============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 22 0.900 42.142 130.376 20.583 -99.200 -91.000 PHE 55 1.000 48.679 131.525 29.169 -99.200 -91.000 PHE 64 1.000 53.434 117.828 23.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a0oH1 ARG 160 HA 0.05 -0.03 0.36 -0.75 4.34 3.96 1a0oH1 ARG 160 HB2 0.02 0.06 0.05 -0.04 1.90 1.99 1a0oH1 ARG 160 HB3 0.07 -0.04 -0.10 -0.04 1.80 1.69 1a0oH1 ARG 160 HG2 0.01 -0.03 0.02 -0.04 1.67 1.62 1a0oH1 ARG 160 HG3 -0.02 -0.04 -0.04 -0.04 1.67 1.53 1a0oH1 ARG 160 HD2 0.10 -0.01 -0.16 -0.04 3.22 3.11 1a0oH1 ARG 160 HD3 0.05 0.04 -0.31 -0.04 3.22 2.96 1a0oH1 ARG 161 H 0.08 0.56 0.35 -0.55 8.46 8.90 1a0oH1 ARG 161 HA 0.06 0.20 1.18 -0.75 4.34 5.03 1a0oH1 ARG 161 HB2 0.02 0.08 0.01 -0.04 1.90 1.97 1a0oH1 ARG 161 HB3 0.03 -0.05 -0.05 -0.04 1.80 1.68 1a0oH1 ARG 161 HG2 0.02 -0.08 -0.08 -0.04 1.67 1.49 1a0oH1 ARG 161 HG3 0.00 0.05 -0.36 -0.04 1.67 1.32 1a0oH1 ARG 161 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.06 1a0oH1 ARG 161 HD3 -0.00 -0.05 -0.11 -0.04 3.22 3.01 1a0oH1 ILE 162 H 0.03 0.49 0.38 -0.55 8.25 8.60 1a0oH1 ILE 162 HA -0.16 0.35 1.19 -0.75 4.18 4.81 1a0oH1 ILE 162 HB 0.12 -0.02 -0.03 -0.04 1.89 1.92 1a0oH1 ILE 162 HG12 -0.33 0.01 -0.12 -0.04 1.49 1.00 1a0oH1 ILE 162 HG13 -1.13 -0.00 -0.09 -0.04 1.21 -0.05 1a0oH1 ILE 162 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.84 1a0oH1 ILE 162 HD13 -0.08 -0.01 -0.13 -0.04 0.88 0.61 1a0oH1 ILE 163 H -0.23 0.67 0.39 -0.55 8.25 8.53 1a0oH1 ILE 163 HA -0.07 0.23 1.19 -0.75 4.18 4.78 1a0oH1 ILE 163 HB -0.08 -0.04 0.10 -0.04 1.89 1.83 1a0oH1 ILE 163 HG12 -0.04 0.02 -0.36 -0.04 1.49 1.07 1a0oH1 ILE 163 HG13 -0.08 0.15 -0.13 -0.04 1.21 1.11 1a0oH1 ILE 163 HG23 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1a0oH1 ILE 163 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 1a0oH1 LEU 164 H -0.07 0.86 0.43 -0.55 8.37 9.04 1a0oH1 LEU 164 HA -0.09 0.51 1.10 -0.75 4.35 5.12 1a0oH1 LEU 164 HB2 -0.04 -0.15 0.16 -0.04 1.64 1.57 1a0oH1 LEU 164 HB3 -0.05 0.05 0.04 -0.04 1.64 1.64 1a0oH1 LEU 164 HG -0.07 0.03 -0.08 -0.04 1.64 1.48 1a0oH1 LEU 164 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1a0oH1 LEU 164 HD23 -0.13 0.00 -0.22 -0.04 0.89 0.50 1a0oH1 SER 165 H -0.05 0.46 0.32 -0.55 8.46 8.64 1a0oH1 SER 165 HA -0.03 0.16 1.10 -0.75 4.49 4.97 1a0oH1 SER 165 HB2 -0.03 0.03 -0.02 -0.04 3.95 3.90 1a0oH1 SER 165 HB3 -0.02 -0.05 0.09 -0.04 3.93 3.91 1a0oH1 ARG 166 H -0.02 0.17 0.26 -0.55 8.46 8.31 1a0oH1 ARG 166 HA -0.01 0.01 0.34 -0.75 4.34 3.93 1a0oH1 ARG 166 HB2 -0.01 0.14 -0.19 -0.04 1.90 1.80 1a0oH1 ARG 166 HB3 -0.01 -0.03 0.24 -0.04 1.80 1.96 1a0oH1 ARG 166 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 1a0oH1 ARG 166 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.66 1a0oH1 ARG 166 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1a0oH1 ARG 166 HD3 -0.02 -0.05 -0.13 -0.04 3.22 2.99 1a0oH1 LEU 167 H -0.01 0.36 -0.25 -0.55 8.37 7.92 1a0oH1 LEU 167 HA -0.01 0.05 0.32 -0.75 4.35 3.96 1a0oH1 LEU 167 HB2 -0.01 -0.10 -0.27 -0.04 1.64 1.22 1a0oH1 LEU 167 HB3 -0.01 -0.02 -0.29 -0.04 1.64 1.28 1a0oH1 LEU 167 HG -0.02 0.05 -0.50 -0.04 1.64 1.13 1a0oH1 LEU 167 HD13 -0.02 0.02 -0.28 -0.04 0.93 0.61 1a0oH1 LEU 167 HD23 -0.02 0.02 -0.29 -0.04 0.89 0.57 1a0oH1 LYS 168 H -0.00 0.10 0.13 -0.55 8.42 8.09 1a0oH1 LYS 168 HA -0.00 0.12 0.45 -0.75 4.32 4.14 1a0oH1 LYS 168 HB2 0.00 0.04 0.03 -0.04 1.87 1.90 1a0oH1 LYS 168 HB3 0.00 -0.05 0.19 -0.04 1.79 1.89 1a0oH1 LYS 168 HG2 -0.00 0.06 0.15 -0.04 1.46 1.62 1a0oH1 LYS 168 HG3 0.00 0.03 0.08 -0.04 1.46 1.53 1a0oH1 LYS 168 HD2 0.00 0.00 0.05 -0.04 1.69 1.71 1a0oH1 LYS 168 HD3 0.00 -0.02 0.06 -0.04 1.68 1.68 1a0oH1 LYS 168 HE2 0.00 0.07 0.05 -0.04 2.99 3.06 1a0oH1 LYS 168 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 1a0oH1 ALA 169 H -0.00 0.12 0.16 -0.55 8.40 8.14 1a0oH1 ALA 169 HA -0.00 0.09 0.43 -0.75 4.34 4.11 1a0oH1 ALA 169 HB3 -0.00 0.02 0.15 -0.04 1.41 1.54 1a0oH1 GLY 170 H -0.00 0.19 0.19 -0.55 8.43 8.26 1a0oH1 GLY 170 HA2 -0.00 -0.01 0.42 -0.51 4.01 3.91 1a0oH1 GLY 170 HA3 -0.00 0.15 0.35 -0.51 4.01 4.00 1a0oH1 GLU 171 H -0.00 0.46 -1.17 -0.55 8.60 7.34 1a0oH1 GLU 171 HA 0.00 0.02 0.22 -0.75 4.29 3.78 1a0oH1 GLU 171 HB2 0.00 0.03 -0.12 -0.04 2.09 1.97 1a0oH1 GLU 171 HB3 -0.00 0.11 -0.17 -0.04 1.99 1.89 1a0oH1 GLU 171 HG2 0.00 -0.00 -0.05 -0.04 2.34 2.24 1a0oH1 GLU 171 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1a0oH1 VAL 172 H -0.00 0.03 -0.88 -0.55 8.24 6.83 1a0oH1 VAL 172 HA -0.01 0.12 0.41 -0.75 4.13 3.89 1a0oH1 VAL 172 HB -0.01 -0.09 0.05 -0.04 2.12 2.04 1a0oH1 VAL 172 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 1a0oH1 VAL 172 HG23 -0.01 0.08 -0.20 -0.04 0.95 0.78 1a0oH1 ASP 173 H -0.01 0.18 0.06 -0.55 8.40 8.08 1a0oH1 ASP 173 HA -0.01 0.05 0.33 -0.75 4.63 4.24 1a0oH1 ASP 173 HB2 -0.00 0.07 0.06 -0.04 2.71 2.79 1a0oH1 ASP 173 HB3 -0.01 0.01 0.06 -0.04 2.70 2.73 1a0oH1 LEU 174 H -0.00 0.35 -0.41 -0.55 8.37 7.76 1a0oH1 LEU 174 HA -0.00 0.04 0.38 -0.75 4.35 4.01 1a0oH1 LEU 174 HB2 0.00 0.02 -0.04 -0.04 1.64 1.59 1a0oH1 LEU 174 HB3 0.00 0.09 -0.02 -0.04 1.64 1.67 1a0oH1 LEU 174 HG 0.01 0.00 -0.06 -0.04 1.64 1.55 1a0oH1 LEU 174 HD13 0.02 0.01 -0.20 -0.04 0.93 0.72 1a0oH1 LEU 174 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1a0oH1 LEU 175 H -0.01 0.48 -0.22 -0.55 8.37 8.07 1a0oH1 LEU 175 HA -0.00 0.02 0.40 -0.75 4.35 4.01 1a0oH1 LEU 175 HB2 -0.01 0.15 0.14 -0.04 1.64 1.87 1a0oH1 LEU 175 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 1a0oH1 LEU 175 HG 0.00 0.03 0.04 -0.04 1.64 1.68 1a0oH1 LEU 175 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1a0oH1 LEU 175 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 1a0oH1 GLU 176 H -0.02 0.33 -0.47 -0.55 8.60 7.89 1a0oH1 GLU 176 HA -0.03 0.03 0.42 -0.75 4.29 3.96 1a0oH1 GLU 176 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.05 1a0oH1 GLU 176 HB3 -0.03 0.17 0.19 -0.04 1.99 2.29 1a0oH1 GLU 176 HG2 -0.03 0.01 -0.16 -0.04 2.34 2.11 1a0oH1 GLU 176 HG3 -0.02 -0.03 -0.03 -0.04 2.34 2.22 1a0oH1 GLU 177 H -0.05 0.57 0.00 -0.55 8.60 8.57 1a0oH1 GLU 177 HA -0.13 -0.00 0.30 -0.75 4.29 3.71 1a0oH1 GLU 177 HB2 -0.06 0.18 0.19 -0.04 2.09 2.36 1a0oH1 GLU 177 HB3 -0.12 -0.02 -0.02 -0.04 1.99 1.78 1a0oH1 GLU 177 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.28 1a0oH1 GLU 177 HG3 -0.03 0.06 0.08 -0.04 2.34 2.41 1a0oH1 GLU 178 H -0.10 0.43 -0.27 -0.55 8.60 8.11 1a0oH1 GLU 178 HA -0.21 0.01 0.34 -0.75 4.29 3.67 1a0oH1 GLU 178 HB2 -0.02 0.08 0.12 -0.04 2.09 2.23 1a0oH1 GLU 178 HB3 0.03 -0.01 -0.08 -0.04 1.99 1.89 1a0oH1 GLU 178 HG2 0.01 0.17 0.02 -0.04 2.34 2.50 1a0oH1 GLU 178 HG3 0.06 -0.02 -0.04 -0.04 2.34 2.30 1a0oH1 LEU 179 H -0.05 0.57 -0.09 -0.55 8.37 8.25 1a0oH1 LEU 179 HA 0.01 -0.03 0.38 -0.75 4.35 3.94 1a0oH1 LEU 179 HB2 -0.02 0.13 0.12 -0.04 1.64 1.82 1a0oH1 LEU 179 HB3 0.00 -0.07 -0.02 -0.04 1.64 1.51 1a0oH1 LEU 179 HG -0.00 0.16 0.08 -0.04 1.64 1.84 1a0oH1 LEU 179 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.76 1a0oH1 LEU 179 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.80 1a0oH1 GLY 180 H -0.13 0.45 -0.50 -0.55 8.43 7.71 1a0oH1 GLY 180 HA2 -0.02 0.07 0.38 -0.51 4.01 3.93 1a0oH1 GLY 180 HA3 -0.08 -0.00 0.30 -0.51 4.01 3.72 1a0oH1 HIS 181 H -0.16 0.48 -0.23 -0.55 8.41 7.96 1a0oH1 HIS 181 HA 0.02 0.03 0.55 -0.75 4.63 4.47 1a0oH1 HIS 181 HB2 0.04 0.09 0.06 -0.04 3.26 3.42 1a0oH1 HIS 181 HB3 0.03 -0.09 0.07 -0.04 3.20 3.17 1a0oH1 HIS 181 HD2 0.02 -0.02 -0.10 -0.04 6.97 6.83 1a0oH1 HIS 181 HE1 0.02 -0.07 -0.09 -0.04 7.75 7.57 1a0oH1 LEU 182 H 0.07 0.31 -0.22 -0.55 8.37 7.98 1a0oH1 LEU 182 HA 0.07 0.09 0.73 -0.75 4.35 4.48 1a0oH1 LEU 182 HB2 0.04 0.06 0.03 -0.04 1.64 1.73 1a0oH1 LEU 182 HB3 0.04 -0.12 0.02 -0.04 1.64 1.53 1a0oH1 LEU 182 HG 0.06 0.12 -0.02 -0.04 1.64 1.76 1a0oH1 LEU 182 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.81 1a0oH1 LEU 182 HD23 0.12 -0.07 -0.22 -0.04 0.89 0.68 1a0oH1 THR 183 H 0.03 0.67 0.12 -0.55 8.28 8.55 1a0oH1 THR 183 HA 0.02 0.06 0.44 -0.75 4.39 4.15 1a0oH1 THR 183 HB 0.02 -0.00 -0.41 -0.04 4.32 3.89 1a0oH1 THR 183 HG23 0.02 0.04 -0.23 -0.04 1.22 1.01 1a0oH1 THR 184 H 0.02 0.11 0.17 -0.55 8.28 8.02 1a0oH1 THR 184 HA 0.01 0.18 0.89 -0.75 4.39 4.72 1a0oH1 THR 184 HB 0.01 0.03 -0.00 -0.04 4.32 4.31 1a0oH1 THR 184 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1a0oH1 LEU 185 H 0.01 0.17 0.13 -0.55 8.37 8.13 1a0oH1 LEU 185 HA 0.01 0.33 0.99 -0.75 4.35 4.92 1a0oH1 LEU 185 HB2 0.00 -0.06 0.02 -0.04 1.64 1.56 1a0oH1 LEU 185 HB3 0.01 0.00 -0.09 -0.04 1.64 1.51 1a0oH1 LEU 185 HG 0.00 0.07 -0.27 -0.04 1.64 1.40 1a0oH1 LEU 185 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1a0oH1 LEU 185 HD23 0.02 0.02 -0.33 -0.04 0.89 0.56 1a0oH1 THR 186 H 0.01 0.79 0.34 -0.55 8.28 8.87 1a0oH1 THR 186 HA 0.00 0.11 0.94 -0.75 4.39 4.69 1a0oH1 THR 186 HB 0.01 0.11 0.09 -0.04 4.32 4.49 1a0oH1 THR 186 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.06 1a0oH1 ASP 187 H 0.00 0.13 0.16 -0.55 8.40 8.14 1a0oH1 ASP 187 HA 0.00 0.04 0.38 -0.75 4.63 4.30 1a0oH1 ASP 187 HB2 0.00 -0.03 -0.11 -0.04 2.71 2.54 1a0oH1 ASP 187 HB3 0.00 0.13 0.13 -0.04 2.70 2.93 1a0oH1 VAL 188 H -0.00 0.04 0.04 -0.55 8.24 7.77 1a0oH1 VAL 188 HA -0.00 0.35 0.90 -0.75 4.13 4.63 1a0oH1 VAL 188 HB -0.00 -0.06 0.06 -0.04 2.12 2.07 1a0oH1 VAL 188 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.81 1a0oH1 VAL 188 HG23 -0.00 -0.00 -0.20 -0.04 0.95 0.70 1a0oH1 VAL 189 H -0.01 0.65 0.34 -0.55 8.24 8.66 1a0oH1 VAL 189 HA -0.01 0.13 0.87 -0.75 4.13 4.37 1a0oH1 VAL 189 HB -0.01 -0.06 0.11 -0.04 2.12 2.12 1a0oH1 VAL 189 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 1a0oH1 VAL 189 HG23 -0.00 0.04 -0.28 -0.04 0.95 0.66 1a0oH1 LYS 190 H -0.01 0.19 0.08 -0.55 8.42 8.13 1a0oH1 LYS 190 HA -0.01 0.22 1.07 -0.75 4.32 4.85 1a0oH1 LYS 190 HB2 -0.01 -0.02 0.18 -0.04 1.87 1.98 1a0oH1 LYS 190 HB3 -0.01 0.05 0.05 -0.04 1.79 1.84 1a0oH1 LYS 190 HG2 -0.01 0.03 -0.06 -0.04 1.46 1.39 1a0oH1 LYS 190 HG3 -0.01 -0.04 -0.16 -0.04 1.46 1.22 1a0oH1 LYS 190 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1a0oH1 LYS 190 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.60 1a0oH1 LYS 190 HE2 -0.01 -0.04 -0.10 -0.04 2.99 2.80 1a0oH1 LYS 190 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.90 1a0oH1 GLY 191 H -0.01 0.66 0.23 -0.55 8.43 8.76 1a0oH1 GLY 191 HA2 -0.01 0.15 0.63 -0.51 4.01 4.27 1a0oH1 GLY 191 HA3 -0.01 -0.05 0.33 -0.51 4.01 3.77 1a0oH1 ALA 192 H -0.01 0.16 0.16 -0.55 8.40 8.16 1a0oH1 ALA 192 HA -0.01 0.12 0.48 -0.75 4.34 4.18 1a0oH1 ALA 192 HB3 -0.01 0.01 0.10 -0.04 1.41 1.48 1a0oH1 ASP 193 H -0.01 -0.08 -0.28 -0.55 8.40 7.48 1a0oH1 ASP 193 HA -0.01 0.34 0.48 -0.75 4.63 4.69 1a0oH1 ASP 193 HB2 -0.01 0.02 0.12 -0.04 2.71 2.81 1a0oH1 ASP 193 HB3 -0.01 0.09 -0.21 -0.04 2.70 2.54 1a0oH1 SER 194 H -0.01 0.25 -0.04 -0.55 8.46 8.11 1a0oH1 SER 194 HA -0.02 0.34 0.73 -0.75 4.49 4.78 1a0oH1 SER 194 HB2 -0.02 0.17 0.16 -0.04 3.95 4.22 1a0oH1 SER 194 HB3 -0.02 -0.03 -0.15 -0.04 3.93 3.69 1a0oH1 LEU 195 H -0.03 0.63 0.39 -0.55 8.37 8.81 1a0oH1 LEU 195 HA -0.02 0.36 0.97 -0.75 4.35 4.91 1a0oH1 LEU 195 HB2 -0.02 -0.02 -0.20 -0.04 1.64 1.36 1a0oH1 LEU 195 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.58 1a0oH1 LEU 195 HG -0.02 0.08 0.02 -0.04 1.64 1.68 1a0oH1 LEU 195 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 1a0oH1 LEU 195 HD23 -0.02 -0.01 -0.20 -0.04 0.89 0.62 1a0oH1 SER 196 H -0.02 0.44 0.45 -0.55 8.46 8.78 1a0oH1 SER 196 HA -0.03 0.45 0.98 -0.75 4.49 5.14 1a0oH1 SER 196 HB2 -0.02 0.08 0.19 -0.04 3.95 4.16 1a0oH1 SER 196 HB3 -0.02 -0.11 -0.06 -0.04 3.93 3.70 1a0oH1 ALA 197 H -0.01 0.48 0.40 -0.55 8.40 8.72 1a0oH1 ALA 197 HA 0.00 0.45 0.49 -0.75 4.34 4.53 1a0oH1 ALA 197 HB3 0.00 0.00 -0.05 -0.04 1.41 1.33 1a0oH1 ILE 198 H 0.01 0.80 0.35 -0.55 8.25 8.86 1a0oH1 ILE 198 HA 0.03 0.19 1.09 -0.75 4.18 4.73 1a0oH1 ILE 198 HB 0.01 0.05 0.17 -0.04 1.89 2.08 1a0oH1 ILE 198 HG12 0.02 0.14 -0.03 -0.04 1.49 1.57 1a0oH1 ILE 198 HG13 0.01 -0.07 -0.07 -0.04 1.21 1.04 1a0oH1 ILE 198 HG23 0.01 0.02 -0.18 -0.04 0.93 0.74 1a0oH1 ILE 198 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.78 1a0oH1 LEU 199 H 0.04 0.65 0.39 -0.55 8.37 8.90 1a0oH1 LEU 199 HA 0.02 0.23 1.06 -0.75 4.35 4.92 1a0oH1 LEU 199 HB2 0.04 0.05 0.04 -0.04 1.64 1.72 1a0oH1 LEU 199 HB3 0.04 -0.05 -0.06 -0.04 1.64 1.53 1a0oH1 LEU 199 HG 0.08 -0.05 -0.02 -0.04 1.64 1.62 1a0oH1 LEU 199 HD13 0.07 0.05 -0.06 -0.04 0.93 0.95 1a0oH1 LEU 199 HD23 0.14 -0.03 -0.12 -0.04 0.89 0.85 1a0oH1 PRO 200 HA 0.01 0.09 0.49 -0.51 4.44 4.51 1a0oH1 PRO 200 HB2 0.01 -0.09 0.03 -0.04 2.28 2.18 1a0oH1 PRO 200 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1a0oH1 PRO 200 HG2 0.01 -0.02 0.14 -0.04 2.03 2.12 1a0oH1 PRO 200 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 1a0oH1 PRO 200 HD2 0.01 -0.01 0.29 -0.04 3.68 3.93 1a0oH1 PRO 200 HD3 0.02 0.38 0.41 -0.04 3.65 4.41 1a0oH1 GLY 201 H -0.00 0.11 0.11 -0.55 8.43 8.10 1a0oH1 GLY 201 HA2 -0.02 0.21 0.49 -0.51 4.01 4.19 1a0oH1 GLY 201 HA3 -0.01 -0.01 0.40 -0.51 4.01 3.88 1a0oH1 ASP 202 H -0.01 0.24 -0.44 -0.55 8.40 7.65 1a0oH1 ASP 202 HA -0.01 0.21 0.99 -0.75 4.63 5.07 1a0oH1 ASP 202 HB2 -0.00 0.02 -0.00 -0.04 2.71 2.69 1a0oH1 ASP 202 HB3 -0.00 -0.03 -0.01 -0.04 2.70 2.62 1a0oH1 ILE 203 H -0.01 0.10 0.08 -0.55 8.25 7.87 1a0oH1 ILE 203 HA -0.02 0.07 0.55 -0.75 4.18 4.03 1a0oH1 ALA 204 H -0.04 0.07 0.16 -0.55 8.40 8.04 1a0oH1 ALA 204 HA -0.10 0.21 0.56 -0.75 4.34 4.26 1a0oH1 ALA 204 HB3 -0.06 -0.02 0.10 -0.04 1.41 1.39 1a0oH1 GLU 205 H -0.21 0.20 0.13 -0.55 8.60 8.17 1a0oH1 GLU 205 HA -0.59 0.14 0.30 -0.75 4.29 3.40 1a0oH1 GLU 205 HB2 -0.31 -0.01 0.17 -0.04 2.09 1.89 1a0oH1 GLU 205 HB3 -0.31 0.03 -0.04 -0.04 1.99 1.63 1a0oH1 GLU 205 HG2 -0.72 0.03 -0.01 -0.04 2.34 1.60 1a0oH1 GLU 205 HG3 -2.78 0.02 -0.01 -0.04 2.34 -0.47 1a0oH1 ASP 206 H -0.11 0.10 -0.10 -0.55 8.40 7.74 1a0oH1 ASP 206 HA -0.03 0.08 0.30 -0.75 4.63 4.23 1a0oH1 ASP 206 HB2 -0.05 -0.05 0.07 -0.04 2.71 2.64 1a0oH1 ASP 206 HB3 -0.03 0.07 -0.04 -0.04 2.70 2.65 1a0oH1 ASP 207 H -0.05 0.04 -0.33 -0.55 8.40 7.51 1a0oH1 ASP 207 HA -0.04 0.04 0.30 -0.75 4.63 4.18 1a0oH1 ASP 207 HB2 -0.03 0.10 0.11 -0.04 2.71 2.84 1a0oH1 ASP 207 HB3 -0.02 0.06 0.01 -0.04 2.70 2.72 1a0oH1 ILE 208 H -0.02 0.48 -0.19 -0.55 8.25 7.97 1a0oH1 ILE 208 HA 0.02 0.03 0.30 -0.75 4.18 3.77 1a0oH1 ILE 208 HB 0.12 0.09 0.08 -0.04 1.89 2.14 1a0oH1 ILE 208 HG12 0.04 -0.01 -0.07 -0.04 1.49 1.41 1a0oH1 ILE 208 HG13 0.00 0.02 -0.07 -0.04 1.21 1.12 1a0oH1 ILE 208 HG23 0.15 -0.01 -0.15 -0.04 0.93 0.88 1a0oH1 ILE 208 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.71 1a0oH1 THR 209 H 0.06 0.63 -0.12 -0.55 8.28 8.30 1a0oH1 THR 209 HA 0.07 -0.00 0.27 -0.75 4.39 3.98 1a0oH1 THR 209 HB 0.03 0.07 0.13 -0.04 4.32 4.50 1a0oH1 THR 209 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 1a0oH1 ALA 210 H -0.05 0.73 -0.07 -0.55 8.40 8.47 1a0oH1 ALA 210 HA -0.13 -0.01 0.33 -0.75 4.34 3.77 1a0oH1 ALA 210 HB3 -0.12 0.01 0.07 -0.04 1.41 1.33 1a0oH1 VAL 211 H -0.16 0.52 -0.11 -0.55 8.24 7.94 1a0oH1 VAL 211 HA -1.09 0.07 0.46 -0.75 4.13 2.81 1a0oH1 VAL 211 HB 0.06 -0.04 0.06 -0.04 2.12 2.16 1a0oH1 VAL 211 HG13 -0.05 0.10 0.03 -0.04 0.97 1.02 1a0oH1 VAL 211 HG23 0.05 0.02 -0.18 -0.04 0.95 0.80 1a0oH1 LEU 212 H -0.07 0.58 -0.21 -0.55 8.37 8.12 1a0oH1 LEU 212 HA 0.03 0.00 0.48 -0.75 4.35 4.11 1a0oH1 LEU 212 HB2 0.00 0.11 0.10 -0.04 1.64 1.81 1a0oH1 LEU 212 HB3 -0.00 -0.11 -0.02 -0.04 1.64 1.47 1a0oH1 LEU 212 HG 0.03 0.17 -0.04 -0.04 1.64 1.76 1a0oH1 LEU 212 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.76 1a0oH1 LEU 212 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.78 1a0oH1 CYS 213 H -0.12 0.54 -0.32 -0.55 8.50 8.05 1a0oH1 CYS 213 HA 0.00 0.19 0.30 -0.75 4.58 4.32 1a0oH1 CYS 213 HB2 -0.10 0.14 0.07 -0.04 2.97 3.04 1a0oH1 CYS 213 HB3 -0.02 -0.07 0.12 -0.04 2.97 2.96 1a0oH1 PHE 214 H 0.03 0.33 -0.82 -0.55 8.34 7.34 1a0oH1 PHE 214 HA 0.01 0.02 0.52 -0.75 4.62 4.42 1a0oH1 PHE 214 HB2 0.02 0.12 0.09 -0.04 3.15 3.34 1a0oH1 PHE 214 HB3 0.02 -0.09 0.02 -0.04 3.06 2.96 1a0oH1 PHE 214 HD2 0.02 0.03 0.06 -0.04 7.28 7.36 1a0oH1 PHE 214 HE2 0.02 -0.05 -0.01 -0.04 7.38 7.31 1a0oH1 PHE 214 HZ 0.01 -0.05 -0.03 -0.04 7.32 7.21 1a0oH1 VAL 215 H 0.13 0.37 -0.12 -0.55 8.24 8.07 1a0oH1 VAL 215 HA 0.07 0.18 1.00 -0.75 4.13 4.63 1a0oH1 VAL 215 HB 0.05 -0.02 0.09 -0.04 2.12 2.20 1a0oH1 VAL 215 HG13 0.03 -0.03 -0.05 -0.04 0.97 0.88 1a0oH1 VAL 215 HG23 0.10 0.01 -0.08 -0.04 0.95 0.95 1a0oH1 ILE 216 H 0.03 0.39 0.17 -0.55 8.25 8.30 1a0oH1 ILE 216 HA 0.01 0.19 0.85 -0.75 4.18 4.48 1a0oH1 ILE 216 HB -0.00 -0.09 0.15 -0.04 1.89 1.90 1a0oH1 ILE 216 HG12 0.00 0.11 -0.16 -0.04 1.49 1.41 1a0oH1 ILE 216 HG13 -0.01 0.09 -0.30 -0.04 1.21 0.94 1a0oH1 ILE 216 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.82 1a0oH1 ILE 216 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 1a0oH1 GLU 217 H -0.00 0.13 0.12 -0.55 8.60 8.31 1a0oH1 GLU 217 HA 0.00 0.25 0.83 -0.75 4.29 4.61 1a0oH1 GLU 217 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.08 1a0oH1 GLU 217 HB3 0.00 -0.07 0.05 -0.04 1.99 1.93 1a0oH1 GLU 217 HG2 0.01 0.02 -0.07 -0.04 2.34 2.26 1a0oH1 GLU 217 HG3 0.00 -0.00 -0.00 -0.04 2.34 2.30 1a0oH1 ALA 218 H -0.00 0.20 0.12 -0.55 8.40 8.17 1a0oH1 ALA 218 HA -0.00 0.10 0.27 -0.75 4.34 3.96 1a0oH1 ALA 218 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 1a0oH1 ASP 219 H -0.01 0.06 -0.24 -0.55 8.40 7.67 1a0oH1 ASP 219 HA -0.01 0.17 0.52 -0.75 4.63 4.55 1a0oH1 ASP 219 HB2 -0.01 0.03 0.15 -0.04 2.71 2.84 1a0oH1 ASP 219 HB3 -0.00 -0.03 0.08 -0.04 2.70 2.70 1a0oH1 GLN 220 H -0.03 0.50 -0.46 -0.55 8.47 7.93 1a0oH1 GLN 220 HA -0.04 0.13 0.85 -0.75 4.36 4.55 1a0oH1 GLN 220 HB2 -0.03 0.07 0.08 -0.04 2.15 2.22 1a0oH1 GLN 220 HB3 -0.03 0.07 0.27 -0.04 2.02 2.29 1a0oH1 GLN 220 HG2 -0.02 0.03 -0.02 -0.04 2.40 2.35 1a0oH1 GLN 220 HG3 -0.01 -0.13 -0.10 -0.04 2.39 2.11 1a0oH1 GLN 220 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.84 1a0oH1 GLN 220 HE22 -0.02 0.40 0.04 -0.04 7.69 8.07 1a0oH1 ILE 221 H -0.06 0.37 -0.12 -0.55 8.25 7.88 1a0oH1 ILE 221 HA -0.20 0.24 1.07 -0.75 4.18 4.54 1a0oH1 ILE 221 HB -0.10 0.05 0.10 -0.04 1.89 1.90 1a0oH1 ILE 221 HG12 -0.09 0.03 -0.21 -0.04 1.49 1.17 1a0oH1 ILE 221 HG13 -0.06 -0.06 -0.27 -0.04 1.21 0.79 1a0oH1 ILE 221 HG23 -0.53 -0.02 -0.18 -0.04 0.93 0.16 1a0oH1 ILE 221 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.68 1a0oH1 THR 222 H -0.31 0.41 0.26 -0.55 8.28 8.09 1a0oH1 THR 222 HA -0.13 0.14 0.91 -0.75 4.39 4.56 1a0oH1 THR 222 HB -0.11 -0.02 0.11 -0.04 4.32 4.27 1a0oH1 THR 222 HG23 -0.02 -0.00 -0.11 -0.04 1.22 1.05 1a0oH1 PHE 223 H 0.10 0.22 0.19 -0.55 8.34 8.30 1a0oH1 PHE 223 HA -0.01 0.39 1.07 -0.75 4.62 5.32 1a0oH1 PHE 223 HB2 -0.01 -0.06 0.10 -0.04 3.15 3.14 1a0oH1 PHE 223 HB3 -0.01 0.06 0.01 -0.04 3.06 3.07 1a0oH1 PHE 223 HD2 -0.01 0.04 -0.10 -0.04 7.28 7.17 1a0oH1 PHE 223 HE2 -0.01 0.02 -0.12 -0.04 7.38 7.23 1a0oH1 PHE 223 HZ -0.02 0.01 -0.10 -0.04 7.32 7.17 1a0oH1 GLU 224 H 0.10 0.68 0.35 -0.55 8.60 9.18 1a0oH1 GLU 224 HA 0.06 0.12 0.83 -0.75 4.29 4.55 1a0oH1 GLU 224 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 1a0oH1 GLU 224 HB3 0.02 -0.00 -0.11 -0.04 1.99 1.86 1a0oH1 GLU 224 HG2 0.02 0.04 -0.06 -0.04 2.34 2.29 1a0oH1 GLU 224 HG3 0.03 -0.01 -0.27 -0.04 2.34 2.05 1a0oH1 THR 225 H 0.03 0.11 0.14 -0.55 8.28 8.01 1a0oH1 THR 225 HA 0.03 0.15 0.65 -0.75 4.39 4.46 1a0oH1 THR 225 HB 0.01 -0.02 0.11 -0.04 4.32 4.39 1a0oH1 THR 225 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 1a0oH1 VAL 226 H 0.02 0.56 0.13 -0.55 8.24 8.39 1a0oH1 VAL 226 HA 0.01 0.09 0.28 -0.75 4.13 3.75 1a0oH1 VAL 226 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 1a0oH1 VAL 226 HG13 0.02 0.08 -0.45 -0.04 0.97 0.57 1a0oH1 VAL 226 HG23 0.02 0.02 -0.08 -0.04 0.95 0.86