============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 18 0.840 12.788 10.132 21.629 -99.200 -91.000 TYR 21 0.840 14.526 9.795 10.599 -99.200 -91.000 PHE 26 1.000 0.294 7.319 4.627 -99.200 -91.000 PHE 27 1.000 5.864 11.654 9.300 -99.200 -91.000 HIS 34 0.900 -2.739 24.846 13.545 -99.200 -91.000 HIS 39 0.900 -1.747 6.728 8.160 -99.200 -91.000 PHE 47 1.000 3.363 13.898 14.372 -99.200 -91.000 TYR 48 0.840 -1.478 19.657 18.927 -99.200 -91.000 PHE 61 1.000 10.948 10.835 7.153 -99.200 -91.000 PHE 62 1.000 8.834 14.256 -3.238 -99.200 -91.000 HIS 65 0.900 -2.273 15.843 -1.948 -99.200 -91.000 PHE 68 1.000 -2.087 12.083 1.778 -99.200 -91.000 HIS 73 0.900 15.225 4.762 3.406 -99.200 -91.000 TYR 86 0.840 -1.470 1.172 -4.159 -99.200 -91.000 PHE 87 1.000 3.398 4.731 1.567 -99.200 -91.000 HIS 92 0.900 -4.924 3.611 -0.559 -99.200 -91.000 TYR 94 0.840 -5.518 8.947 -2.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bs1A1 MET 136 HA -0.26 -0.09 0.16 -0.75 4.52 3.57 3bs1A1 MET 136 HB2 -0.12 0.00 0.00 -0.04 2.15 1.99 3bs1A1 MET 136 HB3 -0.10 -0.03 -0.08 -0.04 2.03 1.79 3bs1A1 MET 136 HG2 -0.12 0.01 -0.10 -0.04 2.63 2.39 3bs1A1 MET 136 HG3 -0.18 0.06 -0.25 -0.04 2.56 2.15 3bs1A1 MET 136 HE3 -0.11 0.00 -0.03 -0.04 2.10 1.92 3bs1A1 ASP 137 H -0.20 0.10 0.01 -0.55 8.40 7.76 3bs1A1 ASP 137 HA -0.06 0.06 0.71 -0.75 4.63 4.59 3bs1A1 ASP 137 HB2 -0.05 0.03 0.06 -0.04 2.71 2.70 3bs1A1 ASP 137 HB3 -0.06 0.00 0.12 -0.04 2.70 2.71 3bs1A1 ASN 138 H -0.05 0.22 0.17 -0.55 8.53 8.32 3bs1A1 ASN 138 HA -0.05 0.19 0.65 -0.75 4.76 4.81 3bs1A1 ASN 138 HB2 -0.03 -0.00 0.06 -0.04 2.88 2.86 3bs1A1 ASN 138 HB3 -0.03 -0.00 0.02 -0.04 2.79 2.74 3bs1A1 ASN 138 HD21 -0.04 0.01 -0.05 -0.04 7.03 6.91 3bs1A1 ASN 138 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.67 3bs1A1 SER 139 H -0.03 0.03 0.00 -0.55 8.46 7.91 3bs1A1 SER 139 HA -0.02 0.16 0.30 -0.75 4.49 4.17 3bs1A1 SER 139 HB2 -0.01 0.03 0.08 -0.04 3.95 4.00 3bs1A1 SER 139 HB3 -0.02 0.00 0.06 -0.04 3.93 3.93 3bs1A1 VAL 140 H -0.04 0.15 -0.35 -0.55 8.24 7.46 3bs1A1 VAL 140 HA -0.04 0.16 0.79 -0.75 4.13 4.28 3bs1A1 VAL 140 HB -0.02 -0.03 -0.05 -0.04 2.12 1.98 3bs1A1 VAL 140 HG13 -0.01 0.03 -0.02 -0.04 0.97 0.93 3bs1A1 VAL 140 HG23 -0.01 -0.00 -0.20 -0.04 0.95 0.70 3bs1A1 GLU 141 H -0.14 0.10 0.10 -0.55 8.60 8.12 3bs1A1 GLU 141 HA -0.25 0.14 0.44 -0.75 4.29 3.87 3bs1A1 GLU 141 HB2 -0.61 -0.11 0.14 -0.04 2.09 1.48 3bs1A1 GLU 141 HB3 -1.27 0.07 0.04 -0.04 1.99 0.79 3bs1A1 GLU 141 HG2 -0.18 0.08 0.02 -0.04 2.34 2.23 3bs1A1 GLU 141 HG3 -0.14 -0.02 0.06 -0.04 2.34 2.20 3bs1A1 THR 142 H -0.17 0.27 0.25 -0.55 8.28 8.08 3bs1A1 THR 142 HA 0.11 0.14 0.98 -0.75 4.39 4.86 3bs1A1 THR 142 HB 0.20 -0.06 -0.18 -0.04 4.32 4.24 3bs1A1 THR 142 HG23 0.01 0.07 -0.29 -0.04 1.22 0.97 3bs1A1 ILE 143 H 0.23 0.71 0.29 -0.55 8.25 8.93 3bs1A1 ILE 143 HA 0.17 0.17 0.86 -0.75 4.18 4.63 3bs1A1 ILE 143 HB 0.24 0.01 -0.06 -0.04 1.89 2.04 3bs1A1 ILE 143 HG12 -0.13 0.08 -0.35 -0.04 1.49 1.04 3bs1A1 ILE 143 HG13 -0.01 -0.00 0.05 -0.04 1.21 1.21 3bs1A1 ILE 143 HG23 0.09 0.02 -0.08 -0.04 0.93 0.92 3bs1A1 ILE 143 HD13 -0.17 -0.01 -0.09 -0.04 0.88 0.57 3bs1A1 GLU 144 H -0.06 0.19 0.10 -0.55 8.60 8.28 3bs1A1 GLU 144 HA -0.60 0.15 0.76 -0.75 4.29 3.84 3bs1A1 GLU 144 HB2 -0.58 -0.00 0.01 -0.04 2.09 1.47 3bs1A1 GLU 144 HB3 -0.21 -0.00 0.12 -0.04 1.99 1.86 3bs1A1 GLU 144 HG2 -0.31 0.01 -0.37 -0.04 2.34 1.63 3bs1A1 GLU 144 HG3 -0.89 -0.02 -0.15 -0.04 2.34 1.23 3bs1A1 LEU 145 H -0.29 0.79 0.32 -0.55 8.37 8.65 3bs1A1 LEU 145 HA -0.36 0.11 0.83 -0.75 4.35 4.18 3bs1A1 LEU 145 HB2 -0.23 0.00 0.10 -0.04 1.64 1.47 3bs1A1 LEU 145 HB3 -0.47 0.01 -0.06 -0.04 1.64 1.08 3bs1A1 LEU 145 HG -0.28 0.06 -0.18 -0.04 1.64 1.20 3bs1A1 LEU 145 HD13 -0.26 -0.01 -0.12 -0.04 0.93 0.50 3bs1A1 LEU 145 HD23 -1.05 0.02 -0.22 -0.04 0.89 -0.39 3bs1A1 LYS 146 H -0.02 0.16 0.14 -0.55 8.42 8.13 3bs1A1 LYS 146 HA -0.05 0.23 0.85 -0.75 4.32 4.59 3bs1A1 LYS 146 HB2 0.04 -0.07 0.10 -0.04 1.87 1.90 3bs1A1 LYS 146 HB3 0.01 0.19 0.01 -0.04 1.79 1.96 3bs1A1 LYS 146 HG2 -0.06 0.04 -0.14 -0.04 1.46 1.26 3bs1A1 LYS 146 HG3 -0.08 -0.07 -0.23 -0.04 1.46 1.04 3bs1A1 LYS 146 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.63 3bs1A1 LYS 146 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 3bs1A1 LYS 146 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 3bs1A1 LYS 146 HE3 -0.05 -0.01 -0.06 -0.04 2.99 2.83 3bs1A1 ARG 147 H 0.01 0.81 0.11 -0.55 8.46 8.85 3bs1A1 ARG 147 HA 0.11 0.05 0.63 -0.75 4.34 4.37 3bs1A1 ARG 147 HB2 0.03 -0.04 0.09 -0.04 1.90 1.93 3bs1A1 ARG 147 HB3 0.05 -0.04 0.06 -0.04 1.80 1.83 3bs1A1 ARG 147 HG2 0.08 0.13 0.15 -0.04 1.67 1.99 3bs1A1 ARG 147 HG3 0.04 -0.04 -0.37 -0.04 1.67 1.26 3bs1A1 ARG 147 HD2 0.03 0.04 0.04 -0.04 3.22 3.29 3bs1A1 ARG 147 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.12 3bs1A1 GLY 148 H 0.07 0.12 0.07 -0.55 8.43 8.14 3bs1A1 GLY 148 HA2 0.00 0.05 0.34 -0.51 4.01 3.89 3bs1A1 GLY 148 HA3 0.02 0.01 0.58 -0.51 4.01 4.10 3bs1A1 SER 149 H 0.01 0.11 0.22 -0.55 8.46 8.25 3bs1A1 SER 149 HA 0.00 0.15 0.52 -0.75 4.49 4.41 3bs1A1 SER 149 HB2 0.00 0.02 0.15 -0.04 3.95 4.09 3bs1A1 SER 149 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 3bs1A1 ASN 150 H 0.01 0.47 -0.17 -0.55 8.53 8.29 3bs1A1 ASN 150 HA 0.01 0.10 0.76 -0.75 4.76 4.88 3bs1A1 ASN 150 HB2 0.01 0.05 0.11 -0.04 2.88 3.01 3bs1A1 ASN 150 HB3 0.01 0.02 0.05 -0.04 2.79 2.82 3bs1A1 ASN 150 HD21 0.01 -0.04 0.02 -0.04 7.03 6.98 3bs1A1 ASN 150 HD22 0.01 0.02 0.04 -0.04 7.74 7.76 3bs1A1 SER 151 H 0.01 0.23 0.20 -0.55 8.46 8.36 3bs1A1 SER 151 HA -0.08 0.23 0.88 -0.75 4.49 4.77 3bs1A1 SER 151 HB2 0.02 -0.02 -0.00 -0.04 3.95 3.90 3bs1A1 SER 151 HB3 -0.23 -0.03 -0.11 -0.04 3.93 3.51 3bs1A1 VAL 152 H -0.14 0.77 0.27 -0.55 8.24 8.59 3bs1A1 VAL 152 HA 0.02 0.12 0.67 -0.75 4.13 4.18 3bs1A1 VAL 152 HB -0.02 0.03 -0.02 -0.04 2.12 2.07 3bs1A1 VAL 152 HG13 -0.07 0.01 -0.02 -0.04 0.97 0.85 3bs1A1 VAL 152 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 3bs1A1 TYR 153 H 0.19 0.19 0.08 -0.55 8.29 8.20 3bs1A1 TYR 153 HA -0.01 0.25 0.89 -0.75 4.56 4.93 3bs1A1 TYR 153 HB2 -0.00 -0.01 0.11 -0.04 3.06 3.12 3bs1A1 TYR 153 HB3 0.00 0.01 -0.10 -0.04 2.98 2.85 3bs1A1 TYR 153 HD2 0.00 0.00 -0.19 -0.04 7.15 6.93 3bs1A1 TYR 153 HE2 0.00 0.03 -0.10 -0.04 6.85 6.74 3bs1A1 VAL 154 H 0.07 0.72 0.30 -0.55 8.24 8.77 3bs1A1 VAL 154 HA 0.06 0.13 0.86 -0.75 4.13 4.42 3bs1A1 VAL 154 HB 0.02 0.00 0.02 -0.04 2.12 2.12 3bs1A1 VAL 154 HG13 0.01 0.05 -0.18 -0.04 0.97 0.81 3bs1A1 VAL 154 HG23 -0.04 0.02 -0.26 -0.04 0.95 0.62 3bs1A1 GLN 155 H 0.07 0.13 0.10 -0.55 8.47 8.23 3bs1A1 GLN 155 HA 0.10 0.29 0.66 -0.75 4.36 4.65 3bs1A1 GLN 155 HB2 0.07 -0.06 0.08 -0.04 2.15 2.19 3bs1A1 GLN 155 HB3 0.07 -0.02 0.01 -0.04 2.02 2.03 3bs1A1 GLN 155 HG2 0.02 0.11 -0.11 -0.04 2.40 2.38 3bs1A1 GLN 155 HG3 0.04 -0.01 0.00 -0.04 2.39 2.38 3bs1A1 GLN 155 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 3bs1A1 GLN 155 HE22 0.01 0.01 -0.06 -0.04 7.69 7.60 3bs1A1 TYR 156 H 0.21 0.65 0.21 -0.55 8.29 8.80 3bs1A1 TYR 156 HA 0.28 0.07 0.23 -0.75 4.56 4.38 3bs1A1 TYR 156 HB2 0.06 -0.04 0.11 -0.04 3.06 3.15 3bs1A1 TYR 156 HB3 0.01 0.01 -0.09 -0.04 2.98 2.87 3bs1A1 TYR 156 HD2 0.06 -0.03 -0.13 -0.04 7.15 7.01 3bs1A1 TYR 156 HE2 0.12 0.07 -0.27 -0.04 6.85 6.72 3bs1A1 ASP 157 H 0.18 0.09 -0.21 -0.55 8.40 7.91 3bs1A1 ASP 157 HA 0.13 0.23 0.43 -0.75 4.63 4.66 3bs1A1 ASP 157 HB2 0.12 -0.03 0.02 -0.04 2.71 2.78 3bs1A1 ASP 157 HB3 0.13 0.07 0.07 -0.04 2.70 2.93 3bs1A1 ASP 158 H 0.10 0.32 -0.51 -0.55 8.40 7.78 3bs1A1 ASP 158 HA 0.04 0.06 0.62 -0.75 4.63 4.59 3bs1A1 ASP 158 HB2 0.04 0.27 -0.02 -0.04 2.71 2.95 3bs1A1 ASP 158 HB3 0.00 -0.13 0.02 -0.04 2.70 2.55 3bs1A1 ILE 159 H 0.07 0.46 -0.27 -0.55 8.25 7.95 3bs1A1 ILE 159 HA -0.15 0.08 0.61 -0.75 4.18 3.96 3bs1A1 ILE 159 HB 0.01 0.17 0.05 -0.04 1.89 2.07 3bs1A1 ILE 159 HG12 -0.19 -0.06 -0.25 -0.04 1.49 0.95 3bs1A1 ILE 159 HG13 -0.01 -0.00 -0.21 -0.04 1.21 0.94 3bs1A1 ILE 159 HG23 -0.84 -0.04 -0.33 -0.04 0.93 -0.32 3bs1A1 ILE 159 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.64 3bs1A1 MET 160 H -0.23 0.82 0.40 -0.55 8.47 8.91 3bs1A1 MET 160 HA -0.05 0.07 0.60 -0.75 4.52 4.39 3bs1A1 MET 160 HB2 -0.42 0.00 0.13 -0.04 2.15 1.82 3bs1A1 MET 160 HB3 -0.65 -0.09 -0.03 -0.04 2.03 1.22 3bs1A1 MET 160 HG2 -0.09 0.11 -0.19 -0.04 2.63 2.41 3bs1A1 MET 160 HG3 -0.03 -0.03 -0.12 -0.04 2.56 2.34 3bs1A1 MET 160 HE3 0.04 0.02 -0.24 -0.04 2.10 1.87 3bs1A1 PHE 161 H -0.57 0.35 0.27 -0.55 8.34 7.84 3bs1A1 PHE 161 HA -0.14 0.13 0.61 -0.75 4.62 4.46 3bs1A1 PHE 161 HB2 0.01 0.10 0.04 -0.04 3.15 3.25 3bs1A1 PHE 161 HB3 -0.45 0.03 -0.17 -0.04 3.06 2.44 3bs1A1 PHE 161 HD2 -0.66 0.04 -0.38 -0.04 7.28 6.24 3bs1A1 PHE 161 HE2 -0.30 -0.03 -0.16 -0.04 7.38 6.85 3bs1A1 PHE 161 HZ -0.74 0.04 -0.06 -0.04 7.32 6.52 3bs1A1 PHE 162 H 0.37 0.74 0.37 -0.55 8.34 9.27 3bs1A1 PHE 162 HA 0.03 0.28 1.03 -0.75 4.62 5.20 3bs1A1 PHE 162 HB2 0.04 -0.08 0.06 -0.04 3.15 3.13 3bs1A1 PHE 162 HB3 0.03 -0.02 -0.07 -0.04 3.06 2.96 3bs1A1 PHE 162 HD2 0.08 0.03 -0.15 -0.04 7.28 7.20 3bs1A1 PHE 162 HE2 -0.66 0.02 -0.17 -0.04 7.38 6.54 3bs1A1 PHE 162 HZ -0.45 0.02 -0.14 -0.04 7.32 6.70 3bs1A1 GLU 163 H 0.20 0.54 0.33 -0.55 8.60 9.12 3bs1A1 GLU 163 HA -0.04 0.32 0.99 -0.75 4.29 4.82 3bs1A1 GLU 163 HB2 -0.24 0.05 0.16 -0.04 2.09 2.03 3bs1A1 GLU 163 HB3 0.50 -0.02 -0.04 -0.04 1.99 2.39 3bs1A1 GLU 163 HG2 0.32 0.04 0.03 -0.04 2.34 2.68 3bs1A1 GLU 163 HG3 0.09 -0.03 -0.29 -0.04 2.34 2.07 3bs1A1 SER 164 H -0.27 0.41 0.28 -0.55 8.46 8.33 3bs1A1 SER 164 HA -0.15 0.00 0.74 -0.75 4.49 4.32 3bs1A1 SER 164 HB2 -0.14 0.00 0.11 -0.04 3.95 3.88 3bs1A1 SER 164 HB3 -0.16 0.00 0.18 -0.04 3.93 3.91 3bs1A1 SER 165 H -0.15 0.69 0.35 -0.55 8.46 8.81 3bs1A1 SER 165 HA -0.07 0.09 0.59 -0.75 4.49 4.35 3bs1A1 SER 165 HB2 -0.15 -0.02 -0.29 -0.04 3.95 3.45 3bs1A1 SER 165 HB3 -0.16 0.29 -0.03 -0.04 3.93 3.99 3bs1A1 THR 166 H -0.05 0.14 0.10 -0.55 8.28 7.92 3bs1A1 THR 166 HA -0.05 0.14 0.60 -0.75 4.39 4.32 3bs1A1 THR 166 HB -0.03 0.02 0.08 -0.04 4.32 4.35 3bs1A1 THR 166 HG23 -0.02 0.01 0.03 -0.04 1.22 1.20 3bs1A1 LYS 167 H -0.08 -0.02 -0.22 -0.55 8.42 7.55 3bs1A1 LYS 167 HA -0.04 0.11 0.65 -0.75 4.32 4.28 3bs1A1 LYS 167 HB2 -0.13 -0.04 0.02 -0.04 1.87 1.68 3bs1A1 LYS 167 HB3 -0.08 0.08 -0.03 -0.04 1.79 1.72 3bs1A1 LYS 167 HG2 -0.04 0.05 -0.05 -0.04 1.46 1.38 3bs1A1 LYS 167 HG3 -0.06 -0.09 -0.02 -0.04 1.46 1.25 3bs1A1 LYS 167 HD2 -0.09 -0.01 -0.04 -0.04 1.69 1.51 3bs1A1 LYS 167 HD3 -0.06 0.04 -0.03 -0.04 1.68 1.59 3bs1A1 LYS 167 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 3bs1A1 LYS 167 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.91 3bs1A1 SER 168 H -0.01 0.12 0.14 -0.55 8.46 8.16 3bs1A1 SER 168 HA -0.04 0.03 0.28 -0.75 4.49 4.01 3bs1A1 SER 168 HB2 0.04 0.04 0.14 -0.04 3.95 4.14 3bs1A1 SER 168 HB3 0.09 -0.01 0.13 -0.04 3.93 4.11 3bs1A1 HIS 169 H -0.17 0.12 0.21 -0.55 8.41 8.02 3bs1A1 HIS 169 HA -0.05 -0.00 0.41 -0.75 4.63 4.23 3bs1A1 HIS 169 HB2 0.12 0.21 -0.14 -0.04 3.26 3.41 3bs1A1 HIS 169 HB3 0.14 -0.04 0.22 -0.04 3.20 3.47 3bs1A1 HIS 169 HD2 0.01 -0.01 0.04 -0.04 6.97 6.98 3bs1A1 HIS 169 HE1 -0.00 0.01 -0.00 -0.04 7.75 7.71 3bs1A1 ARG 170 H -0.16 0.42 -0.28 -0.55 8.46 7.89 3bs1A1 ARG 170 HA -0.40 0.21 1.16 -0.75 4.34 4.56 3bs1A1 ARG 170 HB2 -0.29 0.08 -0.04 -0.04 1.90 1.61 3bs1A1 ARG 170 HB3 -0.35 -0.03 0.02 -0.04 1.80 1.41 3bs1A1 ARG 170 HG2 -0.81 -0.08 -0.33 -0.04 1.67 0.41 3bs1A1 ARG 170 HG3 -1.24 0.03 -0.31 -0.04 1.67 0.12 3bs1A1 ARG 170 HD2 -0.32 -0.07 -0.11 -0.04 3.22 2.67 3bs1A1 ARG 170 HD3 -0.70 -0.03 -0.11 -0.04 3.22 2.34 3bs1A1 LEU 171 H -0.63 0.74 0.45 -0.55 8.37 8.39 3bs1A1 LEU 171 HA -0.24 0.08 1.03 -0.75 4.35 4.47 3bs1A1 LEU 171 HB2 -1.22 0.00 -0.09 -0.04 1.64 0.28 3bs1A1 LEU 171 HB3 -0.24 0.02 -0.06 -0.04 1.64 1.33 3bs1A1 LEU 171 HG -0.41 0.10 -0.38 -0.04 1.64 0.91 3bs1A1 LEU 171 HD13 -0.31 -0.05 -0.48 -0.04 0.93 0.05 3bs1A1 LEU 171 HD23 -0.19 -0.00 -0.20 -0.04 0.89 0.46 3bs1A1 ILE 172 H -0.04 0.73 0.28 -0.55 8.25 8.68 3bs1A1 ILE 172 HA -0.01 0.30 0.99 -0.75 4.18 4.70 3bs1A1 ILE 172 HB 0.05 -0.02 0.05 -0.04 1.89 1.92 3bs1A1 ILE 172 HG12 -0.08 0.03 -0.15 -0.04 1.49 1.24 3bs1A1 ILE 172 HG13 -0.07 -0.08 -0.34 -0.04 1.21 0.68 3bs1A1 ILE 172 HG23 -0.33 0.00 -0.28 -0.04 0.93 0.28 3bs1A1 ILE 172 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.75 3bs1A1 ALA 173 H 0.21 0.75 0.28 -0.55 8.40 9.10 3bs1A1 ALA 173 HA -0.13 0.14 0.87 -0.75 4.34 4.47 3bs1A1 ALA 173 HB3 0.04 -0.01 0.03 -0.04 1.41 1.44 3bs1A1 HIS 174 H -0.40 0.75 0.36 -0.55 8.41 8.57 3bs1A1 HIS 174 HA -0.30 0.12 0.91 -0.75 4.63 4.61 3bs1A1 HIS 174 HB2 -1.45 -0.05 0.25 -0.04 3.26 1.98 3bs1A1 HIS 174 HB3 -0.60 0.07 0.06 -0.04 3.20 2.69 3bs1A1 HIS 174 HD2 -0.48 0.16 -0.14 -0.04 6.97 6.45 3bs1A1 HIS 174 HE1 0.02 0.00 -0.05 -0.04 7.75 7.67 3bs1A1 LEU 175 H -0.17 0.68 0.33 -0.55 8.37 8.66 3bs1A1 LEU 175 HA -0.11 0.27 0.86 -0.75 4.35 4.61 3bs1A1 LEU 175 HB2 -0.08 0.10 0.08 -0.04 1.64 1.69 3bs1A1 LEU 175 HB3 -0.05 -0.14 0.15 -0.04 1.64 1.57 3bs1A1 LEU 175 HG -0.07 0.05 -0.28 -0.04 1.64 1.30 3bs1A1 LEU 175 HD13 -0.13 -0.02 -0.34 -0.04 0.93 0.40 3bs1A1 LEU 175 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 3bs1A1 ASP 176 H -0.02 0.28 0.24 -0.55 8.40 8.35 3bs1A1 ASP 176 HA 0.01 0.03 0.39 -0.75 4.63 4.31 3bs1A1 ASP 176 HB2 0.00 -0.11 0.15 -0.04 2.71 2.72 3bs1A1 ASP 176 HB3 0.02 0.04 0.05 -0.04 2.70 2.76 3bs1A1 ASN 177 H -0.02 -0.01 -0.15 -0.55 8.53 7.81 3bs1A1 ASN 177 HA 0.00 0.24 0.80 -0.75 4.76 5.05 3bs1A1 ASN 177 HB2 -0.00 -0.04 0.01 -0.04 2.88 2.81 3bs1A1 ASN 177 HB3 0.00 0.01 0.17 -0.04 2.79 2.93 3bs1A1 ASN 177 HD21 0.02 0.03 -0.08 -0.04 7.03 6.96 3bs1A1 ASN 177 HD22 0.01 -0.03 -0.06 -0.04 7.74 7.61 3bs1A1 ARG 178 H -0.05 0.26 -0.11 -0.55 8.46 8.00 3bs1A1 ARG 178 HA -0.05 0.19 0.74 -0.75 4.34 4.46 3bs1A1 ARG 178 HB2 -0.05 -0.07 -0.11 -0.04 1.90 1.62 3bs1A1 ARG 178 HB3 -0.05 0.07 0.02 -0.04 1.80 1.81 3bs1A1 ARG 178 HG2 -0.02 -0.15 -0.62 -0.04 1.67 0.84 3bs1A1 ARG 178 HG3 -0.02 -0.01 -0.12 -0.04 1.67 1.47 3bs1A1 ARG 178 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 3bs1A1 ARG 178 HD3 -0.02 0.18 0.06 -0.04 3.22 3.40 3bs1A1 GLN 179 H -0.09 0.23 0.18 -0.55 8.47 8.24 3bs1A1 GLN 179 HA -0.23 0.35 1.02 -0.75 4.36 4.75 3bs1A1 GLN 179 HB2 -0.17 -0.03 0.06 -0.04 2.15 1.97 3bs1A1 GLN 179 HB3 -0.31 -0.01 -0.06 -0.04 2.02 1.60 3bs1A1 GLN 179 HG2 -0.75 0.03 0.02 -0.04 2.40 1.66 3bs1A1 GLN 179 HG3 -0.23 -0.04 -0.34 -0.04 2.39 1.73 3bs1A1 GLN 179 HE21 -0.11 -0.00 -0.06 -0.04 6.97 6.75 3bs1A1 GLN 179 HE22 -0.26 -0.02 -0.09 -0.04 7.69 7.27 3bs1A1 ILE 180 H -0.10 0.58 0.27 -0.55 8.25 8.45 3bs1A1 ILE 180 HA -0.02 0.18 0.98 -0.75 4.18 4.57 3bs1A1 ILE 180 HB -0.01 -0.06 0.07 -0.04 1.89 1.85 3bs1A1 ILE 180 HG12 -0.03 0.08 -0.15 -0.04 1.49 1.34 3bs1A1 ILE 180 HG13 -0.06 -0.10 -0.51 -0.04 1.21 0.50 3bs1A1 ILE 180 HG23 0.02 0.01 -0.22 -0.04 0.93 0.70 3bs1A1 ILE 180 HD13 -0.06 0.00 -0.14 -0.04 0.88 0.65 3bs1A1 GLU 181 H 0.02 0.20 0.16 -0.55 8.60 8.43 3bs1A1 GLU 181 HA 0.01 0.35 1.07 -0.75 4.29 4.97 3bs1A1 GLU 181 HB2 -0.05 -0.04 0.03 -0.04 2.09 1.98 3bs1A1 GLU 181 HB3 -0.04 -0.01 0.13 -0.04 1.99 2.03 3bs1A1 GLU 181 HG2 -0.16 0.01 -0.14 -0.04 2.34 2.01 3bs1A1 GLU 181 HG3 -0.15 0.07 -0.01 -0.04 2.34 2.21 3bs1A1 PHE 182 H -0.28 0.54 0.40 -0.55 8.34 8.45 3bs1A1 PHE 182 HA -0.05 0.17 0.83 -0.75 4.62 4.82 3bs1A1 PHE 182 HB2 0.00 0.07 0.12 -0.04 3.15 3.30 3bs1A1 PHE 182 HB3 -0.02 0.04 -0.38 -0.04 3.06 2.66 3bs1A1 PHE 182 HD2 -0.02 0.17 -0.28 -0.04 7.28 7.11 3bs1A1 PHE 182 HE2 0.02 -0.04 -0.20 -0.04 7.38 7.12 3bs1A1 PHE 182 HZ -0.20 -0.02 -0.20 -0.04 7.32 6.85 3bs1A1 TYR 183 H 0.30 0.20 0.23 -0.55 8.29 8.48 3bs1A1 TYR 183 HA -0.11 0.24 1.01 -0.75 4.56 4.95 3bs1A1 TYR 183 HB2 0.03 -0.04 0.23 -0.04 3.06 3.24 3bs1A1 TYR 183 HB3 0.00 0.03 0.07 -0.04 2.98 3.05 3bs1A1 TYR 183 HD2 0.01 0.04 0.07 -0.04 7.15 7.24 3bs1A1 TYR 183 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.79 3bs1A1 GLY 184 H -0.12 0.53 0.35 -0.55 8.43 8.64 3bs1A1 GLY 184 HA2 0.05 0.06 0.34 -0.51 4.01 3.95 3bs1A1 GLY 184 HA3 0.03 0.05 0.35 -0.51 4.01 3.93 3bs1A1 ASN 185 H -0.05 0.23 0.15 -0.55 8.53 8.31 3bs1A1 ASN 185 HA -0.11 0.23 0.83 -0.75 4.76 4.95 3bs1A1 ASN 185 HB2 -0.06 -0.04 0.11 -0.04 2.88 2.85 3bs1A1 ASN 185 HB3 -0.03 0.14 -0.07 -0.04 2.79 2.79 3bs1A1 ASN 185 HD21 -0.01 0.07 0.02 -0.04 7.03 7.06 3bs1A1 ASN 185 HD22 -0.00 0.04 -0.04 -0.04 7.74 7.69 3bs1A1 LEU 186 H -0.11 0.24 0.09 -0.55 8.37 8.04 3bs1A1 LEU 186 HA -0.16 0.09 0.24 -0.75 4.35 3.76 3bs1A1 LEU 186 HB2 -0.07 0.03 0.05 -0.04 1.64 1.61 3bs1A1 LEU 186 HB3 -0.05 0.07 -0.13 -0.04 1.64 1.49 3bs1A1 LEU 186 HG -0.11 -0.05 -0.08 -0.04 1.64 1.36 3bs1A1 LEU 186 HD13 -0.07 0.02 -0.16 -0.04 0.93 0.68 3bs1A1 LEU 186 HD23 -0.03 -0.01 -0.31 -0.04 0.89 0.50 3bs1A1 LYS 187 H -0.07 0.08 -0.14 -0.55 8.42 7.73 3bs1A1 LYS 187 HA -0.04 0.12 0.40 -0.75 4.32 4.05 3bs1A1 LYS 187 HB2 -0.04 0.03 0.08 -0.04 1.87 1.90 3bs1A1 LYS 187 HB3 -0.04 -0.06 0.05 -0.04 1.79 1.70 3bs1A1 LYS 187 HG2 -0.02 0.02 -0.05 -0.04 1.46 1.37 3bs1A1 LYS 187 HG3 -0.02 0.03 -0.29 -0.04 1.46 1.14 3bs1A1 LYS 187 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.67 3bs1A1 LYS 187 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.61 3bs1A1 LYS 187 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 3bs1A1 LYS 187 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 3bs1A1 GLU 188 H -0.06 0.07 -0.24 -0.55 8.60 7.83 3bs1A1 GLU 188 HA -0.03 0.09 0.34 -0.75 4.29 3.94 3bs1A1 GLU 188 HB2 -0.03 -0.04 0.08 -0.04 2.09 2.06 3bs1A1 GLU 188 HB3 -0.06 0.05 0.09 -0.04 1.99 2.03 3bs1A1 GLU 188 HG2 -0.02 0.02 0.03 -0.04 2.34 2.33 3bs1A1 GLU 188 HG3 -0.02 0.00 0.00 -0.04 2.34 2.29 3bs1A1 LEU 189 H -0.16 0.27 -0.27 -0.55 8.37 7.66 3bs1A1 LEU 189 HA -0.26 0.05 0.37 -0.75 4.35 3.76 3bs1A1 LEU 189 HB2 -0.37 0.07 0.05 -0.04 1.64 1.34 3bs1A1 LEU 189 HB3 -0.76 -0.00 -0.08 -0.04 1.64 0.76 3bs1A1 LEU 189 HG -0.31 0.06 -0.03 -0.04 1.64 1.33 3bs1A1 LEU 189 HD13 -1.12 -0.02 -0.19 -0.04 0.93 -0.45 3bs1A1 LEU 189 HD23 -0.51 0.01 -0.08 -0.04 0.89 0.27 3bs1A1 SER 190 H -0.07 0.47 -0.17 -0.55 8.46 8.15 3bs1A1 SER 190 HA 0.12 0.13 0.35 -0.75 4.49 4.34 3bs1A1 SER 190 HB2 0.03 -0.02 0.09 -0.04 3.95 4.01 3bs1A1 SER 190 HB3 -0.01 -0.08 0.02 -0.04 3.93 3.83 3bs1A1 GLN 191 H -0.00 0.28 -0.39 -0.55 8.47 7.81 3bs1A1 GLN 191 HA 0.05 0.07 0.48 -0.75 4.36 4.22 3bs1A1 GLN 191 HB2 0.01 0.09 0.09 -0.04 2.15 2.30 3bs1A1 GLN 191 HB3 0.03 -0.05 0.06 -0.04 2.02 2.01 3bs1A1 GLN 191 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.35 3bs1A1 GLN 191 HG3 0.01 0.11 -0.01 -0.04 2.39 2.46 3bs1A1 GLN 191 HE21 0.00 -0.05 -0.05 -0.04 6.97 6.83 3bs1A1 GLN 191 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 3bs1A1 LEU 192 H 0.05 0.34 -0.41 -0.55 8.37 7.80 3bs1A1 LEU 192 HA 0.08 0.01 0.40 -0.75 4.35 4.08 3bs1A1 LEU 192 HB2 0.02 0.33 0.22 -0.04 1.64 2.16 3bs1A1 LEU 192 HB3 0.13 -0.09 -0.07 -0.04 1.64 1.57 3bs1A1 LEU 192 HG -0.02 0.03 0.02 -0.04 1.64 1.63 3bs1A1 LEU 192 HD13 -0.12 -0.03 -0.01 -0.04 0.93 0.73 3bs1A1 LEU 192 HD23 0.13 -0.01 0.05 -0.04 0.89 1.01 3bs1A1 ASP 193 H 0.18 0.47 -0.16 -0.55 8.40 8.34 3bs1A1 ASP 193 HA 0.10 0.11 0.72 -0.75 4.63 4.80 3bs1A1 ASP 193 HB2 0.18 0.11 -0.37 -0.04 2.71 2.58 3bs1A1 ASP 193 HB3 -0.15 -0.08 -0.06 -0.04 2.70 2.37 3bs1A1 ASP 194 H 0.04 0.15 0.14 -0.55 8.40 8.19 3bs1A1 ASP 194 HA 0.07 0.18 0.42 -0.75 4.63 4.55 3bs1A1 ASP 194 HB2 0.03 -0.06 0.10 -0.04 2.71 2.74 3bs1A1 ASP 194 HB3 0.03 0.05 0.04 -0.04 2.70 2.78 3bs1A1 ARG 195 H -0.16 -0.01 -0.35 -0.55 8.46 7.39 3bs1A1 ARG 195 HA -0.07 0.14 0.39 -0.75 4.34 4.05 3bs1A1 ARG 195 HB2 -0.47 -0.14 0.10 -0.04 1.90 1.35 3bs1A1 ARG 195 HB3 -0.45 0.01 0.04 -0.04 1.80 1.36 3bs1A1 ARG 195 HG2 -0.95 -0.01 -0.10 -0.04 1.67 0.58 3bs1A1 ARG 195 HG3 -1.08 0.01 -0.29 -0.04 1.67 0.27 3bs1A1 ARG 195 HD2 -0.63 0.01 -0.13 -0.04 3.22 2.44 3bs1A1 ARG 195 HD3 -1.03 -0.04 -0.06 -0.04 3.22 2.05 3bs1A1 PHE 196 H -0.04 0.36 -0.33 -0.55 8.34 7.77 3bs1A1 PHE 196 HA 0.14 0.25 0.75 -0.75 4.62 5.01 3bs1A1 PHE 196 HB2 0.02 0.17 0.19 -0.04 3.15 3.49 3bs1A1 PHE 196 HB3 0.09 -0.10 -0.18 -0.04 3.06 2.83 3bs1A1 PHE 196 HD2 -0.01 0.07 -0.16 -0.04 7.28 7.14 3bs1A1 PHE 196 HE2 -0.66 0.04 -0.13 -0.04 7.38 6.59 3bs1A1 PHE 196 HZ -0.31 -0.03 -0.06 -0.04 7.32 6.88 3bs1A1 PHE 197 H 0.38 0.60 0.32 -0.55 8.34 9.09 3bs1A1 PHE 197 HA 0.12 0.20 0.91 -0.75 4.62 5.10 3bs1A1 PHE 197 HB2 0.08 0.16 -0.11 -0.04 3.15 3.23 3bs1A1 PHE 197 HB3 0.11 -0.06 0.07 -0.04 3.06 3.14 3bs1A1 PHE 197 HD2 0.07 -0.04 -0.12 -0.04 7.28 7.16 3bs1A1 PHE 197 HE2 0.05 -0.03 -0.14 -0.04 7.38 7.21 3bs1A1 PHE 197 HZ 0.04 -0.04 -0.11 -0.04 7.32 7.17 3bs1A1 ARG 198 H -0.43 0.23 0.12 -0.55 8.46 7.83 3bs1A1 ARG 198 HA -0.11 0.18 0.76 -0.75 4.34 4.41 3bs1A1 ARG 198 HB2 -0.14 0.01 0.11 -0.04 1.90 1.84 3bs1A1 ARG 198 HB3 -0.32 0.01 0.20 -0.04 1.80 1.65 3bs1A1 ARG 198 HG2 -0.09 -0.05 -0.05 -0.04 1.67 1.43 3bs1A1 ARG 198 HG3 -0.10 -0.06 -0.18 -0.04 1.67 1.28 3bs1A1 ARG 198 HD2 -0.00 0.23 -0.06 -0.04 3.22 3.34 3bs1A1 ARG 198 HD3 -0.05 -0.06 -0.14 -0.04 3.22 2.93 3bs1A1 CYS 199 H -0.01 0.32 0.29 -0.55 8.50 8.55 3bs1A1 CYS 199 HA -0.04 0.16 0.55 -0.75 4.58 4.50 3bs1A1 CYS 199 HB2 0.19 -0.07 0.06 -0.04 2.97 3.11 3bs1A1 CYS 199 HB3 0.32 0.06 -0.01 -0.04 2.97 3.29 3bs1A1 HIS 200 H 0.09 0.48 -0.09 -0.55 8.41 8.35 3bs1A1 HIS 200 HA 0.06 -0.02 0.58 -0.75 4.63 4.50 3bs1A1 HIS 200 HB2 0.18 0.23 -0.28 -0.04 3.26 3.35 3bs1A1 HIS 200 HB3 0.43 -0.05 -0.01 -0.04 3.20 3.52 3bs1A1 HIS 200 HD2 0.14 0.08 -0.48 -0.04 6.97 6.66 3bs1A1 HIS 200 HE1 0.05 0.07 -0.00 -0.04 7.75 7.82 3bs1A1 ASN 201 H -0.34 0.15 0.13 -0.55 8.53 7.92 3bs1A1 ASN 201 HA -0.03 0.11 0.48 -0.75 4.76 4.57 3bs1A1 ASN 201 HB2 -0.14 0.00 0.16 -0.04 2.88 2.86 3bs1A1 ASN 201 HB3 -0.05 0.01 0.07 -0.04 2.79 2.78 3bs1A1 ASN 201 HD21 -0.04 0.02 0.00 -0.04 7.03 6.97 3bs1A1 ASN 201 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.65 3bs1A1 SER 202 H 0.79 0.02 -0.34 -0.55 8.46 8.38 3bs1A1 SER 202 HA -0.12 0.18 0.72 -0.75 4.49 4.52 3bs1A1 SER 202 HB2 -0.49 0.03 0.02 -0.04 3.95 3.48 3bs1A1 SER 202 HB3 -0.49 -0.03 0.18 -0.04 3.93 3.55 3bs1A1 PHE 203 H 0.21 0.41 -0.21 -0.55 8.34 8.20 3bs1A1 PHE 203 HA 0.13 0.32 1.11 -0.75 4.62 5.42 3bs1A1 PHE 203 HB2 0.06 -0.02 0.03 -0.04 3.15 3.17 3bs1A1 PHE 203 HB3 0.05 0.05 -0.05 -0.04 3.06 3.07 3bs1A1 PHE 203 HD2 -0.12 0.02 -0.06 -0.04 7.28 7.08 3bs1A1 PHE 203 HE2 -0.17 0.03 -0.01 -0.04 7.38 7.19 3bs1A1 PHE 203 HZ 0.02 0.05 0.01 -0.04 7.32 7.36 3bs1A1 VAL 204 H 0.35 0.60 0.27 -0.55 8.24 8.91 3bs1A1 VAL 204 HA 0.17 0.23 0.85 -0.75 4.13 4.63 3bs1A1 VAL 204 HB 0.27 -0.10 0.06 -0.04 2.12 2.31 3bs1A1 VAL 204 HG13 0.23 0.00 -0.41 -0.04 0.97 0.76 3bs1A1 VAL 204 HG23 0.02 0.01 -0.20 -0.04 0.95 0.73 3bs1A1 VAL 205 H 0.29 0.64 0.31 -0.55 8.24 8.93 3bs1A1 VAL 205 HA 0.36 0.11 0.89 -0.75 4.13 4.74 3bs1A1 VAL 205 HB 0.48 0.10 -0.06 -0.04 2.12 2.59 3bs1A1 VAL 205 HG13 0.27 -0.03 -0.14 -0.04 0.97 1.03 3bs1A1 VAL 205 HG23 0.33 0.04 -0.01 -0.04 0.95 1.27 3bs1A1 ASN 206 H 0.31 0.72 0.29 -0.55 8.53 9.30 3bs1A1 ASN 206 HA 0.18 0.20 0.85 -0.75 4.76 5.23 3bs1A1 ASN 206 HB2 0.33 -0.03 -0.06 -0.04 2.88 3.08 3bs1A1 ASN 206 HB3 0.18 0.17 0.26 -0.04 2.79 3.36 3bs1A1 ASN 206 HD21 -0.00 -0.21 -0.25 -0.04 7.03 6.52 3bs1A1 ASN 206 HD22 0.15 0.39 0.06 -0.04 7.74 8.29 3bs1A1 ARG 207 H 0.09 0.91 0.28 -0.55 8.46 9.19 3bs1A1 ARG 207 HA 0.14 0.01 0.33 -0.75 4.34 4.06 3bs1A1 ARG 207 HB2 0.07 -0.06 0.18 -0.04 1.90 2.05 3bs1A1 ARG 207 HB3 0.08 0.00 0.04 -0.04 1.80 1.88 3bs1A1 ARG 207 HG2 0.03 0.01 0.04 -0.04 1.67 1.71 3bs1A1 ARG 207 HG3 0.14 0.03 0.08 -0.04 1.67 1.88 3bs1A1 ARG 207 HD2 0.04 0.11 0.05 -0.04 3.22 3.38 3bs1A1 ARG 207 HD3 -0.00 -0.09 0.01 -0.04 3.22 3.10 3bs1A1 HIS 208 H 0.12 0.05 -0.32 -0.55 8.41 7.72 3bs1A1 HIS 208 HA 0.03 0.10 0.39 -0.75 4.63 4.39 3bs1A1 HIS 208 HB2 0.03 -0.01 -0.01 -0.04 3.26 3.23 3bs1A1 HIS 208 HB3 0.04 0.03 0.01 -0.04 3.20 3.23 3bs1A1 HIS 208 HD2 -0.01 0.01 -0.10 -0.04 6.97 6.82 3bs1A1 HIS 208 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 3bs1A1 ASN 209 H 0.23 0.48 -0.34 -0.55 8.53 8.35 3bs1A1 ASN 209 HA 0.16 0.21 0.87 -0.75 4.76 5.24 3bs1A1 ASN 209 HB2 0.25 0.18 0.15 -0.04 2.88 3.42 3bs1A1 ASN 209 HB3 0.28 -0.22 0.15 -0.04 2.79 2.96 3bs1A1 ASN 209 HD21 0.11 0.20 -0.08 -0.04 7.03 7.22 3bs1A1 ASN 209 HD22 0.11 0.45 -0.14 -0.04 7.74 8.11 3bs1A1 ILE 210 H 0.14 0.28 -0.16 -0.55 8.25 7.96 3bs1A1 ILE 210 HA -0.27 0.03 0.59 -0.75 4.18 3.78 3bs1A1 ILE 210 HB -0.01 0.13 0.09 -0.04 1.89 2.06 3bs1A1 ILE 210 HG12 -0.31 -0.06 -0.10 -0.04 1.49 0.98 3bs1A1 ILE 210 HG13 0.15 0.10 -0.06 -0.04 1.21 1.36 3bs1A1 ILE 210 HG23 -0.16 -0.01 -0.23 -0.04 0.93 0.49 3bs1A1 ILE 210 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 3bs1A1 GLU 211 H -0.12 0.65 0.45 -0.55 8.60 9.03 3bs1A1 GLU 211 HA -0.00 0.17 0.81 -0.75 4.29 4.51 3bs1A1 GLU 211 HB2 0.04 -0.05 -0.23 -0.04 2.09 1.80 3bs1A1 GLU 211 HB3 0.01 -0.03 -0.15 -0.04 1.99 1.78 3bs1A1 GLU 211 HG2 -0.02 -0.04 -0.26 -0.04 2.34 1.98 3bs1A1 GLU 211 HG3 -0.00 0.01 -0.00 -0.04 2.34 2.30 3bs1A1 SER 212 H -0.05 0.38 0.27 -0.55 8.46 8.52 3bs1A1 SER 212 HA -0.04 0.16 0.56 -0.75 4.49 4.42 3bs1A1 SER 212 HB2 -0.04 -0.02 0.07 -0.04 3.95 3.92 3bs1A1 SER 212 HB3 -0.05 0.12 -0.18 -0.04 3.93 3.79 3bs1A1 ILE 213 H -0.02 0.27 0.17 -0.55 8.25 8.12 3bs1A1 ILE 213 HA -0.01 0.22 1.01 -0.75 4.18 4.63 3bs1A1 ILE 213 HB -0.03 -0.02 0.05 -0.04 1.89 1.85 3bs1A1 ILE 213 HG12 -0.11 -0.00 -0.06 -0.04 1.49 1.28 3bs1A1 ILE 213 HG13 -0.08 -0.05 -0.56 -0.04 1.21 0.48 3bs1A1 ILE 213 HG23 -0.04 -0.01 -0.35 -0.04 0.93 0.48 3bs1A1 ILE 213 HD13 -0.04 0.02 -0.09 -0.04 0.88 0.73 3bs1A1 ASP 214 H 0.08 0.71 0.22 -0.55 8.40 8.86 3bs1A1 ASP 214 HA 0.02 0.13 0.84 -0.75 4.63 4.86 3bs1A1 ASP 214 HB2 0.17 0.10 0.11 -0.04 2.71 3.05 3bs1A1 ASP 214 HB3 0.08 -0.05 0.26 -0.04 2.70 2.94 3bs1A1 SER 215 H -0.00 0.30 0.02 -0.55 8.46 8.23 3bs1A1 SER 215 HA -0.00 0.10 0.31 -0.75 4.49 4.14 3bs1A1 SER 215 HB2 0.00 0.04 0.02 -0.04 3.95 3.97 3bs1A1 SER 215 HB3 -0.01 0.06 0.01 -0.04 3.93 3.96 3bs1A1 LYS 216 H 0.00 0.05 -0.14 -0.55 8.42 7.79 3bs1A1 LYS 216 HA 0.01 0.13 0.44 -0.75 4.32 4.15 3bs1A1 LYS 216 HB2 0.00 0.00 0.09 -0.04 1.87 1.93 3bs1A1 LYS 216 HB3 0.01 -0.05 0.06 -0.04 1.79 1.76 3bs1A1 LYS 216 HG2 0.01 0.04 -0.17 -0.04 1.46 1.30 3bs1A1 LYS 216 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 3bs1A1 LYS 216 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 3bs1A1 LYS 216 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 3bs1A1 LYS 216 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 3bs1A1 LYS 216 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 3bs1A1 GLU 217 H 0.01 0.02 -0.21 -0.55 8.60 7.87 3bs1A1 GLU 217 HA 0.03 0.18 0.62 -0.75 4.29 4.37 3bs1A1 GLU 217 HB2 0.02 -0.03 -0.01 -0.04 2.09 2.03 3bs1A1 GLU 217 HB3 0.04 0.04 0.06 -0.04 1.99 2.09 3bs1A1 GLU 217 HG2 0.02 -0.09 -0.03 -0.04 2.34 2.20 3bs1A1 GLU 217 HG3 0.02 0.03 -0.02 -0.04 2.34 2.33 3bs1A1 ARG 218 H 0.01 0.09 -0.46 -0.55 8.46 7.55 3bs1A1 ARG 218 HA -0.01 0.01 0.27 -0.75 4.34 3.86 3bs1A1 ARG 218 HB2 0.07 0.13 0.11 -0.04 1.90 2.16 3bs1A1 ARG 218 HB3 0.05 -0.04 0.16 -0.04 1.80 1.93 3bs1A1 ARG 218 HG2 0.03 0.04 -0.02 -0.04 1.67 1.68 3bs1A1 ARG 218 HG3 0.03 0.07 -0.32 -0.04 1.67 1.41 3bs1A1 ARG 218 HD2 0.05 -0.02 -0.34 -0.04 3.22 2.87 3bs1A1 ARG 218 HD3 0.04 -0.02 -0.06 -0.04 3.22 3.13 3bs1A1 ILE 219 H -0.07 0.31 0.05 -0.55 8.25 7.98 3bs1A1 ILE 219 HA -0.43 0.29 1.03 -0.75 4.18 4.31 3bs1A1 ILE 219 HB -0.21 -0.13 0.06 -0.04 1.89 1.57 3bs1A1 ILE 219 HG12 -0.38 0.06 -0.12 -0.04 1.49 1.01 3bs1A1 ILE 219 HG13 -0.06 0.04 -0.50 -0.04 1.21 0.65 3bs1A1 ILE 219 HG23 -1.01 0.02 -0.15 -0.04 0.93 -0.26 3bs1A1 ILE 219 HD13 -0.08 -0.01 -0.07 -0.04 0.88 0.68 3bs1A1 VAL 220 H -0.51 0.64 0.22 -0.55 8.24 8.04 3bs1A1 VAL 220 HA -0.31 0.13 0.92 -0.75 4.13 4.12 3bs1A1 VAL 220 HB -0.39 -0.10 -0.02 -0.04 2.12 1.57 3bs1A1 VAL 220 HG13 -0.58 0.02 -0.15 -0.04 0.97 0.22 3bs1A1 VAL 220 HG23 -0.15 0.01 -0.23 -0.04 0.95 0.54 3bs1A1 TYR 221 H -0.21 0.68 0.37 -0.55 8.29 8.58 3bs1A1 TYR 221 HA -0.14 0.27 0.97 -0.75 4.56 4.91 3bs1A1 TYR 221 HB2 -0.15 -0.06 0.10 -0.04 3.06 2.91 3bs1A1 TYR 221 HB3 -0.08 0.09 -0.01 -0.04 2.98 2.94 3bs1A1 TYR 221 HD2 -0.08 0.06 -0.17 -0.04 7.15 6.92 3bs1A1 TYR 221 HE2 -0.17 -0.03 -0.09 -0.04 6.85 6.53 3bs1A1 PHE 222 H 0.24 0.67 0.25 -0.55 8.34 8.95 3bs1A1 PHE 222 HA 0.07 0.24 1.05 -0.75 4.62 5.23 3bs1A1 PHE 222 HB2 0.11 -0.06 0.01 -0.04 3.15 3.17 3bs1A1 PHE 222 HB3 0.10 0.01 0.10 -0.04 3.06 3.24 3bs1A1 PHE 222 HD2 0.03 0.11 -0.38 -0.04 7.28 7.00 3bs1A1 PHE 222 HE2 -0.27 -0.01 -0.19 -0.04 7.38 6.87 3bs1A1 PHE 222 HZ -0.12 -0.07 -0.19 -0.04 7.32 6.90 3bs1A1 LYS 223 H 0.24 0.61 0.27 -0.55 8.42 8.98 3bs1A1 LYS 223 HA 0.09 0.06 0.35 -0.75 4.32 4.07 3bs1A1 LYS 223 HB2 0.07 -0.01 0.12 -0.04 1.87 2.01 3bs1A1 LYS 223 HB3 0.09 0.12 0.10 -0.04 1.79 2.06 3bs1A1 LYS 223 HG2 0.14 -0.00 0.12 -0.04 1.46 1.68 3bs1A1 LYS 223 HG3 0.09 -0.01 -0.13 -0.04 1.46 1.37 3bs1A1 LYS 223 HD2 0.06 -0.02 0.01 -0.04 1.69 1.70 3bs1A1 LYS 223 HD3 0.09 0.08 0.04 -0.04 1.68 1.85 3bs1A1 LYS 223 HE2 0.08 0.07 -0.01 -0.04 2.99 3.09 3bs1A1 LYS 223 HE3 0.06 -0.05 -0.03 -0.04 2.99 2.93 3bs1A1 ASN 224 H 0.19 0.02 -0.33 -0.55 8.53 7.86 3bs1A1 ASN 224 HA 0.08 0.19 0.70 -0.75 4.76 4.98 3bs1A1 ASN 224 HB2 0.07 0.16 0.24 -0.04 2.88 3.31 3bs1A1 ASN 224 HB3 0.08 -0.06 0.09 -0.04 2.79 2.85 3bs1A1 ASN 224 HD21 0.05 -0.11 -0.07 -0.04 7.03 6.86 3bs1A1 ASN 224 HD22 0.04 0.54 0.16 -0.04 7.74 8.43 3bs1A1 LYS 225 H 0.17 0.56 -0.31 -0.55 8.42 8.28 3bs1A1 LYS 225 HA 0.16 0.06 0.31 -0.75 4.32 4.09 3bs1A1 LYS 225 HB2 0.10 0.19 0.22 -0.04 1.87 2.34 3bs1A1 LYS 225 HB3 0.11 -0.08 0.13 -0.04 1.79 1.91 3bs1A1 LYS 225 HG2 0.07 -0.01 -0.55 -0.04 1.46 0.93 3bs1A1 LYS 225 HG3 0.06 -0.04 -0.09 -0.04 1.46 1.35 3bs1A1 LYS 225 HD2 0.05 -0.05 -0.00 -0.04 1.69 1.64 3bs1A1 LYS 225 HD3 0.06 0.07 -0.05 -0.04 1.68 1.72 3bs1A1 LYS 225 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 3bs1A1 LYS 225 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 3bs1A1 GLU 226 H 0.20 0.01 -0.46 -0.55 8.60 7.80 3bs1A1 GLU 226 HA 0.15 0.13 0.67 -0.75 4.29 4.48 3bs1A1 GLU 226 HB2 0.25 -0.09 -0.04 -0.04 2.09 2.16 3bs1A1 GLU 226 HB3 0.24 0.03 0.04 -0.04 1.99 2.26 3bs1A1 GLU 226 HG2 0.12 0.02 -0.00 -0.04 2.34 2.43 3bs1A1 GLU 226 HG3 0.12 0.10 -0.07 -0.04 2.34 2.45 3bs1A1 HIS 227 H -0.23 0.22 0.21 -0.55 8.41 8.06 3bs1A1 HIS 227 HA -0.14 0.27 0.75 -0.75 4.63 4.76 3bs1A1 HIS 227 HB2 -0.90 0.05 0.05 -0.04 3.26 2.42 3bs1A1 HIS 227 HB3 -0.53 0.02 -0.15 -0.04 3.20 2.49 3bs1A1 HIS 227 HD2 -0.92 0.01 -0.27 -0.04 6.97 5.75 3bs1A1 HIS 227 HE1 0.04 0.00 -0.02 -0.04 7.75 7.72 3bs1A1 CYS 228 H -0.49 0.50 0.29 -0.55 8.50 8.25 3bs1A1 CYS 228 HA -0.90 0.14 0.50 -0.75 4.58 3.57 3bs1A1 CYS 228 HB2 -1.91 -0.07 0.14 -0.04 2.97 1.10 3bs1A1 CYS 228 HB3 -1.99 0.05 -0.14 -0.04 2.97 0.84 3bs1A1 TYR 229 H -1.54 0.12 0.14 -0.55 8.29 6.46 3bs1A1 TYR 229 HA -0.29 0.32 1.08 -0.75 4.56 4.91 3bs1A1 TYR 229 HB2 -0.40 -0.11 0.06 -0.04 3.06 2.56 3bs1A1 TYR 229 HB3 -0.13 0.14 0.07 -0.04 2.98 3.01 3bs1A1 TYR 229 HD2 -0.25 0.07 -0.01 -0.04 7.15 6.92 3bs1A1 TYR 229 HE2 -0.04 0.02 -0.08 -0.04 6.85 6.71 3bs1A1 ALA 230 H 0.00 0.80 0.33 -0.55 8.40 8.98 3bs1A1 ALA 230 HA 0.16 0.17 0.73 -0.75 4.34 4.65 3bs1A1 ALA 230 HB3 0.05 -0.01 0.01 -0.04 1.41 1.41 3bs1A1 SER 231 H 0.16 0.63 0.40 -0.55 8.46 9.11 3bs1A1 SER 231 HA 0.13 0.19 0.66 -0.75 4.49 4.71 3bs1A1 SER 231 HB2 -0.10 -0.03 0.19 -0.04 3.95 3.97 3bs1A1 SER 231 HB3 -0.30 -0.07 0.20 -0.04 3.93 3.72 3bs1A1 VAL 232 H 0.03 0.17 0.21 -0.55 8.24 8.10 3bs1A1 VAL 232 HA 0.04 0.15 0.43 -0.75 4.13 3.99 3bs1A1 VAL 232 HB 0.01 -0.07 0.17 -0.04 2.12 2.19 3bs1A1 VAL 232 HG13 0.02 0.02 -0.07 -0.04 0.97 0.90 3bs1A1 VAL 232 HG23 0.03 0.03 0.10 -0.04 0.95 1.06 3bs1A1 ARG 233 H 0.00 0.02 -0.14 -0.55 8.46 7.79 3bs1A1 ARG 233 HA 0.02 0.17 0.42 -0.75 4.34 4.20 3bs1A1 ARG 233 HB2 -0.01 -0.05 0.02 -0.04 1.90 1.83 3bs1A1 ARG 233 HB3 0.01 0.07 0.07 -0.04 1.80 1.91 3bs1A1 ARG 233 HG2 0.01 0.07 0.00 -0.04 1.67 1.71 3bs1A1 ARG 233 HG3 -0.00 -0.10 0.01 -0.04 1.67 1.53 3bs1A1 ARG 233 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.13 3bs1A1 ARG 233 HD3 -0.01 0.04 0.01 -0.04 3.22 3.22 3bs1A1 ASN 234 H 0.05 0.17 -0.40 -0.55 8.53 7.81 3bs1A1 ASN 234 HA 0.14 0.26 0.90 -0.75 4.76 5.30 3bs1A1 ASN 234 HB2 0.08 0.14 -0.04 -0.04 2.88 3.02 3bs1A1 ASN 234 HB3 0.11 0.10 0.04 -0.04 2.79 3.00 3bs1A1 ASN 234 HD21 -0.07 -0.07 -0.22 -0.04 7.03 6.64 3bs1A1 ASN 234 HD22 -0.07 -0.01 -0.55 -0.04 7.74 7.07 3bs1A1 VAL 235 H 0.08 0.44 0.01 -0.55 8.24 8.22 3bs1A1 VAL 235 HA 0.12 0.02 0.26 -0.75 4.13 3.78 3bs1A1 VAL 235 HB 0.06 0.09 -0.02 -0.04 2.12 2.21 3bs1A1 VAL 235 HG13 0.04 0.05 0.02 -0.04 0.97 1.03 3bs1A1 VAL 235 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 3bs1A1 LYS 236 H 0.06 0.17 -0.30 -0.55 8.42 7.79 3bs1A1 LYS 236 HA 0.01 0.07 0.29 -0.75 4.32 3.94 3bs1A1 LYS 236 HB2 0.03 0.04 -0.02 -0.04 1.87 1.88 3bs1A1 LYS 236 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 3bs1A1 LYS 236 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 3bs1A1 LYS 236 HG3 0.02 -0.00 0.00 -0.04 1.46 1.44 3bs1A1 LYS 236 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 3bs1A1 LYS 236 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 3bs1A1 LYS 236 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3bs1A1 LYS 236 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 3bs1A1 LYS 237 H 0.08 0.36 -0.50 -0.55 8.42 7.80 3bs1A1 LYS 237 HA -0.07 0.12 0.58 -0.75 4.32 4.20 3bs1A1 LYS 237 HB2 0.26 0.13 0.06 -0.04 1.87 2.27 3bs1A1 LYS 237 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 3bs1A1 LYS 237 HG2 0.03 0.00 -0.04 -0.04 1.46 1.42 3bs1A1 LYS 237 HG3 0.06 -0.12 -0.17 -0.04 1.46 1.19 3bs1A1 LYS 237 HD2 0.14 0.07 0.07 -0.04 1.69 1.93 3bs1A1 LYS 237 HD3 0.13 -0.02 0.02 -0.04 1.68 1.76 3bs1A1 LYS 237 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 3bs1A1 LYS 237 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 3bs1A1 ILE 238 H -0.05 0.34 -0.35 -0.55 8.25 7.64 3bs1A1 ILE 238 HA -0.70 0.05 0.16 -0.75 4.18 2.94 3bs1A1 ILE 238 HB -0.03 0.09 0.02 -0.04 1.89 1.93 3bs1A1 ILE 238 HG12 0.34 -0.07 -0.07 -0.04 1.49 1.65 3bs1A1 ILE 238 HG13 0.22 0.10 -0.00 -0.04 1.21 1.49 3bs1A1 ILE 238 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3bs1A1 ILE 238 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.85