============================================================================= 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 5.903 10.051 -3.452 -99.200 -91.000 PHE 11 1.000 7.227 14.641 -18.571 -99.200 -91.000 PHE 21 1.000 3.086 14.186 -14.302 -99.200 -91.000 TRP 37 1.040 10.993 7.296 -16.325 -99.200 -91.000 TRP6 37 1.020 12.555 6.206 -17.659 -99.200 -91.000 TRP 38 1.040 9.643 7.516 -8.727 -99.200 -91.000 TRP6 38 1.020 9.099 7.388 -6.466 -99.200 -91.000 TYR 54 0.840 9.970 18.711 -12.051 -99.200 -91.000 TYR 58 0.840 -1.752 15.259 0.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1nA14 THR 153 H 0.02 0.00 0.08 -0.55 8.28 7.83 1s1nA14 THR 153 HA 0.03 -0.05 0.20 -0.75 4.39 3.81 1s1nA14 THR 153 HB 0.02 -0.02 0.06 -0.04 4.32 4.33 1s1nA14 THR 153 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 1s1nA14 GLY 154 H 0.04 0.01 0.10 -0.55 8.43 8.04 1s1nA14 GLY 154 HA2 0.09 -0.07 0.40 -0.51 4.01 3.91 1s1nA14 GLY 154 HA3 0.08 0.35 0.96 -0.51 4.01 4.90 1s1nA14 GLU 155 H 0.21 0.18 0.29 -0.55 8.60 8.73 1s1nA14 GLU 155 HA 0.09 0.19 0.78 -0.75 4.29 4.59 1s1nA14 GLU 155 HB2 0.13 0.03 -0.05 -0.04 2.09 2.16 1s1nA14 GLU 155 HB3 0.39 -0.06 0.02 -0.04 1.99 2.30 1s1nA14 GLU 155 HG2 -0.02 -0.02 -0.05 -0.04 2.34 2.20 1s1nA14 GLU 155 HG3 -0.21 0.12 -0.24 -0.04 2.34 1.96 1s1nA14 GLU 156 H 0.04 0.18 0.16 -0.55 8.60 8.44 1s1nA14 GLU 156 HA 0.20 0.13 1.14 -0.75 4.29 5.01 1s1nA14 GLU 156 HB2 0.04 0.24 0.11 -0.04 2.09 2.44 1s1nA14 GLU 156 HB3 0.07 -0.08 0.01 -0.04 1.99 1.95 1s1nA14 GLU 156 HG2 0.07 -0.06 0.11 -0.04 2.34 2.42 1s1nA14 GLU 156 HG3 0.12 -0.01 -0.00 -0.04 2.34 2.41 1s1nA14 TYR 157 H 0.22 0.42 0.23 -0.55 8.29 8.61 1s1nA14 TYR 157 HA 0.01 0.08 0.68 -0.75 4.56 4.57 1s1nA14 TYR 157 HB2 -0.14 -0.07 -0.15 -0.04 3.06 2.66 1s1nA14 TYR 157 HB3 -0.14 0.09 -0.20 -0.04 2.98 2.69 1s1nA14 TYR 157 HD2 -0.07 0.05 -0.56 -0.04 7.15 6.53 1s1nA14 TYR 157 HE2 0.08 -0.03 -0.16 -0.04 6.85 6.70 1s1nA14 ILE 158 H 0.06 0.76 0.30 -0.55 8.25 8.82 1s1nA14 ILE 158 HA -0.11 -0.01 1.16 -0.75 4.18 4.47 1s1nA14 ILE 158 HB -0.17 0.11 0.03 -0.04 1.89 1.81 1s1nA14 ILE 158 HG12 0.02 0.01 0.01 -0.04 1.49 1.49 1s1nA14 ILE 158 HG13 -0.01 0.13 -0.33 -0.04 1.21 0.96 1s1nA14 ILE 158 HG23 -0.19 0.03 -0.27 -0.04 0.93 0.46 1s1nA14 ILE 158 HD13 0.05 -0.03 -0.05 -0.04 0.88 0.81 1s1nA14 ALA 159 H -0.07 0.30 0.19 -0.55 8.40 8.28 1s1nA14 ALA 159 HA -0.07 0.36 1.00 -0.75 4.34 4.88 1s1nA14 ALA 159 HB3 -0.05 -0.01 0.20 -0.04 1.41 1.50 1s1nA14 VAL 160 H 0.08 0.47 0.34 -0.55 8.24 8.59 1s1nA14 VAL 160 HA 0.05 -0.05 0.90 -0.75 4.13 4.27 1s1nA14 VAL 160 HB 0.07 0.00 0.15 -0.04 2.12 2.31 1s1nA14 VAL 160 HG13 0.03 0.03 -0.16 -0.04 0.97 0.83 1s1nA14 VAL 160 HG23 0.14 0.03 -0.09 -0.04 0.95 0.99 1s1nA14 GLY 161 H 0.13 0.14 0.25 -0.55 8.43 8.40 1s1nA14 GLY 161 HA2 -0.01 0.16 0.79 -0.51 4.01 4.44 1s1nA14 GLY 161 HA3 -0.15 0.05 0.30 -0.51 4.01 3.70 1s1nA14 ASP 162 H -0.05 0.14 0.14 -0.55 8.40 8.07 1s1nA14 ASP 162 HA 0.05 0.19 0.76 -0.75 4.63 4.87 1s1nA14 ASP 162 HB2 -0.01 -0.13 0.05 -0.04 2.71 2.59 1s1nA14 ASP 162 HB3 -0.04 -0.04 0.10 -0.04 2.70 2.68 1s1nA14 PHE 163 H -0.47 0.76 0.31 -0.55 8.34 8.39 1s1nA14 PHE 163 HA -0.26 0.06 0.79 -0.75 4.62 4.46 1s1nA14 PHE 163 HB2 -0.35 -0.09 -0.23 -0.04 3.15 2.45 1s1nA14 PHE 163 HB3 -1.37 0.19 -0.00 -0.04 3.06 1.84 1s1nA14 PHE 163 HD2 -0.09 0.05 0.06 -0.04 7.28 7.26 1s1nA14 PHE 163 HE2 0.05 -0.07 0.09 -0.04 7.38 7.42 1s1nA14 PHE 163 HZ 0.09 -0.08 0.06 -0.04 7.32 7.34 1s1nA14 THR 164 H -1.87 0.15 0.24 -0.55 8.28 6.25 1s1nA14 THR 164 HA -0.37 0.08 0.85 -0.75 4.39 4.19 1s1nA14 THR 164 HB -0.51 -0.03 -0.01 -0.04 4.32 3.73 1s1nA14 THR 164 HG23 -0.20 0.04 -0.01 -0.04 1.22 1.00 1s1nA14 ALA 165 H -0.22 0.09 0.06 -0.55 8.40 7.79 1s1nA14 ALA 165 HA -0.13 0.11 0.88 -0.75 4.34 4.45 1s1nA14 ALA 165 HB3 -0.06 0.01 -0.21 -0.04 1.41 1.12 1s1nA14 GLN 166 H -0.07 0.06 0.19 -0.55 8.47 8.10 1s1nA14 GLN 166 HA -0.08 0.18 0.77 -0.75 4.36 4.48 1s1nA14 GLN 166 HB2 -0.00 -0.04 0.09 -0.04 2.15 2.17 1s1nA14 GLN 166 HB3 -0.02 0.00 0.01 -0.04 2.02 1.98 1s1nA14 GLN 166 HG2 -0.03 -0.00 -0.03 -0.04 2.40 2.30 1s1nA14 GLN 166 HG3 -0.08 0.03 -0.05 -0.04 2.39 2.23 1s1nA14 GLN 166 HE21 0.00 -0.04 0.00 -0.04 6.97 6.89 1s1nA14 GLN 166 HE22 -1.04 0.24 0.02 -0.04 7.69 6.88 1s1nA14 GLN 167 H -0.03 -0.13 0.15 -0.55 8.47 7.92 1s1nA14 GLN 167 HA -0.03 0.22 0.81 -0.75 4.36 4.61 1s1nA14 GLN 167 HB2 -0.05 0.01 0.20 -0.04 2.15 2.26 1s1nA14 GLN 167 HB3 -0.02 0.02 0.00 -0.04 2.02 1.98 1s1nA14 GLN 167 HG2 -0.03 -0.11 0.07 -0.04 2.40 2.28 1s1nA14 GLN 167 HG3 -0.08 -0.06 -0.33 -0.04 2.39 1.88 1s1nA14 GLN 167 HE21 -0.23 0.03 0.01 -0.04 6.97 6.74 1s1nA14 GLN 167 HE22 -0.40 -0.02 0.01 -0.04 7.69 7.23 1s1nA14 VAL 168 H -0.04 0.15 0.19 -0.55 8.24 7.98 1s1nA14 VAL 168 HA -0.03 0.21 0.79 -0.75 4.13 4.34 1s1nA14 VAL 168 HB -0.04 0.00 0.10 -0.04 2.12 2.14 1s1nA14 VAL 168 HG13 -0.03 0.02 0.02 -0.04 0.97 0.95 1s1nA14 VAL 168 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 1s1nA14 GLY 169 H -0.03 0.25 0.09 -0.55 8.43 8.19 1s1nA14 GLY 169 HA2 -0.05 0.04 0.42 -0.51 4.01 3.90 1s1nA14 GLY 169 HA3 -0.11 0.19 0.88 -0.51 4.01 4.46 1s1nA14 ASP 170 H -0.07 0.15 -0.71 -0.55 8.40 7.23 1s1nA14 ASP 170 HA 0.03 -0.04 0.51 -0.75 4.63 4.37 1s1nA14 ASP 170 HB2 -0.02 -0.09 0.05 -0.04 2.71 2.61 1s1nA14 ASP 170 HB3 0.03 0.08 -0.04 -0.04 2.70 2.73 1s1nA14 LEU 171 H 0.19 0.28 -0.04 -0.55 8.37 8.25 1s1nA14 LEU 171 HA 0.08 0.17 0.59 -0.75 4.35 4.43 1s1nA14 LEU 171 HB2 0.30 0.06 -0.41 -0.04 1.64 1.55 1s1nA14 LEU 171 HB3 0.37 -0.11 -0.23 -0.04 1.64 1.63 1s1nA14 LEU 171 HG 0.10 0.19 -0.80 -0.04 1.64 1.10 1s1nA14 LEU 171 HD13 0.13 0.01 -0.46 -0.04 0.93 0.56 1s1nA14 LEU 171 HD23 0.08 -0.03 -0.14 -0.04 0.89 0.76 1s1nA14 THR 172 H 0.09 0.01 -0.04 -0.55 8.28 7.79 1s1nA14 THR 172 HA -0.30 0.11 0.44 -0.75 4.39 3.89 1s1nA14 THR 172 HB -0.05 -0.14 0.13 -0.04 4.32 4.23 1s1nA14 THR 172 HG23 -0.15 0.04 0.03 -0.04 1.22 1.10 1s1nA14 PHE 173 H 0.05 -0.08 0.08 -0.55 8.34 7.84 1s1nA14 PHE 173 HA 0.02 -0.05 0.34 -0.75 4.62 4.17 1s1nA14 PHE 173 HB2 0.03 0.02 0.08 -0.04 3.15 3.23 1s1nA14 PHE 173 HB3 0.04 -0.08 -0.10 -0.04 3.06 2.87 1s1nA14 PHE 173 HD2 0.07 0.06 -0.41 -0.04 7.28 6.96 1s1nA14 PHE 173 HE2 0.10 0.01 -0.23 -0.04 7.38 7.22 1s1nA14 PHE 173 HZ -0.03 -0.06 -0.11 -0.04 7.32 7.08 1s1nA14 LYS 174 H 0.24 0.03 0.11 -0.55 8.42 8.24 1s1nA14 LYS 174 HA 0.08 0.15 0.90 -0.75 4.32 4.69 1s1nA14 LYS 174 HB2 0.04 -0.06 0.14 -0.04 1.87 1.95 1s1nA14 LYS 174 HB3 0.05 -0.04 -0.03 -0.04 1.79 1.73 1s1nA14 LYS 174 HG2 0.08 -0.14 -0.00 -0.04 1.46 1.36 1s1nA14 LYS 174 HG3 0.07 0.21 -0.33 -0.04 1.46 1.37 1s1nA14 LYS 174 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 1s1nA14 LYS 174 HD3 0.03 0.05 -0.01 -0.04 1.68 1.71 1s1nA14 LYS 174 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1s1nA14 LYS 174 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1s1nA14 LYS 175 H 0.06 0.07 -0.01 -0.55 8.42 7.99 1s1nA14 LYS 175 HA 0.09 0.09 0.22 -0.75 4.32 3.97 1s1nA14 LYS 175 HB2 0.05 -0.10 -0.57 -0.04 1.87 1.21 1s1nA14 LYS 175 HB3 0.04 -0.04 -0.11 -0.04 1.79 1.64 1s1nA14 LYS 175 HG2 0.03 0.02 -0.39 -0.04 1.46 1.09 1s1nA14 LYS 175 HG3 0.04 -0.12 -0.12 -0.04 1.46 1.23 1s1nA14 LYS 175 HD2 0.03 0.12 -0.01 -0.04 1.69 1.78 1s1nA14 LYS 175 HD3 0.02 -0.07 -0.07 -0.04 1.68 1.52 1s1nA14 LYS 175 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 1s1nA14 LYS 175 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1s1nA14 GLY 176 H 0.04 0.12 0.03 -0.55 8.43 8.07 1s1nA14 GLY 176 HA2 0.01 0.15 0.44 -0.51 4.01 4.09 1s1nA14 GLY 176 HA3 0.02 -0.05 0.39 -0.51 4.01 3.85 1s1nA14 GLU 177 H -0.01 0.19 -0.29 -0.55 8.60 7.95 1s1nA14 GLU 177 HA -0.04 0.19 0.81 -0.75 4.29 4.49 1s1nA14 GLU 177 HB2 -0.01 -0.08 0.11 -0.04 2.09 2.07 1s1nA14 GLU 177 HB3 0.02 0.14 -0.17 -0.04 1.99 1.94 1s1nA14 GLU 177 HG2 0.05 0.18 -0.34 -0.04 2.34 2.18 1s1nA14 GLU 177 HG3 -0.03 -0.11 -0.53 -0.04 2.34 1.63 1s1nA14 ILE 178 H -0.08 0.14 0.16 -0.55 8.25 7.92 1s1nA14 ILE 178 HA -0.20 0.23 1.11 -0.75 4.18 4.57 1s1nA14 ILE 178 HB -0.12 -0.06 0.15 -0.04 1.89 1.82 1s1nA14 ILE 178 HG12 -0.20 -0.09 -0.09 -0.04 1.49 1.07 1s1nA14 ILE 178 HG13 -0.24 -0.00 -0.02 -0.04 1.21 0.91 1s1nA14 ILE 178 HG23 -0.21 0.03 -0.09 -0.04 0.93 0.62 1s1nA14 ILE 178 HD13 -0.99 0.03 -0.16 -0.04 0.88 -0.28 1s1nA14 LEU 179 H -0.08 0.54 0.32 -0.55 8.37 8.61 1s1nA14 LEU 179 HA -0.03 0.14 0.91 -0.75 4.35 4.62 1s1nA14 LEU 179 HB2 -0.11 -0.04 -0.07 -0.04 1.64 1.38 1s1nA14 LEU 179 HB3 -0.09 0.11 0.17 -0.04 1.64 1.80 1s1nA14 LEU 179 HG -0.13 -0.10 -0.29 -0.04 1.64 1.08 1s1nA14 LEU 179 HD13 -0.43 0.01 -0.10 -0.04 0.93 0.37 1s1nA14 LEU 179 HD23 -0.02 0.05 0.00 -0.04 0.89 0.88 1s1nA14 LEU 180 H 0.02 0.48 0.33 -0.55 8.37 8.65 1s1nA14 LEU 180 HA 0.11 0.17 0.91 -0.75 4.35 4.78 1s1nA14 LEU 180 HB2 0.05 0.02 -0.12 -0.04 1.64 1.55 1s1nA14 LEU 180 HB3 0.05 -0.06 0.02 -0.04 1.64 1.61 1s1nA14 LEU 180 HG 0.08 0.10 -0.06 -0.04 1.64 1.72 1s1nA14 LEU 180 HD13 0.09 0.02 -0.28 -0.04 0.93 0.72 1s1nA14 LEU 180 HD23 0.05 0.04 -0.04 -0.04 0.89 0.90 1s1nA14 VAL 181 H 0.17 0.28 0.25 -0.55 8.24 8.39 1s1nA14 VAL 181 HA 0.17 0.10 0.86 -0.75 4.13 4.51 1s1nA14 VAL 181 HB 0.33 -0.21 0.25 -0.04 2.12 2.45 1s1nA14 VAL 181 HG13 0.30 -0.08 -0.14 -0.04 0.97 1.02 1s1nA14 VAL 181 HG23 0.21 0.02 -0.18 -0.04 0.95 0.97 1s1nA14 ILE 182 H 0.13 0.16 -0.27 -0.55 8.25 7.71 1s1nA14 ILE 182 HA 0.04 0.06 0.59 -0.75 4.18 4.11 1s1nA14 ILE 182 HB 0.04 0.05 0.33 -0.04 1.89 2.28 1s1nA14 ILE 182 HG12 0.06 -0.12 -0.45 -0.04 1.49 0.94 1s1nA14 ILE 182 HG13 0.04 -0.03 -0.09 -0.04 1.21 1.10 1s1nA14 ILE 182 HG23 0.02 -0.02 0.01 -0.04 0.93 0.90 1s1nA14 ILE 182 HD13 0.04 0.04 -0.11 -0.04 0.88 0.82 1s1nA14 GLU 183 H -0.02 0.14 -0.11 -0.55 8.60 8.06 1s1nA14 GLU 183 HA -0.14 0.03 0.33 -0.75 4.29 3.76 1s1nA14 GLU 183 HB2 -0.03 0.22 0.41 -0.04 2.09 2.65 1s1nA14 GLU 183 HB3 -0.02 -0.34 0.10 -0.04 1.99 1.68 1s1nA14 GLU 183 HG2 -0.22 0.12 -0.18 -0.04 2.34 2.03 1s1nA14 GLU 183 HG3 -0.10 -0.00 0.06 -0.04 2.34 2.26 1s1nA14 LYS 184 H -0.37 0.20 0.13 -0.55 8.42 7.83 1s1nA14 LYS 184 HA -2.55 0.12 0.92 -0.75 4.32 2.05 1s1nA14 LYS 184 HB2 -0.48 0.01 0.04 -0.04 1.87 1.41 1s1nA14 LYS 184 HB3 -0.93 0.06 -0.04 -0.04 1.79 0.83 1s1nA14 LYS 184 HG2 -1.26 0.11 -0.17 -0.04 1.46 0.10 1s1nA14 LYS 184 HG3 -0.41 -0.15 -0.36 -0.04 1.46 0.50 1s1nA14 LYS 184 HD2 -0.16 0.01 -0.07 -0.04 1.69 1.44 1s1nA14 LYS 184 HD3 -0.14 0.04 -0.06 -0.04 1.68 1.48 1s1nA14 LYS 184 HE2 0.26 0.02 -0.09 -0.04 2.99 3.13 1s1nA14 LYS 184 HE3 0.01 -0.06 -0.11 -0.04 2.99 2.80 1s1nA14 LYS 185 H -2.37 0.10 -0.04 -0.55 8.42 5.56 1s1nA14 LYS 185 HA -0.05 -0.09 0.15 -0.75 4.32 3.57 1s1nA14 LYS 185 HB2 0.43 0.01 0.03 -0.04 1.87 2.30 1s1nA14 LYS 185 HB3 0.07 0.08 0.08 -0.04 1.79 1.98 1s1nA14 LYS 185 HG2 0.06 -0.07 -0.05 -0.04 1.46 1.36 1s1nA14 LYS 185 HG3 0.50 0.09 -0.20 -0.04 1.46 1.82 1s1nA14 LYS 185 HD2 0.40 0.04 0.01 -0.04 1.69 2.09 1s1nA14 LYS 185 HD3 0.12 0.07 -0.02 -0.04 1.68 1.81 1s1nA14 LYS 185 HE2 -0.00 -0.27 0.18 -0.04 2.99 2.85 1s1nA14 LYS 185 HE3 -0.05 0.04 0.05 -0.04 2.99 2.99 1s1nA14 PRO 186 HA -0.07 0.18 0.69 -0.51 4.44 4.73 1s1nA14 PRO 186 HB2 0.02 0.04 0.05 -0.04 2.28 2.34 1s1nA14 PRO 186 HB3 -0.03 0.08 0.14 -0.04 2.02 2.16 1s1nA14 PRO 186 HG2 0.13 -0.15 0.13 -0.04 2.03 2.10 1s1nA14 PRO 186 HG3 0.06 0.10 0.02 -0.04 2.03 2.17 1s1nA14 PRO 186 HD2 0.01 -0.23 0.24 -0.04 3.68 3.66 1s1nA14 PRO 186 HD3 -0.17 0.29 -0.37 -0.04 3.65 3.36 1s1nA14 ASP 187 H -0.04 0.03 0.09 -0.55 8.40 7.93 1s1nA14 ASP 187 HA -0.11 0.26 0.67 -0.75 4.63 4.70 1s1nA14 ASP 187 HB2 -0.10 0.05 0.13 -0.04 2.71 2.75 1s1nA14 ASP 187 HB3 -0.02 -0.00 -0.16 -0.04 2.70 2.47 1s1nA14 GLY 188 H -0.13 0.04 -0.19 -0.55 8.43 7.61 1s1nA14 GLY 188 HA2 -0.17 0.01 0.32 -0.51 4.01 3.66 1s1nA14 GLY 188 HA3 -0.62 0.25 0.79 -0.51 4.01 3.92 1s1nA14 TRP 189 H -0.01 -0.04 0.00 -0.55 7.97 7.37 1s1nA14 TRP 189 HA 0.22 0.28 0.78 -0.75 4.62 5.16 1s1nA14 TRP 189 HB2 0.05 -0.06 -0.03 -0.04 3.23 3.15 1s1nA14 TRP 189 HB3 0.09 0.10 -0.09 -0.04 3.23 3.29 1s1nA14 TRP 189 HD1 0.09 0.08 -0.44 -0.04 7.22 6.91 1s1nA14 TRP 189 HE1 0.07 0.04 -0.13 -0.04 10.20 10.14 1s1nA14 TRP 189 HE3 0.03 -0.05 -0.08 -0.04 7.59 7.45 1s1nA14 TRP 189 HZ2 0.06 0.01 -0.05 -0.04 7.44 7.43 1s1nA14 TRP 189 HZ3 0.03 0.01 -0.05 -0.04 7.13 7.07 1s1nA14 TRP 189 HH2 0.04 0.02 -0.03 -0.04 7.19 7.17 1s1nA14 TRP 190 H 0.55 0.58 0.31 -0.55 7.97 8.87 1s1nA14 TRP 190 HA 0.05 0.13 0.48 -0.75 4.62 4.52 1s1nA14 TRP 190 HB2 -0.03 0.20 -0.00 -0.04 3.23 3.35 1s1nA14 TRP 190 HB3 -0.07 -0.00 -0.02 -0.04 3.23 3.09 1s1nA14 TRP 190 HD1 -0.03 0.00 -0.57 -0.04 7.22 6.59 1s1nA14 TRP 190 HE1 -0.09 0.03 -0.04 -0.04 10.20 10.05 1s1nA14 TRP 190 HE3 -0.19 0.00 -0.00 -0.04 7.59 7.35 1s1nA14 TRP 190 HZ2 -0.07 0.04 -0.02 -0.04 7.44 7.35 1s1nA14 TRP 190 HZ3 -0.13 -0.01 -0.07 -0.04 7.13 6.88 1s1nA14 TRP 190 HH2 0.04 0.03 -0.05 -0.04 7.19 7.17 1s1nA14 ILE 191 H 0.11 0.22 -0.38 -0.55 8.25 7.65 1s1nA14 ILE 191 HA 0.11 0.15 0.77 -0.75 4.18 4.45 1s1nA14 ILE 191 HB 0.04 0.14 0.34 -0.04 1.89 2.38 1s1nA14 ILE 191 HG12 0.04 -0.06 0.02 -0.04 1.49 1.45 1s1nA14 ILE 191 HG13 0.02 -0.02 0.04 -0.04 1.21 1.20 1s1nA14 ILE 191 HG23 0.03 -0.02 -0.05 -0.04 0.93 0.85 1s1nA14 ILE 191 HD13 0.04 -0.00 -0.26 -0.04 0.88 0.62 1s1nA14 ALA 192 H 0.11 0.47 0.08 -0.55 8.40 8.52 1s1nA14 ALA 192 HA 0.09 0.04 0.51 -0.75 4.34 4.21 1s1nA14 ALA 192 HB3 0.00 -0.00 0.14 -0.04 1.41 1.51 1s1nA14 LYS 193 H 0.04 0.43 0.35 -0.55 8.42 8.69 1s1nA14 LYS 193 HA 0.04 0.29 0.92 -0.75 4.32 4.82 1s1nA14 LYS 193 HB2 0.04 -0.09 0.03 -0.04 1.87 1.81 1s1nA14 LYS 193 HB3 0.03 0.06 0.09 -0.04 1.79 1.93 1s1nA14 LYS 193 HG2 0.03 0.10 0.02 -0.04 1.46 1.57 1s1nA14 LYS 193 HG3 0.04 0.02 -0.35 -0.04 1.46 1.13 1s1nA14 LYS 193 HD2 0.04 -0.00 -0.08 -0.04 1.69 1.60 1s1nA14 LYS 193 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 1s1nA14 LYS 193 HE2 0.03 0.00 -0.06 -0.04 2.99 2.92 1s1nA14 LYS 193 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1s1nA14 ASP 194 H 0.03 0.38 0.16 -0.55 8.40 8.43 1s1nA14 ASP 194 HA 0.01 0.29 0.97 -0.75 4.63 5.15 1s1nA14 ASP 194 HB2 0.04 -0.01 0.19 -0.04 2.71 2.88 1s1nA14 ASP 194 HB3 0.06 0.05 -0.11 -0.04 2.70 2.66 1s1nA14 ALA 195 H 0.02 0.17 0.15 -0.55 8.40 8.19 1s1nA14 ALA 195 HA 0.01 0.24 0.73 -0.75 4.34 4.57 1s1nA14 ALA 195 HB3 0.00 0.03 0.17 -0.04 1.41 1.57 1s1nA14 LYS 196 H 0.02 -0.12 -0.49 -0.55 8.42 7.29 1s1nA14 LYS 196 HA 0.01 0.25 0.80 -0.75 4.32 4.64 1s1nA14 LYS 196 HB2 0.02 0.03 -0.05 -0.04 1.87 1.83 1s1nA14 LYS 196 HB3 0.02 -0.14 0.05 -0.04 1.79 1.68 1s1nA14 LYS 196 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 1s1nA14 LYS 196 HG3 0.01 0.07 0.12 -0.04 1.46 1.62 1s1nA14 LYS 196 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 1s1nA14 LYS 196 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1s1nA14 LYS 196 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.91 1s1nA14 LYS 196 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.91 1s1nA14 GLY 197 H 0.02 -0.12 -0.02 -0.55 8.43 7.76 1s1nA14 GLY 197 HA2 0.02 0.08 0.34 -0.51 4.01 3.94 1s1nA14 GLY 197 HA3 0.02 0.20 0.72 -0.51 4.01 4.44 1s1nA14 ASN 198 H 0.02 0.01 -0.03 -0.55 8.53 7.99 1s1nA14 ASN 198 HA 0.02 0.09 0.38 -0.75 4.76 4.51 1s1nA14 ASN 198 HB2 0.04 0.12 0.09 -0.04 2.88 3.09 1s1nA14 ASN 198 HB3 0.03 0.02 0.10 -0.04 2.79 2.90 1s1nA14 ASN 198 HD21 0.03 0.08 0.01 -0.04 7.03 7.11 1s1nA14 ASN 198 HD22 0.05 -0.04 -0.01 -0.04 7.74 7.70 1s1nA14 GLU 199 H 0.03 0.17 0.24 -0.55 8.60 8.50 1s1nA14 GLU 199 HA 0.05 0.15 0.83 -0.75 4.29 4.57 1s1nA14 GLU 199 HB2 0.04 0.15 0.13 -0.04 2.09 2.37 1s1nA14 GLU 199 HB3 0.03 -0.06 -0.05 -0.04 1.99 1.87 1s1nA14 GLU 199 HG2 0.02 -0.10 -0.18 -0.04 2.34 2.03 1s1nA14 GLU 199 HG3 0.03 0.02 -0.19 -0.04 2.34 2.16 1s1nA14 GLY 200 H 0.06 0.59 0.15 -0.55 8.43 8.69 1s1nA14 GLY 200 HA2 0.03 0.12 0.36 -0.51 4.01 4.01 1s1nA14 GLY 200 HA3 0.06 0.10 0.44 -0.51 4.01 4.11 1s1nA14 LEU 201 H -0.00 0.46 0.08 -0.55 8.37 8.35 1s1nA14 LEU 201 HA 0.11 0.26 0.50 -0.75 4.35 4.46 1s1nA14 LEU 201 HB2 -0.18 -0.09 -0.02 -0.04 1.64 1.31 1s1nA14 LEU 201 HB3 -0.33 0.01 0.03 -0.04 1.64 1.31 1s1nA14 LEU 201 HG -0.15 0.03 -0.07 -0.04 1.64 1.40 1s1nA14 LEU 201 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.63 1s1nA14 LEU 201 HD23 -1.34 -0.01 -0.07 -0.04 0.89 -0.56 1s1nA14 VAL 202 H 0.20 0.45 0.55 -0.55 8.24 8.90 1s1nA14 VAL 202 HA 0.33 0.19 0.87 -0.75 4.13 4.77 1s1nA14 VAL 202 HB -0.34 0.06 0.00 -0.04 2.12 1.80 1s1nA14 VAL 202 HG13 0.06 0.05 -0.18 -0.04 0.97 0.86 1s1nA14 VAL 202 HG23 -0.11 0.01 -0.13 -0.04 0.95 0.69 1s1nA14 PRO 203 HA 0.14 0.33 0.77 -0.51 4.44 5.17 1s1nA14 PRO 203 HB2 -0.09 -0.11 0.11 -0.04 2.28 2.15 1s1nA14 PRO 203 HB3 -0.00 0.07 0.07 -0.04 2.02 2.12 1s1nA14 PRO 203 HG2 0.01 -0.13 -0.14 -0.04 2.03 1.72 1s1nA14 PRO 203 HG3 -0.11 0.08 0.01 -0.04 2.03 1.97 1s1nA14 PRO 203 HD2 0.09 0.12 0.13 -0.04 3.68 3.98 1s1nA14 PRO 203 HD3 0.01 0.21 0.14 -0.04 3.65 3.97 1s1nA14 ARG 204 H -0.18 0.23 0.17 -0.55 8.46 8.13 1s1nA14 ARG 204 HA -1.17 0.18 0.60 -0.75 4.34 3.20 1s1nA14 ARG 204 HB2 -0.34 -0.06 0.07 -0.04 1.90 1.53 1s1nA14 ARG 204 HB3 -0.24 0.00 -0.02 -0.04 1.80 1.50 1s1nA14 ARG 204 HG2 -0.72 0.15 0.09 -0.04 1.67 1.14 1s1nA14 ARG 204 HG3 -1.83 -0.04 0.01 -0.04 1.67 -0.22 1s1nA14 ARG 204 HD2 -0.08 0.03 -0.02 -0.04 3.22 3.11 1s1nA14 ARG 204 HD3 0.11 -0.05 -0.03 -0.04 3.22 3.21 1s1nA14 THR 205 H -0.23 0.01 -0.01 -0.55 8.28 7.50 1s1nA14 THR 205 HA -0.31 0.05 0.33 -0.75 4.39 3.71 1s1nA14 THR 205 HB -0.64 0.05 -0.04 -0.04 4.32 3.65 1s1nA14 THR 205 HG23 -0.16 -0.00 0.08 -0.04 1.22 1.10 1s1nA14 TYR 206 H -0.07 0.10 -0.48 -0.55 8.29 7.29 1s1nA14 TYR 206 HA -0.07 0.20 0.81 -0.75 4.56 4.75 1s1nA14 TYR 206 HB2 -0.01 0.07 0.07 -0.04 3.06 3.15 1s1nA14 TYR 206 HB3 0.01 -0.20 0.17 -0.04 2.98 2.92 1s1nA14 TYR 206 HD2 -0.04 0.01 -0.10 -0.04 7.15 6.98 1s1nA14 TYR 206 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.73 1s1nA14 LEU 207 H -0.21 0.58 -0.37 -0.55 8.37 7.82 1s1nA14 LEU 207 HA -0.12 0.21 0.83 -0.75 4.35 4.52 1s1nA14 LEU 207 HB2 -0.56 0.07 0.05 -0.04 1.64 1.16 1s1nA14 LEU 207 HB3 -0.71 -0.08 0.07 -0.04 1.64 0.87 1s1nA14 LEU 207 HG -0.18 -0.00 -0.19 -0.04 1.64 1.23 1s1nA14 LEU 207 HD13 -0.36 0.04 -0.13 -0.04 0.93 0.44 1s1nA14 LEU 207 HD23 -0.77 -0.02 -0.18 -0.04 0.89 -0.12 1s1nA14 GLU 208 H 0.01 0.44 0.21 -0.55 8.60 8.71 1s1nA14 GLU 208 HA 0.05 0.19 0.90 -0.75 4.29 4.68 1s1nA14 GLU 208 HB2 0.03 0.01 0.08 -0.04 2.09 2.18 1s1nA14 GLU 208 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 1s1nA14 GLU 208 HG2 0.00 -0.08 -0.12 -0.04 2.34 2.10 1s1nA14 GLU 208 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.27 1s1nA14 PRO 209 HA -0.42 0.07 0.40 -0.51 4.44 3.98 1s1nA14 PRO 209 HB2 -0.11 0.12 0.08 -0.04 2.28 2.33 1s1nA14 PRO 209 HB3 -0.20 -0.00 0.13 -0.04 2.02 1.91 1s1nA14 PRO 209 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 1s1nA14 PRO 209 HG3 -0.02 0.02 0.07 -0.04 2.03 2.07 1s1nA14 PRO 209 HD2 0.02 0.06 0.25 -0.04 3.68 3.98 1s1nA14 PRO 209 HD3 0.06 0.16 0.21 -0.04 3.65 4.03 1s1nA14 TYR 210 H -0.08 0.23 0.27 -0.55 8.29 8.15 1s1nA14 TYR 210 HA -0.05 0.22 0.85 -0.75 4.56 4.82 1s1nA14 TYR 210 HB2 -0.05 0.03 -0.26 -0.04 3.06 2.74 1s1nA14 TYR 210 HB3 -0.07 0.11 -0.02 -0.04 2.98 2.95 1s1nA14 TYR 210 HD2 -0.02 0.09 0.00 -0.04 7.15 7.18 1s1nA14 TYR 210 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.78 1s1nA14 SER 211 H -1.41 0.14 0.06 -0.55 8.46 6.71 1s1nA14 SER 211 HA -0.20 0.22 0.80 -0.75 4.49 4.56 1s1nA14 SER 211 HB2 -0.45 -0.01 0.06 -0.04 3.95 3.51 1s1nA14 SER 211 HB3 -0.20 0.00 0.16 -0.04 3.93 3.85 1s1nA14 GLU 212 H -0.25 0.14 -0.35 -0.55 8.60 7.59 1s1nA14 GLU 212 HA -0.08 0.25 0.56 -0.75 4.29 4.25 1s1nA14 GLU 212 HB2 -0.13 0.01 -0.19 -0.04 2.09 1.74 1s1nA14 GLU 212 HB3 0.27 0.00 -0.00 -0.04 1.99 2.22 1s1nA14 GLU 212 HG2 0.10 0.00 -0.01 -0.04 2.34 2.39 1s1nA14 GLU 212 HG3 0.06 0.00 0.02 -0.04 2.34 2.38