============================================================================= 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 -2.461 -8.630 -3.752 -99.200 -91.000 PHE 6 1.000 0.183 -4.150 2.799 -99.200 -91.000 PHE 11 1.000 5.307 4.553 -5.343 -99.200 -91.000 PHE 16 1.000 -0.456 11.504 -10.003 -99.200 -91.000 PHE 23 1.000 1.379 13.671 -3.371 -99.200 -91.000 PHE 28 1.000 4.152 0.213 4.564 -99.200 -91.000 TYR 35 0.840 -3.787 -2.069 -4.911 -99.200 -91.000 PHE 37 1.000 -2.238 0.109 -0.913 -99.200 -91.000 HIS 38 0.900 -1.895 7.875 -0.111 -99.200 -91.000 HIS 40 0.900 -6.602 8.129 4.663 -99.200 -91.000 TRP 52 1.040 -0.047 -15.823 6.227 -99.200 -91.000 TRP6 52 1.020 1.480 -17.301 5.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA11 LEU 136 HA -0.01 -0.07 0.14 -0.75 4.35 3.65 1faqA11 LEU 136 HB2 -0.00 0.02 0.00 -0.04 1.64 1.62 1faqA11 LEU 136 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.58 1faqA11 LEU 136 HG 0.01 0.02 0.04 -0.04 1.64 1.66 1faqA11 LEU 136 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1faqA11 LEU 136 HD23 0.00 -0.01 0.06 -0.04 0.89 0.90 1faqA11 THR 137 H -0.01 0.05 0.06 -0.55 8.28 7.82 1faqA11 THR 137 HA -0.01 -0.05 0.26 -0.75 4.39 3.84 1faqA11 THR 137 HB 0.01 0.06 0.18 -0.04 4.32 4.52 1faqA11 THR 137 HG23 0.00 -0.02 0.02 -0.04 1.22 1.18 1faqA11 THR 138 H -0.05 -0.03 -0.19 -0.55 8.28 7.46 1faqA11 THR 138 HA -0.15 0.18 0.47 -0.75 4.39 4.14 1faqA11 THR 138 HB -0.15 -0.01 0.05 -0.04 4.32 4.17 1faqA11 THR 138 HG23 -0.07 0.04 -0.06 -0.04 1.22 1.08 1faqA11 HIS 139 H -0.06 0.13 0.10 -0.55 8.41 8.04 1faqA11 HIS 139 HA -0.01 0.07 0.62 -0.75 4.63 4.55 1faqA11 HIS 139 HB2 -0.11 -0.04 -0.11 -0.04 3.26 2.97 1faqA11 HIS 139 HB3 -0.13 0.01 0.32 -0.04 3.20 3.36 1faqA11 HIS 139 HD2 0.03 -0.04 0.28 -0.04 6.97 7.20 1faqA11 HIS 139 HE1 0.12 0.04 -0.07 -0.04 7.75 7.79 1faqA11 ASN 140 H 0.02 0.17 0.30 -0.55 8.53 8.47 1faqA11 ASN 140 HA -0.03 0.17 0.59 -0.75 4.76 4.74 1faqA11 ASN 140 HB2 0.04 -0.00 -0.47 -0.04 2.88 2.41 1faqA11 ASN 140 HB3 0.07 -0.23 -0.04 -0.04 2.79 2.55 1faqA11 ASN 140 HD21 -0.01 0.07 -0.07 -0.04 7.03 6.99 1faqA11 ASN 140 HD22 -0.01 0.00 0.02 -0.04 7.74 7.70 1faqA11 PHE 141 H 0.13 0.20 0.01 -0.55 8.34 8.12 1faqA11 PHE 141 HA 0.02 0.04 0.47 -0.75 4.62 4.40 1faqA11 PHE 141 HB2 -0.06 -0.01 -0.22 -0.04 3.15 2.82 1faqA11 PHE 141 HB3 -0.10 0.00 0.05 -0.04 3.06 2.98 1faqA11 PHE 141 HD2 -0.09 0.03 0.08 -0.04 7.28 7.27 1faqA11 PHE 141 HE2 0.07 -0.01 0.00 -0.04 7.38 7.40 1faqA11 PHE 141 HZ 0.05 0.10 0.13 -0.04 7.32 7.56 1faqA11 ALA 142 H 0.19 0.26 0.04 -0.55 8.40 8.34 1faqA11 ALA 142 HA 0.17 0.18 0.94 -0.75 4.34 4.88 1faqA11 ALA 142 HB3 0.03 0.03 0.00 -0.04 1.41 1.44 1faqA11 ARG 143 H 0.11 0.14 0.14 -0.55 8.46 8.30 1faqA11 ARG 143 HA -1.05 0.17 0.69 -0.75 4.34 3.40 1faqA11 ARG 143 HB2 -0.53 0.06 0.06 -0.04 1.90 1.45 1faqA11 ARG 143 HB3 -0.50 -0.02 0.12 -0.04 1.80 1.37 1faqA11 ARG 143 HG2 -0.06 -0.08 0.25 -0.04 1.67 1.74 1faqA11 ARG 143 HG3 -0.13 0.01 0.06 -0.04 1.67 1.57 1faqA11 ARG 143 HD2 -0.02 0.01 0.04 -0.04 3.22 3.21 1faqA11 ARG 143 HD3 0.10 0.01 0.06 -0.04 3.22 3.35 1faqA11 LYS 144 H -0.39 0.29 0.24 -0.55 8.42 8.01 1faqA11 LYS 144 HA -0.19 0.12 0.54 -0.75 4.32 4.04 1faqA11 LYS 144 HB2 -0.22 -0.04 0.13 -0.04 1.87 1.70 1faqA11 LYS 144 HB3 -0.16 0.09 -0.18 -0.04 1.79 1.51 1faqA11 LYS 144 HG2 -0.23 0.03 -0.05 -0.04 1.46 1.17 1faqA11 LYS 144 HG3 -0.40 -0.02 -0.24 -0.04 1.46 0.76 1faqA11 LYS 144 HD2 -0.12 -0.02 -0.13 -0.04 1.69 1.38 1faqA11 LYS 144 HD3 -0.16 0.06 -0.04 -0.04 1.68 1.49 1faqA11 LYS 144 HE2 -0.22 -0.02 -0.08 -0.04 2.99 2.64 1faqA11 LYS 144 HE3 -0.24 0.04 -0.03 -0.04 2.99 2.72 1faqA11 THR 145 H -0.21 0.22 0.14 -0.55 8.28 7.87 1faqA11 THR 145 HA -0.15 0.10 0.76 -0.75 4.39 4.34 1faqA11 THR 145 HB -0.06 0.00 -0.09 -0.04 4.32 4.13 1faqA11 THR 145 HG23 -0.07 0.01 -0.13 -0.04 1.22 0.99 1faqA11 PHE 146 H 0.30 0.13 -0.00 -0.55 8.34 8.21 1faqA11 PHE 146 HA -0.03 0.12 0.79 -0.75 4.62 4.75 1faqA11 PHE 146 HB2 -0.02 0.14 0.03 -0.04 3.15 3.26 1faqA11 PHE 146 HB3 -0.02 -0.04 -0.11 -0.04 3.06 2.85 1faqA11 PHE 146 HD2 -0.03 -0.01 -0.19 -0.04 7.28 7.01 1faqA11 PHE 146 HE2 -0.06 0.05 -0.18 -0.04 7.38 7.15 1faqA11 PHE 146 HZ -0.10 -0.05 -0.11 -0.04 7.32 7.02 1faqA11 LEU 147 H 0.04 0.14 0.12 -0.55 8.37 8.12 1faqA11 LEU 147 HA 0.02 0.07 0.41 -0.75 4.35 4.09 1faqA11 LEU 147 HB2 0.00 -0.01 0.14 -0.04 1.64 1.73 1faqA11 LEU 147 HB3 0.02 0.01 -0.01 -0.04 1.64 1.62 1faqA11 LEU 147 HG -0.00 0.00 0.01 -0.04 1.64 1.61 1faqA11 LEU 147 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1faqA11 LEU 147 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 1faqA11 LYS 148 H 0.10 -0.06 -0.21 -0.55 8.42 7.69 1faqA11 LYS 148 HA 0.02 0.22 0.75 -0.75 4.32 4.56 1faqA11 LYS 148 HB2 0.06 0.04 -0.00 -0.04 1.87 1.92 1faqA11 LYS 148 HB3 0.03 -0.05 0.16 -0.04 1.79 1.89 1faqA11 LYS 148 HG2 0.03 0.06 -0.22 -0.04 1.46 1.28 1faqA11 LYS 148 HG3 0.04 -0.05 -0.05 -0.04 1.46 1.36 1faqA11 LYS 148 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 1faqA11 LYS 148 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1faqA11 LYS 148 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 1faqA11 LYS 148 HE3 0.04 0.03 -0.00 -0.04 2.99 3.01 1faqA11 LEU 149 H 0.01 0.12 0.12 -0.55 8.37 8.08 1faqA11 LEU 149 HA -0.10 0.15 0.79 -0.75 4.35 4.43 1faqA11 LEU 149 HB2 -0.02 -0.04 0.15 -0.04 1.64 1.70 1faqA11 LEU 149 HB3 -0.07 0.05 0.02 -0.04 1.64 1.60 1faqA11 LEU 149 HG -0.11 -0.01 0.03 -0.04 1.64 1.52 1faqA11 LEU 149 HD13 -0.30 0.04 0.10 -0.04 0.93 0.73 1faqA11 LEU 149 HD23 -0.10 0.03 -0.08 -0.04 0.89 0.70 1faqA11 ALA 150 H -0.27 0.20 0.23 -0.55 8.40 8.01 1faqA11 ALA 150 HA -0.08 0.26 0.83 -0.75 4.34 4.59 1faqA11 ALA 150 HB3 -0.72 0.02 0.03 -0.04 1.41 0.70 1faqA11 PHE 151 H -0.10 0.25 0.08 -0.55 8.34 8.02 1faqA11 PHE 151 HA -0.06 -0.03 0.59 -0.75 4.62 4.36 1faqA11 PHE 151 HB2 -0.03 -0.03 -0.10 -0.04 3.15 2.94 1faqA11 PHE 151 HB3 -0.01 0.10 -0.24 -0.04 3.06 2.87 1faqA11 PHE 151 HD2 0.01 -0.04 -0.54 -0.04 7.28 6.67 1faqA11 PHE 151 HE2 0.06 -0.03 -0.08 -0.04 7.38 7.28 1faqA11 PHE 151 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.27 1faqA11 CYS 152 H -0.01 0.47 -0.05 -0.55 8.50 8.36 1faqA11 CYS 152 HA -0.01 0.28 0.65 -0.75 4.58 4.74 1faqA11 CYS 152 HB2 -0.27 0.07 0.18 -0.04 2.97 2.90 1faqA11 CYS 152 HB3 0.16 -0.16 0.28 -0.04 2.97 3.22 1faqA11 ASP 153 H 0.13 0.26 0.30 -0.55 8.40 8.54 1faqA11 ASP 153 HA 0.08 0.13 0.31 -0.75 4.63 4.39 1faqA11 ASP 153 HB2 0.09 0.04 0.17 -0.04 2.71 2.96 1faqA11 ASP 153 HB3 0.17 -0.02 0.02 -0.04 2.70 2.83 1faqA11 ILE 154 H 0.14 -0.11 -0.47 -0.55 8.25 7.27 1faqA11 ILE 154 HA 0.07 0.20 0.59 -0.75 4.18 4.29 1faqA11 ILE 154 HB 0.10 -0.17 -0.02 -0.04 1.89 1.75 1faqA11 ILE 154 HG12 0.18 -0.05 -0.14 -0.04 1.49 1.43 1faqA11 ILE 154 HG13 -0.05 -0.05 -0.03 -0.04 1.21 1.04 1faqA11 ILE 154 HG23 0.00 0.00 -0.10 -0.04 0.93 0.79 1faqA11 ILE 154 HD13 -0.03 0.02 -0.10 -0.04 0.88 0.72 1faqA11 CYS 155 H 0.13 -0.03 -0.21 -0.55 8.50 7.84 1faqA11 CYS 155 HA 0.08 0.22 0.81 -0.75 4.58 4.93 1faqA11 CYS 155 HB2 0.22 -0.07 0.27 -0.04 2.97 3.35 1faqA11 CYS 155 HB3 0.08 0.03 0.11 -0.04 2.97 3.15 1faqA11 GLN 156 H 0.09 -0.09 0.24 -0.55 8.47 8.17 1faqA11 GLN 156 HA 0.06 0.09 0.29 -0.75 4.36 4.05 1faqA11 GLN 156 HB2 0.04 -0.08 -0.41 -0.04 2.15 1.66 1faqA11 GLN 156 HB3 0.05 -0.06 -0.01 -0.04 2.02 1.95 1faqA11 GLN 156 HG2 0.03 0.11 0.24 -0.04 2.40 2.75 1faqA11 GLN 156 HG3 0.03 -0.04 0.10 -0.04 2.39 2.44 1faqA11 GLN 156 HE21 0.02 0.04 0.03 -0.04 6.97 7.02 1faqA11 GLN 156 HE22 0.01 -0.04 0.03 -0.04 7.69 7.64 1faqA11 LYS 157 H 0.04 -0.13 0.23 -0.55 8.42 8.00 1faqA11 LYS 157 HA 0.25 0.28 0.95 -0.75 4.32 5.04 1faqA11 LYS 157 HB2 -0.08 -0.05 0.09 -0.04 1.87 1.79 1faqA11 LYS 157 HB3 -0.16 -0.02 0.18 -0.04 1.79 1.74 1faqA11 LYS 157 HG2 0.22 -0.01 0.06 -0.04 1.46 1.69 1faqA11 LYS 157 HG3 0.16 0.14 0.04 -0.04 1.46 1.76 1faqA11 LYS 157 HD2 0.04 -0.06 -0.12 -0.04 1.69 1.51 1faqA11 LYS 157 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.68 1faqA11 LYS 157 HE2 0.09 0.04 -0.03 -0.04 2.99 3.05 1faqA11 LYS 157 HE3 0.05 0.02 -0.07 -0.04 2.99 2.95 1faqA11 PHE 158 H 0.26 0.10 0.16 -0.55 8.34 8.30 1faqA11 PHE 158 HA -1.21 0.33 0.61 -0.75 4.62 3.60 1faqA11 PHE 158 HB2 -0.54 0.04 0.14 -0.04 3.15 2.74 1faqA11 PHE 158 HB3 -0.46 0.01 0.17 -0.04 3.06 2.74 1faqA11 PHE 158 HD2 -0.10 0.06 -0.28 -0.04 7.28 6.92 1faqA11 PHE 158 HE2 -0.02 -0.01 -0.11 -0.04 7.38 7.19 1faqA11 PHE 158 HZ -0.03 0.02 -0.06 -0.04 7.32 7.20 1faqA11 LEU 159 H -0.27 0.37 -0.25 -0.55 8.37 7.66 1faqA11 LEU 159 HA -0.17 0.11 0.78 -0.75 4.35 4.31 1faqA11 LEU 159 HB2 -0.33 -0.10 -0.34 -0.04 1.64 0.83 1faqA11 LEU 159 HB3 -0.75 -0.01 -0.11 -0.04 1.64 0.73 1faqA11 LEU 159 HG -0.35 0.01 -0.36 -0.04 1.64 0.90 1faqA11 LEU 159 HD13 0.02 -0.07 -0.22 -0.04 0.93 0.61 1faqA11 LEU 159 HD23 -0.48 0.04 -0.10 -0.04 0.89 0.31 1faqA11 LEU 160 H 0.10 0.11 -0.00 -0.55 8.37 8.04 1faqA11 LEU 160 HA 0.18 0.25 0.86 -0.75 4.35 4.89 1faqA11 LEU 160 HB2 0.16 -0.03 0.11 -0.04 1.64 1.83 1faqA11 LEU 160 HB3 0.36 0.06 -0.05 -0.04 1.64 1.97 1faqA11 LEU 160 HG 0.24 -0.07 -0.09 -0.04 1.64 1.69 1faqA11 LEU 160 HD13 0.16 0.02 -0.30 -0.04 0.93 0.76 1faqA11 LEU 160 HD23 0.26 0.01 -0.05 -0.04 0.89 1.07 1faqA11 ASN 161 H 0.10 0.15 0.11 -0.55 8.53 8.34 1faqA11 ASN 161 HA 0.02 0.02 0.49 -0.75 4.76 4.54 1faqA11 ASN 161 HB2 -0.00 -0.02 0.12 -0.04 2.88 2.94 1faqA11 ASN 161 HB3 -0.00 -0.02 0.18 -0.04 2.79 2.91 1faqA11 ASN 161 HD21 -0.05 -0.02 -0.03 -0.04 7.03 6.89 1faqA11 ASN 161 HD22 -0.10 0.02 -0.11 -0.04 7.74 7.51 1faqA11 GLY 162 H 0.01 0.16 0.27 -0.55 8.43 8.33 1faqA11 GLY 162 HA2 -0.08 0.12 0.83 -0.51 4.01 4.38 1faqA11 GLY 162 HA3 0.05 -0.06 0.37 -0.51 4.01 3.86 1faqA11 PHE 163 H 0.06 0.42 0.21 -0.55 8.34 8.47 1faqA11 PHE 163 HA -0.16 0.15 0.81 -0.75 4.62 4.67 1faqA11 PHE 163 HB2 -0.13 -0.01 -0.04 -0.04 3.15 2.93 1faqA11 PHE 163 HB3 -0.42 -0.03 -0.07 -0.04 3.06 2.50 1faqA11 PHE 163 HD2 -0.17 -0.05 -0.34 -0.04 7.28 6.68 1faqA11 PHE 163 HE2 -0.09 -0.06 -0.14 -0.04 7.38 7.05 1faqA11 PHE 163 HZ -0.07 -0.00 -0.03 -0.04 7.32 7.18 1faqA11 ARG 164 H -0.09 0.31 0.17 -0.55 8.46 8.30 1faqA11 ARG 164 HA -0.24 0.13 1.03 -0.75 4.34 4.51 1faqA11 ARG 164 HB2 -0.04 0.06 -0.09 -0.04 1.90 1.79 1faqA11 ARG 164 HB3 0.15 -0.11 0.14 -0.04 1.80 1.94 1faqA11 ARG 164 HG2 -0.42 -0.06 -0.15 -0.04 1.67 1.00 1faqA11 ARG 164 HG3 -0.22 0.01 0.08 -0.04 1.67 1.50 1faqA11 ARG 164 HD2 -1.00 -0.02 -0.18 -0.04 3.22 1.98 1faqA11 ARG 164 HD3 -0.63 0.02 -0.18 -0.04 3.22 2.38 1faqA11 CYS 165 H -0.07 0.21 0.22 -0.55 8.50 8.31 1faqA11 CYS 165 HA 0.12 0.05 0.39 -0.75 4.58 4.38 1faqA11 CYS 165 HB2 0.08 0.23 0.22 -0.04 2.97 3.46 1faqA11 CYS 165 HB3 0.06 -0.13 0.34 -0.04 2.97 3.20 1faqA11 GLN 166 H 0.04 0.15 0.10 -0.55 8.47 8.22 1faqA11 GLN 166 HA 0.00 0.16 0.53 -0.75 4.36 4.30 1faqA11 GLN 166 HB2 -0.01 0.05 0.17 -0.04 2.15 2.32 1faqA11 GLN 166 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1faqA11 GLN 166 HG2 0.02 -0.05 0.07 -0.04 2.40 2.40 1faqA11 GLN 166 HG3 0.02 0.02 -0.06 -0.04 2.39 2.32 1faqA11 GLN 166 HE21 0.00 0.02 0.06 -0.04 6.97 7.01 1faqA11 GLN 166 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 1faqA11 THR 167 H 0.05 -0.07 -0.60 -0.55 8.28 7.11 1faqA11 THR 167 HA 0.03 0.21 0.65 -0.75 4.39 4.52 1faqA11 THR 167 HB 0.14 -0.04 -0.25 -0.04 4.32 4.12 1faqA11 THR 167 HG23 0.04 0.07 -0.25 -0.04 1.22 1.04 1faqA11 CYS 168 H 0.10 -0.17 0.09 -0.55 8.50 7.96 1faqA11 CYS 168 HA 0.08 0.30 0.84 -0.75 4.58 5.04 1faqA11 CYS 168 HB2 0.16 0.05 0.07 -0.04 2.97 3.21 1faqA11 CYS 168 HB3 0.42 0.20 0.08 -0.04 2.97 3.62 1faqA11 GLY 169 H 0.03 -0.09 0.13 -0.55 8.43 7.95 1faqA11 GLY 169 HA2 0.02 0.05 0.28 -0.51 4.01 3.84 1faqA11 GLY 169 HA3 -0.01 0.20 0.74 -0.51 4.01 4.43 1faqA11 TYR 170 H 0.06 0.08 0.27 -0.55 8.29 8.15 1faqA11 TYR 170 HA -0.02 0.23 0.82 -0.75 4.56 4.83 1faqA11 TYR 170 HB2 -0.12 -0.06 0.18 -0.04 3.06 3.02 1faqA11 TYR 170 HB3 -0.42 -0.04 0.07 -0.04 2.98 2.56 1faqA11 TYR 170 HD2 0.03 -0.10 0.02 -0.04 7.15 7.05 1faqA11 TYR 170 HE2 0.16 0.02 -0.03 -0.04 6.85 6.97 1faqA11 LYS 171 H 0.22 0.21 0.11 -0.55 8.42 8.41 1faqA11 LYS 171 HA 0.02 0.14 0.82 -0.75 4.32 4.55 1faqA11 LYS 171 HB2 -0.16 -0.06 -0.04 -0.04 1.87 1.57 1faqA11 LYS 171 HB3 0.32 0.08 -0.16 -0.04 1.79 1.99 1faqA11 LYS 171 HG2 0.04 0.14 -0.03 -0.04 1.46 1.57 1faqA11 LYS 171 HG3 0.04 -0.08 0.27 -0.04 1.46 1.65 1faqA11 LYS 171 HD2 -0.04 0.27 0.13 -0.04 1.69 2.01 1faqA11 LYS 171 HD3 -0.32 -0.15 -0.06 -0.04 1.68 1.11 1faqA11 LYS 171 HE2 -0.20 -0.13 0.05 -0.04 2.99 2.67 1faqA11 LYS 171 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.90 1faqA11 PHE 172 H -0.46 0.56 0.18 -0.55 8.34 8.06 1faqA11 PHE 172 HA -0.37 0.05 0.69 -0.75 4.62 4.24 1faqA11 PHE 172 HB2 -0.08 -0.14 0.13 -0.04 3.15 3.03 1faqA11 PHE 172 HB3 -0.01 0.01 -0.03 -0.04 3.06 2.98 1faqA11 PHE 172 HD2 -0.04 0.01 -0.25 -0.04 7.28 6.96 1faqA11 PHE 172 HE2 -0.86 -0.05 -0.05 -0.04 7.38 6.38 1faqA11 PHE 172 HZ 0.09 -0.06 0.03 -0.04 7.32 7.34 1faqA11 HIS 173 H -0.21 0.05 0.11 -0.55 8.41 7.82 1faqA11 HIS 173 HA 0.13 0.22 0.70 -0.75 4.63 4.92 1faqA11 HIS 173 HB2 -0.08 -0.14 0.16 -0.04 3.26 3.16 1faqA11 HIS 173 HB3 -0.03 0.11 0.17 -0.04 3.20 3.41 1faqA11 HIS 173 HD2 -0.07 0.03 -0.03 -0.04 6.97 6.85 1faqA11 HIS 173 HE1 -0.06 -0.03 0.11 -0.04 7.75 7.72 1faqA11 GLU 174 H 0.10 0.21 0.15 -0.55 8.60 8.51 1faqA11 GLU 174 HA 0.06 0.16 0.46 -0.75 4.29 4.22 1faqA11 GLU 174 HB2 0.01 0.01 0.16 -0.04 2.09 2.24 1faqA11 GLU 174 HB3 -0.00 0.05 -0.00 -0.04 1.99 2.00 1faqA11 GLU 174 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 1faqA11 GLU 174 HG3 0.02 -0.01 0.11 -0.04 2.34 2.42 1faqA11 HIS 175 H 0.02 0.04 -0.20 -0.55 8.41 7.73 1faqA11 HIS 175 HA -0.02 0.13 0.43 -0.75 4.63 4.42 1faqA11 HIS 175 HB2 0.07 -0.10 -0.05 -0.04 3.26 3.15 1faqA11 HIS 175 HB3 -0.00 0.10 0.03 -0.04 3.20 3.29 1faqA11 HIS 175 HD2 -0.01 0.02 -0.07 -0.04 6.97 6.87 1faqA11 HIS 175 HE1 -0.05 0.04 0.01 -0.04 7.75 7.70 1faqA11 CYS 176 H -0.01 0.25 -0.89 -0.55 8.50 7.30 1faqA11 CYS 176 HA -0.30 0.18 0.78 -0.75 4.58 4.49 1faqA11 CYS 176 HB2 -0.79 0.09 -0.02 -0.04 2.97 2.21 1faqA11 CYS 176 HB3 -0.64 0.05 0.05 -0.04 2.97 2.39 1faqA11 SER 177 H -0.12 0.28 -0.14 -0.55 8.46 7.93 1faqA11 SER 177 HA 0.07 0.15 0.62 -0.75 4.49 4.58 1faqA11 SER 177 HB2 -0.04 0.02 0.13 -0.04 3.95 4.01 1faqA11 SER 177 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 1faqA11 THR 178 H -0.08 -0.02 -0.00 -0.55 8.28 7.63 1faqA11 THR 178 HA -0.04 0.23 0.82 -0.75 4.39 4.65 1faqA11 THR 178 HB -0.01 0.01 -0.04 -0.04 4.32 4.25 1faqA11 THR 178 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 1faqA11 LYS 179 H -0.12 -0.10 -0.07 -0.55 8.42 7.58 1faqA11 LYS 179 HA -0.07 0.07 0.32 -0.75 4.32 3.89 1faqA11 LYS 179 HB2 -0.14 -0.02 0.20 -0.04 1.87 1.87 1faqA11 LYS 179 HB3 -0.09 0.02 0.00 -0.04 1.79 1.68 1faqA11 LYS 179 HG2 -0.05 0.01 0.07 -0.04 1.46 1.45 1faqA11 LYS 179 HG3 -0.06 -0.08 0.07 -0.04 1.46 1.35 1faqA11 LYS 179 HD2 -0.05 0.26 0.16 -0.04 1.69 2.01 1faqA11 LYS 179 HD3 -0.05 0.00 0.06 -0.04 1.68 1.65 1faqA11 LYS 179 HE2 -0.06 -0.01 0.04 -0.04 2.99 2.92 1faqA11 LYS 179 HE3 -0.08 -0.05 0.06 -0.04 2.99 2.88 1faqA11 VAL 180 H -0.27 -0.08 -0.80 -0.55 8.24 6.54 1faqA11 VAL 180 HA -0.13 0.07 0.32 -0.75 4.13 3.63 1faqA11 VAL 180 HB -0.68 0.02 -0.02 -0.04 2.12 1.40 1faqA11 VAL 180 HG13 -0.18 -0.03 -0.21 -0.04 0.97 0.50 1faqA11 VAL 180 HG23 -0.23 0.02 -0.16 -0.04 0.95 0.54 1faqA11 PRO 181 HA 0.01 0.09 0.48 -0.51 4.44 4.51 1faqA11 PRO 181 HB2 0.07 0.03 0.02 -0.04 2.28 2.36 1faqA11 PRO 181 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 1faqA11 PRO 181 HG2 0.15 0.03 0.11 -0.04 2.03 2.28 1faqA11 PRO 181 HG3 0.10 0.04 0.09 -0.04 2.03 2.22 1faqA11 PRO 181 HD2 0.15 0.03 0.16 -0.04 3.68 3.98 1faqA11 PRO 181 HD3 0.06 0.18 0.21 -0.04 3.65 4.06 1faqA11 THR 182 H 0.02 0.18 0.17 -0.55 8.28 8.09 1faqA11 THR 182 HA 0.02 -0.03 0.34 -0.75 4.39 3.97 1faqA11 THR 182 HB 0.03 -0.06 0.12 -0.04 4.32 4.37 1faqA11 THR 182 HG23 0.05 0.01 -0.29 -0.04 1.22 0.95 1faqA11 MET 183 H -0.00 0.19 -0.95 -0.55 8.47 7.16 1faqA11 MET 183 HA -0.10 0.06 0.22 -0.75 4.52 3.96 1faqA11 MET 183 HB2 -0.04 -0.01 -0.38 -0.04 2.15 1.68 1faqA11 MET 183 HB3 -0.08 -0.06 -0.06 -0.04 2.03 1.79 1faqA11 MET 183 HG2 -0.18 -0.13 -0.02 -0.04 2.63 2.26 1faqA11 MET 183 HG3 -0.09 0.24 0.17 -0.04 2.56 2.85 1faqA11 MET 183 HE3 -0.02 -0.01 -0.11 -0.04 2.10 1.93 1faqA11 CYS 184 H -0.41 0.22 0.06 -0.55 8.50 7.83 1faqA11 CYS 184 HA 0.10 0.22 0.66 -0.75 4.58 4.81 1faqA11 CYS 184 HB2 -0.66 0.03 0.16 -0.04 2.97 2.46 1faqA11 CYS 184 HB3 -0.32 0.05 0.35 -0.04 2.97 3.01 1faqA11 VAL 185 H -0.27 0.16 -0.64 -0.55 8.24 6.94 1faqA11 VAL 185 HA -0.26 0.08 0.48 -0.75 4.13 3.67 1faqA11 VAL 185 HB -0.30 -0.00 0.01 -0.04 2.12 1.79 1faqA11 VAL 185 HG13 -0.17 -0.00 0.00 -0.04 0.97 0.77 1faqA11 VAL 185 HG23 -0.54 0.01 -0.36 -0.04 0.95 0.02 1faqA11 ASP 186 H -0.10 0.22 -0.08 -0.55 8.40 7.90 1faqA11 ASP 186 HA 0.03 0.19 0.78 -0.75 4.63 4.87 1faqA11 ASP 186 HB2 0.04 -0.05 0.14 -0.04 2.71 2.79 1faqA11 ASP 186 HB3 -0.01 0.14 0.04 -0.04 2.70 2.84 1faqA11 TRP 187 H -0.14 0.01 -0.23 -0.55 7.97 7.06 1faqA11 TRP 187 HA -0.02 0.02 0.13 -0.75 4.62 3.99 1faqA11 TRP 187 HB2 -0.02 0.10 -0.57 -0.04 3.23 2.71 1faqA11 TRP 187 HB3 -0.01 0.02 0.09 -0.04 3.23 3.28 1faqA11 TRP 187 HD1 -0.01 0.03 -0.14 -0.04 7.22 7.06 1faqA11 TRP 187 HE1 0.00 -0.00 -0.04 -0.04 10.20 10.11 1faqA11 TRP 187 HE3 -0.01 0.02 0.02 -0.04 7.59 7.57 1faqA11 TRP 187 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.39 1faqA11 TRP 187 HZ3 -0.00 0.01 0.00 -0.04 7.13 7.09 1faqA11 TRP 187 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.15