============================================================================= 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 13.601 2.458 -3.845 -99.200 -91.000 HIS 5 0.900 10.316 -1.261 6.139 -99.200 -91.000 HIS 15 0.900 -3.492 -3.155 3.330 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv5A17 ASN 173 H 0.07 0.10 0.13 -0.55 8.53 8.28 2iv5A17 ASN 173 HA 0.07 0.02 0.21 -0.75 4.76 4.30 2iv5A17 ASN 173 HB2 0.04 0.02 0.09 -0.04 2.88 2.99 2iv5A17 ASN 173 HB3 0.04 0.01 -0.05 -0.04 2.79 2.75 2iv5A17 ASN 173 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2iv5A17 ASN 173 HD22 -0.00 0.04 0.01 -0.04 7.74 7.74 2iv5A17 ASN 174 H 0.09 0.13 0.11 -0.55 8.53 8.32 2iv5A17 ASN 174 HA 0.15 0.11 0.37 -0.75 4.76 4.63 2iv5A17 ASN 174 HB2 0.08 0.06 0.14 -0.04 2.88 3.12 2iv5A17 ASN 174 HB3 0.10 -0.06 0.16 -0.04 2.79 2.95 2iv5A17 ASN 174 HD21 0.08 -0.00 0.03 -0.04 7.03 7.09 2iv5A17 ASN 174 HD22 0.00 0.05 -0.04 -0.04 7.74 7.72 2iv5A17 PHE 175 H 0.22 0.12 -0.08 -0.55 8.34 8.05 2iv5A17 PHE 175 HA 0.02 0.08 0.32 -0.75 4.62 4.30 2iv5A17 PHE 175 HB2 0.02 0.05 0.09 -0.04 3.15 3.26 2iv5A17 PHE 175 HB3 0.02 -0.04 0.03 -0.04 3.06 3.03 2iv5A17 PHE 175 HD2 0.01 -0.02 -0.04 -0.04 7.28 7.19 2iv5A17 PHE 175 HE2 0.01 0.03 -0.04 -0.04 7.38 7.34 2iv5A17 PHE 175 HZ 0.01 0.04 -0.03 -0.04 7.32 7.29 2iv5A17 VAL 176 H 0.13 0.15 -0.46 -0.55 8.24 7.52 2iv5A17 VAL 176 HA -0.42 0.04 0.48 -0.75 4.13 3.48 2iv5A17 VAL 176 HB 0.05 0.17 0.15 -0.04 2.12 2.45 2iv5A17 VAL 176 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.78 2iv5A17 VAL 176 HG23 0.08 0.01 0.02 -0.04 0.95 1.01 2iv5A17 HIS 177 H 0.08 0.50 0.05 -0.55 8.41 8.51 2iv5A17 HIS 177 HA -0.04 -0.04 0.37 -0.75 4.63 4.17 2iv5A17 HIS 177 HB2 -0.01 -0.03 0.17 -0.04 3.26 3.35 2iv5A17 HIS 177 HB3 -0.02 0.07 0.11 -0.04 3.20 3.31 2iv5A17 HIS 177 HD2 -0.02 -0.09 0.18 -0.04 6.97 6.99 2iv5A17 HIS 177 HE1 -0.00 0.01 0.00 -0.04 7.75 7.72 2iv5A17 ASP 178 H -0.05 0.39 -0.60 -0.55 8.40 7.59 2iv5A17 ASP 178 HA -0.06 0.04 0.50 -0.75 4.63 4.35 2iv5A17 ASP 178 HB2 -0.06 -0.02 0.08 -0.04 2.71 2.67 2iv5A17 ASP 178 HB3 -0.15 0.09 0.07 -0.04 2.70 2.67 2iv5A17 CYS 179 H -0.26 0.31 0.11 -0.55 8.50 8.12 2iv5A17 CYS 179 HA -0.13 0.03 0.42 -0.75 4.58 4.15 2iv5A17 CYS 179 HB2 -0.46 0.01 0.22 -0.04 2.97 2.70 2iv5A17 CYS 179 HB3 -0.17 -0.00 0.04 -0.04 2.97 2.81 2iv5A17 VAL 180 H -0.06 0.94 -0.05 -0.55 8.24 8.52 2iv5A17 VAL 180 HA -0.02 0.02 0.34 -0.75 4.13 3.71 2iv5A17 VAL 180 HB 0.05 0.11 0.12 -0.04 2.12 2.36 2iv5A17 VAL 180 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.87 2iv5A17 VAL 180 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.83 2iv5A17 ASN 181 H 0.05 0.44 0.00 -0.55 8.53 8.47 2iv5A17 ASN 181 HA 0.04 -0.01 0.36 -0.75 4.76 4.39 2iv5A17 ASN 181 HB2 0.02 0.12 0.20 -0.04 2.88 3.17 2iv5A17 ASN 181 HB3 -0.01 0.07 0.04 -0.04 2.79 2.85 2iv5A17 ASN 181 HD21 0.05 -0.01 0.06 -0.04 7.03 7.09 2iv5A17 ASN 181 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 2iv5A17 ILE 182 H -0.02 0.60 -0.32 -0.55 8.25 7.97 2iv5A17 ILE 182 HA -0.01 -0.05 0.39 -0.75 4.18 3.76 2iv5A17 ILE 182 HB -0.05 0.06 0.29 -0.04 1.89 2.15 2iv5A17 ILE 182 HG12 -0.02 -0.08 0.05 -0.04 1.49 1.40 2iv5A17 ILE 182 HG13 -0.03 0.04 0.11 -0.04 1.21 1.30 2iv5A17 ILE 182 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.76 2iv5A17 ILE 182 HD13 -0.05 -0.06 -0.16 -0.04 0.88 0.57 2iv5A17 THR 183 H -0.01 0.67 -0.30 -0.55 8.28 8.10 2iv5A17 THR 183 HA 0.00 0.01 0.63 -0.75 4.39 4.28 2iv5A17 THR 183 HB -0.02 0.22 0.19 -0.04 4.32 4.67 2iv5A17 THR 183 HG23 -0.00 -0.04 -0.05 -0.04 1.22 1.09 2iv5A17 ILE 184 H 0.03 0.49 0.10 -0.55 8.25 8.32 2iv5A17 ILE 184 HA 0.10 0.01 0.50 -0.75 4.18 4.03 2iv5A17 ILE 184 HB 0.02 0.03 0.08 -0.04 1.89 1.97 2iv5A17 ILE 184 HG12 -0.21 -0.01 0.02 -0.04 1.49 1.25 2iv5A17 ILE 184 HG13 -0.20 -0.06 0.13 -0.04 1.21 1.03 2iv5A17 ILE 184 HG23 0.14 0.05 -0.03 -0.04 0.93 1.05 2iv5A17 ILE 184 HD13 -0.16 -0.00 -0.01 -0.04 0.88 0.67 2iv5A17 LYS 185 H 0.05 0.65 -0.29 -0.55 8.42 8.27 2iv5A17 LYS 185 HA 0.02 -0.04 0.30 -0.75 4.32 3.85 2iv5A17 LYS 185 HB2 0.01 0.07 0.14 -0.04 1.87 2.05 2iv5A17 LYS 185 HB3 0.01 0.04 0.10 -0.04 1.79 1.89 2iv5A17 LYS 185 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2iv5A17 LYS 185 HG3 -0.01 -0.04 -0.06 -0.04 1.46 1.30 2iv5A17 LYS 185 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2iv5A17 LYS 185 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 2iv5A17 LYS 185 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.91 2iv5A17 LYS 185 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 2iv5A17 GLN 186 H 0.02 0.29 -0.24 -0.55 8.47 7.99 2iv5A17 GLN 186 HA -0.01 0.03 0.27 -0.75 4.36 3.90 2iv5A17 GLN 186 HB2 0.02 0.13 0.10 -0.04 2.15 2.36 2iv5A17 GLN 186 HB3 0.02 0.01 -0.11 -0.04 2.02 1.90 2iv5A17 GLN 186 HG2 0.00 -0.02 0.03 -0.04 2.40 2.36 2iv5A17 GLN 186 HG3 0.01 -0.00 0.02 -0.04 2.39 2.37 2iv5A17 GLN 186 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2iv5A17 GLN 186 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.66 2iv5A17 HIS 187 H 0.12 0.20 -0.28 -0.55 8.41 7.91 2iv5A17 HIS 187 HA -0.00 -0.04 0.36 -0.75 4.63 4.19 2iv5A17 HIS 187 HB2 -0.00 -0.06 0.13 -0.04 3.26 3.29 2iv5A17 HIS 187 HB3 -0.00 0.04 0.28 -0.04 3.20 3.48 2iv5A17 HIS 187 HD2 -0.00 -0.05 -0.13 -0.04 6.97 6.74 2iv5A17 HIS 187 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 2iv5A17 THR 188 H -0.65 0.48 -0.07 -0.55 8.28 7.49 2iv5A17 THR 188 HA -0.62 -0.03 0.43 -0.75 4.39 3.42 2iv5A17 THR 188 HB -0.27 0.16 0.13 -0.04 4.32 4.30 2iv5A17 THR 188 HG23 -0.12 -0.01 -0.11 -0.04 1.22 0.94 2iv5A17 VAL 189 H -0.13 0.43 -0.37 -0.55 8.24 7.62 2iv5A17 VAL 189 HA -0.07 0.05 0.76 -0.75 4.13 4.12 2iv5A17 VAL 189 HB -0.04 -0.00 0.13 -0.04 2.12 2.17 2iv5A17 VAL 189 HG13 -0.03 -0.03 0.10 -0.04 0.97 0.97 2iv5A17 VAL 189 HG23 -0.05 0.06 -0.05 -0.04 0.95 0.86 2iv5A17 THR 190 H -0.08 0.44 -0.45 -0.55 8.28 7.64 2iv5A17 THR 190 HA -0.01 0.13 0.95 -0.75 4.39 4.70 2iv5A17 THR 190 HB 0.01 0.07 0.09 -0.04 4.32 4.45 2iv5A17 THR 190 HG23 0.03 -0.04 -0.08 -0.04 1.22 1.08 2iv5A17 THR 191 H -0.01 0.41 0.23 -0.55 8.28 8.37 2iv5A17 THR 191 HA 0.01 0.07 0.34 -0.75 4.39 4.06 2iv5A17 THR 191 HB 0.01 0.03 0.13 -0.04 4.32 4.45 2iv5A17 THR 191 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 2iv5A17 THR 192 H -0.04 -0.00 -0.67 -0.55 8.28 7.03 2iv5A17 THR 192 HA -0.01 0.10 0.67 -0.75 4.39 4.38 2iv5A17 THR 192 HB -0.05 0.22 0.12 -0.04 4.32 4.57 2iv5A17 THR 192 HG23 -0.02 -0.03 -0.16 -0.04 1.22 0.97 2iv5A17 THR 193 H -0.02 0.01 -0.37 -0.55 8.28 7.36 2iv5A17 THR 193 HA -0.01 -0.00 0.59 -0.75 4.39 4.22 2iv5A17 THR 193 HB -0.02 0.21 -0.01 -0.04 4.32 4.45 2iv5A17 THR 193 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.06 2iv5A17 LYS 194 H -0.01 0.07 0.13 -0.55 8.42 8.06 2iv5A17 LYS 194 HA -0.00 -0.03 0.33 -0.75 4.32 3.86 2iv5A17 LYS 194 HB2 -0.00 -0.03 0.14 -0.04 1.87 1.94 2iv5A17 LYS 194 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.75 2iv5A17 LYS 194 HG2 -0.00 -0.05 -0.42 -0.04 1.46 0.95 2iv5A17 LYS 194 HG3 -0.00 0.34 -0.01 -0.04 1.46 1.75 2iv5A17 LYS 194 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 2iv5A17 LYS 194 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 2iv5A17 LYS 194 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 2iv5A17 LYS 194 HE3 0.00 0.06 -0.05 -0.04 2.99 2.96 2iv5A17 GLY 195 H -0.00 0.06 -0.36 -0.55 8.43 7.59 2iv5A17 GLY 195 HA2 -0.00 -0.03 0.09 -0.51 4.01 3.56 2iv5A17 GLY 195 HA3 -0.00 0.25 -0.02 -0.51 4.01 3.73