============================================================================= 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 -2.951 -13.406 -0.447 -99.200 -91.000 HIS 5 0.900 -1.926 -4.769 -3.034 -99.200 -91.000 HIS 15 0.900 -0.950 -3.759 2.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv6A15 ASN 173 H 0.19 0.14 0.05 -0.55 8.53 8.37 2iv6A15 ASN 173 HA 0.08 0.06 0.13 -0.75 4.76 4.28 2iv6A15 ASN 173 HB2 0.11 -0.04 0.02 -0.04 2.88 2.94 2iv6A15 ASN 173 HB3 0.01 -0.14 0.14 -0.04 2.79 2.76 2iv6A15 ASN 173 HD21 0.08 -0.03 0.03 -0.04 7.03 7.07 2iv6A15 ASN 173 HD22 0.05 0.07 0.02 -0.04 7.74 7.84 2iv6A15 ASN 174 H -0.17 0.23 0.11 -0.55 8.53 8.16 2iv6A15 ASN 174 HA -0.56 -0.05 0.39 -0.75 4.76 3.79 2iv6A15 ASN 174 HB2 -0.24 0.06 0.18 -0.04 2.88 2.84 2iv6A15 ASN 174 HB3 -0.14 -0.02 0.14 -0.04 2.79 2.73 2iv6A15 ASN 174 HD21 -0.17 0.04 0.02 -0.04 7.03 6.88 2iv6A15 ASN 174 HD22 -0.20 0.06 -0.02 -0.04 7.74 7.54 2iv6A15 PHE 175 H 0.10 0.12 -0.16 -0.55 8.34 7.84 2iv6A15 PHE 175 HA -0.00 0.11 0.36 -0.75 4.62 4.33 2iv6A15 PHE 175 HB2 -0.02 0.06 0.09 -0.04 3.15 3.24 2iv6A15 PHE 175 HB3 -0.01 -0.07 0.06 -0.04 3.06 3.00 2iv6A15 PHE 175 HD2 0.02 -0.02 -0.01 -0.04 7.28 7.23 2iv6A15 PHE 175 HE2 0.02 0.03 -0.04 -0.04 7.38 7.35 2iv6A15 PHE 175 HZ 0.02 0.04 -0.04 -0.04 7.32 7.29 2iv6A15 VAL 176 H 0.05 0.15 -0.22 -0.55 8.24 7.66 2iv6A15 VAL 176 HA -0.53 0.07 0.40 -0.75 4.13 3.32 2iv6A15 VAL 176 HB 0.09 0.22 0.11 -0.04 2.12 2.51 2iv6A15 VAL 176 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.88 2iv6A15 VAL 176 HG23 0.05 -0.01 0.03 -0.04 0.95 0.97 2iv6A15 HIS 177 H 0.13 0.54 -0.61 -0.55 8.41 7.92 2iv6A15 HIS 177 HA 0.15 -0.13 0.57 -0.75 4.63 4.47 2iv6A15 HIS 177 HB2 0.17 -0.21 0.21 -0.04 3.26 3.39 2iv6A15 HIS 177 HB3 -0.13 0.03 0.22 -0.04 3.20 3.28 2iv6A15 HIS 177 HD2 -0.02 0.12 -0.25 -0.04 6.97 6.77 2iv6A15 HIS 177 HE1 -0.01 0.05 -0.01 -0.04 7.75 7.73 2iv6A15 ASN 178 H 0.02 0.71 -0.41 -0.55 8.53 8.31 2iv6A15 ASN 178 HA -0.06 0.06 0.47 -0.75 4.76 4.48 2iv6A15 ASN 178 HB2 0.08 -0.04 0.17 -0.04 2.88 3.05 2iv6A15 ASN 178 HB3 -0.15 0.13 0.15 -0.04 2.79 2.88 2iv6A15 ASN 178 HD21 0.05 -0.02 0.08 -0.04 7.03 7.10 2iv6A15 ASN 178 HD22 0.02 0.00 0.05 -0.04 7.74 7.77 2iv6A15 CYS 179 H -0.08 0.36 -0.27 -0.55 8.50 7.96 2iv6A15 CYS 179 HA -0.06 0.22 0.80 -0.75 4.58 4.78 2iv6A15 CYS 179 HB2 -0.09 -0.02 -0.12 -0.04 2.97 2.70 2iv6A15 CYS 179 HB3 -0.08 0.03 0.04 -0.04 2.97 2.91 2iv6A15 VAL 180 H -0.04 -0.09 -0.07 -0.55 8.24 7.49 2iv6A15 VAL 180 HA -0.04 0.29 0.99 -0.75 4.13 4.62 2iv6A15 VAL 180 HB 0.06 0.10 -0.02 -0.04 2.12 2.22 2iv6A15 VAL 180 HG13 -0.10 -0.02 -0.18 -0.04 0.97 0.64 2iv6A15 VAL 180 HG23 -0.04 0.03 -0.07 -0.04 0.95 0.82 2iv6A15 ASN 181 H -0.02 0.27 0.36 -0.55 8.53 8.59 2iv6A15 ASN 181 HA 0.03 -0.07 0.37 -0.75 4.76 4.33 2iv6A15 ASN 181 HB2 -0.41 -0.11 0.30 -0.04 2.88 2.63 2iv6A15 ASN 181 HB3 -0.45 0.21 0.08 -0.04 2.79 2.59 2iv6A15 ASN 181 HD21 -0.11 0.07 -0.12 -0.04 7.03 6.82 2iv6A15 ASN 181 HD22 -0.03 0.39 0.00 -0.04 7.74 8.06 2iv6A15 ILE 182 H -0.08 0.04 -0.81 -0.55 8.25 6.85 2iv6A15 ILE 182 HA -0.06 0.14 0.48 -0.75 4.18 3.99 2iv6A15 ILE 182 HB -0.05 0.02 -0.19 -0.04 1.89 1.63 2iv6A15 ILE 182 HG12 -0.06 0.04 -0.03 -0.04 1.49 1.40 2iv6A15 ILE 182 HG13 -0.10 -0.04 -0.14 -0.04 1.21 0.89 2iv6A15 ILE 182 HG23 -0.04 0.01 -0.01 -0.04 0.93 0.86 2iv6A15 ILE 182 HD13 -0.09 -0.04 -0.24 -0.04 0.88 0.47 2iv6A15 THR 183 H -0.04 0.59 -0.24 -0.55 8.28 8.04 2iv6A15 THR 183 HA -0.03 0.19 0.78 -0.75 4.39 4.59 2iv6A15 THR 183 HB -0.04 0.03 0.13 -0.04 4.32 4.40 2iv6A15 THR 183 HG23 -0.03 -0.01 0.03 -0.04 1.22 1.17 2iv6A15 ILE 184 H -0.03 0.10 -0.04 -0.55 8.25 7.73 2iv6A15 ILE 184 HA -0.02 0.25 0.85 -0.75 4.18 4.50 2iv6A15 ILE 184 HB -0.01 -0.14 -0.08 -0.04 1.89 1.62 2iv6A15 ILE 184 HG12 -0.05 0.08 -0.07 -0.04 1.49 1.41 2iv6A15 ILE 184 HG13 -0.06 0.02 -0.22 -0.04 1.21 0.91 2iv6A15 ILE 184 HG23 0.01 -0.03 -0.34 -0.04 0.93 0.53 2iv6A15 ILE 184 HD13 -0.17 -0.02 -0.11 -0.04 0.88 0.55 2iv6A15 LYS 185 H -0.01 0.33 0.08 -0.55 8.42 8.26 2iv6A15 LYS 185 HA -0.02 0.15 0.44 -0.75 4.32 4.14 2iv6A15 LYS 185 HB2 -0.01 0.06 -0.51 -0.04 1.87 1.38 2iv6A15 LYS 185 HB3 0.00 0.03 0.25 -0.04 1.79 2.03 2iv6A15 LYS 185 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 2iv6A15 LYS 185 HG3 -0.00 -0.07 0.08 -0.04 1.46 1.42 2iv6A15 LYS 185 HD2 -0.02 0.07 -0.02 -0.04 1.69 1.67 2iv6A15 LYS 185 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 2iv6A15 LYS 185 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 2iv6A15 LYS 185 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.92 2iv6A15 GLN 186 H 0.03 0.25 -0.90 -0.55 8.47 7.30 2iv6A15 GLN 186 HA 0.07 0.12 0.87 -0.75 4.36 4.66 2iv6A15 GLN 186 HB2 0.03 0.05 0.11 -0.04 2.15 2.30 2iv6A15 GLN 186 HB3 0.04 -0.03 0.03 -0.04 2.02 2.01 2iv6A15 GLN 186 HG2 0.02 -0.00 -0.07 -0.04 2.40 2.30 2iv6A15 GLN 186 HG3 0.02 0.17 -0.67 -0.04 2.39 1.87 2iv6A15 GLN 186 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 2iv6A15 GLN 186 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.60 2iv6A15 HIS 187 H 0.20 0.13 -0.06 -0.55 8.41 8.13 2iv6A15 HIS 187 HA 0.04 0.32 0.78 -0.75 4.63 5.01 2iv6A15 HIS 187 HB2 0.06 0.04 -0.03 -0.04 3.26 3.29 2iv6A15 HIS 187 HB3 0.19 -0.06 0.21 -0.04 3.20 3.50 2iv6A15 HIS 187 HD2 0.03 0.05 -0.41 -0.04 6.97 6.59 2iv6A15 HIS 187 HE1 0.03 0.07 -0.14 -0.04 7.75 7.66 2iv6A15 THR 188 H -0.19 0.16 0.11 -0.55 8.28 7.81 2iv6A15 THR 188 HA -0.19 0.07 0.34 -0.75 4.39 3.86 2iv6A15 THR 188 HB -0.27 0.02 0.15 -0.04 4.32 4.18 2iv6A15 THR 188 HG23 -0.12 0.03 -0.07 -0.04 1.22 1.01 2iv6A15 VAL 189 H 0.07 -0.08 -0.83 -0.55 8.24 6.85 2iv6A15 VAL 189 HA 0.02 0.01 0.26 -0.75 4.13 3.67 2iv6A15 VAL 189 HB 0.06 -0.02 -0.20 -0.04 2.12 1.92 2iv6A15 VAL 189 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 2iv6A15 VAL 189 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 2iv6A15 THR 190 H 0.07 0.77 -0.54 -0.55 8.28 8.02 2iv6A15 THR 190 HA 0.04 -0.02 0.24 -0.75 4.39 3.89 2iv6A15 THR 190 HB 0.05 0.00 -0.04 -0.04 4.32 4.28 2iv6A15 THR 190 HG23 0.12 -0.05 -0.04 -0.04 1.22 1.22 2iv6A15 THR 191 H 0.00 0.33 -0.09 -0.55 8.28 7.98 2iv6A15 THR 191 HA 0.00 -0.01 0.35 -0.75 4.39 3.97 2iv6A15 THR 191 HB -0.01 -0.06 0.09 -0.04 4.32 4.30 2iv6A15 THR 191 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.11 2iv6A15 THR 192 H 0.00 0.01 -0.13 -0.55 8.28 7.61 2iv6A15 THR 192 HA 0.00 -0.02 0.48 -0.75 4.39 4.10 2iv6A15 THR 192 HB 0.01 0.01 0.19 -0.04 4.32 4.49 2iv6A15 THR 192 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.11 2iv6A15 THR 193 H 0.01 0.34 0.01 -0.55 8.28 8.10 2iv6A15 THR 193 HA 0.01 -0.10 0.31 -0.75 4.39 3.86 2iv6A15 THR 193 HB 0.02 0.03 -0.08 -0.04 4.32 4.25 2iv6A15 THR 193 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 2iv6A15 LYS 194 H 0.01 -0.05 0.08 -0.55 8.42 7.90 2iv6A15 LYS 194 HA 0.01 -0.12 0.41 -0.75 4.32 3.86 2iv6A15 LYS 194 HB2 0.01 -0.02 -0.43 -0.04 1.87 1.40 2iv6A15 LYS 194 HB3 0.01 0.17 0.22 -0.04 1.79 2.15 2iv6A15 LYS 194 HG2 0.01 -0.09 0.08 -0.04 1.46 1.41 2iv6A15 LYS 194 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 2iv6A15 LYS 194 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 2iv6A15 LYS 194 HD3 0.01 0.09 -0.04 -0.04 1.68 1.71 2iv6A15 LYS 194 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 2iv6A15 LYS 194 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2iv6A15 GLY 195 H 0.01 0.10 0.06 -0.55 8.43 8.05 2iv6A15 GLY 195 HA2 0.00 0.32 0.65 -0.51 4.01 4.47 2iv6A15 GLY 195 HA3 0.00 0.01 0.19 -0.51 4.01 3.70