============================================================================= 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 13.057 2.160 -4.199 -99.200 -91.000 HIS 5 0.900 10.381 -1.817 5.987 -99.200 -91.000 HIS 15 0.900 -3.488 -3.214 3.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv5A12 ASN 173 H 0.07 0.10 0.13 -0.55 8.53 8.29 2iv5A12 ASN 173 HA 0.09 0.02 0.21 -0.75 4.76 4.32 2iv5A12 ASN 173 HB2 0.04 0.03 0.09 -0.04 2.88 3.00 2iv5A12 ASN 173 HB3 0.05 0.01 -0.04 -0.04 2.79 2.76 2iv5A12 ASN 173 HD21 0.03 0.01 0.03 -0.04 7.03 7.06 2iv5A12 ASN 173 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 2iv5A12 ASN 174 H 0.07 0.14 0.11 -0.55 8.53 8.29 2iv5A12 ASN 174 HA 0.05 0.10 0.35 -0.75 4.76 4.51 2iv5A12 ASN 174 HB2 0.03 0.06 0.13 -0.04 2.88 3.07 2iv5A12 ASN 174 HB3 0.08 -0.05 0.15 -0.04 2.79 2.93 2iv5A12 ASN 174 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.00 2iv5A12 ASN 174 HD22 0.02 0.06 -0.04 -0.04 7.74 7.73 2iv5A12 PHE 175 H 0.21 0.12 -0.11 -0.55 8.34 8.01 2iv5A12 PHE 175 HA 0.02 0.08 0.31 -0.75 4.62 4.29 2iv5A12 PHE 175 HB2 0.01 0.05 0.08 -0.04 3.15 3.25 2iv5A12 PHE 175 HB3 0.02 -0.05 0.03 -0.04 3.06 3.02 2iv5A12 PHE 175 HD2 0.01 -0.02 -0.03 -0.04 7.28 7.20 2iv5A12 PHE 175 HE2 0.01 0.03 -0.04 -0.04 7.38 7.34 2iv5A12 PHE 175 HZ 0.01 0.04 -0.04 -0.04 7.32 7.28 2iv5A12 VAL 176 H 0.08 0.14 -0.40 -0.55 8.24 7.51 2iv5A12 VAL 176 HA -0.52 0.05 0.45 -0.75 4.13 3.35 2iv5A12 VAL 176 HB 0.03 0.16 0.19 -0.04 2.12 2.45 2iv5A12 VAL 176 HG13 -0.06 0.00 -0.10 -0.04 0.97 0.77 2iv5A12 VAL 176 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2iv5A12 HIS 177 H 0.08 0.55 0.10 -0.55 8.41 8.60 2iv5A12 HIS 177 HA -0.05 -0.02 0.38 -0.75 4.63 4.18 2iv5A12 HIS 177 HB2 -0.02 0.01 0.11 -0.04 3.26 3.33 2iv5A12 HIS 177 HB3 -0.02 0.04 0.07 -0.04 3.20 3.25 2iv5A12 HIS 177 HD2 -0.01 0.00 -0.03 -0.04 6.97 6.88 2iv5A12 HIS 177 HE1 -0.01 0.02 0.01 -0.04 7.75 7.72 2iv5A12 ASP 178 H 0.01 0.67 -0.42 -0.55 8.40 8.10 2iv5A12 ASP 178 HA 0.03 0.01 0.44 -0.75 4.63 4.35 2iv5A12 ASP 178 HB2 0.03 -0.02 -0.01 -0.04 2.71 2.68 2iv5A12 ASP 178 HB3 -0.03 0.13 0.05 -0.04 2.70 2.81 2iv5A12 CYS 179 H -0.26 0.55 0.11 -0.55 8.50 8.35 2iv5A12 CYS 179 HA -0.13 0.01 0.43 -0.75 4.58 4.14 2iv5A12 CYS 179 HB2 -0.66 0.09 0.23 -0.04 2.97 2.59 2iv5A12 CYS 179 HB3 -0.28 -0.02 0.05 -0.04 2.97 2.68 2iv5A12 VAL 180 H -0.16 0.94 -0.03 -0.55 8.24 8.44 2iv5A12 VAL 180 HA -0.11 0.02 0.35 -0.75 4.13 3.64 2iv5A12 VAL 180 HB -0.21 0.13 0.18 -0.04 2.12 2.17 2iv5A12 VAL 180 HG13 -0.18 -0.03 -0.06 -0.04 0.97 0.65 2iv5A12 VAL 180 HG23 -0.15 -0.02 -0.02 -0.04 0.95 0.72 2iv5A12 ASN 181 H -0.09 0.47 0.04 -0.55 8.53 8.40 2iv5A12 ASN 181 HA -0.02 -0.01 0.37 -0.75 4.76 4.34 2iv5A12 ASN 181 HB2 0.00 0.10 0.19 -0.04 2.88 3.13 2iv5A12 ASN 181 HB3 0.01 0.07 0.04 -0.04 2.79 2.87 2iv5A12 ASN 181 HD21 0.03 0.01 0.05 -0.04 7.03 7.08 2iv5A12 ASN 181 HD22 0.03 0.00 0.01 -0.04 7.74 7.74 2iv5A12 ILE 182 H -0.03 0.60 -0.32 -0.55 8.25 7.95 2iv5A12 ILE 182 HA -0.00 -0.05 0.39 -0.75 4.18 3.76 2iv5A12 ILE 182 HB -0.05 0.07 0.30 -0.04 1.89 2.17 2iv5A12 ILE 182 HG12 -0.01 -0.01 0.12 -0.04 1.49 1.55 2iv5A12 ILE 182 HG13 -0.01 -0.12 -0.08 -0.04 1.21 0.96 2iv5A12 ILE 182 HG23 -0.01 -0.03 -0.02 -0.04 0.93 0.82 2iv5A12 ILE 182 HD13 0.01 -0.03 0.03 -0.04 0.88 0.85 2iv5A12 THR 183 H -0.04 0.67 -0.30 -0.55 8.28 8.07 2iv5A12 THR 183 HA -0.01 0.01 0.64 -0.75 4.39 4.27 2iv5A12 THR 183 HB -0.05 0.22 0.20 -0.04 4.32 4.65 2iv5A12 THR 183 HG23 -0.04 -0.04 -0.04 -0.04 1.22 1.06 2iv5A12 ILE 184 H -0.00 0.49 0.11 -0.55 8.25 8.29 2iv5A12 ILE 184 HA 0.08 0.01 0.51 -0.75 4.18 4.02 2iv5A12 ILE 184 HB -0.02 0.03 0.08 -0.04 1.89 1.94 2iv5A12 ILE 184 HG12 -0.21 -0.01 0.02 -0.04 1.49 1.25 2iv5A12 ILE 184 HG13 -0.19 -0.06 0.13 -0.04 1.21 1.04 2iv5A12 ILE 184 HG23 0.12 0.05 -0.03 -0.04 0.93 1.02 2iv5A12 ILE 184 HD13 -0.18 -0.00 -0.01 -0.04 0.88 0.65 2iv5A12 LYS 185 H 0.03 0.64 -0.29 -0.55 8.42 8.25 2iv5A12 LYS 185 HA 0.01 -0.04 0.30 -0.75 4.32 3.84 2iv5A12 LYS 185 HB2 0.01 0.07 0.14 -0.04 1.87 2.05 2iv5A12 LYS 185 HB3 0.00 0.04 0.10 -0.04 1.79 1.90 2iv5A12 LYS 185 HG2 -0.00 -0.01 -0.00 -0.04 1.46 1.41 2iv5A12 LYS 185 HG3 -0.01 -0.03 -0.09 -0.04 1.46 1.29 2iv5A12 LYS 185 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 2iv5A12 LYS 185 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 2iv5A12 LYS 185 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2iv5A12 LYS 185 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.94 2iv5A12 GLN 186 H 0.02 0.28 -0.24 -0.55 8.47 7.98 2iv5A12 GLN 186 HA -0.01 0.04 0.27 -0.75 4.36 3.90 2iv5A12 GLN 186 HB2 0.02 0.12 0.10 -0.04 2.15 2.35 2iv5A12 GLN 186 HB3 0.02 0.01 -0.10 -0.04 2.02 1.91 2iv5A12 GLN 186 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.36 2iv5A12 GLN 186 HG3 0.00 -0.01 0.02 -0.04 2.39 2.37 2iv5A12 GLN 186 HE21 -0.00 0.08 0.00 -0.04 6.97 7.00 2iv5A12 GLN 186 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.59 2iv5A12 HIS 187 H 0.12 0.19 -0.27 -0.55 8.41 7.89 2iv5A12 HIS 187 HA -0.01 -0.03 0.35 -0.75 4.63 4.19 2iv5A12 HIS 187 HB2 -0.01 -0.06 0.13 -0.04 3.26 3.27 2iv5A12 HIS 187 HB3 -0.02 0.05 0.28 -0.04 3.20 3.47 2iv5A12 HIS 187 HD2 -0.01 -0.06 -0.13 -0.04 6.97 6.73 2iv5A12 HIS 187 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 2iv5A12 THR 188 H -0.67 0.47 -0.07 -0.55 8.28 7.46 2iv5A12 THR 188 HA -0.62 -0.04 0.43 -0.75 4.39 3.41 2iv5A12 THR 188 HB -0.28 0.16 0.13 -0.04 4.32 4.29 2iv5A12 THR 188 HG23 -0.12 -0.02 -0.09 -0.04 1.22 0.96 2iv5A12 VAL 189 H -0.13 0.43 -0.37 -0.55 8.24 7.62 2iv5A12 VAL 189 HA -0.07 0.03 0.78 -0.75 4.13 4.12 2iv5A12 VAL 189 HB -0.04 -0.00 0.14 -0.04 2.12 2.18 2iv5A12 VAL 189 HG13 -0.03 -0.03 0.10 -0.04 0.97 0.97 2iv5A12 VAL 189 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.73 2iv5A12 THR 190 H -0.09 0.38 -0.45 -0.55 8.28 7.58 2iv5A12 THR 190 HA -0.01 0.18 0.96 -0.75 4.39 4.76 2iv5A12 THR 190 HB 0.00 0.05 0.09 -0.04 4.32 4.42 2iv5A12 THR 190 HG23 0.02 -0.04 -0.08 -0.04 1.22 1.08 2iv5A12 THR 191 H -0.01 0.36 0.21 -0.55 8.28 8.29 2iv5A12 THR 191 HA 0.01 -0.03 0.30 -0.75 4.39 3.91 2iv5A12 THR 191 HB 0.02 -0.05 0.07 -0.04 4.32 4.31 2iv5A12 THR 191 HG23 0.07 0.02 0.07 -0.04 1.22 1.35 2iv5A12 THR 192 H -0.04 0.02 -0.70 -0.55 8.28 7.02 2iv5A12 THR 192 HA -0.02 0.03 0.55 -0.75 4.39 4.19 2iv5A12 THR 192 HB -0.05 0.21 0.11 -0.04 4.32 4.55 2iv5A12 THR 192 HG23 -0.02 -0.04 -0.16 -0.04 1.22 0.96 2iv5A12 THR 193 H -0.02 0.06 -0.31 -0.55 8.28 7.46 2iv5A12 THR 193 HA -0.01 -0.11 0.48 -0.75 4.39 4.00 2iv5A12 THR 193 HB -0.01 -0.04 0.02 -0.04 4.32 4.25 2iv5A12 THR 193 HG23 -0.01 -0.05 0.02 -0.04 1.22 1.13 2iv5A12 LYS 194 H -0.01 0.02 0.18 -0.55 8.42 8.07 2iv5A12 LYS 194 HA -0.00 -0.10 0.36 -0.75 4.32 3.82 2iv5A12 LYS 194 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.88 2iv5A12 LYS 194 HB3 -0.00 -0.08 0.06 -0.04 1.79 1.73 2iv5A12 LYS 194 HG2 -0.00 -0.14 -0.55 -0.04 1.46 0.72 2iv5A12 LYS 194 HG3 -0.00 0.40 0.02 -0.04 1.46 1.83 2iv5A12 LYS 194 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 2iv5A12 LYS 194 HD3 -0.00 -0.07 -0.02 -0.04 1.68 1.54 2iv5A12 LYS 194 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.86 2iv5A12 LYS 194 HE3 -0.00 0.11 -0.04 -0.04 2.99 3.02 2iv5A12 GLY 195 H -0.00 0.02 -0.18 -0.55 8.43 7.72 2iv5A12 GLY 195 HA2 0.00 -0.05 0.12 -0.51 4.01 3.57 2iv5A12 GLY 195 HA3 0.00 0.09 0.14 -0.51 4.01 3.73