============================================================================= 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 -22.684 6.733 -1.551 -99.200 -91.000 PHE 8 1.000 -15.958 4.797 -0.265 -99.200 -91.000 PHE 12 1.000 -9.934 3.616 0.457 -99.200 -91.000 HIS 20 0.900 -0.625 1.264 -2.935 -99.200 -91.000 TYR 29 0.840 16.304 6.452 5.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ka1A11 GLY 154 HA2 0.00 -0.06 0.21 -0.51 4.01 3.65 2ka1A11 GLY 154 HA3 0.00 -0.01 0.18 -0.51 4.01 3.68 2ka1A11 GLY 155 H -0.01 0.24 0.09 -0.55 8.43 8.21 2ka1A11 GLY 155 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 2ka1A11 GLY 155 HA3 0.00 0.05 0.46 -0.51 4.01 4.01 2ka1A11 ILE 156 H -0.10 0.14 0.13 -0.55 8.25 7.87 2ka1A11 ILE 156 HA -0.13 0.15 0.50 -0.75 4.18 3.94 2ka1A11 ILE 156 HB -0.66 -0.06 0.11 -0.04 1.89 1.25 2ka1A11 ILE 156 HG12 -0.15 -0.04 0.11 -0.04 1.49 1.37 2ka1A11 ILE 156 HG13 -0.20 0.05 0.04 -0.04 1.21 1.07 2ka1A11 ILE 156 HG23 -0.33 0.02 -0.03 -0.04 0.93 0.55 2ka1A11 ILE 156 HD13 -0.10 0.01 -0.07 -0.04 0.88 0.68 2ka1A11 PHE 157 H -0.13 0.02 -0.02 -0.55 8.34 7.65 2ka1A11 PHE 157 HA 0.03 0.16 0.49 -0.75 4.62 4.54 2ka1A11 PHE 157 HB2 -0.07 -0.09 0.12 -0.04 3.15 3.07 2ka1A11 PHE 157 HB3 0.08 0.02 -0.10 -0.04 3.06 3.02 2ka1A11 PHE 157 HD2 -0.04 -0.00 -0.01 -0.04 7.28 7.19 2ka1A11 PHE 157 HE2 -0.03 0.04 -0.01 -0.04 7.38 7.33 2ka1A11 PHE 157 HZ -0.02 0.04 -0.01 -0.04 7.32 7.28 2ka1A11 SER 158 H 0.20 0.11 -0.06 -0.55 8.46 8.16 2ka1A11 SER 158 HA 0.14 0.08 0.30 -0.75 4.49 4.26 2ka1A11 SER 158 HB2 0.06 0.08 -0.18 -0.04 3.95 3.87 2ka1A11 SER 158 HB3 0.07 0.10 -0.24 -0.04 3.93 3.81 2ka1A11 ALA 159 H 0.09 0.30 0.32 -0.55 8.40 8.56 2ka1A11 ALA 159 HA 0.09 0.02 0.44 -0.75 4.34 4.13 2ka1A11 ALA 159 HB3 0.06 0.03 0.16 -0.04 1.41 1.62 2ka1A11 GLU 160 H 0.13 0.47 0.03 -0.55 8.60 8.68 2ka1A11 GLU 160 HA 0.09 0.07 0.32 -0.75 4.29 4.01 2ka1A11 GLU 160 HB2 0.12 0.04 0.13 -0.04 2.09 2.33 2ka1A11 GLU 160 HB3 0.25 -0.03 0.01 -0.04 1.99 2.18 2ka1A11 GLU 160 HG2 0.17 0.00 -0.10 -0.04 2.34 2.38 2ka1A11 GLU 160 HG3 0.10 0.01 0.08 -0.04 2.34 2.49 2ka1A11 PHE 161 H 0.26 0.11 -1.20 -0.55 8.34 6.96 2ka1A11 PHE 161 HA -0.01 0.20 0.67 -0.75 4.62 4.72 2ka1A11 PHE 161 HB2 0.01 -0.11 -0.11 -0.04 3.15 2.90 2ka1A11 PHE 161 HB3 0.03 0.07 0.00 -0.04 3.06 3.12 2ka1A11 PHE 161 HD2 -0.15 0.01 -0.09 -0.04 7.28 7.00 2ka1A11 PHE 161 HE2 -0.30 0.01 -0.04 -0.04 7.38 7.01 2ka1A11 PHE 161 HZ -0.31 0.02 -0.03 -0.04 7.32 6.96 2ka1A11 LEU 162 H 0.20 0.92 0.18 -0.55 8.37 9.12 2ka1A11 LEU 162 HA 0.07 0.01 0.43 -0.75 4.35 4.11 2ka1A11 LEU 162 HB2 0.10 0.05 0.11 -0.04 1.64 1.86 2ka1A11 LEU 162 HB3 0.11 -0.06 0.06 -0.04 1.64 1.71 2ka1A11 LEU 162 HG 0.19 0.17 0.07 -0.04 1.64 2.03 2ka1A11 LEU 162 HD13 0.10 -0.00 -0.05 -0.04 0.93 0.93 2ka1A11 LEU 162 HD23 0.19 -0.01 -0.02 -0.04 0.89 1.02 2ka1A11 LYS 163 H 0.06 0.72 -0.09 -0.55 8.42 8.55 2ka1A11 LYS 163 HA 0.02 -0.01 0.39 -0.75 4.32 3.97 2ka1A11 LYS 163 HB2 0.02 -0.03 0.05 -0.04 1.87 1.86 2ka1A11 LYS 163 HB3 0.04 0.02 0.08 -0.04 1.79 1.89 2ka1A11 LYS 163 HG2 0.05 0.06 -0.11 -0.04 1.46 1.43 2ka1A11 LYS 163 HG3 0.02 0.03 -0.27 -0.04 1.46 1.21 2ka1A11 LYS 163 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 2ka1A11 LYS 163 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.58 2ka1A11 LYS 163 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.88 2ka1A11 LYS 163 HE3 0.06 -0.04 -0.64 -0.04 2.99 2.33 2ka1A11 VAL 164 H -0.04 0.29 -0.75 -0.55 8.24 7.20 2ka1A11 VAL 164 HA -0.03 0.15 0.83 -0.75 4.13 4.33 2ka1A11 VAL 164 HB -0.05 -0.04 0.22 -0.04 2.12 2.21 2ka1A11 VAL 164 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 2ka1A11 VAL 164 HG23 -0.11 0.03 0.04 -0.04 0.95 0.86 2ka1A11 PHE 165 H 0.01 0.34 -0.31 -0.55 8.34 7.82 2ka1A11 PHE 165 HA -0.16 0.12 0.70 -0.75 4.62 4.53 2ka1A11 PHE 165 HB2 -0.49 0.15 -0.17 -0.04 3.15 2.59 2ka1A11 PHE 165 HB3 -0.23 -0.05 0.08 -0.04 3.06 2.82 2ka1A11 PHE 165 HD2 -0.12 0.04 -0.02 -0.04 7.28 7.14 2ka1A11 PHE 165 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.31 2ka1A11 PHE 165 HZ 0.00 0.00 -0.02 -0.04 7.32 7.27 2ka1A11 LEU 166 H 0.06 0.79 0.32 -0.55 8.37 9.00 2ka1A11 LEU 166 HA -0.03 0.02 0.42 -0.75 4.35 4.00 2ka1A11 LEU 166 HB2 0.02 0.10 0.17 -0.04 1.64 1.89 2ka1A11 LEU 166 HB3 0.02 -0.04 0.03 -0.04 1.64 1.60 2ka1A11 LEU 166 HG 0.10 0.03 0.15 -0.04 1.64 1.88 2ka1A11 LEU 166 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.90 2ka1A11 LEU 166 HD23 0.11 -0.01 0.03 -0.04 0.89 0.98 2ka1A11 PRO 167 HA -0.05 0.03 0.35 -0.51 4.44 4.27 2ka1A11 PRO 167 HB2 -0.06 0.05 -0.08 -0.04 2.28 2.15 2ka1A11 PRO 167 HB3 -0.04 0.04 0.09 -0.04 2.02 2.08 2ka1A11 PRO 167 HG2 -0.06 -0.01 -0.10 -0.04 2.03 1.83 2ka1A11 PRO 167 HG3 -0.03 0.19 0.10 -0.04 2.03 2.25 2ka1A11 PRO 167 HD2 -0.03 0.00 0.04 -0.04 3.68 3.66 2ka1A11 PRO 167 HD3 -0.02 0.13 0.14 -0.04 3.65 3.86 2ka1A11 SER 168 H -0.17 0.20 -0.53 -0.55 8.46 7.41 2ka1A11 SER 168 HA -0.15 0.01 0.38 -0.75 4.49 3.97 2ka1A11 SER 168 HB2 -0.45 0.26 0.11 -0.04 3.95 3.83 2ka1A11 SER 168 HB3 -0.25 -0.03 0.03 -0.04 3.93 3.63 2ka1A11 LEU 169 H -0.33 0.51 -0.08 -0.55 8.37 7.92 2ka1A11 LEU 169 HA -0.41 0.01 0.43 -0.75 4.35 3.62 2ka1A11 LEU 169 HB2 -0.08 0.10 0.18 -0.04 1.64 1.81 2ka1A11 LEU 169 HB3 -0.03 -0.06 0.06 -0.04 1.64 1.57 2ka1A11 LEU 169 HG -0.50 0.24 0.09 -0.04 1.64 1.42 2ka1A11 LEU 169 HD13 0.10 -0.02 -0.00 -0.04 0.93 0.96 2ka1A11 LEU 169 HD23 -0.55 -0.03 -0.02 -0.04 0.89 0.25 2ka1A11 LEU 170 H -0.10 0.43 -0.15 -0.55 8.37 8.00 2ka1A11 LEU 170 HA 0.19 0.02 0.45 -0.75 4.35 4.25 2ka1A11 LEU 170 HB2 -0.03 0.16 0.19 -0.04 1.64 1.92 2ka1A11 LEU 170 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 2ka1A11 LEU 170 HG 0.07 -0.02 0.02 -0.04 1.64 1.67 2ka1A11 LEU 170 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.76 2ka1A11 LEU 170 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 2ka1A11 LEU 171 H -0.10 0.60 -0.01 -0.55 8.37 8.31 2ka1A11 LEU 171 HA -0.05 -0.01 0.38 -0.75 4.35 3.92 2ka1A11 LEU 171 HB2 -0.11 0.14 0.16 -0.04 1.64 1.79 2ka1A11 LEU 171 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.53 2ka1A11 LEU 171 HG -0.07 0.25 0.08 -0.04 1.64 1.87 2ka1A11 LEU 171 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 2ka1A11 LEU 171 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 2ka1A11 SER 172 H -0.21 0.55 -0.25 -0.55 8.46 8.00 2ka1A11 SER 172 HA -0.11 -0.00 0.42 -0.75 4.49 4.05 2ka1A11 SER 172 HB2 -0.43 0.14 0.17 -0.04 3.95 3.80 2ka1A11 SER 172 HB3 -0.17 -0.06 0.05 -0.04 3.93 3.71 2ka1A11 HIS 173 H -0.38 0.53 -0.10 -0.55 8.41 7.92 2ka1A11 HIS 173 HA -0.02 -0.00 0.46 -0.75 4.63 4.32 2ka1A11 HIS 173 HB2 -0.02 0.08 0.23 -0.04 3.26 3.50 2ka1A11 HIS 173 HB3 -0.02 -0.06 0.06 -0.04 3.20 3.14 2ka1A11 HIS 173 HD2 -0.02 -0.04 0.01 -0.04 6.97 6.87 2ka1A11 HIS 173 HE1 -0.03 -0.09 -0.09 -0.04 7.75 7.50 2ka1A11 LEU 174 H 0.05 0.81 0.04 -0.55 8.37 8.72 2ka1A11 LEU 174 HA 0.03 -0.01 0.39 -0.75 4.35 4.01 2ka1A11 LEU 174 HB2 -0.01 0.08 0.15 -0.04 1.64 1.82 2ka1A11 LEU 174 HB3 0.01 -0.04 0.02 -0.04 1.64 1.58 2ka1A11 LEU 174 HG 0.03 0.24 0.04 -0.04 1.64 1.90 2ka1A11 LEU 174 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 2ka1A11 LEU 174 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 2ka1A11 LEU 175 H -0.02 0.69 -0.11 -0.55 8.37 8.38 2ka1A11 LEU 175 HA -0.01 -0.02 0.42 -0.75 4.35 3.98 2ka1A11 LEU 175 HB2 -0.04 0.12 0.19 -0.04 1.64 1.87 2ka1A11 LEU 175 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.53 2ka1A11 LEU 175 HG -0.04 0.19 0.13 -0.04 1.64 1.88 2ka1A11 LEU 175 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.76 2ka1A11 LEU 175 HD23 -0.03 -0.03 0.01 -0.04 0.89 0.80 2ka1A11 ALA 176 H -0.00 0.65 -0.12 -0.55 8.40 8.39 2ka1A11 ALA 176 HA 0.00 -0.02 0.41 -0.75 4.34 3.97 2ka1A11 ALA 176 HB3 0.03 0.04 0.16 -0.04 1.41 1.60 2ka1A11 ILE 177 H 0.03 0.64 -0.07 -0.55 8.25 8.29 2ka1A11 ILE 177 HA 0.02 -0.02 0.43 -0.75 4.18 3.86 2ka1A11 ILE 177 HB 0.02 0.14 0.15 -0.04 1.89 2.17 2ka1A11 ILE 177 HG12 0.02 -0.06 0.05 -0.04 1.49 1.46 2ka1A11 ILE 177 HG13 0.04 0.29 0.12 -0.04 1.21 1.61 2ka1A11 ILE 177 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 2ka1A11 ILE 177 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 2ka1A11 GLY 178 H 0.02 0.58 -0.19 -0.55 8.43 8.29 2ka1A11 GLY 178 HA2 0.03 -0.04 0.41 -0.51 4.01 3.90 2ka1A11 GLY 178 HA3 0.02 0.07 0.35 -0.51 4.01 3.93 2ka1A11 LEU 179 H 0.01 0.62 -0.17 -0.55 8.37 8.28 2ka1A11 LEU 179 HA 0.03 -0.02 0.43 -0.75 4.35 4.04 2ka1A11 LEU 179 HB2 0.02 0.18 0.22 -0.04 1.64 2.01 2ka1A11 LEU 179 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 2ka1A11 LEU 179 HG -0.01 0.31 0.05 -0.04 1.64 1.95 2ka1A11 LEU 179 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.85 2ka1A11 LEU 179 HD23 -0.06 -0.03 -0.01 -0.04 0.89 0.75 2ka1A11 GLY 180 H 0.03 0.49 -0.04 -0.55 8.43 8.37 2ka1A11 GLY 180 HA2 0.04 -0.01 0.38 -0.51 4.01 3.91 2ka1A11 GLY 180 HA3 0.03 0.05 0.33 -0.51 4.01 3.91 2ka1A11 ILE 181 H 0.05 0.56 -0.19 -0.55 8.25 8.11 2ka1A11 ILE 181 HA 0.02 -0.01 0.43 -0.75 4.18 3.87 2ka1A11 ILE 181 HB 0.06 0.13 0.17 -0.04 1.89 2.21 2ka1A11 ILE 181 HG12 0.03 0.33 0.07 -0.04 1.49 1.87 2ka1A11 ILE 181 HG13 0.02 -0.06 -0.02 -0.04 1.21 1.12 2ka1A11 ILE 181 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 2ka1A11 ILE 181 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.81 2ka1A11 TYR 182 H 0.16 0.69 -0.02 -0.55 8.29 8.56 2ka1A11 TYR 182 HA -0.00 -0.03 0.38 -0.75 4.56 4.16 2ka1A11 TYR 182 HB2 -0.00 0.01 0.13 -0.04 3.06 3.16 2ka1A11 TYR 182 HB3 -0.00 0.10 0.20 -0.04 2.98 3.24 2ka1A11 TYR 182 HD2 -0.00 0.01 -0.10 -0.04 7.15 7.02 2ka1A11 TYR 182 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.76 2ka1A11 ILE 183 H 0.16 0.67 -0.08 -0.55 8.25 8.45 2ka1A11 ILE 183 HA 0.04 0.04 0.31 -0.75 4.18 3.81 2ka1A11 ILE 183 HB 0.05 0.10 0.10 -0.04 1.89 2.10 2ka1A11 ILE 183 HG12 0.12 -0.05 0.02 -0.04 1.49 1.54 2ka1A11 ILE 183 HG13 0.14 0.25 0.09 -0.04 1.21 1.65 2ka1A11 ILE 183 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.80 2ka1A11 ILE 183 HD13 0.05 -0.04 -0.07 -0.04 0.88 0.78 2ka1A11 GLY 184 H 0.01 0.45 -0.32 -0.55 8.43 8.03 2ka1A11 GLY 184 HA2 -0.02 -0.01 0.40 -0.51 4.01 3.87 2ka1A11 GLY 184 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 2ka1A11 ARG 185 H -0.07 0.60 -0.02 -0.55 8.46 8.42 2ka1A11 ARG 185 HA -0.06 -0.02 0.42 -0.75 4.34 3.92 2ka1A11 ARG 185 HB2 -0.10 -0.08 0.11 -0.04 1.90 1.79 2ka1A11 ARG 185 HB3 -0.06 -0.04 0.12 -0.04 1.80 1.78 2ka1A11 ARG 185 HG2 -0.15 0.14 0.26 -0.04 1.67 1.88 2ka1A11 ARG 185 HG3 -0.36 0.11 -0.06 -0.04 1.67 1.32 2ka1A11 ARG 185 HD2 -0.17 -0.05 0.01 -0.04 3.22 2.97 2ka1A11 ARG 185 HD3 -0.13 -0.06 -0.02 -0.04 3.22 2.98 2ka1A11 ARG 186 H -0.16 0.34 -0.83 -0.55 8.46 7.26 2ka1A11 ARG 186 HA -0.11 0.08 0.85 -0.75 4.34 4.40 2ka1A11 ARG 186 HB2 -0.14 -0.08 0.12 -0.04 1.90 1.76 2ka1A11 ARG 186 HB3 -0.34 -0.05 -0.08 -0.04 1.80 1.29 2ka1A11 ARG 186 HG2 -0.76 0.09 -0.11 -0.04 1.67 0.85 2ka1A11 ARG 186 HG3 -0.16 0.20 0.08 -0.04 1.67 1.75 2ka1A11 ARG 186 HD2 0.12 -0.06 -0.04 -0.04 3.22 3.19 2ka1A11 ARG 186 HD3 -0.02 -0.00 0.08 -0.04 3.22 3.24 2ka1A11 LEU 187 H -0.05 0.22 -0.15 -0.55 8.37 7.83 2ka1A11 LEU 187 HA -0.02 0.15 0.72 -0.75 4.35 4.44 2ka1A11 LEU 187 HB2 -0.02 -0.03 0.18 -0.04 1.64 1.72 2ka1A11 LEU 187 HB3 -0.02 -0.08 0.02 -0.04 1.64 1.52 2ka1A11 LEU 187 HG -0.03 0.23 0.26 -0.04 1.64 2.06 2ka1A11 LEU 187 HD13 -0.01 -0.04 0.05 -0.04 0.93 0.89 2ka1A11 LEU 187 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2ka1A11 THR 188 H -0.03 0.13 -0.02 -0.55 8.28 7.81 2ka1A11 THR 188 HA -0.02 0.17 0.29 -0.75 4.39 4.07 2ka1A11 THR 188 HB -0.01 0.17 -0.07 -0.04 4.32 4.36 2ka1A11 THR 188 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06