============================================================================= 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 -2.868 -7.341 -3.265 -99.200 -91.000 PHE 6 1.000 0.564 -4.992 2.663 -99.200 -91.000 PHE 11 1.000 5.475 5.293 -4.085 -99.200 -91.000 PHE 16 1.000 0.043 11.057 -10.235 -99.200 -91.000 PHE 23 1.000 1.135 13.731 -3.468 -99.200 -91.000 PHE 28 1.000 3.667 0.806 4.354 -99.200 -91.000 TYR 35 0.840 -3.290 -1.232 -6.337 -99.200 -91.000 PHE 37 1.000 -2.039 0.356 -0.654 -99.200 -91.000 HIS 38 0.900 -2.284 8.127 -0.164 -99.200 -91.000 HIS 40 0.900 -6.461 8.478 4.002 -99.200 -91.000 TRP 52 1.040 5.384 -17.745 0.577 -99.200 -91.000 TRP6 52 1.020 3.847 -19.247 -0.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA21 LEU 136 HA -0.04 -0.07 0.14 -0.75 4.35 3.63 1faqA21 LEU 136 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 1faqA21 LEU 136 HB3 0.01 0.04 0.11 -0.04 1.64 1.77 1faqA21 LEU 136 HG -0.01 0.01 0.01 -0.04 1.64 1.60 1faqA21 LEU 136 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.80 1faqA21 LEU 136 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 1faqA21 THR 137 H 0.02 0.06 0.02 -0.55 8.28 7.83 1faqA21 THR 137 HA 0.06 -0.14 0.26 -0.75 4.39 3.81 1faqA21 THR 137 HB 0.03 -0.04 0.01 -0.04 4.32 4.29 1faqA21 THR 137 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.09 1faqA21 THR 138 H 0.10 -0.02 -0.10 -0.55 8.28 7.71 1faqA21 THR 138 HA 0.00 0.27 0.79 -0.75 4.39 4.70 1faqA21 THR 138 HB 0.09 -0.05 0.10 -0.04 4.32 4.42 1faqA21 THR 138 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1faqA21 HIS 139 H 0.14 0.20 0.01 -0.55 8.41 8.22 1faqA21 HIS 139 HA 0.01 0.10 0.67 -0.75 4.63 4.66 1faqA21 HIS 139 HB2 -0.04 0.09 -0.19 -0.04 3.26 3.09 1faqA21 HIS 139 HB3 -0.10 -0.18 -0.08 -0.04 3.20 2.80 1faqA21 HIS 139 HD2 -0.13 0.09 -0.46 -0.04 6.97 6.43 1faqA21 HIS 139 HE1 -0.22 -0.01 -0.02 -0.04 7.75 7.47 1faqA21 ASN 140 H 0.22 0.15 0.07 -0.55 8.53 8.43 1faqA21 ASN 140 HA 0.21 0.18 0.81 -0.75 4.76 5.21 1faqA21 ASN 140 HB2 0.15 -0.16 0.08 -0.04 2.88 2.91 1faqA21 ASN 140 HB3 0.15 0.00 -0.04 -0.04 2.79 2.86 1faqA21 ASN 140 HD21 0.14 0.03 0.01 -0.04 7.03 7.17 1faqA21 ASN 140 HD22 0.14 0.02 0.02 -0.04 7.74 7.88 1faqA21 PHE 141 H 0.48 0.27 0.09 -0.55 8.34 8.63 1faqA21 PHE 141 HA 0.06 0.05 0.40 -0.75 4.62 4.37 1faqA21 PHE 141 HB2 0.05 0.03 -0.14 -0.04 3.15 3.05 1faqA21 PHE 141 HB3 -0.00 0.01 -0.35 -0.04 3.06 2.68 1faqA21 PHE 141 HD2 0.13 -0.09 0.00 -0.04 7.28 7.29 1faqA21 PHE 141 HE2 0.01 -0.04 0.05 -0.04 7.38 7.36 1faqA21 PHE 141 HZ -0.02 0.00 -0.00 -0.04 7.32 7.25 1faqA21 ALA 142 H 0.08 0.25 0.07 -0.55 8.40 8.26 1faqA21 ALA 142 HA -0.06 0.18 0.65 -0.75 4.34 4.35 1faqA21 ALA 142 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 1faqA21 ARG 143 H -0.22 0.15 0.17 -0.55 8.46 7.99 1faqA21 ARG 143 HA -1.50 0.35 1.01 -0.75 4.34 3.44 1faqA21 ARG 143 HB2 -0.61 -0.05 0.07 -0.04 1.90 1.27 1faqA21 ARG 143 HB3 -0.33 -0.02 0.14 -0.04 1.80 1.54 1faqA21 ARG 143 HG2 -0.48 0.03 -0.08 -0.04 1.67 1.10 1faqA21 ARG 143 HG3 -1.25 0.06 0.04 -0.04 1.67 0.47 1faqA21 ARG 143 HD2 0.09 -0.03 -0.01 -0.04 3.22 3.22 1faqA21 ARG 143 HD3 -0.11 -0.03 -0.01 -0.04 3.22 3.03 1faqA21 LYS 144 H -0.49 0.60 0.31 -0.55 8.42 8.28 1faqA21 LYS 144 HA -0.22 0.06 0.39 -0.75 4.32 3.79 1faqA21 LYS 144 HB2 -0.14 -0.05 0.16 -0.04 1.87 1.80 1faqA21 LYS 144 HB3 -0.15 0.18 -0.08 -0.04 1.79 1.69 1faqA21 LYS 144 HG2 -0.18 -0.10 -0.27 -0.04 1.46 0.87 1faqA21 LYS 144 HG3 -0.09 0.13 -0.19 -0.04 1.46 1.27 1faqA21 LYS 144 HD2 -0.13 -0.08 -0.54 -0.04 1.69 0.89 1faqA21 LYS 144 HD3 -0.03 0.06 -0.13 -0.04 1.68 1.53 1faqA21 LYS 144 HE2 -0.06 0.05 -0.07 -0.04 2.99 2.87 1faqA21 LYS 144 HE3 -0.04 -0.05 -0.10 -0.04 2.99 2.76 1faqA21 THR 145 H -0.20 0.18 0.14 -0.55 8.28 7.85 1faqA21 THR 145 HA -0.69 0.05 0.85 -0.75 4.39 3.85 1faqA21 THR 145 HB -0.17 0.07 0.04 -0.04 4.32 4.23 1faqA21 THR 145 HG23 -0.22 0.04 0.02 -0.04 1.22 1.01 1faqA21 PHE 146 H -0.76 0.06 -0.04 -0.55 8.34 7.04 1faqA21 PHE 146 HA -0.03 0.18 0.50 -0.75 4.62 4.52 1faqA21 PHE 146 HB2 -0.02 0.01 -0.28 -0.04 3.15 2.82 1faqA21 PHE 146 HB3 -0.02 -0.01 -0.03 -0.04 3.06 2.96 1faqA21 PHE 146 HD2 -0.04 0.09 -0.29 -0.04 7.28 7.00 1faqA21 PHE 146 HE2 -0.07 -0.03 -0.56 -0.04 7.38 6.67 1faqA21 PHE 146 HZ -0.08 -0.02 -0.11 -0.04 7.32 7.07 1faqA21 LEU 147 H 0.17 0.11 0.04 -0.55 8.37 8.15 1faqA21 LEU 147 HA 0.04 0.13 0.43 -0.75 4.35 4.20 1faqA21 LEU 147 HB2 0.05 0.02 0.10 -0.04 1.64 1.77 1faqA21 LEU 147 HB3 0.06 -0.06 0.09 -0.04 1.64 1.69 1faqA21 LEU 147 HG 0.03 0.03 -0.04 -0.04 1.64 1.62 1faqA21 LEU 147 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 1faqA21 LEU 147 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 1faqA21 LYS 148 H 0.11 -0.00 -0.18 -0.55 8.42 7.80 1faqA21 LYS 148 HA 0.05 0.19 0.62 -0.75 4.32 4.42 1faqA21 LYS 148 HB2 0.05 -0.09 0.09 -0.04 1.87 1.87 1faqA21 LYS 148 HB3 0.04 0.02 0.03 -0.04 1.79 1.84 1faqA21 LYS 148 HG2 0.03 0.15 0.08 -0.04 1.46 1.68 1faqA21 LYS 148 HG3 0.03 -0.08 -0.48 -0.04 1.46 0.90 1faqA21 LYS 148 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.61 1faqA21 LYS 148 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1faqA21 LYS 148 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 1faqA21 LYS 148 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 1faqA21 LEU 149 H 0.06 0.18 0.17 -0.55 8.37 8.23 1faqA21 LEU 149 HA 0.07 0.21 0.93 -0.75 4.35 4.81 1faqA21 LEU 149 HB2 0.03 -0.03 -0.01 -0.04 1.64 1.59 1faqA21 LEU 149 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.62 1faqA21 LEU 149 HG -0.04 0.00 0.03 -0.04 1.64 1.59 1faqA21 LEU 149 HD13 -0.15 0.05 0.18 -0.04 0.93 0.97 1faqA21 LEU 149 HD23 0.01 0.02 -0.01 -0.04 0.89 0.86 1faqA21 ALA 150 H -0.13 0.23 0.23 -0.55 8.40 8.19 1faqA21 ALA 150 HA -0.10 0.25 0.77 -0.75 4.34 4.50 1faqA21 ALA 150 HB3 -0.65 0.01 -0.06 -0.04 1.41 0.68 1faqA21 PHE 151 H -0.12 0.25 0.04 -0.55 8.34 7.96 1faqA21 PHE 151 HA -0.02 -0.04 0.49 -0.75 4.62 4.29 1faqA21 PHE 151 HB2 -0.06 -0.01 -0.10 -0.04 3.15 2.94 1faqA21 PHE 151 HB3 -0.02 0.10 -0.25 -0.04 3.06 2.86 1faqA21 PHE 151 HD2 0.03 -0.05 -0.37 -0.04 7.28 6.85 1faqA21 PHE 151 HE2 0.07 -0.03 -0.04 -0.04 7.38 7.33 1faqA21 PHE 151 HZ 0.05 -0.01 -0.01 -0.04 7.32 7.31 1faqA21 CYS 152 H -0.00 0.55 -0.05 -0.55 8.50 8.45 1faqA21 CYS 152 HA -0.03 0.22 0.57 -0.75 4.58 4.59 1faqA21 CYS 152 HB2 -0.06 0.15 0.20 -0.04 2.97 3.22 1faqA21 CYS 152 HB3 0.15 -0.21 0.29 -0.04 2.97 3.15 1faqA21 ASP 153 H 0.03 0.27 0.34 -0.55 8.40 8.49 1faqA21 ASP 153 HA 0.04 0.12 0.30 -0.75 4.63 4.33 1faqA21 ASP 153 HB2 -0.03 -0.05 0.19 -0.04 2.71 2.78 1faqA21 ASP 153 HB3 0.07 0.04 0.05 -0.04 2.70 2.82 1faqA21 ILE 154 H 0.14 -0.12 -0.49 -0.55 8.25 7.23 1faqA21 ILE 154 HA 0.09 0.20 0.63 -0.75 4.18 4.34 1faqA21 ILE 154 HB 0.12 -0.17 -0.01 -0.04 1.89 1.78 1faqA21 ILE 154 HG12 0.16 0.07 -0.14 -0.04 1.49 1.54 1faqA21 ILE 154 HG13 0.23 -0.07 -0.01 -0.04 1.21 1.32 1faqA21 ILE 154 HG23 0.03 0.02 -0.12 -0.04 0.93 0.83 1faqA21 ILE 154 HD13 -0.13 0.01 -0.03 -0.04 0.88 0.69 1faqA21 CYS 155 H 0.12 -0.05 -0.17 -0.55 8.50 7.85 1faqA21 CYS 155 HA 0.06 0.23 0.81 -0.75 4.58 4.93 1faqA21 CYS 155 HB2 0.19 -0.08 0.28 -0.04 2.97 3.32 1faqA21 CYS 155 HB3 -0.00 0.03 0.12 -0.04 2.97 3.08 1faqA21 GLN 156 H 0.09 -0.05 0.24 -0.55 8.47 8.20 1faqA21 GLN 156 HA 0.07 0.10 0.30 -0.75 4.36 4.07 1faqA21 GLN 156 HB2 0.04 -0.09 -0.41 -0.04 2.15 1.66 1faqA21 GLN 156 HB3 0.06 -0.06 -0.04 -0.04 2.02 1.94 1faqA21 GLN 156 HG2 0.04 0.13 0.27 -0.04 2.40 2.79 1faqA21 GLN 156 HG3 0.04 -0.03 0.09 -0.04 2.39 2.44 1faqA21 GLN 156 HE21 0.02 0.03 0.03 -0.04 6.97 7.01 1faqA21 GLN 156 HE22 0.02 -0.04 0.02 -0.04 7.69 7.65 1faqA21 LYS 157 H 0.08 -0.07 0.24 -0.55 8.42 8.11 1faqA21 LYS 157 HA 0.29 0.27 0.97 -0.75 4.32 5.09 1faqA21 LYS 157 HB2 0.43 -0.06 0.18 -0.04 1.87 2.38 1faqA21 LYS 157 HB3 0.17 0.05 -0.01 -0.04 1.79 1.96 1faqA21 LYS 157 HG2 -0.04 -0.12 0.11 -0.04 1.46 1.37 1faqA21 LYS 157 HG3 -0.09 0.05 -0.06 -0.04 1.46 1.32 1faqA21 LYS 157 HD2 0.12 0.04 -0.01 -0.04 1.69 1.80 1faqA21 LYS 157 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1faqA21 LYS 157 HE2 -0.19 -0.05 0.00 -0.04 2.99 2.71 1faqA21 LYS 157 HE3 0.17 0.02 -0.02 -0.04 2.99 3.12 1faqA21 PHE 158 H 0.54 0.11 0.17 -0.55 8.34 8.60 1faqA21 PHE 158 HA -0.92 0.25 0.55 -0.75 4.62 3.75 1faqA21 PHE 158 HB2 -0.46 0.05 0.16 -0.04 3.15 2.86 1faqA21 PHE 158 HB3 -0.28 0.01 0.18 -0.04 3.06 2.94 1faqA21 PHE 158 HD2 -0.02 0.04 -0.12 -0.04 7.28 7.13 1faqA21 PHE 158 HE2 0.02 -0.00 -0.13 -0.04 7.38 7.23 1faqA21 PHE 158 HZ 0.01 0.02 -0.08 -0.04 7.32 7.22 1faqA21 LEU 159 H -0.27 0.37 -0.23 -0.55 8.37 7.69 1faqA21 LEU 159 HA -0.24 0.15 0.78 -0.75 4.35 4.28 1faqA21 LEU 159 HB2 -0.28 -0.12 -0.34 -0.04 1.64 0.86 1faqA21 LEU 159 HB3 -0.40 0.02 -0.20 -0.04 1.64 1.02 1faqA21 LEU 159 HG -0.28 -0.03 -0.47 -0.04 1.64 0.83 1faqA21 LEU 159 HD13 0.20 0.05 -0.12 -0.04 0.93 1.01 1faqA21 LEU 159 HD23 -0.57 0.02 -0.09 -0.04 0.89 0.22 1faqA21 LEU 160 H 0.12 0.12 0.01 -0.55 8.37 8.07 1faqA21 LEU 160 HA 0.28 0.23 0.83 -0.75 4.35 4.94 1faqA21 LEU 160 HB2 0.15 -0.02 0.10 -0.04 1.64 1.83 1faqA21 LEU 160 HB3 0.40 0.04 -0.10 -0.04 1.64 1.94 1faqA21 LEU 160 HG 0.16 -0.04 -0.25 -0.04 1.64 1.48 1faqA21 LEU 160 HD13 0.12 0.03 -0.07 -0.04 0.93 0.97 1faqA21 LEU 160 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 1faqA21 ASN 161 H -0.04 0.14 0.09 -0.55 8.53 8.18 1faqA21 ASN 161 HA -0.61 -0.00 0.44 -0.75 4.76 3.83 1faqA21 ASN 161 HB2 -0.09 -0.02 0.19 -0.04 2.88 2.92 1faqA21 ASN 161 HB3 -0.20 0.08 -0.00 -0.04 2.79 2.62 1faqA21 ASN 161 HD21 -0.11 0.02 0.00 -0.04 7.03 6.90 1faqA21 ASN 161 HD22 -0.10 0.04 0.02 -0.04 7.74 7.66 1faqA21 GLY 162 H -0.36 0.09 0.25 -0.55 8.43 7.86 1faqA21 GLY 162 HA2 0.08 0.14 0.84 -0.51 4.01 4.56 1faqA21 GLY 162 HA3 0.21 -0.04 0.40 -0.51 4.01 4.07 1faqA21 PHE 163 H 0.27 0.35 0.25 -0.55 8.34 8.66 1faqA21 PHE 163 HA -0.05 0.36 1.11 -0.75 4.62 5.29 1faqA21 PHE 163 HB2 0.02 -0.00 0.11 -0.04 3.15 3.24 1faqA21 PHE 163 HB3 -0.07 -0.06 -0.04 -0.04 3.06 2.85 1faqA21 PHE 163 HD2 -0.13 -0.11 -0.38 -0.04 7.28 6.62 1faqA21 PHE 163 HE2 -0.09 -0.02 -0.12 -0.04 7.38 7.11 1faqA21 PHE 163 HZ -0.05 0.00 -0.06 -0.04 7.32 7.17 1faqA21 ARG 164 H 0.02 0.27 0.10 -0.55 8.46 8.31 1faqA21 ARG 164 HA -0.09 0.11 0.86 -0.75 4.34 4.47 1faqA21 ARG 164 HB2 0.09 0.14 -0.07 -0.04 1.90 2.02 1faqA21 ARG 164 HB3 0.21 -0.13 0.03 -0.04 1.80 1.87 1faqA21 ARG 164 HG2 0.32 -0.04 -0.23 -0.04 1.67 1.69 1faqA21 ARG 164 HG3 0.09 -0.06 0.02 -0.04 1.67 1.67 1faqA21 ARG 164 HD2 0.27 0.01 -0.17 -0.04 3.22 3.28 1faqA21 ARG 164 HD3 0.24 0.10 -0.26 -0.04 3.22 3.26 1faqA21 CYS 165 H 0.07 0.14 0.11 -0.55 8.50 8.27 1faqA21 CYS 165 HA 0.16 0.20 0.64 -0.75 4.58 4.82 1faqA21 CYS 165 HB2 0.20 -0.26 0.22 -0.04 2.97 3.10 1faqA21 CYS 165 HB3 0.19 -0.15 0.29 -0.04 2.97 3.26 1faqA21 GLN 166 H 0.11 0.17 0.13 -0.55 8.47 8.33 1faqA21 GLN 166 HA 0.06 0.16 0.42 -0.75 4.36 4.25 1faqA21 GLN 166 HB2 0.05 0.03 0.08 -0.04 2.15 2.27 1faqA21 GLN 166 HB3 0.06 -0.02 -0.02 -0.04 2.02 1.99 1faqA21 GLN 166 HG2 0.04 0.04 0.15 -0.04 2.40 2.58 1faqA21 GLN 166 HG3 0.04 0.03 0.03 -0.04 2.39 2.44 1faqA21 GLN 166 HE21 0.04 -0.01 -0.10 -0.04 6.97 6.85 1faqA21 GLN 166 HE22 0.03 0.01 -0.03 -0.04 7.69 7.65 1faqA21 THR 167 H 0.11 -0.15 -0.31 -0.55 8.28 7.38 1faqA21 THR 167 HA 0.05 0.31 0.87 -0.75 4.39 4.86 1faqA21 THR 167 HB 0.08 -0.06 -0.09 -0.04 4.32 4.20 1faqA21 THR 167 HG23 0.11 -0.04 -0.22 -0.04 1.22 1.03 1faqA21 CYS 168 H 0.14 -0.17 0.00 -0.55 8.50 7.93 1faqA21 CYS 168 HA 0.11 0.23 0.44 -0.75 4.58 4.61 1faqA21 CYS 168 HB2 0.32 -0.11 -0.01 -0.04 2.97 3.12 1faqA21 CYS 168 HB3 0.23 0.12 0.09 -0.04 2.97 3.37 1faqA21 GLY 169 H 0.10 0.04 -0.48 -0.55 8.43 7.55 1faqA21 GLY 169 HA2 0.04 0.07 0.24 -0.51 4.01 3.84 1faqA21 GLY 169 HA3 0.02 0.08 0.34 -0.51 4.01 3.95 1faqA21 TYR 170 H 0.16 0.01 0.03 -0.55 8.29 7.94 1faqA21 TYR 170 HA 0.00 0.28 0.85 -0.75 4.56 4.94 1faqA21 TYR 170 HB2 0.10 -0.05 -0.01 -0.04 3.06 3.07 1faqA21 TYR 170 HB3 -0.03 -0.05 0.01 -0.04 2.98 2.88 1faqA21 TYR 170 HD2 0.21 0.00 -0.03 -0.04 7.15 7.29 1faqA21 TYR 170 HE2 0.15 -0.00 0.01 -0.04 6.85 6.96 1faqA21 LYS 171 H 0.08 0.22 0.18 -0.55 8.42 8.34 1faqA21 LYS 171 HA -0.19 0.17 0.65 -0.75 4.32 4.20 1faqA21 LYS 171 HB2 -0.64 -0.05 -0.11 -0.04 1.87 1.03 1faqA21 LYS 171 HB3 -0.46 0.14 -0.23 -0.04 1.79 1.19 1faqA21 LYS 171 HG2 -0.21 -0.03 0.15 -0.04 1.46 1.33 1faqA21 LYS 171 HG3 -0.28 -0.09 -0.17 -0.04 1.46 0.88 1faqA21 LYS 171 HD2 -0.20 -0.01 0.04 -0.04 1.69 1.47 1faqA21 LYS 171 HD3 -0.49 -0.03 -0.09 -0.04 1.68 1.03 1faqA21 LYS 171 HE2 -0.21 0.04 -0.35 -0.04 2.99 2.42 1faqA21 LYS 171 HE3 -0.25 -0.09 -0.11 -0.04 2.99 2.50 1faqA21 PHE 172 H -0.25 0.46 0.23 -0.55 8.34 8.22 1faqA21 PHE 172 HA -0.35 -0.01 0.51 -0.75 4.62 4.02 1faqA21 PHE 172 HB2 -0.00 -0.11 0.14 -0.04 3.15 3.14 1faqA21 PHE 172 HB3 0.06 0.10 0.07 -0.04 3.06 3.26 1faqA21 PHE 172 HD2 0.20 0.04 -0.29 -0.04 7.28 7.19 1faqA21 PHE 172 HE2 -0.02 -0.04 -0.09 -0.04 7.38 7.18 1faqA21 PHE 172 HZ 0.05 -0.08 -0.04 -0.04 7.32 7.22 1faqA21 HIS 173 H -0.22 0.07 0.13 -0.55 8.41 7.84 1faqA21 HIS 173 HA 0.25 0.23 0.69 -0.75 4.63 5.05 1faqA21 HIS 173 HB2 0.12 -0.15 0.18 -0.04 3.26 3.37 1faqA21 HIS 173 HB3 0.09 0.11 0.18 -0.04 3.20 3.55 1faqA21 HIS 173 HD2 -0.06 0.01 -0.01 -0.04 6.97 6.87 1faqA21 HIS 173 HE1 -0.10 -0.03 0.13 -0.04 7.75 7.71 1faqA21 GLU 174 H 0.32 0.20 0.17 -0.55 8.60 8.74 1faqA21 GLU 174 HA 0.08 0.15 0.48 -0.75 4.29 4.24 1faqA21 GLU 174 HB2 0.17 -0.01 0.14 -0.04 2.09 2.34 1faqA21 GLU 174 HB3 0.03 0.09 0.10 -0.04 1.99 2.17 1faqA21 GLU 174 HG2 0.05 0.02 0.03 -0.04 2.34 2.40 1faqA21 GLU 174 HG3 0.13 -0.01 0.08 -0.04 2.34 2.50 1faqA21 HIS 175 H 0.50 -0.01 -0.24 -0.55 8.41 8.12 1faqA21 HIS 175 HA -0.00 0.16 0.42 -0.75 4.63 4.45 1faqA21 HIS 175 HB2 0.14 -0.12 -0.07 -0.04 3.26 3.17 1faqA21 HIS 175 HB3 0.03 0.11 0.04 -0.04 3.20 3.34 1faqA21 HIS 175 HD2 -0.01 0.07 0.02 -0.04 6.97 7.01 1faqA21 HIS 175 HE1 -0.03 0.02 0.01 -0.04 7.75 7.70 1faqA21 CYS 176 H 0.07 0.21 -0.82 -0.55 8.50 7.41 1faqA21 CYS 176 HA -0.25 0.23 0.72 -0.75 4.58 4.53 1faqA21 CYS 176 HB2 -0.56 0.09 -0.04 -0.04 2.97 2.41 1faqA21 CYS 176 HB3 -0.75 0.01 0.06 -0.04 2.97 2.26 1faqA21 SER 177 H -0.10 0.43 -0.21 -0.55 8.46 8.03 1faqA21 SER 177 HA -0.08 0.10 0.85 -0.75 4.49 4.61 1faqA21 SER 177 HB2 -0.04 0.04 0.20 -0.04 3.95 4.11 1faqA21 SER 177 HB3 -0.04 0.04 0.02 -0.04 3.93 3.90 1faqA21 THR 178 H -0.08 0.15 0.04 -0.55 8.28 7.84 1faqA21 THR 178 HA -0.06 0.05 0.33 -0.75 4.39 3.97 1faqA21 THR 178 HB -0.06 0.13 0.34 -0.04 4.32 4.70 1faqA21 THR 178 HG23 -0.04 0.00 -0.02 -0.04 1.22 1.13 1faqA21 LYS 179 H -0.11 0.28 -0.92 -0.55 8.42 7.12 1faqA21 LYS 179 HA -0.07 0.07 0.25 -0.75 4.32 3.82 1faqA21 LYS 179 HB2 -0.08 0.04 -0.03 -0.04 1.87 1.77 1faqA21 LYS 179 HB3 -0.14 -0.10 -0.15 -0.04 1.79 1.36 1faqA21 LYS 179 HG2 -0.05 0.01 -0.02 -0.04 1.46 1.35 1faqA21 LYS 179 HG3 -0.06 -0.00 0.01 -0.04 1.46 1.36 1faqA21 LYS 179 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.63 1faqA21 LYS 179 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 1faqA21 LYS 179 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 1faqA21 LYS 179 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1faqA21 VAL 180 H -0.19 -0.15 -0.77 -0.55 8.24 6.59 1faqA21 VAL 180 HA -0.15 0.06 0.27 -0.75 4.13 3.56 1faqA21 VAL 180 HB -0.19 -0.05 -0.02 -0.04 2.12 1.82 1faqA21 VAL 180 HG13 -0.17 -0.06 -0.07 -0.04 0.97 0.63 1faqA21 VAL 180 HG23 -0.35 -0.04 0.02 -0.04 0.95 0.53 1faqA21 PRO 181 HA -0.04 0.20 0.47 -0.51 4.44 4.56 1faqA21 PRO 181 HB2 -0.02 0.04 0.04 -0.04 2.28 2.30 1faqA21 PRO 181 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 1faqA21 PRO 181 HG2 -0.02 -0.06 0.13 -0.04 2.03 2.05 1faqA21 PRO 181 HG3 -0.02 0.09 0.10 -0.04 2.03 2.15 1faqA21 PRO 181 HD2 -0.05 -0.00 0.18 -0.04 3.68 3.76 1faqA21 PRO 181 HD3 -0.06 0.21 0.19 -0.04 3.65 3.95 1faqA21 THR 182 H -0.01 0.09 0.00 -0.55 8.28 7.82 1faqA21 THR 182 HA -0.01 0.16 0.52 -0.75 4.39 4.29 1faqA21 THR 182 HB -0.01 -0.01 0.04 -0.04 4.32 4.30 1faqA21 THR 182 HG23 0.08 -0.02 -0.17 -0.04 1.22 1.07 1faqA21 MET 183 H -0.06 -0.09 -0.82 -0.55 8.47 6.95 1faqA21 MET 183 HA -0.19 -0.12 0.19 -0.75 4.52 3.66 1faqA21 MET 183 HB2 -0.07 0.11 -0.31 -0.04 2.15 1.84 1faqA21 MET 183 HB3 -0.07 0.19 0.11 -0.04 2.03 2.22 1faqA21 MET 183 HG2 -0.13 0.01 -0.30 -0.04 2.63 2.17 1faqA21 MET 183 HG3 -0.09 -0.08 -0.04 -0.04 2.56 2.31 1faqA21 MET 183 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.02 1faqA21 CYS 184 H -0.59 0.04 -0.03 -0.55 8.50 7.37 1faqA21 CYS 184 HA -0.63 0.03 0.24 -0.75 4.58 3.47 1faqA21 CYS 184 HB2 -1.14 -0.01 0.00 -0.04 2.97 1.79 1faqA21 CYS 184 HB3 -2.50 0.01 0.03 -0.04 2.97 0.47 1faqA21 VAL 185 H -0.04 0.23 0.21 -0.55 8.24 8.08 1faqA21 VAL 185 HA 0.01 0.07 0.80 -0.75 4.13 4.25 1faqA21 VAL 185 HB -0.03 0.07 0.05 -0.04 2.12 2.17 1faqA21 VAL 185 HG13 0.02 -0.01 0.18 -0.04 0.97 1.11 1faqA21 VAL 185 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.89 1faqA21 ASP 186 H 0.18 0.12 0.05 -0.55 8.40 8.21 1faqA21 ASP 186 HA 0.18 0.19 0.55 -0.75 4.63 4.80 1faqA21 ASP 186 HB2 0.20 -0.08 0.13 -0.04 2.71 2.92 1faqA21 ASP 186 HB3 0.26 -0.22 0.23 -0.04 2.70 2.94 1faqA21 TRP 187 H 0.32 0.02 0.10 -0.55 7.97 7.87 1faqA21 TRP 187 HA 0.04 0.19 0.30 -0.75 4.62 4.40 1faqA21 TRP 187 HB2 0.04 -0.01 0.10 -0.04 3.23 3.32 1faqA21 TRP 187 HB3 0.04 -0.03 0.11 -0.04 3.23 3.30 1faqA21 TRP 187 HD1 0.03 -0.02 0.03 -0.04 7.22 7.21 1faqA21 TRP 187 HE1 0.02 -0.01 0.02 -0.04 10.20 10.19 1faqA21 TRP 187 HE3 0.02 -0.01 0.01 -0.04 7.59 7.57 1faqA21 TRP 187 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 1faqA21 TRP 187 HZ3 0.01 0.04 0.00 -0.04 7.13 7.14 1faqA21 TRP 187 HH2 0.01 -0.00 0.01 -0.04 7.19 7.17