============================================================================= 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 1.458 -12.497 -3.100 -99.200 -91.000 HIS 5 0.900 -2.705 -5.136 -3.595 -99.200 -91.000 HIS 15 0.900 -0.027 -3.434 1.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv6A8 ASN 173 H 0.13 0.02 0.09 -0.55 8.53 8.23 2iv6A8 ASN 173 HA 0.02 0.08 0.13 -0.75 4.76 4.23 2iv6A8 ASN 173 HB2 0.12 -0.02 0.03 -0.04 2.88 2.97 2iv6A8 ASN 173 HB3 -0.12 -0.15 0.14 -0.04 2.79 2.61 2iv6A8 ASN 173 HD21 0.08 -0.03 0.04 -0.04 7.03 7.08 2iv6A8 ASN 173 HD22 0.05 0.07 0.03 -0.04 7.74 7.85 2iv6A8 ASN 174 H -0.36 0.25 0.11 -0.55 8.53 7.98 2iv6A8 ASN 174 HA -0.63 -0.03 0.38 -0.75 4.76 3.72 2iv6A8 ASN 174 HB2 -0.51 0.07 0.17 -0.04 2.88 2.57 2iv6A8 ASN 174 HB3 -0.76 -0.02 0.14 -0.04 2.79 2.11 2iv6A8 ASN 174 HD21 -0.70 -0.03 -0.23 -0.04 7.03 6.03 2iv6A8 ASN 174 HD22 -0.38 0.07 -0.13 -0.04 7.74 7.26 2iv6A8 PHE 175 H -0.52 0.11 -0.21 -0.55 8.34 7.17 2iv6A8 PHE 175 HA -0.00 0.12 0.37 -0.75 4.62 4.34 2iv6A8 PHE 175 HB2 -0.00 -0.09 0.05 -0.04 3.15 3.07 2iv6A8 PHE 175 HB3 0.01 0.09 -0.01 -0.04 3.06 3.12 2iv6A8 PHE 175 HD2 -0.02 0.00 0.02 -0.04 7.28 7.25 2iv6A8 PHE 175 HE2 -0.03 0.04 0.01 -0.04 7.38 7.36 2iv6A8 PHE 175 HZ -0.03 0.05 0.01 -0.04 7.32 7.31 2iv6A8 VAL 176 H 0.20 0.09 -0.19 -0.55 8.24 7.78 2iv6A8 VAL 176 HA 0.14 0.09 0.41 -0.75 4.13 4.02 2iv6A8 VAL 176 HB 0.17 0.15 0.12 -0.04 2.12 2.51 2iv6A8 VAL 176 HG13 0.10 -0.00 -0.01 -0.04 0.97 1.02 2iv6A8 VAL 176 HG23 0.11 -0.00 0.03 -0.04 0.95 1.04 2iv6A8 HIS 177 H 0.24 0.50 -0.70 -0.55 8.41 7.90 2iv6A8 HIS 177 HA 0.19 -0.10 0.57 -0.75 4.63 4.53 2iv6A8 HIS 177 HB2 0.25 -0.19 0.19 -0.04 3.26 3.47 2iv6A8 HIS 177 HB3 -0.02 0.02 0.20 -0.04 3.20 3.36 2iv6A8 HIS 177 HD2 -0.00 -0.28 0.10 -0.04 6.97 6.74 2iv6A8 HIS 177 HE1 -0.01 0.04 -0.07 -0.04 7.75 7.66 2iv6A8 ASN 178 H 0.26 0.66 -0.40 -0.55 8.53 8.50 2iv6A8 ASN 178 HA 0.03 0.07 0.48 -0.75 4.76 4.58 2iv6A8 ASN 178 HB2 0.19 -0.04 0.16 -0.04 2.88 3.15 2iv6A8 ASN 178 HB3 0.14 0.14 0.16 -0.04 2.79 3.19 2iv6A8 ASN 178 HD21 0.08 -0.02 0.08 -0.04 7.03 7.13 2iv6A8 ASN 178 HD22 0.04 0.00 0.05 -0.04 7.74 7.80 2iv6A8 CYS 179 H 0.08 0.34 -0.28 -0.55 8.50 8.09 2iv6A8 CYS 179 HA 0.01 0.23 0.83 -0.75 4.58 4.89 2iv6A8 CYS 179 HB2 0.04 -0.03 -0.10 -0.04 2.97 2.84 2iv6A8 CYS 179 HB3 0.04 0.03 0.04 -0.04 2.97 3.03 2iv6A8 VAL 180 H 0.05 -0.10 -0.12 -0.55 8.24 7.52 2iv6A8 VAL 180 HA 0.00 0.30 0.97 -0.75 4.13 4.65 2iv6A8 VAL 180 HB 0.12 0.10 0.02 -0.04 2.12 2.32 2iv6A8 VAL 180 HG13 -0.06 -0.03 -0.16 -0.04 0.97 0.67 2iv6A8 VAL 180 HG23 0.02 0.04 -0.07 -0.04 0.95 0.90 2iv6A8 ASN 181 H 0.02 0.24 0.35 -0.55 8.53 8.59 2iv6A8 ASN 181 HA 0.02 -0.06 0.36 -0.75 4.76 4.32 2iv6A8 ASN 181 HB2 -0.40 -0.11 0.29 -0.04 2.88 2.62 2iv6A8 ASN 181 HB3 -0.46 0.22 0.07 -0.04 2.79 2.58 2iv6A8 ASN 181 HD21 -0.20 0.07 -0.10 -0.04 7.03 6.75 2iv6A8 ASN 181 HD22 -0.05 0.31 0.01 -0.04 7.74 7.97 2iv6A8 ILE 182 H -0.06 0.05 -0.83 -0.55 8.25 6.87 2iv6A8 ILE 182 HA -0.05 0.11 0.39 -0.75 4.18 3.88 2iv6A8 ILE 182 HB -0.03 -0.01 -0.22 -0.04 1.89 1.59 2iv6A8 ILE 182 HG12 -0.03 0.08 -0.03 -0.04 1.49 1.48 2iv6A8 ILE 182 HG13 -0.04 0.01 -0.01 -0.04 1.21 1.13 2iv6A8 ILE 182 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.81 2iv6A8 ILE 182 HD13 -0.10 -0.04 -0.20 -0.04 0.88 0.50 2iv6A8 THR 183 H -0.02 0.74 -0.29 -0.55 8.28 8.16 2iv6A8 THR 183 HA -0.02 0.21 0.85 -0.75 4.39 4.67 2iv6A8 THR 183 HB -0.02 0.06 0.10 -0.04 4.32 4.42 2iv6A8 THR 183 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 2iv6A8 ILE 184 H -0.02 0.06 0.03 -0.55 8.25 7.76 2iv6A8 ILE 184 HA -0.02 0.23 0.75 -0.75 4.18 4.39 2iv6A8 ILE 184 HB -0.00 -0.16 -0.08 -0.04 1.89 1.60 2iv6A8 ILE 184 HG12 -0.06 0.08 -0.10 -0.04 1.49 1.37 2iv6A8 ILE 184 HG13 -0.05 0.05 -0.18 -0.04 1.21 0.99 2iv6A8 ILE 184 HG23 -0.00 -0.02 -0.24 -0.04 0.93 0.63 2iv6A8 ILE 184 HD13 -0.20 -0.03 -0.14 -0.04 0.88 0.46 2iv6A8 LYS 185 H -0.02 0.65 0.10 -0.55 8.42 8.59 2iv6A8 LYS 185 HA -0.02 0.11 0.39 -0.75 4.32 4.04 2iv6A8 LYS 185 HB2 -0.01 0.08 -0.54 -0.04 1.87 1.36 2iv6A8 LYS 185 HB3 0.00 0.02 0.23 -0.04 1.79 1.99 2iv6A8 LYS 185 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 2iv6A8 LYS 185 HG3 -0.00 -0.00 -0.04 -0.04 1.46 1.38 2iv6A8 LYS 185 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2iv6A8 LYS 185 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.53 2iv6A8 LYS 185 HE2 -0.01 0.04 0.04 -0.04 2.99 3.01 2iv6A8 LYS 185 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2iv6A8 GLN 186 H 0.03 0.42 -0.83 -0.55 8.47 7.54 2iv6A8 GLN 186 HA 0.06 0.12 0.85 -0.75 4.36 4.65 2iv6A8 GLN 186 HB2 0.04 -0.07 0.04 -0.04 2.15 2.11 2iv6A8 GLN 186 HB3 0.03 0.09 -0.11 -0.04 2.02 1.98 2iv6A8 GLN 186 HG2 0.02 0.07 0.02 -0.04 2.40 2.47 2iv6A8 GLN 186 HG3 0.03 0.05 0.14 -0.04 2.39 2.57 2iv6A8 GLN 186 HE21 0.02 0.04 -0.03 -0.04 6.97 6.96 2iv6A8 GLN 186 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 2iv6A8 HIS 187 H 0.21 0.16 -0.06 -0.55 8.41 8.18 2iv6A8 HIS 187 HA 0.03 0.27 0.62 -0.75 4.63 4.80 2iv6A8 HIS 187 HB2 0.07 0.02 0.01 -0.04 3.26 3.32 2iv6A8 HIS 187 HB3 0.23 -0.07 0.21 -0.04 3.20 3.52 2iv6A8 HIS 187 HD2 0.02 0.00 -0.45 -0.04 6.97 6.50 2iv6A8 HIS 187 HE1 0.03 0.10 -0.17 -0.04 7.75 7.66 2iv6A8 THR 188 H -0.13 0.13 0.09 -0.55 8.28 7.83 2iv6A8 THR 188 HA -0.24 0.06 0.31 -0.75 4.39 3.76 2iv6A8 THR 188 HB -0.17 0.08 0.01 -0.04 4.32 4.20 2iv6A8 THR 188 HG23 -0.28 0.01 0.06 -0.04 1.22 0.98 2iv6A8 VAL 189 H 0.04 -0.09 -0.72 -0.55 8.24 6.92 2iv6A8 VAL 189 HA -0.00 0.05 0.27 -0.75 4.13 3.69 2iv6A8 VAL 189 HB 0.05 -0.11 -0.14 -0.04 2.12 1.88 2iv6A8 VAL 189 HG13 0.02 0.03 -0.16 -0.04 0.97 0.81 2iv6A8 VAL 189 HG23 0.03 -0.00 -0.01 -0.04 0.95 0.92 2iv6A8 THR 190 H 0.06 0.35 -0.22 -0.55 8.28 7.93 2iv6A8 THR 190 HA 0.03 0.02 0.38 -0.75 4.39 4.06 2iv6A8 THR 190 HB 0.06 0.23 0.18 -0.04 4.32 4.75 2iv6A8 THR 190 HG23 0.10 -0.03 -0.24 -0.04 1.22 1.00 2iv6A8 THR 191 H 0.05 0.20 -0.40 -0.55 8.28 7.58 2iv6A8 THR 191 HA -0.01 -0.01 0.36 -0.75 4.39 3.97 2iv6A8 THR 191 HB 0.00 -0.05 0.41 -0.04 4.32 4.65 2iv6A8 THR 191 HG23 -0.02 -0.03 0.04 -0.04 1.22 1.16 2iv6A8 THR 192 H 0.02 0.40 -0.64 -0.55 8.28 7.52 2iv6A8 THR 192 HA 0.03 0.03 0.23 -0.75 4.39 3.92 2iv6A8 THR 192 HB 0.01 -0.06 -0.43 -0.04 4.32 3.80 2iv6A8 THR 192 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 2iv6A8 THR 193 H 0.01 0.18 0.09 -0.55 8.28 8.00 2iv6A8 THR 193 HA 0.01 0.07 0.38 -0.75 4.39 4.09 2iv6A8 THR 193 HB 0.00 0.01 0.14 -0.04 4.32 4.43 2iv6A8 THR 193 HG23 0.00 0.04 -0.11 -0.04 1.22 1.11 2iv6A8 LYS 194 H 0.01 0.21 -0.13 -0.55 8.42 7.96 2iv6A8 LYS 194 HA 0.01 0.01 0.36 -0.75 4.32 3.95 2iv6A8 LYS 194 HB2 0.01 0.01 -0.25 -0.04 1.87 1.60 2iv6A8 LYS 194 HB3 0.01 0.09 0.16 -0.04 1.79 2.01 2iv6A8 LYS 194 HG2 0.01 0.02 -0.06 -0.04 1.46 1.38 2iv6A8 LYS 194 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 2iv6A8 LYS 194 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 2iv6A8 LYS 194 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 2iv6A8 LYS 194 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2iv6A8 LYS 194 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2iv6A8 GLY 195 H 0.00 0.52 0.36 -0.55 8.43 8.77 2iv6A8 GLY 195 HA2 0.00 0.02 0.16 -0.51 4.01 3.69 2iv6A8 GLY 195 HA3 0.00 0.14 0.45 -0.51 4.01 4.09