============================================================================= 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 0.693 -12.929 -3.670 -99.200 -91.000 HIS 5 0.900 -2.564 -5.016 -3.530 -99.200 -91.000 HIS 15 0.900 0.205 -3.275 1.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv6A14 ASN 173 H 0.14 -0.01 0.09 -0.55 8.53 8.20 2iv6A14 ASN 173 HA 0.08 0.10 0.13 -0.75 4.76 4.32 2iv6A14 ASN 173 HB2 0.10 -0.03 0.03 -0.04 2.88 2.94 2iv6A14 ASN 173 HB3 0.04 -0.16 0.13 -0.04 2.79 2.76 2iv6A14 ASN 173 HD21 0.06 -0.04 0.04 -0.04 7.03 7.05 2iv6A14 ASN 173 HD22 0.04 0.07 0.03 -0.04 7.74 7.84 2iv6A14 ASN 174 H -0.19 0.25 0.11 -0.55 8.53 8.15 2iv6A14 ASN 174 HA -0.60 -0.02 0.38 -0.75 4.76 3.77 2iv6A14 ASN 174 HB2 -0.55 0.09 0.00 -0.04 2.88 2.38 2iv6A14 ASN 174 HB3 -0.38 0.07 0.16 -0.04 2.79 2.59 2iv6A14 ASN 174 HD21 -0.68 0.08 -0.00 -0.04 7.03 6.39 2iv6A14 ASN 174 HD22 -0.20 0.08 0.04 -0.04 7.74 7.62 2iv6A14 PHE 175 H 0.05 0.12 -0.14 -0.55 8.34 7.82 2iv6A14 PHE 175 HA -0.01 0.12 0.37 -0.75 4.62 4.34 2iv6A14 PHE 175 HB2 -0.02 -0.09 0.07 -0.04 3.15 3.07 2iv6A14 PHE 175 HB3 0.01 0.09 -0.04 -0.04 3.06 3.07 2iv6A14 PHE 175 HD2 -0.02 -0.02 0.03 -0.04 7.28 7.23 2iv6A14 PHE 175 HE2 -0.02 0.03 0.01 -0.04 7.38 7.37 2iv6A14 PHE 175 HZ -0.02 0.04 0.01 -0.04 7.32 7.31 2iv6A14 VAL 176 H 0.20 0.04 -0.22 -0.55 8.24 7.71 2iv6A14 VAL 176 HA 0.14 0.09 0.40 -0.75 4.13 4.01 2iv6A14 VAL 176 HB 0.17 0.12 0.09 -0.04 2.12 2.47 2iv6A14 VAL 176 HG13 0.10 0.01 0.02 -0.04 0.97 1.05 2iv6A14 VAL 176 HG23 0.09 0.00 0.03 -0.04 0.95 1.04 2iv6A14 HIS 177 H 0.24 0.51 -0.66 -0.55 8.41 7.95 2iv6A14 HIS 177 HA 0.20 -0.11 0.57 -0.75 4.63 4.53 2iv6A14 HIS 177 HB2 0.26 -0.18 0.19 -0.04 3.26 3.49 2iv6A14 HIS 177 HB3 -0.04 0.05 0.20 -0.04 3.20 3.36 2iv6A14 HIS 177 HD2 0.00 -0.32 0.12 -0.04 6.97 6.73 2iv6A14 HIS 177 HE1 -0.06 0.04 -0.07 -0.04 7.75 7.61 2iv6A14 ASN 178 H 0.24 0.67 -0.41 -0.55 8.53 8.48 2iv6A14 ASN 178 HA 0.00 0.06 0.48 -0.75 4.76 4.55 2iv6A14 ASN 178 HB2 0.15 -0.04 0.16 -0.04 2.88 3.11 2iv6A14 ASN 178 HB3 0.14 0.14 0.16 -0.04 2.79 3.18 2iv6A14 ASN 178 HD21 0.09 0.00 -0.05 -0.04 7.03 7.03 2iv6A14 ASN 178 HD22 0.05 -0.01 -0.03 -0.04 7.74 7.71 2iv6A14 CYS 179 H 0.08 0.37 -0.26 -0.55 8.50 8.14 2iv6A14 CYS 179 HA 0.01 0.22 0.83 -0.75 4.58 4.89 2iv6A14 CYS 179 HB2 0.04 -0.03 -0.10 -0.04 2.97 2.84 2iv6A14 CYS 179 HB3 0.04 0.03 0.04 -0.04 2.97 3.04 2iv6A14 VAL 180 H 0.05 -0.09 -0.11 -0.55 8.24 7.53 2iv6A14 VAL 180 HA 0.01 0.29 0.97 -0.75 4.13 4.65 2iv6A14 VAL 180 HB 0.13 0.07 0.01 -0.04 2.12 2.30 2iv6A14 VAL 180 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 2iv6A14 VAL 180 HG23 0.03 0.03 -0.08 -0.04 0.95 0.90 2iv6A14 ASN 181 H 0.03 0.22 0.35 -0.55 8.53 8.59 2iv6A14 ASN 181 HA 0.02 -0.05 0.37 -0.75 4.76 4.35 2iv6A14 ASN 181 HB2 -0.38 -0.10 0.30 -0.04 2.88 2.65 2iv6A14 ASN 181 HB3 -0.47 0.22 0.07 -0.04 2.79 2.57 2iv6A14 ASN 181 HD21 -0.13 0.07 -0.19 -0.04 7.03 6.75 2iv6A14 ASN 181 HD22 -0.04 0.64 -0.18 -0.04 7.74 8.12 2iv6A14 ILE 182 H -0.06 0.06 -0.83 -0.55 8.25 6.87 2iv6A14 ILE 182 HA -0.05 0.10 0.37 -0.75 4.18 3.85 2iv6A14 ILE 182 HB -0.03 0.01 -0.22 -0.04 1.89 1.61 2iv6A14 ILE 182 HG12 -0.03 0.06 -0.02 -0.04 1.49 1.45 2iv6A14 ILE 182 HG13 -0.06 -0.00 -0.04 -0.04 1.21 1.07 2iv6A14 ILE 182 HG23 -0.02 0.01 -0.02 -0.04 0.93 0.86 2iv6A14 ILE 182 HD13 -0.09 -0.04 -0.26 -0.04 0.88 0.44 2iv6A14 THR 183 H -0.02 0.62 -0.38 -0.55 8.28 7.95 2iv6A14 THR 183 HA -0.02 0.20 0.86 -0.75 4.39 4.68 2iv6A14 THR 183 HB -0.02 0.11 0.11 -0.04 4.32 4.48 2iv6A14 THR 183 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 2iv6A14 ILE 184 H -0.02 0.03 0.05 -0.55 8.25 7.77 2iv6A14 ILE 184 HA -0.02 0.22 0.70 -0.75 4.18 4.33 2iv6A14 ILE 184 HB -0.01 -0.15 -0.03 -0.04 1.89 1.66 2iv6A14 ILE 184 HG12 -0.09 0.05 -0.07 -0.04 1.49 1.33 2iv6A14 ILE 184 HG13 -0.04 0.09 -0.11 -0.04 1.21 1.10 2iv6A14 ILE 184 HG23 0.00 -0.04 -0.28 -0.04 0.93 0.57 2iv6A14 ILE 184 HD13 -0.08 0.02 -0.17 -0.04 0.88 0.61 2iv6A14 LYS 185 H -0.02 0.67 0.12 -0.55 8.42 8.64 2iv6A14 LYS 185 HA -0.02 0.09 0.37 -0.75 4.32 4.00 2iv6A14 LYS 185 HB2 -0.01 0.05 -0.49 -0.04 1.87 1.38 2iv6A14 LYS 185 HB3 0.00 0.07 0.30 -0.04 1.79 2.12 2iv6A14 LYS 185 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.38 2iv6A14 LYS 185 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.36 2iv6A14 LYS 185 HD2 -0.02 0.06 -0.07 -0.04 1.69 1.63 2iv6A14 LYS 185 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2iv6A14 LYS 185 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 2iv6A14 LYS 185 HE3 -0.02 -0.03 0.10 -0.04 2.99 3.00 2iv6A14 GLN 186 H 0.03 0.33 -0.89 -0.55 8.47 7.38 2iv6A14 GLN 186 HA 0.07 0.11 0.83 -0.75 4.36 4.61 2iv6A14 GLN 186 HB2 0.04 -0.07 0.03 -0.04 2.15 2.12 2iv6A14 GLN 186 HB3 0.03 0.09 -0.09 -0.04 2.02 2.00 2iv6A14 GLN 186 HG2 0.02 0.03 -0.02 -0.04 2.40 2.39 2iv6A14 GLN 186 HG3 0.02 0.12 0.04 -0.04 2.39 2.53 2iv6A14 GLN 186 HE21 0.03 0.04 -0.01 -0.04 6.97 6.99 2iv6A14 GLN 186 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 2iv6A14 HIS 187 H 0.22 0.15 -0.03 -0.55 8.41 8.20 2iv6A14 HIS 187 HA 0.05 0.31 0.68 -0.75 4.63 4.91 2iv6A14 HIS 187 HB2 0.08 0.00 0.03 -0.04 3.26 3.34 2iv6A14 HIS 187 HB3 0.28 -0.09 0.22 -0.04 3.20 3.56 2iv6A14 HIS 187 HD2 0.04 -0.01 -0.44 -0.04 6.97 6.51 2iv6A14 HIS 187 HE1 0.06 0.09 -0.15 -0.04 7.75 7.71 2iv6A14 THR 188 H -0.03 0.13 0.10 -0.55 8.28 7.93 2iv6A14 THR 188 HA -0.20 0.07 0.32 -0.75 4.39 3.82 2iv6A14 THR 188 HB -0.14 0.07 0.01 -0.04 4.32 4.22 2iv6A14 THR 188 HG23 -0.22 0.01 0.06 -0.04 1.22 1.03 2iv6A14 VAL 189 H 0.06 -0.11 -0.76 -0.55 8.24 6.88 2iv6A14 VAL 189 HA 0.01 0.04 0.28 -0.75 4.13 3.71 2iv6A14 VAL 189 HB 0.06 -0.13 -0.14 -0.04 2.12 1.87 2iv6A14 VAL 189 HG13 0.02 0.03 -0.17 -0.04 0.97 0.81 2iv6A14 VAL 189 HG23 0.03 -0.00 -0.02 -0.04 0.95 0.92 2iv6A14 THR 190 H 0.08 0.32 -0.20 -0.55 8.28 7.93 2iv6A14 THR 190 HA 0.03 0.00 0.42 -0.75 4.39 4.09 2iv6A14 THR 190 HB 0.06 0.08 0.15 -0.04 4.32 4.56 2iv6A14 THR 190 HG23 0.10 -0.05 -0.17 -0.04 1.22 1.06 2iv6A14 THR 191 H 0.10 0.31 -0.33 -0.55 8.28 7.81 2iv6A14 THR 191 HA 0.03 -0.10 0.32 -0.75 4.39 3.88 2iv6A14 THR 191 HB 0.02 0.03 0.37 -0.04 4.32 4.70 2iv6A14 THR 191 HG23 -0.00 -0.05 0.03 -0.04 1.22 1.15 2iv6A14 THR 192 H 0.04 0.50 -0.60 -0.55 8.28 7.67 2iv6A14 THR 192 HA 0.05 0.05 0.40 -0.75 4.39 4.13 2iv6A14 THR 192 HB 0.03 -0.07 -0.12 -0.04 4.32 4.11 2iv6A14 THR 192 HG23 0.02 -0.02 -0.14 -0.04 1.22 1.04 2iv6A14 THR 193 H 0.02 0.09 0.12 -0.55 8.28 7.96 2iv6A14 THR 193 HA 0.01 -0.01 0.30 -0.75 4.39 3.95 2iv6A14 THR 193 HB 0.01 0.10 0.14 -0.04 4.32 4.54 2iv6A14 THR 193 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 2iv6A14 LYS 194 H 0.01 0.01 0.10 -0.55 8.42 7.98 2iv6A14 LYS 194 HA 0.01 -0.10 0.42 -0.75 4.32 3.89 2iv6A14 LYS 194 HB2 0.01 0.07 -0.45 -0.04 1.87 1.47 2iv6A14 LYS 194 HB3 0.01 0.05 0.16 -0.04 1.79 1.97 2iv6A14 LYS 194 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 2iv6A14 LYS 194 HG3 0.01 0.01 -0.03 -0.04 1.46 1.41 2iv6A14 LYS 194 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 2iv6A14 LYS 194 HD3 0.01 0.05 -0.02 -0.04 1.68 1.67 2iv6A14 LYS 194 HE2 0.00 0.03 -0.09 -0.04 2.99 2.89 2iv6A14 LYS 194 HE3 0.00 -0.08 0.05 -0.04 2.99 2.92 2iv6A14 GLY 195 H 0.00 0.02 0.04 -0.55 8.43 7.95 2iv6A14 GLY 195 HA2 -0.00 0.31 0.65 -0.51 4.01 4.46 2iv6A14 GLY 195 HA3 -0.00 0.04 0.15 -0.51 4.01 3.69