============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 14 1.000 17.652 23.165 2.965 -99.200 -91.000 TYR 17 0.840 19.116 28.527 3.611 -99.200 -91.000 PHE 21 1.000 22.037 30.126 -1.446 -99.200 -91.000 TYR 22 0.840 18.978 27.559 -5.411 -99.200 -91.000 TRP 37 1.040 31.551 25.567 -8.810 -99.200 -91.000 TRP6 37 1.020 33.407 24.958 -7.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a43A1 THR 148 HA -0.04 -0.05 0.22 -0.75 4.39 3.77 1a43A1 THR 148 HB -0.02 0.02 0.13 -0.04 4.32 4.40 1a43A1 THR 148 HG23 -0.04 -0.04 -0.04 -0.04 1.22 1.06 1a43A1 SER 149 H -0.04 0.19 0.03 -0.55 8.46 8.09 1a43A1 SER 149 HA -0.02 0.18 0.75 -0.75 4.49 4.65 1a43A1 SER 149 HB2 -0.02 0.00 0.16 -0.04 3.95 4.05 1a43A1 SER 149 HB3 -0.02 0.05 0.04 -0.04 3.93 3.96 1a43A1 ILE 150 H -0.05 0.16 -0.45 -0.55 8.25 7.36 1a43A1 ILE 150 HA -0.12 0.17 0.50 -0.75 4.18 3.97 1a43A1 ILE 150 HB -0.17 -0.01 -0.00 -0.04 1.89 1.67 1a43A1 ILE 150 HG12 -0.35 -0.04 -0.06 -0.04 1.49 1.00 1a43A1 ILE 150 HG13 -0.18 0.06 -0.04 -0.04 1.21 1.01 1a43A1 ILE 150 HG23 -0.04 0.02 -0.11 -0.04 0.93 0.76 1a43A1 ILE 150 HD13 -0.90 0.00 0.01 -0.04 0.88 -0.06 1a43A1 LEU 151 H -0.01 0.14 -0.16 -0.55 8.37 7.80 1a43A1 LEU 151 HA 0.06 0.09 0.26 -0.75 4.35 4.00 1a43A1 LEU 151 HB2 0.01 0.02 0.03 -0.04 1.64 1.65 1a43A1 LEU 151 HB3 0.02 0.04 -0.02 -0.04 1.64 1.64 1a43A1 LEU 151 HG 0.02 -0.04 0.02 -0.04 1.64 1.59 1a43A1 LEU 151 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 1a43A1 LEU 151 HD23 0.04 0.01 -0.00 -0.04 0.89 0.90 1a43A1 ASP 152 H 0.01 0.14 -0.87 -0.55 8.40 7.14 1a43A1 ASP 152 HA 0.03 0.17 0.66 -0.75 4.63 4.74 1a43A1 ASP 152 HB2 0.01 0.12 0.01 -0.04 2.71 2.81 1a43A1 ASP 152 HB3 0.02 -0.03 0.12 -0.04 2.70 2.76 1a43A1 ILE 153 H 0.07 0.58 -0.30 -0.55 8.25 8.05 1a43A1 ILE 153 HA 0.10 0.09 0.84 -0.75 4.18 4.46 1a43A1 ILE 153 HB 0.18 0.03 0.20 -0.04 1.89 2.27 1a43A1 ILE 153 HG12 -0.02 0.02 0.06 -0.04 1.49 1.51 1a43A1 ILE 153 HG13 -0.08 -0.02 0.06 -0.04 1.21 1.12 1a43A1 ILE 153 HG23 0.20 -0.02 -0.21 -0.04 0.93 0.85 1a43A1 ILE 153 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 1a43A1 ARG 154 H 0.10 0.22 0.06 -0.55 8.46 8.29 1a43A1 ARG 154 HA 0.08 0.37 0.93 -0.75 4.34 4.97 1a43A1 ARG 154 HB2 0.02 -0.08 -0.01 -0.04 1.90 1.80 1a43A1 ARG 154 HB3 -0.02 0.07 -0.06 -0.04 1.80 1.74 1a43A1 ARG 154 HG2 0.04 0.07 -0.05 -0.04 1.67 1.69 1a43A1 ARG 154 HG3 0.05 -0.01 -0.30 -0.04 1.67 1.38 1a43A1 ARG 154 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.08 1a43A1 ARG 154 HD3 0.00 -0.00 -0.06 -0.04 3.22 3.12 1a43A1 GLN 155 H -0.37 0.70 0.26 -0.55 8.47 8.51 1a43A1 GLN 155 HA -0.18 -0.04 0.56 -0.75 4.36 3.95 1a43A1 GLN 155 HB2 -1.55 0.10 0.21 -0.04 2.15 0.87 1a43A1 GLN 155 HB3 -0.40 -0.12 0.19 -0.04 2.02 1.65 1a43A1 GLN 155 HG2 -0.11 0.21 -0.05 -0.04 2.40 2.41 1a43A1 GLN 155 HG3 -0.13 -0.07 -0.01 -0.04 2.39 2.14 1a43A1 GLN 155 HE21 0.17 -0.07 0.06 -0.04 6.97 7.09 1a43A1 GLN 155 HE22 0.11 0.34 -0.12 -0.04 7.69 7.98 1a43A1 GLY 156 H -0.02 0.03 0.17 -0.55 8.43 8.08 1a43A1 GLY 156 HA2 -0.02 0.17 0.41 -0.51 4.01 4.07 1a43A1 GLY 156 HA3 -0.00 -0.04 0.35 -0.51 4.01 3.81 1a43A1 PRO 157 HA -0.02 0.09 0.46 -0.51 4.44 4.47 1a43A1 PRO 157 HB2 -0.01 0.04 0.02 -0.04 2.28 2.29 1a43A1 PRO 157 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 1a43A1 PRO 157 HG2 -0.00 -0.07 0.09 -0.04 2.03 2.02 1a43A1 PRO 157 HG3 -0.00 0.08 0.09 -0.04 2.03 2.15 1a43A1 PRO 157 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 1a43A1 PRO 157 HD3 -0.01 0.20 0.20 -0.04 3.65 4.00 1a43A1 LYS 158 H 0.00 0.06 -0.22 -0.55 8.42 7.71 1a43A1 LYS 158 HA 0.01 0.24 0.78 -0.75 4.32 4.59 1a43A1 LYS 158 HB2 0.01 -0.03 0.02 -0.04 1.87 1.83 1a43A1 LYS 158 HB3 0.01 0.01 0.17 -0.04 1.79 1.93 1a43A1 LYS 158 HG2 0.00 -0.05 -0.29 -0.04 1.46 1.07 1a43A1 LYS 158 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.38 1a43A1 LYS 158 HD2 0.00 -0.03 0.03 -0.04 1.69 1.66 1a43A1 LYS 158 HD3 0.00 0.14 0.08 -0.04 1.68 1.86 1a43A1 LYS 158 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1a43A1 LYS 158 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1a43A1 GLU 159 H 0.01 0.27 -0.38 -0.55 8.60 7.94 1a43A1 GLU 159 HA 0.03 0.15 0.64 -0.75 4.29 4.36 1a43A1 GLU 159 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 1a43A1 GLU 159 HB3 0.01 0.02 0.14 -0.04 1.99 2.12 1a43A1 GLU 159 HG2 0.08 0.10 -0.16 -0.04 2.34 2.33 1a43A1 GLU 159 HG3 0.05 0.03 0.06 -0.04 2.34 2.44 1a43A1 PRO 160 HA 0.09 0.16 0.53 -0.51 4.44 4.71 1a43A1 PRO 160 HB2 0.07 -0.23 0.12 -0.04 2.28 2.19 1a43A1 PRO 160 HB3 0.06 0.12 0.15 -0.04 2.02 2.31 1a43A1 PRO 160 HG2 0.04 0.03 0.13 -0.04 2.03 2.19 1a43A1 PRO 160 HG3 0.04 0.15 0.12 -0.04 2.03 2.30 1a43A1 PRO 160 HD2 0.05 -0.01 0.24 -0.04 3.68 3.92 1a43A1 PRO 160 HD3 0.04 0.23 0.32 -0.04 3.65 4.20 1a43A1 PHE 161 H 0.24 0.32 0.24 -0.55 8.34 8.58 1a43A1 PHE 161 HA 0.15 0.07 0.34 -0.75 4.62 4.43 1a43A1 PHE 161 HB2 0.05 0.14 0.20 -0.04 3.15 3.50 1a43A1 PHE 161 HB3 0.06 0.02 0.06 -0.04 3.06 3.15 1a43A1 PHE 161 HD2 0.10 -0.03 -0.08 -0.04 7.28 7.23 1a43A1 PHE 161 HE2 0.14 0.04 -0.16 -0.04 7.38 7.36 1a43A1 PHE 161 HZ 0.03 0.02 -0.15 -0.04 7.32 7.18 1a43A1 ARG 162 H 0.15 0.12 -0.26 -0.55 8.46 7.92 1a43A1 ARG 162 HA -0.01 0.06 0.37 -0.75 4.34 4.01 1a43A1 ARG 162 HB2 0.08 0.06 0.08 -0.04 1.90 2.08 1a43A1 ARG 162 HB3 0.06 -0.03 0.08 -0.04 1.80 1.86 1a43A1 ARG 162 HG2 0.02 -0.01 -0.22 -0.04 1.67 1.42 1a43A1 ARG 162 HG3 0.03 0.00 0.00 -0.04 1.67 1.66 1a43A1 ARG 162 HD2 0.03 0.03 -0.01 -0.04 3.22 3.23 1a43A1 ARG 162 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 1a43A1 ASP 163 H 0.05 0.21 -0.15 -0.55 8.40 7.97 1a43A1 ASP 163 HA 0.01 0.02 0.41 -0.75 4.63 4.32 1a43A1 ASP 163 HB2 0.05 0.13 0.11 -0.04 2.71 2.96 1a43A1 ASP 163 HB3 0.04 0.01 -0.01 -0.04 2.70 2.70 1a43A1 TYR 164 H 0.10 0.42 -0.24 -0.55 8.29 8.02 1a43A1 TYR 164 HA -0.04 0.05 0.40 -0.75 4.56 4.22 1a43A1 TYR 164 HB2 -0.03 -0.08 0.04 -0.04 3.06 2.95 1a43A1 TYR 164 HB3 -0.18 0.11 0.11 -0.04 2.98 2.98 1a43A1 TYR 164 HD2 -0.23 -0.03 -0.12 -0.04 7.15 6.73 1a43A1 TYR 164 HE2 0.03 0.16 -0.19 -0.04 6.85 6.82 1a43A1 VAL 165 H -0.27 0.47 -0.30 -0.55 8.24 7.59 1a43A1 VAL 165 HA -0.50 0.03 0.41 -0.75 4.13 3.32 1a43A1 VAL 165 HB -0.17 0.21 0.20 -0.04 2.12 2.31 1a43A1 VAL 165 HG13 0.12 -0.03 -0.10 -0.04 0.97 0.91 1a43A1 VAL 165 HG23 -0.76 0.07 -0.01 -0.04 0.95 0.21 1a43A1 ASP 166 H -0.04 0.44 -0.02 -0.55 8.40 8.22 1a43A1 ASP 166 HA 0.06 -0.01 0.40 -0.75 4.63 4.32 1a43A1 ASP 166 HB2 0.01 0.13 0.14 -0.04 2.71 2.94 1a43A1 ASP 166 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 1a43A1 ARG 167 H -0.02 0.47 -0.33 -0.55 8.46 8.02 1a43A1 ARG 167 HA -0.00 0.02 0.47 -0.75 4.34 4.08 1a43A1 ARG 167 HB2 0.05 0.16 0.04 -0.04 1.90 2.10 1a43A1 ARG 167 HB3 0.03 -0.03 0.06 -0.04 1.80 1.83 1a43A1 ARG 167 HG2 0.02 -0.09 -0.01 -0.04 1.67 1.55 1a43A1 ARG 167 HG3 0.03 0.39 0.08 -0.04 1.67 2.13 1a43A1 ARG 167 HD2 0.04 -0.01 0.00 -0.04 3.22 3.21 1a43A1 ARG 167 HD3 0.04 -0.06 -0.02 -0.04 3.22 3.14 1a43A1 PHE 168 H -0.06 0.32 -0.37 -0.55 8.34 7.68 1a43A1 PHE 168 HA -0.22 0.12 0.58 -0.75 4.62 4.34 1a43A1 PHE 168 HB2 -0.68 0.21 0.11 -0.04 3.15 2.75 1a43A1 PHE 168 HB3 -0.67 -0.00 0.17 -0.04 3.06 2.51 1a43A1 PHE 168 HD2 -0.73 0.05 -0.10 -0.04 7.28 6.46 1a43A1 PHE 168 HE2 -0.15 0.03 -0.19 -0.04 7.38 7.02 1a43A1 PHE 168 HZ -0.06 -0.11 -0.15 -0.04 7.32 6.96 1a43A1 TYR 169 H 0.03 0.59 0.09 -0.55 8.29 8.46 1a43A1 TYR 169 HA -0.06 0.02 0.51 -0.75 4.56 4.28 1a43A1 TYR 169 HB2 -0.01 0.11 0.09 -0.04 3.06 3.21 1a43A1 TYR 169 HB3 -0.01 -0.03 0.05 -0.04 2.98 2.95 1a43A1 TYR 169 HD2 0.01 0.06 0.01 -0.04 7.15 7.19 1a43A1 TYR 169 HE2 0.03 0.00 -0.02 -0.04 6.85 6.82 1a43A1 LYS 170 H 0.02 0.41 -0.32 -0.55 8.42 7.98 1a43A1 LYS 170 HA 0.02 0.02 0.47 -0.75 4.32 4.08 1a43A1 LYS 170 HB2 0.02 0.46 0.23 -0.04 1.87 2.54 1a43A1 LYS 170 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 1a43A1 LYS 170 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.41 1a43A1 LYS 170 HG3 0.01 -0.05 0.08 -0.04 1.46 1.46 1a43A1 LYS 170 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 1a43A1 LYS 170 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1a43A1 LYS 170 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1a43A1 LYS 170 HE3 0.00 -0.02 0.01 -0.04 2.99 2.93 1a43A1 THR 171 H -0.11 0.29 -0.54 -0.55 8.28 7.37 1a43A1 THR 171 HA -0.07 0.06 0.46 -0.75 4.39 4.09 1a43A1 THR 171 HB -0.25 0.19 0.10 -0.04 4.32 4.31 1a43A1 THR 171 HG23 -0.12 -0.02 -0.14 -0.04 1.22 0.90 1a43A1 LEU 172 H -0.16 0.26 -0.21 -0.55 8.37 7.71 1a43A1 LEU 172 HA -0.12 0.05 0.42 -0.75 4.35 3.94 1a43A1 LEU 172 HB2 -0.10 0.05 0.18 -0.04 1.64 1.73 1a43A1 LEU 172 HB3 0.02 0.01 -0.05 -0.04 1.64 1.58 1a43A1 LEU 172 HG -0.06 -0.07 -0.03 -0.04 1.64 1.44 1a43A1 LEU 172 HD13 -0.37 0.04 -0.06 -0.04 0.93 0.50 1a43A1 LEU 172 HD23 -0.14 -0.00 -0.08 -0.04 0.89 0.63 1a43A1 ARG 173 H -0.01 0.44 -0.25 -0.55 8.46 8.10 1a43A1 ARG 173 HA 0.01 0.03 0.38 -0.75 4.34 4.00 1a43A1 ARG 173 HB2 -0.00 0.09 0.14 -0.04 1.90 2.09 1a43A1 ARG 173 HB3 0.00 -0.02 -0.00 -0.04 1.80 1.74 1a43A1 ARG 173 HG2 0.02 -0.06 0.03 -0.04 1.67 1.62 1a43A1 ARG 173 HG3 0.04 0.35 0.14 -0.04 1.67 2.16 1a43A1 ARG 173 HD2 0.01 0.03 0.06 -0.04 3.22 3.28 1a43A1 ARG 173 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 1a43A1 ALA 174 H -0.02 0.34 -0.14 -0.55 8.40 8.03 1a43A1 ALA 174 HA -0.01 0.01 0.35 -0.75 4.34 3.93 1a43A1 ALA 174 HB3 -0.03 0.04 0.10 -0.04 1.41 1.49 1a43A1 GLU 175 H -0.04 0.32 -0.49 -0.55 8.60 7.84 1a43A1 GLU 175 HA -0.03 0.11 0.59 -0.75 4.29 4.22 1a43A1 GLU 175 HB2 -0.06 0.03 0.08 -0.04 2.09 2.10 1a43A1 GLU 175 HB3 -0.04 -0.05 0.14 -0.04 1.99 2.01 1a43A1 GLU 175 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.27 1a43A1 GLU 175 HG3 -0.05 0.05 -0.04 -0.04 2.34 2.26 1a43A1 GLN 176 H -0.02 0.68 -0.63 -0.55 8.47 7.96 1a43A1 GLN 176 HA -0.00 0.04 0.37 -0.75 4.36 4.01 1a43A1 GLN 176 HB2 -0.01 0.04 0.02 -0.04 2.15 2.16 1a43A1 GLN 176 HB3 -0.00 -0.12 0.12 -0.04 2.02 1.98 1a43A1 GLN 176 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.35 1a43A1 GLN 176 HG3 -0.01 0.19 -0.13 -0.04 2.39 2.39 1a43A1 GLN 176 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.88 1a43A1 GLN 176 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 1a43A1 ALA 177 H -0.01 0.54 -0.04 -0.55 8.40 8.35 1a43A1 ALA 177 HA 0.00 0.03 0.55 -0.75 4.34 4.17 1a43A1 ALA 177 HB3 0.01 -0.04 0.03 -0.04 1.41 1.36 1a43A1 SER 178 H 0.02 0.09 0.21 -0.55 8.46 8.24 1a43A1 SER 178 HA 0.02 0.19 0.49 -0.75 4.49 4.45 1a43A1 SER 178 HB2 0.03 -0.05 0.20 -0.04 3.95 4.09 1a43A1 SER 178 HB3 0.02 0.18 0.18 -0.04 3.93 4.26 1a43A1 GLN 179 H 0.03 0.20 0.16 -0.55 8.47 8.33 1a43A1 GLN 179 HA 0.06 0.13 0.41 -0.75 4.36 4.21 1a43A1 GLN 179 HB2 0.03 0.07 0.13 -0.04 2.15 2.33 1a43A1 GLN 179 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 1a43A1 GLN 179 HG2 0.02 0.04 -0.01 -0.04 2.40 2.41 1a43A1 GLN 179 HG3 0.04 -0.02 -0.06 -0.04 2.39 2.31 1a43A1 GLN 179 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 1a43A1 GLN 179 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1a43A1 GLU 180 H 0.07 0.06 -0.20 -0.55 8.60 7.99 1a43A1 GLU 180 HA 0.13 0.12 0.35 -0.75 4.29 4.15 1a43A1 GLU 180 HB2 0.09 0.03 0.08 -0.04 2.09 2.24 1a43A1 GLU 180 HB3 0.08 -0.03 0.04 -0.04 1.99 2.05 1a43A1 GLU 180 HG2 0.29 -0.00 -0.15 -0.04 2.34 2.43 1a43A1 GLU 180 HG3 0.19 0.03 0.02 -0.04 2.34 2.54 1a43A1 VAL 181 H 0.09 0.07 -0.28 -0.55 8.24 7.57 1a43A1 VAL 181 HA 0.14 0.08 0.42 -0.75 4.13 4.01 1a43A1 VAL 181 HB 0.05 0.07 0.11 -0.04 2.12 2.32 1a43A1 VAL 181 HG13 0.04 0.02 -0.11 -0.04 0.97 0.88 1a43A1 VAL 181 HG23 -0.00 0.01 0.06 -0.04 0.95 0.98 1a43A1 LYS 182 H 0.12 0.48 -0.25 -0.55 8.42 8.21 1a43A1 LYS 182 HA 0.20 0.00 0.25 -0.75 4.32 4.02 1a43A1 LYS 182 HB2 0.13 0.11 0.08 -0.04 1.87 2.16 1a43A1 LYS 182 HB3 0.28 -0.04 0.01 -0.04 1.79 2.00 1a43A1 LYS 182 HG2 0.16 -0.07 -0.04 -0.04 1.46 1.48 1a43A1 LYS 182 HG3 0.10 0.26 -0.11 -0.04 1.46 1.67 1a43A1 LYS 182 HD2 0.23 -0.05 -0.03 -0.04 1.69 1.80 1a43A1 LYS 182 HD3 0.11 0.05 -0.09 -0.04 1.68 1.71 1a43A1 LYS 182 HE2 0.05 -0.02 -0.11 -0.04 2.99 2.87 1a43A1 LYS 182 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1a43A1 ASN 183 H 0.17 0.36 -0.47 -0.55 8.53 8.05 1a43A1 ASN 183 HA 0.09 0.02 0.36 -0.75 4.76 4.47 1a43A1 ASN 183 HB2 0.10 0.16 0.11 -0.04 2.88 3.21 1a43A1 ASN 183 HB3 -0.03 -0.03 0.02 -0.04 2.79 2.71 1a43A1 ASN 183 HD21 0.04 -0.07 -0.08 -0.04 7.03 6.89 1a43A1 ASN 183 HD22 0.07 -0.03 0.01 -0.04 7.74 7.74 1a43A1 TRP 184 H 0.40 0.39 -0.09 -0.55 7.97 8.12 1a43A1 TRP 184 HA 0.05 0.07 0.56 -0.75 4.62 4.55 1a43A1 TRP 184 HB2 0.04 0.11 0.21 -0.04 3.23 3.54 1a43A1 TRP 184 HB3 0.04 -0.03 -0.02 -0.04 3.23 3.19 1a43A1 TRP 184 HD1 0.03 0.18 0.02 -0.04 7.22 7.42 1a43A1 TRP 184 HE1 0.02 -0.02 -0.02 -0.04 10.20 10.14 1a43A1 TRP 184 HE3 0.03 -0.03 0.01 -0.04 7.59 7.56 1a43A1 TRP 184 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.40 1a43A1 TRP 184 HZ3 0.02 0.02 -0.01 -0.04 7.13 7.11 1a43A1 TRP 184 HH2 0.01 0.01 -0.01 -0.04 7.19 7.17 1a43A1 MET 185 H 0.28 0.59 -0.08 -0.55 8.47 8.71 1a43A1 MET 185 HA 0.24 -0.05 0.46 -0.75 4.52 4.42 1a43A1 MET 185 HB2 0.23 0.10 0.05 -0.04 2.15 2.49 1a43A1 MET 185 HB3 0.33 -0.03 -0.02 -0.04 2.03 2.26 1a43A1 MET 185 HG2 0.14 0.18 -0.04 -0.04 2.63 2.87 1a43A1 MET 185 HG3 0.03 -0.01 -0.08 -0.04 2.56 2.46 1a43A1 MET 185 HE3 0.05 0.00 -0.04 -0.04 2.10 2.07 1a43A1 THR 186 H 0.20 0.49 -0.27 -0.55 8.28 8.16 1a43A1 THR 186 HA 0.07 -0.01 0.39 -0.75 4.39 4.08 1a43A1 THR 186 HB 0.10 0.12 0.12 -0.04 4.32 4.62 1a43A1 THR 186 HG23 0.12 -0.02 -0.08 -0.04 1.22 1.20 1a43A1 GLU 187 H 0.05 0.36 -0.21 -0.55 8.60 8.26 1a43A1 GLU 187 HA -0.00 0.02 0.35 -0.75 4.29 3.91 1a43A1 GLU 187 HB2 -0.06 0.08 0.06 -0.04 2.09 2.13 1a43A1 GLU 187 HB3 -0.09 -0.05 0.10 -0.04 1.99 1.91 1a43A1 GLU 187 HG2 -0.09 0.39 0.24 -0.04 2.34 2.84 1a43A1 GLU 187 HG3 -0.33 -0.07 0.05 -0.04 2.34 1.95 1a43A1 THR 188 H 0.11 0.15 -0.61 -0.55 8.28 7.38 1a43A1 THR 188 HA 0.07 0.26 1.09 -0.75 4.39 5.05 1a43A1 THR 188 HB 0.13 -0.01 0.04 -0.04 4.32 4.44 1a43A1 THR 188 HG23 0.20 0.02 -0.13 -0.04 1.22 1.27 1a43A1 LEU 189 H 0.16 0.12 0.17 -0.55 8.37 8.28 1a43A1 LEU 189 HA 0.12 0.03 0.34 -0.75 4.35 4.08 1a43A1 LEU 189 HB2 0.23 -0.06 0.18 -0.04 1.64 1.95 1a43A1 LEU 189 HB3 0.57 0.06 -0.04 -0.04 1.64 2.19 1a43A1 LEU 189 HG 0.15 -0.05 -0.05 -0.04 1.64 1.64 1a43A1 LEU 189 HD13 0.32 0.00 -0.12 -0.04 0.93 1.09 1a43A1 LEU 189 HD23 0.11 -0.00 -0.01 -0.04 0.89 0.94 1a43A1 LEU 190 H -0.09 0.59 -0.08 -0.55 8.37 8.24 1a43A1 LEU 190 HA -1.01 0.04 0.33 -0.75 4.35 2.96 1a43A1 LEU 190 HB2 -0.71 -0.08 0.01 -0.04 1.64 0.81 1a43A1 LEU 190 HB3 -0.15 0.25 0.10 -0.04 1.64 1.80 1a43A1 LEU 190 HG 0.01 0.03 -0.31 -0.04 1.64 1.33 1a43A1 LEU 190 HD13 -1.03 -0.02 -0.06 -0.04 0.93 -0.21 1a43A1 LEU 190 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.83 1a43A1 VAL 191 H -0.00 0.23 -0.37 -0.55 8.24 7.55 1a43A1 VAL 191 HA 0.08 -0.03 0.38 -0.75 4.13 3.80 1a43A1 VAL 191 HB 0.03 0.22 0.06 -0.04 2.12 2.39 1a43A1 VAL 191 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 1a43A1 VAL 191 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 1a43A1 GLN 192 H 0.05 0.51 -0.04 -0.55 8.47 8.44 1a43A1 GLN 192 HA 0.03 0.04 0.32 -0.75 4.36 3.99 1a43A1 GLN 192 HB2 0.05 0.00 0.02 -0.04 2.15 2.18 1a43A1 GLN 192 HB3 0.07 -0.01 0.03 -0.04 2.02 2.07 1a43A1 GLN 192 HG2 0.04 -0.00 -0.11 -0.04 2.40 2.30 1a43A1 GLN 192 HG3 0.03 0.01 0.06 -0.04 2.39 2.45 1a43A1 GLN 192 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.90 1a43A1 GLN 192 HE22 0.05 0.00 -0.05 -0.04 7.69 7.65 1a43A1 ASN 193 H 0.09 0.72 -0.11 -0.55 8.53 8.68 1a43A1 ASN 193 HA 0.04 0.09 0.67 -0.75 4.76 4.80 1a43A1 ASN 193 HB2 0.25 0.07 0.15 -0.04 2.88 3.30 1a43A1 ASN 193 HB3 0.20 0.07 0.43 -0.04 2.79 3.44 1a43A1 ASN 193 HD21 0.13 -0.14 -0.06 -0.04 7.03 6.92 1a43A1 ASN 193 HD22 0.24 0.42 0.02 -0.04 7.74 8.38 1a43A1 ALA 194 H -0.01 0.34 -0.67 -0.55 8.40 7.50 1a43A1 ALA 194 HA -0.61 -0.01 0.79 -0.75 4.34 3.76 1a43A1 ALA 194 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 1a43A1 ASN 195 H -0.16 0.03 0.14 -0.55 8.53 8.00 1a43A1 ASN 195 HA -0.07 0.22 0.43 -0.75 4.76 4.58 1a43A1 ASN 195 HB2 -0.04 0.01 0.13 -0.04 2.88 2.94 1a43A1 ASN 195 HB3 -0.08 0.22 -0.01 -0.04 2.79 2.89 1a43A1 ASN 195 HD21 -0.00 -0.05 0.02 -0.04 7.03 6.95 1a43A1 ASN 195 HD22 -0.02 0.26 -0.00 -0.04 7.74 7.94 1a43A1 PRO 196 HA -0.03 0.12 0.42 -0.51 4.44 4.44 1a43A1 PRO 196 HB2 -0.02 -0.05 0.12 -0.04 2.28 2.29 1a43A1 PRO 196 HB3 -0.02 0.05 0.07 -0.04 2.02 2.07 1a43A1 PRO 196 HG2 -0.02 0.03 0.11 -0.04 2.03 2.11 1a43A1 PRO 196 HG3 -0.02 0.09 0.12 -0.04 2.03 2.18 1a43A1 PRO 196 HD2 -0.03 0.09 0.23 -0.04 3.68 3.93 1a43A1 PRO 196 HD3 -0.04 0.23 0.23 -0.04 3.65 4.03 1a43A1 ASP 197 H -0.03 0.14 -0.12 -0.55 8.40 7.84 1a43A1 ASP 197 HA -0.03 0.11 0.50 -0.75 4.63 4.45 1a43A1 ASP 197 HB2 -0.03 -0.01 0.12 -0.04 2.71 2.76 1a43A1 ASP 197 HB3 -0.03 0.05 0.00 -0.04 2.70 2.68 1a43A1 CYS 198 H -0.05 0.11 -0.14 -0.55 8.50 7.87 1a43A1 CYS 198 HA -0.11 0.06 0.42 -0.75 4.58 4.20 1a43A1 CYS 198 HB2 -0.06 -0.02 0.14 -0.04 2.97 2.98 1a43A1 CYS 198 HB3 -0.06 0.09 0.11 -0.04 2.97 3.07 1a43A1 LYS 199 H -0.05 0.71 -0.16 -0.55 8.42 8.37 1a43A1 LYS 199 HA -0.03 0.04 0.31 -0.75 4.32 3.89 1a43A1 LYS 199 HB2 -0.03 0.16 -0.07 -0.04 1.87 1.89 1a43A1 LYS 199 HB3 -0.03 0.02 -0.04 -0.04 1.79 1.70 1a43A1 LYS 199 HG2 -0.01 -0.07 -0.21 -0.04 1.46 1.13 1a43A1 LYS 199 HG3 -0.00 -0.01 -0.04 -0.04 1.46 1.37 1a43A1 LYS 199 HD2 -0.00 0.26 0.06 -0.04 1.69 1.96 1a43A1 LYS 199 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 1a43A1 LYS 199 HE2 0.00 -0.06 -0.04 -0.04 2.99 2.85 1a43A1 LYS 199 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1a43A1 THR 200 H -0.04 0.34 -0.48 -0.55 8.28 7.56 1a43A1 THR 200 HA -0.02 0.05 0.52 -0.75 4.39 4.18 1a43A1 THR 200 HB -0.03 0.15 0.17 -0.04 4.32 4.57 1a43A1 THR 200 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 1a43A1 ILE 201 H -0.06 0.41 -0.04 -0.55 8.25 8.01 1a43A1 ILE 201 HA -0.05 0.02 0.45 -0.75 4.18 3.85 1a43A1 ILE 201 HB -0.11 0.06 0.23 -0.04 1.89 2.03 1a43A1 ILE 201 HG12 -0.05 -0.07 0.06 -0.04 1.49 1.39 1a43A1 ILE 201 HG13 -0.06 0.31 0.16 -0.04 1.21 1.58 1a43A1 ILE 201 HG23 -0.08 0.06 -0.05 -0.04 0.93 0.82 1a43A1 ILE 201 HD13 -0.06 -0.01 0.04 -0.04 0.88 0.81 1a43A1 LEU 202 H -0.09 0.85 0.06 -0.55 8.37 8.64 1a43A1 LEU 202 HA -0.07 -0.03 0.29 -0.75 4.35 3.79 1a43A1 LEU 202 HB2 -0.04 0.08 0.05 -0.04 1.64 1.69 1a43A1 LEU 202 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.50 1a43A1 LEU 202 HG -0.20 0.14 -0.05 -0.04 1.64 1.49 1a43A1 LEU 202 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 1a43A1 LEU 202 HD23 -0.25 -0.02 -0.05 -0.04 0.89 0.53 1a43A1 LYS 203 H -0.03 0.50 -0.33 -0.55 8.42 8.00 1a43A1 LYS 203 HA -0.01 -0.02 0.37 -0.75 4.32 3.90 1a43A1 LYS 203 HB2 -0.02 0.19 0.24 -0.04 1.87 2.24 1a43A1 LYS 203 HB3 -0.01 -0.08 -0.02 -0.04 1.79 1.64 1a43A1 LYS 203 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.42 1a43A1 LYS 203 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 1a43A1 LYS 203 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 1a43A1 LYS 203 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1a43A1 LYS 203 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 1a43A1 LYS 203 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1a43A1 ALA 204 H -0.03 0.35 -0.54 -0.55 8.40 7.63 1a43A1 ALA 204 HA -0.02 -0.02 0.52 -0.75 4.34 4.07 1a43A1 ALA 204 HB3 -0.03 0.03 0.16 -0.04 1.41 1.53 1a43A1 LEU 205 H -0.03 0.39 -0.10 -0.55 8.37 8.08 1a43A1 LEU 205 HA -0.03 -0.05 0.32 -0.75 4.35 3.84 1a43A1 LEU 205 HB2 -0.03 0.23 0.13 -0.04 1.64 1.93 1a43A1 LEU 205 HB3 -0.03 -0.10 0.01 -0.04 1.64 1.48 1a43A1 LEU 205 HG -0.05 0.12 -0.08 -0.04 1.64 1.59 1a43A1 LEU 205 HD13 -0.05 -0.04 -0.12 -0.04 0.93 0.68 1a43A1 LEU 205 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 1a43A1 GLY 206 H -0.02 0.21 -0.57 -0.55 8.43 7.51 1a43A1 GLY 206 HA2 -0.02 0.04 0.29 -0.51 4.01 3.81 1a43A1 GLY 206 HA3 -0.02 0.11 0.57 -0.51 4.01 4.16 1a43A1 PRO 207 HA -0.03 0.03 0.58 -0.51 4.44 4.51 1a43A1 PRO 207 HB2 -0.06 -0.01 0.06 -0.04 2.28 2.23 1a43A1 PRO 207 HB3 -0.03 0.05 0.14 -0.04 2.02 2.13 1a43A1 PRO 207 HG2 -0.03 0.01 0.15 -0.04 2.03 2.12 1a43A1 PRO 207 HG3 -0.02 0.01 0.10 -0.04 2.03 2.08 1a43A1 PRO 207 HD2 -0.02 0.09 0.21 -0.04 3.68 3.92 1a43A1 PRO 207 HD3 -0.02 0.13 0.17 -0.04 3.65 3.90 1a43A1 GLY 208 H -0.04 0.08 0.23 -0.55 8.43 8.15 1a43A1 GLY 208 HA2 -0.06 -0.05 0.26 -0.51 4.01 3.65 1a43A1 GLY 208 HA3 -0.05 0.20 0.83 -0.51 4.01 4.48 1a43A1 ALA 209 H -0.02 0.12 0.11 -0.55 8.40 8.07 1a43A1 ALA 209 HA -0.01 0.12 0.75 -0.75 4.34 4.44 1a43A1 ALA 209 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1a43A1 THR 210 H -0.00 0.11 0.14 -0.55 8.28 7.97 1a43A1 THR 210 HA 0.00 0.21 0.57 -0.75 4.39 4.43 1a43A1 THR 210 HB -0.00 -0.04 0.14 -0.04 4.32 4.38 1a43A1 THR 210 HG23 -0.01 0.06 0.04 -0.04 1.22 1.27 1a43A1 LEU 211 H 0.02 0.20 0.15 -0.55 8.37 8.19 1a43A1 LEU 211 HA 0.09 0.16 0.31 -0.75 4.35 4.15 1a43A1 LEU 211 HB2 0.03 0.07 0.11 -0.04 1.64 1.81 1a43A1 LEU 211 HB3 -0.00 -0.01 0.08 -0.04 1.64 1.67 1a43A1 LEU 211 HG 0.06 -0.02 -0.15 -0.04 1.64 1.48 1a43A1 LEU 211 HD13 0.16 0.01 0.03 -0.04 0.93 1.09 1a43A1 LEU 211 HD23 -0.11 0.01 -0.03 -0.04 0.89 0.72 1a43A1 GLU 212 H 0.02 0.08 -0.19 -0.55 8.60 7.97 1a43A1 GLU 212 HA 0.04 0.12 0.46 -0.75 4.29 4.16 1a43A1 GLU 212 HB2 0.01 -0.00 0.05 -0.04 2.09 2.11 1a43A1 GLU 212 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 1a43A1 GLU 212 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 1a43A1 GLU 212 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 1a43A1 GLU 213 H 0.02 0.14 -0.35 -0.55 8.60 7.86 1a43A1 GLU 213 HA 0.00 0.11 0.56 -0.75 4.29 4.21 1a43A1 GLU 213 HB2 0.00 0.07 0.11 -0.04 2.09 2.23 1a43A1 GLU 213 HB3 -0.01 0.10 0.01 -0.04 1.99 2.04 1a43A1 GLU 213 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 1a43A1 GLU 213 HG3 0.00 -0.11 -0.02 -0.04 2.34 2.17 1a43A1 MET 214 H 0.04 0.37 -0.19 -0.55 8.47 8.15 1a43A1 MET 214 HA -0.07 0.10 0.35 -0.75 4.52 4.14 1a43A1 MET 214 HB2 0.18 0.07 0.08 -0.04 2.15 2.43 1a43A1 MET 214 HB3 0.05 0.01 -0.09 -0.04 2.03 1.96 1a43A1 MET 214 HG2 -0.00 0.02 -0.07 -0.04 2.63 2.54 1a43A1 MET 214 HG3 0.04 0.15 -0.18 -0.04 2.56 2.53 1a43A1 MET 214 HE3 0.03 0.09 -0.12 -0.04 2.10 2.05 1a43A1 MET 215 H 0.14 0.42 -0.19 -0.55 8.47 8.29 1a43A1 MET 215 HA 0.29 0.03 0.29 -0.75 4.52 4.37 1a43A1 MET 215 HB2 0.11 0.07 0.04 -0.04 2.15 2.32 1a43A1 MET 215 HB3 0.15 -0.04 -0.06 -0.04 2.03 2.04 1a43A1 MET 215 HG2 0.39 -0.04 -0.07 -0.04 2.63 2.87 1a43A1 MET 215 HG3 0.22 0.28 0.07 -0.04 2.56 3.09 1a43A1 MET 215 HE3 0.08 -0.01 -0.03 -0.04 2.10 2.11 1a43A1 THR 216 H 0.02 0.23 -0.57 -0.55 8.28 7.41 1a43A1 THR 216 HA 0.01 0.03 0.51 -0.75 4.39 4.19 1a43A1 THR 216 HB -0.00 0.10 0.19 -0.04 4.32 4.57 1a43A1 THR 216 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 1a43A1 ALA 217 H -0.05 0.49 -0.13 -0.55 8.40 8.15 1a43A1 ALA 217 HA -0.05 0.04 0.36 -0.75 4.34 3.93 1a43A1 ALA 217 HB3 -0.08 0.01 0.07 -0.04 1.41 1.37 1a43A1 CYS 218 H -0.13 0.23 -0.65 -0.55 8.50 7.40 1a43A1 CYS 218 HA -0.11 0.18 0.84 -0.75 4.58 4.74 1a43A1 CYS 218 HB2 -0.61 0.13 0.04 -0.04 2.97 2.49 1a43A1 CYS 218 HB3 -0.23 -0.13 0.25 -0.04 2.97 2.81 1a43A1 GLN 219 H -0.02 0.39 -0.23 -0.55 8.47 8.06 1a43A1 GLN 219 HA 0.06 0.02 0.41 -0.75 4.36 4.10 1a43A1 GLN 219 HB2 0.03 -0.08 0.10 -0.04 2.15 2.16 1a43A1 GLN 219 HB3 0.03 0.12 0.14 -0.04 2.02 2.27 1a43A1 GLN 219 HG2 -0.00 0.32 0.13 -0.04 2.40 2.80 1a43A1 GLN 219 HG3 0.00 -0.06 0.04 -0.04 2.39 2.34 1a43A1 GLN 219 HE21 0.00 -0.08 0.04 -0.04 6.97 6.89 1a43A1 GLN 219 HE22 -0.00 0.24 0.11 -0.04 7.69 8.00