============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 4 1.000 -19.445 11.560 5.485 -99.200 -91.000 PHE 8 1.000 -13.778 6.959 2.195 -99.200 -91.000 PHE 12 1.000 -10.331 4.659 0.219 -99.200 -91.000 HIS 20 0.900 -0.608 1.084 -3.095 -99.200 -91.000 TYR 29 0.840 16.005 5.626 6.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ka1A6 GLY 154 HA2 -0.02 -0.01 0.21 -0.51 4.01 3.68 2ka1A6 GLY 154 HA3 0.01 -0.08 0.20 -0.51 4.01 3.63 2ka1A6 GLY 155 H -0.02 0.27 0.13 -0.55 8.43 8.26 2ka1A6 GLY 155 HA2 -0.05 0.11 0.31 -0.51 4.01 3.87 2ka1A6 GLY 155 HA3 -0.05 0.03 0.52 -0.51 4.01 4.01 2ka1A6 ILE 156 H -0.14 0.19 0.15 -0.55 8.25 7.90 2ka1A6 ILE 156 HA -0.13 0.15 0.46 -0.75 4.18 3.91 2ka1A6 ILE 156 HB -0.59 -0.02 0.06 -0.04 1.89 1.30 2ka1A6 ILE 156 HG12 -0.17 -0.03 0.11 -0.04 1.49 1.35 2ka1A6 ILE 156 HG13 -0.18 0.05 0.04 -0.04 1.21 1.08 2ka1A6 ILE 156 HG23 -0.24 0.02 0.01 -0.04 0.93 0.68 2ka1A6 ILE 156 HD13 -0.10 0.01 -0.05 -0.04 0.88 0.70 2ka1A6 PHE 157 H -0.12 0.01 -0.18 -0.55 8.34 7.50 2ka1A6 PHE 157 HA 0.00 0.16 0.51 -0.75 4.62 4.55 2ka1A6 PHE 157 HB2 -0.07 -0.05 0.03 -0.04 3.15 3.02 2ka1A6 PHE 157 HB3 0.04 -0.03 -0.15 -0.04 3.06 2.89 2ka1A6 PHE 157 HD2 -0.06 -0.01 -0.01 -0.04 7.28 7.16 2ka1A6 PHE 157 HE2 -0.04 0.04 -0.02 -0.04 7.38 7.32 2ka1A6 PHE 157 HZ -0.02 0.04 -0.02 -0.04 7.32 7.27 2ka1A6 SER 158 H 0.16 0.09 -0.17 -0.55 8.46 8.00 2ka1A6 SER 158 HA 0.15 0.07 0.28 -0.75 4.49 4.24 2ka1A6 SER 158 HB2 0.05 0.11 -0.04 -0.04 3.95 4.02 2ka1A6 SER 158 HB3 0.06 0.13 -0.18 -0.04 3.93 3.90 2ka1A6 ALA 159 H 0.09 0.39 0.41 -0.55 8.40 8.75 2ka1A6 ALA 159 HA 0.08 0.03 0.40 -0.75 4.34 4.09 2ka1A6 ALA 159 HB3 0.06 0.03 0.16 -0.04 1.41 1.63 2ka1A6 GLU 160 H 0.14 0.36 -0.11 -0.55 8.60 8.44 2ka1A6 GLU 160 HA 0.08 0.08 0.31 -0.75 4.29 4.01 2ka1A6 GLU 160 HB2 0.14 0.04 0.08 -0.04 2.09 2.31 2ka1A6 GLU 160 HB3 0.23 -0.05 -0.09 -0.04 1.99 2.03 2ka1A6 GLU 160 HG2 0.05 0.02 -0.06 -0.04 2.34 2.30 2ka1A6 GLU 160 HG3 0.07 0.02 0.05 -0.04 2.34 2.43 2ka1A6 PHE 161 H 0.24 0.12 -1.16 -0.55 8.34 6.99 2ka1A6 PHE 161 HA -0.03 0.16 0.52 -0.75 4.62 4.51 2ka1A6 PHE 161 HB2 0.00 -0.16 -0.08 -0.04 3.15 2.87 2ka1A6 PHE 161 HB3 -0.02 0.16 0.06 -0.04 3.06 3.22 2ka1A6 PHE 161 HD2 -0.17 0.01 -0.06 -0.04 7.28 7.02 2ka1A6 PHE 161 HE2 -0.48 0.03 -0.03 -0.04 7.38 6.85 2ka1A6 PHE 161 HZ -0.50 0.02 -0.02 -0.04 7.32 6.79 2ka1A6 LEU 162 H 0.12 0.72 0.14 -0.55 8.37 8.80 2ka1A6 LEU 162 HA -0.02 -0.03 0.46 -0.75 4.35 4.02 2ka1A6 LEU 162 HB2 0.05 0.08 0.12 -0.04 1.64 1.85 2ka1A6 LEU 162 HB3 0.05 -0.04 0.09 -0.04 1.64 1.69 2ka1A6 LEU 162 HG 0.10 0.17 -0.14 -0.04 1.64 1.73 2ka1A6 LEU 162 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.93 2ka1A6 LEU 162 HD23 0.10 -0.03 -0.04 -0.04 0.89 0.87 2ka1A6 LYS 163 H 0.04 0.61 -0.13 -0.55 8.42 8.39 2ka1A6 LYS 163 HA 0.01 0.02 0.37 -0.75 4.32 3.96 2ka1A6 LYS 163 HB2 0.02 -0.01 0.04 -0.04 1.87 1.88 2ka1A6 LYS 163 HB3 0.03 -0.02 0.06 -0.04 1.79 1.82 2ka1A6 LYS 163 HG2 0.05 0.03 0.02 -0.04 1.46 1.52 2ka1A6 LYS 163 HG3 0.02 0.12 -0.19 -0.04 1.46 1.38 2ka1A6 LYS 163 HD2 0.04 -0.00 0.04 -0.04 1.69 1.73 2ka1A6 LYS 163 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.61 2ka1A6 LYS 163 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.93 2ka1A6 LYS 163 HE3 0.05 -0.08 -0.20 -0.04 2.99 2.71 2ka1A6 VAL 164 H -0.03 0.26 -0.90 -0.55 8.24 7.03 2ka1A6 VAL 164 HA -0.03 0.14 0.79 -0.75 4.13 4.28 2ka1A6 VAL 164 HB -0.01 -0.04 0.18 -0.04 2.12 2.21 2ka1A6 VAL 164 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.74 2ka1A6 VAL 164 HG23 0.00 0.04 0.04 -0.04 0.95 0.99 2ka1A6 PHE 165 H -0.04 0.32 -0.05 -0.55 8.34 8.01 2ka1A6 PHE 165 HA -0.25 0.15 0.86 -0.75 4.62 4.62 2ka1A6 PHE 165 HB2 -1.11 0.16 -0.11 -0.04 3.15 2.05 2ka1A6 PHE 165 HB3 -0.52 -0.10 0.07 -0.04 3.06 2.47 2ka1A6 PHE 165 HD2 -0.27 0.02 -0.04 -0.04 7.28 6.96 2ka1A6 PHE 165 HE2 0.03 0.00 -0.02 -0.04 7.38 7.36 2ka1A6 PHE 165 HZ 0.05 0.01 -0.01 -0.04 7.32 7.33 2ka1A6 LEU 166 H -0.00 0.46 0.32 -0.55 8.37 8.61 2ka1A6 LEU 166 HA -0.13 0.07 0.53 -0.75 4.35 4.07 2ka1A6 LEU 166 HB2 -0.01 0.13 0.19 -0.04 1.64 1.91 2ka1A6 LEU 166 HB3 -0.01 -0.01 0.06 -0.04 1.64 1.64 2ka1A6 LEU 166 HG 0.08 -0.03 0.18 -0.04 1.64 1.83 2ka1A6 LEU 166 HD13 0.04 0.01 0.02 -0.04 0.93 0.95 2ka1A6 LEU 166 HD23 0.10 -0.00 0.03 -0.04 0.89 0.97 2ka1A6 PRO 167 HA -0.04 0.09 0.45 -0.51 4.44 4.42 2ka1A6 PRO 167 HB2 -0.04 0.04 0.01 -0.04 2.28 2.25 2ka1A6 PRO 167 HB3 -0.03 0.04 0.08 -0.04 2.02 2.07 2ka1A6 PRO 167 HG2 -0.04 0.05 -0.11 -0.04 2.03 1.89 2ka1A6 PRO 167 HG3 -0.02 0.18 0.04 -0.04 2.03 2.18 2ka1A6 PRO 167 HD2 -0.06 -0.16 -0.06 -0.04 3.68 3.36 2ka1A6 PRO 167 HD3 -0.03 0.20 0.16 -0.04 3.65 3.94 2ka1A6 SER 168 H -0.15 0.14 -0.78 -0.55 8.46 7.12 2ka1A6 SER 168 HA -0.09 0.11 0.53 -0.75 4.49 4.29 2ka1A6 SER 168 HB2 -0.12 -0.01 -0.02 -0.04 3.95 3.76 2ka1A6 SER 168 HB3 -0.10 0.05 -0.13 -0.04 3.93 3.70 2ka1A6 LEU 169 H -0.27 0.42 -0.08 -0.55 8.37 7.89 2ka1A6 LEU 169 HA -0.23 0.05 0.39 -0.75 4.35 3.80 2ka1A6 LEU 169 HB2 -0.12 0.08 0.18 -0.04 1.64 1.74 2ka1A6 LEU 169 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 2ka1A6 LEU 169 HG -0.69 0.34 0.19 -0.04 1.64 1.45 2ka1A6 LEU 169 HD13 -0.25 -0.01 0.03 -0.04 0.93 0.66 2ka1A6 LEU 169 HD23 -0.41 -0.02 0.02 -0.04 0.89 0.45 2ka1A6 LEU 170 H -0.03 0.27 -0.22 -0.55 8.37 7.85 2ka1A6 LEU 170 HA 0.20 0.05 0.38 -0.75 4.35 4.23 2ka1A6 LEU 170 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 2ka1A6 LEU 170 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 2ka1A6 LEU 170 HG -0.01 -0.01 0.04 -0.04 1.64 1.61 2ka1A6 LEU 170 HD13 -0.02 0.01 0.09 -0.04 0.93 0.97 2ka1A6 LEU 170 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 2ka1A6 LEU 171 H -0.03 0.29 -0.32 -0.55 8.37 7.77 2ka1A6 LEU 171 HA -0.01 0.01 0.38 -0.75 4.35 3.98 2ka1A6 LEU 171 HB2 -0.05 0.13 0.18 -0.04 1.64 1.86 2ka1A6 LEU 171 HB3 -0.03 -0.04 0.03 -0.04 1.64 1.55 2ka1A6 LEU 171 HG -0.03 0.24 0.17 -0.04 1.64 1.98 2ka1A6 LEU 171 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.83 2ka1A6 LEU 171 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.83 2ka1A6 SER 172 H -0.09 0.63 -0.19 -0.55 8.46 8.26 2ka1A6 SER 172 HA -0.09 -0.01 0.39 -0.75 4.49 4.02 2ka1A6 SER 172 HB2 -0.32 0.16 0.20 -0.04 3.95 3.94 2ka1A6 SER 172 HB3 -0.20 -0.06 0.03 -0.04 3.93 3.67 2ka1A6 HIS 173 H -0.18 0.56 -0.10 -0.55 8.41 8.15 2ka1A6 HIS 173 HA -0.03 -0.01 0.40 -0.75 4.63 4.24 2ka1A6 HIS 173 HB2 -0.03 0.17 0.19 -0.04 3.26 3.55 2ka1A6 HIS 173 HB3 -0.02 -0.05 0.04 -0.04 3.20 3.12 2ka1A6 HIS 173 HD2 -0.02 -0.03 0.03 -0.04 6.97 6.91 2ka1A6 HIS 173 HE1 -0.07 -0.07 -0.08 -0.04 7.75 7.48 2ka1A6 LEU 174 H 0.06 0.54 -0.16 -0.55 8.37 8.26 2ka1A6 LEU 174 HA 0.03 -0.01 0.44 -0.75 4.35 4.06 2ka1A6 LEU 174 HB2 0.01 0.14 0.19 -0.04 1.64 1.93 2ka1A6 LEU 174 HB3 0.01 -0.05 0.04 -0.04 1.64 1.59 2ka1A6 LEU 174 HG 0.03 0.29 0.07 -0.04 1.64 1.99 2ka1A6 LEU 174 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.83 2ka1A6 LEU 174 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.83 2ka1A6 LEU 175 H -0.01 0.77 -0.00 -0.55 8.37 8.58 2ka1A6 LEU 175 HA -0.01 -0.02 0.41 -0.75 4.35 3.98 2ka1A6 LEU 175 HB2 -0.04 0.13 0.20 -0.04 1.64 1.89 2ka1A6 LEU 175 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.53 2ka1A6 LEU 175 HG -0.03 0.24 0.05 -0.04 1.64 1.86 2ka1A6 LEU 175 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.75 2ka1A6 LEU 175 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 2ka1A6 ALA 176 H -0.02 0.75 -0.12 -0.55 8.40 8.46 2ka1A6 ALA 176 HA -0.01 -0.02 0.41 -0.75 4.34 3.97 2ka1A6 ALA 176 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 2ka1A6 ILE 177 H 0.02 0.55 -0.07 -0.55 8.25 8.19 2ka1A6 ILE 177 HA 0.02 -0.02 0.42 -0.75 4.18 3.85 2ka1A6 ILE 177 HB 0.02 0.16 0.17 -0.04 1.89 2.20 2ka1A6 ILE 177 HG12 0.02 -0.07 0.07 -0.04 1.49 1.47 2ka1A6 ILE 177 HG13 0.04 0.32 0.17 -0.04 1.21 1.69 2ka1A6 ILE 177 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.83 2ka1A6 ILE 177 HD13 0.02 -0.03 -0.00 -0.04 0.88 0.83 2ka1A6 GLY 178 H 0.01 0.56 -0.23 -0.55 8.43 8.23 2ka1A6 GLY 178 HA2 0.03 -0.03 0.40 -0.51 4.01 3.90 2ka1A6 GLY 178 HA3 0.02 0.07 0.33 -0.51 4.01 3.92 2ka1A6 LEU 179 H 0.01 0.57 -0.14 -0.55 8.37 8.27 2ka1A6 LEU 179 HA 0.02 -0.01 0.43 -0.75 4.35 4.04 2ka1A6 LEU 179 HB2 0.01 0.15 0.21 -0.04 1.64 1.96 2ka1A6 LEU 179 HB3 0.00 -0.06 0.06 -0.04 1.64 1.59 2ka1A6 LEU 179 HG -0.02 0.31 0.12 -0.04 1.64 2.01 2ka1A6 LEU 179 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 2ka1A6 LEU 179 HD23 -0.07 -0.03 0.01 -0.04 0.89 0.75 2ka1A6 GLY 180 H 0.03 0.49 -0.06 -0.55 8.43 8.35 2ka1A6 GLY 180 HA2 0.04 -0.01 0.39 -0.51 4.01 3.92 2ka1A6 GLY 180 HA3 0.03 0.05 0.34 -0.51 4.01 3.92 2ka1A6 ILE 181 H 0.05 0.59 -0.22 -0.55 8.25 8.12 2ka1A6 ILE 181 HA 0.02 -0.02 0.44 -0.75 4.18 3.87 2ka1A6 ILE 181 HB 0.05 0.20 0.18 -0.04 1.89 2.28 2ka1A6 ILE 181 HG12 0.03 0.26 0.07 -0.04 1.49 1.81 2ka1A6 ILE 181 HG13 0.02 -0.06 -0.02 -0.04 1.21 1.11 2ka1A6 ILE 181 HG23 0.02 -0.03 -0.05 -0.04 0.93 0.83 2ka1A6 ILE 181 HD13 0.01 -0.02 0.00 -0.04 0.88 0.83 2ka1A6 TYR 182 H 0.15 0.59 -0.10 -0.55 8.29 8.38 2ka1A6 TYR 182 HA -0.00 -0.03 0.38 -0.75 4.56 4.15 2ka1A6 TYR 182 HB2 -0.00 0.01 0.15 -0.04 3.06 3.18 2ka1A6 TYR 182 HB3 -0.00 0.18 0.22 -0.04 2.98 3.34 2ka1A6 TYR 182 HD2 -0.00 0.01 -0.07 -0.04 7.15 7.05 2ka1A6 TYR 182 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.76 2ka1A6 ILE 183 H 0.14 0.47 -0.16 -0.55 8.25 8.16 2ka1A6 ILE 183 HA -0.02 0.03 0.39 -0.75 4.18 3.83 2ka1A6 ILE 183 HB 0.04 0.12 0.14 -0.04 1.89 2.15 2ka1A6 ILE 183 HG12 0.06 -0.05 0.01 -0.04 1.49 1.47 2ka1A6 ILE 183 HG13 0.13 -0.03 0.02 -0.04 1.21 1.29 2ka1A6 ILE 183 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2ka1A6 ILE 183 HD13 0.14 -0.03 -0.01 -0.04 0.88 0.94 2ka1A6 GLY 184 H 0.01 0.44 -0.16 -0.55 8.43 8.18 2ka1A6 GLY 184 HA2 -0.02 0.01 0.40 -0.51 4.01 3.89 2ka1A6 GLY 184 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 2ka1A6 ARG 185 H -0.05 0.86 0.03 -0.55 8.46 8.75 2ka1A6 ARG 185 HA -0.05 -0.03 0.39 -0.75 4.34 3.90 2ka1A6 ARG 185 HB2 -0.07 -0.08 0.08 -0.04 1.90 1.79 2ka1A6 ARG 185 HB3 -0.04 -0.03 0.10 -0.04 1.80 1.79 2ka1A6 ARG 185 HG2 -0.12 0.14 0.24 -0.04 1.67 1.89 2ka1A6 ARG 185 HG3 -0.25 0.09 -0.04 -0.04 1.67 1.42 2ka1A6 ARG 185 HD2 -0.02 -0.06 -0.04 -0.04 3.22 3.06 2ka1A6 ARG 185 HD3 -0.18 -0.04 0.03 -0.04 3.22 2.99 2ka1A6 ARG 186 H -0.14 0.35 -0.72 -0.55 8.46 7.39 2ka1A6 ARG 186 HA -0.11 0.06 0.70 -0.75 4.34 4.23 2ka1A6 ARG 186 HB2 -0.14 -0.09 0.17 -0.04 1.90 1.80 2ka1A6 ARG 186 HB3 -0.32 -0.02 0.06 -0.04 1.80 1.48 2ka1A6 ARG 186 HG2 -0.19 0.17 0.22 -0.04 1.67 1.84 2ka1A6 ARG 186 HG3 -0.09 0.02 0.06 -0.04 1.67 1.62 2ka1A6 ARG 186 HD2 -0.09 -0.07 0.05 -0.04 3.22 3.07 2ka1A6 ARG 186 HD3 -0.31 -0.03 -0.03 -0.04 3.22 2.81 2ka1A6 LEU 187 H -0.05 0.29 -0.54 -0.55 8.37 7.51 2ka1A6 LEU 187 HA -0.03 0.12 0.76 -0.75 4.35 4.44 2ka1A6 LEU 187 HB2 -0.03 0.05 0.18 -0.04 1.64 1.80 2ka1A6 LEU 187 HB3 -0.02 -0.11 0.01 -0.04 1.64 1.48 2ka1A6 LEU 187 HG -0.03 0.19 0.17 -0.04 1.64 1.93 2ka1A6 LEU 187 HD13 -0.01 -0.04 0.05 -0.04 0.93 0.89 2ka1A6 LEU 187 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.81 2ka1A6 THR 188 H -0.03 0.20 -0.01 -0.55 8.28 7.89 2ka1A6 THR 188 HA -0.02 0.24 0.65 -0.75 4.39 4.51 2ka1A6 THR 188 HB -0.01 -0.01 0.06 -0.04 4.32 4.31 2ka1A6 THR 188 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.96