============================================================================= 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 -0.813 -12.694 -4.572 -99.200 -91.000 HIS 5 0.900 0.534 -6.350 3.592 -99.200 -91.000 HIS 15 0.900 -1.306 -2.161 3.376 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv6A4 ASN 173 H -0.12 0.20 0.16 -0.55 8.53 8.21 2iv6A4 ASN 173 HA -0.79 -0.10 0.20 -0.75 4.76 3.32 2iv6A4 ASN 173 HB2 -0.20 0.07 0.01 -0.04 2.88 2.71 2iv6A4 ASN 173 HB3 -0.46 -0.07 0.04 -0.04 2.79 2.26 2iv6A4 ASN 173 HD21 -0.11 -0.01 0.06 -0.04 7.03 6.92 2iv6A4 ASN 173 HD22 -0.07 0.05 0.03 -0.04 7.74 7.71 2iv6A4 ASN 174 H -0.55 0.13 0.05 -0.55 8.53 7.62 2iv6A4 ASN 174 HA -0.09 -0.08 0.36 -0.75 4.76 4.20 2iv6A4 ASN 174 HB2 -0.07 0.02 -0.26 -0.04 2.88 2.52 2iv6A4 ASN 174 HB3 0.02 0.20 0.41 -0.04 2.79 3.38 2iv6A4 ASN 174 HD21 0.04 0.07 -0.02 -0.04 7.03 7.08 2iv6A4 ASN 174 HD22 0.02 0.04 -0.05 -0.04 7.74 7.71 2iv6A4 PHE 175 H 0.14 0.78 -0.26 -0.55 8.34 8.45 2iv6A4 PHE 175 HA -0.01 0.13 0.38 -0.75 4.62 4.36 2iv6A4 PHE 175 HB2 -0.04 0.16 0.15 -0.04 3.15 3.38 2iv6A4 PHE 175 HB3 -0.01 -0.11 0.09 -0.04 3.06 2.99 2iv6A4 PHE 175 HD2 -0.01 -0.02 -0.01 -0.04 7.28 7.20 2iv6A4 PHE 175 HE2 -0.00 0.02 -0.00 -0.04 7.38 7.35 2iv6A4 PHE 175 HZ -0.00 0.02 0.00 -0.04 7.32 7.30 2iv6A4 VAL 176 H 0.22 0.14 -0.10 -0.55 8.24 7.96 2iv6A4 VAL 176 HA 0.08 0.19 0.51 -0.75 4.13 4.16 2iv6A4 VAL 176 HB 0.24 -0.05 0.06 -0.04 2.12 2.33 2iv6A4 VAL 176 HG13 0.08 0.02 -0.05 -0.04 0.97 0.97 2iv6A4 VAL 176 HG23 0.17 0.04 0.01 -0.04 0.95 1.12 2iv6A4 HIS 177 H 0.28 -0.03 -0.31 -0.55 8.41 7.81 2iv6A4 HIS 177 HA 0.02 0.17 0.33 -0.75 4.63 4.39 2iv6A4 HIS 177 HB2 -0.25 -0.18 0.07 -0.04 3.26 2.86 2iv6A4 HIS 177 HB3 -0.66 0.04 0.07 -0.04 3.20 2.62 2iv6A4 HIS 177 HD2 -0.02 -0.10 -0.03 -0.04 6.97 6.77 2iv6A4 HIS 177 HE1 -0.03 0.11 0.00 -0.04 7.75 7.79 2iv6A4 ASN 178 H 0.06 0.32 -0.95 -0.55 8.53 7.42 2iv6A4 ASN 178 HA 0.04 -0.08 0.36 -0.75 4.76 4.32 2iv6A4 ASN 178 HB2 -0.06 0.23 0.25 -0.04 2.88 3.25 2iv6A4 ASN 178 HB3 -0.07 0.04 0.13 -0.04 2.79 2.86 2iv6A4 ASN 178 HD21 -0.14 0.05 0.01 -0.04 7.03 6.91 2iv6A4 ASN 178 HD22 -0.07 -0.00 -0.04 -0.04 7.74 7.59 2iv6A4 CYS 179 H 0.01 0.41 -0.17 -0.55 8.50 8.20 2iv6A4 CYS 179 HA -0.00 0.05 0.32 -0.75 4.58 4.19 2iv6A4 CYS 179 HB2 -0.00 0.01 0.14 -0.04 2.97 3.08 2iv6A4 CYS 179 HB3 0.02 0.07 0.07 -0.04 2.97 3.08 2iv6A4 VAL 180 H 0.09 0.44 -0.73 -0.55 8.24 7.49 2iv6A4 VAL 180 HA 0.03 0.14 0.89 -0.75 4.13 4.45 2iv6A4 VAL 180 HB 0.24 0.08 0.16 -0.04 2.12 2.55 2iv6A4 VAL 180 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.77 2iv6A4 VAL 180 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 2iv6A4 ASN 181 H 0.13 0.54 0.32 -0.55 8.53 8.98 2iv6A4 ASN 181 HA 0.15 -0.11 0.26 -0.75 4.76 4.31 2iv6A4 ASN 181 HB2 0.10 -0.09 -0.07 -0.04 2.88 2.78 2iv6A4 ASN 181 HB3 0.05 0.16 0.02 -0.04 2.79 2.98 2iv6A4 ASN 181 HD21 0.04 0.11 -0.13 -0.04 7.03 7.02 2iv6A4 ASN 181 HD22 0.04 0.28 0.00 -0.04 7.74 8.02 2iv6A4 ILE 182 H 0.04 0.47 -0.59 -0.55 8.25 7.62 2iv6A4 ILE 182 HA 0.01 0.09 0.46 -0.75 4.18 3.98 2iv6A4 ILE 182 HB 0.01 0.10 0.02 -0.04 1.89 1.98 2iv6A4 ILE 182 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.38 2iv6A4 ILE 182 HG13 0.00 -0.06 -0.10 -0.04 1.21 1.01 2iv6A4 ILE 182 HG23 -0.00 -0.00 -0.14 -0.04 0.93 0.75 2iv6A4 ILE 182 HD13 -0.01 -0.05 -0.27 -0.04 0.88 0.52 2iv6A4 THR 183 H 0.01 0.16 -0.06 -0.55 8.28 7.85 2iv6A4 THR 183 HA 0.00 0.08 0.44 -0.75 4.39 4.15 2iv6A4 THR 183 HB -0.00 0.02 0.22 -0.04 4.32 4.52 2iv6A4 THR 183 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 2iv6A4 ILE 184 H 0.01 0.59 -0.01 -0.55 8.25 8.28 2iv6A4 ILE 184 HA -0.01 0.10 0.44 -0.75 4.18 3.95 2iv6A4 ILE 184 HB 0.00 -0.02 -0.08 -0.04 1.89 1.76 2iv6A4 ILE 184 HG12 -0.06 0.03 -0.01 -0.04 1.49 1.40 2iv6A4 ILE 184 HG13 -0.05 -0.01 -0.01 -0.04 1.21 1.11 2iv6A4 ILE 184 HG23 -0.02 -0.05 -0.29 -0.04 0.93 0.53 2iv6A4 ILE 184 HD13 -0.22 -0.03 -0.07 -0.04 0.88 0.52 2iv6A4 LYS 185 H 0.03 0.21 -0.61 -0.55 8.42 7.49 2iv6A4 LYS 185 HA 0.02 0.15 0.43 -0.75 4.32 4.16 2iv6A4 LYS 185 HB2 0.01 0.06 0.37 -0.04 1.87 2.27 2iv6A4 LYS 185 HB3 0.01 -0.11 0.09 -0.04 1.79 1.75 2iv6A4 LYS 185 HG2 0.01 0.10 -0.88 -0.04 1.46 0.65 2iv6A4 LYS 185 HG3 0.00 0.11 -0.32 -0.04 1.46 1.22 2iv6A4 LYS 185 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 2iv6A4 LYS 185 HD3 0.01 -0.11 -0.00 -0.04 1.68 1.54 2iv6A4 LYS 185 HE2 0.00 0.08 0.04 -0.04 2.99 3.07 2iv6A4 LYS 185 HE3 0.00 -0.13 0.01 -0.04 2.99 2.83 2iv6A4 GLN 186 H 0.03 0.30 -0.92 -0.55 8.47 7.34 2iv6A4 GLN 186 HA 0.05 0.11 0.88 -0.75 4.36 4.65 2iv6A4 GLN 186 HB2 0.03 -0.09 0.03 -0.04 2.15 2.09 2iv6A4 GLN 186 HB3 0.02 0.10 -0.12 -0.04 2.02 1.98 2iv6A4 GLN 186 HG2 0.02 0.08 0.02 -0.04 2.40 2.48 2iv6A4 GLN 186 HG3 0.02 0.03 0.11 -0.04 2.39 2.51 2iv6A4 GLN 186 HE21 0.02 0.04 -0.04 -0.04 6.97 6.96 2iv6A4 GLN 186 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 2iv6A4 HIS 187 H 0.15 0.16 -0.07 -0.55 8.41 8.10 2iv6A4 HIS 187 HA 0.04 0.32 0.79 -0.75 4.63 5.02 2iv6A4 HIS 187 HB2 0.04 0.09 -0.14 -0.04 3.26 3.21 2iv6A4 HIS 187 HB3 0.07 -0.17 0.11 -0.04 3.20 3.17 2iv6A4 HIS 187 HD2 0.08 -0.05 -0.33 -0.04 6.97 6.62 2iv6A4 HIS 187 HE1 -0.13 0.04 -0.02 -0.04 7.75 7.60 2iv6A4 THR 188 H 0.03 0.13 0.08 -0.55 8.28 7.97 2iv6A4 THR 188 HA -0.09 0.06 0.31 -0.75 4.39 3.91 2iv6A4 THR 188 HB -0.06 -0.05 0.15 -0.04 4.32 4.31 2iv6A4 THR 188 HG23 -0.02 0.05 -0.25 -0.04 1.22 0.97 2iv6A4 VAL 189 H 0.05 -0.05 -0.67 -0.55 8.24 7.02 2iv6A4 VAL 189 HA 0.02 -0.01 0.16 -0.75 4.13 3.54 2iv6A4 VAL 189 HB 0.04 -0.10 -0.12 -0.04 2.12 1.90 2iv6A4 VAL 189 HG13 0.02 0.04 -0.22 -0.04 0.97 0.78 2iv6A4 VAL 189 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.86 2iv6A4 THR 190 H 0.08 0.11 -0.30 -0.55 8.28 7.62 2iv6A4 THR 190 HA 0.04 0.06 0.30 -0.75 4.39 4.04 2iv6A4 THR 190 HB 0.05 0.11 0.13 -0.04 4.32 4.57 2iv6A4 THR 190 HG23 0.09 -0.01 -0.07 -0.04 1.22 1.19 2iv6A4 THR 191 H 0.15 0.51 -0.29 -0.55 8.28 8.10 2iv6A4 THR 191 HA 0.10 -0.03 0.29 -0.75 4.39 4.00 2iv6A4 THR 191 HB 0.02 0.16 0.10 -0.04 4.32 4.56 2iv6A4 THR 191 HG23 0.06 -0.03 -0.04 -0.04 1.22 1.17 2iv6A4 THR 192 H 0.02 0.36 -0.32 -0.55 8.28 7.80 2iv6A4 THR 192 HA 0.02 0.14 0.63 -0.75 4.39 4.42 2iv6A4 THR 192 HB -0.00 -0.11 0.06 -0.04 4.32 4.22 2iv6A4 THR 192 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 2iv6A4 THR 193 H -0.00 0.23 0.23 -0.55 8.28 8.18 2iv6A4 THR 193 HA 0.01 0.12 0.42 -0.75 4.39 4.18 2iv6A4 THR 193 HB 0.00 0.27 -0.28 -0.04 4.32 4.27 2iv6A4 THR 193 HG23 -0.00 -0.01 -0.17 -0.04 1.22 1.00 2iv6A4 LYS 194 H 0.00 0.18 -0.04 -0.55 8.42 8.01 2iv6A4 LYS 194 HA -0.01 0.08 0.34 -0.75 4.32 3.98 2iv6A4 LYS 194 HB2 -0.01 0.01 -0.53 -0.04 1.87 1.30 2iv6A4 LYS 194 HB3 -0.00 -0.05 -0.06 -0.04 1.79 1.64 2iv6A4 LYS 194 HG2 -0.01 -0.03 0.12 -0.04 1.46 1.50 2iv6A4 LYS 194 HG3 -0.03 0.19 0.22 -0.04 1.46 1.80 2iv6A4 LYS 194 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 2iv6A4 LYS 194 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.53 2iv6A4 LYS 194 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 2iv6A4 LYS 194 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 2iv6A4 GLY 195 H 0.00 0.15 -0.05 -0.55 8.43 7.99 2iv6A4 GLY 195 HA2 0.00 0.14 0.24 -0.51 4.01 3.88 2iv6A4 GLY 195 HA3 0.01 0.07 0.18 -0.51 4.01 3.75