============================================================================= 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 2.281 -11.557 -3.126 -99.200 -91.000 HIS 5 0.900 -1.100 -6.056 5.453 -99.200 -91.000 HIS 15 0.900 -0.397 -1.745 1.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv6A16 ASN 173 H 0.01 0.25 0.17 -0.55 8.53 8.41 2iv6A16 ASN 173 HA 0.10 -0.20 0.16 -0.75 4.76 4.06 2iv6A16 ASN 173 HB2 -0.18 0.18 -0.01 -0.04 2.88 2.83 2iv6A16 ASN 173 HB3 -0.22 -0.21 0.10 -0.04 2.79 2.42 2iv6A16 ASN 173 HD21 -0.15 -0.14 -0.30 -0.04 7.03 6.40 2iv6A16 ASN 173 HD22 -0.10 0.04 -0.02 -0.04 7.74 7.61 2iv6A16 ASN 174 H -0.28 0.12 -0.02 -0.55 8.53 7.80 2iv6A16 ASN 174 HA -0.32 -0.06 0.36 -0.75 4.76 3.99 2iv6A16 ASN 174 HB2 -0.16 0.03 -0.25 -0.04 2.88 2.46 2iv6A16 ASN 174 HB3 -0.06 0.15 0.40 -0.04 2.79 3.24 2iv6A16 ASN 174 HD21 -0.11 0.04 -0.01 -0.04 7.03 6.91 2iv6A16 ASN 174 HD22 -0.16 0.04 -0.04 -0.04 7.74 7.53 2iv6A16 PHE 175 H 0.21 0.74 -0.27 -0.55 8.34 8.47 2iv6A16 PHE 175 HA 0.00 0.18 0.49 -0.75 4.62 4.54 2iv6A16 PHE 175 HB2 0.01 0.10 0.20 -0.04 3.15 3.42 2iv6A16 PHE 175 HB3 0.02 -0.00 0.12 -0.04 3.06 3.16 2iv6A16 PHE 175 HD2 -0.00 0.03 0.05 -0.04 7.28 7.32 2iv6A16 PHE 175 HE2 -0.01 0.02 0.01 -0.04 7.38 7.37 2iv6A16 PHE 175 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 2iv6A16 VAL 176 H 0.25 0.21 0.05 -0.55 8.24 8.20 2iv6A16 VAL 176 HA 0.11 0.16 0.43 -0.75 4.13 4.07 2iv6A16 VAL 176 HB 0.13 -0.03 0.11 -0.04 2.12 2.29 2iv6A16 VAL 176 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 2iv6A16 VAL 176 HG23 0.07 0.03 0.05 -0.04 0.95 1.06 2iv6A16 HIS 177 H 0.31 0.09 -0.24 -0.55 8.41 8.03 2iv6A16 HIS 177 HA 0.10 0.14 0.27 -0.75 4.63 4.38 2iv6A16 HIS 177 HB2 0.13 -0.28 0.02 -0.04 3.26 3.09 2iv6A16 HIS 177 HB3 0.41 0.03 -0.01 -0.04 3.20 3.59 2iv6A16 HIS 177 HD2 0.08 0.01 0.01 -0.04 6.97 7.03 2iv6A16 HIS 177 HE1 0.06 0.06 -0.01 -0.04 7.75 7.82 2iv6A16 ASN 178 H 0.13 0.24 -1.38 -0.55 8.53 6.98 2iv6A16 ASN 178 HA 0.08 -0.09 0.31 -0.75 4.76 4.31 2iv6A16 ASN 178 HB2 0.00 0.35 0.27 -0.04 2.88 3.46 2iv6A16 ASN 178 HB3 0.05 0.04 0.17 -0.04 2.79 3.00 2iv6A16 ASN 178 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 2iv6A16 ASN 178 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.65 2iv6A16 CYS 179 H 0.05 0.49 -0.09 -0.55 8.50 8.41 2iv6A16 CYS 179 HA 0.02 0.03 0.33 -0.75 4.58 4.22 2iv6A16 CYS 179 HB2 0.02 0.00 0.13 -0.04 2.97 3.08 2iv6A16 CYS 179 HB3 0.01 0.04 0.07 -0.04 2.97 3.04 2iv6A16 VAL 180 H 0.05 0.32 -0.47 -0.55 8.24 7.59 2iv6A16 VAL 180 HA 0.01 0.10 0.58 -0.75 4.13 4.07 2iv6A16 VAL 180 HB 0.07 0.10 0.16 -0.04 2.12 2.42 2iv6A16 VAL 180 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.87 2iv6A16 VAL 180 HG23 -0.07 -0.03 -0.02 -0.04 0.95 0.79 2iv6A16 ASN 181 H 0.14 0.48 0.12 -0.55 8.53 8.72 2iv6A16 ASN 181 HA 0.11 -0.08 0.34 -0.75 4.76 4.38 2iv6A16 ASN 181 HB2 0.19 -0.12 0.07 -0.04 2.88 2.98 2iv6A16 ASN 181 HB3 0.07 0.21 0.19 -0.04 2.79 3.23 2iv6A16 ASN 181 HD21 0.01 0.10 0.01 -0.04 7.03 7.11 2iv6A16 ASN 181 HD22 0.03 0.02 -0.06 -0.04 7.74 7.69 2iv6A16 ILE 182 H 0.04 0.64 -0.19 -0.55 8.25 8.19 2iv6A16 ILE 182 HA 0.02 -0.01 0.29 -0.75 4.18 3.73 2iv6A16 ILE 182 HB 0.02 0.25 0.05 -0.04 1.89 2.17 2iv6A16 ILE 182 HG12 0.01 -0.02 0.01 -0.04 1.49 1.45 2iv6A16 ILE 182 HG13 0.01 -0.04 0.03 -0.04 1.21 1.18 2iv6A16 ILE 182 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.84 2iv6A16 ILE 182 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 2iv6A16 THR 183 H 0.02 0.44 -0.78 -0.55 8.28 7.41 2iv6A16 THR 183 HA 0.01 0.11 0.77 -0.75 4.39 4.53 2iv6A16 THR 183 HB 0.01 0.17 0.19 -0.04 4.32 4.64 2iv6A16 THR 183 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.11 2iv6A16 ILE 184 H 0.02 0.28 0.21 -0.55 8.25 8.20 2iv6A16 ILE 184 HA -0.01 0.05 0.43 -0.75 4.18 3.90 2iv6A16 ILE 184 HB 0.03 -0.13 0.02 -0.04 1.89 1.77 2iv6A16 ILE 184 HG12 -0.01 0.24 -0.22 -0.04 1.49 1.46 2iv6A16 ILE 184 HG13 -0.13 -0.11 -0.11 -0.04 1.21 0.82 2iv6A16 ILE 184 HG23 -0.04 -0.04 -0.15 -0.04 0.93 0.65 2iv6A16 ILE 184 HD13 -0.04 0.00 -0.06 -0.04 0.88 0.74 2iv6A16 LYS 185 H 0.03 1.05 -0.18 -0.55 8.42 8.76 2iv6A16 LYS 185 HA 0.02 0.05 0.25 -0.75 4.32 3.87 2iv6A16 LYS 185 HB2 0.01 0.16 -0.48 -0.04 1.87 1.52 2iv6A16 LYS 185 HB3 0.01 -0.02 0.24 -0.04 1.79 1.98 2iv6A16 LYS 185 HG2 0.01 0.05 -0.02 -0.04 1.46 1.46 2iv6A16 LYS 185 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 2iv6A16 LYS 185 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.60 2iv6A16 LYS 185 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 2iv6A16 LYS 185 HE2 0.01 0.11 0.04 -0.04 2.99 3.11 2iv6A16 LYS 185 HE3 0.01 -0.04 0.03 -0.04 2.99 2.94 2iv6A16 GLN 186 H 0.03 0.47 -0.71 -0.55 8.47 7.71 2iv6A16 GLN 186 HA 0.04 0.13 0.85 -0.75 4.36 4.62 2iv6A16 GLN 186 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 2iv6A16 GLN 186 HB3 0.02 0.06 -0.11 -0.04 2.02 1.95 2iv6A16 GLN 186 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 2iv6A16 GLN 186 HG3 0.02 0.09 0.12 -0.04 2.39 2.58 2iv6A16 GLN 186 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 2iv6A16 GLN 186 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2iv6A16 HIS 187 H 0.12 0.15 -0.15 -0.55 8.41 7.98 2iv6A16 HIS 187 HA 0.00 0.26 0.66 -0.75 4.63 4.80 2iv6A16 HIS 187 HB2 0.02 0.05 0.02 -0.04 3.26 3.32 2iv6A16 HIS 187 HB3 0.01 -0.03 0.16 -0.04 3.20 3.30 2iv6A16 HIS 187 HD2 0.12 0.05 -0.14 -0.04 6.97 6.94 2iv6A16 HIS 187 HE1 -0.10 0.11 -0.04 -0.04 7.75 7.69 2iv6A16 THR 188 H -0.34 0.10 0.07 -0.55 8.28 7.56 2iv6A16 THR 188 HA -0.14 0.05 0.16 -0.75 4.39 3.70 2iv6A16 THR 188 HB -0.18 -0.01 0.05 -0.04 4.32 4.14 2iv6A16 THR 188 HG23 -0.11 0.06 -0.10 -0.04 1.22 1.02 2iv6A16 VAL 189 H 0.00 -0.16 -0.96 -0.55 8.24 6.58 2iv6A16 VAL 189 HA -0.02 0.03 0.19 -0.75 4.13 3.57 2iv6A16 VAL 189 HB 0.02 0.00 -0.19 -0.04 2.12 1.92 2iv6A16 VAL 189 HG13 0.00 0.02 -0.13 -0.04 0.97 0.83 2iv6A16 VAL 189 HG23 0.00 -0.03 -0.03 -0.04 0.95 0.85 2iv6A16 THR 190 H 0.04 0.51 -0.35 -0.55 8.28 7.94 2iv6A16 THR 190 HA 0.01 -0.00 0.32 -0.75 4.39 3.96 2iv6A16 THR 190 HB 0.03 0.03 0.06 -0.04 4.32 4.39 2iv6A16 THR 190 HG23 0.07 0.01 -0.13 -0.04 1.22 1.13 2iv6A16 THR 191 H 0.01 -0.05 -0.18 -0.55 8.28 7.52 2iv6A16 THR 191 HA -0.01 0.21 0.57 -0.75 4.39 4.41 2iv6A16 THR 191 HB 0.00 -0.27 0.07 -0.04 4.32 4.08 2iv6A16 THR 191 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.16 2iv6A16 THR 192 H 0.00 0.00 0.04 -0.55 8.28 7.78 2iv6A16 THR 192 HA -0.03 0.09 0.45 -0.75 4.39 4.15 2iv6A16 THR 192 HB -0.01 -0.09 -0.11 -0.04 4.32 4.07 2iv6A16 THR 192 HG23 -0.01 0.03 -0.23 -0.04 1.22 0.96 2iv6A16 THR 193 H 0.00 0.11 0.07 -0.55 8.28 7.91 2iv6A16 THR 193 HA 0.00 0.05 0.33 -0.75 4.39 4.02 2iv6A16 THR 193 HB 0.02 0.02 -0.16 -0.04 4.32 4.16 2iv6A16 THR 193 HG23 0.01 0.03 -0.00 -0.04 1.22 1.22 2iv6A16 LYS 194 H 0.01 0.03 0.19 -0.55 8.42 8.10 2iv6A16 LYS 194 HA -0.01 -0.06 0.39 -0.75 4.32 3.88 2iv6A16 LYS 194 HB2 0.02 0.00 0.19 -0.04 1.87 2.04 2iv6A16 LYS 194 HB3 -0.10 -0.02 0.06 -0.04 1.79 1.69 2iv6A16 LYS 194 HG2 -0.00 0.00 0.08 -0.04 1.46 1.50 2iv6A16 LYS 194 HG3 -0.01 -0.00 0.08 -0.04 1.46 1.49 2iv6A16 LYS 194 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 2iv6A16 LYS 194 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.60 2iv6A16 LYS 194 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 2iv6A16 LYS 194 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2iv6A16 GLY 195 H -0.01 0.03 0.16 -0.55 8.43 8.07 2iv6A16 GLY 195 HA2 -0.01 0.15 0.29 -0.51 4.01 3.92 2iv6A16 GLY 195 HA3 -0.01 0.01 0.20 -0.51 4.01 3.70