============================================================================= 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 -2.419 -8.401 -2.940 -99.200 -91.000 PHE 6 1.000 1.368 -6.530 1.900 -99.200 -91.000 PHE 11 1.000 5.516 4.642 -4.683 -99.200 -91.000 PHE 16 1.000 -0.529 11.182 -10.026 -99.200 -91.000 PHE 23 1.000 1.419 13.707 -3.576 -99.200 -91.000 PHE 28 1.000 4.086 0.208 4.511 -99.200 -91.000 TYR 35 0.840 -4.139 -2.612 -5.891 -99.200 -91.000 PHE 37 1.000 -2.248 0.270 -0.673 -99.200 -91.000 HIS 38 0.900 -1.655 8.018 0.057 -99.200 -91.000 HIS 40 0.900 -6.377 8.068 5.354 -99.200 -91.000 TRP 52 1.040 0.594 -12.332 2.277 -99.200 -91.000 TRP6 52 1.020 -1.138 -13.944 1.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA19 LEU 136 HA -0.03 -0.01 0.12 -0.75 4.35 3.68 1faqA19 LEU 136 HB2 -0.08 -0.02 -0.02 -0.04 1.64 1.48 1faqA19 LEU 136 HB3 -0.07 -0.12 0.01 -0.04 1.64 1.42 1faqA19 LEU 136 HG -0.04 0.02 0.03 -0.04 1.64 1.61 1faqA19 LEU 136 HD13 -0.06 -0.00 -0.01 -0.04 0.93 0.82 1faqA19 LEU 136 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1faqA19 THR 137 H -0.04 0.12 -0.05 -0.55 8.28 7.75 1faqA19 THR 137 HA -0.04 0.09 0.67 -0.75 4.39 4.35 1faqA19 THR 137 HB 0.00 -0.04 0.12 -0.04 4.32 4.37 1faqA19 THR 137 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.05 1faqA19 THR 138 H -0.10 0.11 -0.10 -0.55 8.28 7.65 1faqA19 THR 138 HA -0.13 0.23 0.74 -0.75 4.39 4.48 1faqA19 THR 138 HB 0.12 0.02 0.19 -0.04 4.32 4.61 1faqA19 THR 138 HG23 -0.22 0.00 -0.07 -0.04 1.22 0.89 1faqA19 HIS 139 H 0.40 0.18 0.15 -0.55 8.41 8.60 1faqA19 HIS 139 HA 0.04 0.04 1.00 -0.75 4.63 4.96 1faqA19 HIS 139 HB2 0.51 0.02 0.14 -0.04 3.26 3.89 1faqA19 HIS 139 HB3 0.37 -0.00 0.00 -0.04 3.20 3.52 1faqA19 HIS 139 HD2 0.09 0.46 -0.36 -0.04 6.97 7.10 1faqA19 HIS 139 HE1 0.01 0.01 -0.08 -0.04 7.75 7.65 1faqA19 ASN 140 H -0.14 0.01 0.22 -0.55 8.53 8.08 1faqA19 ASN 140 HA -0.49 0.24 0.88 -0.75 4.76 4.64 1faqA19 ASN 140 HB2 -0.10 -0.05 -0.02 -0.04 2.88 2.67 1faqA19 ASN 140 HB3 -0.11 -0.15 0.07 -0.04 2.79 2.56 1faqA19 ASN 140 HD21 -0.08 -0.01 -0.11 -0.04 7.03 6.78 1faqA19 ASN 140 HD22 -0.07 0.06 -0.04 -0.04 7.74 7.65 1faqA19 PHE 141 H -0.18 0.21 0.05 -0.55 8.34 7.87 1faqA19 PHE 141 HA 0.17 0.17 0.72 -0.75 4.62 4.93 1faqA19 PHE 141 HB2 0.15 0.02 0.09 -0.04 3.15 3.36 1faqA19 PHE 141 HB3 0.20 0.02 -0.04 -0.04 3.06 3.20 1faqA19 PHE 141 HD2 0.12 0.11 -0.16 -0.04 7.28 7.31 1faqA19 PHE 141 HE2 0.08 -0.13 -0.10 -0.04 7.38 7.19 1faqA19 PHE 141 HZ 0.12 0.05 -0.15 -0.04 7.32 7.30 1faqA19 ALA 142 H 0.15 0.30 0.03 -0.55 8.40 8.33 1faqA19 ALA 142 HA 0.12 0.19 0.93 -0.75 4.34 4.82 1faqA19 ALA 142 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 1faqA19 ARG 143 H 0.03 0.17 0.02 -0.55 8.46 8.13 1faqA19 ARG 143 HA -1.02 0.20 0.49 -0.75 4.34 3.25 1faqA19 ARG 143 HB2 -0.45 -0.03 0.16 -0.04 1.90 1.54 1faqA19 ARG 143 HB3 -0.24 -0.03 0.20 -0.04 1.80 1.68 1faqA19 ARG 143 HG2 -0.45 -0.05 -0.11 -0.04 1.67 1.02 1faqA19 ARG 143 HG3 -1.71 0.24 0.10 -0.04 1.67 0.26 1faqA19 ARG 143 HD2 0.21 -0.02 0.00 -0.04 3.22 3.37 1faqA19 ARG 143 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 1faqA19 LYS 144 H -0.38 0.18 0.33 -0.55 8.42 8.00 1faqA19 LYS 144 HA -0.18 0.08 0.69 -0.75 4.32 4.16 1faqA19 LYS 144 HB2 -0.14 -0.03 0.08 -0.04 1.87 1.74 1faqA19 LYS 144 HB3 -0.16 0.05 -0.32 -0.04 1.79 1.32 1faqA19 LYS 144 HG2 -0.25 0.30 -0.25 -0.04 1.46 1.22 1faqA19 LYS 144 HG3 -0.17 -0.06 -0.05 -0.04 1.46 1.14 1faqA19 LYS 144 HD2 -0.25 -0.02 0.02 -0.04 1.69 1.39 1faqA19 LYS 144 HD3 -0.36 -0.05 0.21 -0.04 1.68 1.44 1faqA19 LYS 144 HE2 -0.99 -0.13 -0.11 -0.04 2.99 1.71 1faqA19 LYS 144 HE3 -0.80 0.05 -0.76 -0.04 2.99 1.44 1faqA19 THR 145 H -0.14 0.13 0.14 -0.55 8.28 7.86 1faqA19 THR 145 HA -0.13 -0.05 0.56 -0.75 4.39 4.02 1faqA19 THR 145 HB -0.03 0.14 0.01 -0.04 4.32 4.40 1faqA19 THR 145 HG23 0.07 0.00 0.09 -0.04 1.22 1.34 1faqA19 PHE 146 H 0.27 0.02 0.06 -0.55 8.34 8.13 1faqA19 PHE 146 HA -0.02 0.16 0.55 -0.75 4.62 4.55 1faqA19 PHE 146 HB2 -0.01 0.08 0.02 -0.04 3.15 3.20 1faqA19 PHE 146 HB3 -0.01 -0.10 0.11 -0.04 3.06 3.01 1faqA19 PHE 146 HD2 -0.02 -0.04 -0.12 -0.04 7.28 7.06 1faqA19 PHE 146 HE2 -0.06 0.13 -0.10 -0.04 7.38 7.31 1faqA19 PHE 146 HZ -0.11 -0.09 -0.09 -0.04 7.32 6.99 1faqA19 LEU 147 H 0.17 0.07 0.15 -0.55 8.37 8.21 1faqA19 LEU 147 HA 0.05 0.22 0.84 -0.75 4.35 4.70 1faqA19 LEU 147 HB2 0.03 0.01 0.05 -0.04 1.64 1.69 1faqA19 LEU 147 HB3 0.02 0.04 0.01 -0.04 1.64 1.67 1faqA19 LEU 147 HG 0.06 -0.05 0.08 -0.04 1.64 1.69 1faqA19 LEU 147 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.79 1faqA19 LEU 147 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1faqA19 LYS 148 H 0.12 -0.03 0.06 -0.55 8.42 8.02 1faqA19 LYS 148 HA 0.03 0.22 0.81 -0.75 4.32 4.62 1faqA19 LYS 148 HB2 0.05 -0.04 -0.01 -0.04 1.87 1.82 1faqA19 LYS 148 HB3 0.03 0.03 0.10 -0.04 1.79 1.91 1faqA19 LYS 148 HG2 0.03 0.13 0.03 -0.04 1.46 1.61 1faqA19 LYS 148 HG3 0.03 -0.03 -0.16 -0.04 1.46 1.26 1faqA19 LYS 148 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 1faqA19 LYS 148 HD3 0.03 -0.03 0.05 -0.04 1.68 1.69 1faqA19 LYS 148 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 1faqA19 LYS 148 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1faqA19 LEU 149 H 0.01 0.12 0.12 -0.55 8.37 8.08 1faqA19 LEU 149 HA -0.08 0.03 0.48 -0.75 4.35 4.03 1faqA19 LEU 149 HB2 0.00 -0.02 0.17 -0.04 1.64 1.76 1faqA19 LEU 149 HB3 0.06 0.03 0.07 -0.04 1.64 1.75 1faqA19 LEU 149 HG -0.03 0.00 0.04 -0.04 1.64 1.61 1faqA19 LEU 149 HD13 -0.44 -0.04 0.06 -0.04 0.93 0.47 1faqA19 LEU 149 HD23 -0.11 -0.00 0.03 -0.04 0.89 0.77 1faqA19 ALA 150 H -0.24 0.13 0.28 -0.55 8.40 8.02 1faqA19 ALA 150 HA -0.11 0.26 0.84 -0.75 4.34 4.58 1faqA19 ALA 150 HB3 -0.71 0.01 0.03 -0.04 1.41 0.71 1faqA19 PHE 151 H -0.13 0.26 0.08 -0.55 8.34 7.99 1faqA19 PHE 151 HA -0.08 -0.04 0.56 -0.75 4.62 4.31 1faqA19 PHE 151 HB2 -0.07 -0.02 -0.12 -0.04 3.15 2.91 1faqA19 PHE 151 HB3 -0.04 0.09 -0.27 -0.04 3.06 2.80 1faqA19 PHE 151 HD2 -0.00 -0.02 -0.52 -0.04 7.28 6.70 1faqA19 PHE 151 HE2 0.05 -0.03 -0.07 -0.04 7.38 7.28 1faqA19 PHE 151 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.28 1faqA19 CYS 152 H -0.05 0.53 -0.09 -0.55 8.50 8.34 1faqA19 CYS 152 HA -0.06 0.25 0.65 -0.75 4.58 4.66 1faqA19 CYS 152 HB2 -0.36 0.02 0.14 -0.04 2.97 2.73 1faqA19 CYS 152 HB3 0.13 -0.07 0.28 -0.04 2.97 3.27 1faqA19 ASP 153 H 0.02 0.32 0.30 -0.55 8.40 8.49 1faqA19 ASP 153 HA 0.02 0.11 0.29 -0.75 4.63 4.29 1faqA19 ASP 153 HB2 -0.02 0.04 0.09 -0.04 2.71 2.78 1faqA19 ASP 153 HB3 -0.06 0.05 0.13 -0.04 2.70 2.78 1faqA19 ILE 154 H 0.09 -0.09 -0.47 -0.55 8.25 7.24 1faqA19 ILE 154 HA 0.05 0.19 0.58 -0.75 4.18 4.25 1faqA19 ILE 154 HB 0.09 -0.16 -0.01 -0.04 1.89 1.78 1faqA19 ILE 154 HG12 0.13 -0.04 -0.15 -0.04 1.49 1.39 1faqA19 ILE 154 HG13 0.04 -0.02 -0.01 -0.04 1.21 1.18 1faqA19 ILE 154 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.81 1faqA19 ILE 154 HD13 -0.02 0.01 -0.12 -0.04 0.88 0.70 1faqA19 CYS 155 H 0.10 -0.01 -0.19 -0.55 8.50 7.85 1faqA19 CYS 155 HA 0.06 0.20 0.77 -0.75 4.58 4.86 1faqA19 CYS 155 HB2 0.18 -0.03 0.27 -0.04 2.97 3.35 1faqA19 CYS 155 HB3 0.02 0.02 0.13 -0.04 2.97 3.09 1faqA19 GLN 156 H 0.07 -0.01 0.23 -0.55 8.47 8.22 1faqA19 GLN 156 HA 0.06 0.09 0.30 -0.75 4.36 4.05 1faqA19 GLN 156 HB2 0.04 -0.09 -0.41 -0.04 2.15 1.65 1faqA19 GLN 156 HB3 0.05 -0.06 -0.05 -0.04 2.02 1.92 1faqA19 GLN 156 HG2 0.03 -0.09 0.09 -0.04 2.40 2.39 1faqA19 GLN 156 HG3 0.03 0.10 0.25 -0.04 2.39 2.72 1faqA19 GLN 156 HE21 0.02 0.01 0.06 -0.04 6.97 7.02 1faqA19 GLN 156 HE22 0.02 -0.09 0.05 -0.04 7.69 7.62 1faqA19 LYS 157 H 0.05 -0.07 0.22 -0.55 8.42 8.07 1faqA19 LYS 157 HA 0.30 0.26 0.94 -0.75 4.32 5.07 1faqA19 LYS 157 HB2 0.02 0.02 0.09 -0.04 1.87 1.96 1faqA19 LYS 157 HB3 0.34 -0.09 0.19 -0.04 1.79 2.20 1faqA19 LYS 157 HG2 0.14 0.11 -0.11 -0.04 1.46 1.55 1faqA19 LYS 157 HG3 0.08 -0.09 -0.22 -0.04 1.46 1.18 1faqA19 LYS 157 HD2 0.07 0.02 -0.04 -0.04 1.69 1.70 1faqA19 LYS 157 HD3 0.14 -0.02 -0.00 -0.04 1.68 1.76 1faqA19 LYS 157 HE2 0.17 -0.02 0.01 -0.04 2.99 3.11 1faqA19 LYS 157 HE3 0.13 0.03 -0.00 -0.04 2.99 3.11 1faqA19 PHE 158 H 0.38 0.10 0.16 -0.55 8.34 8.42 1faqA19 PHE 158 HA -1.34 0.30 0.59 -0.75 4.62 3.41 1faqA19 PHE 158 HB2 -0.59 0.06 0.17 -0.04 3.15 2.75 1faqA19 PHE 158 HB3 -0.49 -0.01 0.18 -0.04 3.06 2.70 1faqA19 PHE 158 HD2 -0.12 0.06 -0.12 -0.04 7.28 7.07 1faqA19 PHE 158 HE2 -0.03 -0.01 -0.14 -0.04 7.38 7.16 1faqA19 PHE 158 HZ -0.03 0.01 -0.09 -0.04 7.32 7.17 1faqA19 LEU 159 H -0.36 0.33 -0.29 -0.55 8.37 7.51 1faqA19 LEU 159 HA -0.29 0.14 0.82 -0.75 4.35 4.27 1faqA19 LEU 159 HB2 -0.31 -0.03 -0.38 -0.04 1.64 0.87 1faqA19 LEU 159 HB3 -0.55 -0.06 -0.16 -0.04 1.64 0.82 1faqA19 LEU 159 HG -0.13 0.25 -0.25 -0.04 1.64 1.47 1faqA19 LEU 159 HD13 -0.52 -0.06 -0.12 -0.04 0.93 0.19 1faqA19 LEU 159 HD23 -0.23 0.03 -0.35 -0.04 0.89 0.30 1faqA19 LEU 160 H 0.02 0.10 0.00 -0.55 8.37 7.95 1faqA19 LEU 160 HA 0.20 0.23 0.85 -0.75 4.35 4.87 1faqA19 LEU 160 HB2 0.17 -0.06 0.12 -0.04 1.64 1.83 1faqA19 LEU 160 HB3 0.38 0.06 -0.07 -0.04 1.64 1.96 1faqA19 LEU 160 HG 0.13 0.05 -0.06 -0.04 1.64 1.72 1faqA19 LEU 160 HD13 -0.16 -0.02 -0.14 -0.04 0.93 0.57 1faqA19 LEU 160 HD23 0.20 0.02 -0.28 -0.04 0.89 0.79 1faqA19 ASN 161 H 0.14 0.14 0.09 -0.55 8.53 8.35 1faqA19 ASN 161 HA 0.03 0.04 0.32 -0.75 4.76 4.39 1faqA19 ASN 161 HB2 0.03 -0.02 0.13 -0.04 2.88 2.97 1faqA19 ASN 161 HB3 0.03 -0.00 0.15 -0.04 2.79 2.94 1faqA19 ASN 161 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.85 1faqA19 ASN 161 HD22 -0.10 0.05 -0.18 -0.04 7.74 7.47 1faqA19 GLY 162 H 0.01 0.15 0.14 -0.55 8.43 8.19 1faqA19 GLY 162 HA2 0.07 0.12 0.78 -0.51 4.01 4.48 1faqA19 GLY 162 HA3 0.16 0.01 0.37 -0.51 4.01 4.04 1faqA19 PHE 163 H 0.15 0.43 0.24 -0.55 8.34 8.60 1faqA19 PHE 163 HA -0.01 0.06 0.63 -0.75 4.62 4.54 1faqA19 PHE 163 HB2 0.14 0.04 -0.01 -0.04 3.15 3.27 1faqA19 PHE 163 HB3 0.09 0.03 -0.05 -0.04 3.06 3.09 1faqA19 PHE 163 HD2 0.12 -0.11 -0.26 -0.04 7.28 6.98 1faqA19 PHE 163 HE2 0.07 -0.03 -0.06 -0.04 7.38 7.32 1faqA19 PHE 163 HZ 0.04 -0.00 0.00 -0.04 7.32 7.32 1faqA19 ARG 164 H -0.05 0.21 0.15 -0.55 8.46 8.22 1faqA19 ARG 164 HA -0.20 0.12 0.95 -0.75 4.34 4.46 1faqA19 ARG 164 HB2 0.05 0.19 0.07 -0.04 1.90 2.17 1faqA19 ARG 164 HB3 0.16 -0.15 0.23 -0.04 1.80 2.01 1faqA19 ARG 164 HG2 -0.47 -0.02 -0.03 -0.04 1.67 1.10 1faqA19 ARG 164 HG3 -0.23 -0.07 0.13 -0.04 1.67 1.46 1faqA19 ARG 164 HD2 -0.20 0.03 -0.06 -0.04 3.22 2.94 1faqA19 ARG 164 HD3 -0.05 -0.06 -0.30 -0.04 3.22 2.78 1faqA19 CYS 165 H 0.01 0.25 0.22 -0.55 8.50 8.44 1faqA19 CYS 165 HA 0.01 0.40 0.82 -0.75 4.58 5.05 1faqA19 CYS 165 HB2 0.13 -0.07 0.35 -0.04 2.97 3.33 1faqA19 CYS 165 HB3 0.12 -0.34 0.25 -0.04 2.97 2.95 1faqA19 GLN 166 H -0.01 0.19 0.17 -0.55 8.47 8.27 1faqA19 GLN 166 HA 0.02 0.17 0.52 -0.75 4.36 4.33 1faqA19 GLN 166 HB2 -0.02 -0.05 0.09 -0.04 2.15 2.13 1faqA19 GLN 166 HB3 -0.01 0.06 0.12 -0.04 2.02 2.16 1faqA19 GLN 166 HG2 -0.01 0.03 0.02 -0.04 2.40 2.40 1faqA19 GLN 166 HG3 -0.02 0.00 -0.11 -0.04 2.39 2.22 1faqA19 GLN 166 HE21 -0.05 0.00 -0.02 -0.04 6.97 6.86 1faqA19 GLN 166 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.59 1faqA19 THR 167 H 0.05 -0.21 -0.43 -0.55 8.28 7.14 1faqA19 THR 167 HA 0.03 0.29 0.88 -0.75 4.39 4.83 1faqA19 THR 167 HB 0.03 0.17 -0.19 -0.04 4.32 4.29 1faqA19 THR 167 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 1faqA19 CYS 168 H 0.18 -0.15 0.10 -0.55 8.50 8.08 1faqA19 CYS 168 HA 0.17 0.22 0.61 -0.75 4.58 4.83 1faqA19 CYS 168 HB2 0.35 0.04 0.06 -0.04 2.97 3.37 1faqA19 CYS 168 HB3 0.51 0.20 0.09 -0.04 2.97 3.73 1faqA19 GLY 169 H 0.15 -0.03 -0.13 -0.55 8.43 7.87 1faqA19 GLY 169 HA2 0.09 0.07 0.29 -0.51 4.01 3.95 1faqA19 GLY 169 HA3 0.11 0.16 0.63 -0.51 4.01 4.40 1faqA19 TYR 170 H 0.19 0.08 0.29 -0.55 8.29 8.30 1faqA19 TYR 170 HA 0.03 0.28 0.95 -0.75 4.56 5.06 1faqA19 TYR 170 HB2 -0.01 -0.10 0.10 -0.04 3.06 3.02 1faqA19 TYR 170 HB3 -0.11 0.02 0.04 -0.04 2.98 2.90 1faqA19 TYR 170 HD2 0.28 -0.04 -0.29 -0.04 7.15 7.06 1faqA19 TYR 170 HE2 0.11 0.02 -0.04 -0.04 6.85 6.89 1faqA19 LYS 171 H -0.05 0.23 0.18 -0.55 8.42 8.22 1faqA19 LYS 171 HA -0.18 0.11 0.69 -0.75 4.32 4.18 1faqA19 LYS 171 HB2 0.15 -0.03 0.00 -0.04 1.87 1.96 1faqA19 LYS 171 HB3 0.09 0.13 -0.30 -0.04 1.79 1.67 1faqA19 LYS 171 HG2 -0.13 -0.07 -0.05 -0.04 1.46 1.17 1faqA19 LYS 171 HG3 -0.18 -0.04 -0.04 -0.04 1.46 1.16 1faqA19 LYS 171 HD2 -0.08 -0.04 -0.17 -0.04 1.69 1.36 1faqA19 LYS 171 HD3 -0.09 -0.11 0.25 -0.04 1.68 1.69 1faqA19 LYS 171 HE2 -0.10 0.01 0.09 -0.04 2.99 2.96 1faqA19 LYS 171 HE3 -0.06 0.06 0.11 -0.04 2.99 3.06 1faqA19 PHE 172 H -0.32 0.46 0.22 -0.55 8.34 8.15 1faqA19 PHE 172 HA -0.36 -0.03 0.49 -0.75 4.62 3.97 1faqA19 PHE 172 HB2 -0.02 -0.15 0.17 -0.04 3.15 3.11 1faqA19 PHE 172 HB3 -0.02 0.06 0.16 -0.04 3.06 3.22 1faqA19 PHE 172 HD2 0.16 0.00 -0.22 -0.04 7.28 7.18 1faqA19 PHE 172 HE2 0.11 -0.05 -0.02 -0.04 7.38 7.38 1faqA19 PHE 172 HZ -0.00 -0.00 0.05 -0.04 7.32 7.32 1faqA19 HIS 173 H -0.13 0.04 0.12 -0.55 8.41 7.90 1faqA19 HIS 173 HA 0.23 0.22 0.69 -0.75 4.63 5.01 1faqA19 HIS 173 HB2 0.02 -0.13 0.16 -0.04 3.26 3.28 1faqA19 HIS 173 HB3 0.05 0.11 0.17 -0.04 3.20 3.48 1faqA19 HIS 173 HD2 -0.06 0.03 -0.05 -0.04 6.97 6.84 1faqA19 HIS 173 HE1 -0.11 -0.00 0.12 -0.04 7.75 7.71 1faqA19 GLU 174 H 0.25 0.18 0.14 -0.55 8.60 8.63 1faqA19 GLU 174 HA 0.13 0.19 0.44 -0.75 4.29 4.30 1faqA19 GLU 174 HB2 0.18 -0.03 0.12 -0.04 2.09 2.32 1faqA19 GLU 174 HB3 0.11 0.06 0.05 -0.04 1.99 2.16 1faqA19 GLU 174 HG2 0.20 -0.05 0.02 -0.04 2.34 2.47 1faqA19 GLU 174 HG3 0.12 0.04 0.04 -0.04 2.34 2.50 1faqA19 HIS 175 H 0.28 0.03 -0.17 -0.55 8.41 8.00 1faqA19 HIS 175 HA -0.03 0.12 0.41 -0.75 4.63 4.38 1faqA19 HIS 175 HB2 0.06 -0.09 -0.05 -0.04 3.26 3.14 1faqA19 HIS 175 HB3 -0.01 0.08 0.04 -0.04 3.20 3.27 1faqA19 HIS 175 HD2 -0.02 0.05 0.02 -0.04 6.97 6.98 1faqA19 HIS 175 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 1faqA19 CYS 176 H 0.01 0.23 -1.01 -0.55 8.50 7.18 1faqA19 CYS 176 HA -0.26 0.15 0.83 -0.75 4.58 4.54 1faqA19 CYS 176 HB2 -0.74 0.12 0.06 -0.04 2.97 2.37 1faqA19 CYS 176 HB3 -0.50 0.03 0.05 -0.04 2.97 2.51 1faqA19 SER 177 H -0.21 0.11 -0.16 -0.55 8.46 7.66 1faqA19 SER 177 HA -0.30 0.27 0.79 -0.75 4.49 4.49 1faqA19 SER 177 HB2 -0.16 -0.02 0.06 -0.04 3.95 3.79 1faqA19 SER 177 HB3 -0.21 0.04 -0.01 -0.04 3.93 3.72 1faqA19 THR 178 H -0.18 -0.06 0.07 -0.55 8.28 7.56 1faqA19 THR 178 HA -0.14 0.23 0.81 -0.75 4.39 4.54 1faqA19 THR 178 HB -0.10 0.05 0.01 -0.04 4.32 4.25 1faqA19 THR 178 HG23 -0.12 0.03 -0.10 -0.04 1.22 0.99 1faqA19 LYS 179 H -0.16 -0.08 0.03 -0.55 8.42 7.66 1faqA19 LYS 179 HA -0.07 0.08 0.35 -0.75 4.32 3.93 1faqA19 LYS 179 HB2 -0.09 0.01 0.16 -0.04 1.87 1.91 1faqA19 LYS 179 HB3 -0.11 -0.03 -0.01 -0.04 1.79 1.59 1faqA19 LYS 179 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.39 1faqA19 LYS 179 HG3 -0.03 0.01 0.09 -0.04 1.46 1.49 1faqA19 LYS 179 HD2 -0.04 -0.02 0.07 -0.04 1.69 1.65 1faqA19 LYS 179 HD3 -0.01 0.06 0.06 -0.04 1.68 1.74 1faqA19 LYS 179 HE2 -0.00 0.04 0.04 -0.04 2.99 3.02 1faqA19 LYS 179 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 1faqA19 VAL 180 H -0.23 -0.12 -0.67 -0.55 8.24 6.68 1faqA19 VAL 180 HA -0.02 0.06 0.29 -0.75 4.13 3.71 1faqA19 VAL 180 HB -0.34 0.01 -0.09 -0.04 2.12 1.66 1faqA19 VAL 180 HG13 -0.18 0.04 -0.25 -0.04 0.97 0.54 1faqA19 VAL 180 HG23 -0.27 0.03 -0.07 -0.04 0.95 0.59 1faqA19 PRO 181 HA -0.02 0.11 0.46 -0.51 4.44 4.48 1faqA19 PRO 181 HB2 0.04 0.03 -0.03 -0.04 2.28 2.27 1faqA19 PRO 181 HB3 0.03 0.05 0.10 -0.04 2.02 2.15 1faqA19 PRO 181 HG2 -0.03 0.03 0.02 -0.04 2.03 2.02 1faqA19 PRO 181 HG3 0.11 0.05 0.06 -0.04 2.03 2.21 1faqA19 PRO 181 HD2 -0.33 0.04 0.14 -0.04 3.68 3.48 1faqA19 PRO 181 HD3 0.07 0.17 0.18 -0.04 3.65 4.03 1faqA19 THR 182 H 0.01 0.15 0.13 -0.55 8.28 8.02 1faqA19 THR 182 HA 0.03 -0.01 0.31 -0.75 4.39 3.96 1faqA19 THR 182 HB 0.29 0.08 0.07 -0.04 4.32 4.72 1faqA19 THR 182 HG23 0.05 -0.01 0.05 -0.04 1.22 1.27 1faqA19 MET 183 H -0.04 0.14 -0.66 -0.55 8.47 7.36 1faqA19 MET 183 HA -0.11 0.10 0.25 -0.75 4.52 4.00 1faqA19 MET 183 HB2 -0.11 -0.04 -0.19 -0.04 2.15 1.76 1faqA19 MET 183 HB3 -0.17 0.14 0.08 -0.04 2.03 2.03 1faqA19 MET 183 HG2 -0.26 -0.14 -0.29 -0.04 2.63 1.90 1faqA19 MET 183 HG3 -0.19 0.09 -0.10 -0.04 2.56 2.32 1faqA19 MET 183 HE3 -0.20 0.01 -0.06 -0.04 2.10 1.81 1faqA19 CYS 184 H -0.13 0.29 -0.11 -0.55 8.50 8.00 1faqA19 CYS 184 HA 0.34 0.14 0.72 -0.75 4.58 5.03 1faqA19 CYS 184 HB2 0.11 0.03 0.07 -0.04 2.97 3.14 1faqA19 CYS 184 HB3 0.39 -0.04 0.12 -0.04 2.97 3.40 1faqA19 VAL 185 H -0.31 0.24 -0.57 -0.55 8.24 7.05 1faqA19 VAL 185 HA -1.34 0.06 0.29 -0.75 4.13 2.39 1faqA19 VAL 185 HB -0.49 0.22 -0.04 -0.04 2.12 1.76 1faqA19 VAL 185 HG13 -0.26 0.07 -0.09 -0.04 0.97 0.64 1faqA19 VAL 185 HG23 -0.36 -0.02 0.01 -0.04 0.95 0.54 1faqA19 ASP 186 H -0.22 0.04 0.04 -0.55 8.40 7.71 1faqA19 ASP 186 HA -0.19 0.19 0.79 -0.75 4.63 4.66 1faqA19 ASP 186 HB2 -0.37 0.00 0.00 -0.04 2.71 2.31 1faqA19 ASP 186 HB3 -0.39 0.05 -0.15 -0.04 2.70 2.17 1faqA19 TRP 187 H -0.27 -0.02 0.07 -0.55 7.97 7.21 1faqA19 TRP 187 HA 0.10 0.29 0.74 -0.75 4.62 5.00 1faqA19 TRP 187 HB2 0.06 0.03 0.08 -0.04 3.23 3.36 1faqA19 TRP 187 HB3 0.07 0.06 -0.05 -0.04 3.23 3.27 1faqA19 TRP 187 HD1 0.12 0.03 0.12 -0.04 7.22 7.45 1faqA19 TRP 187 HE1 0.06 -0.09 0.21 -0.04 10.20 10.34 1faqA19 TRP 187 HE3 0.03 0.02 -0.03 -0.04 7.59 7.57 1faqA19 TRP 187 HZ2 -0.05 -0.02 0.09 -0.04 7.44 7.41 1faqA19 TRP 187 HZ3 0.01 0.01 0.00 -0.04 7.13 7.11 1faqA19 TRP 187 HH2 -0.01 0.02 0.03 -0.04 7.19 7.19