============================================================================= 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 13.469 1.415 -3.816 -99.200 -91.000 HIS 5 0.900 9.207 -1.193 6.506 -99.200 -91.000 HIS 15 0.900 -3.875 -4.558 0.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv5A11 ASN 173 H 0.06 0.11 0.13 -0.55 8.53 8.28 2iv5A11 ASN 173 HA 0.05 0.01 0.22 -0.75 4.76 4.29 2iv5A11 ASN 173 HB2 0.02 0.03 0.09 -0.04 2.88 2.98 2iv5A11 ASN 173 HB3 0.00 0.02 -0.04 -0.04 2.79 2.73 2iv5A11 ASN 173 HD21 -0.07 -0.02 -0.06 -0.04 7.03 6.84 2iv5A11 ASN 173 HD22 -0.05 0.05 -0.00 -0.04 7.74 7.70 2iv5A11 ASN 174 H 0.06 0.14 0.10 -0.55 8.53 8.29 2iv5A11 ASN 174 HA 0.09 0.10 0.34 -0.75 4.76 4.53 2iv5A11 ASN 174 HB2 0.10 -0.06 0.13 -0.04 2.88 3.01 2iv5A11 ASN 174 HB3 0.08 0.09 0.03 -0.04 2.79 2.95 2iv5A11 ASN 174 HD21 0.04 0.03 0.04 -0.04 7.03 7.11 2iv5A11 ASN 174 HD22 0.03 0.05 0.04 -0.04 7.74 7.82 2iv5A11 PHE 175 H 0.22 0.11 -0.12 -0.55 8.34 7.99 2iv5A11 PHE 175 HA 0.02 0.10 0.34 -0.75 4.62 4.32 2iv5A11 PHE 175 HB2 0.01 0.04 0.09 -0.04 3.15 3.25 2iv5A11 PHE 175 HB3 0.02 -0.05 0.05 -0.04 3.06 3.03 2iv5A11 PHE 175 HD2 0.01 -0.01 -0.03 -0.04 7.28 7.21 2iv5A11 PHE 175 HE2 0.01 0.03 -0.03 -0.04 7.38 7.34 2iv5A11 PHE 175 HZ 0.01 0.04 -0.03 -0.04 7.32 7.29 2iv5A11 VAL 176 H 0.11 0.08 -0.34 -0.55 8.24 7.54 2iv5A11 VAL 176 HA -0.33 0.05 0.43 -0.75 4.13 3.54 2iv5A11 VAL 176 HB 0.04 0.08 0.20 -0.04 2.12 2.40 2iv5A11 VAL 176 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2iv5A11 VAL 176 HG23 0.04 0.01 0.03 -0.04 0.95 0.99 2iv5A11 HIS 177 H 0.11 0.76 0.08 -0.55 8.41 8.82 2iv5A11 HIS 177 HA -0.04 -0.03 0.36 -0.75 4.63 4.16 2iv5A11 HIS 177 HB2 -0.01 0.00 0.07 -0.04 3.26 3.28 2iv5A11 HIS 177 HB3 -0.01 0.08 0.04 -0.04 3.20 3.27 2iv5A11 HIS 177 HD2 -0.02 -0.02 0.05 -0.04 6.97 6.94 2iv5A11 HIS 177 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.72 2iv5A11 ASP 178 H -0.03 0.42 -0.69 -0.55 8.40 7.56 2iv5A11 ASP 178 HA -0.08 0.01 0.47 -0.75 4.63 4.27 2iv5A11 ASP 178 HB2 0.01 0.05 0.09 -0.04 2.71 2.82 2iv5A11 ASP 178 HB3 -0.10 0.12 0.10 -0.04 2.70 2.79 2iv5A11 CYS 179 H -0.27 0.51 0.17 -0.55 8.50 8.36 2iv5A11 CYS 179 HA -0.16 0.02 0.44 -0.75 4.58 4.12 2iv5A11 CYS 179 HB2 -0.55 0.05 0.22 -0.04 2.97 2.65 2iv5A11 CYS 179 HB3 -0.21 -0.02 0.04 -0.04 2.97 2.73 2iv5A11 VAL 180 H -0.11 0.76 -0.07 -0.55 8.24 8.26 2iv5A11 VAL 180 HA -0.05 0.02 0.34 -0.75 4.13 3.68 2iv5A11 VAL 180 HB -0.08 0.11 0.15 -0.04 2.12 2.26 2iv5A11 VAL 180 HG13 -0.08 -0.03 -0.07 -0.04 0.97 0.75 2iv5A11 VAL 180 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 2iv5A11 ASN 181 H -0.16 0.46 0.01 -0.55 8.53 8.29 2iv5A11 ASN 181 HA -0.08 -0.02 0.36 -0.75 4.76 4.27 2iv5A11 ASN 181 HB2 -0.19 0.11 0.19 -0.04 2.88 2.94 2iv5A11 ASN 181 HB3 -0.10 0.08 0.04 -0.04 2.79 2.77 2iv5A11 ASN 181 HD21 -0.15 -0.00 0.05 -0.04 7.03 6.88 2iv5A11 ASN 181 HD22 -0.08 0.01 0.01 -0.04 7.74 7.63 2iv5A11 ILE 182 H -0.08 0.59 -0.30 -0.55 8.25 7.91 2iv5A11 ILE 182 HA -0.03 -0.05 0.39 -0.75 4.18 3.73 2iv5A11 ILE 182 HB -0.08 0.06 0.28 -0.04 1.89 2.11 2iv5A11 ILE 182 HG12 -0.05 -0.03 0.13 -0.04 1.49 1.50 2iv5A11 ILE 182 HG13 -0.05 -0.10 -0.08 -0.04 1.21 0.94 2iv5A11 ILE 182 HG23 -0.03 -0.03 -0.02 -0.04 0.93 0.81 2iv5A11 ILE 182 HD13 -0.02 -0.03 0.03 -0.04 0.88 0.82 2iv5A11 THR 183 H -0.05 0.63 -0.39 -0.55 8.28 7.93 2iv5A11 THR 183 HA -0.02 0.04 0.75 -0.75 4.39 4.41 2iv5A11 THR 183 HB -0.04 0.22 0.17 -0.04 4.32 4.63 2iv5A11 THR 183 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.10 2iv5A11 ILE 184 H -0.01 0.57 0.20 -0.55 8.25 8.46 2iv5A11 ILE 184 HA 0.15 -0.01 0.54 -0.75 4.18 4.11 2iv5A11 ILE 184 HB 0.02 0.04 0.04 -0.04 1.89 1.95 2iv5A11 ILE 184 HG12 -0.11 -0.08 0.08 -0.04 1.49 1.34 2iv5A11 ILE 184 HG13 0.17 -0.01 0.08 -0.04 1.21 1.41 2iv5A11 ILE 184 HG23 -0.04 0.07 -0.03 -0.04 0.93 0.88 2iv5A11 ILE 184 HD13 -0.04 0.00 -0.02 -0.04 0.88 0.79 2iv5A11 LYS 185 H -0.00 0.47 -0.48 -0.55 8.42 7.85 2iv5A11 LYS 185 HA -0.01 -0.02 0.30 -0.75 4.32 3.84 2iv5A11 LYS 185 HB2 -0.01 0.12 0.11 -0.04 1.87 2.04 2iv5A11 LYS 185 HB3 -0.00 -0.03 0.08 -0.04 1.79 1.80 2iv5A11 LYS 185 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2iv5A11 LYS 185 HG3 -0.01 -0.03 -0.07 -0.04 1.46 1.32 2iv5A11 LYS 185 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 2iv5A11 LYS 185 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 2iv5A11 LYS 185 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2iv5A11 LYS 185 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2iv5A11 GLN 186 H 0.02 0.24 -0.18 -0.55 8.47 7.99 2iv5A11 GLN 186 HA 0.02 0.09 0.43 -0.75 4.36 4.15 2iv5A11 GLN 186 HB2 0.01 0.05 0.09 -0.04 2.15 2.26 2iv5A11 GLN 186 HB3 0.02 0.03 -0.11 -0.04 2.02 1.92 2iv5A11 GLN 186 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.32 2iv5A11 GLN 186 HG3 0.00 -0.00 0.01 -0.04 2.39 2.36 2iv5A11 GLN 186 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 2iv5A11 GLN 186 HE22 0.00 0.04 0.01 -0.04 7.69 7.71 2iv5A11 HIS 187 H 0.11 0.18 -0.24 -0.55 8.41 7.91 2iv5A11 HIS 187 HA -0.01 0.01 0.35 -0.75 4.63 4.22 2iv5A11 HIS 187 HB2 -0.02 0.08 0.18 -0.04 3.26 3.47 2iv5A11 HIS 187 HB3 -0.02 0.04 0.27 -0.04 3.20 3.45 2iv5A11 HIS 187 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.89 2iv5A11 HIS 187 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.71 2iv5A11 THR 188 H 0.01 0.66 -0.04 -0.55 8.28 8.37 2iv5A11 THR 188 HA -0.11 -0.03 0.41 -0.75 4.39 3.90 2iv5A11 THR 188 HB -0.04 0.20 0.10 -0.04 4.32 4.54 2iv5A11 THR 188 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.03 2iv5A11 VAL 189 H 0.02 0.30 -0.52 -0.55 8.24 7.49 2iv5A11 VAL 189 HA 0.01 0.03 0.75 -0.75 4.13 4.16 2iv5A11 VAL 189 HB 0.01 0.02 0.19 -0.04 2.12 2.30 2iv5A11 VAL 189 HG13 0.00 -0.03 0.14 -0.04 0.97 1.04 2iv5A11 VAL 189 HG23 -0.00 0.03 0.00 -0.04 0.95 0.95 2iv5A11 THR 190 H 0.06 0.50 -0.43 -0.55 8.28 7.86 2iv5A11 THR 190 HA 0.03 0.18 0.99 -0.75 4.39 4.84 2iv5A11 THR 190 HB 0.10 0.02 0.07 -0.04 4.32 4.47 2iv5A11 THR 190 HG23 0.04 -0.04 -0.08 -0.04 1.22 1.10 2iv5A11 THR 191 H 0.16 0.43 0.23 -0.55 8.28 8.55 2iv5A11 THR 191 HA 0.06 0.04 0.33 -0.75 4.39 4.06 2iv5A11 THR 191 HB 0.06 0.02 0.10 -0.04 4.32 4.46 2iv5A11 THR 191 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.11 2iv5A11 THR 192 H 0.02 -0.00 -0.78 -0.55 8.28 6.97 2iv5A11 THR 192 HA 0.01 0.06 0.60 -0.75 4.39 4.30 2iv5A11 THR 192 HB 0.00 0.20 0.11 -0.04 4.32 4.60 2iv5A11 THR 192 HG23 0.00 -0.05 -0.13 -0.04 1.22 1.00 2iv5A11 THR 193 H 0.01 0.03 -0.19 -0.55 8.28 7.59 2iv5A11 THR 193 HA 0.01 -0.07 0.49 -0.75 4.39 4.06 2iv5A11 THR 193 HB 0.01 -0.03 0.02 -0.04 4.32 4.27 2iv5A11 THR 193 HG23 0.00 -0.03 0.02 -0.04 1.22 1.17 2iv5A11 LYS 194 H 0.00 0.01 0.13 -0.55 8.42 8.01 2iv5A11 LYS 194 HA 0.00 -0.09 0.40 -0.75 4.32 3.88 2iv5A11 LYS 194 HB2 0.00 -0.07 -0.21 -0.04 1.87 1.55 2iv5A11 LYS 194 HB3 0.00 0.10 0.13 -0.04 1.79 1.98 2iv5A11 LYS 194 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 2iv5A11 LYS 194 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 2iv5A11 LYS 194 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2iv5A11 LYS 194 HD3 0.00 0.00 -0.06 -0.04 1.68 1.58 2iv5A11 LYS 194 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2iv5A11 LYS 194 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2iv5A11 GLY 195 H 0.00 0.19 -0.01 -0.55 8.43 8.07 2iv5A11 GLY 195 HA2 0.01 0.26 0.09 -0.51 4.01 3.86 2iv5A11 GLY 195 HA3 0.01 0.07 0.21 -0.51 4.01 3.79