============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 3 1.000 13.605 2.637 -3.868 -99.200 -91.000 HIS 5 0.900 9.992 -0.573 6.143 -99.200 -91.000 HIS 15 0.900 -3.532 -3.194 3.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv5A9 ASN 173 H 0.06 0.10 0.13 -0.55 8.53 8.28 2iv5A9 ASN 173 HA 0.08 0.02 0.21 -0.75 4.76 4.32 2iv5A9 ASN 173 HB2 0.03 0.02 0.09 -0.04 2.88 2.98 2iv5A9 ASN 173 HB3 0.02 0.01 -0.04 -0.04 2.79 2.74 2iv5A9 ASN 173 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.92 2iv5A9 ASN 173 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 2iv5A9 ASN 174 H 0.06 0.13 0.12 -0.55 8.53 8.30 2iv5A9 ASN 174 HA 0.06 0.12 0.40 -0.75 4.76 4.58 2iv5A9 ASN 174 HB2 0.07 0.08 -0.01 -0.04 2.88 2.97 2iv5A9 ASN 174 HB3 0.02 0.07 0.12 -0.04 2.79 2.97 2iv5A9 ASN 174 HD21 0.03 0.04 0.12 -0.04 7.03 7.18 2iv5A9 ASN 174 HD22 0.04 0.07 0.08 -0.04 7.74 7.90 2iv5A9 PHE 175 H 0.22 0.11 -0.06 -0.55 8.34 8.06 2iv5A9 PHE 175 HA 0.03 0.10 0.33 -0.75 4.62 4.32 2iv5A9 PHE 175 HB2 0.02 0.05 0.10 -0.04 3.15 3.27 2iv5A9 PHE 175 HB3 0.02 -0.04 0.04 -0.04 3.06 3.04 2iv5A9 PHE 175 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.18 2iv5A9 PHE 175 HE2 0.01 0.03 -0.04 -0.04 7.38 7.34 2iv5A9 PHE 175 HZ 0.01 0.04 -0.03 -0.04 7.32 7.29 2iv5A9 VAL 176 H 0.18 0.14 -0.46 -0.55 8.24 7.55 2iv5A9 VAL 176 HA -0.29 0.05 0.47 -0.75 4.13 3.60 2iv5A9 VAL 176 HB 0.09 0.15 0.13 -0.04 2.12 2.45 2iv5A9 VAL 176 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 2iv5A9 VAL 176 HG23 0.17 0.00 0.01 -0.04 0.95 1.09 2iv5A9 HIS 177 H 0.11 0.46 -0.00 -0.55 8.41 8.44 2iv5A9 HIS 177 HA -0.03 -0.03 0.38 -0.75 4.63 4.19 2iv5A9 HIS 177 HB2 -0.00 -0.01 0.17 -0.04 3.26 3.39 2iv5A9 HIS 177 HB3 -0.01 0.12 0.16 -0.04 3.20 3.43 2iv5A9 HIS 177 HD2 -0.01 -0.01 0.05 -0.04 6.97 6.96 2iv5A9 HIS 177 HE1 -0.00 0.02 0.00 -0.04 7.75 7.72 2iv5A9 ASP 178 H -0.07 0.37 -0.65 -0.55 8.40 7.51 2iv5A9 ASP 178 HA -0.10 0.05 0.51 -0.75 4.63 4.34 2iv5A9 ASP 178 HB2 -0.05 -0.01 0.08 -0.04 2.71 2.68 2iv5A9 ASP 178 HB3 -0.19 0.09 0.07 -0.04 2.70 2.63 2iv5A9 CYS 179 H -0.29 0.31 0.11 -0.55 8.50 8.09 2iv5A9 CYS 179 HA -0.16 0.04 0.42 -0.75 4.58 4.13 2iv5A9 CYS 179 HB2 -0.43 0.01 0.22 -0.04 2.97 2.73 2iv5A9 CYS 179 HB3 -0.16 -0.00 0.04 -0.04 2.97 2.81 2iv5A9 VAL 180 H -0.13 0.95 -0.04 -0.55 8.24 8.47 2iv5A9 VAL 180 HA -0.07 0.02 0.34 -0.75 4.13 3.67 2iv5A9 VAL 180 HB -0.13 0.10 0.12 -0.04 2.12 2.17 2iv5A9 VAL 180 HG13 -0.12 -0.02 -0.08 -0.04 0.97 0.71 2iv5A9 VAL 180 HG23 -0.03 -0.02 -0.04 -0.04 0.95 0.82 2iv5A9 ASN 181 H -0.19 0.43 -0.01 -0.55 8.53 8.21 2iv5A9 ASN 181 HA -0.07 -0.01 0.36 -0.75 4.76 4.29 2iv5A9 ASN 181 HB2 -0.21 0.13 0.20 -0.04 2.88 2.95 2iv5A9 ASN 181 HB3 -0.10 0.07 0.04 -0.04 2.79 2.76 2iv5A9 ASN 181 HD21 -0.15 0.03 0.05 -0.04 7.03 6.92 2iv5A9 ASN 181 HD22 -0.04 -0.00 0.01 -0.04 7.74 7.67 2iv5A9 ILE 182 H -0.09 0.59 -0.34 -0.55 8.25 7.86 2iv5A9 ILE 182 HA -0.04 -0.05 0.39 -0.75 4.18 3.73 2iv5A9 ILE 182 HB -0.09 0.06 0.29 -0.04 1.89 2.11 2iv5A9 ILE 182 HG12 -0.04 -0.09 0.05 -0.04 1.49 1.37 2iv5A9 ILE 182 HG13 -0.07 0.01 0.12 -0.04 1.21 1.23 2iv5A9 ILE 182 HG23 -0.05 -0.03 -0.06 -0.04 0.93 0.75 2iv5A9 ILE 182 HD13 -0.08 -0.08 -0.17 -0.04 0.88 0.51 2iv5A9 THR 183 H -0.05 0.66 -0.31 -0.55 8.28 8.03 2iv5A9 THR 183 HA -0.02 0.01 0.64 -0.75 4.39 4.28 2iv5A9 THR 183 HB -0.05 0.22 0.20 -0.04 4.32 4.65 2iv5A9 THR 183 HG23 -0.03 -0.04 -0.05 -0.04 1.22 1.07 2iv5A9 ILE 184 H -0.01 0.49 0.11 -0.55 8.25 8.28 2iv5A9 ILE 184 HA 0.08 0.01 0.52 -0.75 4.18 4.03 2iv5A9 ILE 184 HB -0.02 0.03 0.08 -0.04 1.89 1.94 2iv5A9 ILE 184 HG12 -0.18 -0.01 0.02 -0.04 1.49 1.29 2iv5A9 ILE 184 HG13 -0.18 -0.07 0.13 -0.04 1.21 1.05 2iv5A9 ILE 184 HG23 0.10 0.02 -0.06 -0.04 0.93 0.94 2iv5A9 ILE 184 HD13 -0.16 0.00 -0.01 -0.04 0.88 0.67 2iv5A9 LYS 185 H 0.01 0.67 -0.26 -0.55 8.42 8.29 2iv5A9 LYS 185 HA -0.01 -0.03 0.31 -0.75 4.32 3.83 2iv5A9 LYS 185 HB2 -0.02 0.08 0.13 -0.04 1.87 2.02 2iv5A9 LYS 185 HB3 -0.01 0.05 0.10 -0.04 1.79 1.88 2iv5A9 LYS 185 HG2 -0.02 -0.00 -0.01 -0.04 1.46 1.38 2iv5A9 LYS 185 HG3 -0.03 -0.04 -0.06 -0.04 1.46 1.29 2iv5A9 LYS 185 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.58 2iv5A9 LYS 185 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.61 2iv5A9 LYS 185 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 2iv5A9 LYS 185 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 2iv5A9 GLN 186 H 0.00 0.29 -0.24 -0.55 8.47 7.98 2iv5A9 GLN 186 HA -0.02 0.04 0.28 -0.75 4.36 3.90 2iv5A9 GLN 186 HB2 0.01 0.14 0.10 -0.04 2.15 2.36 2iv5A9 GLN 186 HB3 0.01 -0.01 -0.10 -0.04 2.02 1.88 2iv5A9 GLN 186 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.37 2iv5A9 GLN 186 HG3 -0.00 0.00 0.02 -0.04 2.39 2.37 2iv5A9 GLN 186 HE21 -0.02 -0.04 -0.00 -0.04 6.97 6.87 2iv5A9 GLN 186 HE22 -0.02 0.08 0.03 -0.04 7.69 7.74 2iv5A9 HIS 187 H 0.11 0.21 -0.29 -0.55 8.41 7.90 2iv5A9 HIS 187 HA -0.01 -0.06 0.36 -0.75 4.63 4.17 2iv5A9 HIS 187 HB2 -0.01 -0.06 0.13 -0.04 3.26 3.28 2iv5A9 HIS 187 HB3 -0.02 0.05 0.28 -0.04 3.20 3.48 2iv5A9 HIS 187 HD2 -0.01 -0.07 -0.14 -0.04 6.97 6.70 2iv5A9 HIS 187 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.66 2iv5A9 THR 188 H -0.70 0.49 -0.06 -0.55 8.28 7.46 2iv5A9 THR 188 HA -0.62 -0.03 0.44 -0.75 4.39 3.43 2iv5A9 THR 188 HB -0.31 0.16 0.14 -0.04 4.32 4.27 2iv5A9 THR 188 HG23 -0.13 -0.01 -0.10 -0.04 1.22 0.94 2iv5A9 VAL 189 H -0.14 0.43 -0.36 -0.55 8.24 7.62 2iv5A9 VAL 189 HA -0.07 0.06 0.77 -0.75 4.13 4.14 2iv5A9 VAL 189 HB -0.04 -0.01 0.14 -0.04 2.12 2.17 2iv5A9 VAL 189 HG13 -0.03 -0.02 0.11 -0.04 0.97 0.98 2iv5A9 VAL 189 HG23 -0.06 0.06 -0.05 -0.04 0.95 0.86 2iv5A9 THR 190 H -0.09 0.48 -0.44 -0.55 8.28 7.69 2iv5A9 THR 190 HA -0.02 0.10 1.00 -0.75 4.39 4.72 2iv5A9 THR 190 HB 0.00 0.13 0.11 -0.04 4.32 4.52 2iv5A9 THR 190 HG23 0.02 -0.06 -0.06 -0.04 1.22 1.09 2iv5A9 THR 191 H -0.00 0.46 0.25 -0.55 8.28 8.44 2iv5A9 THR 191 HA 0.01 0.03 0.36 -0.75 4.39 4.03 2iv5A9 THR 191 HB 0.02 0.06 0.13 -0.04 4.32 4.49 2iv5A9 THR 191 HG23 0.02 0.00 -0.01 -0.04 1.22 1.19 2iv5A9 THR 192 H -0.04 -0.00 -0.74 -0.55 8.28 6.96 2iv5A9 THR 192 HA -0.02 0.12 0.61 -0.75 4.39 4.34 2iv5A9 THR 192 HB -0.05 0.20 0.13 -0.04 4.32 4.56 2iv5A9 THR 192 HG23 -0.03 -0.02 -0.15 -0.04 1.22 0.99 2iv5A9 THR 193 H -0.02 0.01 -0.25 -0.55 8.28 7.47 2iv5A9 THR 193 HA -0.01 0.05 0.43 -0.75 4.39 4.11 2iv5A9 THR 193 HB -0.01 -0.07 -0.06 -0.04 4.32 4.13 2iv5A9 THR 193 HG23 -0.02 -0.02 0.01 -0.04 1.22 1.16 2iv5A9 LYS 194 H -0.01 0.82 0.02 -0.55 8.42 8.70 2iv5A9 LYS 194 HA -0.00 -0.10 0.28 -0.75 4.32 3.74 2iv5A9 LYS 194 HB2 -0.00 0.16 -0.38 -0.04 1.87 1.60 2iv5A9 LYS 194 HB3 -0.00 -0.08 0.03 -0.04 1.79 1.70 2iv5A9 LYS 194 HG2 0.00 -0.11 -0.04 -0.04 1.46 1.27 2iv5A9 LYS 194 HG3 -0.00 0.04 -0.08 -0.04 1.46 1.38 2iv5A9 LYS 194 HD2 0.00 0.17 0.08 -0.04 1.69 1.89 2iv5A9 LYS 194 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 2iv5A9 LYS 194 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 2iv5A9 LYS 194 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 2iv5A9 GLY 195 H -0.00 0.06 -0.08 -0.55 8.43 7.87 2iv5A9 GLY 195 HA2 -0.00 -0.01 0.15 -0.51 4.01 3.63 2iv5A9 GLY 195 HA3 -0.00 0.12 0.10 -0.51 4.01 3.71