============================================================================= 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 0.316 -11.008 -5.771 -99.200 -91.000 HIS 5 0.900 -0.183 -6.454 3.888 -99.200 -91.000 HIS 15 0.900 -1.446 -2.339 3.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv6A11 ASN 173 H 0.02 0.08 0.14 -0.55 8.53 8.23 2iv6A11 ASN 173 HA -0.57 0.10 0.17 -0.75 4.76 3.70 2iv6A11 ASN 173 HB2 -0.05 0.09 0.10 -0.04 2.88 2.98 2iv6A11 ASN 173 HB3 -0.00 -0.11 0.13 -0.04 2.79 2.76 2iv6A11 ASN 173 HD21 -0.05 0.02 0.05 -0.04 7.03 7.01 2iv6A11 ASN 173 HD22 -0.06 0.08 0.04 -0.04 7.74 7.76 2iv6A11 ASN 174 H -0.12 0.26 0.12 -0.55 8.53 8.25 2iv6A11 ASN 174 HA -0.09 -0.06 0.31 -0.75 4.76 4.17 2iv6A11 ASN 174 HB2 -0.05 0.11 0.02 -0.04 2.88 2.91 2iv6A11 ASN 174 HB3 -0.04 0.02 0.13 -0.04 2.79 2.85 2iv6A11 ASN 174 HD21 -0.06 0.07 -0.09 -0.04 7.03 6.91 2iv6A11 ASN 174 HD22 0.27 0.04 -0.02 -0.04 7.74 7.99 2iv6A11 PHE 175 H 0.26 -0.06 -0.70 -0.55 8.34 7.29 2iv6A11 PHE 175 HA -0.00 0.15 0.48 -0.75 4.62 4.50 2iv6A11 PHE 175 HB2 -0.02 -0.13 0.08 -0.04 3.15 3.04 2iv6A11 PHE 175 HB3 0.00 0.08 -0.02 -0.04 3.06 3.08 2iv6A11 PHE 175 HD2 -0.01 -0.04 -0.01 -0.04 7.28 7.17 2iv6A11 PHE 175 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 2iv6A11 PHE 175 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 2iv6A11 VAL 176 H 0.19 0.02 0.08 -0.55 8.24 7.98 2iv6A11 VAL 176 HA 0.12 0.11 0.52 -0.75 4.13 4.12 2iv6A11 VAL 176 HB 0.22 0.06 0.20 -0.04 2.12 2.56 2iv6A11 VAL 176 HG13 0.07 0.01 -0.08 -0.04 0.97 0.93 2iv6A11 VAL 176 HG23 0.08 -0.00 0.06 -0.04 0.95 1.05 2iv6A11 HIS 177 H 0.28 0.85 0.03 -0.55 8.41 9.03 2iv6A11 HIS 177 HA -0.00 0.10 0.33 -0.75 4.63 4.31 2iv6A11 HIS 177 HB2 -0.23 -0.07 -0.24 -0.04 3.26 2.69 2iv6A11 HIS 177 HB3 -0.53 -0.05 -0.00 -0.04 3.20 2.58 2iv6A11 HIS 177 HD2 -0.05 -0.04 0.04 -0.04 6.97 6.87 2iv6A11 HIS 177 HE1 -0.08 0.06 -0.04 -0.04 7.75 7.65 2iv6A11 ASN 178 H 0.08 0.23 -1.11 -0.55 8.53 7.18 2iv6A11 ASN 178 HA 0.03 -0.06 0.39 -0.75 4.76 4.36 2iv6A11 ASN 178 HB2 -0.05 0.20 0.37 -0.04 2.88 3.36 2iv6A11 ASN 178 HB3 0.00 0.04 0.16 -0.04 2.79 2.95 2iv6A11 ASN 178 HD21 -0.10 0.03 0.05 -0.04 7.03 6.98 2iv6A11 ASN 178 HD22 -0.09 -0.02 -0.00 -0.04 7.74 7.59 2iv6A11 CYS 179 H 0.05 0.43 -0.12 -0.55 8.50 8.30 2iv6A11 CYS 179 HA 0.02 0.04 0.32 -0.75 4.58 4.20 2iv6A11 CYS 179 HB2 0.03 0.00 0.15 -0.04 2.97 3.11 2iv6A11 CYS 179 HB3 0.03 0.08 0.08 -0.04 2.97 3.12 2iv6A11 VAL 180 H 0.08 0.36 -0.81 -0.55 8.24 7.32 2iv6A11 VAL 180 HA 0.04 0.18 0.84 -0.75 4.13 4.44 2iv6A11 VAL 180 HB 0.25 0.04 0.08 -0.04 2.12 2.45 2iv6A11 VAL 180 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 2iv6A11 VAL 180 HG23 0.03 0.00 -0.07 -0.04 0.95 0.87 2iv6A11 ASN 181 H 0.11 0.55 0.35 -0.55 8.53 8.99 2iv6A11 ASN 181 HA 0.11 -0.13 0.33 -0.75 4.76 4.32 2iv6A11 ASN 181 HB2 0.08 -0.08 -0.01 -0.04 2.88 2.84 2iv6A11 ASN 181 HB3 0.03 0.16 0.13 -0.04 2.79 3.06 2iv6A11 ASN 181 HD21 -0.01 0.04 0.02 -0.04 7.03 7.03 2iv6A11 ASN 181 HD22 0.00 0.12 0.05 -0.04 7.74 7.86 2iv6A11 ILE 182 H 0.03 0.55 -0.51 -0.55 8.25 7.76 2iv6A11 ILE 182 HA 0.01 0.07 0.47 -0.75 4.18 3.98 2iv6A11 ILE 182 HB 0.01 0.13 -0.03 -0.04 1.89 1.97 2iv6A11 ILE 182 HG12 -0.00 -0.02 -0.04 -0.04 1.49 1.39 2iv6A11 ILE 182 HG13 -0.00 -0.01 0.01 -0.04 1.21 1.17 2iv6A11 ILE 182 HG23 0.00 -0.00 -0.04 -0.04 0.93 0.85 2iv6A11 ILE 182 HD13 -0.00 0.02 -0.18 -0.04 0.88 0.68 2iv6A11 THR 183 H 0.02 0.61 -0.40 -0.55 8.28 7.97 2iv6A11 THR 183 HA 0.00 0.18 0.89 -0.75 4.39 4.71 2iv6A11 THR 183 HB 0.01 0.06 0.17 -0.04 4.32 4.52 2iv6A11 THR 183 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 2iv6A11 ILE 184 H 0.02 0.22 0.14 -0.55 8.25 8.07 2iv6A11 ILE 184 HA -0.02 0.22 0.79 -0.75 4.18 4.42 2iv6A11 ILE 184 HB 0.01 -0.13 -0.09 -0.04 1.89 1.64 2iv6A11 ILE 184 HG12 -0.08 0.05 -0.07 -0.04 1.49 1.35 2iv6A11 ILE 184 HG13 -0.04 0.03 -0.17 -0.04 1.21 0.99 2iv6A11 ILE 184 HG23 -0.05 -0.06 -0.23 -0.04 0.93 0.55 2iv6A11 ILE 184 HD13 -0.26 -0.03 -0.10 -0.04 0.88 0.45 2iv6A11 LYS 185 H 0.02 0.50 0.10 -0.55 8.42 8.49 2iv6A11 LYS 185 HA 0.01 0.12 0.42 -0.75 4.32 4.11 2iv6A11 LYS 185 HB2 0.00 0.06 -0.48 -0.04 1.87 1.41 2iv6A11 LYS 185 HB3 0.01 0.03 0.30 -0.04 1.79 2.08 2iv6A11 LYS 185 HG2 0.00 0.00 0.00 -0.04 1.46 1.42 2iv6A11 LYS 185 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.38 2iv6A11 LYS 185 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 2iv6A11 LYS 185 HD3 0.01 0.00 -0.23 -0.04 1.68 1.42 2iv6A11 LYS 185 HE2 0.00 0.04 0.06 -0.04 2.99 3.05 2iv6A11 LYS 185 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2iv6A11 GLN 186 H 0.02 0.39 -0.75 -0.55 8.47 7.58 2iv6A11 GLN 186 HA 0.04 0.11 0.84 -0.75 4.36 4.60 2iv6A11 GLN 186 HB2 0.03 -0.07 -0.08 -0.04 2.15 1.99 2iv6A11 GLN 186 HB3 0.02 0.13 -0.13 -0.04 2.02 2.00 2iv6A11 GLN 186 HG2 0.01 -0.00 0.11 -0.04 2.40 2.48 2iv6A11 GLN 186 HG3 0.01 0.02 -0.02 -0.04 2.39 2.36 2iv6A11 GLN 186 HE21 0.00 0.03 -0.05 -0.04 6.97 6.91 2iv6A11 GLN 186 HE22 0.01 0.04 -0.15 -0.04 7.69 7.54 2iv6A11 HIS 187 H 0.14 0.14 -0.08 -0.55 8.41 8.06 2iv6A11 HIS 187 HA 0.04 0.30 0.69 -0.75 4.63 4.91 2iv6A11 HIS 187 HB2 0.05 0.04 -0.07 -0.04 3.26 3.24 2iv6A11 HIS 187 HB3 0.08 -0.17 0.10 -0.04 3.20 3.16 2iv6A11 HIS 187 HD2 0.05 0.04 -0.03 -0.04 6.97 6.99 2iv6A11 HIS 187 HE1 0.16 0.04 -0.08 -0.04 7.75 7.82 2iv6A11 THR 188 H 0.05 0.13 0.07 -0.55 8.28 7.98 2iv6A11 THR 188 HA -0.05 0.12 0.39 -0.75 4.39 4.10 2iv6A11 THR 188 HB -0.07 0.01 0.16 -0.04 4.32 4.38 2iv6A11 THR 188 HG23 -0.06 0.00 -0.02 -0.04 1.22 1.10 2iv6A11 VAL 189 H 0.04 -0.00 -0.41 -0.55 8.24 7.32 2iv6A11 VAL 189 HA 0.01 0.18 0.19 -0.75 4.13 3.76 2iv6A11 VAL 189 HB 0.03 -0.08 -0.18 -0.04 2.12 1.85 2iv6A11 VAL 189 HG13 0.01 -0.02 -0.37 -0.04 0.97 0.55 2iv6A11 VAL 189 HG23 0.01 0.06 -0.11 -0.04 0.95 0.87 2iv6A11 THR 190 H 0.07 0.25 -0.80 -0.55 8.28 7.26 2iv6A11 THR 190 HA 0.03 0.06 0.26 -0.75 4.39 3.99 2iv6A11 THR 190 HB 0.06 0.19 0.08 -0.04 4.32 4.61 2iv6A11 THR 190 HG23 0.10 -0.08 -0.08 -0.04 1.22 1.11 2iv6A11 THR 191 H 0.05 0.16 -0.36 -0.55 8.28 7.59 2iv6A11 THR 191 HA 0.03 0.02 0.38 -0.75 4.39 4.07 2iv6A11 THR 191 HB -0.00 0.10 0.20 -0.04 4.32 4.58 2iv6A11 THR 191 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 2iv6A11 THR 192 H 0.01 0.16 -0.13 -0.55 8.28 7.77 2iv6A11 THR 192 HA 0.01 0.21 0.92 -0.75 4.39 4.77 2iv6A11 THR 192 HB -0.00 -0.06 0.16 -0.04 4.32 4.38 2iv6A11 THR 192 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 2iv6A11 THR 193 H 0.00 0.16 0.17 -0.55 8.28 8.06 2iv6A11 THR 193 HA 0.01 0.24 0.34 -0.75 4.39 4.23 2iv6A11 THR 193 HB 0.00 0.26 -0.35 -0.04 4.32 4.19 2iv6A11 THR 193 HG23 0.00 -0.04 -0.10 -0.04 1.22 1.04 2iv6A11 LYS 194 H 0.00 0.10 0.11 -0.55 8.42 8.08 2iv6A11 LYS 194 HA 0.00 0.01 0.36 -0.75 4.32 3.93 2iv6A11 LYS 194 HB2 0.00 -0.04 -0.35 -0.04 1.87 1.44 2iv6A11 LYS 194 HB3 -0.00 0.07 0.48 -0.04 1.79 2.30 2iv6A11 LYS 194 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 2iv6A11 LYS 194 HG3 0.00 -0.00 0.02 -0.04 1.46 1.44 2iv6A11 LYS 194 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2iv6A11 LYS 194 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 2iv6A11 LYS 194 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 2iv6A11 LYS 194 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 2iv6A11 GLY 195 H 0.00 0.05 0.03 -0.55 8.43 7.97 2iv6A11 GLY 195 HA2 0.00 0.22 0.54 -0.51 4.01 4.26 2iv6A11 GLY 195 HA3 -0.00 0.08 0.13 -0.51 4.01 3.71