============================================================================= 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 -2.073 -6.195 -2.500 -99.200 -91.000 PHE 6 1.000 -0.481 -5.623 1.815 -99.200 -91.000 PHE 11 1.000 5.473 4.870 -4.029 -99.200 -91.000 PHE 16 1.000 0.033 9.519 -10.777 -99.200 -91.000 PHE 23 1.000 1.210 13.533 -4.288 -99.200 -91.000 PHE 28 1.000 3.909 0.821 4.763 -99.200 -91.000 TYR 35 0.840 -3.458 -1.478 -4.407 -99.200 -91.000 PHE 37 1.000 -1.812 0.967 1.539 -99.200 -91.000 HIS 38 0.900 -1.869 8.569 -0.192 -99.200 -91.000 HIS 40 0.900 -6.690 9.134 5.110 -99.200 -91.000 TRP 52 1.040 -3.774 -9.538 -18.139 -99.200 -91.000 TRP6 52 1.020 -2.747 -9.609 -20.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA1 LEU 136 HA 0.01 0.03 0.17 -0.75 4.35 3.80 1faqA1 LEU 136 HB2 0.01 0.12 -0.18 -0.04 1.64 1.55 1faqA1 LEU 136 HB3 0.02 -0.08 -0.19 -0.04 1.64 1.35 1faqA1 LEU 136 HG -0.01 -0.18 -0.22 -0.04 1.64 1.19 1faqA1 LEU 136 HD13 0.01 0.02 -0.08 -0.04 0.93 0.83 1faqA1 LEU 136 HD23 -0.01 -0.01 -0.43 -0.04 0.89 0.40 1faqA1 THR 137 H 0.01 0.22 -0.01 -0.55 8.28 7.95 1faqA1 THR 137 HA 0.01 -0.00 0.52 -0.75 4.39 4.16 1faqA1 THR 137 HB 0.00 -0.02 0.06 -0.04 4.32 4.33 1faqA1 THR 137 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 1faqA1 THR 138 H 0.02 0.08 0.01 -0.55 8.28 7.84 1faqA1 THR 138 HA 0.06 -0.07 0.38 -0.75 4.39 4.01 1faqA1 THR 138 HB 0.03 0.15 0.13 -0.04 4.32 4.59 1faqA1 THR 138 HG23 0.06 0.02 0.05 -0.04 1.22 1.31 1faqA1 HIS 139 H 0.15 0.06 0.09 -0.55 8.41 8.17 1faqA1 HIS 139 HA -0.13 0.18 0.77 -0.75 4.63 4.70 1faqA1 HIS 139 HB2 0.02 -0.09 0.06 -0.04 3.26 3.20 1faqA1 HIS 139 HB3 -0.01 -0.00 0.01 -0.04 3.20 3.16 1faqA1 HIS 139 HD2 0.26 -0.08 0.04 -0.04 6.97 7.14 1faqA1 HIS 139 HE1 -0.15 -0.15 0.07 -0.04 7.75 7.47 1faqA1 ASN 140 H -1.37 0.23 0.21 -0.55 8.53 7.05 1faqA1 ASN 140 HA -0.25 0.17 0.59 -0.75 4.76 4.52 1faqA1 ASN 140 HB2 -0.16 0.09 -0.33 -0.04 2.88 2.44 1faqA1 ASN 140 HB3 -0.23 -0.33 0.07 -0.04 2.79 2.26 1faqA1 ASN 140 HD21 -0.03 0.08 -0.07 -0.04 7.03 6.97 1faqA1 ASN 140 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.71 1faqA1 PHE 141 H 0.09 0.23 -0.01 -0.55 8.34 8.10 1faqA1 PHE 141 HA 0.07 0.11 0.44 -0.75 4.62 4.49 1faqA1 PHE 141 HB2 0.11 0.02 0.09 -0.04 3.15 3.33 1faqA1 PHE 141 HB3 0.17 0.03 -0.06 -0.04 3.06 3.16 1faqA1 PHE 141 HD2 0.17 0.03 -0.15 -0.04 7.28 7.29 1faqA1 PHE 141 HE2 0.09 0.03 -0.28 -0.04 7.38 7.18 1faqA1 PHE 141 HZ 0.22 -0.06 -0.07 -0.04 7.32 7.38 1faqA1 ALA 142 H 0.08 0.37 0.04 -0.55 8.40 8.35 1faqA1 ALA 142 HA 0.11 0.17 0.98 -0.75 4.34 4.84 1faqA1 ALA 142 HB3 -0.00 0.02 0.03 -0.04 1.41 1.41 1faqA1 ARG 143 H -0.18 0.13 0.14 -0.55 8.46 7.99 1faqA1 ARG 143 HA -1.46 0.24 0.58 -0.75 4.34 2.94 1faqA1 ARG 143 HB2 -0.66 -0.02 0.12 -0.04 1.90 1.30 1faqA1 ARG 143 HB3 -0.28 -0.03 0.16 -0.04 1.80 1.60 1faqA1 ARG 143 HG2 -0.51 0.08 -0.08 -0.04 1.67 1.12 1faqA1 ARG 143 HG3 -0.60 -0.01 -0.02 -0.04 1.67 1.00 1faqA1 ARG 143 HD2 -0.15 -0.02 -0.08 -0.04 3.22 2.93 1faqA1 ARG 143 HD3 -0.11 -0.01 -0.06 -0.04 3.22 2.99 1faqA1 LYS 144 H -0.45 0.54 0.39 -0.55 8.42 8.35 1faqA1 LYS 144 HA -0.20 0.01 0.45 -0.75 4.32 3.83 1faqA1 LYS 144 HB2 -0.10 -0.01 0.08 -0.04 1.87 1.80 1faqA1 LYS 144 HB3 -0.12 0.15 -0.12 -0.04 1.79 1.66 1faqA1 LYS 144 HG2 -0.13 0.02 -0.01 -0.04 1.46 1.30 1faqA1 LYS 144 HG3 -0.00 -0.01 -0.24 -0.04 1.46 1.17 1faqA1 LYS 144 HD2 -0.07 -0.02 -0.27 -0.04 1.69 1.29 1faqA1 LYS 144 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1faqA1 LYS 144 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.86 1faqA1 LYS 144 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.90 1faqA1 THR 145 H -0.18 0.15 0.14 -0.55 8.28 7.85 1faqA1 THR 145 HA -0.64 0.04 0.79 -0.75 4.39 3.83 1faqA1 THR 145 HB -0.17 0.13 -0.06 -0.04 4.32 4.19 1faqA1 THR 145 HG23 -0.22 -0.01 0.07 -0.04 1.22 1.02 1faqA1 PHE 146 H -0.74 0.07 0.09 -0.55 8.34 7.21 1faqA1 PHE 146 HA -0.04 0.17 0.66 -0.75 4.62 4.65 1faqA1 PHE 146 HB2 -0.04 0.12 0.03 -0.04 3.15 3.22 1faqA1 PHE 146 HB3 -0.04 0.02 0.02 -0.04 3.06 3.02 1faqA1 PHE 146 HD2 -0.06 0.08 -0.20 -0.04 7.28 7.07 1faqA1 PHE 146 HE2 -0.09 -0.04 -0.29 -0.04 7.38 6.92 1faqA1 PHE 146 HZ -0.11 -0.10 -0.12 -0.04 7.32 6.95 1faqA1 LEU 147 H 0.12 0.17 0.08 -0.55 8.37 8.19 1faqA1 LEU 147 HA 0.03 0.17 0.68 -0.75 4.35 4.47 1faqA1 LEU 147 HB2 0.02 0.01 0.19 -0.04 1.64 1.81 1faqA1 LEU 147 HB3 0.02 0.02 0.04 -0.04 1.64 1.68 1faqA1 LEU 147 HG 0.05 -0.02 -0.08 -0.04 1.64 1.55 1faqA1 LEU 147 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1faqA1 LEU 147 HD23 0.03 0.01 0.01 -0.04 0.89 0.91 1faqA1 LYS 148 H 0.11 0.16 -0.51 -0.55 8.42 7.63 1faqA1 LYS 148 HA 0.02 0.10 0.43 -0.75 4.32 4.12 1faqA1 LYS 148 HB2 0.03 -0.10 -0.29 -0.04 1.87 1.47 1faqA1 LYS 148 HB3 0.02 0.07 -0.02 -0.04 1.79 1.82 1faqA1 LYS 148 HG2 0.02 -0.03 0.20 -0.04 1.46 1.61 1faqA1 LYS 148 HG3 0.02 0.14 -0.04 -0.04 1.46 1.55 1faqA1 LYS 148 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 1faqA1 LYS 148 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1faqA1 LYS 148 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1faqA1 LYS 148 HE3 0.02 -0.04 -0.09 -0.04 2.99 2.84 1faqA1 LEU 149 H 0.00 0.13 0.11 -0.55 8.37 8.06 1faqA1 LEU 149 HA -0.08 0.02 0.51 -0.75 4.35 4.05 1faqA1 LEU 149 HB2 -0.01 -0.02 0.17 -0.04 1.64 1.74 1faqA1 LEU 149 HB3 -0.04 0.03 0.08 -0.04 1.64 1.67 1faqA1 LEU 149 HG -0.00 -0.00 0.04 -0.04 1.64 1.63 1faqA1 LEU 149 HD13 -0.54 -0.04 0.06 -0.04 0.93 0.37 1faqA1 LEU 149 HD23 -0.07 -0.00 0.03 -0.04 0.89 0.81 1faqA1 ALA 150 H -0.19 0.13 0.28 -0.55 8.40 8.08 1faqA1 ALA 150 HA -0.26 0.26 0.83 -0.75 4.34 4.41 1faqA1 ALA 150 HB3 -0.36 0.01 0.02 -0.04 1.41 1.04 1faqA1 PHE 151 H -0.09 0.28 0.09 -0.55 8.34 8.07 1faqA1 PHE 151 HA -0.00 -0.07 0.57 -0.75 4.62 4.37 1faqA1 PHE 151 HB2 -0.04 -0.00 -0.13 -0.04 3.15 2.94 1faqA1 PHE 151 HB3 0.01 0.11 -0.27 -0.04 3.06 2.87 1faqA1 PHE 151 HD2 0.04 -0.05 -0.25 -0.04 7.28 6.98 1faqA1 PHE 151 HE2 0.05 0.01 -0.09 -0.04 7.38 7.31 1faqA1 PHE 151 HZ 0.04 -0.02 -0.09 -0.04 7.32 7.21 1faqA1 CYS 152 H 0.04 0.54 -0.05 -0.55 8.50 8.48 1faqA1 CYS 152 HA -0.03 0.23 0.65 -0.75 4.58 4.67 1faqA1 CYS 152 HB2 -0.34 0.00 0.10 -0.04 2.97 2.70 1faqA1 CYS 152 HB3 0.22 -0.06 0.26 -0.04 2.97 3.35 1faqA1 ASP 153 H -0.06 0.30 0.26 -0.55 8.40 8.35 1faqA1 ASP 153 HA 0.01 0.12 0.28 -0.75 4.63 4.28 1faqA1 ASP 153 HB2 -0.15 -0.04 0.13 -0.04 2.71 2.62 1faqA1 ASP 153 HB3 -0.02 0.04 0.06 -0.04 2.70 2.75 1faqA1 ILE 154 H 0.10 -0.08 -0.43 -0.55 8.25 7.29 1faqA1 ILE 154 HA 0.08 0.18 0.58 -0.75 4.18 4.26 1faqA1 ILE 154 HB 0.18 -0.16 0.01 -0.04 1.89 1.87 1faqA1 ILE 154 HG12 0.17 -0.03 -0.09 -0.04 1.49 1.51 1faqA1 ILE 154 HG13 0.14 -0.02 0.04 -0.04 1.21 1.33 1faqA1 ILE 154 HG23 0.08 -0.01 -0.01 -0.04 0.93 0.95 1faqA1 ILE 154 HD13 0.05 0.00 -0.03 -0.04 0.88 0.86 1faqA1 CYS 155 H 0.13 -0.03 -0.21 -0.55 8.50 7.85 1faqA1 CYS 155 HA 0.03 0.21 0.80 -0.75 4.58 4.86 1faqA1 CYS 155 HB2 0.21 -0.05 0.27 -0.04 2.97 3.36 1faqA1 CYS 155 HB3 -0.01 0.03 0.13 -0.04 2.97 3.08 1faqA1 GLN 156 H 0.08 -0.03 0.23 -0.55 8.47 8.21 1faqA1 GLN 156 HA 0.04 0.09 0.29 -0.75 4.36 4.03 1faqA1 GLN 156 HB2 0.02 -0.09 -0.40 -0.04 2.15 1.64 1faqA1 GLN 156 HB3 0.04 -0.06 -0.03 -0.04 2.02 1.92 1faqA1 GLN 156 HG2 0.02 -0.10 0.09 -0.04 2.40 2.37 1faqA1 GLN 156 HG3 0.02 0.07 0.23 -0.04 2.39 2.67 1faqA1 GLN 156 HE21 0.01 0.00 0.07 -0.04 6.97 7.01 1faqA1 GLN 156 HE22 0.00 -0.10 0.05 -0.04 7.69 7.61 1faqA1 LYS 157 H 0.07 -0.08 0.22 -0.55 8.42 8.08 1faqA1 LYS 157 HA 0.22 0.26 0.94 -0.75 4.32 4.99 1faqA1 LYS 157 HB2 0.07 0.01 0.10 -0.04 1.87 2.00 1faqA1 LYS 157 HB3 0.38 -0.09 0.20 -0.04 1.79 2.23 1faqA1 LYS 157 HG2 0.15 0.04 -0.02 -0.04 1.46 1.59 1faqA1 LYS 157 HG3 0.10 0.00 -0.48 -0.04 1.46 1.04 1faqA1 LYS 157 HD2 0.12 0.00 -0.01 -0.04 1.69 1.76 1faqA1 LYS 157 HD3 0.07 0.04 -0.05 -0.04 1.68 1.70 1faqA1 LYS 157 HE2 0.02 0.02 -0.13 -0.04 2.99 2.87 1faqA1 LYS 157 HE3 -0.00 -0.07 0.02 -0.04 2.99 2.90 1faqA1 PHE 158 H 0.59 0.09 0.17 -0.55 8.34 8.64 1faqA1 PHE 158 HA -0.14 0.27 0.62 -0.75 4.62 4.62 1faqA1 PHE 158 HB2 -0.26 0.08 0.20 -0.04 3.15 3.13 1faqA1 PHE 158 HB3 0.01 -0.02 0.19 -0.04 3.06 3.20 1faqA1 PHE 158 HD2 0.04 0.09 -0.09 -0.04 7.28 7.29 1faqA1 PHE 158 HE2 0.06 -0.01 -0.15 -0.04 7.38 7.23 1faqA1 PHE 158 HZ 0.06 0.00 -0.09 -0.04 7.32 7.25 1faqA1 LEU 159 H -0.10 0.36 -0.23 -0.55 8.37 7.86 1faqA1 LEU 159 HA -0.30 0.14 0.84 -0.75 4.35 4.28 1faqA1 LEU 159 HB2 -0.17 -0.06 -0.39 -0.04 1.64 0.98 1faqA1 LEU 159 HB3 -0.03 -0.01 -0.21 -0.04 1.64 1.35 1faqA1 LEU 159 HG 0.21 0.33 -0.13 -0.04 1.64 2.01 1faqA1 LEU 159 HD13 -0.86 -0.03 -0.09 -0.04 0.93 -0.09 1faqA1 LEU 159 HD23 -0.00 0.01 -0.33 -0.04 0.89 0.53 1faqA1 LEU 160 H 0.01 0.08 0.01 -0.55 8.37 7.92 1faqA1 LEU 160 HA 0.15 0.24 0.86 -0.75 4.35 4.85 1faqA1 LEU 160 HB2 0.10 -0.07 0.14 -0.04 1.64 1.77 1faqA1 LEU 160 HB3 0.37 0.05 -0.09 -0.04 1.64 1.93 1faqA1 LEU 160 HG 0.21 -0.13 -0.03 -0.04 1.64 1.65 1faqA1 LEU 160 HD13 0.07 -0.02 -0.32 -0.04 0.93 0.62 1faqA1 LEU 160 HD23 0.18 0.01 -0.04 -0.04 0.89 1.00 1faqA1 ASN 161 H -0.10 0.13 0.11 -0.55 8.53 8.12 1faqA1 ASN 161 HA -0.58 0.03 0.43 -0.75 4.76 3.88 1faqA1 ASN 161 HB2 -0.17 -0.02 0.16 -0.04 2.88 2.81 1faqA1 ASN 161 HB3 -0.11 -0.01 0.18 -0.04 2.79 2.82 1faqA1 ASN 161 HD21 -0.10 -0.02 -0.03 -0.04 7.03 6.84 1faqA1 ASN 161 HD22 -0.15 0.01 -0.12 -0.04 7.74 7.44 1faqA1 GLY 162 H -0.45 0.17 0.24 -0.55 8.43 7.85 1faqA1 GLY 162 HA2 0.03 0.12 0.79 -0.51 4.01 4.44 1faqA1 GLY 162 HA3 0.02 0.01 0.38 -0.51 4.01 3.91 1faqA1 PHE 163 H -0.06 0.46 0.28 -0.55 8.34 8.48 1faqA1 PHE 163 HA -0.08 0.28 0.88 -0.75 4.62 4.95 1faqA1 PHE 163 HB2 -0.81 0.06 0.10 -0.04 3.15 2.47 1faqA1 PHE 163 HB3 -0.12 -0.06 -0.14 -0.04 3.06 2.70 1faqA1 PHE 163 HD2 -0.08 -0.06 -0.41 -0.04 7.28 6.70 1faqA1 PHE 163 HE2 -0.02 0.00 -0.07 -0.04 7.38 7.26 1faqA1 PHE 163 HZ -0.02 0.00 -0.03 -0.04 7.32 7.24 1faqA1 ARG 164 H 0.05 0.40 0.17 -0.55 8.46 8.52 1faqA1 ARG 164 HA 0.12 0.13 0.82 -0.75 4.34 4.65 1faqA1 ARG 164 HB2 0.01 0.16 0.01 -0.04 1.90 2.03 1faqA1 ARG 164 HB3 0.10 -0.12 0.03 -0.04 1.80 1.77 1faqA1 ARG 164 HG2 0.34 0.01 -0.09 -0.04 1.67 1.90 1faqA1 ARG 164 HG3 0.07 -0.03 0.14 -0.04 1.67 1.81 1faqA1 ARG 164 HD2 0.04 -0.07 -0.21 -0.04 3.22 2.94 1faqA1 ARG 164 HD3 0.03 0.06 -0.20 -0.04 3.22 3.06 1faqA1 CYS 165 H 0.07 0.17 0.15 -0.55 8.50 8.35 1faqA1 CYS 165 HA -0.24 0.08 0.43 -0.75 4.58 4.09 1faqA1 CYS 165 HB2 -0.78 0.28 0.28 -0.04 2.97 2.71 1faqA1 CYS 165 HB3 0.01 -0.26 0.34 -0.04 2.97 3.03 1faqA1 GLN 166 H -0.08 0.18 0.10 -0.55 8.47 8.12 1faqA1 GLN 166 HA -0.01 0.16 0.52 -0.75 4.36 4.28 1faqA1 GLN 166 HB2 -0.01 0.05 0.17 -0.04 2.15 2.32 1faqA1 GLN 166 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 1faqA1 GLN 166 HG2 -0.03 -0.08 0.05 -0.04 2.40 2.30 1faqA1 GLN 166 HG3 -0.02 0.05 -0.15 -0.04 2.39 2.23 1faqA1 GLN 166 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.87 1faqA1 GLN 166 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 1faqA1 THR 167 H -0.02 -0.18 -0.65 -0.55 8.28 6.89 1faqA1 THR 167 HA -0.00 0.27 0.87 -0.75 4.39 4.77 1faqA1 THR 167 HB 0.02 -0.08 0.03 -0.04 4.32 4.25 1faqA1 THR 167 HG23 0.01 0.04 0.00 -0.04 1.22 1.23 1faqA1 CYS 168 H 0.06 -0.16 0.09 -0.55 8.50 7.94 1faqA1 CYS 168 HA 0.06 0.26 0.81 -0.75 4.58 4.95 1faqA1 CYS 168 HB2 0.13 0.06 -0.24 -0.04 2.97 2.89 1faqA1 CYS 168 HB3 0.10 0.15 -0.10 -0.04 2.97 3.08 1faqA1 GLY 169 H 0.06 -0.05 0.10 -0.55 8.43 7.99 1faqA1 GLY 169 HA2 0.00 0.09 0.32 -0.51 4.01 3.91 1faqA1 GLY 169 HA3 0.01 0.16 0.71 -0.51 4.01 4.39 1faqA1 TYR 170 H 0.14 -0.01 0.28 -0.55 8.29 8.16 1faqA1 TYR 170 HA 0.07 0.22 0.70 -0.75 4.56 4.79 1faqA1 TYR 170 HB2 0.21 -0.04 0.15 -0.04 3.06 3.33 1faqA1 TYR 170 HB3 0.06 -0.06 0.12 -0.04 2.98 3.06 1faqA1 TYR 170 HD2 0.29 0.00 -0.06 -0.04 7.15 7.34 1faqA1 TYR 170 HE2 0.11 -0.01 -0.01 -0.04 6.85 6.90 1faqA1 LYS 171 H -0.22 0.22 0.25 -0.55 8.42 8.12 1faqA1 LYS 171 HA 0.09 0.20 0.66 -0.75 4.32 4.52 1faqA1 LYS 171 HB2 -0.45 -0.03 -0.03 -0.04 1.87 1.32 1faqA1 LYS 171 HB3 -0.32 0.14 -0.42 -0.04 1.79 1.15 1faqA1 LYS 171 HG2 -0.14 -0.12 -0.16 -0.04 1.46 1.01 1faqA1 LYS 171 HG3 -0.33 -0.16 -0.13 -0.04 1.46 0.81 1faqA1 LYS 171 HD2 -0.24 -0.11 -0.02 -0.04 1.69 1.27 1faqA1 LYS 171 HD3 -0.19 0.02 0.22 -0.04 1.68 1.69 1faqA1 LYS 171 HE2 -0.19 -0.30 0.06 -0.04 2.99 2.52 1faqA1 LYS 171 HE3 -0.20 0.11 -0.05 -0.04 2.99 2.81 1faqA1 PHE 172 H -0.00 0.34 0.21 -0.55 8.34 8.33 1faqA1 PHE 172 HA -0.10 -0.06 0.52 -0.75 4.62 4.22 1faqA1 PHE 172 HB2 0.18 -0.15 0.14 -0.04 3.15 3.28 1faqA1 PHE 172 HB3 0.27 0.14 -0.28 -0.04 3.06 3.15 1faqA1 PHE 172 HD2 0.30 -0.13 -0.34 -0.04 7.28 7.07 1faqA1 PHE 172 HE2 0.21 -0.06 -0.20 -0.04 7.38 7.29 1faqA1 PHE 172 HZ -0.04 -0.04 -0.04 -0.04 7.32 7.16 1faqA1 HIS 173 H 0.17 0.05 0.08 -0.55 8.41 8.17 1faqA1 HIS 173 HA 0.13 0.19 0.50 -0.75 4.63 4.70 1faqA1 HIS 173 HB2 0.22 -0.18 0.23 -0.04 3.26 3.48 1faqA1 HIS 173 HB3 0.13 0.11 0.18 -0.04 3.20 3.57 1faqA1 HIS 173 HD2 -0.02 0.02 0.01 -0.04 6.97 6.94 1faqA1 HIS 173 HE1 -0.04 -0.01 0.12 -0.04 7.75 7.78 1faqA1 GLU 174 H 0.31 0.14 0.16 -0.55 8.60 8.66 1faqA1 GLU 174 HA 0.18 0.26 0.76 -0.75 4.29 4.73 1faqA1 GLU 174 HB2 -0.01 0.06 0.10 -0.04 2.09 2.19 1faqA1 GLU 174 HB3 0.08 0.06 0.05 -0.04 1.99 2.14 1faqA1 GLU 174 HG2 0.09 -0.14 0.09 -0.04 2.34 2.34 1faqA1 GLU 174 HG3 -0.09 0.07 -0.04 -0.04 2.34 2.24 1faqA1 HIS 175 H 0.34 0.00 -0.02 -0.55 8.41 8.19 1faqA1 HIS 175 HA 0.05 0.17 0.49 -0.75 4.63 4.59 1faqA1 HIS 175 HB2 0.09 -0.09 0.02 -0.04 3.26 3.24 1faqA1 HIS 175 HB3 0.05 0.10 0.16 -0.04 3.20 3.46 1faqA1 HIS 175 HD2 0.01 0.05 0.04 -0.04 6.97 7.03 1faqA1 HIS 175 HE1 -0.01 0.02 0.00 -0.04 7.75 7.72 1faqA1 CYS 176 H 0.23 0.16 -1.06 -0.55 8.50 7.27 1faqA1 CYS 176 HA -0.10 0.18 0.73 -0.75 4.58 4.63 1faqA1 CYS 176 HB2 -0.42 0.06 0.09 -0.04 2.97 2.66 1faqA1 CYS 176 HB3 0.03 0.08 0.03 -0.04 2.97 3.08 1faqA1 SER 177 H -0.09 0.25 -0.10 -0.55 8.46 7.98 1faqA1 SER 177 HA -0.36 0.22 0.79 -0.75 4.49 4.38 1faqA1 SER 177 HB2 -0.05 0.04 0.04 -0.04 3.95 3.94 1faqA1 SER 177 HB3 0.02 0.04 0.12 -0.04 3.93 4.06 1faqA1 THR 178 H -0.16 -0.12 -0.14 -0.55 8.28 7.32 1faqA1 THR 178 HA -0.10 0.29 0.88 -0.75 4.39 4.70 1faqA1 THR 178 HB -0.05 -0.01 -0.02 -0.04 4.32 4.20 1faqA1 THR 178 HG23 -0.05 0.02 0.00 -0.04 1.22 1.16 1faqA1 LYS 179 H -0.12 -0.16 -0.01 -0.55 8.42 7.58 1faqA1 LYS 179 HA -0.05 0.25 0.64 -0.75 4.32 4.41 1faqA1 LYS 179 HB2 -0.03 -0.03 0.02 -0.04 1.87 1.78 1faqA1 LYS 179 HB3 -0.04 -0.02 -0.04 -0.04 1.79 1.65 1faqA1 LYS 179 HG2 -0.00 0.01 -0.05 -0.04 1.46 1.37 1faqA1 LYS 179 HG3 -0.02 0.06 0.03 -0.04 1.46 1.48 1faqA1 LYS 179 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1faqA1 LYS 179 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.58 1faqA1 LYS 179 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1faqA1 LYS 179 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1faqA1 VAL 180 H -0.22 -0.14 -0.21 -0.55 8.24 7.12 1faqA1 VAL 180 HA -0.17 0.05 0.32 -0.75 4.13 3.57 1faqA1 VAL 180 HB -0.65 0.15 0.07 -0.04 2.12 1.65 1faqA1 VAL 180 HG13 0.05 -0.03 -0.08 -0.04 0.97 0.86 1faqA1 VAL 180 HG23 -0.25 -0.08 0.04 -0.04 0.95 0.62 1faqA1 PRO 181 HA 0.62 -0.01 0.37 -0.51 4.44 4.92 1faqA1 PRO 181 HB2 -0.11 0.04 0.06 -0.04 2.28 2.23 1faqA1 PRO 181 HB3 -0.54 -0.02 -0.02 -0.04 2.02 1.40 1faqA1 PRO 181 HG2 -0.12 0.14 -0.15 -0.04 2.03 1.86 1faqA1 PRO 181 HG3 -0.22 0.20 -0.13 -0.04 2.03 1.84 1faqA1 PRO 181 HD2 -0.13 -0.02 -1.13 -0.04 3.68 2.36 1faqA1 PRO 181 HD3 -0.23 0.02 -0.31 -0.04 3.65 3.10 1faqA1 THR 182 H 0.01 0.27 0.21 -0.55 8.28 8.22 1faqA1 THR 182 HA -0.00 -0.05 0.24 -0.75 4.39 3.83 1faqA1 THR 182 HB -0.02 0.19 0.30 -0.04 4.32 4.76 1faqA1 THR 182 HG23 -0.05 0.00 -0.41 -0.04 1.22 0.72 1faqA1 MET 183 H -0.34 0.10 0.20 -0.55 8.47 7.88 1faqA1 MET 183 HA -0.16 0.06 0.42 -0.75 4.52 4.09 1faqA1 MET 183 HB2 -0.14 -0.11 0.07 -0.04 2.15 1.92 1faqA1 MET 183 HB3 -0.13 0.28 0.02 -0.04 2.03 2.15 1faqA1 MET 183 HG2 -0.39 0.09 -0.18 -0.04 2.63 2.12 1faqA1 MET 183 HG3 -0.86 -0.10 -0.06 -0.04 2.56 1.50 1faqA1 MET 183 HE3 -0.04 0.02 -0.13 -0.04 2.10 1.91 1faqA1 CYS 184 H -0.11 0.12 0.09 -0.55 8.50 8.06 1faqA1 CYS 184 HA -0.04 0.03 0.36 -0.75 4.58 4.17 1faqA1 CYS 184 HB2 -0.08 -0.01 -0.63 -0.04 2.97 2.21 1faqA1 CYS 184 HB3 -0.01 -0.08 -0.11 -0.04 2.97 2.74 1faqA1 VAL 185 H 0.00 0.02 0.10 -0.55 8.24 7.82 1faqA1 VAL 185 HA 0.05 0.17 0.53 -0.75 4.13 4.12 1faqA1 VAL 185 HB 0.04 -0.01 0.12 -0.04 2.12 2.23 1faqA1 VAL 185 HG13 0.06 -0.01 0.13 -0.04 0.97 1.11 1faqA1 VAL 185 HG23 0.09 0.02 -0.07 -0.04 0.95 0.95 1faqA1 ASP 186 H 0.06 0.33 0.31 -0.55 8.40 8.55 1faqA1 ASP 186 HA 0.12 0.14 0.93 -0.75 4.63 5.06 1faqA1 ASP 186 HB2 0.06 0.00 0.07 -0.04 2.71 2.80 1faqA1 ASP 186 HB3 0.08 -0.07 0.03 -0.04 2.70 2.70 1faqA1 TRP 187 H 0.23 0.16 0.06 -0.55 7.97 7.88 1faqA1 TRP 187 HA 0.01 0.26 0.74 -0.75 4.62 4.87 1faqA1 TRP 187 HB2 0.01 -0.00 -0.04 -0.04 3.23 3.15 1faqA1 TRP 187 HB3 0.00 0.00 0.07 -0.04 3.23 3.27 1faqA1 TRP 187 HD1 0.00 0.01 -0.08 -0.04 7.22 7.11 1faqA1 TRP 187 HE1 0.00 -0.00 -0.00 -0.04 10.20 10.16 1faqA1 TRP 187 HE3 0.00 -0.01 0.03 -0.04 7.59 7.57 1faqA1 TRP 187 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 1faqA1 TRP 187 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.09 1faqA1 TRP 187 HH2 0.00 -0.01 0.01 -0.04 7.19 7.14