============================================================================= 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 0.097 -13.029 -1.364 -99.200 -91.000 HIS 5 0.900 -1.584 -4.243 -2.268 -99.200 -91.000 HIS 15 0.900 -1.531 -2.347 3.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv6A13 ASN 173 H 0.21 0.22 0.09 -0.55 8.53 8.50 2iv6A13 ASN 173 HA -0.02 0.04 0.14 -0.75 4.76 4.17 2iv6A13 ASN 173 HB2 -0.00 -0.10 0.05 -0.04 2.88 2.79 2iv6A13 ASN 173 HB3 0.02 0.11 0.06 -0.04 2.79 2.93 2iv6A13 ASN 173 HD21 0.04 0.06 0.02 -0.04 7.03 7.11 2iv6A13 ASN 173 HD22 0.07 0.06 0.00 -0.04 7.74 7.83 2iv6A13 ASN 174 H -0.15 0.24 0.09 -0.55 8.53 8.16 2iv6A13 ASN 174 HA -0.48 -0.04 0.38 -0.75 4.76 3.86 2iv6A13 ASN 174 HB2 -0.25 0.12 -0.02 -0.04 2.88 2.68 2iv6A13 ASN 174 HB3 -0.25 0.07 0.11 -0.04 2.79 2.67 2iv6A13 ASN 174 HD21 0.01 0.09 -0.01 -0.04 7.03 7.08 2iv6A13 ASN 174 HD22 -0.04 0.12 0.01 -0.04 7.74 7.79 2iv6A13 PHE 175 H 0.12 0.15 -0.11 -0.55 8.34 7.94 2iv6A13 PHE 175 HA -0.01 0.12 0.35 -0.75 4.62 4.33 2iv6A13 PHE 175 HB2 -0.03 0.00 0.10 -0.04 3.15 3.17 2iv6A13 PHE 175 HB3 -0.00 0.00 0.00 -0.04 3.06 3.02 2iv6A13 PHE 175 HD2 -0.01 -0.02 -0.03 -0.04 7.28 7.19 2iv6A13 PHE 175 HE2 0.00 0.03 -0.01 -0.04 7.38 7.36 2iv6A13 PHE 175 HZ 0.00 0.03 -0.01 -0.04 7.32 7.31 2iv6A13 VAL 176 H 0.17 0.06 -0.29 -0.55 8.24 7.63 2iv6A13 VAL 176 HA 0.07 0.11 0.41 -0.75 4.13 3.96 2iv6A13 VAL 176 HB 0.14 -0.03 0.10 -0.04 2.12 2.28 2iv6A13 VAL 176 HG13 0.11 -0.00 -0.04 -0.04 0.97 1.00 2iv6A13 VAL 176 HG23 0.11 0.02 0.01 -0.04 0.95 1.05 2iv6A13 HIS 177 H 0.18 0.56 -0.54 -0.55 8.41 8.07 2iv6A13 HIS 177 HA 0.23 -0.09 0.53 -0.75 4.63 4.56 2iv6A13 HIS 177 HB2 0.15 -0.21 0.19 -0.04 3.26 3.36 2iv6A13 HIS 177 HB3 -0.17 0.04 0.20 -0.04 3.20 3.23 2iv6A13 HIS 177 HD2 -0.03 0.11 -0.22 -0.04 6.97 6.78 2iv6A13 HIS 177 HE1 -0.00 0.07 -0.02 -0.04 7.75 7.75 2iv6A13 ASN 178 H 0.12 0.63 -0.49 -0.55 8.53 8.25 2iv6A13 ASN 178 HA -0.10 0.06 0.47 -0.75 4.76 4.44 2iv6A13 ASN 178 HB2 -0.06 -0.04 0.15 -0.04 2.88 2.89 2iv6A13 ASN 178 HB3 -0.14 0.16 0.15 -0.04 2.79 2.92 2iv6A13 ASN 178 HD21 -0.12 0.01 -0.17 -0.04 7.03 6.71 2iv6A13 ASN 178 HD22 -0.09 -0.01 -0.04 -0.04 7.74 7.56 2iv6A13 CYS 179 H 0.01 0.39 -0.33 -0.55 8.50 8.02 2iv6A13 CYS 179 HA -0.03 0.23 0.84 -0.75 4.58 4.86 2iv6A13 CYS 179 HB2 -0.03 -0.03 -0.09 -0.04 2.97 2.79 2iv6A13 CYS 179 HB3 0.00 0.02 0.05 -0.04 2.97 3.00 2iv6A13 VAL 180 H 0.01 -0.04 -0.14 -0.55 8.24 7.52 2iv6A13 VAL 180 HA -0.01 0.30 0.96 -0.75 4.13 4.62 2iv6A13 VAL 180 HB 0.17 -0.12 0.07 -0.04 2.12 2.19 2iv6A13 VAL 180 HG13 -0.08 0.00 -0.05 -0.04 0.97 0.80 2iv6A13 VAL 180 HG23 0.06 0.01 -0.32 -0.04 0.95 0.66 2iv6A13 ASN 181 H -0.00 0.37 0.40 -0.55 8.53 8.76 2iv6A13 ASN 181 HA 0.02 -0.06 0.38 -0.75 4.76 4.34 2iv6A13 ASN 181 HB2 -0.49 -0.11 0.28 -0.04 2.88 2.51 2iv6A13 ASN 181 HB3 -0.55 0.19 0.04 -0.04 2.79 2.43 2iv6A13 ASN 181 HD21 -0.14 0.05 -0.08 -0.04 7.03 6.82 2iv6A13 ASN 181 HD22 -0.02 0.79 -0.01 -0.04 7.74 8.46 2iv6A13 ILE 182 H -0.08 0.06 -0.78 -0.55 8.25 6.90 2iv6A13 ILE 182 HA -0.07 0.13 0.43 -0.75 4.18 3.91 2iv6A13 ILE 182 HB -0.05 -0.01 -0.21 -0.04 1.89 1.58 2iv6A13 ILE 182 HG12 -0.06 0.07 -0.01 -0.04 1.49 1.44 2iv6A13 ILE 182 HG13 -0.08 -0.00 -0.04 -0.04 1.21 1.05 2iv6A13 ILE 182 HG23 -0.03 0.01 -0.02 -0.04 0.93 0.85 2iv6A13 ILE 182 HD13 -0.13 -0.05 -0.26 -0.04 0.88 0.39 2iv6A13 THR 183 H -0.04 0.63 -0.32 -0.55 8.28 8.00 2iv6A13 THR 183 HA -0.02 0.21 0.84 -0.75 4.39 4.66 2iv6A13 THR 183 HB -0.03 0.05 0.07 -0.04 4.32 4.38 2iv6A13 THR 183 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.18 2iv6A13 ILE 184 H -0.03 -0.02 -0.01 -0.55 8.25 7.64 2iv6A13 ILE 184 HA -0.02 0.25 0.85 -0.75 4.18 4.51 2iv6A13 ILE 184 HB -0.01 -0.15 -0.07 -0.04 1.89 1.62 2iv6A13 ILE 184 HG12 -0.06 0.07 -0.07 -0.04 1.49 1.40 2iv6A13 ILE 184 HG13 -0.05 0.02 -0.25 -0.04 1.21 0.89 2iv6A13 ILE 184 HG23 -0.00 -0.04 -0.28 -0.04 0.93 0.57 2iv6A13 ILE 184 HD13 -0.19 -0.03 -0.11 -0.04 0.88 0.50 2iv6A13 LYS 185 H -0.02 0.52 0.13 -0.55 8.42 8.50 2iv6A13 LYS 185 HA -0.02 0.12 0.42 -0.75 4.32 4.08 2iv6A13 LYS 185 HB2 -0.01 0.03 -0.49 -0.04 1.87 1.36 2iv6A13 LYS 185 HB3 0.00 0.07 0.30 -0.04 1.79 2.12 2iv6A13 LYS 185 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 2iv6A13 LYS 185 HG3 -0.00 -0.06 0.05 -0.04 1.46 1.41 2iv6A13 LYS 185 HD2 -0.01 0.04 -0.13 -0.04 1.69 1.55 2iv6A13 LYS 185 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2iv6A13 LYS 185 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.90 2iv6A13 LYS 185 HE3 -0.02 -0.05 0.06 -0.04 2.99 2.94 2iv6A13 GLN 186 H 0.03 0.37 -0.85 -0.55 8.47 7.47 2iv6A13 GLN 186 HA 0.07 0.14 0.91 -0.75 4.36 4.72 2iv6A13 GLN 186 HB2 0.04 0.04 0.14 -0.04 2.15 2.33 2iv6A13 GLN 186 HB3 0.05 -0.00 0.01 -0.04 2.02 2.04 2iv6A13 GLN 186 HG2 0.02 0.02 -0.10 -0.04 2.40 2.31 2iv6A13 GLN 186 HG3 0.02 -0.04 -0.76 -0.04 2.39 1.57 2iv6A13 GLN 186 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2iv6A13 GLN 186 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 2iv6A13 HIS 187 H 0.22 0.15 -0.10 -0.55 8.41 8.14 2iv6A13 HIS 187 HA 0.05 0.30 0.71 -0.75 4.63 4.94 2iv6A13 HIS 187 HB2 0.06 0.03 -0.00 -0.04 3.26 3.31 2iv6A13 HIS 187 HB3 0.25 -0.05 0.22 -0.04 3.20 3.56 2iv6A13 HIS 187 HD2 0.05 0.04 -0.41 -0.04 6.97 6.60 2iv6A13 HIS 187 HE1 0.06 0.00 -0.11 -0.04 7.75 7.65 2iv6A13 THR 188 H -0.12 0.15 0.10 -0.55 8.28 7.86 2iv6A13 THR 188 HA -0.16 0.04 0.33 -0.75 4.39 3.86 2iv6A13 THR 188 HB -0.32 0.03 0.14 -0.04 4.32 4.13 2iv6A13 THR 188 HG23 -0.12 0.02 -0.12 -0.04 1.22 0.95 2iv6A13 VAL 189 H 0.09 -0.08 -0.87 -0.55 8.24 6.83 2iv6A13 VAL 189 HA 0.02 0.04 0.16 -0.75 4.13 3.60 2iv6A13 VAL 189 HB 0.08 -0.09 -0.23 -0.04 2.12 1.84 2iv6A13 VAL 189 HG13 0.03 0.04 -0.15 -0.04 0.97 0.85 2iv6A13 VAL 189 HG23 0.06 0.01 -0.01 -0.04 0.95 0.96 2iv6A13 THR 190 H 0.08 0.84 -0.53 -0.55 8.28 8.13 2iv6A13 THR 190 HA 0.04 0.02 0.30 -0.75 4.39 4.00 2iv6A13 THR 190 HB 0.05 -0.03 0.00 -0.04 4.32 4.31 2iv6A13 THR 190 HG23 0.13 -0.03 -0.01 -0.04 1.22 1.27 2iv6A13 THR 191 H 0.01 0.17 -0.05 -0.55 8.28 7.87 2iv6A13 THR 191 HA 0.01 0.23 0.92 -0.75 4.39 4.79 2iv6A13 THR 191 HB -0.00 -0.14 0.09 -0.04 4.32 4.23 2iv6A13 THR 191 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 2iv6A13 THR 192 H -0.02 0.13 0.08 -0.55 8.28 7.92 2iv6A13 THR 192 HA -0.02 -0.04 0.22 -0.75 4.39 3.79 2iv6A13 THR 192 HB -0.00 0.15 0.28 -0.04 4.32 4.71 2iv6A13 THR 192 HG23 0.00 -0.03 0.02 -0.04 1.22 1.17 2iv6A13 THR 193 H -0.01 -0.06 -0.67 -0.55 8.28 6.98 2iv6A13 THR 193 HA -0.01 0.12 0.38 -0.75 4.39 4.13 2iv6A13 THR 193 HB -0.01 -0.12 0.09 -0.04 4.32 4.24 2iv6A13 THR 193 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.03 2iv6A13 LYS 194 H -0.02 -0.04 -0.01 -0.55 8.42 7.80 2iv6A13 LYS 194 HA -0.02 -0.01 0.32 -0.75 4.32 3.85 2iv6A13 LYS 194 HB2 -0.03 -0.09 0.11 -0.04 1.87 1.82 2iv6A13 LYS 194 HB3 -0.04 0.02 -0.06 -0.04 1.79 1.67 2iv6A13 LYS 194 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 2iv6A13 LYS 194 HG3 -0.03 0.02 0.08 -0.04 1.46 1.49 2iv6A13 LYS 194 HD2 -0.02 -0.06 0.06 -0.04 1.69 1.64 2iv6A13 LYS 194 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 2iv6A13 LYS 194 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 2iv6A13 LYS 194 HE3 -0.01 0.02 0.00 -0.04 2.99 2.95 2iv6A13 GLY 195 H -0.03 0.03 0.09 -0.55 8.43 7.97 2iv6A13 GLY 195 HA2 -0.02 0.11 0.19 -0.51 4.01 3.78 2iv6A13 GLY 195 HA3 -0.03 0.24 0.68 -0.51 4.01 4.39