============================================================================= 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 13.780 2.701 -3.084 -99.200 -91.000 HIS 5 0.900 9.239 -0.594 6.828 -99.200 -91.000 HIS 15 0.900 -3.012 -5.869 0.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv5A13 ASN 173 H 0.08 0.10 0.12 -0.55 8.53 8.28 2iv5A13 ASN 173 HA 0.07 0.03 0.21 -0.75 4.76 4.32 2iv5A13 ASN 173 HB2 0.05 0.02 0.09 -0.04 2.88 3.00 2iv5A13 ASN 173 HB3 0.07 0.01 -0.03 -0.04 2.79 2.80 2iv5A13 ASN 173 HD21 0.03 -0.00 0.04 -0.04 7.03 7.06 2iv5A13 ASN 173 HD22 0.02 0.04 0.02 -0.04 7.74 7.78 2iv5A13 ASN 174 H 0.09 0.13 0.12 -0.55 8.53 8.33 2iv5A13 ASN 174 HA 0.12 0.14 0.42 -0.75 4.76 4.68 2iv5A13 ASN 174 HB2 0.09 -0.07 0.17 -0.04 2.88 3.03 2iv5A13 ASN 174 HB3 0.05 0.09 0.04 -0.04 2.79 2.94 2iv5A13 ASN 174 HD21 0.06 -0.01 0.09 -0.04 7.03 7.12 2iv5A13 ASN 174 HD22 0.04 0.07 0.06 -0.04 7.74 7.87 2iv5A13 PHE 175 H 0.22 0.13 0.02 -0.55 8.34 8.16 2iv5A13 PHE 175 HA 0.02 0.10 0.32 -0.75 4.62 4.31 2iv5A13 PHE 175 HB2 0.01 0.05 0.10 -0.04 3.15 3.28 2iv5A13 PHE 175 HB3 0.02 -0.05 0.05 -0.04 3.06 3.04 2iv5A13 PHE 175 HD2 0.01 -0.02 -0.11 -0.04 7.28 7.12 2iv5A13 PHE 175 HE2 0.01 0.03 -0.04 -0.04 7.38 7.33 2iv5A13 PHE 175 HZ 0.01 0.04 -0.03 -0.04 7.32 7.29 2iv5A13 VAL 176 H 0.19 0.05 -0.79 -0.55 8.24 7.15 2iv5A13 VAL 176 HA -0.18 0.08 0.54 -0.75 4.13 3.82 2iv5A13 VAL 176 HB 0.10 0.09 0.09 -0.04 2.12 2.36 2iv5A13 VAL 176 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.82 2iv5A13 VAL 176 HG23 0.19 0.01 -0.01 -0.04 0.95 1.09 2iv5A13 HIS 177 H 0.12 0.66 0.17 -0.55 8.41 8.81 2iv5A13 HIS 177 HA -0.02 -0.03 0.39 -0.75 4.63 4.21 2iv5A13 HIS 177 HB2 0.00 0.06 0.21 -0.04 3.26 3.50 2iv5A13 HIS 177 HB3 -0.01 0.04 0.10 -0.04 3.20 3.29 2iv5A13 HIS 177 HD2 -0.02 -0.07 0.14 -0.04 6.97 6.97 2iv5A13 HIS 177 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2iv5A13 ASP 178 H -0.02 0.32 -0.68 -0.55 8.40 7.47 2iv5A13 ASP 178 HA -0.02 0.06 0.49 -0.75 4.63 4.42 2iv5A13 ASP 178 HB2 -0.07 -0.02 0.03 -0.04 2.71 2.61 2iv5A13 ASP 178 HB3 -0.18 0.12 0.02 -0.04 2.70 2.61 2iv5A13 CYS 179 H -0.23 0.29 0.03 -0.55 8.50 8.05 2iv5A13 CYS 179 HA -0.14 0.04 0.43 -0.75 4.58 4.15 2iv5A13 CYS 179 HB2 -0.41 0.06 0.26 -0.04 2.97 2.84 2iv5A13 CYS 179 HB3 -0.13 -0.01 0.05 -0.04 2.97 2.84 2iv5A13 VAL 180 H -0.05 0.92 -0.05 -0.55 8.24 8.51 2iv5A13 VAL 180 HA -0.02 0.02 0.33 -0.75 4.13 3.71 2iv5A13 VAL 180 HB -0.03 0.11 0.12 -0.04 2.12 2.28 2iv5A13 VAL 180 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.80 2iv5A13 VAL 180 HG23 -0.06 -0.02 -0.03 -0.04 0.95 0.80 2iv5A13 ASN 181 H 0.03 0.43 -0.03 -0.55 8.53 8.42 2iv5A13 ASN 181 HA 0.00 -0.01 0.34 -0.75 4.76 4.33 2iv5A13 ASN 181 HB2 0.06 0.12 0.18 -0.04 2.88 3.19 2iv5A13 ASN 181 HB3 0.00 0.08 0.02 -0.04 2.79 2.84 2iv5A13 ASN 181 HD21 0.00 0.00 -0.01 -0.04 7.03 6.98 2iv5A13 ASN 181 HD22 0.03 0.02 0.02 -0.04 7.74 7.77 2iv5A13 ILE 182 H -0.02 0.56 -0.35 -0.55 8.25 7.89 2iv5A13 ILE 182 HA -0.02 -0.04 0.37 -0.75 4.18 3.74 2iv5A13 ILE 182 HB -0.06 0.05 0.28 -0.04 1.89 2.12 2iv5A13 ILE 182 HG12 -0.03 -0.09 0.05 -0.04 1.49 1.38 2iv5A13 ILE 182 HG13 -0.04 -0.01 0.11 -0.04 1.21 1.24 2iv5A13 ILE 182 HG23 -0.03 -0.03 -0.06 -0.04 0.93 0.76 2iv5A13 ILE 182 HD13 -0.08 -0.09 -0.17 -0.04 0.88 0.49 2iv5A13 THR 183 H -0.01 0.64 -0.35 -0.55 8.28 8.01 2iv5A13 THR 183 HA 0.00 0.04 0.72 -0.75 4.39 4.40 2iv5A13 THR 183 HB -0.01 0.23 0.18 -0.04 4.32 4.67 2iv5A13 THR 183 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.09 2iv5A13 ILE 184 H 0.01 0.58 0.17 -0.55 8.25 8.46 2iv5A13 ILE 184 HA 0.09 -0.02 0.49 -0.75 4.18 3.99 2iv5A13 ILE 184 HB 0.02 0.04 0.03 -0.04 1.89 1.94 2iv5A13 ILE 184 HG12 -0.22 0.01 0.05 -0.04 1.49 1.29 2iv5A13 ILE 184 HG13 -0.09 -0.13 0.14 -0.04 1.21 1.09 2iv5A13 ILE 184 HG23 -0.04 0.07 -0.05 -0.04 0.93 0.86 2iv5A13 ILE 184 HD13 0.12 0.01 -0.01 -0.04 0.88 0.95 2iv5A13 LYS 185 H -0.00 0.45 -0.54 -0.55 8.42 7.78 2iv5A13 LYS 185 HA -0.02 -0.03 0.26 -0.75 4.32 3.77 2iv5A13 LYS 185 HB2 -0.01 0.12 0.10 -0.04 1.87 2.03 2iv5A13 LYS 185 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.78 2iv5A13 LYS 185 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.37 2iv5A13 LYS 185 HG3 -0.01 -0.03 -0.08 -0.04 1.46 1.30 2iv5A13 LYS 185 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.61 2iv5A13 LYS 185 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 2iv5A13 LYS 185 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2iv5A13 LYS 185 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2iv5A13 GLN 186 H 0.02 0.21 -0.22 -0.55 8.47 7.94 2iv5A13 GLN 186 HA 0.01 0.09 0.37 -0.75 4.36 4.08 2iv5A13 GLN 186 HB2 0.03 0.05 0.13 -0.04 2.15 2.31 2iv5A13 GLN 186 HB3 0.04 0.02 -0.05 -0.04 2.02 1.99 2iv5A13 GLN 186 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 2iv5A13 GLN 186 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 2iv5A13 GLN 186 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.88 2iv5A13 GLN 186 HE22 0.01 -0.01 0.04 -0.04 7.69 7.68 2iv5A13 HIS 187 H 0.12 0.16 -0.08 -0.55 8.41 8.06 2iv5A13 HIS 187 HA -0.00 0.01 0.30 -0.75 4.63 4.18 2iv5A13 HIS 187 HB2 -0.01 0.00 0.11 -0.04 3.26 3.33 2iv5A13 HIS 187 HB3 -0.01 -0.01 0.21 -0.04 3.20 3.35 2iv5A13 HIS 187 HD2 -0.00 -0.02 -0.28 -0.04 6.97 6.62 2iv5A13 HIS 187 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 2iv5A13 THR 188 H -0.32 0.34 0.04 -0.55 8.28 7.79 2iv5A13 THR 188 HA -0.40 -0.07 0.39 -0.75 4.39 3.55 2iv5A13 THR 188 HB -0.18 0.25 0.02 -0.04 4.32 4.36 2iv5A13 THR 188 HG23 -0.09 -0.01 -0.16 -0.04 1.22 0.92 2iv5A13 VAL 189 H -0.04 0.38 -0.80 -0.55 8.24 7.23 2iv5A13 VAL 189 HA -0.02 -0.08 0.72 -0.75 4.13 3.99 2iv5A13 VAL 189 HB -0.00 0.15 0.30 -0.04 2.12 2.53 2iv5A13 VAL 189 HG13 -0.00 -0.11 0.08 -0.04 0.97 0.90 2iv5A13 VAL 189 HG23 -0.02 -0.09 -0.01 -0.04 0.95 0.78 2iv5A13 THR 190 H 0.02 0.29 -0.47 -0.55 8.28 7.57 2iv5A13 THR 190 HA 0.05 0.04 0.42 -0.75 4.39 4.14 2iv5A13 THR 190 HB 0.04 -0.05 0.08 -0.04 4.32 4.35 2iv5A13 THR 190 HG23 0.14 -0.03 0.09 -0.04 1.22 1.38 2iv5A13 THR 191 H 0.01 0.06 0.08 -0.55 8.28 7.88 2iv5A13 THR 191 HA 0.01 0.18 0.77 -0.75 4.39 4.59 2iv5A13 THR 191 HB 0.01 -0.04 -0.03 -0.04 4.32 4.22 2iv5A13 THR 191 HG23 0.01 0.01 0.00 -0.04 1.22 1.19 2iv5A13 THR 192 H 0.00 0.05 -0.03 -0.55 8.28 7.76 2iv5A13 THR 192 HA -0.00 0.10 0.44 -0.75 4.39 4.17 2iv5A13 THR 192 HB -0.01 0.04 0.20 -0.04 4.32 4.51 2iv5A13 THR 192 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.03 2iv5A13 THR 193 H -0.00 -0.00 -0.24 -0.55 8.28 7.49 2iv5A13 THR 193 HA -0.00 0.19 0.74 -0.75 4.39 4.56 2iv5A13 THR 193 HB -0.01 -0.03 0.03 -0.04 4.32 4.27 2iv5A13 THR 193 HG23 -0.00 -0.01 -0.29 -0.04 1.22 0.87 2iv5A13 LYS 194 H 0.00 0.01 -0.16 -0.55 8.42 7.72 2iv5A13 LYS 194 HA 0.00 -0.03 0.38 -0.75 4.32 3.91 2iv5A13 LYS 194 HB2 0.00 0.13 -0.34 -0.04 1.87 1.62 2iv5A13 LYS 194 HB3 0.00 0.09 0.10 -0.04 1.79 1.94 2iv5A13 LYS 194 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 2iv5A13 LYS 194 HG3 0.00 -0.04 0.07 -0.04 1.46 1.45 2iv5A13 LYS 194 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2iv5A13 LYS 194 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 2iv5A13 LYS 194 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 2iv5A13 LYS 194 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2iv5A13 GLY 195 H 0.00 0.05 0.00 -0.55 8.43 7.94 2iv5A13 GLY 195 HA2 0.00 0.02 0.17 -0.51 4.01 3.69 2iv5A13 GLY 195 HA3 0.00 0.08 0.09 -0.51 4.01 3.67