============================================================================= 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 4.233 -10.122 1.263 -99.200 -91.000 HIS 5 0.900 -4.629 -6.829 6.359 -99.200 -91.000 HIS 15 0.900 -0.120 -1.744 4.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv6A17 ASN 173 H 0.08 0.24 0.16 -0.55 8.53 8.47 2iv6A17 ASN 173 HA 0.20 -0.15 0.16 -0.75 4.76 4.22 2iv6A17 ASN 173 HB2 -0.00 0.08 -0.03 -0.04 2.88 2.88 2iv6A17 ASN 173 HB3 -0.01 -0.18 0.11 -0.04 2.79 2.67 2iv6A17 ASN 173 HD21 -0.28 0.06 0.02 -0.04 7.03 6.79 2iv6A17 ASN 173 HD22 -0.15 0.01 0.04 -0.04 7.74 7.60 2iv6A17 ASN 174 H 0.32 0.14 -0.03 -0.55 8.53 8.42 2iv6A17 ASN 174 HA -0.72 -0.06 0.37 -0.75 4.76 3.59 2iv6A17 ASN 174 HB2 0.02 -0.01 -0.37 -0.04 2.88 2.49 2iv6A17 ASN 174 HB3 -0.22 0.12 0.33 -0.04 2.79 2.97 2iv6A17 ASN 174 HD21 -0.47 0.04 -0.13 -0.04 7.03 6.44 2iv6A17 ASN 174 HD22 -0.29 0.04 0.02 -0.04 7.74 7.47 2iv6A17 PHE 175 H 0.16 0.65 -0.39 -0.55 8.34 8.21 2iv6A17 PHE 175 HA -0.01 0.21 0.52 -0.75 4.62 4.60 2iv6A17 PHE 175 HB2 0.04 0.07 0.19 -0.04 3.15 3.42 2iv6A17 PHE 175 HB3 0.03 0.01 0.13 -0.04 3.06 3.19 2iv6A17 PHE 175 HD2 0.01 0.02 0.05 -0.04 7.28 7.32 2iv6A17 PHE 175 HE2 0.00 0.02 0.01 -0.04 7.38 7.38 2iv6A17 PHE 175 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28 2iv6A17 VAL 176 H 0.26 0.20 0.06 -0.55 8.24 8.22 2iv6A17 VAL 176 HA 0.09 0.17 0.44 -0.75 4.13 4.07 2iv6A17 VAL 176 HB 0.13 -0.04 0.11 -0.04 2.12 2.28 2iv6A17 VAL 176 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.87 2iv6A17 VAL 176 HG23 0.04 0.03 0.06 -0.04 0.95 1.04 2iv6A17 HIS 177 H 0.30 0.06 -0.26 -0.55 8.41 7.96 2iv6A17 HIS 177 HA 0.06 0.17 0.30 -0.75 4.63 4.41 2iv6A17 HIS 177 HB2 0.15 -0.30 0.04 -0.04 3.26 3.11 2iv6A17 HIS 177 HB3 0.16 0.03 0.01 -0.04 3.20 3.36 2iv6A17 HIS 177 HD2 0.06 0.01 0.02 -0.04 6.97 7.02 2iv6A17 HIS 177 HE1 0.03 0.07 0.01 -0.04 7.75 7.82 2iv6A17 ASN 178 H 0.11 0.30 -1.32 -0.55 8.53 7.08 2iv6A17 ASN 178 HA 0.01 -0.11 0.35 -0.75 4.76 4.26 2iv6A17 ASN 178 HB2 0.01 0.35 0.30 -0.04 2.88 3.50 2iv6A17 ASN 178 HB3 0.05 0.04 0.18 -0.04 2.79 3.02 2iv6A17 ASN 178 HD21 0.03 0.04 0.01 -0.04 7.03 7.07 2iv6A17 ASN 178 HD22 0.01 0.01 -0.03 -0.04 7.74 7.68 2iv6A17 CYS 179 H 0.03 0.45 -0.09 -0.55 8.50 8.35 2iv6A17 CYS 179 HA 0.01 0.05 0.35 -0.75 4.58 4.24 2iv6A17 CYS 179 HB2 0.01 0.01 0.14 -0.04 2.97 3.08 2iv6A17 CYS 179 HB3 -0.00 0.05 0.07 -0.04 2.97 3.05 2iv6A17 VAL 180 H 0.03 0.26 -0.64 -0.55 8.24 7.34 2iv6A17 VAL 180 HA 0.02 0.15 0.69 -0.75 4.13 4.23 2iv6A17 VAL 180 HB 0.05 0.06 0.17 -0.04 2.12 2.37 2iv6A17 VAL 180 HG13 0.06 -0.02 0.03 -0.04 0.97 1.00 2iv6A17 VAL 180 HG23 -0.07 0.01 -0.04 -0.04 0.95 0.81 2iv6A17 ASN 181 H 0.06 0.42 0.17 -0.55 8.53 8.64 2iv6A17 ASN 181 HA 0.08 -0.07 0.49 -0.75 4.76 4.51 2iv6A17 ASN 181 HB2 0.04 -0.16 0.10 -0.04 2.88 2.82 2iv6A17 ASN 181 HB3 0.01 0.25 0.32 -0.04 2.79 3.33 2iv6A17 ASN 181 HD21 0.09 0.01 0.15 -0.04 7.03 7.24 2iv6A17 ASN 181 HD22 0.03 -0.06 -0.16 -0.04 7.74 7.50 2iv6A17 ILE 182 H 0.02 0.70 -0.00 -0.55 8.25 8.41 2iv6A17 ILE 182 HA 0.01 -0.01 0.27 -0.75 4.18 3.70 2iv6A17 ILE 182 HB 0.01 0.14 0.01 -0.04 1.89 2.01 2iv6A17 ILE 182 HG12 0.00 0.00 0.00 -0.04 1.49 1.46 2iv6A17 ILE 182 HG13 0.00 -0.08 0.02 -0.04 1.21 1.12 2iv6A17 ILE 182 HG23 0.01 0.00 -0.07 -0.04 0.93 0.83 2iv6A17 ILE 182 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 2iv6A17 THR 183 H 0.02 0.13 -0.99 -0.55 8.28 6.89 2iv6A17 THR 183 HA 0.01 0.09 0.58 -0.75 4.39 4.32 2iv6A17 THR 183 HB 0.02 0.22 0.17 -0.04 4.32 4.70 2iv6A17 THR 183 HG23 0.02 -0.02 -0.10 -0.04 1.22 1.07 2iv6A17 ILE 184 H 0.04 0.21 0.22 -0.55 8.25 8.16 2iv6A17 ILE 184 HA 0.03 0.09 0.50 -0.75 4.18 4.04 2iv6A17 ILE 184 HB 0.06 -0.16 0.28 -0.04 1.89 2.03 2iv6A17 ILE 184 HG12 0.04 0.01 0.04 -0.04 1.49 1.54 2iv6A17 ILE 184 HG13 0.04 0.07 0.05 -0.04 1.21 1.34 2iv6A17 ILE 184 HG23 0.04 -0.09 -0.06 -0.04 0.93 0.78 2iv6A17 ILE 184 HD13 0.08 -0.04 -0.02 -0.04 0.88 0.86 2iv6A17 LYS 185 H 0.03 0.66 0.09 -0.55 8.42 8.65 2iv6A17 LYS 185 HA 0.01 -0.10 0.15 -0.75 4.32 3.64 2iv6A17 LYS 185 HB2 0.01 0.22 -0.58 -0.04 1.87 1.48 2iv6A17 LYS 185 HB3 0.01 -0.03 0.24 -0.04 1.79 1.96 2iv6A17 LYS 185 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.34 2iv6A17 LYS 185 HG3 0.01 0.06 -0.04 -0.04 1.46 1.45 2iv6A17 LYS 185 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 2iv6A17 LYS 185 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2iv6A17 LYS 185 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.88 2iv6A17 LYS 185 HE3 -0.00 -0.10 -0.10 -0.04 2.99 2.74 2iv6A17 GLN 186 H 0.05 -0.22 -0.07 -0.55 8.47 7.68 2iv6A17 GLN 186 HA 0.02 0.27 0.69 -0.75 4.36 4.59 2iv6A17 GLN 186 HB2 0.04 -0.08 -0.15 -0.04 2.15 1.91 2iv6A17 GLN 186 HB3 0.03 -0.01 -0.08 -0.04 2.02 1.91 2iv6A17 GLN 186 HG2 0.01 -0.04 0.03 -0.04 2.40 2.37 2iv6A17 GLN 186 HG3 0.02 0.40 -0.08 -0.04 2.39 2.68 2iv6A17 GLN 186 HE21 0.01 0.34 -0.11 -0.04 6.97 7.17 2iv6A17 GLN 186 HE22 0.01 -0.06 -0.01 -0.04 7.69 7.59 2iv6A17 HIS 187 H 0.13 0.06 0.09 -0.55 8.41 8.15 2iv6A17 HIS 187 HA -0.02 0.19 0.37 -0.75 4.63 4.42 2iv6A17 HIS 187 HB2 -0.01 0.12 0.15 -0.04 3.26 3.48 2iv6A17 HIS 187 HB3 0.01 -0.10 0.24 -0.04 3.20 3.30 2iv6A17 HIS 187 HD2 0.00 -0.03 0.03 -0.04 6.97 6.93 2iv6A17 HIS 187 HE1 -0.06 0.10 -0.11 -0.04 7.75 7.63 2iv6A17 THR 188 H -0.35 0.08 0.10 -0.55 8.28 7.56 2iv6A17 THR 188 HA -0.35 0.01 0.35 -0.75 4.39 3.64 2iv6A17 THR 188 HB -0.13 -0.05 0.06 -0.04 4.32 4.15 2iv6A17 THR 188 HG23 -0.14 0.05 -0.02 -0.04 1.22 1.06 2iv6A17 VAL 189 H -0.03 -0.20 -1.01 -0.55 8.24 6.46 2iv6A17 VAL 189 HA -0.03 0.04 0.14 -0.75 4.13 3.53 2iv6A17 VAL 189 HB 0.01 -0.16 -0.42 -0.04 2.12 1.50 2iv6A17 VAL 189 HG13 0.00 0.04 -0.23 -0.04 0.97 0.73 2iv6A17 VAL 189 HG23 -0.00 -0.06 -0.25 -0.04 0.95 0.59 2iv6A17 THR 190 H 0.02 0.76 0.03 -0.55 8.28 8.54 2iv6A17 THR 190 HA 0.00 -0.02 0.36 -0.75 4.39 3.97 2iv6A17 THR 190 HB 0.04 0.15 0.23 -0.04 4.32 4.70 2iv6A17 THR 190 HG23 0.05 -0.07 -0.11 -0.04 1.22 1.05 2iv6A17 THR 191 H -0.04 0.10 -0.49 -0.55 8.28 7.30 2iv6A17 THR 191 HA -0.03 0.14 0.82 -0.75 4.39 4.57 2iv6A17 THR 191 HB -0.08 -0.08 0.09 -0.04 4.32 4.22 2iv6A17 THR 191 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 2iv6A17 THR 192 H -0.11 -0.01 0.20 -0.55 8.28 7.81 2iv6A17 THR 192 HA -0.08 -0.11 0.33 -0.75 4.39 3.78 2iv6A17 THR 192 HB -0.04 0.13 0.30 -0.04 4.32 4.67 2iv6A17 THR 192 HG23 -0.03 -0.06 0.02 -0.04 1.22 1.11 2iv6A17 THR 193 H -0.07 -0.05 -0.65 -0.55 8.28 6.96 2iv6A17 THR 193 HA -0.04 0.19 0.60 -0.75 4.39 4.39 2iv6A17 THR 193 HB -0.03 0.13 -0.03 -0.04 4.32 4.35 2iv6A17 THR 193 HG23 -0.04 -0.03 -0.16 -0.04 1.22 0.94 2iv6A17 LYS 194 H -0.03 0.28 0.10 -0.55 8.42 8.22 2iv6A17 LYS 194 HA -0.06 -0.04 0.37 -0.75 4.32 3.84 2iv6A17 LYS 194 HB2 -0.08 0.22 -0.44 -0.04 1.87 1.54 2iv6A17 LYS 194 HB3 0.01 0.01 -0.10 -0.04 1.79 1.67 2iv6A17 LYS 194 HG2 0.05 -0.01 -0.00 -0.04 1.46 1.46 2iv6A17 LYS 194 HG3 0.07 -0.10 0.04 -0.04 1.46 1.44 2iv6A17 LYS 194 HD2 -0.29 0.37 0.21 -0.04 1.69 1.94 2iv6A17 LYS 194 HD3 -0.89 -0.07 0.03 -0.04 1.68 0.71 2iv6A17 LYS 194 HE2 0.01 -0.14 0.08 -0.04 2.99 2.89 2iv6A17 LYS 194 HE3 -0.11 0.01 -0.01 -0.04 2.99 2.85 2iv6A17 GLY 195 H 0.02 0.09 0.03 -0.55 8.43 8.03 2iv6A17 GLY 195 HA2 0.01 0.24 0.63 -0.51 4.01 4.39 2iv6A17 GLY 195 HA3 0.03 0.07 0.16 -0.51 4.01 3.76