============================================================================= 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 13.853 1.668 -3.484 -99.200 -91.000 HIS 5 0.900 9.492 -1.862 6.291 -99.200 -91.000 HIS 15 0.900 -3.549 -4.978 0.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv5A16 ASN 173 H 0.06 0.10 0.13 -0.55 8.53 8.27 2iv5A16 ASN 173 HA 0.07 0.01 0.21 -0.75 4.76 4.30 2iv5A16 ASN 173 HB2 0.02 0.03 0.09 -0.04 2.88 2.97 2iv5A16 ASN 173 HB3 -0.01 0.01 -0.05 -0.04 2.79 2.71 2iv5A16 ASN 173 HD21 -0.06 -0.00 -0.04 -0.04 7.03 6.88 2iv5A16 ASN 173 HD22 -0.03 0.04 -0.00 -0.04 7.74 7.71 2iv5A16 ASN 174 H 0.05 0.14 0.10 -0.55 8.53 8.28 2iv5A16 ASN 174 HA 0.07 0.09 0.33 -0.75 4.76 4.50 2iv5A16 ASN 174 HB2 0.05 0.06 0.14 -0.04 2.88 3.08 2iv5A16 ASN 174 HB3 0.09 -0.06 0.14 -0.04 2.79 2.91 2iv5A16 ASN 174 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 2iv5A16 ASN 174 HD22 0.05 0.05 -0.03 -0.04 7.74 7.77 2iv5A16 PHE 175 H 0.22 0.11 -0.16 -0.55 8.34 7.96 2iv5A16 PHE 175 HA 0.02 0.08 0.32 -0.75 4.62 4.29 2iv5A16 PHE 175 HB2 0.01 0.05 0.08 -0.04 3.15 3.25 2iv5A16 PHE 175 HB3 0.02 -0.05 0.03 -0.04 3.06 3.02 2iv5A16 PHE 175 HD2 0.01 -0.02 -0.02 -0.04 7.28 7.21 2iv5A16 PHE 175 HE2 0.01 0.03 -0.03 -0.04 7.38 7.34 2iv5A16 PHE 175 HZ 0.01 0.04 -0.03 -0.04 7.32 7.29 2iv5A16 VAL 176 H 0.09 0.17 -0.31 -0.55 8.24 7.65 2iv5A16 VAL 176 HA -0.49 0.04 0.47 -0.75 4.13 3.40 2iv5A16 VAL 176 HB 0.04 0.15 0.20 -0.04 2.12 2.47 2iv5A16 VAL 176 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.82 2iv5A16 VAL 176 HG23 0.05 0.00 0.04 -0.04 0.95 1.00 2iv5A16 HIS 177 H 0.10 0.56 0.06 -0.55 8.41 8.58 2iv5A16 HIS 177 HA -0.05 -0.03 0.36 -0.75 4.63 4.16 2iv5A16 HIS 177 HB2 -0.01 -0.02 0.07 -0.04 3.26 3.27 2iv5A16 HIS 177 HB3 -0.01 0.06 0.04 -0.04 3.20 3.24 2iv5A16 HIS 177 HD2 -0.02 -0.01 0.03 -0.04 6.97 6.93 2iv5A16 HIS 177 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 2iv5A16 ASP 178 H -0.05 0.43 -0.74 -0.55 8.40 7.50 2iv5A16 ASP 178 HA -0.06 0.03 0.52 -0.75 4.63 4.36 2iv5A16 ASP 178 HB2 0.00 -0.01 0.04 -0.04 2.71 2.70 2iv5A16 ASP 178 HB3 -0.09 0.11 0.10 -0.04 2.70 2.78 2iv5A16 CYS 179 H -0.28 0.45 0.21 -0.55 8.50 8.33 2iv5A16 CYS 179 HA -0.14 0.03 0.43 -0.75 4.58 4.15 2iv5A16 CYS 179 HB2 -0.54 0.04 0.22 -0.04 2.97 2.65 2iv5A16 CYS 179 HB3 -0.22 -0.01 0.04 -0.04 2.97 2.74 2iv5A16 VAL 180 H -0.13 0.87 -0.05 -0.55 8.24 8.39 2iv5A16 VAL 180 HA -0.06 0.03 0.34 -0.75 4.13 3.68 2iv5A16 VAL 180 HB -0.11 0.09 0.11 -0.04 2.12 2.16 2iv5A16 VAL 180 HG13 -0.12 -0.02 -0.08 -0.04 0.97 0.71 2iv5A16 VAL 180 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 2iv5A16 ASN 181 H -0.16 0.44 -0.03 -0.55 8.53 8.23 2iv5A16 ASN 181 HA -0.07 -0.01 0.36 -0.75 4.76 4.27 2iv5A16 ASN 181 HB2 -0.17 0.13 0.20 -0.04 2.88 2.99 2iv5A16 ASN 181 HB3 -0.08 0.08 0.04 -0.04 2.79 2.78 2iv5A16 ASN 181 HD21 -0.13 0.03 0.04 -0.04 7.03 6.93 2iv5A16 ASN 181 HD22 -0.07 -0.01 0.01 -0.04 7.74 7.63 2iv5A16 ILE 182 H -0.08 0.59 -0.31 -0.55 8.25 7.90 2iv5A16 ILE 182 HA -0.03 -0.05 0.38 -0.75 4.18 3.73 2iv5A16 ILE 182 HB -0.07 0.05 0.27 -0.04 1.89 2.10 2iv5A16 ILE 182 HG12 -0.03 -0.09 0.05 -0.04 1.49 1.38 2iv5A16 ILE 182 HG13 -0.05 -0.00 0.13 -0.04 1.21 1.25 2iv5A16 ILE 182 HG23 -0.03 -0.03 -0.03 -0.04 0.93 0.80 2iv5A16 ILE 182 HD13 -0.04 -0.09 -0.18 -0.04 0.88 0.53 2iv5A16 THR 183 H -0.05 0.63 -0.40 -0.55 8.28 7.91 2iv5A16 THR 183 HA -0.03 0.04 0.74 -0.75 4.39 4.39 2iv5A16 THR 183 HB -0.05 0.22 0.17 -0.04 4.32 4.62 2iv5A16 THR 183 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.08 2iv5A16 ILE 184 H -0.01 0.56 0.19 -0.55 8.25 8.44 2iv5A16 ILE 184 HA 0.12 0.01 0.51 -0.75 4.18 4.06 2iv5A16 ILE 184 HB 0.02 0.03 0.04 -0.04 1.89 1.94 2iv5A16 ILE 184 HG12 -0.02 -0.02 0.04 -0.04 1.49 1.45 2iv5A16 ILE 184 HG13 0.26 -0.04 0.13 -0.04 1.21 1.52 2iv5A16 ILE 184 HG23 -0.02 0.06 -0.03 -0.04 0.93 0.90 2iv5A16 ILE 184 HD13 0.02 0.00 -0.01 -0.04 0.88 0.85 2iv5A16 LYS 185 H -0.00 0.49 -0.47 -0.55 8.42 7.88 2iv5A16 LYS 185 HA 0.00 -0.03 0.30 -0.75 4.32 3.84 2iv5A16 LYS 185 HB2 -0.01 0.11 0.10 -0.04 1.87 2.03 2iv5A16 LYS 185 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.81 2iv5A16 LYS 185 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.40 2iv5A16 LYS 185 HG3 -0.00 -0.04 -0.10 -0.04 1.46 1.28 2iv5A16 LYS 185 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2iv5A16 LYS 185 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 2iv5A16 LYS 185 HE2 -0.02 -0.04 -0.08 -0.04 2.99 2.81 2iv5A16 LYS 185 HE3 -0.02 0.06 0.01 -0.04 2.99 3.00 2iv5A16 GLN 186 H -0.00 0.27 -0.19 -0.55 8.47 8.00 2iv5A16 GLN 186 HA 0.01 0.04 0.29 -0.75 4.36 3.94 2iv5A16 GLN 186 HB2 -0.02 0.09 0.09 -0.04 2.15 2.27 2iv5A16 GLN 186 HB3 -0.03 0.02 -0.12 -0.04 2.02 1.84 2iv5A16 GLN 186 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.34 2iv5A16 GLN 186 HG3 -0.02 0.00 0.01 -0.04 2.39 2.35 2iv5A16 GLN 186 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2iv5A16 GLN 186 HE22 -0.01 0.03 0.00 -0.04 7.69 7.68 2iv5A16 HIS 187 H 0.07 0.15 -0.40 -0.55 8.41 7.69 2iv5A16 HIS 187 HA -0.01 -0.02 0.34 -0.75 4.63 4.18 2iv5A16 HIS 187 HB2 -0.02 -0.03 0.27 -0.04 3.26 3.45 2iv5A16 HIS 187 HB3 -0.02 -0.03 0.16 -0.04 3.20 3.27 2iv5A16 HIS 187 HD2 -0.01 -0.09 0.06 -0.04 6.97 6.88 2iv5A16 HIS 187 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 2iv5A16 THR 188 H 0.08 0.48 -0.03 -0.55 8.28 8.26 2iv5A16 THR 188 HA 0.01 -0.04 0.44 -0.75 4.39 4.05 2iv5A16 THR 188 HB 0.01 0.18 0.15 -0.04 4.32 4.62 2iv5A16 THR 188 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 2iv5A16 VAL 189 H 0.03 0.36 -0.44 -0.55 8.24 7.64 2iv5A16 VAL 189 HA 0.01 0.02 0.73 -0.75 4.13 4.14 2iv5A16 VAL 189 HB 0.01 0.01 0.13 -0.04 2.12 2.23 2iv5A16 VAL 189 HG13 0.00 -0.03 0.11 -0.04 0.97 1.02 2iv5A16 VAL 189 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 2iv5A16 THR 190 H 0.05 0.48 -0.41 -0.55 8.28 7.86 2iv5A16 THR 190 HA 0.01 0.11 0.91 -0.75 4.39 4.67 2iv5A16 THR 190 HB 0.04 0.04 0.04 -0.04 4.32 4.40 2iv5A16 THR 190 HG23 0.02 -0.04 -0.13 -0.04 1.22 1.03 2iv5A16 THR 191 H 0.10 0.45 0.23 -0.55 8.28 8.51 2iv5A16 THR 191 HA 0.04 0.09 0.42 -0.75 4.39 4.18 2iv5A16 THR 191 HB 0.04 -0.02 0.16 -0.04 4.32 4.46 2iv5A16 THR 191 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.10 2iv5A16 THR 192 H 0.02 0.15 -0.07 -0.55 8.28 7.83 2iv5A16 THR 192 HA 0.01 -0.02 0.33 -0.75 4.39 3.95 2iv5A16 THR 192 HB 0.01 -0.05 0.04 -0.04 4.32 4.28 2iv5A16 THR 192 HG23 0.00 -0.03 0.01 -0.04 1.22 1.16 2iv5A16 THR 193 H 0.01 0.01 -0.41 -0.55 8.28 7.35 2iv5A16 THR 193 HA 0.00 -0.10 0.30 -0.75 4.39 3.84 2iv5A16 THR 193 HB 0.00 -0.10 0.05 -0.04 4.32 4.22 2iv5A16 THR 193 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.09 2iv5A16 LYS 194 H 0.00 -0.01 0.12 -0.55 8.42 7.98 2iv5A16 LYS 194 HA 0.00 -0.09 0.40 -0.75 4.32 3.88 2iv5A16 LYS 194 HB2 0.00 0.09 -0.20 -0.04 1.87 1.71 2iv5A16 LYS 194 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 2iv5A16 LYS 194 HG2 0.00 -0.03 0.09 -0.04 1.46 1.48 2iv5A16 LYS 194 HG3 0.00 -0.03 0.02 -0.04 1.46 1.42 2iv5A16 LYS 194 HD2 -0.00 0.02 0.00 -0.04 1.69 1.68 2iv5A16 LYS 194 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 2iv5A16 LYS 194 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 2iv5A16 LYS 194 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 2iv5A16 GLY 195 H 0.00 -0.02 -0.03 -0.55 8.43 7.83 2iv5A16 GLY 195 HA2 0.00 -0.08 0.18 -0.51 4.01 3.61 2iv5A16 GLY 195 HA3 0.00 0.24 0.13 -0.51 4.01 3.87