============================================================================= 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 -2.280 -6.533 -2.695 -99.200 -91.000 PHE 6 1.000 -0.711 -5.066 1.738 -99.200 -91.000 PHE 11 1.000 5.601 4.766 -4.646 -99.200 -91.000 PHE 16 1.000 -0.213 10.268 -10.630 -99.200 -91.000 PHE 23 1.000 1.427 13.558 -4.234 -99.200 -91.000 PHE 28 1.000 3.370 0.892 4.559 -99.200 -91.000 TYR 35 0.840 -3.427 -1.929 -4.246 -99.200 -91.000 PHE 37 1.000 -1.901 0.727 0.473 -99.200 -91.000 HIS 38 0.900 -1.715 8.564 -0.400 -99.200 -91.000 HIS 40 0.900 -6.470 8.649 5.419 -99.200 -91.000 TRP 52 1.040 -3.998 -3.976 -15.233 -99.200 -91.000 TRP6 52 1.020 -1.790 -4.628 -14.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faqA20 LEU 136 HA 0.02 -0.10 0.15 -0.75 4.35 3.67 1faqA20 LEU 136 HB2 0.00 0.05 0.22 -0.04 1.64 1.87 1faqA20 LEU 136 HB3 0.02 0.02 0.09 -0.04 1.64 1.73 1faqA20 LEU 136 HG -0.01 0.00 0.02 -0.04 1.64 1.62 1faqA20 LEU 136 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1faqA20 LEU 136 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 1faqA20 THR 137 H 0.00 0.15 0.12 -0.55 8.28 8.00 1faqA20 THR 137 HA -0.02 0.13 0.62 -0.75 4.39 4.37 1faqA20 THR 137 HB -0.01 0.08 -0.14 -0.04 4.32 4.22 1faqA20 THR 137 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 1faqA20 THR 138 H 0.01 -0.01 0.13 -0.55 8.28 7.86 1faqA20 THR 138 HA 0.02 0.18 0.74 -0.75 4.39 4.58 1faqA20 THR 138 HB 0.02 0.03 -0.11 -0.04 4.32 4.21 1faqA20 THR 138 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 1faqA20 HIS 139 H 0.03 -0.10 -0.00 -0.55 8.41 7.79 1faqA20 HIS 139 HA -0.16 -0.05 0.36 -0.75 4.63 4.02 1faqA20 HIS 139 HB2 -0.07 -0.18 -0.42 -0.04 3.26 2.55 1faqA20 HIS 139 HB3 -0.23 0.13 0.01 -0.04 3.20 3.06 1faqA20 HIS 139 HD2 0.17 0.12 -0.02 -0.04 6.97 7.20 1faqA20 HIS 139 HE1 -0.43 -0.17 0.09 -0.04 7.75 7.19 1faqA20 ASN 140 H -0.98 0.21 0.23 -0.55 8.53 7.44 1faqA20 ASN 140 HA -0.29 0.22 0.55 -0.75 4.76 4.48 1faqA20 ASN 140 HB2 -0.13 -0.01 -0.41 -0.04 2.88 2.29 1faqA20 ASN 140 HB3 -0.17 -0.27 -0.00 -0.04 2.79 2.31 1faqA20 ASN 140 HD21 -0.03 0.00 -0.11 -0.04 7.03 6.85 1faqA20 ASN 140 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.71 1faqA20 PHE 141 H -0.02 0.22 -0.00 -0.55 8.34 7.98 1faqA20 PHE 141 HA 0.10 0.10 0.52 -0.75 4.62 4.58 1faqA20 PHE 141 HB2 0.06 0.00 0.09 -0.04 3.15 3.26 1faqA20 PHE 141 HB3 0.08 0.01 -0.01 -0.04 3.06 3.09 1faqA20 PHE 141 HD2 0.11 -0.04 -0.10 -0.04 7.28 7.21 1faqA20 PHE 141 HE2 0.11 0.00 -0.07 -0.04 7.38 7.38 1faqA20 PHE 141 HZ 0.09 0.09 -0.09 -0.04 7.32 7.36 1faqA20 ALA 142 H 0.15 0.31 0.02 -0.55 8.40 8.33 1faqA20 ALA 142 HA 0.16 0.17 0.97 -0.75 4.34 4.89 1faqA20 ALA 142 HB3 0.03 -0.00 0.03 -0.04 1.41 1.43 1faqA20 ARG 143 H 0.02 0.14 0.13 -0.55 8.46 8.19 1faqA20 ARG 143 HA -1.25 0.27 0.59 -0.75 4.34 3.19 1faqA20 ARG 143 HB2 -0.48 0.03 0.04 -0.04 1.90 1.44 1faqA20 ARG 143 HB3 -0.60 -0.00 0.14 -0.04 1.80 1.29 1faqA20 ARG 143 HG2 -0.08 -0.09 0.22 -0.04 1.67 1.68 1faqA20 ARG 143 HG3 -0.12 -0.00 0.07 -0.04 1.67 1.58 1faqA20 ARG 143 HD2 0.08 0.02 0.05 -0.04 3.22 3.33 1faqA20 ARG 143 HD3 0.11 0.00 0.09 -0.04 3.22 3.39 1faqA20 LYS 144 H -0.43 0.33 0.25 -0.55 8.42 8.02 1faqA20 LYS 144 HA -0.19 0.06 0.48 -0.75 4.32 3.93 1faqA20 LYS 144 HB2 -0.08 -0.02 0.09 -0.04 1.87 1.83 1faqA20 LYS 144 HB3 -0.09 0.12 -0.18 -0.04 1.79 1.59 1faqA20 LYS 144 HG2 -0.10 0.00 0.02 -0.04 1.46 1.33 1faqA20 LYS 144 HG3 0.02 -0.01 -0.22 -0.04 1.46 1.21 1faqA20 LYS 144 HD2 -0.03 -0.01 -0.19 -0.04 1.69 1.42 1faqA20 LYS 144 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1faqA20 LYS 144 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.89 1faqA20 LYS 144 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 1faqA20 THR 145 H -0.18 0.17 0.13 -0.55 8.28 7.86 1faqA20 THR 145 HA -0.78 0.11 0.86 -0.75 4.39 3.83 1faqA20 THR 145 HB -0.28 -0.04 0.02 -0.04 4.32 3.98 1faqA20 THR 145 HG23 -0.13 0.02 -0.03 -0.04 1.22 1.03 1faqA20 PHE 146 H -0.74 0.12 0.04 -0.55 8.34 7.21 1faqA20 PHE 146 HA -0.04 0.15 0.82 -0.75 4.62 4.79 1faqA20 PHE 146 HB2 -0.04 0.29 -0.05 -0.04 3.15 3.30 1faqA20 PHE 146 HB3 -0.04 -0.04 -0.04 -0.04 3.06 2.91 1faqA20 PHE 146 HD2 -0.07 0.10 -0.26 -0.04 7.28 7.01 1faqA20 PHE 146 HE2 -0.13 -0.05 -0.26 -0.04 7.38 6.91 1faqA20 PHE 146 HZ -0.16 -0.09 -0.13 -0.04 7.32 6.90 1faqA20 LEU 147 H 0.11 0.14 0.13 -0.55 8.37 8.19 1faqA20 LEU 147 HA 0.02 0.08 0.43 -0.75 4.35 4.13 1faqA20 LEU 147 HB2 0.04 -0.04 0.11 -0.04 1.64 1.71 1faqA20 LEU 147 HB3 0.02 0.02 0.03 -0.04 1.64 1.67 1faqA20 LEU 147 HG 0.01 0.02 0.01 -0.04 1.64 1.64 1faqA20 LEU 147 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.90 1faqA20 LEU 147 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 1faqA20 LYS 148 H 0.09 -0.06 -0.21 -0.55 8.42 7.68 1faqA20 LYS 148 HA 0.03 0.21 0.77 -0.75 4.32 4.58 1faqA20 LYS 148 HB2 0.03 0.00 -0.02 -0.04 1.87 1.85 1faqA20 LYS 148 HB3 0.03 -0.05 0.15 -0.04 1.79 1.88 1faqA20 LYS 148 HG2 0.03 -0.08 -0.30 -0.04 1.46 1.07 1faqA20 LYS 148 HG3 0.02 0.02 -0.03 -0.04 1.46 1.42 1faqA20 LYS 148 HD2 0.02 -0.00 0.05 -0.04 1.69 1.72 1faqA20 LYS 148 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1faqA20 LYS 148 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 1faqA20 LYS 148 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1faqA20 LEU 149 H 0.03 0.11 0.13 -0.55 8.37 8.09 1faqA20 LEU 149 HA 0.03 0.13 0.69 -0.75 4.35 4.45 1faqA20 LEU 149 HB2 -0.01 -0.03 0.14 -0.04 1.64 1.70 1faqA20 LEU 149 HB3 -0.05 0.03 0.04 -0.04 1.64 1.62 1faqA20 LEU 149 HG -0.13 -0.00 0.13 -0.04 1.64 1.59 1faqA20 LEU 149 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.81 1faqA20 LEU 149 HD23 -0.12 -0.00 0.03 -0.04 0.89 0.75 1faqA20 ALA 150 H 0.01 0.20 0.22 -0.55 8.40 8.29 1faqA20 ALA 150 HA -0.05 0.26 0.83 -0.75 4.34 4.62 1faqA20 ALA 150 HB3 -0.23 0.00 -0.01 -0.04 1.41 1.14 1faqA20 PHE 151 H -0.04 0.26 0.07 -0.55 8.34 8.08 1faqA20 PHE 151 HA -0.01 -0.03 0.55 -0.75 4.62 4.37 1faqA20 PHE 151 HB2 -0.06 -0.01 -0.09 -0.04 3.15 2.94 1faqA20 PHE 151 HB3 -0.02 0.09 -0.25 -0.04 3.06 2.84 1faqA20 PHE 151 HD2 0.02 -0.04 -0.39 -0.04 7.28 6.83 1faqA20 PHE 151 HE2 0.06 -0.02 -0.07 -0.04 7.38 7.31 1faqA20 PHE 151 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.27 1faqA20 CYS 152 H -0.00 0.56 -0.05 -0.55 8.50 8.46 1faqA20 CYS 152 HA -0.07 0.28 0.70 -0.75 4.58 4.74 1faqA20 CYS 152 HB2 -0.44 -0.01 0.11 -0.04 2.97 2.59 1faqA20 CYS 152 HB3 0.17 -0.05 0.27 -0.04 2.97 3.32 1faqA20 ASP 153 H -0.06 0.32 0.25 -0.55 8.40 8.36 1faqA20 ASP 153 HA 0.01 0.11 0.28 -0.75 4.63 4.27 1faqA20 ASP 153 HB2 -0.07 0.03 0.13 -0.04 2.71 2.76 1faqA20 ASP 153 HB3 -0.05 0.01 0.02 -0.04 2.70 2.64 1faqA20 ILE 154 H 0.03 -0.08 -0.41 -0.55 8.25 7.24 1faqA20 ILE 154 HA 0.04 0.17 0.56 -0.75 4.18 4.19 1faqA20 ILE 154 HB 0.10 -0.18 -0.01 -0.04 1.89 1.76 1faqA20 ILE 154 HG12 0.00 -0.07 -0.06 -0.04 1.49 1.32 1faqA20 ILE 154 HG13 -0.06 -0.01 0.04 -0.04 1.21 1.13 1faqA20 ILE 154 HG23 0.05 0.00 -0.01 -0.04 0.93 0.93 1faqA20 ILE 154 HD13 0.00 0.02 -0.01 -0.04 0.88 0.85 1faqA20 CYS 155 H 0.10 -0.01 -0.22 -0.55 8.50 7.82 1faqA20 CYS 155 HA 0.05 0.21 0.81 -0.75 4.58 4.91 1faqA20 CYS 155 HB2 0.19 -0.05 0.27 -0.04 2.97 3.33 1faqA20 CYS 155 HB3 -0.01 0.02 0.12 -0.04 2.97 3.06 1faqA20 GLN 156 H 0.08 -0.01 0.23 -0.55 8.47 8.23 1faqA20 GLN 156 HA 0.06 0.09 0.30 -0.75 4.36 4.05 1faqA20 GLN 156 HB2 0.04 -0.09 -0.41 -0.04 2.15 1.65 1faqA20 GLN 156 HB3 0.05 -0.06 -0.05 -0.04 2.02 1.92 1faqA20 GLN 156 HG2 0.03 0.10 0.25 -0.04 2.40 2.74 1faqA20 GLN 156 HG3 0.03 -0.03 0.11 -0.04 2.39 2.45 1faqA20 GLN 156 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.93 1faqA20 GLN 156 HE22 0.03 -0.03 0.02 -0.04 7.69 7.66 1faqA20 LYS 157 H 0.07 -0.07 0.22 -0.55 8.42 8.09 1faqA20 LYS 157 HA 0.26 0.26 0.95 -0.75 4.32 5.04 1faqA20 LYS 157 HB2 0.40 -0.10 0.19 -0.04 1.87 2.32 1faqA20 LYS 157 HB3 0.16 0.05 -0.00 -0.04 1.79 1.95 1faqA20 LYS 157 HG2 -0.11 0.05 0.00 -0.04 1.46 1.36 1faqA20 LYS 157 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 1faqA20 LYS 157 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 1faqA20 LYS 157 HD3 -0.08 -0.05 0.02 -0.04 1.68 1.54 1faqA20 LYS 157 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1faqA20 LYS 157 HE3 0.12 0.02 -0.01 -0.04 2.99 3.08 1faqA20 PHE 158 H 0.48 0.10 0.16 -0.55 8.34 8.53 1faqA20 PHE 158 HA -0.88 0.28 0.56 -0.75 4.62 3.83 1faqA20 PHE 158 HB2 -0.49 0.07 0.16 -0.04 3.15 2.85 1faqA20 PHE 158 HB3 -0.30 -0.01 0.17 -0.04 3.06 2.89 1faqA20 PHE 158 HD2 -0.05 0.05 -0.11 -0.04 7.28 7.13 1faqA20 PHE 158 HE2 -0.01 -0.01 -0.14 -0.04 7.38 7.18 1faqA20 PHE 158 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 1faqA20 LEU 159 H -0.19 0.33 -0.30 -0.55 8.37 7.67 1faqA20 LEU 159 HA -0.41 0.15 0.84 -0.75 4.35 4.18 1faqA20 LEU 159 HB2 -0.19 -0.04 -0.40 -0.04 1.64 0.97 1faqA20 LEU 159 HB3 0.08 -0.05 -0.18 -0.04 1.64 1.44 1faqA20 LEU 159 HG 0.04 0.31 -0.18 -0.04 1.64 1.77 1faqA20 LEU 159 HD13 -0.91 -0.05 -0.09 -0.04 0.93 -0.16 1faqA20 LEU 159 HD23 0.06 0.03 -0.37 -0.04 0.89 0.57 1faqA20 LEU 160 H -0.13 0.09 -0.01 -0.55 8.37 7.78 1faqA20 LEU 160 HA -0.01 0.25 0.84 -0.75 4.35 4.66 1faqA20 LEU 160 HB2 0.02 -0.07 0.14 -0.04 1.64 1.69 1faqA20 LEU 160 HB3 0.30 0.05 -0.10 -0.04 1.64 1.85 1faqA20 LEU 160 HG 0.02 -0.01 -0.27 -0.04 1.64 1.33 1faqA20 LEU 160 HD13 0.04 0.01 -0.04 -0.04 0.93 0.90 1faqA20 LEU 160 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 1faqA20 ASN 161 H -0.17 0.14 0.09 -0.55 8.53 8.05 1faqA20 ASN 161 HA -0.52 0.05 0.39 -0.75 4.76 3.92 1faqA20 ASN 161 HB2 -0.20 -0.02 0.12 -0.04 2.88 2.74 1faqA20 ASN 161 HB3 -0.14 -0.01 0.17 -0.04 2.79 2.77 1faqA20 ASN 161 HD21 -0.13 -0.03 -0.05 -0.04 7.03 6.78 1faqA20 ASN 161 HD22 -0.18 0.02 -0.15 -0.04 7.74 7.39 1faqA20 GLY 162 H -0.44 0.19 0.27 -0.55 8.43 7.90 1faqA20 GLY 162 HA2 -0.10 0.12 0.86 -0.51 4.01 4.38 1faqA20 GLY 162 HA3 -0.08 -0.02 0.36 -0.51 4.01 3.75 1faqA20 PHE 163 H -0.16 0.31 0.23 -0.55 8.34 8.17 1faqA20 PHE 163 HA -0.12 0.16 0.67 -0.75 4.62 4.58 1faqA20 PHE 163 HB2 -0.72 0.10 0.05 -0.04 3.15 2.54 1faqA20 PHE 163 HB3 -0.20 -0.04 -0.09 -0.04 3.06 2.69 1faqA20 PHE 163 HD2 -0.01 -0.09 -0.43 -0.04 7.28 6.71 1faqA20 PHE 163 HE2 0.01 -0.04 -0.06 -0.04 7.38 7.25 1faqA20 PHE 163 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.26 1faqA20 ARG 164 H 0.02 0.34 0.15 -0.55 8.46 8.41 1faqA20 ARG 164 HA 0.03 0.13 0.75 -0.75 4.34 4.50 1faqA20 ARG 164 HB2 0.01 0.11 -0.01 -0.04 1.90 1.97 1faqA20 ARG 164 HB3 0.08 -0.10 0.07 -0.04 1.80 1.80 1faqA20 ARG 164 HG2 0.26 -0.02 -0.03 -0.04 1.67 1.83 1faqA20 ARG 164 HG3 0.08 -0.03 0.04 -0.04 1.67 1.71 1faqA20 ARG 164 HD2 0.17 -0.02 -0.15 -0.04 3.22 3.19 1faqA20 ARG 164 HD3 0.22 0.02 -0.16 -0.04 3.22 3.26 1faqA20 CYS 165 H 0.14 0.14 0.18 -0.55 8.50 8.41 1faqA20 CYS 165 HA -0.15 0.11 0.45 -0.75 4.58 4.24 1faqA20 CYS 165 HB2 -0.48 0.29 0.27 -0.04 2.97 3.01 1faqA20 CYS 165 HB3 0.11 -0.26 0.37 -0.04 2.97 3.14 1faqA20 GLN 166 H -0.04 0.19 0.09 -0.55 8.47 8.16 1faqA20 GLN 166 HA 0.02 0.16 0.55 -0.75 4.36 4.33 1faqA20 GLN 166 HB2 0.01 0.05 0.08 -0.04 2.15 2.24 1faqA20 GLN 166 HB3 0.00 0.01 0.17 -0.04 2.02 2.16 1faqA20 GLN 166 HG2 0.02 0.03 0.09 -0.04 2.40 2.50 1faqA20 GLN 166 HG3 0.02 0.01 0.02 -0.04 2.39 2.39 1faqA20 GLN 166 HE21 0.01 0.00 0.09 -0.04 6.97 7.03 1faqA20 GLN 166 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 1faqA20 THR 167 H 0.04 -0.02 -0.56 -0.55 8.28 7.19 1faqA20 THR 167 HA 0.04 0.23 0.68 -0.75 4.39 4.59 1faqA20 THR 167 HB 0.05 -0.02 -0.04 -0.04 4.32 4.27 1faqA20 THR 167 HG23 0.02 0.04 0.04 -0.04 1.22 1.28 1faqA20 CYS 168 H 0.11 -0.11 0.12 -0.55 8.50 8.08 1faqA20 CYS 168 HA 0.18 0.28 0.87 -0.75 4.58 5.15 1faqA20 CYS 168 HB2 0.24 0.04 -0.01 -0.04 2.97 3.20 1faqA20 CYS 168 HB3 0.13 0.03 0.02 -0.04 2.97 3.12 1faqA20 GLY 169 H 0.12 -0.11 0.18 -0.55 8.43 8.07 1faqA20 GLY 169 HA2 0.03 0.08 0.33 -0.51 4.01 3.94 1faqA20 GLY 169 HA3 0.03 0.19 0.81 -0.51 4.01 4.53 1faqA20 TYR 170 H 0.19 -0.01 0.33 -0.55 8.29 8.26 1faqA20 TYR 170 HA 0.09 0.22 0.68 -0.75 4.56 4.80 1faqA20 TYR 170 HB2 0.22 -0.06 0.21 -0.04 3.06 3.39 1faqA20 TYR 170 HB3 0.13 -0.06 0.15 -0.04 2.98 3.15 1faqA20 TYR 170 HD2 0.48 0.02 -0.03 -0.04 7.15 7.58 1faqA20 TYR 170 HE2 0.07 0.05 -0.01 -0.04 6.85 6.92 1faqA20 LYS 171 H -0.45 0.22 0.20 -0.55 8.42 7.84 1faqA20 LYS 171 HA -0.06 0.12 0.65 -0.75 4.32 4.28 1faqA20 LYS 171 HB2 -0.25 -0.08 -0.06 -0.04 1.87 1.44 1faqA20 LYS 171 HB3 -0.31 0.14 -0.26 -0.04 1.79 1.32 1faqA20 LYS 171 HG2 -0.23 -0.04 0.12 -0.04 1.46 1.27 1faqA20 LYS 171 HG3 -0.16 0.01 0.12 -0.04 1.46 1.38 1faqA20 LYS 171 HD2 -0.14 -0.13 0.10 -0.04 1.69 1.47 1faqA20 LYS 171 HD3 -0.34 -0.00 -0.05 -0.04 1.68 1.24 1faqA20 LYS 171 HE2 -0.19 0.19 0.01 -0.04 2.99 2.97 1faqA20 LYS 171 HE3 -0.16 -0.01 0.08 -0.04 2.99 2.86 1faqA20 PHE 172 H -0.27 0.38 0.20 -0.55 8.34 8.09 1faqA20 PHE 172 HA -0.24 -0.06 0.51 -0.75 4.62 4.08 1faqA20 PHE 172 HB2 0.02 -0.14 0.09 -0.04 3.15 3.08 1faqA20 PHE 172 HB3 -0.12 0.16 -0.16 -0.04 3.06 2.89 1faqA20 PHE 172 HD2 0.14 -0.10 -0.38 -0.04 7.28 6.90 1faqA20 PHE 172 HE2 0.33 -0.09 -0.17 -0.04 7.38 7.41 1faqA20 PHE 172 HZ -0.09 -0.03 0.01 -0.04 7.32 7.17 1faqA20 HIS 173 H 0.00 0.06 0.08 -0.55 8.41 8.00 1faqA20 HIS 173 HA 0.10 0.17 0.47 -0.75 4.63 4.61 1faqA20 HIS 173 HB2 0.06 -0.16 0.21 -0.04 3.26 3.33 1faqA20 HIS 173 HB3 0.02 0.11 0.17 -0.04 3.20 3.45 1faqA20 HIS 173 HD2 -0.14 0.02 0.00 -0.04 6.97 6.80 1faqA20 HIS 173 HE1 -0.11 -0.00 0.13 -0.04 7.75 7.72 1faqA20 GLU 174 H 0.26 0.15 0.15 -0.55 8.60 8.62 1faqA20 GLU 174 HA 0.22 0.23 0.72 -0.75 4.29 4.70 1faqA20 GLU 174 HB2 0.17 0.02 0.10 -0.04 2.09 2.35 1faqA20 GLU 174 HB3 0.23 0.04 0.02 -0.04 1.99 2.24 1faqA20 GLU 174 HG2 0.09 0.04 0.04 -0.04 2.34 2.46 1faqA20 GLU 174 HG3 0.07 -0.04 0.16 -0.04 2.34 2.49 1faqA20 HIS 175 H 0.32 0.03 -0.06 -0.55 8.41 8.16 1faqA20 HIS 175 HA 0.02 0.16 0.53 -0.75 4.63 4.58 1faqA20 HIS 175 HB2 0.06 -0.08 0.03 -0.04 3.26 3.22 1faqA20 HIS 175 HB3 0.02 0.11 0.17 -0.04 3.20 3.46 1faqA20 HIS 175 HD2 -0.01 0.06 0.03 -0.04 6.97 7.00 1faqA20 HIS 175 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.71 1faqA20 CYS 176 H 0.18 0.13 -1.05 -0.55 8.50 7.22 1faqA20 CYS 176 HA -0.15 0.19 0.57 -0.75 4.58 4.44 1faqA20 CYS 176 HB2 -0.51 0.07 0.02 -0.04 2.97 2.50 1faqA20 CYS 176 HB3 -0.04 0.10 -0.01 -0.04 2.97 2.98 1faqA20 SER 177 H -0.06 0.10 -0.02 -0.55 8.46 7.94 1faqA20 SER 177 HA -0.31 0.27 0.82 -0.75 4.49 4.52 1faqA20 SER 177 HB2 0.09 -0.03 0.11 -0.04 3.95 4.09 1faqA20 SER 177 HB3 -0.16 0.03 -0.01 -0.04 3.93 3.76 1faqA20 THR 178 H -0.12 0.01 0.11 -0.55 8.28 7.73 1faqA20 THR 178 HA -0.14 0.21 0.53 -0.75 4.39 4.24 1faqA20 THR 178 HB -0.08 0.00 -0.04 -0.04 4.32 4.16 1faqA20 THR 178 HG23 -0.07 0.02 0.02 -0.04 1.22 1.14 1faqA20 LYS 179 H -0.12 -0.13 -0.25 -0.55 8.42 7.36 1faqA20 LYS 179 HA -0.06 0.12 0.42 -0.75 4.32 4.04 1faqA20 LYS 179 HB2 -0.07 -0.08 -0.03 -0.04 1.87 1.64 1faqA20 LYS 179 HB3 -0.07 0.03 -0.12 -0.04 1.79 1.59 1faqA20 LYS 179 HG2 -0.04 0.04 0.02 -0.04 1.46 1.44 1faqA20 LYS 179 HG3 -0.04 -0.03 -0.01 -0.04 1.46 1.33 1faqA20 LYS 179 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.63 1faqA20 LYS 179 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.59 1faqA20 LYS 179 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1faqA20 LYS 179 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1faqA20 VAL 180 H -0.19 -0.12 -0.59 -0.55 8.24 6.79 1faqA20 VAL 180 HA -0.02 0.04 0.36 -0.75 4.13 3.75 1faqA20 VAL 180 HB -0.20 -0.07 0.03 -0.04 2.12 1.84 1faqA20 VAL 180 HG13 -0.33 -0.03 -0.02 -0.04 0.97 0.56 1faqA20 VAL 180 HG23 0.13 0.04 -0.10 -0.04 0.95 0.98 1faqA20 PRO 181 HA 0.00 0.11 0.38 -0.51 4.44 4.42 1faqA20 PRO 181 HB2 -0.00 -0.00 0.10 -0.04 2.28 2.34 1faqA20 PRO 181 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1faqA20 PRO 181 HG2 -0.01 0.04 -0.02 -0.04 2.03 2.00 1faqA20 PRO 181 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 1faqA20 PRO 181 HD2 0.01 -0.00 0.13 -0.04 3.68 3.77 1faqA20 PRO 181 HD3 -0.01 0.35 0.31 -0.04 3.65 4.26 1faqA20 THR 182 H 0.02 0.06 0.09 -0.55 8.28 7.90 1faqA20 THR 182 HA 0.13 0.06 0.33 -0.75 4.39 4.15 1faqA20 THR 182 HB 0.00 -0.01 -0.09 -0.04 4.32 4.18 1faqA20 THR 182 HG23 0.07 0.02 -0.01 -0.04 1.22 1.26 1faqA20 MET 183 H -0.31 0.13 -0.02 -0.55 8.47 7.71 1faqA20 MET 183 HA -0.19 -0.01 0.36 -0.75 4.52 3.93 1faqA20 MET 183 HB2 -0.24 -0.06 -0.04 -0.04 2.15 1.77 1faqA20 MET 183 HB3 -0.16 0.25 -0.02 -0.04 2.03 2.06 1faqA20 MET 183 HG2 -0.34 0.24 -0.35 -0.04 2.63 2.14 1faqA20 MET 183 HG3 -1.09 -0.13 0.01 -0.04 2.56 1.31 1faqA20 MET 183 HE3 0.01 -0.02 -0.09 -0.04 2.10 1.96 1faqA20 CYS 184 H -0.16 0.17 0.05 -0.55 8.50 8.01 1faqA20 CYS 184 HA -0.12 0.08 0.43 -0.75 4.58 4.21 1faqA20 CYS 184 HB2 -0.14 0.02 -0.44 -0.04 2.97 2.37 1faqA20 CYS 184 HB3 -0.04 0.08 -0.30 -0.04 2.97 2.67 1faqA20 VAL 185 H -0.05 0.08 0.05 -0.55 8.24 7.77 1faqA20 VAL 185 HA -0.02 0.32 0.92 -0.75 4.13 4.59 1faqA20 VAL 185 HB -0.03 -0.02 0.07 -0.04 2.12 2.09 1faqA20 VAL 185 HG13 -0.02 0.00 0.10 -0.04 0.97 1.02 1faqA20 VAL 185 HG23 -0.04 0.00 0.06 -0.04 0.95 0.94 1faqA20 ASP 186 H 0.06 0.15 -0.35 -0.55 8.40 7.72 1faqA20 ASP 186 HA 0.30 0.03 0.26 -0.75 4.63 4.47 1faqA20 ASP 186 HB2 -0.74 -0.07 0.16 -0.04 2.71 2.02 1faqA20 ASP 186 HB3 -0.19 0.01 0.00 -0.04 2.70 2.48 1faqA20 TRP 187 H -0.73 0.16 0.07 -0.55 7.97 6.93 1faqA20 TRP 187 HA 0.01 0.27 0.71 -0.75 4.62 4.86 1faqA20 TRP 187 HB2 0.02 0.02 0.05 -0.04 3.23 3.28 1faqA20 TRP 187 HB3 0.04 0.03 -0.13 -0.04 3.23 3.12 1faqA20 TRP 187 HD1 0.01 0.01 0.03 -0.04 7.22 7.23 1faqA20 TRP 187 HE1 0.01 -0.00 0.02 -0.04 10.20 10.18 1faqA20 TRP 187 HE3 0.04 -0.10 -0.13 -0.04 7.59 7.36 1faqA20 TRP 187 HZ2 0.01 -0.01 0.02 -0.04 7.44 7.42 1faqA20 TRP 187 HZ3 0.03 0.11 0.08 -0.04 7.13 7.31 1faqA20 TRP 187 HH2 0.01 0.01 0.03 -0.04 7.19 7.21