============================================================================= 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 1.601 -11.568 -2.577 -99.200 -91.000 HIS 5 0.900 -1.032 -5.714 5.157 -99.200 -91.000 HIS 15 0.900 -2.729 -2.024 4.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv6A29 ASN 173 H -0.06 -0.01 0.11 -0.55 8.53 8.03 2iv6A29 ASN 173 HA -0.67 0.08 0.13 -0.75 4.76 3.55 2iv6A29 ASN 173 HB2 -0.13 -0.09 0.10 -0.04 2.88 2.71 2iv6A29 ASN 173 HB3 -0.19 0.00 0.16 -0.04 2.79 2.72 2iv6A29 ASN 173 HD21 -0.05 0.00 0.05 -0.04 7.03 6.99 2iv6A29 ASN 173 HD22 -0.03 0.06 0.03 -0.04 7.74 7.76 2iv6A29 ASN 174 H -0.29 0.25 0.11 -0.55 8.53 8.05 2iv6A29 ASN 174 HA -0.19 -0.02 0.34 -0.75 4.76 4.14 2iv6A29 ASN 174 HB2 -0.04 -0.00 0.15 -0.04 2.88 2.94 2iv6A29 ASN 174 HB3 -0.00 0.12 -0.04 -0.04 2.79 2.82 2iv6A29 ASN 174 HD21 -0.08 -0.10 0.09 -0.04 7.03 6.90 2iv6A29 ASN 174 HD22 0.07 0.01 0.02 -0.04 7.74 7.80 2iv6A29 PHE 175 H 0.06 -0.02 -0.57 -0.55 8.34 7.26 2iv6A29 PHE 175 HA -0.05 0.16 0.45 -0.75 4.62 4.43 2iv6A29 PHE 175 HB2 -0.07 -0.03 0.08 -0.04 3.15 3.08 2iv6A29 PHE 175 HB3 -0.05 -0.05 0.09 -0.04 3.06 3.01 2iv6A29 PHE 175 HD2 -0.03 -0.02 -0.05 -0.04 7.28 7.15 2iv6A29 PHE 175 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 2iv6A29 PHE 175 HZ -0.01 0.03 -0.00 -0.04 7.32 7.30 2iv6A29 VAL 176 H 0.12 0.03 0.04 -0.55 8.24 7.89 2iv6A29 VAL 176 HA 0.09 0.07 0.47 -0.75 4.13 4.00 2iv6A29 VAL 176 HB 0.14 0.10 0.13 -0.04 2.12 2.45 2iv6A29 VAL 176 HG13 0.08 0.01 -0.02 -0.04 0.97 1.00 2iv6A29 VAL 176 HG23 0.10 -0.00 0.06 -0.04 0.95 1.07 2iv6A29 HIS 177 H 0.02 0.71 -0.56 -0.55 8.41 8.04 2iv6A29 HIS 177 HA -0.25 0.08 0.44 -0.75 4.63 4.15 2iv6A29 HIS 177 HB2 -0.25 0.03 -0.07 -0.04 3.26 2.94 2iv6A29 HIS 177 HB3 -1.07 -0.12 0.06 -0.04 3.20 2.03 2iv6A29 HIS 177 HD2 -0.13 -0.11 -0.26 -0.04 6.97 6.43 2iv6A29 HIS 177 HE1 0.03 0.05 -0.06 -0.04 7.75 7.73 2iv6A29 ASN 178 H -0.02 0.51 -0.65 -0.55 8.53 7.83 2iv6A29 ASN 178 HA -0.02 0.11 0.51 -0.75 4.76 4.60 2iv6A29 ASN 178 HB2 -0.18 0.10 0.25 -0.04 2.88 3.01 2iv6A29 ASN 178 HB3 -0.13 -0.06 0.26 -0.04 2.79 2.81 2iv6A29 ASN 178 HD21 -0.14 -0.02 0.01 -0.04 7.03 6.83 2iv6A29 ASN 178 HD22 -0.10 -0.00 -0.04 -0.04 7.74 7.56 2iv6A29 CYS 179 H -0.03 0.24 0.06 -0.55 8.50 8.23 2iv6A29 CYS 179 HA -0.02 0.08 0.34 -0.75 4.58 4.22 2iv6A29 CYS 179 HB2 -0.01 -0.00 0.15 -0.04 2.97 3.06 2iv6A29 CYS 179 HB3 0.00 0.06 0.02 -0.04 2.97 3.01 2iv6A29 VAL 180 H -0.00 0.05 -0.90 -0.55 8.24 6.84 2iv6A29 VAL 180 HA 0.01 0.19 0.65 -0.75 4.13 4.23 2iv6A29 VAL 180 HB -0.03 0.10 0.03 -0.04 2.12 2.19 2iv6A29 VAL 180 HG13 0.02 0.06 -0.11 -0.04 0.97 0.90 2iv6A29 VAL 180 HG23 0.01 0.01 0.01 -0.04 0.95 0.93 2iv6A29 ASN 181 H 0.03 0.31 -0.23 -0.55 8.53 8.09 2iv6A29 ASN 181 HA 0.14 -0.23 0.47 -0.75 4.76 4.38 2iv6A29 ASN 181 HB2 0.08 0.07 0.01 -0.04 2.88 3.00 2iv6A29 ASN 181 HB3 0.02 0.14 0.26 -0.04 2.79 3.17 2iv6A29 ASN 181 HD21 0.02 -0.04 -0.14 -0.04 7.03 6.82 2iv6A29 ASN 181 HD22 0.01 -0.00 -0.07 -0.04 7.74 7.63 2iv6A29 ILE 182 H 0.01 0.46 -0.37 -0.55 8.25 7.80 2iv6A29 ILE 182 HA 0.01 0.04 0.34 -0.75 4.18 3.82 2iv6A29 ILE 182 HB 0.00 0.14 -0.00 -0.04 1.89 1.99 2iv6A29 ILE 182 HG12 -0.01 -0.02 -0.00 -0.04 1.49 1.42 2iv6A29 ILE 182 HG13 -0.00 -0.02 -0.00 -0.04 1.21 1.14 2iv6A29 ILE 182 HG23 -0.00 -0.00 0.00 -0.04 0.93 0.89 2iv6A29 ILE 182 HD13 -0.01 -0.05 -0.07 -0.04 0.88 0.71 2iv6A29 THR 183 H 0.03 0.48 -0.73 -0.55 8.28 7.51 2iv6A29 THR 183 HA 0.01 0.16 0.84 -0.75 4.39 4.64 2iv6A29 THR 183 HB 0.02 0.10 0.20 -0.04 4.32 4.59 2iv6A29 THR 183 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.15 2iv6A29 ILE 184 H 0.04 0.39 0.23 -0.55 8.25 8.36 2iv6A29 ILE 184 HA -0.00 0.14 0.59 -0.75 4.18 4.14 2iv6A29 ILE 184 HB 0.09 -0.09 0.20 -0.04 1.89 2.05 2iv6A29 ILE 184 HG12 0.11 -0.07 -0.01 -0.04 1.49 1.47 2iv6A29 ILE 184 HG13 -0.04 0.04 0.02 -0.04 1.21 1.18 2iv6A29 ILE 184 HG23 -0.10 -0.01 -0.06 -0.04 0.93 0.73 2iv6A29 ILE 184 HD13 0.04 0.10 -0.14 -0.04 0.88 0.84 2iv6A29 LYS 185 H 0.03 0.93 0.23 -0.55 8.42 9.05 2iv6A29 LYS 185 HA 0.01 0.06 0.27 -0.75 4.32 3.91 2iv6A29 LYS 185 HB2 0.00 0.13 -0.59 -0.04 1.87 1.37 2iv6A29 LYS 185 HB3 -0.00 -0.02 0.27 -0.04 1.79 1.99 2iv6A29 LYS 185 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 2iv6A29 LYS 185 HG3 0.00 -0.00 -0.03 -0.04 1.46 1.39 2iv6A29 LYS 185 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 2iv6A29 LYS 185 HD3 0.00 -0.01 0.15 -0.04 1.68 1.78 2iv6A29 LYS 185 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2iv6A29 LYS 185 HE3 0.00 -0.04 0.01 -0.04 2.99 2.93 2iv6A29 GLN 186 H 0.04 -0.17 0.00 -0.55 8.47 7.79 2iv6A29 GLN 186 HA 0.02 0.18 0.58 -0.75 4.36 4.38 2iv6A29 GLN 186 HB2 -0.01 0.05 0.01 -0.04 2.15 2.16 2iv6A29 GLN 186 HB3 -0.02 0.13 -0.40 -0.04 2.02 1.69 2iv6A29 GLN 186 HG2 -0.09 -0.17 -0.08 -0.04 2.40 2.01 2iv6A29 GLN 186 HG3 -0.03 -0.11 -0.46 -0.04 2.39 1.75 2iv6A29 GLN 186 HE21 -0.19 -0.06 -0.05 -0.04 6.97 6.62 2iv6A29 GLN 186 HE22 -0.09 0.03 -0.05 -0.04 7.69 7.53 2iv6A29 HIS 187 H 0.07 0.02 0.13 -0.55 8.41 8.08 2iv6A29 HIS 187 HA 0.05 0.01 0.34 -0.75 4.63 4.28 2iv6A29 HIS 187 HB2 0.01 -0.07 0.15 -0.04 3.26 3.32 2iv6A29 HIS 187 HB3 0.06 0.35 0.08 -0.04 3.20 3.65 2iv6A29 HIS 187 HD2 0.17 -0.16 0.09 -0.04 6.97 7.03 2iv6A29 HIS 187 HE1 -0.28 0.04 -0.03 -0.04 7.75 7.44 2iv6A29 THR 188 H 0.31 0.08 0.11 -0.55 8.28 8.23 2iv6A29 THR 188 HA 0.05 -0.09 0.43 -0.75 4.39 4.03 2iv6A29 THR 188 HB 0.05 0.03 -0.64 -0.04 4.32 3.73 2iv6A29 THR 188 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 2iv6A29 VAL 189 H 0.06 0.83 -0.46 -0.55 8.24 8.12 2iv6A29 VAL 189 HA 0.02 -0.07 0.13 -0.75 4.13 3.45 2iv6A29 VAL 189 HB 0.03 0.26 0.03 -0.04 2.12 2.40 2iv6A29 VAL 189 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 2iv6A29 VAL 189 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87 2iv6A29 THR 190 H 0.08 0.05 -0.49 -0.55 8.28 7.37 2iv6A29 THR 190 HA 0.03 0.09 0.19 -0.75 4.39 3.95 2iv6A29 THR 190 HB 0.06 0.05 -0.06 -0.04 4.32 4.34 2iv6A29 THR 190 HG23 0.09 -0.02 -0.14 -0.04 1.22 1.11 2iv6A29 THR 191 H 0.05 0.12 -0.51 -0.55 8.28 7.38 2iv6A29 THR 191 HA 0.02 0.04 0.46 -0.75 4.39 4.16 2iv6A29 THR 191 HB 0.02 0.04 0.14 -0.04 4.32 4.48 2iv6A29 THR 191 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.15 2iv6A29 THR 192 H 0.02 0.02 -0.06 -0.55 8.28 7.71 2iv6A29 THR 192 HA 0.01 0.16 0.57 -0.75 4.39 4.38 2iv6A29 THR 192 HB 0.01 -0.10 0.01 -0.04 4.32 4.20 2iv6A29 THR 192 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.11 2iv6A29 THR 193 H 0.01 0.26 0.21 -0.55 8.28 8.20 2iv6A29 THR 193 HA 0.01 0.05 0.37 -0.75 4.39 4.07 2iv6A29 THR 193 HB 0.01 0.22 -0.41 -0.04 4.32 4.09 2iv6A29 THR 193 HG23 0.00 -0.02 -0.16 -0.04 1.22 1.00 2iv6A29 LYS 194 H -0.01 0.12 -0.04 -0.55 8.42 7.94 2iv6A29 LYS 194 HA -0.01 0.08 0.32 -0.75 4.32 3.96 2iv6A29 LYS 194 HB2 -0.01 0.03 -0.49 -0.04 1.87 1.36 2iv6A29 LYS 194 HB3 -0.05 -0.03 0.12 -0.04 1.79 1.79 2iv6A29 LYS 194 HG2 -0.03 -0.08 0.04 -0.04 1.46 1.35 2iv6A29 LYS 194 HG3 -0.02 0.01 0.08 -0.04 1.46 1.49 2iv6A29 LYS 194 HD2 0.01 0.04 0.18 -0.04 1.69 1.88 2iv6A29 LYS 194 HD3 0.02 -0.02 0.16 -0.04 1.68 1.79 2iv6A29 LYS 194 HE2 0.04 -0.04 0.03 -0.04 2.99 2.99 2iv6A29 LYS 194 HE3 0.06 -0.06 0.02 -0.04 2.99 2.97 2iv6A29 GLY 195 H -0.01 0.15 0.02 -0.55 8.43 8.04 2iv6A29 GLY 195 HA2 -0.01 0.08 0.15 -0.51 4.01 3.72 2iv6A29 GLY 195 HA3 -0.03 0.27 0.70 -0.51 4.01 4.44