============================================================================= 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 -2.302 -6.996 -2.123 -99.200 -91.000 PHE 6 1.000 0.277 -4.632 2.569 -99.200 -91.000 PHE 11 1.000 5.507 4.098 -4.374 -99.200 -91.000 PHE 16 1.000 -0.688 10.175 -10.411 -99.200 -91.000 PHE 23 1.000 1.348 13.468 -4.175 -99.200 -91.000 PHE 28 1.000 4.272 1.170 4.741 -99.200 -91.000 TYR 35 0.840 -3.251 -1.540 -4.028 -99.200 -91.000 PHE 37 1.000 -1.977 0.208 0.727 -99.200 -91.000 HIS 38 0.900 -1.275 8.088 0.038 -99.200 -91.000 HIS 40 0.900 -6.030 8.994 5.548 -99.200 -91.000 TRP 52 1.040 3.113 -18.589 -2.166 -99.200 -91.000 TRP6 52 1.020 2.440 -20.870 -2.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA13 LEU 136 HA 0.08 -0.09 0.18 -0.75 4.35 3.76 1faqA13 LEU 136 HB2 0.05 -0.02 0.05 -0.04 1.64 1.68 1faqA13 LEU 136 HB3 0.05 -0.00 0.11 -0.04 1.64 1.76 1faqA13 LEU 136 HG 0.09 0.04 -0.29 -0.04 1.64 1.43 1faqA13 LEU 136 HD13 0.06 -0.00 -0.03 -0.04 0.93 0.91 1faqA13 LEU 136 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.84 1faqA13 THR 137 H 0.09 0.05 0.07 -0.55 8.28 7.94 1faqA13 THR 137 HA 0.08 0.19 0.86 -0.75 4.39 4.76 1faqA13 THR 137 HB 0.06 -0.06 0.06 -0.04 4.32 4.34 1faqA13 THR 137 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.20 1faqA13 THR 138 H 0.07 0.16 0.20 -0.55 8.28 8.16 1faqA13 THR 138 HA -0.01 0.16 0.59 -0.75 4.39 4.37 1faqA13 THR 138 HB -0.14 -0.10 0.01 -0.04 4.32 4.05 1faqA13 THR 138 HG23 -0.07 0.04 -0.10 -0.04 1.22 1.05 1faqA13 HIS 139 H -0.09 0.07 0.14 -0.55 8.41 7.98 1faqA13 HIS 139 HA -0.20 -0.08 0.41 -0.75 4.63 4.01 1faqA13 HIS 139 HB2 -0.13 0.10 -0.47 -0.04 3.26 2.72 1faqA13 HIS 139 HB3 -0.69 0.03 0.19 -0.04 3.20 2.68 1faqA13 HIS 139 HD2 -0.06 0.16 0.00 -0.04 6.97 7.03 1faqA13 HIS 139 HE1 -0.22 0.07 -0.06 -0.04 7.75 7.50 1faqA13 ASN 140 H -0.69 0.18 0.22 -0.55 8.53 7.69 1faqA13 ASN 140 HA -0.23 0.20 0.57 -0.75 4.76 4.54 1faqA13 ASN 140 HB2 -0.09 0.01 -0.32 -0.04 2.88 2.43 1faqA13 ASN 140 HB3 -0.13 -0.34 0.09 -0.04 2.79 2.37 1faqA13 ASN 140 HD21 -0.01 0.17 0.03 -0.04 7.03 7.18 1faqA13 ASN 140 HD22 0.01 0.02 -0.00 -0.04 7.74 7.74 1faqA13 PHE 141 H 0.02 0.25 0.05 -0.55 8.34 8.10 1faqA13 PHE 141 HA 0.23 0.15 0.74 -0.75 4.62 4.98 1faqA13 PHE 141 HB2 0.14 0.02 0.14 -0.04 3.15 3.41 1faqA13 PHE 141 HB3 0.27 0.03 -0.01 -0.04 3.06 3.30 1faqA13 PHE 141 HD2 0.21 0.01 -0.08 -0.04 7.28 7.37 1faqA13 PHE 141 HE2 -0.05 0.02 -0.05 -0.04 7.38 7.25 1faqA13 PHE 141 HZ 0.04 0.06 -0.03 -0.04 7.32 7.35 1faqA13 ALA 142 H 0.23 0.34 0.06 -0.55 8.40 8.48 1faqA13 ALA 142 HA 0.15 0.17 0.97 -0.75 4.34 4.89 1faqA13 ALA 142 HB3 0.02 0.02 0.03 -0.04 1.41 1.45 1faqA13 ARG 143 H 0.01 0.15 0.11 -0.55 8.46 8.18 1faqA13 ARG 143 HA -0.95 0.33 0.62 -0.75 4.34 3.59 1faqA13 ARG 143 HB2 -0.38 0.00 0.03 -0.04 1.90 1.52 1faqA13 ARG 143 HB3 -0.82 -0.00 0.13 -0.04 1.80 1.07 1faqA13 ARG 143 HG2 0.05 0.01 0.13 -0.04 1.67 1.82 1faqA13 ARG 143 HG3 -0.07 -0.04 0.22 -0.04 1.67 1.74 1faqA13 ARG 143 HD2 -0.05 0.01 0.01 -0.04 3.22 3.15 1faqA13 ARG 143 HD3 0.02 -0.00 0.04 -0.04 3.22 3.24 1faqA13 LYS 144 H -0.24 0.31 0.28 -0.55 8.42 8.22 1faqA13 LYS 144 HA -0.10 0.03 0.50 -0.75 4.32 3.99 1faqA13 LYS 144 HB2 -0.14 -0.02 0.08 -0.04 1.87 1.76 1faqA13 LYS 144 HB3 -0.11 0.10 -0.16 -0.04 1.79 1.58 1faqA13 LYS 144 HG2 -0.20 0.11 0.02 -0.04 1.46 1.35 1faqA13 LYS 144 HG3 -0.35 0.05 -0.18 -0.04 1.46 0.95 1faqA13 LYS 144 HD2 -0.09 -0.03 -0.17 -0.04 1.69 1.35 1faqA13 LYS 144 HD3 -0.14 -0.04 -0.03 -0.04 1.68 1.43 1faqA13 LYS 144 HE2 -0.12 -0.04 -0.05 -0.04 2.99 2.75 1faqA13 LYS 144 HE3 -0.19 0.07 -0.06 -0.04 2.99 2.77 1faqA13 THR 145 H -0.06 0.12 0.13 -0.55 8.28 7.92 1faqA13 THR 145 HA 0.18 -0.02 0.62 -0.75 4.39 4.41 1faqA13 THR 145 HB 0.02 0.09 0.02 -0.04 4.32 4.42 1faqA13 THR 145 HG23 0.11 0.03 0.10 -0.04 1.22 1.42 1faqA13 PHE 146 H 0.38 0.03 0.03 -0.55 8.34 8.23 1faqA13 PHE 146 HA -0.00 0.23 0.73 -0.75 4.62 4.82 1faqA13 PHE 146 HB2 0.00 -0.02 -0.14 -0.04 3.15 2.95 1faqA13 PHE 146 HB3 0.00 0.02 -0.01 -0.04 3.06 3.03 1faqA13 PHE 146 HD2 -0.00 -0.08 -0.18 -0.04 7.28 6.97 1faqA13 PHE 146 HE2 -0.00 -0.06 -0.07 -0.04 7.38 7.21 1faqA13 PHE 146 HZ 0.05 -0.04 -0.18 -0.04 7.32 7.10 1faqA13 LEU 147 H 0.17 0.18 0.07 -0.55 8.37 8.24 1faqA13 LEU 147 HA 0.06 0.20 0.86 -0.75 4.35 4.71 1faqA13 LEU 147 HB2 0.04 0.01 -0.01 -0.04 1.64 1.64 1faqA13 LEU 147 HB3 0.03 0.05 -0.04 -0.04 1.64 1.64 1faqA13 LEU 147 HG 0.04 -0.06 0.03 -0.04 1.64 1.62 1faqA13 LEU 147 HD13 0.08 0.00 -0.04 -0.04 0.93 0.93 1faqA13 LEU 147 HD23 0.02 0.02 -0.03 -0.04 0.89 0.85 1faqA13 LYS 148 H 0.04 0.14 0.08 -0.55 8.42 8.12 1faqA13 LYS 148 HA 0.03 0.01 0.39 -0.75 4.32 3.99 1faqA13 LYS 148 HB2 0.05 0.13 -0.28 -0.04 1.87 1.73 1faqA13 LYS 148 HB3 0.05 0.04 0.17 -0.04 1.79 2.01 1faqA13 LYS 148 HG2 0.03 -0.05 -0.00 -0.04 1.46 1.39 1faqA13 LYS 148 HG3 0.03 0.03 -0.02 -0.04 1.46 1.46 1faqA13 LYS 148 HD2 0.03 0.03 0.02 -0.04 1.69 1.72 1faqA13 LYS 148 HD3 0.02 -0.02 0.07 -0.04 1.68 1.71 1faqA13 LYS 148 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 1faqA13 LYS 148 HE3 0.02 0.01 0.00 -0.04 2.99 2.99 1faqA13 LEU 149 H 0.06 0.36 0.38 -0.55 8.37 8.63 1faqA13 LEU 149 HA -0.03 0.02 0.50 -0.75 4.35 4.09 1faqA13 LEU 149 HB2 -0.01 0.00 -0.33 -0.04 1.64 1.26 1faqA13 LEU 149 HB3 0.01 0.00 -0.02 -0.04 1.64 1.59 1faqA13 LEU 149 HG -0.19 -0.09 0.19 -0.04 1.64 1.51 1faqA13 LEU 149 HD13 -0.12 0.02 0.08 -0.04 0.93 0.87 1faqA13 LEU 149 HD23 -0.28 0.01 0.02 -0.04 0.89 0.59 1faqA13 ALA 150 H -0.18 0.17 0.18 -0.55 8.40 8.02 1faqA13 ALA 150 HA 0.00 0.28 0.89 -0.75 4.34 4.76 1faqA13 ALA 150 HB3 -0.41 0.02 0.01 -0.04 1.41 0.99 1faqA13 PHE 151 H -0.09 0.25 0.08 -0.55 8.34 8.03 1faqA13 PHE 151 HA -0.08 -0.04 0.57 -0.75 4.62 4.32 1faqA13 PHE 151 HB2 -0.05 -0.01 -0.09 -0.04 3.15 2.96 1faqA13 PHE 151 HB3 -0.04 0.08 -0.23 -0.04 3.06 2.83 1faqA13 PHE 151 HD2 0.01 -0.02 -0.40 -0.04 7.28 6.84 1faqA13 PHE 151 HE2 0.05 -0.03 -0.06 -0.04 7.38 7.30 1faqA13 PHE 151 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.28 1faqA13 CYS 152 H -0.08 0.54 -0.09 -0.55 8.50 8.32 1faqA13 CYS 152 HA -0.15 0.26 0.69 -0.75 4.58 4.62 1faqA13 CYS 152 HB2 -0.43 0.00 0.08 -0.04 2.97 2.58 1faqA13 CYS 152 HB3 0.07 -0.04 0.26 -0.04 2.97 3.22 1faqA13 ASP 153 H -0.10 0.32 0.26 -0.55 8.40 8.34 1faqA13 ASP 153 HA 0.01 0.12 0.30 -0.75 4.63 4.31 1faqA13 ASP 153 HB2 -0.11 -0.01 0.17 -0.04 2.71 2.73 1faqA13 ASP 153 HB3 0.01 0.05 -0.00 -0.04 2.70 2.72 1faqA13 ILE 154 H 0.06 -0.06 -0.35 -0.55 8.25 7.35 1faqA13 ILE 154 HA 0.11 0.18 0.50 -0.75 4.18 4.22 1faqA13 ILE 154 HB 0.17 -0.15 -0.02 -0.04 1.89 1.86 1faqA13 ILE 154 HG12 0.21 -0.03 -0.07 -0.04 1.49 1.56 1faqA13 ILE 154 HG13 0.45 -0.04 0.00 -0.04 1.21 1.58 1faqA13 ILE 154 HG23 0.15 -0.00 -0.09 -0.04 0.93 0.95 1faqA13 ILE 154 HD13 0.30 0.00 -0.10 -0.04 0.88 1.04 1faqA13 CYS 155 H 0.08 0.01 -0.28 -0.55 8.50 7.75 1faqA13 CYS 155 HA 0.04 0.20 0.78 -0.75 4.58 4.85 1faqA13 CYS 155 HB2 0.11 -0.02 0.26 -0.04 2.97 3.28 1faqA13 CYS 155 HB3 -0.02 0.01 0.11 -0.04 2.97 3.03 1faqA13 GLN 156 H 0.05 0.03 0.23 -0.55 8.47 8.23 1faqA13 GLN 156 HA 0.05 0.08 0.30 -0.75 4.36 4.04 1faqA13 GLN 156 HB2 0.03 -0.08 -0.40 -0.04 2.15 1.66 1faqA13 GLN 156 HB3 0.04 -0.07 -0.05 -0.04 2.02 1.91 1faqA13 GLN 156 HG2 0.03 -0.02 0.18 -0.04 2.40 2.55 1faqA13 GLN 156 HG3 0.03 0.11 0.18 -0.04 2.39 2.67 1faqA13 GLN 156 HE21 0.02 0.01 0.06 -0.04 6.97 7.02 1faqA13 GLN 156 HE22 0.02 -0.04 0.03 -0.04 7.69 7.66 1faqA13 LYS 157 H 0.03 -0.05 0.22 -0.55 8.42 8.06 1faqA13 LYS 157 HA 0.24 0.26 0.94 -0.75 4.32 5.01 1faqA13 LYS 157 HB2 0.38 -0.10 0.19 -0.04 1.87 2.29 1faqA13 LYS 157 HB3 0.14 0.05 -0.01 -0.04 1.79 1.93 1faqA13 LYS 157 HG2 -0.16 0.06 -0.01 -0.04 1.46 1.31 1faqA13 LYS 157 HG3 0.07 0.01 -0.02 -0.04 1.46 1.48 1faqA13 LYS 157 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.56 1faqA13 LYS 157 HD3 -0.08 -0.03 0.01 -0.04 1.68 1.53 1faqA13 LYS 157 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1faqA13 LYS 157 HE3 0.10 0.02 -0.02 -0.04 2.99 3.05 1faqA13 PHE 158 H 0.42 0.10 0.16 -0.55 8.34 8.46 1faqA13 PHE 158 HA -1.07 0.24 0.53 -0.75 4.62 3.57 1faqA13 PHE 158 HB2 -0.58 0.07 0.16 -0.04 3.15 2.75 1faqA13 PHE 158 HB3 -0.40 0.00 0.17 -0.04 3.06 2.79 1faqA13 PHE 158 HD2 -0.13 0.04 -0.11 -0.04 7.28 7.03 1faqA13 PHE 158 HE2 -0.06 -0.01 -0.14 -0.04 7.38 7.13 1faqA13 PHE 158 HZ -0.06 0.01 -0.09 -0.04 7.32 7.13 1faqA13 LEU 159 H -0.40 0.34 -0.33 -0.55 8.37 7.44 1faqA13 LEU 159 HA -0.36 0.16 0.82 -0.75 4.35 4.21 1faqA13 LEU 159 HB2 -0.39 -0.04 -0.42 -0.04 1.64 0.75 1faqA13 LEU 159 HB3 -0.59 -0.07 -0.16 -0.04 1.64 0.78 1faqA13 LEU 159 HG -0.46 0.03 -0.04 -0.04 1.64 1.13 1faqA13 LEU 159 HD13 -0.80 0.02 -0.29 -0.04 0.93 -0.19 1faqA13 LEU 159 HD23 -0.97 0.01 -0.18 -0.04 0.89 -0.29 1faqA13 LEU 160 H -0.13 0.11 0.01 -0.55 8.37 7.82 1faqA13 LEU 160 HA 0.03 0.22 0.83 -0.75 4.35 4.68 1faqA13 LEU 160 HB2 0.11 -0.06 0.11 -0.04 1.64 1.77 1faqA13 LEU 160 HB3 0.31 0.06 -0.07 -0.04 1.64 1.90 1faqA13 LEU 160 HG 0.07 0.05 -0.06 -0.04 1.64 1.66 1faqA13 LEU 160 HD13 -0.29 -0.02 -0.13 -0.04 0.93 0.45 1faqA13 LEU 160 HD23 0.12 0.02 -0.26 -0.04 0.89 0.73 1faqA13 ASN 161 H 0.11 0.13 0.09 -0.55 8.53 8.31 1faqA13 ASN 161 HA 0.28 0.08 0.39 -0.75 4.76 4.75 1faqA13 ASN 161 HB2 0.04 0.07 -0.10 -0.04 2.88 2.86 1faqA13 ASN 161 HB3 0.09 -0.05 0.12 -0.04 2.79 2.91 1faqA13 ASN 161 HD21 0.08 -0.02 0.12 -0.04 7.03 7.16 1faqA13 ASN 161 HD22 0.06 0.04 0.05 -0.04 7.74 7.84 1faqA13 GLY 162 H 0.36 0.19 0.18 -0.55 8.43 8.61 1faqA13 GLY 162 HA2 0.10 0.12 0.74 -0.51 4.01 4.46 1faqA13 GLY 162 HA3 0.21 -0.05 0.36 -0.51 4.01 4.01 1faqA13 PHE 163 H 0.42 0.30 0.20 -0.55 8.34 8.71 1faqA13 PHE 163 HA 0.22 0.17 0.71 -0.75 4.62 4.97 1faqA13 PHE 163 HB2 0.27 0.13 0.10 -0.04 3.15 3.61 1faqA13 PHE 163 HB3 0.47 -0.05 -0.06 -0.04 3.06 3.38 1faqA13 PHE 163 HD2 0.14 -0.12 -0.36 -0.04 7.28 6.90 1faqA13 PHE 163 HE2 0.05 -0.02 -0.05 -0.04 7.38 7.31 1faqA13 PHE 163 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1faqA13 ARG 164 H 0.18 0.33 0.17 -0.55 8.46 8.59 1faqA13 ARG 164 HA 0.30 0.14 0.90 -0.75 4.34 4.93 1faqA13 ARG 164 HB2 0.05 0.02 -0.03 -0.04 1.90 1.90 1faqA13 ARG 164 HB3 0.46 -0.03 0.15 -0.04 1.80 2.34 1faqA13 ARG 164 HG2 -0.39 -0.05 -0.05 -0.04 1.67 1.14 1faqA13 ARG 164 HG3 -0.16 -0.00 0.09 -0.04 1.67 1.55 1faqA13 ARG 164 HD2 -0.77 -0.01 -0.09 -0.04 3.22 2.31 1faqA13 ARG 164 HD3 -1.22 0.08 -0.15 -0.04 3.22 1.89 1faqA13 CYS 165 H 0.08 0.16 0.25 -0.55 8.50 8.45 1faqA13 CYS 165 HA -0.12 0.29 0.67 -0.75 4.58 4.67 1faqA13 CYS 165 HB2 -0.42 0.19 0.25 -0.04 2.97 2.95 1faqA13 CYS 165 HB3 -0.07 -0.23 0.33 -0.04 2.97 2.96 1faqA13 GLN 166 H -0.04 0.21 0.13 -0.55 8.47 8.23 1faqA13 GLN 166 HA -0.02 0.17 0.55 -0.75 4.36 4.31 1faqA13 GLN 166 HB2 -0.02 0.04 0.07 -0.04 2.15 2.19 1faqA13 GLN 166 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 1faqA13 GLN 166 HG2 -0.01 0.02 0.13 -0.04 2.40 2.50 1faqA13 GLN 166 HG3 -0.03 0.02 0.06 -0.04 2.39 2.40 1faqA13 GLN 166 HE21 -0.06 0.01 -0.03 -0.04 6.97 6.85 1faqA13 GLN 166 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 1faqA13 THR 167 H -0.01 -0.20 -0.50 -0.55 8.28 7.02 1faqA13 THR 167 HA 0.01 0.31 0.87 -0.75 4.39 4.83 1faqA13 THR 167 HB 0.02 -0.02 -0.08 -0.04 4.32 4.19 1faqA13 THR 167 HG23 0.03 0.05 -0.04 -0.04 1.22 1.23 1faqA13 CYS 168 H 0.03 -0.20 0.04 -0.55 8.50 7.82 1faqA13 CYS 168 HA 0.04 0.29 0.86 -0.75 4.58 5.01 1faqA13 CYS 168 HB2 0.09 0.10 0.00 -0.04 2.97 3.12 1faqA13 CYS 168 HB3 0.06 -0.04 -0.05 -0.04 2.97 2.90 1faqA13 GLY 169 H 0.04 -0.08 0.07 -0.55 8.43 7.91 1faqA13 GLY 169 HA2 0.04 0.11 0.36 -0.51 4.01 4.01 1faqA13 GLY 169 HA3 0.04 0.17 0.71 -0.51 4.01 4.43 1faqA13 TYR 170 H 0.08 0.06 0.34 -0.55 8.29 8.21 1faqA13 TYR 170 HA -0.06 0.27 0.82 -0.75 4.56 4.84 1faqA13 TYR 170 HB2 -0.27 -0.06 0.12 -0.04 3.06 2.80 1faqA13 TYR 170 HB3 -0.34 -0.06 0.11 -0.04 2.98 2.65 1faqA13 TYR 170 HD2 -0.57 0.02 -0.09 -0.04 7.15 6.47 1faqA13 TYR 170 HE2 -0.22 0.02 -0.06 -0.04 6.85 6.54 1faqA13 LYS 171 H -0.81 0.23 0.18 -0.55 8.42 7.46 1faqA13 LYS 171 HA 0.24 0.16 0.78 -0.75 4.32 4.74 1faqA13 LYS 171 HB2 -0.27 -0.09 -0.07 -0.04 1.87 1.40 1faqA13 LYS 171 HB3 0.18 0.09 -0.10 -0.04 1.79 1.92 1faqA13 LYS 171 HG2 -0.30 -0.08 0.29 -0.04 1.46 1.34 1faqA13 LYS 171 HG3 -0.14 0.07 0.08 -0.04 1.46 1.43 1faqA13 LYS 171 HD2 0.05 0.03 -0.25 -0.04 1.69 1.48 1faqA13 LYS 171 HD3 -0.17 0.02 -0.04 -0.04 1.68 1.45 1faqA13 LYS 171 HE2 -0.07 0.02 0.09 -0.04 2.99 2.99 1faqA13 LYS 171 HE3 0.02 -0.08 0.04 -0.04 2.99 2.93 1faqA13 PHE 172 H 0.48 0.51 0.25 -0.55 8.34 9.03 1faqA13 PHE 172 HA -0.37 -0.07 0.53 -0.75 4.62 3.96 1faqA13 PHE 172 HB2 0.04 -0.11 0.15 -0.04 3.15 3.19 1faqA13 PHE 172 HB3 0.04 0.11 -0.20 -0.04 3.06 2.98 1faqA13 PHE 172 HD2 0.24 -0.02 0.06 -0.04 7.28 7.52 1faqA13 PHE 172 HE2 0.19 -0.10 -0.22 -0.04 7.38 7.22 1faqA13 PHE 172 HZ -0.24 -0.02 -0.01 -0.04 7.32 7.00 1faqA13 HIS 173 H -0.30 0.03 0.13 -0.55 8.41 7.73 1faqA13 HIS 173 HA 0.05 0.17 0.68 -0.75 4.63 4.78 1faqA13 HIS 173 HB2 -0.06 -0.11 0.16 -0.04 3.26 3.21 1faqA13 HIS 173 HB3 -0.03 0.08 0.19 -0.04 3.20 3.39 1faqA13 HIS 173 HD2 -0.15 0.03 -0.03 -0.04 6.97 6.78 1faqA13 HIS 173 HE1 -0.20 0.03 0.10 -0.04 7.75 7.64 1faqA13 GLU 174 H 0.12 0.15 0.16 -0.55 8.60 8.48 1faqA13 GLU 174 HA -0.19 0.19 0.43 -0.75 4.29 3.97 1faqA13 GLU 174 HB2 0.07 -0.05 0.15 -0.04 2.09 2.22 1faqA13 GLU 174 HB3 -0.03 0.05 0.02 -0.04 1.99 1.99 1faqA13 GLU 174 HG2 -0.07 0.06 0.04 -0.04 2.34 2.32 1faqA13 GLU 174 HG3 0.07 -0.03 0.05 -0.04 2.34 2.38 1faqA13 HIS 175 H 0.20 0.01 -0.18 -0.55 8.41 7.89 1faqA13 HIS 175 HA -0.06 0.11 0.38 -0.75 4.63 4.30 1faqA13 HIS 175 HB2 0.01 -0.10 -0.06 -0.04 3.26 3.07 1faqA13 HIS 175 HB3 -0.00 0.07 0.01 -0.04 3.20 3.23 1faqA13 HIS 175 HD2 -0.06 -0.11 -0.02 -0.04 6.97 6.74 1faqA13 HIS 175 HE1 -0.03 0.03 0.00 -0.04 7.75 7.71 1faqA13 CYS 176 H -0.15 0.23 -1.00 -0.55 8.50 7.03 1faqA13 CYS 176 HA 0.05 0.08 0.87 -0.75 4.58 4.82 1faqA13 CYS 176 HB2 -0.42 0.08 0.05 -0.04 2.97 2.64 1faqA13 CYS 176 HB3 0.39 0.02 -0.00 -0.04 2.97 3.34 1faqA13 SER 177 H 0.01 -0.12 0.08 -0.55 8.46 7.88 1faqA13 SER 177 HA -0.02 0.14 0.52 -0.75 4.49 4.38 1faqA13 SER 177 HB2 -0.27 0.01 -0.02 -0.04 3.95 3.64 1faqA13 SER 177 HB3 -0.42 0.18 -0.13 -0.04 3.93 3.51 1faqA13 THR 178 H -0.01 0.01 0.18 -0.55 8.28 7.91 1faqA13 THR 178 HA 0.05 0.30 0.88 -0.75 4.39 4.85 1faqA13 THR 178 HB -0.02 0.03 -0.00 -0.04 4.32 4.29 1faqA13 THR 178 HG23 -0.02 -0.00 0.03 -0.04 1.22 1.19 1faqA13 LYS 179 H 0.06 -0.14 0.14 -0.55 8.42 7.92 1faqA13 LYS 179 HA 0.05 0.11 0.37 -0.75 4.32 4.10 1faqA13 LYS 179 HB2 0.09 -0.10 0.18 -0.04 1.87 1.99 1faqA13 LYS 179 HB3 0.09 0.07 0.03 -0.04 1.79 1.93 1faqA13 LYS 179 HG2 0.04 0.04 0.07 -0.04 1.46 1.56 1faqA13 LYS 179 HG3 0.03 -0.04 0.09 -0.04 1.46 1.49 1faqA13 LYS 179 HD2 0.06 0.03 0.06 -0.04 1.69 1.80 1faqA13 LYS 179 HD3 0.03 -0.01 0.05 -0.04 1.68 1.72 1faqA13 LYS 179 HE2 0.03 -0.02 0.09 -0.04 2.99 3.04 1faqA13 LYS 179 HE3 0.08 0.01 0.10 -0.04 2.99 3.14 1faqA13 VAL 180 H 0.17 -0.16 -0.66 -0.55 8.24 7.04 1faqA13 VAL 180 HA 0.15 0.02 0.30 -0.75 4.13 3.84 1faqA13 VAL 180 HB 0.08 0.06 -0.06 -0.04 2.12 2.16 1faqA13 VAL 180 HG13 -0.26 0.05 -0.15 -0.04 0.97 0.56 1faqA13 VAL 180 HG23 0.25 -0.07 -0.16 -0.04 0.95 0.92 1faqA13 PRO 181 HA 0.03 0.03 0.51 -0.51 4.44 4.51 1faqA13 PRO 181 HB2 0.03 -0.03 0.01 -0.04 2.28 2.25 1faqA13 PRO 181 HB3 0.04 0.02 0.13 -0.04 2.02 2.16 1faqA13 PRO 181 HG2 0.07 -0.02 0.11 -0.04 2.03 2.15 1faqA13 PRO 181 HG3 0.06 0.02 0.11 -0.04 2.03 2.18 1faqA13 PRO 181 HD2 0.13 -0.01 0.20 -0.04 3.68 3.95 1faqA13 PRO 181 HD3 0.10 0.25 0.28 -0.04 3.65 4.24 1faqA13 THR 182 H -0.00 0.05 0.15 -0.55 8.28 7.92 1faqA13 THR 182 HA -0.05 -0.03 0.37 -0.75 4.39 3.92 1faqA13 THR 182 HB -0.01 -0.08 -0.39 -0.04 4.32 3.80 1faqA13 THR 182 HG23 -0.03 0.05 -0.06 -0.04 1.22 1.13 1faqA13 MET 183 H -0.15 0.19 0.17 -0.55 8.47 8.13 1faqA13 MET 183 HA -0.60 0.14 0.57 -0.75 4.52 3.87 1faqA13 MET 183 HB2 -0.24 0.01 -0.09 -0.04 2.15 1.79 1faqA13 MET 183 HB3 -0.70 -0.23 0.08 -0.04 2.03 1.14 1faqA13 MET 183 HG2 0.08 -0.06 -0.09 -0.04 2.63 2.51 1faqA13 MET 183 HG3 -0.02 0.20 0.03 -0.04 2.56 2.73 1faqA13 MET 183 HE3 0.08 0.01 -0.05 -0.04 2.10 2.10 1faqA13 CYS 184 H -1.51 0.01 0.13 -0.55 8.50 6.58 1faqA13 CYS 184 HA -0.18 0.10 0.33 -0.75 4.58 4.08 1faqA13 CYS 184 HB2 -0.23 -0.16 0.28 -0.04 2.97 2.81 1faqA13 CYS 184 HB3 -0.13 0.07 0.15 -0.04 2.97 3.01 1faqA13 VAL 185 H -0.13 0.11 0.08 -0.55 8.24 7.75 1faqA13 VAL 185 HA -0.19 0.10 0.48 -0.75 4.13 3.77 1faqA13 VAL 185 HB -0.13 0.21 -0.11 -0.04 2.12 2.05 1faqA13 VAL 185 HG13 -0.09 -0.02 -0.00 -0.04 0.97 0.82 1faqA13 VAL 185 HG23 -0.13 -0.01 0.11 -0.04 0.95 0.88 1faqA13 ASP 186 H -0.20 0.22 0.16 -0.55 8.40 8.03 1faqA13 ASP 186 HA -0.37 0.07 0.39 -0.75 4.63 3.97 1faqA13 ASP 186 HB2 -0.06 -0.08 0.10 -0.04 2.71 2.63 1faqA13 ASP 186 HB3 -0.11 0.27 0.12 -0.04 2.70 2.93 1faqA13 TRP 187 H -0.03 0.13 0.06 -0.55 7.97 7.58 1faqA13 TRP 187 HA -0.02 0.21 0.54 -0.75 4.62 4.60 1faqA13 TRP 187 HB2 -0.01 0.00 0.10 -0.04 3.23 3.28 1faqA13 TRP 187 HB3 -0.01 0.04 0.06 -0.04 3.23 3.28 1faqA13 TRP 187 HD1 -0.01 0.04 -0.05 -0.04 7.22 7.15 1faqA13 TRP 187 HE1 -0.01 0.07 -0.06 -0.04 10.20 10.16 1faqA13 TRP 187 HE3 -0.01 -0.01 0.02 -0.04 7.59 7.54 1faqA13 TRP 187 HZ2 -0.01 0.03 -0.02 -0.04 7.44 7.40 1faqA13 TRP 187 HZ3 -0.01 -0.00 -0.00 -0.04 7.13 7.08 1faqA13 TRP 187 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13