============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 5 0.840 5.766 10.217 -3.238 -99.200 -91.000 PHE 11 1.000 6.678 14.646 -19.249 -99.200 -91.000 PHE 21 1.000 2.868 14.143 -14.285 -99.200 -91.000 TRP 37 1.040 10.631 6.763 -16.030 -99.200 -91.000 TRP6 37 1.020 12.594 7.611 -16.949 -99.200 -91.000 TRP 38 1.040 9.707 7.167 -8.494 -99.200 -91.000 TRP6 38 1.020 9.884 6.620 -6.222 -99.200 -91.000 TYR 54 0.840 11.281 17.752 -12.337 -99.200 -91.000 TYR 58 0.840 -2.377 15.239 -1.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1nA3 THR 153 H 0.04 0.11 0.04 -0.55 8.28 7.92 1s1nA3 THR 153 HA 0.04 -0.02 0.17 -0.75 4.39 3.83 1s1nA3 THR 153 HB 0.03 -0.02 0.07 -0.04 4.32 4.37 1s1nA3 THR 153 HG23 0.04 -0.01 0.05 -0.04 1.22 1.25 1s1nA3 GLY 154 H 0.06 0.11 0.09 -0.55 8.43 8.14 1s1nA3 GLY 154 HA2 0.12 0.27 1.02 -0.51 4.01 4.91 1s1nA3 GLY 154 HA3 0.09 -0.06 0.26 -0.51 4.01 3.79 1s1nA3 GLU 155 H 0.15 0.21 0.33 -0.55 8.60 8.75 1s1nA3 GLU 155 HA 0.07 0.21 0.87 -0.75 4.29 4.70 1s1nA3 GLU 155 HB2 0.25 -0.01 -0.04 -0.04 2.09 2.24 1s1nA3 GLU 155 HB3 0.03 -0.01 0.10 -0.04 1.99 2.07 1s1nA3 GLU 155 HG2 0.16 -0.00 -0.12 -0.04 2.34 2.34 1s1nA3 GLU 155 HG3 0.10 0.01 -0.05 -0.04 2.34 2.36 1s1nA3 GLU 156 H 0.04 0.15 0.16 -0.55 8.60 8.40 1s1nA3 GLU 156 HA 0.12 0.27 1.17 -0.75 4.29 5.09 1s1nA3 GLU 156 HB2 0.07 0.12 0.08 -0.04 2.09 2.32 1s1nA3 GLU 156 HB3 0.06 -0.04 0.03 -0.04 1.99 2.01 1s1nA3 GLU 156 HG2 0.06 -0.10 0.15 -0.04 2.34 2.41 1s1nA3 GLU 156 HG3 0.12 -0.01 0.11 -0.04 2.34 2.51 1s1nA3 TYR 157 H 0.18 0.42 0.26 -0.55 8.29 8.60 1s1nA3 TYR 157 HA -0.01 0.03 0.79 -0.75 4.56 4.61 1s1nA3 TYR 157 HB2 -0.19 -0.07 -0.11 -0.04 3.06 2.65 1s1nA3 TYR 157 HB3 -0.17 0.10 0.05 -0.04 2.98 2.92 1s1nA3 TYR 157 HD2 -0.17 -0.01 -0.55 -0.04 7.15 6.39 1s1nA3 TYR 157 HE2 -0.18 -0.01 -0.17 -0.04 6.85 6.45 1s1nA3 ILE 158 H 0.07 0.67 0.32 -0.55 8.25 8.76 1s1nA3 ILE 158 HA -0.11 0.10 0.97 -0.75 4.18 4.39 1s1nA3 ILE 158 HB -0.10 0.03 -0.20 -0.04 1.89 1.58 1s1nA3 ILE 158 HG12 0.04 -0.03 -0.07 -0.04 1.49 1.40 1s1nA3 ILE 158 HG13 0.01 0.09 -0.48 -0.04 1.21 0.79 1s1nA3 ILE 158 HG23 -0.09 0.03 -0.32 -0.04 0.93 0.50 1s1nA3 ILE 158 HD13 0.08 -0.00 -0.12 -0.04 0.88 0.80 1s1nA3 ALA 159 H -0.11 0.56 0.38 -0.55 8.40 8.68 1s1nA3 ALA 159 HA -0.10 0.30 1.04 -0.75 4.34 4.82 1s1nA3 ALA 159 HB3 -0.20 -0.01 0.05 -0.04 1.41 1.20 1s1nA3 VAL 160 H 0.05 0.54 0.22 -0.55 8.24 8.50 1s1nA3 VAL 160 HA 0.04 0.12 0.67 -0.75 4.13 4.20 1s1nA3 VAL 160 HB 0.04 0.02 0.08 -0.04 2.12 2.22 1s1nA3 VAL 160 HG13 0.03 0.02 -0.30 -0.04 0.97 0.68 1s1nA3 VAL 160 HG23 0.07 0.03 -0.25 -0.04 0.95 0.76 1s1nA3 GLY 161 H 0.12 0.12 0.08 -0.55 8.43 8.21 1s1nA3 GLY 161 HA2 0.00 0.23 0.79 -0.51 4.01 4.51 1s1nA3 GLY 161 HA3 -0.01 0.06 0.29 -0.51 4.01 3.84 1s1nA3 ASP 162 H 0.00 0.23 0.09 -0.55 8.40 8.17 1s1nA3 ASP 162 HA 0.07 0.20 1.07 -0.75 4.63 5.22 1s1nA3 ASP 162 HB2 0.02 -0.07 0.08 -0.04 2.71 2.70 1s1nA3 ASP 162 HB3 -0.00 0.02 0.23 -0.04 2.70 2.91 1s1nA3 PHE 163 H -0.16 0.27 0.10 -0.55 8.34 8.00 1s1nA3 PHE 163 HA -0.18 0.16 0.92 -0.75 4.62 4.77 1s1nA3 PHE 163 HB2 -0.09 -0.06 -0.04 -0.04 3.15 2.92 1s1nA3 PHE 163 HB3 -0.87 -0.04 0.01 -0.04 3.06 2.12 1s1nA3 PHE 163 HD2 -0.05 -0.04 0.08 -0.04 7.28 7.22 1s1nA3 PHE 163 HE2 0.05 -0.07 0.07 -0.04 7.38 7.39 1s1nA3 PHE 163 HZ 0.06 -0.11 0.09 -0.04 7.32 7.31 1s1nA3 THR 164 H -0.85 0.15 0.21 -0.55 8.28 7.25 1s1nA3 THR 164 HA -0.46 0.09 0.90 -0.75 4.39 4.16 1s1nA3 THR 164 HB -0.30 -0.01 -0.00 -0.04 4.32 3.97 1s1nA3 THR 164 HG23 -0.18 0.04 0.02 -0.04 1.22 1.07 1s1nA3 ALA 165 H -0.31 0.09 -0.04 -0.55 8.40 7.59 1s1nA3 ALA 165 HA -0.38 -0.00 0.69 -0.75 4.34 3.90 1s1nA3 ALA 165 HB3 -0.10 0.03 -0.23 -0.04 1.41 1.06 1s1nA3 GLN 166 H -0.07 -0.06 0.25 -0.55 8.47 8.05 1s1nA3 GLN 166 HA -0.05 0.21 0.81 -0.75 4.36 4.58 1s1nA3 GLN 166 HB2 0.11 -0.07 0.11 -0.04 2.15 2.26 1s1nA3 GLN 166 HB3 0.05 0.02 0.05 -0.04 2.02 2.10 1s1nA3 GLN 166 HG2 -0.02 0.05 -0.13 -0.04 2.40 2.26 1s1nA3 GLN 166 HG3 -0.11 0.06 -0.17 -0.04 2.39 2.14 1s1nA3 GLN 166 HE21 0.09 0.01 -0.02 -0.04 6.97 7.02 1s1nA3 GLN 166 HE22 0.15 -0.00 0.00 -0.04 7.69 7.80 1s1nA3 GLN 167 H 0.04 -0.19 0.24 -0.55 8.47 8.01 1s1nA3 GLN 167 HA 0.01 0.29 0.82 -0.75 4.36 4.73 1s1nA3 GLN 167 HB2 0.06 -0.13 0.10 -0.04 2.15 2.14 1s1nA3 GLN 167 HB3 0.02 0.03 0.15 -0.04 2.02 2.17 1s1nA3 GLN 167 HG2 0.09 -0.09 -0.05 -0.04 2.40 2.31 1s1nA3 GLN 167 HG3 0.05 0.06 0.00 -0.04 2.39 2.47 1s1nA3 GLN 167 HE21 0.05 -0.15 -0.32 -0.04 6.97 6.51 1s1nA3 GLN 167 HE22 0.03 0.06 -0.09 -0.04 7.69 7.65 1s1nA3 VAL 168 H 0.01 0.19 0.09 -0.55 8.24 7.98 1s1nA3 VAL 168 HA 0.01 0.22 0.62 -0.75 4.13 4.23 1s1nA3 VAL 168 HB 0.00 0.01 0.05 -0.04 2.12 2.15 1s1nA3 VAL 168 HG13 0.00 -0.01 0.07 -0.04 0.97 0.99 1s1nA3 VAL 168 HG23 0.01 0.02 0.10 -0.04 0.95 1.03 1s1nA3 GLY 169 H 0.05 -0.01 -0.91 -0.55 8.43 7.02 1s1nA3 GLY 169 HA2 0.05 0.24 0.83 -0.51 4.01 4.63 1s1nA3 GLY 169 HA3 0.07 -0.03 0.26 -0.51 4.01 3.79 1s1nA3 ASP 170 H 0.13 -0.09 0.11 -0.55 8.40 7.99 1s1nA3 ASP 170 HA 0.25 -0.22 0.58 -0.75 4.63 4.49 1s1nA3 ASP 170 HB2 0.16 -0.19 0.22 -0.04 2.71 2.85 1s1nA3 ASP 170 HB3 0.13 0.19 0.09 -0.04 2.70 3.06 1s1nA3 LEU 171 H 0.23 0.10 0.06 -0.55 8.37 8.21 1s1nA3 LEU 171 HA 0.03 0.25 0.67 -0.75 4.35 4.54 1s1nA3 LEU 171 HB2 0.37 -0.04 -0.16 -0.04 1.64 1.77 1s1nA3 LEU 171 HB3 0.18 -0.03 -0.13 -0.04 1.64 1.61 1s1nA3 LEU 171 HG 0.13 0.06 -0.65 -0.04 1.64 1.13 1s1nA3 LEU 171 HD13 0.11 -0.02 -0.45 -0.04 0.93 0.53 1s1nA3 LEU 171 HD23 0.06 0.02 -0.20 -0.04 0.89 0.73 1s1nA3 THR 172 H -0.01 0.19 -0.02 -0.55 8.28 7.89 1s1nA3 THR 172 HA -0.40 0.29 0.96 -0.75 4.39 4.49 1s1nA3 THR 172 HB -0.08 -0.00 0.20 -0.04 4.32 4.40 1s1nA3 THR 172 HG23 -0.14 0.02 -0.01 -0.04 1.22 1.05 1s1nA3 PHE 173 H -0.90 0.32 0.01 -0.55 8.34 7.21 1s1nA3 PHE 173 HA -0.01 0.17 0.87 -0.75 4.62 4.90 1s1nA3 PHE 173 HB2 0.01 0.02 0.02 -0.04 3.15 3.15 1s1nA3 PHE 173 HB3 0.01 -0.03 -0.13 -0.04 3.06 2.88 1s1nA3 PHE 173 HD2 0.05 0.01 -0.33 -0.04 7.28 6.97 1s1nA3 PHE 173 HE2 0.14 -0.05 -0.11 -0.04 7.38 7.31 1s1nA3 PHE 173 HZ 0.21 0.01 -0.05 -0.04 7.32 7.44 1s1nA3 LYS 174 H 0.19 0.15 0.12 -0.55 8.42 8.33 1s1nA3 LYS 174 HA 0.10 0.06 1.00 -0.75 4.32 4.73 1s1nA3 LYS 174 HB2 0.03 0.03 -0.07 -0.04 1.87 1.82 1s1nA3 LYS 174 HB3 0.03 0.01 -0.23 -0.04 1.79 1.56 1s1nA3 LYS 174 HG2 0.06 -0.08 0.01 -0.04 1.46 1.41 1s1nA3 LYS 174 HG3 0.04 0.08 -0.37 -0.04 1.46 1.18 1s1nA3 LYS 174 HD2 0.02 0.02 -0.09 -0.04 1.69 1.60 1s1nA3 LYS 174 HD3 0.02 0.03 -0.12 -0.04 1.68 1.56 1s1nA3 LYS 174 HE2 0.01 0.00 -0.11 -0.04 2.99 2.85 1s1nA3 LYS 174 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1s1nA3 LYS 175 H 0.09 0.08 -0.33 -0.55 8.42 7.71 1s1nA3 LYS 175 HA 0.07 -0.15 -0.22 -0.75 4.32 3.27 1s1nA3 LYS 175 HB2 0.04 -0.14 -0.27 -0.04 1.87 1.46 1s1nA3 LYS 175 HB3 0.03 -0.01 -0.05 -0.04 1.79 1.73 1s1nA3 LYS 175 HG2 0.02 0.00 -0.01 -0.04 1.46 1.43 1s1nA3 LYS 175 HG3 0.03 0.14 -0.21 -0.04 1.46 1.37 1s1nA3 LYS 175 HD2 0.00 -0.06 0.01 -0.04 1.69 1.60 1s1nA3 LYS 175 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1s1nA3 LYS 175 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1s1nA3 LYS 175 HE3 0.01 0.12 0.04 -0.04 2.99 3.12 1s1nA3 GLY 176 H 0.05 0.19 0.24 -0.55 8.43 8.36 1s1nA3 GLY 176 HA2 0.01 0.03 0.40 -0.51 4.01 3.94 1s1nA3 GLY 176 HA3 0.02 0.09 0.86 -0.51 4.01 4.47 1s1nA3 GLU 177 H -0.01 0.18 0.41 -0.55 8.60 8.63 1s1nA3 GLU 177 HA -0.07 0.19 0.90 -0.75 4.29 4.56 1s1nA3 GLU 177 HB2 -0.02 -0.02 0.17 -0.04 2.09 2.17 1s1nA3 GLU 177 HB3 0.02 0.10 -0.01 -0.04 1.99 2.06 1s1nA3 GLU 177 HG2 0.03 -0.03 0.08 -0.04 2.34 2.38 1s1nA3 GLU 177 HG3 -0.05 0.07 -0.47 -0.04 2.34 1.86 1s1nA3 ILE 178 H -0.17 0.13 0.20 -0.55 8.25 7.86 1s1nA3 ILE 178 HA -0.23 0.20 0.95 -0.75 4.18 4.34 1s1nA3 ILE 178 HB -0.25 -0.07 0.18 -0.04 1.89 1.71 1s1nA3 ILE 178 HG12 -1.07 0.00 0.02 -0.04 1.49 0.39 1s1nA3 ILE 178 HG13 -1.34 0.09 -0.06 -0.04 1.21 -0.15 1s1nA3 ILE 178 HG23 -0.18 0.03 -0.10 -0.04 0.93 0.64 1s1nA3 ILE 178 HD13 -0.56 -0.01 -0.16 -0.04 0.88 0.11 1s1nA3 LEU 179 H -0.11 0.64 0.42 -0.55 8.37 8.78 1s1nA3 LEU 179 HA -0.06 0.21 0.95 -0.75 4.35 4.69 1s1nA3 LEU 179 HB2 -0.17 -0.06 -0.08 -0.04 1.64 1.29 1s1nA3 LEU 179 HB3 -0.12 0.05 0.19 -0.04 1.64 1.72 1s1nA3 LEU 179 HG -0.40 -0.06 -0.11 -0.04 1.64 1.03 1s1nA3 LEU 179 HD13 -0.06 0.03 -0.11 -0.04 0.93 0.75 1s1nA3 LEU 179 HD23 -0.24 -0.04 -0.25 -0.04 0.89 0.32 1s1nA3 LEU 180 H -0.02 0.34 0.39 -0.55 8.37 8.54 1s1nA3 LEU 180 HA 0.05 0.29 0.94 -0.75 4.35 4.88 1s1nA3 LEU 180 HB2 0.02 0.03 -0.09 -0.04 1.64 1.57 1s1nA3 LEU 180 HB3 0.02 -0.08 0.03 -0.04 1.64 1.57 1s1nA3 LEU 180 HG 0.06 -0.09 -0.09 -0.04 1.64 1.48 1s1nA3 LEU 180 HD13 0.05 0.05 -0.33 -0.04 0.93 0.65 1s1nA3 LEU 180 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.79 1s1nA3 VAL 181 H 0.07 0.37 0.27 -0.55 8.24 8.41 1s1nA3 VAL 181 HA 0.02 0.16 0.94 -0.75 4.13 4.49 1s1nA3 VAL 181 HB -0.04 -0.08 0.17 -0.04 2.12 2.13 1s1nA3 VAL 181 HG13 -0.21 0.02 -0.16 -0.04 0.97 0.58 1s1nA3 VAL 181 HG23 -0.49 0.07 -0.32 -0.04 0.95 0.17 1s1nA3 ILE 182 H 0.13 0.71 0.17 -0.55 8.25 8.71 1s1nA3 ILE 182 HA 0.13 0.13 0.89 -0.75 4.18 4.58 1s1nA3 ILE 182 HB 0.07 -0.01 0.06 -0.04 1.89 1.96 1s1nA3 ILE 182 HG12 0.08 0.16 0.15 -0.04 1.49 1.83 1s1nA3 ILE 182 HG13 0.06 -0.04 -0.03 -0.04 1.21 1.16 1s1nA3 ILE 182 HG23 0.07 -0.00 -0.26 -0.04 0.93 0.70 1s1nA3 ILE 182 HD13 0.06 -0.06 -0.19 -0.04 0.88 0.65 1s1nA3 GLU 183 H 0.17 0.26 0.05 -0.55 8.60 8.54 1s1nA3 GLU 183 HA -0.01 0.05 0.32 -0.75 4.29 3.90 1s1nA3 GLU 183 HB2 0.05 0.23 0.47 -0.04 2.09 2.80 1s1nA3 GLU 183 HB3 0.11 -0.35 0.11 -0.04 1.99 1.82 1s1nA3 GLU 183 HG2 -0.13 0.13 -0.09 -0.04 2.34 2.21 1s1nA3 GLU 183 HG3 -0.04 -0.02 0.09 -0.04 2.34 2.32 1s1nA3 LYS 184 H -0.23 0.17 0.09 -0.55 8.42 7.90 1s1nA3 LYS 184 HA -1.74 0.13 0.82 -0.75 4.32 2.78 1s1nA3 LYS 184 HB2 -0.29 0.00 0.15 -0.04 1.87 1.69 1s1nA3 LYS 184 HB3 -0.50 0.06 -0.03 -0.04 1.79 1.27 1s1nA3 LYS 184 HG2 -0.21 0.07 -0.16 -0.04 1.46 1.12 1s1nA3 LYS 184 HG3 -0.13 -0.13 -0.27 -0.04 1.46 0.89 1s1nA3 LYS 184 HD2 -0.08 -0.00 -0.01 -0.04 1.69 1.55 1s1nA3 LYS 184 HD3 -0.08 0.02 -0.03 -0.04 1.68 1.55 1s1nA3 LYS 184 HE2 0.09 0.02 -0.04 -0.04 2.99 3.02 1s1nA3 LYS 184 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1s1nA3 LYS 185 H -2.67 0.13 -0.18 -0.55 8.42 5.14 1s1nA3 LYS 185 HA -0.32 -0.17 0.29 -0.75 4.32 3.37 1s1nA3 LYS 185 HB2 -0.08 -0.04 -0.15 -0.04 1.87 1.56 1s1nA3 LYS 185 HB3 -0.31 0.08 -0.01 -0.04 1.79 1.51 1s1nA3 LYS 185 HG2 -0.03 0.19 -0.11 -0.04 1.46 1.47 1s1nA3 LYS 185 HG3 -0.02 -0.25 -0.03 -0.04 1.46 1.12 1s1nA3 LYS 185 HD2 0.25 -0.34 0.03 -0.04 1.69 1.59 1s1nA3 LYS 185 HD3 0.31 0.12 -0.02 -0.04 1.68 2.05 1s1nA3 LYS 185 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.88 1s1nA3 LYS 185 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 1s1nA3 PRO 186 HA -0.08 0.18 0.70 -0.51 4.44 4.72 1s1nA3 PRO 186 HB2 0.01 -0.06 0.13 -0.04 2.28 2.33 1s1nA3 PRO 186 HB3 -0.04 0.06 0.14 -0.04 2.02 2.13 1s1nA3 PRO 186 HG2 -0.03 0.01 0.07 -0.04 2.03 2.04 1s1nA3 PRO 186 HG3 -0.11 0.17 0.11 -0.04 2.03 2.16 1s1nA3 PRO 186 HD2 0.06 -0.19 0.23 -0.04 3.68 3.74 1s1nA3 PRO 186 HD3 -0.21 0.34 -0.29 -0.04 3.65 3.45 1s1nA3 ASP 187 H 0.12 0.10 0.06 -0.55 8.40 8.13 1s1nA3 ASP 187 HA 0.07 0.27 0.75 -0.75 4.63 4.96 1s1nA3 ASP 187 HB2 0.14 0.04 0.13 -0.04 2.71 2.98 1s1nA3 ASP 187 HB3 0.09 0.01 -0.12 -0.04 2.70 2.63 1s1nA3 GLY 188 H 0.02 0.03 -0.23 -0.55 8.43 7.70 1s1nA3 GLY 188 HA2 -0.20 -0.07 0.27 -0.51 4.01 3.51 1s1nA3 GLY 188 HA3 -0.49 0.28 0.86 -0.51 4.01 4.15 1s1nA3 TRP 189 H 0.15 -0.13 0.03 -0.55 7.97 7.47 1s1nA3 TRP 189 HA 0.15 0.30 0.80 -0.75 4.62 5.11 1s1nA3 TRP 189 HB2 -0.02 -0.12 -0.10 -0.04 3.23 2.95 1s1nA3 TRP 189 HB3 0.01 0.08 -0.20 -0.04 3.23 3.07 1s1nA3 TRP 189 HD1 0.10 -0.01 -0.25 -0.04 7.22 7.02 1s1nA3 TRP 189 HE1 0.12 0.08 -0.00 -0.04 10.20 10.35 1s1nA3 TRP 189 HE3 0.00 -0.21 -0.58 -0.04 7.59 6.76 1s1nA3 TRP 189 HZ2 0.06 -0.04 -0.02 -0.04 7.44 7.40 1s1nA3 TRP 189 HZ3 0.01 0.15 -0.04 -0.04 7.13 7.21 1s1nA3 TRP 189 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 1s1nA3 TRP 190 H 0.42 0.79 0.19 -0.55 7.97 8.82 1s1nA3 TRP 190 HA 0.05 0.04 0.38 -0.75 4.62 4.33 1s1nA3 TRP 190 HB2 -0.08 0.07 -0.16 -0.04 3.23 3.01 1s1nA3 TRP 190 HB3 -0.06 0.03 -0.06 -0.04 3.23 3.11 1s1nA3 TRP 190 HD1 -0.16 0.10 -0.17 -0.04 7.22 6.94 1s1nA3 TRP 190 HE1 -0.15 -0.15 -0.14 -0.04 10.20 9.71 1s1nA3 TRP 190 HE3 -0.09 0.12 0.02 -0.04 7.59 7.60 1s1nA3 TRP 190 HZ2 -0.08 0.01 -0.06 -0.04 7.44 7.27 1s1nA3 TRP 190 HZ3 -0.02 0.02 -0.05 -0.04 7.13 7.04 1s1nA3 TRP 190 HH2 -0.01 0.03 -0.05 -0.04 7.19 7.12 1s1nA3 ILE 191 H 0.22 0.22 -0.32 -0.55 8.25 7.82 1s1nA3 ILE 191 HA 0.19 0.17 1.24 -0.75 4.18 5.03 1s1nA3 ILE 191 HB 0.10 0.15 0.29 -0.04 1.89 2.39 1s1nA3 ILE 191 HG12 0.14 -0.01 -0.14 -0.04 1.49 1.43 1s1nA3 ILE 191 HG13 0.11 -0.13 -0.05 -0.04 1.21 1.10 1s1nA3 ILE 191 HG23 0.09 -0.01 0.05 -0.04 0.93 1.02 1s1nA3 ILE 191 HD13 0.05 -0.01 0.01 -0.04 0.88 0.89 1s1nA3 ALA 192 H 0.12 0.22 0.11 -0.55 8.40 8.30 1s1nA3 ALA 192 HA 0.04 0.21 0.99 -0.75 4.34 4.83 1s1nA3 ALA 192 HB3 -0.04 -0.04 0.07 -0.04 1.41 1.36 1s1nA3 LYS 193 H 0.01 0.29 0.42 -0.55 8.42 8.58 1s1nA3 LYS 193 HA 0.04 0.27 0.93 -0.75 4.32 4.80 1s1nA3 LYS 193 HB2 0.02 -0.10 0.09 -0.04 1.87 1.83 1s1nA3 LYS 193 HB3 0.02 0.09 0.13 -0.04 1.79 1.99 1s1nA3 LYS 193 HG2 0.03 0.12 -0.03 -0.04 1.46 1.55 1s1nA3 LYS 193 HG3 0.04 -0.04 -0.42 -0.04 1.46 1.00 1s1nA3 LYS 193 HD2 0.03 0.00 -0.06 -0.04 1.69 1.62 1s1nA3 LYS 193 HD3 0.03 -0.07 -0.08 -0.04 1.68 1.52 1s1nA3 LYS 193 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.92 1s1nA3 LYS 193 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1s1nA3 ASP 194 H 0.02 0.40 0.17 -0.55 8.40 8.45 1s1nA3 ASP 194 HA -0.02 0.34 0.99 -0.75 4.63 5.18 1s1nA3 ASP 194 HB2 0.03 -0.01 0.17 -0.04 2.71 2.85 1s1nA3 ASP 194 HB3 0.05 0.01 -0.11 -0.04 2.70 2.62 1s1nA3 ALA 195 H -0.00 0.21 0.13 -0.55 8.40 8.19 1s1nA3 ALA 195 HA -0.00 0.21 0.72 -0.75 4.34 4.52 1s1nA3 ALA 195 HB3 -0.02 0.03 0.18 -0.04 1.41 1.55 1s1nA3 LYS 196 H 0.01 -0.05 -0.69 -0.55 8.42 7.14 1s1nA3 LYS 196 HA 0.01 0.25 0.81 -0.75 4.32 4.64 1s1nA3 LYS 196 HB2 0.01 0.04 -0.07 -0.04 1.87 1.81 1s1nA3 LYS 196 HB3 0.02 -0.14 0.04 -0.04 1.79 1.67 1s1nA3 LYS 196 HG2 0.01 0.01 -0.00 -0.04 1.46 1.43 1s1nA3 LYS 196 HG3 0.01 -0.03 -0.11 -0.04 1.46 1.29 1s1nA3 LYS 196 HD2 0.01 -0.00 0.05 -0.04 1.69 1.70 1s1nA3 LYS 196 HD3 0.01 0.05 0.17 -0.04 1.68 1.86 1s1nA3 LYS 196 HE2 0.01 0.05 0.05 -0.04 2.99 3.05 1s1nA3 LYS 196 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1s1nA3 GLY 197 H 0.02 -0.07 -0.00 -0.55 8.43 7.83 1s1nA3 GLY 197 HA2 0.01 0.06 0.35 -0.51 4.01 3.93 1s1nA3 GLY 197 HA3 0.01 0.21 0.76 -0.51 4.01 4.48 1s1nA3 ASN 198 H 0.02 0.02 -0.08 -0.55 8.53 7.95 1s1nA3 ASN 198 HA 0.03 0.12 0.41 -0.75 4.76 4.57 1s1nA3 ASN 198 HB2 0.03 0.11 0.07 -0.04 2.88 3.06 1s1nA3 ASN 198 HB3 0.02 0.04 0.08 -0.04 2.79 2.89 1s1nA3 ASN 198 HD21 0.02 0.09 -0.02 -0.04 7.03 7.08 1s1nA3 ASN 198 HD22 0.03 -0.00 -0.03 -0.04 7.74 7.69 1s1nA3 GLU 199 H 0.04 0.19 0.22 -0.55 8.60 8.51 1s1nA3 GLU 199 HA 0.06 0.12 1.04 -0.75 4.29 4.75 1s1nA3 GLU 199 HB2 0.05 0.05 0.10 -0.04 2.09 2.25 1s1nA3 GLU 199 HB3 0.04 -0.09 0.06 -0.04 1.99 1.96 1s1nA3 GLU 199 HG2 0.06 -0.08 -0.22 -0.04 2.34 2.06 1s1nA3 GLU 199 HG3 0.07 0.17 -0.01 -0.04 2.34 2.53 1s1nA3 GLY 200 H 0.09 0.54 0.24 -0.55 8.43 8.75 1s1nA3 GLY 200 HA2 0.12 0.48 0.77 -0.51 4.01 4.87 1s1nA3 GLY 200 HA3 0.18 -0.20 0.20 -0.51 4.01 3.67 1s1nA3 LEU 201 H 0.25 0.10 0.09 -0.55 8.37 8.26 1s1nA3 LEU 201 HA 0.32 0.26 0.93 -0.75 4.35 5.10 1s1nA3 LEU 201 HB2 0.27 -0.15 -0.24 -0.04 1.64 1.48 1s1nA3 LEU 201 HB3 0.52 -0.02 0.07 -0.04 1.64 2.16 1s1nA3 LEU 201 HG 0.13 0.10 -0.16 -0.04 1.64 1.66 1s1nA3 LEU 201 HD13 -0.03 -0.04 -0.01 -0.04 0.93 0.81 1s1nA3 LEU 201 HD23 0.12 0.03 -0.09 -0.04 0.89 0.91 1s1nA3 VAL 202 H 0.24 0.23 0.03 -0.55 8.24 8.18 1s1nA3 VAL 202 HA 0.21 0.15 0.67 -0.75 4.13 4.40 1s1nA3 VAL 202 HB -0.05 0.05 -0.02 -0.04 2.12 2.06 1s1nA3 VAL 202 HG13 0.20 -0.04 -0.21 -0.04 0.97 0.87 1s1nA3 VAL 202 HG23 -0.12 0.03 -0.25 -0.04 0.95 0.57 1s1nA3 PRO 203 HA -0.04 0.18 0.38 -0.51 4.44 4.45 1s1nA3 PRO 203 HB2 -0.28 -0.20 0.12 -0.04 2.28 1.87 1s1nA3 PRO 203 HB3 -0.54 0.27 0.17 -0.04 2.02 1.88 1s1nA3 PRO 203 HG2 -0.09 -0.11 -0.19 -0.04 2.03 1.59 1s1nA3 PRO 203 HG3 -0.09 0.08 0.03 -0.04 2.03 2.01 1s1nA3 PRO 203 HD2 0.04 0.07 0.11 -0.04 3.68 3.86 1s1nA3 PRO 203 HD3 0.02 0.19 0.23 -0.04 3.65 4.05 1s1nA3 ARG 204 H 0.04 0.06 0.08 -0.55 8.46 8.08 1s1nA3 ARG 204 HA -0.64 0.22 0.71 -0.75 4.34 3.88 1s1nA3 ARG 204 HB2 0.48 -0.01 0.00 -0.04 1.90 2.33 1s1nA3 ARG 204 HB3 0.08 -0.02 0.01 -0.04 1.80 1.84 1s1nA3 ARG 204 HG2 -0.13 0.07 -0.20 -0.04 1.67 1.37 1s1nA3 ARG 204 HG3 -0.48 0.01 -0.02 -0.04 1.67 1.14 1s1nA3 ARG 204 HD2 0.06 0.03 -0.06 -0.04 3.22 3.20 1s1nA3 ARG 204 HD3 0.35 -0.01 -0.06 -0.04 3.22 3.46 1s1nA3 THR 205 H -0.18 -0.07 0.08 -0.55 8.28 7.56 1s1nA3 THR 205 HA -0.33 0.08 0.35 -0.75 4.39 3.74 1s1nA3 THR 205 HB -1.16 0.07 -0.02 -0.04 4.32 3.18 1s1nA3 THR 205 HG23 -0.28 -0.01 0.09 -0.04 1.22 0.98 1s1nA3 TYR 206 H -0.28 0.01 -0.55 -0.55 8.29 6.93 1s1nA3 TYR 206 HA -0.04 0.25 0.79 -0.75 4.56 4.81 1s1nA3 TYR 206 HB2 -0.02 -0.02 0.04 -0.04 3.06 3.02 1s1nA3 TYR 206 HB3 0.00 -0.08 0.08 -0.04 2.98 2.94 1s1nA3 TYR 206 HD2 -0.07 0.05 -0.08 -0.04 7.15 7.01 1s1nA3 TYR 206 HE2 -0.09 0.03 -0.05 -0.04 6.85 6.70 1s1nA3 LEU 207 H -0.11 0.64 -0.17 -0.55 8.37 8.19 1s1nA3 LEU 207 HA -0.06 0.17 0.96 -0.75 4.35 4.67 1s1nA3 LEU 207 HB2 -0.36 0.03 0.00 -0.04 1.64 1.26 1s1nA3 LEU 207 HB3 -0.24 -0.04 -0.13 -0.04 1.64 1.18 1s1nA3 LEU 207 HG -0.15 0.08 -0.15 -0.04 1.64 1.38 1s1nA3 LEU 207 HD13 -0.32 0.03 -0.17 -0.04 0.93 0.44 1s1nA3 LEU 207 HD23 -0.79 0.01 -0.18 -0.04 0.89 -0.12 1s1nA3 GLU 208 H 0.04 0.59 0.32 -0.55 8.60 9.00 1s1nA3 GLU 208 HA 0.04 0.19 0.82 -0.75 4.29 4.59 1s1nA3 GLU 208 HB2 0.03 -0.03 0.01 -0.04 2.09 2.07 1s1nA3 GLU 208 HB3 0.01 0.06 0.07 -0.04 1.99 2.08 1s1nA3 GLU 208 HG2 0.01 0.08 -0.05 -0.04 2.34 2.34 1s1nA3 GLU 208 HG3 0.03 -0.11 -0.50 -0.04 2.34 1.72 1s1nA3 PRO 209 HA -0.72 0.08 0.45 -0.51 4.44 3.74 1s1nA3 PRO 209 HB2 -0.23 -0.05 0.05 -0.04 2.28 2.01 1s1nA3 PRO 209 HB3 -0.39 0.04 0.10 -0.04 2.02 1.73 1s1nA3 PRO 209 HG2 -0.10 0.03 0.06 -0.04 2.03 1.98 1s1nA3 PRO 209 HG3 -0.10 0.06 0.07 -0.04 2.03 2.02 1s1nA3 PRO 209 HD2 -0.04 0.11 0.23 -0.04 3.68 3.95 1s1nA3 PRO 209 HD3 -0.07 0.16 0.16 -0.04 3.65 3.86 1s1nA3 TYR 210 H -0.19 0.47 0.28 -0.55 8.29 8.30 1s1nA3 TYR 210 HA -0.09 0.17 0.66 -0.75 4.56 4.55 1s1nA3 TYR 210 HB2 -0.06 -0.04 -0.43 -0.04 3.06 2.48 1s1nA3 TYR 210 HB3 -0.07 0.03 -0.14 -0.04 2.98 2.77 1s1nA3 TYR 210 HD2 -0.03 0.03 0.00 -0.04 7.15 7.11 1s1nA3 TYR 210 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.78 1s1nA3 SER 211 H -0.16 0.18 -0.21 -0.55 8.46 7.72 1s1nA3 SER 211 HA -0.10 0.17 0.78 -0.75 4.49 4.58 1s1nA3 SER 211 HB2 -0.12 -0.02 0.09 -0.04 3.95 3.86 1s1nA3 SER 211 HB3 -0.11 0.02 0.18 -0.04 3.93 3.97 1s1nA3 GLU 212 H -0.34 0.40 -0.54 -0.55 8.60 7.57 1s1nA3 GLU 212 HA -0.16 0.23 0.62 -0.75 4.29 4.23 1s1nA3 GLU 212 HB2 -0.24 0.03 -0.01 -0.04 2.09 1.83 1s1nA3 GLU 212 HB3 -0.26 0.03 -0.17 -0.04 1.99 1.55 1s1nA3 GLU 212 HG2 -0.80 0.03 -0.07 -0.04 2.34 1.47 1s1nA3 GLU 212 HG3 -0.96 -0.11 -0.28 -0.04 2.34 0.95