============================================================================= 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 16.011 -1.113 -0.900 -99.200 -91.000 HIS 5 0.900 8.601 -0.895 6.440 -99.200 -91.000 HIS 15 0.900 -3.720 -5.021 0.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv5A14 ASN 173 H -0.35 0.09 0.12 -0.55 8.53 7.85 2iv5A14 ASN 173 HA -0.25 0.03 0.22 -0.75 4.76 4.01 2iv5A14 ASN 173 HB2 -0.07 0.01 0.09 -0.04 2.88 2.88 2iv5A14 ASN 173 HB3 -0.09 0.01 -0.03 -0.04 2.79 2.64 2iv5A14 ASN 173 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 2iv5A14 ASN 173 HD22 -0.02 0.04 0.02 -0.04 7.74 7.75 2iv5A14 ASN 174 H -0.20 0.11 0.12 -0.55 8.53 8.01 2iv5A14 ASN 174 HA -0.09 0.19 0.52 -0.75 4.76 4.62 2iv5A14 ASN 174 HB2 0.07 -0.11 0.20 -0.04 2.88 3.01 2iv5A14 ASN 174 HB3 0.00 0.10 0.04 -0.04 2.79 2.89 2iv5A14 ASN 174 HD21 -0.06 0.04 0.02 -0.04 7.03 6.98 2iv5A14 ASN 174 HD22 -0.04 0.06 0.00 -0.04 7.74 7.72 2iv5A14 PHE 175 H 0.14 0.13 0.09 -0.55 8.34 8.14 2iv5A14 PHE 175 HA 0.02 0.12 0.33 -0.75 4.62 4.34 2iv5A14 PHE 175 HB2 0.01 0.09 0.03 -0.04 3.15 3.24 2iv5A14 PHE 175 HB3 0.01 0.04 0.13 -0.04 3.06 3.20 2iv5A14 PHE 175 HD2 0.01 0.03 -0.10 -0.04 7.28 7.18 2iv5A14 PHE 175 HE2 0.01 0.03 -0.00 -0.04 7.38 7.38 2iv5A14 PHE 175 HZ 0.01 0.06 0.00 -0.04 7.32 7.35 2iv5A14 VAL 176 H -1.07 0.01 -0.75 -0.55 8.24 5.88 2iv5A14 VAL 176 HA 0.01 0.11 0.52 -0.75 4.13 4.02 2iv5A14 VAL 176 HB -0.58 0.00 -0.00 -0.04 2.12 1.50 2iv5A14 VAL 176 HG13 -0.09 0.01 -0.12 -0.04 0.97 0.73 2iv5A14 VAL 176 HG23 0.05 0.02 -0.04 -0.04 0.95 0.94 2iv5A14 HIS 177 H -0.11 0.60 0.01 -0.55 8.41 8.37 2iv5A14 HIS 177 HA -0.07 -0.04 0.37 -0.75 4.63 4.15 2iv5A14 HIS 177 HB2 -0.11 0.21 0.28 -0.04 3.26 3.60 2iv5A14 HIS 177 HB3 -0.07 0.04 0.17 -0.04 3.20 3.29 2iv5A14 HIS 177 HD2 -0.05 0.00 0.05 -0.04 6.97 6.93 2iv5A14 HIS 177 HE1 -0.02 0.01 0.02 -0.04 7.75 7.72 2iv5A14 ASP 178 H 0.04 0.30 -0.87 -0.55 8.40 7.32 2iv5A14 ASP 178 HA 0.08 0.06 0.49 -0.75 4.63 4.51 2iv5A14 ASP 178 HB2 0.06 0.01 0.01 -0.04 2.71 2.75 2iv5A14 ASP 178 HB3 0.07 0.12 0.04 -0.04 2.70 2.88 2iv5A14 CYS 179 H 0.04 0.35 0.11 -0.55 8.50 8.45 2iv5A14 CYS 179 HA 0.03 0.03 0.43 -0.75 4.58 4.31 2iv5A14 CYS 179 HB2 0.08 0.10 0.27 -0.04 2.97 3.37 2iv5A14 CYS 179 HB3 0.03 -0.02 0.03 -0.04 2.97 2.97 2iv5A14 VAL 180 H -0.04 0.95 -0.08 -0.55 8.24 8.52 2iv5A14 VAL 180 HA -0.04 0.03 0.32 -0.75 4.13 3.68 2iv5A14 VAL 180 HB -0.16 0.08 0.05 -0.04 2.12 2.05 2iv5A14 VAL 180 HG13 -0.17 -0.02 -0.09 -0.04 0.97 0.65 2iv5A14 VAL 180 HG23 -0.08 -0.01 -0.05 -0.04 0.95 0.77 2iv5A14 ASN 181 H -0.11 0.45 -0.04 -0.55 8.53 8.29 2iv5A14 ASN 181 HA -0.03 -0.01 0.35 -0.75 4.76 4.31 2iv5A14 ASN 181 HB2 -0.04 0.14 0.20 -0.04 2.88 3.13 2iv5A14 ASN 181 HB3 0.01 0.07 0.04 -0.04 2.79 2.87 2iv5A14 ASN 181 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 2iv5A14 ASN 181 HD22 0.03 0.02 0.04 -0.04 7.74 7.79 2iv5A14 ILE 182 H 0.00 0.59 -0.31 -0.55 8.25 7.98 2iv5A14 ILE 182 HA 0.01 -0.04 0.38 -0.75 4.18 3.78 2iv5A14 ILE 182 HB 0.02 0.05 0.25 -0.04 1.89 2.17 2iv5A14 ILE 182 HG12 0.02 -0.09 0.05 -0.04 1.49 1.43 2iv5A14 ILE 182 HG13 0.02 0.01 0.12 -0.04 1.21 1.32 2iv5A14 ILE 182 HG23 0.02 -0.03 0.00 -0.04 0.93 0.87 2iv5A14 ILE 182 HD13 0.03 -0.09 -0.26 -0.04 0.88 0.52 2iv5A14 THR 183 H -0.00 0.62 -0.41 -0.55 8.28 7.94 2iv5A14 THR 183 HA 0.00 0.05 0.77 -0.75 4.39 4.45 2iv5A14 THR 183 HB -0.01 0.22 0.16 -0.04 4.32 4.65 2iv5A14 THR 183 HG23 -0.02 -0.03 -0.06 -0.04 1.22 1.06 2iv5A14 ILE 184 H 0.00 0.54 0.19 -0.55 8.25 8.43 2iv5A14 ILE 184 HA 0.08 0.02 0.56 -0.75 4.18 4.08 2iv5A14 ILE 184 HB 0.03 0.04 0.03 -0.04 1.89 1.94 2iv5A14 ILE 184 HG12 0.13 -0.06 0.07 -0.04 1.49 1.59 2iv5A14 ILE 184 HG13 0.32 -0.01 0.11 -0.04 1.21 1.59 2iv5A14 ILE 184 HG23 0.01 0.06 -0.03 -0.04 0.93 0.93 2iv5A14 ILE 184 HD13 0.11 0.00 -0.02 -0.04 0.88 0.94 2iv5A14 LYS 185 H 0.02 0.43 -0.48 -0.55 8.42 7.83 2iv5A14 LYS 185 HA 0.02 -0.02 0.30 -0.75 4.32 3.86 2iv5A14 LYS 185 HB2 0.01 0.14 0.10 -0.04 1.87 2.08 2iv5A14 LYS 185 HB3 0.02 -0.04 0.07 -0.04 1.79 1.79 2iv5A14 LYS 185 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 2iv5A14 LYS 185 HG3 0.01 -0.05 -0.03 -0.04 1.46 1.35 2iv5A14 LYS 185 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 2iv5A14 LYS 185 HD3 0.01 0.03 0.00 -0.04 1.68 1.69 2iv5A14 LYS 185 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2iv5A14 LYS 185 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2iv5A14 GLN 186 H 0.03 0.23 -0.21 -0.55 8.47 7.97 2iv5A14 GLN 186 HA 0.03 0.06 0.31 -0.75 4.36 4.01 2iv5A14 GLN 186 HB2 0.02 0.05 0.08 -0.04 2.15 2.26 2iv5A14 GLN 186 HB3 0.03 0.04 -0.11 -0.04 2.02 1.94 2iv5A14 GLN 186 HG2 0.01 -0.04 0.01 -0.04 2.40 2.35 2iv5A14 GLN 186 HG3 0.01 -0.00 0.01 -0.04 2.39 2.37 2iv5A14 GLN 186 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 2iv5A14 GLN 186 HE22 0.01 0.05 0.01 -0.04 7.69 7.72 2iv5A14 HIS 187 H 0.11 0.10 -0.32 -0.55 8.41 7.76 2iv5A14 HIS 187 HA -0.01 -0.00 0.35 -0.75 4.63 4.22 2iv5A14 HIS 187 HB2 -0.01 -0.03 0.22 -0.04 3.26 3.40 2iv5A14 HIS 187 HB3 -0.01 0.04 0.23 -0.04 3.20 3.41 2iv5A14 HIS 187 HD2 -0.01 -0.04 0.10 -0.04 6.97 6.98 2iv5A14 HIS 187 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 2iv5A14 THR 188 H 0.05 0.53 -0.04 -0.55 8.28 8.27 2iv5A14 THR 188 HA -0.10 -0.04 0.42 -0.75 4.39 3.91 2iv5A14 THR 188 HB -0.00 0.17 0.11 -0.04 4.32 4.56 2iv5A14 THR 188 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 2iv5A14 VAL 189 H 0.03 0.36 -0.47 -0.55 8.24 7.61 2iv5A14 VAL 189 HA 0.00 -0.00 0.76 -0.75 4.13 4.14 2iv5A14 VAL 189 HB 0.02 0.02 0.16 -0.04 2.12 2.27 2iv5A14 VAL 189 HG13 0.01 -0.04 0.11 -0.04 0.97 1.01 2iv5A14 VAL 189 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.86 2iv5A14 THR 190 H 0.03 0.46 -0.40 -0.55 8.28 7.81 2iv5A14 THR 190 HA 0.03 0.40 1.00 -0.75 4.39 5.07 2iv5A14 THR 190 HB 0.13 -0.00 0.07 -0.04 4.32 4.47 2iv5A14 THR 190 HG23 0.11 -0.06 -0.08 -0.04 1.22 1.14 2iv5A14 THR 191 H 0.04 0.44 0.21 -0.55 8.28 8.42 2iv5A14 THR 191 HA 0.03 0.02 0.31 -0.75 4.39 3.99 2iv5A14 THR 191 HB -0.10 0.03 0.10 -0.04 4.32 4.31 2iv5A14 THR 191 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.07 2iv5A14 THR 192 H -0.01 0.08 -0.58 -0.55 8.28 7.23 2iv5A14 THR 192 HA -0.01 0.08 0.64 -0.75 4.39 4.35 2iv5A14 THR 192 HB -0.02 0.23 0.14 -0.04 4.32 4.64 2iv5A14 THR 192 HG23 -0.01 -0.04 -0.14 -0.04 1.22 1.00 2iv5A14 THR 193 H 0.00 0.08 -0.25 -0.55 8.28 7.56 2iv5A14 THR 193 HA 0.00 0.02 0.73 -0.75 4.39 4.38 2iv5A14 THR 193 HB 0.00 -0.04 0.06 -0.04 4.32 4.30 2iv5A14 THR 193 HG23 0.01 0.05 -0.07 -0.04 1.22 1.16 2iv5A14 LYS 194 H 0.00 0.05 0.11 -0.55 8.42 8.03 2iv5A14 LYS 194 HA 0.01 -0.08 0.36 -0.75 4.32 3.86 2iv5A14 LYS 194 HB2 0.01 0.07 -0.17 -0.04 1.87 1.73 2iv5A14 LYS 194 HB3 0.01 -0.01 0.10 -0.04 1.79 1.84 2iv5A14 LYS 194 HG2 0.00 -0.02 0.10 -0.04 1.46 1.51 2iv5A14 LYS 194 HG3 0.00 -0.01 0.01 -0.04 1.46 1.43 2iv5A14 LYS 194 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2iv5A14 LYS 194 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2iv5A14 LYS 194 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 2iv5A14 LYS 194 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2iv5A14 GLY 195 H 0.01 0.04 -0.13 -0.55 8.43 7.80 2iv5A14 GLY 195 HA2 0.01 -0.05 0.09 -0.51 4.01 3.56 2iv5A14 GLY 195 HA3 0.02 0.26 -0.10 -0.51 4.01 3.68