============================================================================= 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 13.372 3.673 -3.867 -99.200 -91.000 HIS 5 0.900 10.519 -0.860 6.155 -99.200 -91.000 HIS 15 0.900 -2.979 -4.433 3.376 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv5A23 ASN 173 H 0.07 0.10 0.13 -0.55 8.53 8.29 2iv5A23 ASN 173 HA 0.06 0.02 0.21 -0.75 4.76 4.30 2iv5A23 ASN 173 HB2 0.04 0.03 0.09 -0.04 2.88 2.99 2iv5A23 ASN 173 HB3 0.05 0.01 -0.05 -0.04 2.79 2.76 2iv5A23 ASN 173 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 2iv5A23 ASN 173 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 2iv5A23 ASN 174 H 0.09 0.13 0.11 -0.55 8.53 8.31 2iv5A23 ASN 174 HA 0.13 0.11 0.35 -0.75 4.76 4.60 2iv5A23 ASN 174 HB2 0.07 0.06 0.14 -0.04 2.88 3.11 2iv5A23 ASN 174 HB3 0.10 -0.07 0.16 -0.04 2.79 2.94 2iv5A23 ASN 174 HD21 0.05 0.01 0.00 -0.04 7.03 7.05 2iv5A23 ASN 174 HD22 0.03 0.05 -0.04 -0.04 7.74 7.75 2iv5A23 PHE 175 H 0.22 0.12 -0.07 -0.55 8.34 8.06 2iv5A23 PHE 175 HA 0.02 0.09 0.32 -0.75 4.62 4.30 2iv5A23 PHE 175 HB2 0.01 0.05 0.09 -0.04 3.15 3.26 2iv5A23 PHE 175 HB3 0.02 -0.05 0.04 -0.04 3.06 3.02 2iv5A23 PHE 175 HD2 0.01 -0.02 -0.04 -0.04 7.28 7.19 2iv5A23 PHE 175 HE2 0.01 0.03 -0.04 -0.04 7.38 7.34 2iv5A23 PHE 175 HZ 0.01 0.04 -0.03 -0.04 7.32 7.29 2iv5A23 VAL 176 H 0.14 0.11 -0.45 -0.55 8.24 7.49 2iv5A23 VAL 176 HA -0.38 0.06 0.50 -0.75 4.13 3.55 2iv5A23 VAL 176 HB 0.06 0.09 0.16 -0.04 2.12 2.38 2iv5A23 VAL 176 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.80 2iv5A23 VAL 176 HG23 0.11 0.01 0.02 -0.04 0.95 1.04 2iv5A23 HIS 177 H 0.10 0.81 0.15 -0.55 8.41 8.92 2iv5A23 HIS 177 HA -0.04 -0.04 0.37 -0.75 4.63 4.18 2iv5A23 HIS 177 HB2 -0.00 0.03 0.08 -0.04 3.26 3.33 2iv5A23 HIS 177 HB3 -0.01 0.04 0.07 -0.04 3.20 3.26 2iv5A23 HIS 177 HD2 -0.02 -0.08 0.16 -0.04 6.97 6.99 2iv5A23 HIS 177 HE1 -0.00 0.02 0.00 -0.04 7.75 7.72 2iv5A23 ASP 178 H -0.03 0.44 -0.71 -0.55 8.40 7.55 2iv5A23 ASP 178 HA -0.06 0.03 0.50 -0.75 4.63 4.35 2iv5A23 ASP 178 HB2 -0.03 -0.00 0.02 -0.04 2.71 2.66 2iv5A23 ASP 178 HB3 -0.12 0.13 0.06 -0.04 2.70 2.73 2iv5A23 CYS 179 H -0.23 0.39 0.13 -0.55 8.50 8.24 2iv5A23 CYS 179 HA -0.13 0.03 0.43 -0.75 4.58 4.16 2iv5A23 CYS 179 HB2 -0.46 0.05 0.25 -0.04 2.97 2.77 2iv5A23 CYS 179 HB3 -0.17 -0.01 0.05 -0.04 2.97 2.79 2iv5A23 VAL 180 H -0.05 0.80 -0.06 -0.55 8.24 8.38 2iv5A23 VAL 180 HA -0.01 0.03 0.34 -0.75 4.13 3.73 2iv5A23 VAL 180 HB 0.08 0.09 0.12 -0.04 2.12 2.38 2iv5A23 VAL 180 HG13 0.07 -0.02 -0.08 -0.04 0.97 0.90 2iv5A23 VAL 180 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.85 2iv5A23 ASN 181 H 0.03 0.42 -0.02 -0.55 8.53 8.42 2iv5A23 ASN 181 HA 0.03 -0.01 0.36 -0.75 4.76 4.39 2iv5A23 ASN 181 HB2 -0.03 0.12 0.19 -0.04 2.88 3.12 2iv5A23 ASN 181 HB3 -0.03 0.07 0.03 -0.04 2.79 2.83 2iv5A23 ASN 181 HD21 0.02 -0.02 0.05 -0.04 7.03 7.05 2iv5A23 ASN 181 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 2iv5A23 ILE 182 H -0.03 0.59 -0.34 -0.55 8.25 7.91 2iv5A23 ILE 182 HA -0.01 -0.05 0.38 -0.75 4.18 3.74 2iv5A23 ILE 182 HB -0.05 0.06 0.29 -0.04 1.89 2.14 2iv5A23 ILE 182 HG12 -0.02 -0.09 0.05 -0.04 1.49 1.38 2iv5A23 ILE 182 HG13 -0.04 -0.01 0.12 -0.04 1.21 1.24 2iv5A23 ILE 182 HG23 -0.02 -0.03 -0.05 -0.04 0.93 0.79 2iv5A23 ILE 182 HD13 -0.05 -0.09 -0.17 -0.04 0.88 0.54 2iv5A23 THR 183 H -0.01 0.65 -0.32 -0.55 8.28 8.05 2iv5A23 THR 183 HA 0.00 0.02 0.65 -0.75 4.39 4.31 2iv5A23 THR 183 HB -0.02 0.21 0.20 -0.04 4.32 4.67 2iv5A23 THR 183 HG23 0.00 -0.04 -0.05 -0.04 1.22 1.09 2iv5A23 ILE 184 H 0.03 0.47 0.11 -0.55 8.25 8.30 2iv5A23 ILE 184 HA 0.10 0.02 0.50 -0.75 4.18 4.05 2iv5A23 ILE 184 HB 0.05 0.02 0.07 -0.04 1.89 1.99 2iv5A23 ILE 184 HG12 -0.04 -0.02 0.02 -0.04 1.49 1.41 2iv5A23 ILE 184 HG13 -0.00 -0.04 0.12 -0.04 1.21 1.24 2iv5A23 ILE 184 HG23 0.14 0.01 -0.07 -0.04 0.93 0.98 2iv5A23 ILE 184 HD13 -0.08 -0.00 -0.01 -0.04 0.88 0.75 2iv5A23 LYS 185 H 0.03 0.60 -0.32 -0.55 8.42 8.17 2iv5A23 LYS 185 HA -0.01 -0.05 0.29 -0.75 4.32 3.79 2iv5A23 LYS 185 HB2 -0.00 0.07 0.13 -0.04 1.87 2.02 2iv5A23 LYS 185 HB3 -0.00 0.04 0.09 -0.04 1.79 1.88 2iv5A23 LYS 185 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 2iv5A23 LYS 185 HG3 -0.03 -0.03 -0.11 -0.04 1.46 1.25 2iv5A23 LYS 185 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 2iv5A23 LYS 185 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2iv5A23 LYS 185 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.92 2iv5A23 LYS 185 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2iv5A23 GLN 186 H 0.01 0.27 -0.24 -0.55 8.47 7.96 2iv5A23 GLN 186 HA -0.01 0.03 0.27 -0.75 4.36 3.88 2iv5A23 GLN 186 HB2 0.02 0.12 0.10 -0.04 2.15 2.36 2iv5A23 GLN 186 HB3 0.02 0.02 -0.08 -0.04 2.02 1.94 2iv5A23 GLN 186 HG2 -0.00 -0.04 0.05 -0.04 2.40 2.37 2iv5A23 GLN 186 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 2iv5A23 GLN 186 HE21 0.00 -0.05 0.01 -0.04 6.97 6.89 2iv5A23 GLN 186 HE22 -0.00 0.06 0.01 -0.04 7.69 7.72 2iv5A23 HIS 187 H 0.12 0.16 -0.27 -0.55 8.41 7.87 2iv5A23 HIS 187 HA -0.00 -0.02 0.31 -0.75 4.63 4.17 2iv5A23 HIS 187 HB2 -0.00 -0.07 0.10 -0.04 3.26 3.25 2iv5A23 HIS 187 HB3 -0.00 0.05 0.23 -0.04 3.20 3.43 2iv5A23 HIS 187 HD2 -0.00 -0.04 -0.18 -0.04 6.97 6.71 2iv5A23 HIS 187 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.65 2iv5A23 THR 188 H -0.74 0.41 -0.05 -0.55 8.28 7.35 2iv5A23 THR 188 HA -0.63 -0.06 0.41 -0.75 4.39 3.37 2iv5A23 THR 188 HB -0.30 0.16 0.14 -0.04 4.32 4.29 2iv5A23 THR 188 HG23 -0.12 -0.03 -0.10 -0.04 1.22 0.93 2iv5A23 VAL 189 H -0.13 0.52 -0.47 -0.55 8.24 7.61 2iv5A23 VAL 189 HA -0.07 -0.07 0.75 -0.75 4.13 3.99 2iv5A23 VAL 189 HB -0.04 0.07 0.13 -0.04 2.12 2.25 2iv5A23 VAL 189 HG13 -0.03 -0.04 0.05 -0.04 0.97 0.92 2iv5A23 VAL 189 HG23 -0.06 0.05 -0.10 -0.04 0.95 0.80 2iv5A23 THR 190 H -0.07 0.33 -0.50 -0.55 8.28 7.48 2iv5A23 THR 190 HA -0.00 0.02 0.37 -0.75 4.39 4.03 2iv5A23 THR 190 HB 0.00 -0.06 0.04 -0.04 4.32 4.27 2iv5A23 THR 190 HG23 0.04 -0.03 0.12 -0.04 1.22 1.31 2iv5A23 THR 191 H -0.02 -0.03 -0.05 -0.55 8.28 7.63 2iv5A23 THR 191 HA -0.01 0.29 0.48 -0.75 4.39 4.40 2iv5A23 THR 191 HB -0.00 -0.02 0.11 -0.04 4.32 4.37 2iv5A23 THR 191 HG23 -0.00 0.00 -0.22 -0.04 1.22 0.96 2iv5A23 THR 192 H -0.02 0.06 -0.13 -0.55 8.28 7.64 2iv5A23 THR 192 HA -0.01 0.05 0.40 -0.75 4.39 4.07 2iv5A23 THR 192 HB -0.03 -0.04 0.10 -0.04 4.32 4.32 2iv5A23 THR 192 HG23 -0.02 -0.00 0.04 -0.04 1.22 1.19 2iv5A23 THR 193 H -0.02 0.10 -0.08 -0.55 8.28 7.74 2iv5A23 THR 193 HA -0.01 -0.01 0.48 -0.75 4.39 4.10 2iv5A23 THR 193 HB -0.01 0.03 -0.04 -0.04 4.32 4.26 2iv5A23 THR 193 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.15 2iv5A23 LYS 194 H -0.01 0.08 0.15 -0.55 8.42 8.09 2iv5A23 LYS 194 HA -0.01 -0.04 0.37 -0.75 4.32 3.89 2iv5A23 LYS 194 HB2 -0.01 0.03 -0.22 -0.04 1.87 1.63 2iv5A23 LYS 194 HB3 -0.00 0.01 0.11 -0.04 1.79 1.86 2iv5A23 LYS 194 HG2 -0.00 0.00 0.09 -0.04 1.46 1.50 2iv5A23 LYS 194 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.40 2iv5A23 LYS 194 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 2iv5A23 LYS 194 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 2iv5A23 LYS 194 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2iv5A23 LYS 194 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2iv5A23 GLY 195 H -0.01 0.08 -0.10 -0.55 8.43 7.86 2iv5A23 GLY 195 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.63 2iv5A23 GLY 195 HA3 -0.01 0.25 0.10 -0.51 4.01 3.84