============================================================================= 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 15.619 0.204 -2.032 -99.200 -91.000 HIS 5 0.900 8.976 0.092 6.426 -99.200 -91.000 HIS 15 0.900 -3.158 -5.539 0.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv5A28 ASN 173 H 0.10 0.11 0.13 -0.55 8.53 8.32 2iv5A28 ASN 173 HA -0.14 0.02 0.19 -0.75 4.76 4.09 2iv5A28 ASN 173 HB2 0.02 0.02 0.08 -0.04 2.88 2.95 2iv5A28 ASN 173 HB3 0.00 0.02 -0.08 -0.04 2.79 2.69 2iv5A28 ASN 173 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 2iv5A28 ASN 173 HD22 0.01 0.04 -0.00 -0.04 7.74 7.74 2iv5A28 ASN 174 H 0.08 0.12 0.12 -0.55 8.53 8.29 2iv5A28 ASN 174 HA 0.01 0.17 0.46 -0.75 4.76 4.65 2iv5A28 ASN 174 HB2 0.05 0.08 0.15 -0.04 2.88 3.12 2iv5A28 ASN 174 HB3 0.17 -0.09 0.24 -0.04 2.79 3.07 2iv5A28 ASN 174 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 2iv5A28 ASN 174 HD22 0.02 0.05 -0.03 -0.04 7.74 7.74 2iv5A28 PHE 175 H 0.42 0.16 0.08 -0.55 8.34 8.45 2iv5A28 PHE 175 HA 0.03 0.11 0.34 -0.75 4.62 4.35 2iv5A28 PHE 175 HB2 0.02 0.08 0.09 -0.04 3.15 3.29 2iv5A28 PHE 175 HB3 0.01 0.02 0.13 -0.04 3.06 3.18 2iv5A28 PHE 175 HD2 0.01 -0.04 -0.06 -0.04 7.28 7.15 2iv5A28 PHE 175 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 2iv5A28 PHE 175 HZ 0.01 0.04 -0.03 -0.04 7.32 7.30 2iv5A28 VAL 176 H -0.68 -0.04 -1.11 -0.55 8.24 5.86 2iv5A28 VAL 176 HA -0.39 0.12 0.59 -0.75 4.13 3.69 2iv5A28 VAL 176 HB -0.54 -0.03 -0.03 -0.04 2.12 1.48 2iv5A28 VAL 176 HG13 -0.17 0.00 -0.10 -0.04 0.97 0.65 2iv5A28 VAL 176 HG23 -1.00 0.01 -0.05 -0.04 0.95 -0.13 2iv5A28 HIS 177 H -0.05 0.64 0.09 -0.55 8.41 8.55 2iv5A28 HIS 177 HA -0.08 -0.03 0.41 -0.75 4.63 4.18 2iv5A28 HIS 177 HB2 -0.06 0.09 0.25 -0.04 3.26 3.51 2iv5A28 HIS 177 HB3 -0.04 0.09 0.20 -0.04 3.20 3.40 2iv5A28 HIS 177 HD2 -0.03 -0.00 0.05 -0.04 6.97 6.94 2iv5A28 HIS 177 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 2iv5A28 ASP 178 H 0.04 0.24 -0.58 -0.55 8.40 7.55 2iv5A28 ASP 178 HA 0.04 0.07 0.44 -0.75 4.63 4.43 2iv5A28 ASP 178 HB2 0.07 -0.01 0.04 -0.04 2.71 2.76 2iv5A28 ASP 178 HB3 0.04 0.11 -0.02 -0.04 2.70 2.79 2iv5A28 CYS 179 H -0.05 0.21 -0.13 -0.55 8.50 7.99 2iv5A28 CYS 179 HA -0.01 0.05 0.41 -0.75 4.58 4.28 2iv5A28 CYS 179 HB2 -0.04 0.05 0.25 -0.04 2.97 3.19 2iv5A28 CYS 179 HB3 -0.05 -0.01 0.04 -0.04 2.97 2.91 2iv5A28 VAL 180 H -0.10 0.90 -0.06 -0.55 8.24 8.43 2iv5A28 VAL 180 HA -0.07 0.02 0.34 -0.75 4.13 3.67 2iv5A28 VAL 180 HB -0.19 0.12 0.16 -0.04 2.12 2.16 2iv5A28 VAL 180 HG13 -0.17 -0.03 -0.07 -0.04 0.97 0.66 2iv5A28 VAL 180 HG23 -0.09 -0.01 -0.03 -0.04 0.95 0.77 2iv5A28 ASN 181 H -0.18 0.45 -0.00 -0.55 8.53 8.25 2iv5A28 ASN 181 HA -0.09 -0.01 0.34 -0.75 4.76 4.24 2iv5A28 ASN 181 HB2 -0.16 0.10 0.17 -0.04 2.88 2.96 2iv5A28 ASN 181 HB3 -0.06 0.07 0.01 -0.04 2.79 2.78 2iv5A28 ASN 181 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 2iv5A28 ASN 181 HD22 -0.06 0.01 0.02 -0.04 7.74 7.67 2iv5A28 ILE 182 H -0.04 0.55 -0.35 -0.55 8.25 7.85 2iv5A28 ILE 182 HA -0.01 -0.04 0.37 -0.75 4.18 3.75 2iv5A28 ILE 182 HB -0.01 0.05 0.28 -0.04 1.89 2.17 2iv5A28 ILE 182 HG12 0.00 -0.08 0.05 -0.04 1.49 1.42 2iv5A28 ILE 182 HG13 -0.00 -0.01 0.11 -0.04 1.21 1.27 2iv5A28 ILE 182 HG23 0.00 -0.04 -0.01 -0.04 0.93 0.84 2iv5A28 ILE 182 HD13 0.02 -0.08 -0.20 -0.04 0.88 0.57 2iv5A28 THR 183 H -0.03 0.64 -0.35 -0.55 8.28 7.99 2iv5A28 THR 183 HA 0.00 0.04 0.72 -0.75 4.39 4.40 2iv5A28 THR 183 HB -0.02 0.23 0.18 -0.04 4.32 4.67 2iv5A28 THR 183 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.07 2iv5A28 ILE 184 H -0.02 0.59 0.17 -0.55 8.25 8.44 2iv5A28 ILE 184 HA 0.08 -0.03 0.48 -0.75 4.18 3.96 2iv5A28 ILE 184 HB -0.02 0.04 0.03 -0.04 1.89 1.89 2iv5A28 ILE 184 HG12 -0.24 0.01 0.05 -0.04 1.49 1.27 2iv5A28 ILE 184 HG13 -0.12 -0.14 0.14 -0.04 1.21 1.05 2iv5A28 ILE 184 HG23 -0.09 0.07 -0.06 -0.04 0.93 0.81 2iv5A28 ILE 184 HD13 0.10 0.00 -0.01 -0.04 0.88 0.93 2iv5A28 LYS 185 H -0.02 0.43 -0.56 -0.55 8.42 7.72 2iv5A28 LYS 185 HA -0.03 -0.03 0.26 -0.75 4.32 3.76 2iv5A28 LYS 185 HB2 -0.01 0.10 0.10 -0.04 1.87 2.02 2iv5A28 LYS 185 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.78 2iv5A28 LYS 185 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.38 2iv5A28 LYS 185 HG3 -0.01 -0.00 -0.10 -0.04 1.46 1.31 2iv5A28 LYS 185 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.58 2iv5A28 LYS 185 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 2iv5A28 LYS 185 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2iv5A28 LYS 185 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.87 2iv5A28 GLN 186 H 0.01 0.20 -0.21 -0.55 8.47 7.92 2iv5A28 GLN 186 HA 0.01 0.12 0.39 -0.75 4.36 4.12 2iv5A28 GLN 186 HB2 0.03 0.03 0.13 -0.04 2.15 2.29 2iv5A28 GLN 186 HB3 0.03 0.02 -0.05 -0.04 2.02 1.97 2iv5A28 GLN 186 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 2iv5A28 GLN 186 HG3 0.01 -0.03 0.02 -0.04 2.39 2.36 2iv5A28 GLN 186 HE21 0.01 -0.05 0.00 -0.04 6.97 6.89 2iv5A28 GLN 186 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 2iv5A28 HIS 187 H 0.11 0.16 -0.09 -0.55 8.41 8.05 2iv5A28 HIS 187 HA -0.01 0.01 0.28 -0.75 4.63 4.16 2iv5A28 HIS 187 HB2 -0.01 0.00 0.11 -0.04 3.26 3.32 2iv5A28 HIS 187 HB3 -0.02 -0.00 0.20 -0.04 3.20 3.34 2iv5A28 HIS 187 HD2 -0.01 -0.02 -0.30 -0.04 6.97 6.59 2iv5A28 HIS 187 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.66 2iv5A28 THR 188 H -0.37 0.28 0.04 -0.55 8.28 7.68 2iv5A28 THR 188 HA -0.43 -0.08 0.37 -0.75 4.39 3.50 2iv5A28 THR 188 HB -0.20 0.26 0.02 -0.04 4.32 4.35 2iv5A28 THR 188 HG23 -0.10 -0.02 -0.10 -0.04 1.22 0.96 2iv5A28 VAL 189 H -0.04 0.32 -1.01 -0.55 8.24 6.95 2iv5A28 VAL 189 HA -0.02 -0.05 0.81 -0.75 4.13 4.12 2iv5A28 VAL 189 HB -0.01 0.12 0.34 -0.04 2.12 2.52 2iv5A28 VAL 189 HG13 -0.01 -0.08 0.09 -0.04 0.97 0.94 2iv5A28 VAL 189 HG23 -0.03 -0.10 -0.03 -0.04 0.95 0.74 2iv5A28 THR 190 H 0.01 0.19 -0.34 -0.55 8.28 7.59 2iv5A28 THR 190 HA 0.03 0.13 0.63 -0.75 4.39 4.43 2iv5A28 THR 190 HB 0.05 -0.10 0.17 -0.04 4.32 4.40 2iv5A28 THR 190 HG23 0.13 -0.05 0.03 -0.04 1.22 1.29 2iv5A28 THR 191 H 0.03 0.10 0.13 -0.55 8.28 7.98 2iv5A28 THR 191 HA 0.01 0.15 0.33 -0.75 4.39 4.13 2iv5A28 THR 191 HB 0.01 -0.00 0.08 -0.04 4.32 4.36 2iv5A28 THR 191 HG23 0.02 0.00 0.08 -0.04 1.22 1.28 2iv5A28 THR 192 H 0.00 -0.04 -0.80 -0.55 8.28 6.90 2iv5A28 THR 192 HA -0.00 0.00 0.38 -0.75 4.39 4.02 2iv5A28 THR 192 HB -0.01 0.02 0.05 -0.04 4.32 4.34 2iv5A28 THR 192 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.01 2iv5A28 THR 193 H 0.00 0.43 -0.32 -0.55 8.28 7.85 2iv5A28 THR 193 HA 0.00 -0.02 0.65 -0.75 4.39 4.27 2iv5A28 THR 193 HB 0.00 0.40 0.19 -0.04 4.32 4.87 2iv5A28 THR 193 HG23 0.00 -0.04 -0.11 -0.04 1.22 1.03 2iv5A28 LYS 194 H 0.00 0.04 0.13 -0.55 8.42 8.04 2iv5A28 LYS 194 HA 0.00 -0.00 0.33 -0.75 4.32 3.90 2iv5A28 LYS 194 HB2 0.00 -0.01 0.17 -0.04 1.87 1.99 2iv5A28 LYS 194 HB3 0.00 -0.01 0.08 -0.04 1.79 1.82 2iv5A28 LYS 194 HG2 0.00 -0.00 0.06 -0.04 1.46 1.48 2iv5A28 LYS 194 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 2iv5A28 LYS 194 HD2 0.00 0.00 -0.12 -0.04 1.69 1.53 2iv5A28 LYS 194 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2iv5A28 LYS 194 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2iv5A28 LYS 194 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2iv5A28 GLY 195 H 0.00 0.07 0.09 -0.55 8.43 8.05 2iv5A28 GLY 195 HA2 0.00 -0.02 0.16 -0.51 4.01 3.65 2iv5A28 GLY 195 HA3 0.00 -0.01 0.21 -0.51 4.01 3.70