============================================================================= 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 14.354 1.499 -2.795 -99.200 -91.000 HIS 5 0.900 8.978 -1.997 6.474 -99.200 -91.000 HIS 15 0.900 -3.808 -4.964 0.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv5A22 ASN 173 H 0.07 0.10 0.13 -0.55 8.53 8.28 2iv5A22 ASN 173 HA 0.07 0.01 0.21 -0.75 4.76 4.29 2iv5A22 ASN 173 HB2 0.04 0.02 0.09 -0.04 2.88 2.99 2iv5A22 ASN 173 HB3 0.06 0.02 -0.06 -0.04 2.79 2.78 2iv5A22 ASN 173 HD21 0.02 0.00 -0.03 -0.04 7.03 6.98 2iv5A22 ASN 173 HD22 -0.02 0.04 -0.00 -0.04 7.74 7.72 2iv5A22 ASN 174 H 0.10 0.12 0.10 -0.55 8.53 8.30 2iv5A22 ASN 174 HA 0.14 0.12 0.35 -0.75 4.76 4.61 2iv5A22 ASN 174 HB2 0.07 0.06 0.13 -0.04 2.88 3.10 2iv5A22 ASN 174 HB3 0.09 -0.07 0.16 -0.04 2.79 2.93 2iv5A22 ASN 174 HD21 0.07 -0.03 -0.05 -0.04 7.03 6.98 2iv5A22 ASN 174 HD22 0.04 0.05 -0.08 -0.04 7.74 7.71 2iv5A22 PHE 175 H 0.22 0.11 -0.06 -0.55 8.34 8.06 2iv5A22 PHE 175 HA 0.02 0.10 0.32 -0.75 4.62 4.31 2iv5A22 PHE 175 HB2 0.02 0.05 0.10 -0.04 3.15 3.27 2iv5A22 PHE 175 HB3 0.02 -0.06 0.06 -0.04 3.06 3.03 2iv5A22 PHE 175 HD2 0.01 -0.04 -0.04 -0.04 7.28 7.17 2iv5A22 PHE 175 HE2 0.01 0.03 -0.04 -0.04 7.38 7.34 2iv5A22 PHE 175 HZ 0.01 0.04 -0.03 -0.04 7.32 7.29 2iv5A22 VAL 176 H 0.29 0.10 -0.33 -0.55 8.24 7.76 2iv5A22 VAL 176 HA -0.21 0.05 0.46 -0.75 4.13 3.68 2iv5A22 VAL 176 HB 0.13 0.06 0.13 -0.04 2.12 2.39 2iv5A22 VAL 176 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.84 2iv5A22 VAL 176 HG23 0.24 0.01 0.03 -0.04 0.95 1.18 2iv5A22 HIS 177 H 0.13 0.81 0.07 -0.55 8.41 8.88 2iv5A22 HIS 177 HA -0.02 -0.05 0.37 -0.75 4.63 4.18 2iv5A22 HIS 177 HB2 0.01 0.11 0.10 -0.04 3.26 3.44 2iv5A22 HIS 177 HB3 -0.00 0.04 0.07 -0.04 3.20 3.26 2iv5A22 HIS 177 HD2 -0.01 -0.09 0.16 -0.04 6.97 6.99 2iv5A22 HIS 177 HE1 0.00 0.01 -0.00 -0.04 7.75 7.72 2iv5A22 ASP 178 H -0.02 0.43 -0.77 -0.55 8.40 7.49 2iv5A22 ASP 178 HA -0.06 0.02 0.52 -0.75 4.63 4.37 2iv5A22 ASP 178 HB2 -0.06 0.01 0.05 -0.04 2.71 2.67 2iv5A22 ASP 178 HB3 -0.17 0.10 0.10 -0.04 2.70 2.68 2iv5A22 CYS 179 H -0.23 0.40 0.20 -0.55 8.50 8.32 2iv5A22 CYS 179 HA -0.13 0.03 0.43 -0.75 4.58 4.16 2iv5A22 CYS 179 HB2 -0.40 0.02 0.22 -0.04 2.97 2.77 2iv5A22 CYS 179 HB3 -0.13 -0.01 0.04 -0.04 2.97 2.82 2iv5A22 VAL 180 H -0.03 0.83 -0.06 -0.55 8.24 8.43 2iv5A22 VAL 180 HA 0.00 0.03 0.33 -0.75 4.13 3.73 2iv5A22 VAL 180 HB 0.09 0.10 0.11 -0.04 2.12 2.37 2iv5A22 VAL 180 HG13 0.09 -0.02 -0.08 -0.04 0.97 0.92 2iv5A22 VAL 180 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.88 2iv5A22 ASN 181 H 0.05 0.44 -0.03 -0.55 8.53 8.44 2iv5A22 ASN 181 HA 0.03 -0.02 0.35 -0.75 4.76 4.36 2iv5A22 ASN 181 HB2 -0.01 0.13 0.20 -0.04 2.88 3.15 2iv5A22 ASN 181 HB3 -0.02 0.08 0.03 -0.04 2.79 2.84 2iv5A22 ASN 181 HD21 -0.02 -0.00 0.00 -0.04 7.03 6.97 2iv5A22 ASN 181 HD22 -0.05 0.03 0.04 -0.04 7.74 7.71 2iv5A22 ILE 182 H -0.03 0.59 -0.32 -0.55 8.25 7.94 2iv5A22 ILE 182 HA -0.02 -0.04 0.38 -0.75 4.18 3.75 2iv5A22 ILE 182 HB -0.06 0.05 0.27 -0.04 1.89 2.12 2iv5A22 ILE 182 HG12 -0.04 -0.09 0.05 -0.04 1.49 1.38 2iv5A22 ILE 182 HG13 -0.04 -0.00 0.13 -0.04 1.21 1.25 2iv5A22 ILE 182 HG23 -0.03 -0.03 -0.04 -0.04 0.93 0.78 2iv5A22 ILE 182 HD13 -0.08 -0.09 -0.18 -0.04 0.88 0.49 2iv5A22 THR 183 H -0.01 0.63 -0.39 -0.55 8.28 7.97 2iv5A22 THR 183 HA -0.01 0.05 0.76 -0.75 4.39 4.44 2iv5A22 THR 183 HB -0.02 0.23 0.17 -0.04 4.32 4.66 2iv5A22 THR 183 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 2iv5A22 ILE 184 H 0.02 0.55 0.19 -0.55 8.25 8.47 2iv5A22 ILE 184 HA 0.10 0.01 0.55 -0.75 4.18 4.09 2iv5A22 ILE 184 HB 0.07 0.05 0.03 -0.04 1.89 1.99 2iv5A22 ILE 184 HG12 0.14 -0.07 0.07 -0.04 1.49 1.59 2iv5A22 ILE 184 HG13 0.35 -0.02 0.11 -0.04 1.21 1.60 2iv5A22 ILE 184 HG23 0.04 0.06 -0.03 -0.04 0.93 0.96 2iv5A22 ILE 184 HD13 0.16 0.00 -0.01 -0.04 0.88 0.99 2iv5A22 LYS 185 H 0.02 0.44 -0.50 -0.55 8.42 7.82 2iv5A22 LYS 185 HA 0.01 -0.02 0.30 -0.75 4.32 3.86 2iv5A22 LYS 185 HB2 0.00 0.15 0.10 -0.04 1.87 2.09 2iv5A22 LYS 185 HB3 0.01 -0.04 0.07 -0.04 1.79 1.78 2iv5A22 LYS 185 HG2 -0.00 -0.00 -0.01 -0.04 1.46 1.41 2iv5A22 LYS 185 HG3 0.00 -0.04 -0.10 -0.04 1.46 1.29 2iv5A22 LYS 185 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 2iv5A22 LYS 185 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.62 2iv5A22 LYS 185 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 2iv5A22 LYS 185 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2iv5A22 GLN 186 H 0.02 0.24 -0.21 -0.55 8.47 7.98 2iv5A22 GLN 186 HA 0.02 0.07 0.31 -0.75 4.36 4.01 2iv5A22 GLN 186 HB2 0.02 0.07 0.08 -0.04 2.15 2.28 2iv5A22 GLN 186 HB3 0.03 0.01 -0.12 -0.04 2.02 1.89 2iv5A22 GLN 186 HG2 0.01 -0.02 0.01 -0.04 2.40 2.36 2iv5A22 GLN 186 HG3 0.01 0.01 0.01 -0.04 2.39 2.37 2iv5A22 GLN 186 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 2iv5A22 GLN 186 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 2iv5A22 HIS 187 H 0.12 0.13 -0.31 -0.55 8.41 7.80 2iv5A22 HIS 187 HA -0.00 -0.03 0.34 -0.75 4.63 4.19 2iv5A22 HIS 187 HB2 -0.00 -0.01 0.21 -0.04 3.26 3.42 2iv5A22 HIS 187 HB3 -0.00 0.07 0.24 -0.04 3.20 3.46 2iv5A22 HIS 187 HD2 -0.00 -0.08 0.10 -0.04 6.97 6.94 2iv5A22 HIS 187 HE1 0.00 0.00 -0.01 -0.04 7.75 7.71 2iv5A22 THR 188 H 0.05 0.58 -0.04 -0.55 8.28 8.32 2iv5A22 THR 188 HA -0.10 -0.05 0.45 -0.75 4.39 3.93 2iv5A22 THR 188 HB -0.01 0.18 0.12 -0.04 4.32 4.58 2iv5A22 THR 188 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 2iv5A22 VAL 189 H 0.02 0.38 -0.45 -0.55 8.24 7.65 2iv5A22 VAL 189 HA 0.00 0.04 0.74 -0.75 4.13 4.16 2iv5A22 VAL 189 HB 0.01 0.00 0.15 -0.04 2.12 2.24 2iv5A22 VAL 189 HG13 0.00 -0.02 0.10 -0.04 0.97 1.01 2iv5A22 VAL 189 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 2iv5A22 THR 190 H 0.03 0.47 -0.38 -0.55 8.28 7.85 2iv5A22 THR 190 HA 0.03 0.12 0.94 -0.75 4.39 4.73 2iv5A22 THR 190 HB 0.13 0.08 0.06 -0.04 4.32 4.55 2iv5A22 THR 190 HG23 0.11 -0.04 -0.11 -0.04 1.22 1.14 2iv5A22 THR 191 H 0.03 0.54 0.25 -0.55 8.28 8.55 2iv5A22 THR 191 HA 0.03 0.08 0.51 -0.75 4.39 4.25 2iv5A22 THR 191 HB -0.02 0.02 0.05 -0.04 4.32 4.32 2iv5A22 THR 191 HG23 -0.02 0.02 0.05 -0.04 1.22 1.22 2iv5A22 THR 192 H -0.02 0.24 0.04 -0.55 8.28 7.98 2iv5A22 THR 192 HA -0.01 0.04 0.36 -0.75 4.39 4.02 2iv5A22 THR 192 HB -0.01 -0.00 0.04 -0.04 4.32 4.31 2iv5A22 THR 192 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.19 2iv5A22 THR 193 H 0.00 0.02 -0.52 -0.55 8.28 7.23 2iv5A22 THR 193 HA 0.00 0.08 0.44 -0.75 4.39 4.16 2iv5A22 THR 193 HB 0.01 0.03 -0.12 -0.04 4.32 4.19 2iv5A22 THR 193 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.93 2iv5A22 LYS 194 H 0.01 0.33 -0.37 -0.55 8.42 7.84 2iv5A22 LYS 194 HA 0.02 -0.03 0.42 -0.75 4.32 3.97 2iv5A22 LYS 194 HB2 0.00 0.09 -0.28 -0.04 1.87 1.65 2iv5A22 LYS 194 HB3 0.01 -0.10 0.13 -0.04 1.79 1.78 2iv5A22 LYS 194 HG2 0.02 -0.09 0.24 -0.04 1.46 1.59 2iv5A22 LYS 194 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 2iv5A22 LYS 194 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2iv5A22 LYS 194 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 2iv5A22 LYS 194 HE2 0.02 -0.06 0.02 -0.04 2.99 2.94 2iv5A22 LYS 194 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2iv5A22 GLY 195 H 0.01 0.12 -0.05 -0.55 8.43 7.97 2iv5A22 GLY 195 HA2 0.01 0.02 0.14 -0.51 4.01 3.66 2iv5A22 GLY 195 HA3 0.01 -0.01 0.15 -0.51 4.01 3.65