============================================================================= 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 16.395 -1.327 -0.790 -99.200 -91.000 HIS 5 0.900 8.899 -0.725 6.413 -99.200 -91.000 HIS 15 0.900 -3.873 -4.580 0.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv5A2 ASN 173 H -0.64 0.08 0.13 -0.55 8.53 7.56 2iv5A2 ASN 173 HA -0.30 0.03 0.21 -0.75 4.76 3.95 2iv5A2 ASN 173 HB2 -0.12 0.01 0.09 -0.04 2.88 2.82 2iv5A2 ASN 173 HB3 -0.14 0.01 -0.05 -0.04 2.79 2.57 2iv5A2 ASN 173 HD21 -0.03 -0.01 0.04 -0.04 7.03 6.98 2iv5A2 ASN 173 HD22 -0.04 0.04 0.02 -0.04 7.74 7.72 2iv5A2 ASN 174 H -0.41 0.10 0.12 -0.55 8.53 7.79 2iv5A2 ASN 174 HA -0.07 0.19 0.53 -0.75 4.76 4.66 2iv5A2 ASN 174 HB2 0.03 -0.10 0.20 -0.04 2.88 2.97 2iv5A2 ASN 174 HB3 -0.00 0.09 0.04 -0.04 2.79 2.88 2iv5A2 ASN 174 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 2iv5A2 ASN 174 HD22 0.00 0.06 0.00 -0.04 7.74 7.76 2iv5A2 PHE 175 H -0.05 0.13 0.09 -0.55 8.34 7.97 2iv5A2 PHE 175 HA 0.02 0.11 0.33 -0.75 4.62 4.32 2iv5A2 PHE 175 HB2 0.02 0.08 -0.01 -0.04 3.15 3.20 2iv5A2 PHE 175 HB3 0.01 0.06 0.12 -0.04 3.06 3.21 2iv5A2 PHE 175 HD2 0.02 0.05 -0.05 -0.04 7.28 7.26 2iv5A2 PHE 175 HE2 0.01 0.05 0.01 -0.04 7.38 7.41 2iv5A2 PHE 175 HZ 0.01 0.06 0.02 -0.04 7.32 7.37 2iv5A2 VAL 176 H -0.80 0.02 -0.79 -0.55 8.24 6.12 2iv5A2 VAL 176 HA 0.09 0.09 0.50 -0.75 4.13 4.06 2iv5A2 VAL 176 HB -0.36 0.02 -0.02 -0.04 2.12 1.72 2iv5A2 VAL 176 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.77 2iv5A2 VAL 176 HG23 0.19 0.01 -0.03 -0.04 0.95 1.08 2iv5A2 HIS 177 H -0.07 0.45 0.00 -0.55 8.41 8.24 2iv5A2 HIS 177 HA -0.05 -0.03 0.39 -0.75 4.63 4.19 2iv5A2 HIS 177 HB2 -0.11 0.17 0.29 -0.04 3.26 3.57 2iv5A2 HIS 177 HB3 -0.07 0.04 0.16 -0.04 3.20 3.28 2iv5A2 HIS 177 HD2 -0.05 -0.02 0.02 -0.04 6.97 6.88 2iv5A2 HIS 177 HE1 -0.02 0.01 0.03 -0.04 7.75 7.73 2iv5A2 ASP 178 H 0.04 0.31 -0.73 -0.55 8.40 7.47 2iv5A2 ASP 178 HA -0.02 0.05 0.46 -0.75 4.63 4.37 2iv5A2 ASP 178 HB2 0.02 -0.03 0.02 -0.04 2.71 2.68 2iv5A2 ASP 178 HB3 0.05 0.13 0.04 -0.04 2.70 2.88 2iv5A2 CYS 179 H 0.06 0.32 0.05 -0.55 8.50 8.39 2iv5A2 CYS 179 HA 0.04 0.04 0.42 -0.75 4.58 4.33 2iv5A2 CYS 179 HB2 0.08 0.05 0.25 -0.04 2.97 3.31 2iv5A2 CYS 179 HB3 0.06 -0.01 0.04 -0.04 2.97 3.01 2iv5A2 VAL 180 H 0.06 0.83 -0.08 -0.55 8.24 8.50 2iv5A2 VAL 180 HA 0.04 0.03 0.33 -0.75 4.13 3.78 2iv5A2 VAL 180 HB 0.10 0.10 0.13 -0.04 2.12 2.40 2iv5A2 VAL 180 HG13 0.07 -0.02 -0.07 -0.04 0.97 0.91 2iv5A2 VAL 180 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.88 2iv5A2 ASN 181 H 0.10 0.45 -0.01 -0.55 8.53 8.52 2iv5A2 ASN 181 HA 0.05 -0.01 0.35 -0.75 4.76 4.40 2iv5A2 ASN 181 HB2 0.04 0.12 0.19 -0.04 2.88 3.18 2iv5A2 ASN 181 HB3 0.01 0.07 0.04 -0.04 2.79 2.87 2iv5A2 ASN 181 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 2iv5A2 ASN 181 HD22 0.01 -0.00 0.01 -0.04 7.74 7.71 2iv5A2 ILE 182 H 0.03 0.58 -0.31 -0.55 8.25 8.01 2iv5A2 ILE 182 HA 0.02 -0.04 0.38 -0.75 4.18 3.78 2iv5A2 ILE 182 HB 0.03 0.05 0.26 -0.04 1.89 2.19 2iv5A2 ILE 182 HG12 0.01 -0.03 0.12 -0.04 1.49 1.56 2iv5A2 ILE 182 HG13 0.02 -0.11 -0.09 -0.04 1.21 0.99 2iv5A2 ILE 182 HG23 0.02 -0.03 -0.04 -0.04 0.93 0.84 2iv5A2 ILE 182 HD13 0.01 -0.03 0.03 -0.04 0.88 0.85 2iv5A2 THR 183 H 0.04 0.63 -0.40 -0.55 8.28 8.00 2iv5A2 THR 183 HA 0.03 0.04 0.75 -0.75 4.39 4.46 2iv5A2 THR 183 HB 0.04 0.22 0.17 -0.04 4.32 4.70 2iv5A2 THR 183 HG23 0.05 -0.03 -0.05 -0.04 1.22 1.15 2iv5A2 ILE 184 H 0.06 0.56 0.20 -0.55 8.25 8.52 2iv5A2 ILE 184 HA 0.19 -0.00 0.53 -0.75 4.18 4.15 2iv5A2 ILE 184 HB 0.08 0.04 0.04 -0.04 1.89 2.00 2iv5A2 ILE 184 HG12 -0.08 -0.07 0.08 -0.04 1.49 1.37 2iv5A2 ILE 184 HG13 0.20 -0.00 0.08 -0.04 1.21 1.44 2iv5A2 ILE 184 HG23 0.02 0.06 -0.03 -0.04 0.93 0.95 2iv5A2 ILE 184 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.82 2iv5A2 LYS 185 H 0.04 0.46 -0.48 -0.55 8.42 7.89 2iv5A2 LYS 185 HA 0.02 -0.02 0.30 -0.75 4.32 3.87 2iv5A2 LYS 185 HB2 0.02 0.12 0.11 -0.04 1.87 2.08 2iv5A2 LYS 185 HB3 0.03 -0.03 0.08 -0.04 1.79 1.83 2iv5A2 LYS 185 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 2iv5A2 LYS 185 HG3 0.02 -0.02 -0.09 -0.04 1.46 1.32 2iv5A2 LYS 185 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 2iv5A2 LYS 185 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 2iv5A2 LYS 185 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 2iv5A2 LYS 185 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 2iv5A2 GLN 186 H 0.04 0.23 -0.18 -0.55 8.47 8.02 2iv5A2 GLN 186 HA 0.03 0.09 0.44 -0.75 4.36 4.17 2iv5A2 GLN 186 HB2 0.03 0.04 0.09 -0.04 2.15 2.27 2iv5A2 GLN 186 HB3 0.03 0.05 -0.10 -0.04 2.02 1.95 2iv5A2 GLN 186 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.33 2iv5A2 GLN 186 HG3 0.02 -0.00 0.01 -0.04 2.39 2.37 2iv5A2 GLN 186 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.86 2iv5A2 GLN 186 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 2iv5A2 HIS 187 H 0.13 0.17 -0.24 -0.55 8.41 7.93 2iv5A2 HIS 187 HA 0.00 0.03 0.35 -0.75 4.63 4.26 2iv5A2 HIS 187 HB2 0.01 0.08 0.18 -0.04 3.26 3.49 2iv5A2 HIS 187 HB3 0.01 0.04 0.27 -0.04 3.20 3.47 2iv5A2 HIS 187 HD2 0.00 -0.02 -0.00 -0.04 6.97 6.91 2iv5A2 HIS 187 HE1 0.00 0.02 -0.00 -0.04 7.75 7.72 2iv5A2 THR 188 H 0.04 0.68 -0.04 -0.55 8.28 8.40 2iv5A2 THR 188 HA -0.09 -0.04 0.42 -0.75 4.39 3.93 2iv5A2 THR 188 HB -0.01 0.21 0.10 -0.04 4.32 4.58 2iv5A2 THR 188 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.05 2iv5A2 VAL 189 H 0.04 0.30 -0.49 -0.55 8.24 7.54 2iv5A2 VAL 189 HA 0.02 -0.00 0.74 -0.75 4.13 4.13 2iv5A2 VAL 189 HB 0.02 0.04 0.19 -0.04 2.12 2.33 2iv5A2 VAL 189 HG13 0.01 -0.04 0.15 -0.04 0.97 1.05 2iv5A2 VAL 189 HG23 0.01 -0.03 0.01 -0.04 0.95 0.90 2iv5A2 THR 190 H 0.08 0.45 -0.43 -0.55 8.28 7.83 2iv5A2 THR 190 HA 0.04 0.37 1.06 -0.75 4.39 5.10 2iv5A2 THR 190 HB 0.12 -0.03 0.09 -0.04 4.32 4.45 2iv5A2 THR 190 HG23 0.05 -0.03 -0.07 -0.04 1.22 1.13 2iv5A2 THR 191 H 0.16 0.45 0.23 -0.55 8.28 8.58 2iv5A2 THR 191 HA 0.07 0.13 0.32 -0.75 4.39 4.15 2iv5A2 THR 191 HB 0.05 0.01 0.11 -0.04 4.32 4.45 2iv5A2 THR 191 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 2iv5A2 THR 192 H 0.03 0.10 -0.48 -0.55 8.28 7.38 2iv5A2 THR 192 HA 0.01 0.08 0.63 -0.75 4.39 4.35 2iv5A2 THR 192 HB 0.01 0.23 0.15 -0.04 4.32 4.66 2iv5A2 THR 192 HG23 0.01 -0.04 -0.13 -0.04 1.22 1.02 2iv5A2 THR 193 H 0.02 0.07 -0.26 -0.55 8.28 7.55 2iv5A2 THR 193 HA 0.01 0.01 0.72 -0.75 4.39 4.37 2iv5A2 THR 193 HB 0.01 -0.04 0.07 -0.04 4.32 4.31 2iv5A2 THR 193 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 2iv5A2 LYS 194 H 0.01 0.03 0.10 -0.55 8.42 8.00 2iv5A2 LYS 194 HA 0.01 -0.11 0.39 -0.75 4.32 3.85 2iv5A2 LYS 194 HB2 0.01 -0.06 -0.19 -0.04 1.87 1.59 2iv5A2 LYS 194 HB3 0.01 0.12 0.16 -0.04 1.79 2.04 2iv5A2 LYS 194 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 2iv5A2 LYS 194 HG3 0.01 -0.04 0.03 -0.04 1.46 1.41 2iv5A2 LYS 194 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 2iv5A2 LYS 194 HD3 0.01 0.05 -0.03 -0.04 1.68 1.67 2iv5A2 LYS 194 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2iv5A2 LYS 194 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2iv5A2 GLY 195 H 0.01 0.02 -0.03 -0.55 8.43 7.88 2iv5A2 GLY 195 HA2 0.01 -0.01 0.10 -0.51 4.01 3.59 2iv5A2 GLY 195 HA3 0.01 -0.01 0.12 -0.51 4.01 3.62