============================================================================= 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 1.496 -12.497 -2.357 -99.200 -91.000 HIS 5 0.900 -2.577 -5.232 -3.608 -99.200 -91.000 HIS 15 0.900 -0.380 -3.911 2.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv6A18 ASN 173 H 0.19 -0.05 0.15 -0.55 8.53 8.27 2iv6A18 ASN 173 HA 0.06 0.02 0.14 -0.75 4.76 4.23 2iv6A18 ASN 173 HB2 -0.05 0.02 0.05 -0.04 2.88 2.87 2iv6A18 ASN 173 HB3 -0.20 -0.02 -0.03 -0.04 2.79 2.49 2iv6A18 ASN 173 HD21 -0.08 -0.08 0.02 -0.04 7.03 6.86 2iv6A18 ASN 173 HD22 0.11 0.07 -0.00 -0.04 7.74 7.88 2iv6A18 ASN 174 H -0.20 0.02 0.18 -0.55 8.53 7.98 2iv6A18 ASN 174 HA -0.51 0.18 1.07 -0.75 4.76 4.74 2iv6A18 ASN 174 HB2 -0.49 0.08 0.01 -0.04 2.88 2.43 2iv6A18 ASN 174 HB3 -0.76 0.01 0.13 -0.04 2.79 2.13 2iv6A18 ASN 174 HD21 -0.47 0.03 -0.02 -0.04 7.03 6.54 2iv6A18 ASN 174 HD22 -0.41 0.06 -0.04 -0.04 7.74 7.32 2iv6A18 PHE 175 H -0.50 0.09 0.20 -0.55 8.34 7.57 2iv6A18 PHE 175 HA 0.01 0.18 0.41 -0.75 4.62 4.46 2iv6A18 PHE 175 HB2 0.01 -0.08 0.15 -0.04 3.15 3.19 2iv6A18 PHE 175 HB3 0.01 0.13 0.07 -0.04 3.06 3.23 2iv6A18 PHE 175 HD2 -0.02 -0.05 0.10 -0.04 7.28 7.27 2iv6A18 PHE 175 HE2 -0.03 0.07 0.05 -0.04 7.38 7.42 2iv6A18 PHE 175 HZ -0.03 0.07 0.03 -0.04 7.32 7.35 2iv6A18 VAL 176 H 0.26 0.05 -0.16 -0.55 8.24 7.84 2iv6A18 VAL 176 HA 0.15 0.17 0.37 -0.75 4.13 4.07 2iv6A18 VAL 176 HB 0.23 -0.04 -0.06 -0.04 2.12 2.21 2iv6A18 VAL 176 HG13 0.09 0.02 -0.04 -0.04 0.97 1.01 2iv6A18 VAL 176 HG23 0.12 0.02 0.01 -0.04 0.95 1.07 2iv6A18 HIS 177 H 0.28 0.28 -0.94 -0.55 8.41 7.48 2iv6A18 HIS 177 HA 0.18 -0.08 0.52 -0.75 4.63 4.50 2iv6A18 HIS 177 HB2 0.21 -0.14 0.22 -0.04 3.26 3.51 2iv6A18 HIS 177 HB3 0.06 -0.03 0.20 -0.04 3.20 3.38 2iv6A18 HIS 177 HD2 -0.00 -0.17 0.11 -0.04 6.97 6.86 2iv6A18 HIS 177 HE1 -0.03 0.03 -0.08 -0.04 7.75 7.63 2iv6A18 ASN 178 H 0.25 0.61 -0.46 -0.55 8.53 8.38 2iv6A18 ASN 178 HA 0.01 0.08 0.46 -0.75 4.76 4.57 2iv6A18 ASN 178 HB2 0.16 -0.03 0.16 -0.04 2.88 3.13 2iv6A18 ASN 178 HB3 0.13 0.12 0.15 -0.04 2.79 3.16 2iv6A18 ASN 178 HD21 0.08 -0.02 0.06 -0.04 7.03 7.11 2iv6A18 ASN 178 HD22 0.04 0.01 0.04 -0.04 7.74 7.79 2iv6A18 CYS 179 H 0.08 0.32 -0.28 -0.55 8.50 8.07 2iv6A18 CYS 179 HA 0.01 0.24 0.81 -0.75 4.58 4.88 2iv6A18 CYS 179 HB2 0.04 -0.04 -0.10 -0.04 2.97 2.83 2iv6A18 CYS 179 HB3 0.03 0.02 0.04 -0.04 2.97 3.01 2iv6A18 VAL 180 H 0.04 -0.10 -0.11 -0.55 8.24 7.51 2iv6A18 VAL 180 HA -0.01 0.30 0.98 -0.75 4.13 4.65 2iv6A18 VAL 180 HB 0.09 0.05 -0.04 -0.04 2.12 2.18 2iv6A18 VAL 180 HG13 -0.14 -0.02 -0.16 -0.04 0.97 0.61 2iv6A18 VAL 180 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 2iv6A18 ASN 181 H 0.01 0.23 0.34 -0.55 8.53 8.56 2iv6A18 ASN 181 HA 0.01 -0.07 0.35 -0.75 4.76 4.29 2iv6A18 ASN 181 HB2 -0.40 -0.14 0.29 -0.04 2.88 2.59 2iv6A18 ASN 181 HB3 -0.45 0.20 0.08 -0.04 2.79 2.58 2iv6A18 ASN 181 HD21 -0.03 0.34 0.09 -0.04 7.03 7.38 2iv6A18 ASN 181 HD22 -0.14 0.03 -0.07 -0.04 7.74 7.52 2iv6A18 ILE 182 H -0.06 0.03 -0.81 -0.55 8.25 6.85 2iv6A18 ILE 182 HA -0.05 0.15 0.47 -0.75 4.18 4.00 2iv6A18 ILE 182 HB -0.03 -0.01 -0.19 -0.04 1.89 1.62 2iv6A18 ILE 182 HG12 -0.04 0.04 -0.03 -0.04 1.49 1.43 2iv6A18 ILE 182 HG13 -0.07 0.00 -0.08 -0.04 1.21 1.03 2iv6A18 ILE 182 HG23 -0.02 0.01 -0.05 -0.04 0.93 0.83 2iv6A18 ILE 182 HD13 -0.09 -0.01 -0.22 -0.04 0.88 0.52 2iv6A18 THR 183 H -0.03 0.55 -0.24 -0.55 8.28 8.01 2iv6A18 THR 183 HA -0.02 0.20 0.81 -0.75 4.39 4.63 2iv6A18 THR 183 HB -0.02 0.01 0.12 -0.04 4.32 4.39 2iv6A18 THR 183 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.17 2iv6A18 ILE 184 H -0.02 0.23 0.05 -0.55 8.25 7.96 2iv6A18 ILE 184 HA -0.02 0.24 0.82 -0.75 4.18 4.48 2iv6A18 ILE 184 HB -0.01 -0.15 -0.14 -0.04 1.89 1.55 2iv6A18 ILE 184 HG12 -0.05 0.08 -0.08 -0.04 1.49 1.40 2iv6A18 ILE 184 HG13 -0.05 0.01 -0.21 -0.04 1.21 0.92 2iv6A18 ILE 184 HG23 0.01 -0.03 -0.32 -0.04 0.93 0.55 2iv6A18 ILE 184 HD13 -0.17 -0.03 -0.11 -0.04 0.88 0.53 2iv6A18 LYS 185 H -0.01 0.24 0.04 -0.55 8.42 8.13 2iv6A18 LYS 185 HA -0.02 0.19 0.45 -0.75 4.32 4.18 2iv6A18 LYS 185 HB2 -0.01 0.02 -0.48 -0.04 1.87 1.37 2iv6A18 LYS 185 HB3 0.00 0.09 0.32 -0.04 1.79 2.16 2iv6A18 LYS 185 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.39 2iv6A18 LYS 185 HG3 -0.00 -0.07 0.04 -0.04 1.46 1.39 2iv6A18 LYS 185 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 2iv6A18 LYS 185 HD3 -0.02 0.04 0.06 -0.04 1.68 1.72 2iv6A18 LYS 185 HE2 -0.01 0.02 -0.13 -0.04 2.99 2.83 2iv6A18 LYS 185 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2iv6A18 GLN 186 H 0.03 0.34 -0.89 -0.55 8.47 7.40 2iv6A18 GLN 186 HA 0.06 0.11 0.88 -0.75 4.36 4.66 2iv6A18 GLN 186 HB2 0.04 -0.06 0.02 -0.04 2.15 2.11 2iv6A18 GLN 186 HB3 0.02 0.07 -0.12 -0.04 2.02 1.96 2iv6A18 GLN 186 HG2 0.02 0.06 0.01 -0.04 2.40 2.45 2iv6A18 GLN 186 HG3 0.03 0.02 0.12 -0.04 2.39 2.52 2iv6A18 GLN 186 HE21 0.04 -0.01 0.14 -0.04 6.97 7.09 2iv6A18 GLN 186 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 2iv6A18 HIS 187 H 0.20 0.14 -0.03 -0.55 8.41 8.17 2iv6A18 HIS 187 HA 0.03 0.26 0.65 -0.75 4.63 4.82 2iv6A18 HIS 187 HB2 0.07 -0.03 0.02 -0.04 3.26 3.29 2iv6A18 HIS 187 HB3 0.17 -0.08 0.28 -0.04 3.20 3.52 2iv6A18 HIS 187 HD2 0.13 -0.20 -0.15 -0.04 6.97 6.70 2iv6A18 HIS 187 HE1 0.02 -0.00 -0.04 -0.04 7.75 7.69 2iv6A18 THR 188 H -0.19 0.15 0.21 -0.55 8.28 7.90 2iv6A18 THR 188 HA -0.23 0.10 0.36 -0.75 4.39 3.88 2iv6A18 THR 188 HB -0.16 0.01 0.02 -0.04 4.32 4.16 2iv6A18 THR 188 HG23 -0.20 -0.01 -0.05 -0.04 1.22 0.93 2iv6A18 VAL 189 H 0.03 -0.07 -0.84 -0.55 8.24 6.81 2iv6A18 VAL 189 HA -0.00 -0.01 0.26 -0.75 4.13 3.63 2iv6A18 VAL 189 HB 0.05 -0.01 -0.24 -0.04 2.12 1.87 2iv6A18 VAL 189 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 2iv6A18 VAL 189 HG23 0.02 0.00 0.01 -0.04 0.95 0.94 2iv6A18 THR 190 H 0.06 0.96 -0.47 -0.55 8.28 8.28 2iv6A18 THR 190 HA 0.03 -0.01 0.28 -0.75 4.39 3.94 2iv6A18 THR 190 HB 0.05 -0.01 -0.04 -0.04 4.32 4.27 2iv6A18 THR 190 HG23 0.11 0.01 0.04 -0.04 1.22 1.34 2iv6A18 THR 191 H -0.00 0.37 -0.12 -0.55 8.28 7.97 2iv6A18 THR 191 HA 0.00 -0.01 0.35 -0.75 4.39 3.98 2iv6A18 THR 191 HB -0.03 -0.04 0.10 -0.04 4.32 4.31 2iv6A18 THR 191 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 2iv6A18 THR 192 H -0.01 0.02 -0.11 -0.55 8.28 7.63 2iv6A18 THR 192 HA -0.00 -0.02 0.44 -0.75 4.39 4.05 2iv6A18 THR 192 HB -0.00 0.02 0.19 -0.04 4.32 4.48 2iv6A18 THR 192 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.07 2iv6A18 THR 193 H 0.01 0.46 -0.01 -0.55 8.28 8.19 2iv6A18 THR 193 HA 0.01 -0.09 0.36 -0.75 4.39 3.92 2iv6A18 THR 193 HB 0.02 0.03 -0.07 -0.04 4.32 4.26 2iv6A18 THR 193 HG23 0.01 -0.03 -0.12 -0.04 1.22 1.04 2iv6A18 LYS 194 H 0.01 0.19 0.25 -0.55 8.42 8.31 2iv6A18 LYS 194 HA 0.01 0.04 0.38 -0.75 4.32 4.00 2iv6A18 LYS 194 HB2 0.00 -0.10 0.19 -0.04 1.87 1.93 2iv6A18 LYS 194 HB3 0.00 0.46 -0.30 -0.04 1.79 1.92 2iv6A18 LYS 194 HG2 0.00 -0.06 -0.13 -0.04 1.46 1.24 2iv6A18 LYS 194 HG3 0.00 -0.09 -0.26 -0.04 1.46 1.08 2iv6A18 LYS 194 HD2 0.00 -0.09 -0.03 -0.04 1.69 1.53 2iv6A18 LYS 194 HD3 0.00 0.06 -0.00 -0.04 1.68 1.70 2iv6A18 LYS 194 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 2iv6A18 LYS 194 HE3 0.00 0.22 -0.01 -0.04 2.99 3.16 2iv6A18 GLY 195 H 0.00 0.16 0.06 -0.55 8.43 8.11 2iv6A18 GLY 195 HA2 0.00 0.16 0.37 -0.51 4.01 4.03 2iv6A18 GLY 195 HA3 0.00 0.04 0.21 -0.51 4.01 3.76