 -0.75 4.62 4.04 1faqA12 PHE 172 HB2 -0.02 -0.11 0.08 -0.04 3.15 3.06 1faqA12 PHE 172 HB3 0.10 0.12 -0.27 -0.04 3.06 2.96 1faqA12 PHE 172 HD2 0.04 -0.08 -0.40 -0.04 7.28 6.80 1faqA12 PHE 172 HE2 -0.32 -0.10 -0.19 -0.04 7.38 6.72 1faqA12 PHE 172 HZ -1.56 -0.07 -0.02 -0.04 7.32 5.63 1faqA12 HIS 173 H -0.16 0.07 0.05 -0.55 8.41 7.82 1faqA12 HIS 173 HA 0.15 0.14 0.50 -0.75 4.63 4.67 1faqA12 HIS 173 HB2 0.12 -0.15 0.20 -0.04 3.26 3.39 1faqA12 HIS 173 HB3 0.09 0.10 0.14 -0.04 3.20 3.49 1faqA12 HIS 173 HD2 -0.03 -0.00 -0.04 -0.04 6.97 6.85 1faqA12 HIS 173 HE1 -0.17 0.03 0.05 -0.04 7.75 7.62 1faqA12 GLU 174 H 0.27 0.16 0.13 -0.55 8.60 8.61 1faqA12 GLU 174 HA 0.03 0.22 0.71 -0.75 4.29 4.49 1faqA12 GLU 174 HB2 0.09 0.00 0.09 -0.04 2.09 2.24 1faqA12 GLU 174 HB3 0.04 0.05 0.00 -0.04 1.99 2.04 1faqA12 GLU 174 HG2 -0.07 0.01 0.06 -0.04 2.34 2.30 1faqA12 GLU 174 HG3 -0.09 0.03 0.10 -0.04 2.34 2.33 1faqA12 HIS 175 H 0.32 0.03 -0.10 -0.55 8.41 8.12 1faqA12 HIS 175 HA -0.02 0.16 0.56 -0.75 4.63 4.57 1faqA12 HIS 175 HB2 0.04 -0.08 0.03 -0.04 3.26 3.22 1faqA12 HIS 175 HB3 -0.00 0.11 0.18 -0.04 3.20 3.44 1faqA12 HIS 175 HD2 -0.00 -0.14 -0.02 -0.04 6.97 6.76 1faqA12 HIS 175 HE1 -0.01 0.03 0.00 -0.04 7.75 7.73 1faqA12 CYS 176 H 0.02 0.14 -1.05 -0.55 8.50 7.06 1faqA12 CYS 176 HA -0.26 0.23 0.36 -0.75 4.58 4.16 1faqA12 CYS 176 HB2 -0.72 0.05 -0.01 -0.04 2.97 2.25 1faqA12 CYS 176 HB3 -0.12 0.10 -0.04 -0.04 2.97 2.86 1faqA12 SER 177 H -0.23 0.10 -0.05 -0.55 8.46 7.73 1faqA12 SER 177 HA -0.68 0.21 0.73 -0.75 4.49 4.00 1faqA12 SER 177 HB2 -0.14 0.00 0.16 -0.04 3.95 3.94 1faqA12 SER 177 HB3 -0.21 0.06 0.01 -0.04 3.93 3.75 1faqA12 THR 178 H -0.18 0.02 0.12 -0.55 8.28 7.69 1faqA12 THR 178 HA -0.09 0.29 0.71 -0.75 4.39 4.55 1faqA12 THR 178 HB -0.08 -0.01 0.08 -0.04 4.32 4.27 1faqA12 THR 178 HG23 -0.10 -0.01 0.02 -0.04 1.22 1.09 1faqA12 LYS 179 H -0.17 -0.12 -0.21 -0.55 8.42 7.36 1faqA12 LYS 179 HA -0.08 0.23 0.57 -0.75 4.32 4.28 1faqA12 LYS 179 HB2 -0.09 -0.10 -0.02 -0.04 1.87 1.62 1faqA12 LYS 179 HB3 -0.09 0.05 -0.04 -0.04 1.79 1.68 1faqA12 LYS 179 HG2 -0.05 0.07 0.07 -0.04 1.46 1.50 1faqA12 LYS 179 HG3 -0.04 -0.02 -0.01 -0.04 1.46 1.35 1faqA12 LYS 179 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.64 1faqA12 LYS 179 HD3 -0.03 0.02 0.05 -0.04 1.68 1.68 1faqA12 LYS 179 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.91 1faqA12 LYS 179 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1faqA12 VAL 180 H -0.22 0.12 -0.99 -0.55 8.24 6.60 1faqA12 VAL 180 HA -0.23 0.03 0.43 -0.75 4.13 3.59 1faqA12 VAL 180 HB -0.71 0.18 -0.10 -0.04 2.12 1.45 1faqA12 VAL 180 HG13 -0.10 0.04 -0.11 -0.04 0.97 0.75 1faqA12 VAL 180 HG23 -0.42 0.00 -0.13 -0.04 0.95 0.36 1faqA12 PRO 181 HA -0.02 0.05 0.47 -0.51 4.44 4.43 1faqA12 PRO 181 HB2 0.03 -0.00 -0.04 -0.04 2.28 2.22 1faqA12 PRO 181 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1faqA12 PRO 181 HG2 0.11 -0.01 0.06 -0.04 2.03 2.15 1faqA12 PRO 181 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1faqA12 PRO 181 HD2 -0.01 0.02 0.17 -0.04 3.68 3.82 1faqA12 PRO 181 HD3 -0.05 0.19 0.25 -0.04 3.65 4.00 1faqA12 THR 182 H -0.01 0.04 0.12 -0.55 8.28 7.89 1faqA12 THR 182 HA -0.01 -0.03 0.31 -0.75 4.39 3.91 1faqA12 THR 182 HB 0.04 0.19 0.09 -0.04 4.32 4.60 1faqA12 THR 182 HG23 0.01 0.00 0.08 -0.04 1.22 1.27 1faqA12 MET 183 H -0.07 0.17 0.12 -0.55 8.47 8.14 1faqA12 MET 183 HA -0.42 0.16 0.60 -0.75 4.52 4.10 1faqA12 MET 183 HB2 -0.09 0.00 -0.18 -0.04 2.15 1.85 1faqA12 MET 183 HB3 -0.16 0.04 0.04 -0.04 2.03 1.91 1faqA12 MET 183 HG2 -0.27 -0.19 -0.07 -0.04 2.63 2.06 1faqA12 MET 183 HG3 0.01 0.06 -0.08 -0.04 2.56 2.52 1faqA12 MET 183 HE3 0.01 0.03 0.06 -0.04 2.10 2.15 1faqA12 CYS 184 H -0.59 0.04 0.04 -0.55 8.50 7.44 1faqA12 CYS 184 HA -0.14 -0.00 0.27 -0.75 4.58 3.95 1faqA12 CYS 184 HB2 -0.09 0.01 0.13 -0.04 2.97 2.97 1faqA12 CYS 184 HB3 -0.03 0.09 -0.00 -0.04 2.97 2.98 1faqA12 VAL 185 H 0.02 0.01 0.04 -0.55 8.24 7.76 1faqA12 VAL 185 HA 0.05 -0.03 0.34 -0.75 4.13 3.74 1faqA12 VAL 185 HB -0.00 0.26 0.06 -0.04 2.12 2.39 1faqA12 VAL 185 HG13 0.03 -0.01 0.01 -0.04 0.97 0.97 1faqA12 VAL 185 HG23 0.01 -0.04 -0.13 -0.04 0.95 0.75 1faqA12 ASP 186 H 0.07 0.05 -0.08 -0.55 8.40 7.89 1faqA12 ASP 186 HA 0.09 0.01 0.43 -0.75 4.63 4.41 1faqA12 ASP 186 HB2 0.06 -0.00 0.01 -0.04 2.71 2.73 1faqA12 ASP 186 HB3 0.05 0.26 -0.04 -0.04 2.70 2.93 1faqA12 TRP 187 H 0.25 0.09 0.02 -0.55 7.97 7.78 1faqA12 TRP 187 HA -0.00 0.24 0.51 -0.75 4.62 4.62 1faqA12 TRP 187 HB2 0.00 -0.04 0.08 -0.04 3.23 3.24 1faqA12 TRP 187 HB3 -0.00 0.02 0.09 -0.04 3.23 3.29 1faqA12 TRP 187 HD1 0.01 -0.04 -0.01 -0.04 7.22 7.14 1faqA12 TRP 187 HE1 0.00 -0.00 -0.00 -0.04 10.20 10.16 1faqA12 TRP 187 HE3 -0.01 -0.01 0.04 -0.04 7.59 7.57 1faqA12 TRP 187 HZ2 -0.00 -0.01 0.01 -0.04 7.44 7.39 1faqA12 TRP 187 HZ3 -0.01 -0.01 0.02 -0.04 7.13 7.09 1faqA12 TRP 187 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.14