============================================================================= 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 13.286 2.726 -3.433 -99.200 -91.000 HIS 5 0.900 9.951 -0.717 6.755 -99.200 -91.000 HIS 15 0.900 -3.338 -5.622 0.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv5A29 ASN 173 H 0.06 0.10 0.13 -0.55 8.53 8.27 2iv5A29 ASN 173 HA 0.05 0.02 0.21 -0.75 4.76 4.29 2iv5A29 ASN 173 HB2 0.02 0.03 0.09 -0.04 2.88 2.98 2iv5A29 ASN 173 HB3 0.00 0.01 -0.04 -0.04 2.79 2.72 2iv5A29 ASN 173 HD21 0.02 -0.01 0.05 -0.04 7.03 7.05 2iv5A29 ASN 173 HD22 -0.00 0.04 0.02 -0.04 7.74 7.76 2iv5A29 ASN 174 H 0.07 0.15 0.11 -0.55 8.53 8.31 2iv5A29 ASN 174 HA 0.12 0.09 0.36 -0.75 4.76 4.58 2iv5A29 ASN 174 HB2 0.07 0.06 0.15 -0.04 2.88 3.12 2iv5A29 ASN 174 HB3 0.10 -0.05 0.15 -0.04 2.79 2.94 2iv5A29 ASN 174 HD21 0.06 0.01 0.02 -0.04 7.03 7.08 2iv5A29 ASN 174 HD22 0.05 0.05 -0.02 -0.04 7.74 7.78 2iv5A29 PHE 175 H 0.22 0.12 -0.14 -0.55 8.34 7.98 2iv5A29 PHE 175 HA 0.03 0.08 0.32 -0.75 4.62 4.29 2iv5A29 PHE 175 HB2 0.02 0.04 0.08 -0.04 3.15 3.24 2iv5A29 PHE 175 HB3 0.02 -0.04 0.02 -0.04 3.06 3.02 2iv5A29 PHE 175 HD2 0.01 -0.02 -0.04 -0.04 7.28 7.20 2iv5A29 PHE 175 HE2 0.01 0.03 -0.04 -0.04 7.38 7.33 2iv5A29 PHE 175 HZ 0.01 0.04 -0.04 -0.04 7.32 7.29 2iv5A29 VAL 176 H 0.09 0.19 -0.39 -0.55 8.24 7.58 2iv5A29 VAL 176 HA -0.40 0.05 0.47 -0.75 4.13 3.49 2iv5A29 VAL 176 HB 0.02 0.17 0.19 -0.04 2.12 2.46 2iv5A29 VAL 176 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.78 2iv5A29 VAL 176 HG23 0.04 0.00 0.02 -0.04 0.95 0.98 2iv5A29 HIS 177 H 0.08 0.52 0.04 -0.55 8.41 8.50 2iv5A29 HIS 177 HA -0.04 -0.02 0.38 -0.75 4.63 4.20 2iv5A29 HIS 177 HB2 -0.01 -0.04 0.14 -0.04 3.26 3.31 2iv5A29 HIS 177 HB3 -0.02 0.05 0.09 -0.04 3.20 3.28 2iv5A29 HIS 177 HD2 -0.02 -0.04 0.11 -0.04 6.97 6.97 2iv5A29 HIS 177 HE1 -0.00 0.02 -0.00 -0.04 7.75 7.72 2iv5A29 ASP 178 H -0.01 0.49 -0.30 -0.55 8.40 8.03 2iv5A29 ASP 178 HA -0.08 0.02 0.43 -0.75 4.63 4.25 2iv5A29 ASP 178 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.69 2iv5A29 ASP 178 HB3 -0.09 0.12 0.02 -0.04 2.70 2.71 2iv5A29 CYS 179 H -0.23 0.35 -0.11 -0.55 8.50 7.95 2iv5A29 CYS 179 HA -0.15 0.02 0.43 -0.75 4.58 4.12 2iv5A29 CYS 179 HB2 -0.56 0.06 0.24 -0.04 2.97 2.67 2iv5A29 CYS 179 HB3 -0.21 -0.01 0.06 -0.04 2.97 2.77 2iv5A29 VAL 180 H -0.06 0.89 -0.02 -0.55 8.24 8.51 2iv5A29 VAL 180 HA -0.01 0.01 0.35 -0.75 4.13 3.72 2iv5A29 VAL 180 HB 0.06 0.20 0.22 -0.04 2.12 2.56 2iv5A29 VAL 180 HG13 0.04 -0.04 -0.07 -0.04 0.97 0.87 2iv5A29 VAL 180 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.90 2iv5A29 ASN 181 H -0.03 0.42 0.01 -0.55 8.53 8.38 2iv5A29 ASN 181 HA -0.03 -0.01 0.34 -0.75 4.76 4.31 2iv5A29 ASN 181 HB2 -0.08 0.07 0.16 -0.04 2.88 2.99 2iv5A29 ASN 181 HB3 -0.06 0.08 0.02 -0.04 2.79 2.79 2iv5A29 ASN 181 HD21 -0.05 -0.02 0.04 -0.04 7.03 6.96 2iv5A29 ASN 181 HD22 -0.05 0.01 -0.00 -0.04 7.74 7.66 2iv5A29 ILE 182 H -0.05 0.54 -0.33 -0.55 8.25 7.86 2iv5A29 ILE 182 HA -0.03 -0.04 0.38 -0.75 4.18 3.74 2iv5A29 ILE 182 HB -0.06 0.07 0.31 -0.04 1.89 2.17 2iv5A29 ILE 182 HG12 -0.04 0.05 0.12 -0.04 1.49 1.57 2iv5A29 ILE 182 HG13 -0.04 -0.11 -0.04 -0.04 1.21 0.98 2iv5A29 ILE 182 HG23 -0.03 -0.03 -0.07 -0.04 0.93 0.76 2iv5A29 ILE 182 HD13 -0.02 -0.03 0.04 -0.04 0.88 0.83 2iv5A29 THR 183 H -0.03 0.68 -0.27 -0.55 8.28 8.11 2iv5A29 THR 183 HA -0.00 0.02 0.67 -0.75 4.39 4.33 2iv5A29 THR 183 HB -0.02 0.21 0.16 -0.04 4.32 4.63 2iv5A29 THR 183 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 2iv5A29 ILE 184 H 0.00 0.62 0.15 -0.55 8.25 8.47 2iv5A29 ILE 184 HA 0.11 -0.03 0.48 -0.75 4.18 3.99 2iv5A29 ILE 184 HB 0.03 0.05 0.04 -0.04 1.89 1.96 2iv5A29 ILE 184 HG12 -0.08 -0.18 0.14 -0.04 1.49 1.33 2iv5A29 ILE 184 HG13 0.21 0.02 0.03 -0.04 1.21 1.42 2iv5A29 ILE 184 HG23 -0.05 0.06 -0.06 -0.04 0.93 0.84 2iv5A29 ILE 184 HD13 -0.09 0.00 0.00 -0.04 0.88 0.76 2iv5A29 LYS 185 H -0.01 0.48 -0.50 -0.55 8.42 7.83 2iv5A29 LYS 185 HA -0.03 -0.04 0.26 -0.75 4.32 3.75 2iv5A29 LYS 185 HB2 -0.02 0.08 0.12 -0.04 1.87 2.02 2iv5A29 LYS 185 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.81 2iv5A29 LYS 185 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2iv5A29 LYS 185 HG3 -0.02 -0.02 -0.07 -0.04 1.46 1.31 2iv5A29 LYS 185 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 2iv5A29 LYS 185 HD3 -0.03 0.00 -0.05 -0.04 1.68 1.56 2iv5A29 LYS 185 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2iv5A29 LYS 185 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2iv5A29 GLN 186 H 0.01 0.22 -0.22 -0.55 8.47 7.93 2iv5A29 GLN 186 HA 0.01 0.10 0.34 -0.75 4.36 4.05 2iv5A29 GLN 186 HB2 0.03 0.05 0.12 -0.04 2.15 2.31 2iv5A29 GLN 186 HB3 0.03 0.01 -0.06 -0.04 2.02 1.96 2iv5A29 GLN 186 HG2 0.01 -0.03 0.02 -0.04 2.40 2.35 2iv5A29 GLN 186 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 2iv5A29 GLN 186 HE21 0.01 0.05 0.01 -0.04 6.97 6.99 2iv5A29 GLN 186 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 2iv5A29 HIS 187 H 0.11 0.16 -0.12 -0.55 8.41 8.02 2iv5A29 HIS 187 HA -0.00 0.00 0.28 -0.75 4.63 4.15 2iv5A29 HIS 187 HB2 -0.01 -0.01 0.11 -0.04 3.26 3.32 2iv5A29 HIS 187 HB3 -0.01 0.01 0.22 -0.04 3.20 3.38 2iv5A29 HIS 187 HD2 -0.00 -0.01 -0.35 -0.04 6.97 6.56 2iv5A29 HIS 187 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 2iv5A29 THR 188 H -0.41 0.31 0.05 -0.55 8.28 7.67 2iv5A29 THR 188 HA -0.42 -0.08 0.39 -0.75 4.39 3.53 2iv5A29 THR 188 HB -0.22 0.19 0.03 -0.04 4.32 4.28 2iv5A29 THR 188 HG23 -0.10 -0.02 -0.13 -0.04 1.22 0.93 2iv5A29 VAL 189 H -0.05 0.39 -0.83 -0.55 8.24 7.21 2iv5A29 VAL 189 HA -0.02 -0.11 0.69 -0.75 4.13 3.93 2iv5A29 VAL 189 HB -0.01 0.11 0.25 -0.04 2.12 2.43 2iv5A29 VAL 189 HG13 -0.01 -0.05 0.03 -0.04 0.97 0.90 2iv5A29 VAL 189 HG23 -0.03 -0.11 -0.04 -0.04 0.95 0.72 2iv5A29 THR 190 H 0.01 0.17 -0.41 -0.55 8.28 7.51 2iv5A29 THR 190 HA 0.03 0.07 0.61 -0.75 4.39 4.35 2iv5A29 THR 190 HB 0.05 -0.11 0.02 -0.04 4.32 4.24 2iv5A29 THR 190 HG23 0.13 -0.06 0.04 -0.04 1.22 1.29 2iv5A29 THR 191 H 0.01 -0.11 0.16 -0.55 8.28 7.79 2iv5A29 THR 191 HA 0.01 0.30 0.81 -0.75 4.39 4.76 2iv5A29 THR 191 HB 0.01 -0.09 0.03 -0.04 4.32 4.23 2iv5A29 THR 191 HG23 0.00 0.00 -0.12 -0.04 1.22 1.06 2iv5A29 THR 192 H 0.00 -0.02 0.20 -0.55 8.28 7.92 2iv5A29 THR 192 HA -0.00 0.01 0.36 -0.75 4.39 4.00 2iv5A29 THR 192 HB -0.02 0.06 0.06 -0.04 4.32 4.38 2iv5A29 THR 192 HG23 -0.01 -0.02 0.09 -0.04 1.22 1.24 2iv5A29 THR 193 H -0.01 -0.03 -0.77 -0.55 8.28 6.92 2iv5A29 THR 193 HA -0.01 0.04 0.86 -0.75 4.39 4.53 2iv5A29 THR 193 HB -0.01 -0.04 -0.01 -0.04 4.32 4.21 2iv5A29 THR 193 HG23 -0.00 0.01 -0.21 -0.04 1.22 0.97 2iv5A29 LYS 194 H -0.00 0.02 0.14 -0.55 8.42 8.02 2iv5A29 LYS 194 HA -0.00 -0.02 0.31 -0.75 4.32 3.86 2iv5A29 LYS 194 HB2 -0.00 -0.04 -0.13 -0.04 1.87 1.66 2iv5A29 LYS 194 HB3 -0.00 0.13 0.00 -0.04 1.79 1.88 2iv5A29 LYS 194 HG2 -0.00 -0.01 0.14 -0.04 1.46 1.54 2iv5A29 LYS 194 HG3 -0.00 0.00 0.06 -0.04 1.46 1.48 2iv5A29 LYS 194 HD2 0.00 0.06 0.05 -0.04 1.69 1.75 2iv5A29 LYS 194 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.69 2iv5A29 LYS 194 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2iv5A29 LYS 194 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 2iv5A29 GLY 195 H -0.00 0.04 0.08 -0.55 8.43 8.01 2iv5A29 GLY 195 HA2 0.00 0.12 0.20 -0.51 4.01 3.82 2iv5A29 GLY 195 HA3 0.00 -0.03 0.21 -0.51 4.01 3.68