============================================================================= 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 -18.809 7.163 5.790 -99.200 -91.000 PHE 8 1.000 -14.179 6.222 2.989 -99.200 -91.000 PHE 12 1.000 -10.442 3.401 -0.768 -99.200 -91.000 HIS 20 0.900 -0.591 0.831 -2.479 -99.200 -91.000 TYR 29 0.840 16.220 5.941 5.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ka1A8 GLY 154 HA2 0.01 -0.02 0.20 -0.51 4.01 3.68 2ka1A8 GLY 154 HA3 0.01 -0.09 0.18 -0.51 4.01 3.60 2ka1A8 GLY 155 H 0.01 0.21 0.08 -0.55 8.43 8.18 2ka1A8 GLY 155 HA2 0.00 0.20 0.70 -0.51 4.01 4.40 2ka1A8 GLY 155 HA3 0.03 -0.09 0.23 -0.51 4.01 3.66 2ka1A8 ILE 156 H -0.03 0.10 0.11 -0.55 8.25 7.88 2ka1A8 ILE 156 HA -0.12 0.17 0.49 -0.75 4.18 3.96 2ka1A8 ILE 156 HB -0.33 -0.12 0.16 -0.04 1.89 1.55 2ka1A8 ILE 156 HG12 -0.11 0.07 0.01 -0.04 1.49 1.42 2ka1A8 ILE 156 HG13 -0.07 -0.05 0.11 -0.04 1.21 1.15 2ka1A8 ILE 156 HG23 -0.40 0.02 -0.06 -0.04 0.93 0.44 2ka1A8 ILE 156 HD13 -0.11 0.01 0.03 -0.04 0.88 0.76 2ka1A8 PHE 157 H 0.01 0.00 0.02 -0.55 8.34 7.82 2ka1A8 PHE 157 HA 0.01 0.18 0.52 -0.75 4.62 4.57 2ka1A8 PHE 157 HB2 -0.04 -0.12 0.21 -0.04 3.15 3.16 2ka1A8 PHE 157 HB3 0.05 0.04 0.07 -0.04 3.06 3.18 2ka1A8 PHE 157 HD2 -0.10 -0.01 0.02 -0.04 7.28 7.14 2ka1A8 PHE 157 HE2 -0.17 0.03 -0.01 -0.04 7.38 7.20 2ka1A8 PHE 157 HZ -0.17 0.03 -0.01 -0.04 7.32 7.13 2ka1A8 SER 158 H 0.24 0.08 0.06 -0.55 8.46 8.29 2ka1A8 SER 158 HA 0.11 0.09 0.29 -0.75 4.49 4.22 2ka1A8 SER 158 HB2 0.07 0.03 -0.28 -0.04 3.95 3.72 2ka1A8 SER 158 HB3 0.08 0.31 0.18 -0.04 3.93 4.45 2ka1A8 ALA 159 H 0.07 0.25 0.17 -0.55 8.40 8.35 2ka1A8 ALA 159 HA 0.06 0.01 0.41 -0.75 4.34 4.07 2ka1A8 ALA 159 HB3 0.04 0.05 0.12 -0.04 1.41 1.58 2ka1A8 GLU 160 H 0.10 0.20 -0.54 -0.55 8.60 7.82 2ka1A8 GLU 160 HA 0.08 0.04 0.35 -0.75 4.29 4.01 2ka1A8 GLU 160 HB2 0.15 0.21 0.04 -0.04 2.09 2.45 2ka1A8 GLU 160 HB3 0.10 -0.02 0.06 -0.04 1.99 2.10 2ka1A8 GLU 160 HG2 0.07 -0.08 0.10 -0.04 2.34 2.38 2ka1A8 GLU 160 HG3 0.05 0.09 0.09 -0.04 2.34 2.52 2ka1A8 PHE 161 H 0.27 0.55 -0.48 -0.55 8.34 8.12 2ka1A8 PHE 161 HA 0.09 0.20 0.65 -0.75 4.62 4.80 2ka1A8 PHE 161 HB2 0.22 -0.02 -0.02 -0.04 3.15 3.29 2ka1A8 PHE 161 HB3 0.02 0.04 0.00 -0.04 3.06 3.07 2ka1A8 PHE 161 HD2 -0.12 0.00 -0.05 -0.04 7.28 7.07 2ka1A8 PHE 161 HE2 -0.28 0.02 -0.03 -0.04 7.38 7.05 2ka1A8 PHE 161 HZ -0.23 0.01 -0.02 -0.04 7.32 7.05 2ka1A8 LEU 162 H 0.09 0.21 -0.12 -0.55 8.37 8.00 2ka1A8 LEU 162 HA -0.13 0.05 0.42 -0.75 4.35 3.94 2ka1A8 LEU 162 HB2 0.03 0.07 0.20 -0.04 1.64 1.89 2ka1A8 LEU 162 HB3 0.03 -0.01 0.05 -0.04 1.64 1.67 2ka1A8 LEU 162 HG 0.07 0.06 -0.13 -0.04 1.64 1.60 2ka1A8 LEU 162 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.90 2ka1A8 LEU 162 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.80 2ka1A8 LYS 163 H 0.02 0.67 -0.06 -0.55 8.42 8.50 2ka1A8 LYS 163 HA -0.00 -0.00 0.38 -0.75 4.32 3.94 2ka1A8 LYS 163 HB2 0.01 -0.01 0.05 -0.04 1.87 1.89 2ka1A8 LYS 163 HB3 0.02 -0.02 0.10 -0.04 1.79 1.85 2ka1A8 LYS 163 HG2 0.05 0.12 -0.04 -0.04 1.46 1.54 2ka1A8 LYS 163 HG3 0.03 0.04 -0.18 -0.04 1.46 1.32 2ka1A8 LYS 163 HD2 0.05 0.05 0.04 -0.04 1.69 1.79 2ka1A8 LYS 163 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 2ka1A8 LYS 163 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.90 2ka1A8 LYS 163 HE3 0.04 -0.01 -0.28 -0.04 2.99 2.71 2ka1A8 VAL 164 H -0.06 0.19 -0.99 -0.55 8.24 6.83 2ka1A8 VAL 164 HA -0.03 0.14 0.79 -0.75 4.13 4.28 2ka1A8 VAL 164 HB 0.02 -0.04 0.19 -0.04 2.12 2.26 2ka1A8 VAL 164 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 2ka1A8 VAL 164 HG23 0.02 -0.01 0.05 -0.04 0.95 0.97 2ka1A8 PHE 165 H -0.05 0.38 -0.30 -0.55 8.34 7.81 2ka1A8 PHE 165 HA -0.23 0.17 0.88 -0.75 4.62 4.69 2ka1A8 PHE 165 HB2 -0.85 0.14 -0.06 -0.04 3.15 2.33 2ka1A8 PHE 165 HB3 -0.36 -0.04 0.24 -0.04 3.06 2.86 2ka1A8 PHE 165 HD2 -0.16 0.01 0.03 -0.04 7.28 7.12 2ka1A8 PHE 165 HE2 -0.03 0.00 -0.02 -0.04 7.38 7.30 2ka1A8 PHE 165 HZ -0.01 0.00 -0.02 -0.04 7.32 7.26 2ka1A8 LEU 166 H 0.01 0.45 0.25 -0.55 8.37 8.54 2ka1A8 LEU 166 HA -0.31 0.05 0.45 -0.75 4.35 3.78 2ka1A8 LEU 166 HB2 -0.03 0.08 0.18 -0.04 1.64 1.84 2ka1A8 LEU 166 HB3 -0.05 -0.00 0.03 -0.04 1.64 1.58 2ka1A8 LEU 166 HG 0.13 0.00 0.12 -0.04 1.64 1.85 2ka1A8 LEU 166 HD13 0.03 0.00 0.01 -0.04 0.93 0.93 2ka1A8 LEU 166 HD23 0.01 -0.00 0.04 -0.04 0.89 0.90 2ka1A8 PRO 167 HA -0.06 0.05 0.39 -0.51 4.44 4.31 2ka1A8 PRO 167 HB2 -0.04 0.05 -0.02 -0.04 2.28 2.23 2ka1A8 PRO 167 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 2ka1A8 PRO 167 HG2 -0.05 0.06 -0.02 -0.04 2.03 1.98 2ka1A8 PRO 167 HG3 -0.03 0.14 0.15 -0.04 2.03 2.24 2ka1A8 PRO 167 HD2 -0.06 -0.04 0.02 -0.04 3.68 3.56 2ka1A8 PRO 167 HD3 -0.04 0.10 0.14 -0.04 3.65 3.81 2ka1A8 SER 168 H -0.14 0.16 -0.89 -0.55 8.46 7.03 2ka1A8 SER 168 HA -0.08 0.06 0.45 -0.75 4.49 4.17 2ka1A8 SER 168 HB2 -0.18 0.23 0.05 -0.04 3.95 4.01 2ka1A8 SER 168 HB3 -0.09 -0.03 -0.02 -0.04 3.93 3.75 2ka1A8 LEU 169 H -0.27 0.52 -0.01 -0.55 8.37 8.06 2ka1A8 LEU 169 HA -0.25 0.03 0.41 -0.75 4.35 3.79 2ka1A8 LEU 169 HB2 -0.15 0.11 0.19 -0.04 1.64 1.75 2ka1A8 LEU 169 HB3 0.04 -0.04 0.05 -0.04 1.64 1.65 2ka1A8 LEU 169 HG -0.70 0.24 0.12 -0.04 1.64 1.26 2ka1A8 LEU 169 HD13 -0.37 -0.02 0.02 -0.04 0.93 0.52 2ka1A8 LEU 169 HD23 -0.25 -0.02 0.01 -0.04 0.89 0.60 2ka1A8 LEU 170 H -0.06 0.31 -0.20 -0.55 8.37 7.87 2ka1A8 LEU 170 HA 0.09 0.04 0.40 -0.75 4.35 4.12 2ka1A8 LEU 170 HB2 -0.03 0.08 0.12 -0.04 1.64 1.77 2ka1A8 LEU 170 HB3 -0.01 0.00 -0.01 -0.04 1.64 1.59 2ka1A8 LEU 170 HG -0.01 -0.01 0.03 -0.04 1.64 1.61 2ka1A8 LEU 170 HD13 -0.04 0.02 0.03 -0.04 0.93 0.90 2ka1A8 LEU 170 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.82 2ka1A8 LEU 171 H -0.04 0.40 -0.16 -0.55 8.37 8.02 2ka1A8 LEU 171 HA -0.02 0.00 0.39 -0.75 4.35 3.97 2ka1A8 LEU 171 HB2 -0.05 0.09 0.18 -0.04 1.64 1.81 2ka1A8 LEU 171 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.56 2ka1A8 LEU 171 HG -0.04 0.26 0.18 -0.04 1.64 2.00 2ka1A8 LEU 171 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 2ka1A8 LEU 171 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 2ka1A8 SER 172 H -0.10 0.65 -0.15 -0.55 8.46 8.31 2ka1A8 SER 172 HA -0.08 0.00 0.39 -0.75 4.49 4.05 2ka1A8 SER 172 HB2 -0.33 0.07 0.17 -0.04 3.95 3.82 2ka1A8 SER 172 HB3 -0.19 -0.05 0.03 -0.04 3.93 3.67 2ka1A8 HIS 173 H -0.18 0.63 -0.07 -0.55 8.41 8.25 2ka1A8 HIS 173 HA -0.02 -0.00 0.43 -0.75 4.63 4.28 2ka1A8 HIS 173 HB2 -0.04 0.09 0.21 -0.04 3.26 3.49 2ka1A8 HIS 173 HB3 -0.03 -0.06 0.03 -0.04 3.20 3.10 2ka1A8 HIS 173 HD2 -0.02 -0.03 0.03 -0.04 6.97 6.90 2ka1A8 HIS 173 HE1 -0.07 -0.06 0.00 -0.04 7.75 7.57 2ka1A8 LEU 174 H 0.06 0.73 -0.02 -0.55 8.37 8.60 2ka1A8 LEU 174 HA 0.03 -0.02 0.40 -0.75 4.35 4.00 2ka1A8 LEU 174 HB2 0.00 0.09 0.18 -0.04 1.64 1.88 2ka1A8 LEU 174 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 2ka1A8 LEU 174 HG 0.02 0.22 0.10 -0.04 1.64 1.94 2ka1A8 LEU 174 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 2ka1A8 LEU 174 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 2ka1A8 LEU 175 H -0.01 0.69 -0.10 -0.55 8.37 8.40 2ka1A8 LEU 175 HA -0.01 -0.02 0.41 -0.75 4.35 3.98 2ka1A8 LEU 175 HB2 -0.03 0.15 0.17 -0.04 1.64 1.89 2ka1A8 LEU 175 HB3 -0.02 -0.07 0.03 -0.04 1.64 1.53 2ka1A8 LEU 175 HG -0.02 0.23 0.12 -0.04 1.64 1.92 2ka1A8 LEU 175 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 2ka1A8 LEU 175 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 2ka1A8 ALA 176 H -0.00 0.60 -0.19 -0.55 8.40 8.26 2ka1A8 ALA 176 HA 0.00 -0.03 0.41 -0.75 4.34 3.97 2ka1A8 ALA 176 HB3 0.02 0.05 0.16 -0.04 1.41 1.60 2ka1A8 ILE 177 H 0.03 0.58 -0.07 -0.55 8.25 8.24 2ka1A8 ILE 177 HA 0.02 -0.02 0.43 -0.75 4.18 3.86 2ka1A8 ILE 177 HB 0.02 0.17 0.16 -0.04 1.89 2.19 2ka1A8 ILE 177 HG12 0.02 -0.06 0.05 -0.04 1.49 1.47 2ka1A8 ILE 177 HG13 0.04 0.22 0.11 -0.04 1.21 1.53 2ka1A8 ILE 177 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 2ka1A8 ILE 177 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.83 2ka1A8 GLY 178 H 0.01 0.48 -0.20 -0.55 8.43 8.18 2ka1A8 GLY 178 HA2 0.03 -0.03 0.40 -0.51 4.01 3.90 2ka1A8 GLY 178 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 2ka1A8 LEU 179 H 0.02 0.58 -0.16 -0.55 8.37 8.26 2ka1A8 LEU 179 HA 0.06 0.00 0.43 -0.75 4.35 4.09 2ka1A8 LEU 179 HB2 0.03 0.14 0.20 -0.04 1.64 1.97 2ka1A8 LEU 179 HB3 0.04 -0.06 0.04 -0.04 1.64 1.62 2ka1A8 LEU 179 HG -0.00 0.32 0.06 -0.04 1.64 1.98 2ka1A8 LEU 179 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 2ka1A8 LEU 179 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.76 2ka1A8 GLY 180 H 0.04 0.51 -0.01 -0.55 8.43 8.42 2ka1A8 GLY 180 HA2 0.04 0.00 0.39 -0.51 4.01 3.93 2ka1A8 GLY 180 HA3 0.03 0.05 0.35 -0.51 4.01 3.94 2ka1A8 ILE 181 H 0.05 0.58 -0.11 -0.55 8.25 8.21 2ka1A8 ILE 181 HA 0.02 -0.02 0.42 -0.75 4.18 3.85 2ka1A8 ILE 181 HB 0.05 0.14 0.11 -0.04 1.89 2.16 2ka1A8 ILE 181 HG12 0.02 -0.07 0.05 -0.04 1.49 1.45 2ka1A8 ILE 181 HG13 0.03 0.34 0.11 -0.04 1.21 1.65 2ka1A8 ILE 181 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 2ka1A8 ILE 181 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 2ka1A8 TYR 182 H 0.15 0.51 -0.23 -0.55 8.29 8.18 2ka1A8 TYR 182 HA -0.00 -0.04 0.38 -0.75 4.56 4.14 2ka1A8 TYR 182 HB2 -0.00 0.02 0.15 -0.04 3.06 3.18 2ka1A8 TYR 182 HB3 -0.00 0.22 0.21 -0.04 2.98 3.37 2ka1A8 TYR 182 HD2 -0.00 0.00 -0.03 -0.04 7.15 7.09 2ka1A8 TYR 182 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.76 2ka1A8 ILE 183 H 0.07 0.49 -0.24 -0.55 8.25 8.02 2ka1A8 ILE 183 HA -0.16 0.04 0.40 -0.75 4.18 3.70 2ka1A8 ILE 183 HB -0.00 0.07 0.11 -0.04 1.89 2.03 2ka1A8 ILE 183 HG12 0.07 0.26 0.12 -0.04 1.49 1.91 2ka1A8 ILE 183 HG13 0.04 -0.10 0.00 -0.04 1.21 1.12 2ka1A8 ILE 183 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2ka1A8 ILE 183 HD13 0.13 -0.05 -0.05 -0.04 0.88 0.87 2ka1A8 GLY 184 H -0.02 0.43 -0.07 -0.55 8.43 8.22 2ka1A8 GLY 184 HA2 -0.03 0.02 0.39 -0.51 4.01 3.87 2ka1A8 GLY 184 HA3 -0.02 -0.00 0.33 -0.51 4.01 3.81 2ka1A8 ARG 185 H -0.04 0.79 0.04 -0.55 8.46 8.70 2ka1A8 ARG 185 HA -0.03 -0.02 0.40 -0.75 4.34 3.94 2ka1A8 ARG 185 HB2 -0.02 -0.06 0.08 -0.04 1.90 1.85 2ka1A8 ARG 185 HB3 -0.01 -0.05 0.10 -0.04 1.80 1.80 2ka1A8 ARG 185 HG2 0.02 0.00 -0.07 -0.04 1.67 1.58 2ka1A8 ARG 185 HG3 -0.15 0.27 0.06 -0.04 1.67 1.80 2ka1A8 ARG 185 HD2 0.13 -0.03 -0.00 -0.04 3.22 3.28 2ka1A8 ARG 185 HD3 -0.02 -0.02 -0.12 -0.04 3.22 3.02 2ka1A8 ARG 186 H -0.17 0.34 -0.75 -0.55 8.46 7.33 2ka1A8 ARG 186 HA -0.12 0.07 0.81 -0.75 4.34 4.35 2ka1A8 ARG 186 HB2 -0.45 0.24 0.18 -0.04 1.90 1.82 2ka1A8 ARG 186 HB3 -0.23 -0.10 0.21 -0.04 1.80 1.63 2ka1A8 ARG 186 HG2 -0.33 -0.02 -0.10 -0.04 1.67 1.17 2ka1A8 ARG 186 HG3 -0.64 -0.06 0.01 -0.04 1.67 0.94 2ka1A8 ARG 186 HD2 -0.10 -0.05 0.02 -0.04 3.22 3.05 2ka1A8 ARG 186 HD3 -0.10 0.06 0.02 -0.04 3.22 3.16 2ka1A8 LEU 187 H -0.07 0.35 -0.45 -0.55 8.37 7.66 2ka1A8 LEU 187 HA -0.05 0.09 0.55 -0.75 4.35 4.19 2ka1A8 LEU 187 HB2 -0.04 0.04 0.14 -0.04 1.64 1.75 2ka1A8 LEU 187 HB3 -0.03 -0.10 0.03 -0.04 1.64 1.49 2ka1A8 LEU 187 HG -0.04 0.15 0.23 -0.04 1.64 1.94 2ka1A8 LEU 187 HD13 -0.02 -0.04 0.05 -0.04 0.93 0.89 2ka1A8 LEU 187 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.82 2ka1A8 THR 188 H -0.04 0.16 -0.22 -0.55 8.28 7.63 2ka1A8 THR 188 HA -0.03 0.21 0.49 -0.75 4.39 4.31 2ka1A8 THR 188 HB -0.02 0.08 -0.12 -0.04 4.32 4.22 2ka1A8 THR 188 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.12