============================================================================= 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 -21.263 3.506 -2.531 -99.200 -91.000 PHE 8 1.000 -13.920 3.104 -2.144 -99.200 -91.000 PHE 12 1.000 -9.701 3.093 -0.809 -99.200 -91.000 HIS 20 0.900 -0.490 0.884 -2.756 -99.200 -91.000 TYR 29 0.840 16.072 6.730 5.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ka1A16 GLY 154 HA2 -0.01 -0.04 0.14 -0.51 4.01 3.59 2ka1A16 GLY 154 HA3 -0.00 -0.16 0.22 -0.51 4.01 3.56 2ka1A16 GLY 155 H -0.01 -0.00 0.04 -0.55 8.43 7.92 2ka1A16 GLY 155 HA2 -0.06 0.08 0.33 -0.51 4.01 3.85 2ka1A16 GLY 155 HA3 -0.04 -0.11 0.29 -0.51 4.01 3.64 2ka1A16 ILE 156 H -0.18 0.04 0.12 -0.55 8.25 7.68 2ka1A16 ILE 156 HA -0.16 0.23 0.50 -0.75 4.18 3.98 2ka1A16 ILE 156 HB -0.81 -0.18 0.19 -0.04 1.89 1.05 2ka1A16 ILE 156 HG12 -0.20 0.10 0.04 -0.04 1.49 1.39 2ka1A16 ILE 156 HG13 -0.22 -0.06 0.11 -0.04 1.21 1.00 2ka1A16 ILE 156 HG23 -0.50 0.02 -0.09 -0.04 0.93 0.33 2ka1A16 ILE 156 HD13 -0.26 0.01 0.03 -0.04 0.88 0.62 2ka1A16 PHE 157 H -0.42 0.03 0.04 -0.55 8.34 7.44 2ka1A16 PHE 157 HA 0.02 0.19 0.50 -0.75 4.62 4.59 2ka1A16 PHE 157 HB2 -0.05 -0.13 0.13 -0.04 3.15 3.07 2ka1A16 PHE 157 HB3 0.07 0.03 -0.11 -0.04 3.06 3.01 2ka1A16 PHE 157 HD2 -0.09 0.01 -0.02 -0.04 7.28 7.14 2ka1A16 PHE 157 HE2 -0.06 0.04 -0.02 -0.04 7.38 7.30 2ka1A16 PHE 157 HZ -0.04 0.04 -0.01 -0.04 7.32 7.27 2ka1A16 SER 158 H 0.19 0.10 -0.01 -0.55 8.46 8.19 2ka1A16 SER 158 HA 0.15 0.06 0.34 -0.75 4.49 4.29 2ka1A16 SER 158 HB2 0.07 0.07 0.04 -0.04 3.95 4.09 2ka1A16 SER 158 HB3 0.05 -0.05 -0.09 -0.04 3.93 3.80 2ka1A16 ALA 159 H 0.09 0.31 0.30 -0.55 8.40 8.56 2ka1A16 ALA 159 HA 0.08 0.01 0.46 -0.75 4.34 4.14 2ka1A16 ALA 159 HB3 0.06 0.05 0.14 -0.04 1.41 1.61 2ka1A16 GLU 160 H 0.13 0.55 0.03 -0.55 8.60 8.76 2ka1A16 GLU 160 HA 0.08 0.07 0.30 -0.75 4.29 3.99 2ka1A16 GLU 160 HB2 0.23 -0.07 0.01 -0.04 2.09 2.22 2ka1A16 GLU 160 HB3 0.12 0.02 0.06 -0.04 1.99 2.14 2ka1A16 GLU 160 HG2 0.08 -0.01 0.06 -0.04 2.34 2.43 2ka1A16 GLU 160 HG3 0.11 0.06 0.16 -0.04 2.34 2.63 2ka1A16 PHE 161 H 0.24 0.09 -1.19 -0.55 8.34 6.93 2ka1A16 PHE 161 HA -0.04 0.23 0.68 -0.75 4.62 4.74 2ka1A16 PHE 161 HB2 -0.04 -0.06 -0.10 -0.04 3.15 2.91 2ka1A16 PHE 161 HB3 0.02 0.02 -0.00 -0.04 3.06 3.06 2ka1A16 PHE 161 HD2 -0.16 0.01 -0.06 -0.04 7.28 7.03 2ka1A16 PHE 161 HE2 -0.45 0.02 -0.04 -0.04 7.38 6.87 2ka1A16 PHE 161 HZ -1.35 0.02 -0.03 -0.04 7.32 5.92 2ka1A16 LEU 162 H 0.18 0.89 0.17 -0.55 8.37 9.06 2ka1A16 LEU 162 HA -0.03 -0.04 0.45 -0.75 4.35 3.97 2ka1A16 LEU 162 HB2 0.08 0.04 0.11 -0.04 1.64 1.83 2ka1A16 LEU 162 HB3 0.07 -0.04 0.07 -0.04 1.64 1.69 2ka1A16 LEU 162 HG 0.21 0.14 0.11 -0.04 1.64 2.06 2ka1A16 LEU 162 HD13 0.10 -0.01 -0.06 -0.04 0.93 0.92 2ka1A16 LEU 162 HD23 0.18 -0.01 0.00 -0.04 0.89 1.02 2ka1A16 LYS 163 H 0.04 0.80 -0.05 -0.55 8.42 8.66 2ka1A16 LYS 163 HA 0.01 -0.01 0.40 -0.75 4.32 3.97 2ka1A16 LYS 163 HB2 0.03 0.09 -0.01 -0.04 1.87 1.94 2ka1A16 LYS 163 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.73 2ka1A16 LYS 163 HG2 0.02 -0.04 0.03 -0.04 1.46 1.44 2ka1A16 LYS 163 HG3 0.04 -0.04 0.13 -0.04 1.46 1.55 2ka1A16 LYS 163 HD2 0.04 -0.06 -0.08 -0.04 1.69 1.55 2ka1A16 LYS 163 HD3 0.05 -0.01 -0.44 -0.04 1.68 1.23 2ka1A16 LYS 163 HE2 0.02 0.03 -0.06 -0.04 2.99 2.94 2ka1A16 LYS 163 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 2ka1A16 VAL 164 H -0.04 0.25 -0.74 -0.55 8.24 7.16 2ka1A16 VAL 164 HA -0.03 0.15 0.85 -0.75 4.13 4.35 2ka1A16 VAL 164 HB -0.02 -0.03 0.18 -0.04 2.12 2.21 2ka1A16 VAL 164 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.76 2ka1A16 VAL 164 HG23 -0.02 0.04 0.08 -0.04 0.95 1.00 2ka1A16 PHE 165 H -0.05 0.21 -0.20 -0.55 8.34 7.76 2ka1A16 PHE 165 HA -0.22 0.10 0.61 -0.75 4.62 4.36 2ka1A16 PHE 165 HB2 -0.87 0.18 -0.14 -0.04 3.15 2.28 2ka1A16 PHE 165 HB3 -0.69 -0.08 -0.01 -0.04 3.06 2.24 2ka1A16 PHE 165 HD2 -0.22 0.03 -0.04 -0.04 7.28 7.00 2ka1A16 PHE 165 HE2 0.06 -0.00 -0.02 -0.04 7.38 7.38 2ka1A16 PHE 165 HZ 0.09 0.00 -0.01 -0.04 7.32 7.36 2ka1A16 LEU 166 H -0.01 0.50 0.29 -0.55 8.37 8.60 2ka1A16 LEU 166 HA -0.05 0.03 0.50 -0.75 4.35 4.07 2ka1A16 LEU 166 HB2 0.00 0.21 0.24 -0.04 1.64 2.05 2ka1A16 LEU 166 HB3 0.01 -0.04 0.05 -0.04 1.64 1.62 2ka1A16 LEU 166 HG 0.08 -0.04 0.20 -0.04 1.64 1.84 2ka1A16 LEU 166 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 2ka1A16 LEU 166 HD23 0.13 -0.01 0.03 -0.04 0.89 1.00 2ka1A16 PRO 167 HA -0.04 0.04 0.34 -0.51 4.44 4.28 2ka1A16 PRO 167 HB2 -0.05 0.06 -0.10 -0.04 2.28 2.15 2ka1A16 PRO 167 HB3 -0.03 0.05 0.11 -0.04 2.02 2.10 2ka1A16 PRO 167 HG2 -0.06 -0.01 -0.07 -0.04 2.03 1.86 2ka1A16 PRO 167 HG3 -0.03 0.19 0.10 -0.04 2.03 2.25 2ka1A16 PRO 167 HD2 -0.04 0.01 0.18 -0.04 3.68 3.78 2ka1A16 PRO 167 HD3 -0.02 0.14 0.16 -0.04 3.65 3.89 2ka1A16 SER 168 H -0.16 0.14 -0.93 -0.55 8.46 6.95 2ka1A16 SER 168 HA -0.12 0.07 0.54 -0.75 4.49 4.22 2ka1A16 SER 168 HB2 -0.17 -0.01 -0.02 -0.04 3.95 3.72 2ka1A16 SER 168 HB3 -0.36 0.25 0.09 -0.04 3.93 3.87 2ka1A16 LEU 169 H -0.26 0.47 0.15 -0.55 8.37 8.18 2ka1A16 LEU 169 HA -0.28 0.01 0.44 -0.75 4.35 3.77 2ka1A16 LEU 169 HB2 -0.01 0.05 0.19 -0.04 1.64 1.84 2ka1A16 LEU 169 HB3 0.14 -0.05 0.08 -0.04 1.64 1.77 2ka1A16 LEU 169 HG -0.50 0.31 0.20 -0.04 1.64 1.62 2ka1A16 LEU 169 HD13 0.14 -0.03 0.00 -0.04 0.93 1.01 2ka1A16 LEU 169 HD23 -0.53 -0.02 0.02 -0.04 0.89 0.32 2ka1A16 LEU 170 H -0.03 0.44 -0.24 -0.55 8.37 7.99 2ka1A16 LEU 170 HA 0.09 0.02 0.39 -0.75 4.35 4.10 2ka1A16 LEU 170 HB2 -0.02 0.14 0.09 -0.04 1.64 1.81 2ka1A16 LEU 170 HB3 0.01 0.00 -0.02 -0.04 1.64 1.59 2ka1A16 LEU 170 HG 0.02 -0.01 0.00 -0.04 1.64 1.61 2ka1A16 LEU 170 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.71 2ka1A16 LEU 170 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 2ka1A16 LEU 171 H -0.05 0.36 -0.16 -0.55 8.37 7.97 2ka1A16 LEU 171 HA -0.03 0.01 0.41 -0.75 4.35 3.98 2ka1A16 LEU 171 HB2 -0.07 0.12 0.18 -0.04 1.64 1.83 2ka1A16 LEU 171 HB3 -0.05 -0.03 0.05 -0.04 1.64 1.57 2ka1A16 LEU 171 HG -0.04 0.22 0.18 -0.04 1.64 1.95 2ka1A16 LEU 171 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.85 2ka1A16 LEU 171 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 2ka1A16 SER 172 H -0.12 0.58 -0.17 -0.55 8.46 8.21 2ka1A16 SER 172 HA -0.11 0.02 0.42 -0.75 4.49 4.07 2ka1A16 SER 172 HB2 -0.37 0.06 0.19 -0.04 3.95 3.79 2ka1A16 SER 172 HB3 -0.23 -0.04 0.03 -0.04 3.93 3.65 2ka1A16 HIS 173 H -0.18 0.75 0.02 -0.55 8.41 8.45 2ka1A16 HIS 173 HA -0.02 0.01 0.45 -0.75 4.63 4.32 2ka1A16 HIS 173 HB2 -0.03 0.07 0.20 -0.04 3.26 3.47 2ka1A16 HIS 173 HB3 -0.01 -0.05 0.03 -0.04 3.20 3.12 2ka1A16 HIS 173 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 2ka1A16 HIS 173 HE1 -0.02 -0.05 0.01 -0.04 7.75 7.65 2ka1A16 LEU 174 H 0.07 0.79 0.03 -0.55 8.37 8.72 2ka1A16 LEU 174 HA 0.03 -0.02 0.39 -0.75 4.35 4.00 2ka1A16 LEU 174 HB2 0.01 0.06 0.17 -0.04 1.64 1.84 2ka1A16 LEU 174 HB3 0.01 -0.05 0.00 -0.04 1.64 1.56 2ka1A16 LEU 174 HG 0.03 0.12 0.13 -0.04 1.64 1.89 2ka1A16 LEU 174 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.77 2ka1A16 LEU 174 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 2ka1A16 LEU 175 H -0.01 0.66 -0.13 -0.55 8.37 8.34 2ka1A16 LEU 175 HA -0.01 -0.02 0.42 -0.75 4.35 3.98 2ka1A16 LEU 175 HB2 -0.04 0.14 0.21 -0.04 1.64 1.91 2ka1A16 LEU 175 HB3 -0.04 -0.08 0.03 -0.04 1.64 1.51 2ka1A16 LEU 175 HG -0.03 0.08 0.17 -0.04 1.64 1.82 2ka1A16 LEU 175 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.75 2ka1A16 LEU 175 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.82 2ka1A16 ALA 176 H -0.01 0.60 -0.18 -0.55 8.40 8.26 2ka1A16 ALA 176 HA -0.01 -0.02 0.43 -0.75 4.34 3.98 2ka1A16 ALA 176 HB3 0.01 0.04 0.17 -0.04 1.41 1.58 2ka1A16 ILE 177 H 0.03 0.69 -0.03 -0.55 8.25 8.39 2ka1A16 ILE 177 HA 0.03 -0.03 0.42 -0.75 4.18 3.84 2ka1A16 ILE 177 HB 0.02 0.16 0.15 -0.04 1.89 2.18 2ka1A16 ILE 177 HG12 0.03 -0.07 0.06 -0.04 1.49 1.47 2ka1A16 ILE 177 HG13 0.05 0.33 0.12 -0.04 1.21 1.67 2ka1A16 ILE 177 HG23 0.02 -0.03 -0.05 -0.04 0.93 0.84 2ka1A16 ILE 177 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 2ka1A16 GLY 178 H 0.02 0.52 -0.27 -0.55 8.43 8.15 2ka1A16 GLY 178 HA2 0.04 -0.03 0.41 -0.51 4.01 3.92 2ka1A16 GLY 178 HA3 0.02 0.08 0.33 -0.51 4.01 3.93 2ka1A16 LEU 179 H 0.01 0.54 -0.15 -0.55 8.37 8.23 2ka1A16 LEU 179 HA 0.01 -0.00 0.43 -0.75 4.35 4.03 2ka1A16 LEU 179 HB2 0.01 0.14 0.21 -0.04 1.64 1.96 2ka1A16 LEU 179 HB3 0.00 -0.06 0.05 -0.04 1.64 1.59 2ka1A16 LEU 179 HG -0.02 0.33 0.11 -0.04 1.64 2.02 2ka1A16 LEU 179 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.84 2ka1A16 LEU 179 HD23 -0.08 -0.03 -0.00 -0.04 0.89 0.73 2ka1A16 GLY 180 H 0.03 0.49 -0.07 -0.55 8.43 8.33 2ka1A16 GLY 180 HA2 0.04 0.01 0.41 -0.51 4.01 3.95 2ka1A16 GLY 180 HA3 0.03 0.05 0.34 -0.51 4.01 3.92 2ka1A16 ILE 181 H 0.05 0.58 -0.07 -0.55 8.25 8.25 2ka1A16 ILE 181 HA 0.02 -0.01 0.44 -0.75 4.18 3.88 2ka1A16 ILE 181 HB 0.06 0.11 0.14 -0.04 1.89 2.15 2ka1A16 ILE 181 HG12 0.02 -0.06 0.04 -0.04 1.49 1.45 2ka1A16 ILE 181 HG13 0.03 0.24 0.11 -0.04 1.21 1.55 2ka1A16 ILE 181 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 2ka1A16 ILE 181 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 2ka1A16 TYR 182 H 0.16 0.67 -0.13 -0.55 8.29 8.44 2ka1A16 TYR 182 HA -0.00 -0.03 0.37 -0.75 4.56 4.15 2ka1A16 TYR 182 HB2 -0.00 0.07 0.13 -0.04 3.06 3.21 2ka1A16 TYR 182 HB3 -0.00 0.09 0.18 -0.04 2.98 3.21 2ka1A16 TYR 182 HD2 -0.00 0.01 -0.13 -0.04 7.15 6.99 2ka1A16 TYR 182 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.76 2ka1A16 ILE 183 H 0.16 0.62 -0.11 -0.55 8.25 8.37 2ka1A16 ILE 183 HA 0.08 0.04 0.41 -0.75 4.18 3.95 2ka1A16 ILE 183 HB 0.05 0.08 0.14 -0.04 1.89 2.13 2ka1A16 ILE 183 HG12 0.12 -0.05 0.03 -0.04 1.49 1.55 2ka1A16 ILE 183 HG13 0.13 0.27 0.13 -0.04 1.21 1.69 2ka1A16 ILE 183 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.81 2ka1A16 ILE 183 HD13 0.04 -0.04 -0.04 -0.04 0.88 0.81 2ka1A16 GLY 184 H 0.02 0.54 -0.10 -0.55 8.43 8.35 2ka1A16 GLY 184 HA2 -0.00 0.01 0.39 -0.51 4.01 3.89 2ka1A16 GLY 184 HA3 -0.00 0.01 0.33 -0.51 4.01 3.84 2ka1A16 ARG 185 H -0.03 0.80 0.03 -0.55 8.46 8.70 2ka1A16 ARG 185 HA -0.04 -0.03 0.43 -0.75 4.34 3.95 2ka1A16 ARG 185 HB2 -0.07 -0.08 0.09 -0.04 1.90 1.80 2ka1A16 ARG 185 HB3 -0.04 -0.06 0.12 -0.04 1.80 1.78 2ka1A16 ARG 185 HG2 -0.07 -0.02 -0.10 -0.04 1.67 1.44 2ka1A16 ARG 185 HG3 -0.18 0.25 0.10 -0.04 1.67 1.81 2ka1A16 ARG 185 HD2 -0.30 -0.04 -0.02 -0.04 3.22 2.82 2ka1A16 ARG 185 HD3 -0.19 -0.01 -0.18 -0.04 3.22 2.79 2ka1A16 ARG 186 H -0.11 0.31 -0.74 -0.55 8.46 7.37 2ka1A16 ARG 186 HA -0.11 0.08 0.71 -0.75 4.34 4.27 2ka1A16 ARG 186 HB2 -0.17 0.13 0.17 -0.04 1.90 2.00 2ka1A16 ARG 186 HB3 -0.14 -0.11 0.17 -0.04 1.80 1.69 2ka1A16 ARG 186 HG2 -0.48 0.04 -0.02 -0.04 1.67 1.17 2ka1A16 ARG 186 HG3 -0.83 -0.09 0.01 -0.04 1.67 0.72 2ka1A16 ARG 186 HD2 -0.32 -0.07 -0.03 -0.04 3.22 2.76 2ka1A16 ARG 186 HD3 -0.18 -0.03 0.01 -0.04 3.22 2.98 2ka1A16 LEU 187 H -0.05 0.27 -0.56 -0.55 8.37 7.50 2ka1A16 LEU 187 HA -0.02 0.08 0.47 -0.75 4.35 4.13 2ka1A16 LEU 187 HB2 -0.02 0.01 0.15 -0.04 1.64 1.74 2ka1A16 LEU 187 HB3 -0.01 -0.09 -0.03 -0.04 1.64 1.47 2ka1A16 LEU 187 HG -0.01 0.26 0.20 -0.04 1.64 2.04 2ka1A16 LEU 187 HD13 -0.01 -0.04 0.04 -0.04 0.93 0.88 2ka1A16 LEU 187 HD23 -0.00 -0.03 0.04 -0.04 0.89 0.86 2ka1A16 THR 188 H -0.03 0.15 -0.12 -0.55 8.28 7.74 2ka1A16 THR 188 HA -0.01 0.20 0.55 -0.75 4.39 4.37 2ka1A16 THR 188 HB -0.01 -0.00 -0.00 -0.04 4.32 4.26 2ka1A16 THR 188 HG23 -0.02 0.01 0.05 -0.04 1.22 1.22