============================================================================= 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 -2.711 -8.359 -3.572 -99.200 -91.000 PHE 6 1.000 1.148 -2.846 2.407 -99.200 -91.000 PHE 11 1.000 5.577 4.483 -5.489 -99.200 -91.000 PHE 16 1.000 -0.427 11.455 -9.544 -99.200 -91.000 PHE 23 1.000 0.524 13.656 -2.766 -99.200 -91.000 PHE 28 1.000 3.987 0.586 4.436 -99.200 -91.000 TYR 35 0.840 -3.954 -2.388 -5.999 -99.200 -91.000 PHE 37 1.000 -2.568 0.295 -0.721 -99.200 -91.000 HIS 38 0.900 -2.091 8.048 -0.214 -99.200 -91.000 HIS 40 0.900 -6.593 8.426 4.708 -99.200 -91.000 TRP 52 1.040 5.307 -13.375 4.376 -99.200 -91.000 TRP6 52 1.020 7.518 -13.755 5.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA14 LEU 136 HA -0.02 -0.08 0.22 -0.75 4.35 3.71 1faqA14 LEU 136 HB2 -0.02 -0.10 0.00 -0.04 1.64 1.48 1faqA14 LEU 136 HB3 -0.02 0.01 0.06 -0.04 1.64 1.64 1faqA14 LEU 136 HG -0.03 0.04 0.01 -0.04 1.64 1.62 1faqA14 LEU 136 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1faqA14 LEU 136 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 1faqA14 THR 137 H -0.01 0.07 0.11 -0.55 8.28 7.90 1faqA14 THR 137 HA -0.01 0.10 0.51 -0.75 4.39 4.23 1faqA14 THR 137 HB 0.05 0.05 0.12 -0.04 4.32 4.50 1faqA14 THR 137 HG23 0.02 -0.02 0.06 -0.04 1.22 1.24 1faqA14 THR 138 H -0.01 -0.10 -0.15 -0.55 8.28 7.48 1faqA14 THR 138 HA 0.02 -0.02 0.27 -0.75 4.39 3.91 1faqA14 THR 138 HB -0.05 0.03 -0.20 -0.04 4.32 4.06 1faqA14 THR 138 HG23 -0.24 0.03 -0.23 -0.04 1.22 0.75 1faqA14 HIS 139 H 0.08 0.02 0.07 -0.55 8.41 8.03 1faqA14 HIS 139 HA 0.07 -0.15 0.30 -0.75 4.63 4.09 1faqA14 HIS 139 HB2 0.04 0.41 -0.20 -0.04 3.26 3.47 1faqA14 HIS 139 HB3 0.06 -0.17 0.15 -0.04 3.20 3.20 1faqA14 HIS 139 HD2 0.04 -0.11 0.02 -0.04 6.97 6.88 1faqA14 HIS 139 HE1 -0.15 0.09 -0.06 -0.04 7.75 7.59 1faqA14 ASN 140 H 0.17 0.13 0.10 -0.55 8.53 8.38 1faqA14 ASN 140 HA 0.23 0.42 0.42 -0.75 4.76 5.07 1faqA14 ASN 140 HB2 0.14 -0.07 -0.38 -0.04 2.88 2.53 1faqA14 ASN 140 HB3 0.12 -0.21 -0.07 -0.04 2.79 2.58 1faqA14 ASN 140 HD21 0.20 0.53 0.22 -0.04 7.03 7.94 1faqA14 ASN 140 HD22 0.21 0.06 0.04 -0.04 7.74 8.02 1faqA14 PHE 141 H 0.22 0.01 0.03 -0.55 8.34 8.05 1faqA14 PHE 141 HA 0.06 0.09 0.47 -0.75 4.62 4.49 1faqA14 PHE 141 HB2 0.07 0.13 -0.38 -0.04 3.15 2.93 1faqA14 PHE 141 HB3 0.09 -0.02 0.13 -0.04 3.06 3.22 1faqA14 PHE 141 HD2 0.06 0.09 0.04 -0.04 7.28 7.42 1faqA14 PHE 141 HE2 -0.30 -0.03 -0.05 -0.04 7.38 6.96 1faqA14 PHE 141 HZ 0.26 -0.01 -0.04 -0.04 7.32 7.50 1faqA14 ALA 142 H -0.18 0.33 0.08 -0.55 8.40 8.08 1faqA14 ALA 142 HA -0.07 0.17 0.98 -0.75 4.34 4.66 1faqA14 ALA 142 HB3 -0.10 0.03 0.03 -0.04 1.41 1.32 1faqA14 ARG 143 H -0.25 0.15 0.12 -0.55 8.46 7.92 1faqA14 ARG 143 HA -1.40 0.17 0.62 -0.75 4.34 2.98 1faqA14 ARG 143 HB2 -0.61 0.05 0.04 -0.04 1.90 1.33 1faqA14 ARG 143 HB3 -0.78 -0.02 0.11 -0.04 1.80 1.07 1faqA14 ARG 143 HG2 -0.21 -0.08 0.24 -0.04 1.67 1.57 1faqA14 ARG 143 HG3 -0.19 0.01 0.06 -0.04 1.67 1.51 1faqA14 ARG 143 HD2 0.07 0.00 0.06 -0.04 3.22 3.31 1faqA14 ARG 143 HD3 -0.03 0.00 0.07 -0.04 3.22 3.22 1faqA14 LYS 144 H -0.56 0.43 0.34 -0.55 8.42 8.07 1faqA14 LYS 144 HA -0.24 0.04 0.38 -0.75 4.32 3.75 1faqA14 LYS 144 HB2 -0.23 -0.05 0.12 -0.04 1.87 1.68 1faqA14 LYS 144 HB3 -0.23 0.18 -0.08 -0.04 1.79 1.62 1faqA14 LYS 144 HG2 -0.27 -0.02 -0.26 -0.04 1.46 0.87 1faqA14 LYS 144 HG3 -0.41 -0.05 -0.13 -0.04 1.46 0.83 1faqA14 LYS 144 HD2 -0.45 -0.10 -0.19 -0.04 1.69 0.91 1faqA14 LYS 144 HD3 -0.42 0.27 -0.27 -0.04 1.68 1.22 1faqA14 LYS 144 HE2 -0.19 -0.00 -0.04 -0.04 2.99 2.72 1faqA14 LYS 144 HE3 -0.19 -0.05 -0.07 -0.04 2.99 2.64 1faqA14 THR 145 H -0.19 0.18 0.12 -0.55 8.28 7.83 1faqA14 THR 145 HA -0.17 0.09 0.86 -0.75 4.39 4.42 1faqA14 THR 145 HB -0.05 -0.03 -0.01 -0.04 4.32 4.19 1faqA14 THR 145 HG23 -0.05 0.05 -0.07 -0.04 1.22 1.11 1faqA14 PHE 146 H 0.30 0.08 -0.04 -0.55 8.34 8.12 1faqA14 PHE 146 HA -0.04 0.17 0.59 -0.75 4.62 4.59 1faqA14 PHE 146 HB2 -0.02 0.01 -0.22 -0.04 3.15 2.88 1faqA14 PHE 146 HB3 -0.02 -0.04 -0.11 -0.04 3.06 2.85 1faqA14 PHE 146 HD2 -0.04 -0.00 -0.16 -0.04 7.28 7.04 1faqA14 PHE 146 HE2 -0.08 0.06 -0.16 -0.04 7.38 7.16 1faqA14 PHE 146 HZ -0.13 -0.02 -0.11 -0.04 7.32 7.02 1faqA14 LEU 147 H 0.11 0.11 0.06 -0.55 8.37 8.11 1faqA14 LEU 147 HA 0.03 0.10 0.36 -0.75 4.35 4.08 1faqA14 LEU 147 HB2 0.06 -0.10 0.14 -0.04 1.64 1.70 1faqA14 LEU 147 HB3 0.03 0.06 0.01 -0.04 1.64 1.69 1faqA14 LEU 147 HG 0.01 -0.02 0.04 -0.04 1.64 1.63 1faqA14 LEU 147 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 1faqA14 LEU 147 HD23 0.00 0.02 0.01 -0.04 0.89 0.87 1faqA14 LYS 148 H 0.09 -0.04 -0.10 -0.55 8.42 7.82 1faqA14 LYS 148 HA 0.03 0.24 0.86 -0.75 4.32 4.70 1faqA14 LYS 148 HB2 0.04 -0.07 0.15 -0.04 1.87 1.96 1faqA14 LYS 148 HB3 0.03 0.06 0.02 -0.04 1.79 1.86 1faqA14 LYS 148 HG2 0.03 -0.03 -0.17 -0.04 1.46 1.24 1faqA14 LYS 148 HG3 0.03 0.01 -0.01 -0.04 1.46 1.44 1faqA14 LYS 148 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 1faqA14 LYS 148 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 1faqA14 LYS 148 HE2 0.01 -0.01 0.07 -0.04 2.99 3.03 1faqA14 LYS 148 HE3 0.02 0.14 -0.04 -0.04 2.99 3.07 1faqA14 LEU 149 H 0.04 0.14 0.11 -0.55 8.37 8.11 1faqA14 LEU 149 HA -0.03 0.04 0.39 -0.75 4.35 4.00 1faqA14 LEU 149 HB2 -0.01 0.13 -0.38 -0.04 1.64 1.34 1faqA14 LEU 149 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 1faqA14 LEU 149 HG -0.14 0.01 0.21 -0.04 1.64 1.68 1faqA14 LEU 149 HD13 0.01 0.05 0.18 -0.04 0.93 1.12 1faqA14 LEU 149 HD23 -0.11 -0.02 0.01 -0.04 0.89 0.74 1faqA14 ALA 150 H -0.37 0.28 0.14 -0.55 8.40 7.90 1faqA14 ALA 150 HA -0.17 0.25 0.86 -0.75 4.34 4.52 1faqA14 ALA 150 HB3 -1.23 -0.00 0.00 -0.04 1.41 0.14 1faqA14 PHE 151 H -0.16 0.23 0.07 -0.55 8.34 7.93 1faqA14 PHE 151 HA -0.10 -0.01 0.56 -0.75 4.62 4.32 1faqA14 PHE 151 HB2 -0.09 -0.04 -0.14 -0.04 3.15 2.84 1faqA14 PHE 151 HB3 -0.06 0.07 -0.23 -0.04 3.06 2.80 1faqA14 PHE 151 HD2 -0.03 0.01 -0.51 -0.04 7.28 6.71 1faqA14 PHE 151 HE2 0.05 -0.01 -0.10 -0.04 7.38 7.27 1faqA14 PHE 151 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.30 1faqA14 CYS 152 H -0.10 0.50 -0.11 -0.55 8.50 8.24 1faqA14 CYS 152 HA -0.06 0.31 0.70 -0.75 4.58 4.77 1faqA14 CYS 152 HB2 -0.42 0.05 0.14 -0.04 2.97 2.70 1faqA14 CYS 152 HB3 0.10 -0.06 0.22 -0.04 2.97 3.20 1faqA14 ASP 153 H 0.01 0.29 0.33 -0.55 8.40 8.48 1faqA14 ASP 153 HA 0.02 0.12 0.43 -0.75 4.63 4.45 1faqA14 ASP 153 HB2 -0.05 -0.03 0.20 -0.04 2.71 2.78 1faqA14 ASP 153 HB3 -0.01 0.05 0.07 -0.04 2.70 2.76 1faqA14 ILE 154 H 0.07 -0.02 -0.26 -0.55 8.25 7.49 1faqA14 ILE 154 HA 0.04 0.19 0.53 -0.75 4.18 4.18 1faqA14 ILE 154 HB 0.09 -0.15 -0.01 -0.04 1.89 1.79 1faqA14 ILE 154 HG12 0.10 -0.08 -0.02 -0.04 1.49 1.45 1faqA14 ILE 154 HG13 0.01 -0.04 0.03 -0.04 1.21 1.18 1faqA14 ILE 154 HG23 0.02 0.02 -0.07 -0.04 0.93 0.85 1faqA14 ILE 154 HD13 -0.02 0.03 -0.03 -0.04 0.88 0.82 1faqA14 CYS 155 H 0.08 0.05 -0.20 -0.55 8.50 7.88 1faqA14 CYS 155 HA 0.00 0.26 0.85 -0.75 4.58 4.95 1faqA14 CYS 155 HB2 0.17 -0.01 0.09 -0.04 2.97 3.18 1faqA14 CYS 155 HB3 -0.04 0.04 0.11 -0.04 2.97 3.04 1faqA14 GLN 156 H 0.06 0.24 -0.07 -0.55 8.47 8.15 1faqA14 GLN 156 HA 0.06 0.02 0.28 -0.75 4.36 3.97 1faqA14 GLN 156 HB2 0.03 0.20 0.09 -0.04 2.15 2.43 1faqA14 GLN 156 HB3 0.03 -0.05 0.15 -0.04 2.02 2.10 1faqA14 GLN 156 HG2 0.02 0.02 -0.07 -0.04 2.40 2.33 1faqA14 GLN 156 HG3 0.02 -0.06 -0.61 -0.04 2.39 1.70 1faqA14 GLN 156 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1faqA14 GLN 156 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 1faqA14 LYS 157 H 0.06 -0.05 -0.51 -0.55 8.42 7.37 1faqA14 LYS 157 HA 0.25 0.22 0.90 -0.75 4.32 4.94 1faqA14 LYS 157 HB2 -0.16 0.01 0.02 -0.04 1.87 1.70 1faqA14 LYS 157 HB3 0.15 0.02 0.08 -0.04 1.79 2.00 1faqA14 LYS 157 HG2 0.02 0.30 -0.19 -0.04 1.46 1.55 1faqA14 LYS 157 HG3 -0.08 -0.15 -0.06 -0.04 1.46 1.13 1faqA14 LYS 157 HD2 0.05 -0.01 -0.00 -0.04 1.69 1.69 1faqA14 LYS 157 HD3 -0.04 0.05 0.01 -0.04 1.68 1.65 1faqA14 LYS 157 HE2 -0.29 -0.07 -0.01 -0.04 2.99 2.58 1faqA14 LYS 157 HE3 -0.13 -0.01 -0.02 -0.04 2.99 2.80 1faqA14 PHE 158 H 0.32 0.11 0.12 -0.55 8.34 8.34 1faqA14 PHE 158 HA -1.87 0.16 0.44 -0.75 4.62 2.59 1faqA14 PHE 158 HB2 -0.52 0.07 0.08 -0.04 3.15 2.74 1faqA14 PHE 158 HB3 -0.37 0.03 0.13 -0.04 3.06 2.81 1faqA14 PHE 158 HD2 -0.09 0.05 -0.22 -0.04 7.28 6.97 1faqA14 PHE 158 HE2 -0.02 -0.00 -0.11 -0.04 7.38 7.21 1faqA14 PHE 158 HZ -0.04 0.01 -0.07 -0.04 7.32 7.18 1faqA14 LEU 159 H -0.46 0.52 0.02 -0.55 8.37 7.91 1faqA14 LEU 159 HA -0.24 0.13 0.78 -0.75 4.35 4.27 1faqA14 LEU 159 HB2 -0.31 -0.14 -0.43 -0.04 1.64 0.72 1faqA14 LEU 159 HB3 -0.52 -0.13 -0.23 -0.04 1.64 0.72 1faqA14 LEU 159 HG -0.26 -0.00 -0.31 -0.04 1.64 1.02 1faqA14 LEU 159 HD13 0.07 -0.08 -0.22 -0.04 0.93 0.66 1faqA14 LEU 159 HD23 -0.43 0.03 -0.20 -0.04 0.89 0.26 1faqA14 LEU 160 H 0.08 0.12 -0.01 -0.55 8.37 8.02 1faqA14 LEU 160 HA 0.16 0.23 0.85 -0.75 4.35 4.84 1faqA14 LEU 160 HB2 0.19 -0.02 0.09 -0.04 1.64 1.86 1faqA14 LEU 160 HB3 0.45 0.04 -0.13 -0.04 1.64 1.96 1faqA14 LEU 160 HG 0.21 -0.04 -0.31 -0.04 1.64 1.47 1faqA14 LEU 160 HD13 0.16 0.04 -0.09 -0.04 0.93 1.01 1faqA14 LEU 160 HD23 0.21 -0.01 -0.10 -0.04 0.89 0.94 1faqA14 ASN 161 H 0.12 0.16 0.08 -0.55 8.53 8.35 1faqA14 ASN 161 HA 0.04 -0.02 0.39 -0.75 4.76 4.42 1faqA14 ASN 161 HB2 -0.03 0.06 -0.03 -0.04 2.88 2.84 1faqA14 ASN 161 HB3 0.02 0.00 0.11 -0.04 2.79 2.89 1faqA14 ASN 161 HD21 0.06 0.00 0.11 -0.04 7.03 7.17 1faqA14 ASN 161 HD22 0.06 0.03 0.05 -0.04 7.74 7.84 1faqA14 GLY 162 H 0.02 0.15 0.26 -0.55 8.43 8.31 1faqA14 GLY 162 HA2 0.13 0.14 0.83 -0.51 4.01 4.60 1faqA14 GLY 162 HA3 0.16 -0.06 0.37 -0.51 4.01 3.96 1faqA14 PHE 163 H 0.08 0.35 0.20 -0.55 8.34 8.41 1faqA14 PHE 163 HA -0.44 0.19 0.85 -0.75 4.62 4.47 1faqA14 PHE 163 HB2 -0.25 0.02 0.07 -0.04 3.15 2.95 1faqA14 PHE 163 HB3 -1.74 -0.01 -0.08 -0.04 3.06 1.19 1faqA14 PHE 163 HD2 -0.56 -0.12 -0.37 -0.04 7.28 6.18 1faqA14 PHE 163 HE2 0.00 -0.00 -0.07 -0.04 7.38 7.27 1faqA14 PHE 163 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1faqA14 ARG 164 H -0.41 0.35 0.16 -0.55 8.46 8.01 1faqA14 ARG 164 HA -0.28 0.09 0.94 -0.75 4.34 4.34 1faqA14 ARG 164 HB2 -0.05 0.09 -0.02 -0.04 1.90 1.89 1faqA14 ARG 164 HB3 0.14 -0.11 0.18 -0.04 1.80 1.97 1faqA14 ARG 164 HG2 -0.97 -0.03 -0.14 -0.04 1.67 0.49 1faqA14 ARG 164 HG3 -0.46 -0.04 -0.01 -0.04 1.67 1.12 1faqA14 ARG 164 HD2 -0.37 0.07 -0.04 -0.04 3.22 2.85 1faqA14 ARG 164 HD3 -0.21 -0.06 -0.25 -0.04 3.22 2.65 1faqA14 CYS 165 H -0.04 0.24 0.16 -0.55 8.50 8.32 1faqA14 CYS 165 HA 0.03 0.10 0.51 -0.75 4.58 4.47 1faqA14 CYS 165 HB2 0.07 0.26 0.16 -0.04 2.97 3.42 1faqA14 CYS 165 HB3 0.08 -0.14 0.30 -0.04 2.97 3.18 1faqA14 GLN 166 H 0.02 0.20 0.10 -0.55 8.47 8.24 1faqA14 GLN 166 HA 0.02 0.17 0.53 -0.75 4.36 4.32 1faqA14 GLN 166 HB2 -0.04 0.04 0.05 -0.04 2.15 2.16 1faqA14 GLN 166 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 1faqA14 GLN 166 HG2 0.01 0.03 0.17 -0.04 2.40 2.56 1faqA14 GLN 166 HG3 -0.03 0.01 0.02 -0.04 2.39 2.35 1faqA14 GLN 166 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.88 1faqA14 GLN 166 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.66 1faqA14 THR 167 H 0.10 -0.16 -0.51 -0.55 8.28 7.16 1faqA14 THR 167 HA 0.08 0.29 0.83 -0.75 4.39 4.83 1faqA14 THR 167 HB 0.17 -0.13 -0.15 -0.04 4.32 4.17 1faqA14 THR 167 HG23 0.08 0.04 -0.02 -0.04 1.22 1.28 1faqA14 CYS 168 H 0.15 -0.21 -0.02 -0.55 8.50 7.87 1faqA14 CYS 168 HA 0.17 0.30 0.90 -0.75 4.58 5.20 1faqA14 CYS 168 HB2 0.34 0.09 0.05 -0.04 2.97 3.41 1faqA14 CYS 168 HB3 0.44 -0.01 -0.03 -0.04 2.97 3.32 1faqA14 GLY 169 H 0.14 0.02 0.10 -0.55 8.43 8.14 1faqA14 GLY 169 HA2 0.09 0.05 0.32 -0.51 4.01 3.96 1faqA14 GLY 169 HA3 0.10 0.18 0.71 -0.51 4.01 4.49 1faqA14 TYR 170 H 0.19 0.10 0.29 -0.55 8.29 8.31 1faqA14 TYR 170 HA 0.06 0.28 0.93 -0.75 4.56 5.07 1faqA14 TYR 170 HB2 -0.01 -0.10 0.14 -0.04 3.06 3.05 1faqA14 TYR 170 HB3 -0.04 0.02 0.05 -0.04 2.98 2.97 1faqA14 TYR 170 HD2 0.35 -0.05 -0.19 -0.04 7.15 7.23 1faqA14 TYR 170 HE2 0.13 0.03 -0.02 -0.04 6.85 6.95 1faqA14 LYS 171 H -0.01 0.21 0.13 -0.55 8.42 8.20 1faqA14 LYS 171 HA -0.12 0.13 0.67 -0.75 4.32 4.24 1faqA14 LYS 171 HB2 0.06 -0.05 -0.07 -0.04 1.87 1.78 1faqA14 LYS 171 HB3 0.22 0.12 -0.18 -0.04 1.79 1.91 1faqA14 LYS 171 HG2 -0.07 -0.05 0.12 -0.04 1.46 1.42 1faqA14 LYS 171 HG3 -0.12 0.01 0.02 -0.04 1.46 1.33 1faqA14 LYS 171 HD2 -0.22 -0.24 0.02 -0.04 1.69 1.21 1faqA14 LYS 171 HD3 0.00 0.04 -0.14 -0.04 1.68 1.55 1faqA14 LYS 171 HE2 -0.06 0.13 -0.03 -0.04 2.99 2.99 1faqA14 LYS 171 HE3 -0.07 0.07 0.10 -0.04 2.99 3.04 1faqA14 PHE 172 H -0.50 0.57 0.25 -0.55 8.34 8.11 1faqA14 PHE 172 HA -0.35 0.04 0.64 -0.75 4.62 4.19 1faqA14 PHE 172 HB2 0.01 -0.13 0.15 -0.04 3.15 3.14 1faqA14 PHE 172 HB3 0.01 0.00 0.01 -0.04 3.06 3.05 1faqA14 PHE 172 HD2 0.25 0.03 -0.29 -0.04 7.28 7.23 1faqA14 PHE 172 HE2 0.33 -0.07 -0.04 -0.04 7.38 7.57 1faqA14 PHE 172 HZ 0.21 -0.03 0.08 -0.04 7.32 7.54 1faqA14 HIS 173 H -0.08 0.06 0.11 -0.55 8.41 7.96 1faqA14 HIS 173 HA 0.23 0.23 0.70 -0.75 4.63 5.04 1faqA14 HIS 173 HB2 0.20 -0.13 0.15 -0.04 3.26 3.44 1faqA14 HIS 173 HB3 0.14 0.10 0.18 -0.04 3.20 3.57 1faqA14 HIS 173 HD2 -0.03 0.01 -0.04 -0.04 6.97 6.86 1faqA14 HIS 173 HE1 -0.14 0.01 0.06 -0.04 7.75 7.63 1faqA14 GLU 174 H 0.26 0.22 0.16 -0.55 8.60 8.69 1faqA14 GLU 174 HA 0.09 0.15 0.49 -0.75 4.29 4.26 1faqA14 GLU 174 HB2 0.05 0.03 0.16 -0.04 2.09 2.29 1faqA14 GLU 174 HB3 -0.10 0.05 0.03 -0.04 1.99 1.92 1faqA14 GLU 174 HG2 -0.05 -0.04 0.16 -0.04 2.34 2.37 1faqA14 GLU 174 HG3 -0.03 0.05 0.06 -0.04 2.34 2.38 1faqA14 HIS 175 H 0.24 0.04 -0.20 -0.55 8.41 7.95 1faqA14 HIS 175 HA 0.00 0.14 0.43 -0.75 4.63 4.45 1faqA14 HIS 175 HB2 0.09 -0.10 -0.04 -0.04 3.26 3.17 1faqA14 HIS 175 HB3 0.02 0.10 0.03 -0.04 3.20 3.30 1faqA14 HIS 175 HD2 -0.00 0.05 0.04 -0.04 6.97 7.01 1faqA14 HIS 175 HE1 -0.03 0.03 0.01 -0.04 7.75 7.71 1faqA14 CYS 176 H 0.09 0.23 -0.82 -0.55 8.50 7.45 1faqA14 CYS 176 HA -0.21 0.19 0.74 -0.75 4.58 4.56 1faqA14 CYS 176 HB2 -0.72 0.02 0.04 -0.04 2.97 2.27 1faqA14 CYS 176 HB3 -0.27 0.07 0.06 -0.04 2.97 2.78 1faqA14 SER 177 H -0.08 0.28 -0.10 -0.55 8.46 8.01 1faqA14 SER 177 HA 0.16 0.15 0.64 -0.75 4.49 4.68 1faqA14 SER 177 HB2 0.15 0.02 0.08 -0.04 3.95 4.17 1faqA14 SER 177 HB3 -0.03 0.02 0.20 -0.04 3.93 4.08 1faqA14 THR 178 H -0.11 0.06 0.06 -0.55 8.28 7.74 1faqA14 THR 178 HA -0.12 0.23 0.70 -0.75 4.39 4.45 1faqA14 THR 178 HB -0.07 0.06 0.02 -0.04 4.32 4.28 1faqA14 THR 178 HG23 -0.09 0.00 -0.04 -0.04 1.22 1.05 1faqA14 LYS 179 H -0.13 -0.10 -0.19 -0.55 8.42 7.46 1faqA14 LYS 179 HA -0.06 0.08 0.33 -0.75 4.32 3.91 1faqA14 LYS 179 HB2 -0.11 -0.07 0.10 -0.04 1.87 1.75 1faqA14 LYS 179 HB3 -0.07 0.02 -0.03 -0.04 1.79 1.66 1faqA14 LYS 179 HG2 -0.04 -0.08 0.01 -0.04 1.46 1.32 1faqA14 LYS 179 HG3 -0.01 0.10 0.09 -0.04 1.46 1.59 1faqA14 LYS 179 HD2 -0.02 0.00 0.04 -0.04 1.69 1.67 1faqA14 LYS 179 HD3 -0.03 0.04 0.07 -0.04 1.68 1.72 1faqA14 LYS 179 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1faqA14 LYS 179 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1faqA14 VAL 180 H -0.25 -0.04 -0.73 -0.55 8.24 6.68 1faqA14 VAL 180 HA -0.09 0.04 0.35 -0.75 4.13 3.67 1faqA14 VAL 180 HB -0.42 0.04 0.06 -0.04 2.12 1.76 1faqA14 VAL 180 HG13 -0.13 -0.05 -0.10 -0.04 0.97 0.65 1faqA14 VAL 180 HG23 -0.15 0.02 -0.05 -0.04 0.95 0.72 1faqA14 PRO 181 HA -0.02 0.11 0.48 -0.51 4.44 4.50 1faqA14 PRO 181 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1faqA14 PRO 181 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1faqA14 PRO 181 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 1faqA14 PRO 181 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 1faqA14 PRO 181 HD2 -0.03 0.02 0.20 -0.04 3.68 3.83 1faqA14 PRO 181 HD3 -0.00 0.18 0.23 -0.04 3.65 4.02 1faqA14 THR 182 H -0.01 0.16 0.13 -0.55 8.28 8.00 1faqA14 THR 182 HA -0.00 -0.00 0.33 -0.75 4.39 3.96 1faqA14 THR 182 HB 0.08 0.11 0.15 -0.04 4.32 4.62 1faqA14 THR 182 HG23 -0.05 0.00 0.06 -0.04 1.22 1.19 1faqA14 MET 183 H -0.02 0.18 -0.93 -0.55 8.47 7.15 1faqA14 MET 183 HA -0.09 0.05 0.26 -0.75 4.52 3.99 1faqA14 MET 183 HB2 -0.05 -0.07 -0.27 -0.04 2.15 1.72 1faqA14 MET 183 HB3 -0.03 0.12 0.14 -0.04 2.03 2.23 1faqA14 MET 183 HG2 -0.16 0.02 -0.16 -0.04 2.63 2.29 1faqA14 MET 183 HG3 -0.12 0.02 -0.00 -0.04 2.56 2.41 1faqA14 MET 183 HE3 -0.09 -0.01 -0.04 -0.04 2.10 1.91 1faqA14 CYS 184 H -0.10 0.10 -0.01 -0.55 8.50 7.94 1faqA14 CYS 184 HA 0.16 0.04 0.31 -0.75 4.58 4.34 1faqA14 CYS 184 HB2 -0.07 -0.01 0.16 -0.04 2.97 3.00 1faqA14 CYS 184 HB3 0.10 0.23 0.06 -0.04 2.97 3.32 1faqA14 VAL 185 H 0.21 0.27 0.17 -0.55 8.24 8.34 1faqA14 VAL 185 HA 0.07 -0.01 0.29 -0.75 4.13 3.72 1faqA14 VAL 185 HB 0.17 0.25 0.07 -0.04 2.12 2.57 1faqA14 VAL 185 HG13 0.22 -0.02 -0.12 -0.04 0.97 1.01 1faqA14 VAL 185 HG23 0.08 0.12 0.09 -0.04 0.95 1.20 1faqA14 ASP 186 H 0.01 0.22 0.22 -0.55 8.40 8.30 1faqA14 ASP 186 HA 0.25 -0.26 0.19 -0.75 4.63 4.06 1faqA14 ASP 186 HB2 0.12 0.04 0.06 -0.04 2.71 2.89 1faqA14 ASP 186 HB3 0.13 0.03 0.10 -0.04 2.70 2.92 1faqA14 TRP 187 H 0.23 -0.22 0.14 -0.55 7.97 7.58 1faqA14 TRP 187 HA 0.05 0.08 0.21 -0.75 4.62 4.21 1faqA14 TRP 187 HB2 0.05 0.22 -0.56 -0.04 3.23 2.90 1faqA14 TRP 187 HB3 0.04 -0.05 0.01 -0.04 3.23 3.19 1faqA14 TRP 187 HD1 0.03 0.02 -0.09 -0.04 7.22 7.14 1faqA14 TRP 187 HE1 0.02 -0.04 0.00 -0.04 10.20 10.14 1faqA14 TRP 187 HE3 0.03 -0.04 0.04 -0.04 7.59 7.58 1faqA14 TRP 187 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.40 1faqA14 TRP 187 HZ3 0.02 -0.02 0.01 -0.04 7.13 7.09 1faqA14 TRP 187 HH2 0.01 -0.02 0.01 -0.04 7.19 7.15