============================================================================= 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 4.267 -9.247 -0.498 -99.200 -91.000 HIS 5 0.900 -3.676 -7.137 6.437 -99.200 -91.000 HIS 15 0.900 -0.031 0.737 5.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv6A6 ASN 173 H -0.02 0.28 0.18 -0.55 8.53 8.43 2iv6A6 ASN 173 HA 0.04 -0.16 0.16 -0.75 4.76 4.05 2iv6A6 ASN 173 HB2 -0.32 0.07 -0.04 -0.04 2.88 2.55 2iv6A6 ASN 173 HB3 -0.40 -0.17 0.10 -0.04 2.79 2.28 2iv6A6 ASN 173 HD21 -0.30 0.06 0.02 -0.04 7.03 6.78 2iv6A6 ASN 173 HD22 -0.22 0.01 0.04 -0.04 7.74 7.53 2iv6A6 ASN 174 H -0.03 0.14 -0.03 -0.55 8.53 8.07 2iv6A6 ASN 174 HA -0.05 -0.06 0.36 -0.75 4.76 4.25 2iv6A6 ASN 174 HB2 -0.12 -0.01 -0.31 -0.04 2.88 2.40 2iv6A6 ASN 174 HB3 -0.08 0.18 0.38 -0.04 2.79 3.23 2iv6A6 ASN 174 HD21 -0.09 0.06 -0.08 -0.04 7.03 6.88 2iv6A6 ASN 174 HD22 -0.08 -0.17 0.01 -0.04 7.74 7.45 2iv6A6 PHE 175 H 0.19 0.65 -0.40 -0.55 8.34 8.23 2iv6A6 PHE 175 HA 0.01 0.22 0.51 -0.75 4.62 4.61 2iv6A6 PHE 175 HB2 0.01 0.06 0.18 -0.04 3.15 3.37 2iv6A6 PHE 175 HB3 0.02 0.01 0.12 -0.04 3.06 3.16 2iv6A6 PHE 175 HD2 0.00 0.01 0.03 -0.04 7.28 7.28 2iv6A6 PHE 175 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.35 2iv6A6 PHE 175 HZ 0.00 0.03 -0.02 -0.04 7.32 7.30 2iv6A6 VAL 176 H 0.24 0.19 0.05 -0.55 8.24 8.18 2iv6A6 VAL 176 HA 0.09 0.19 0.42 -0.75 4.13 4.08 2iv6A6 VAL 176 HB 0.11 -0.05 0.12 -0.04 2.12 2.26 2iv6A6 VAL 176 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.84 2iv6A6 VAL 176 HG23 0.04 0.04 0.05 -0.04 0.95 1.03 2iv6A6 HIS 177 H 0.26 0.07 -0.24 -0.55 8.41 7.96 2iv6A6 HIS 177 HA 0.02 0.16 0.31 -0.75 4.63 4.37 2iv6A6 HIS 177 HB2 0.00 -0.30 0.03 -0.04 3.26 2.96 2iv6A6 HIS 177 HB3 0.01 0.03 0.01 -0.04 3.20 3.21 2iv6A6 HIS 177 HD2 0.02 0.02 0.02 -0.04 6.97 6.98 2iv6A6 HIS 177 HE1 0.01 0.07 0.01 -0.04 7.75 7.80 2iv6A6 ASN 178 H 0.10 0.29 -1.34 -0.55 8.53 7.05 2iv6A6 ASN 178 HA 0.05 -0.13 0.31 -0.75 4.76 4.23 2iv6A6 ASN 178 HB2 0.02 0.34 0.26 -0.04 2.88 3.46 2iv6A6 ASN 178 HB3 0.05 0.10 0.10 -0.04 2.79 3.00 2iv6A6 ASN 178 HD21 0.03 0.04 -0.06 -0.04 7.03 7.00 2iv6A6 ASN 178 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 2iv6A6 CYS 179 H 0.03 0.70 -0.31 -0.55 8.50 8.38 2iv6A6 CYS 179 HA 0.01 0.06 0.38 -0.75 4.58 4.28 2iv6A6 CYS 179 HB2 0.00 0.01 0.12 -0.04 2.97 3.07 2iv6A6 CYS 179 HB3 -0.02 0.01 0.09 -0.04 2.97 3.01 2iv6A6 VAL 180 H 0.01 0.44 -0.14 -0.55 8.24 8.01 2iv6A6 VAL 180 HA 0.01 0.18 0.78 -0.75 4.13 4.35 2iv6A6 VAL 180 HB 0.03 -0.01 0.13 -0.04 2.12 2.22 2iv6A6 VAL 180 HG13 0.04 -0.01 -0.01 -0.04 0.97 0.95 2iv6A6 VAL 180 HG23 -0.04 -0.01 -0.05 -0.04 0.95 0.81 2iv6A6 ASN 181 H 0.06 0.67 0.13 -0.55 8.53 8.85 2iv6A6 ASN 181 HA 0.07 0.03 0.42 -0.75 4.76 4.53 2iv6A6 ASN 181 HB2 0.08 -0.02 -0.21 -0.04 2.88 2.69 2iv6A6 ASN 181 HB3 0.04 0.15 0.03 -0.04 2.79 2.97 2iv6A6 ASN 181 HD21 0.05 0.14 0.02 -0.04 7.03 7.20 2iv6A6 ASN 181 HD22 0.09 -0.35 0.17 -0.04 7.74 7.60 2iv6A6 ILE 182 H 0.03 1.08 -0.02 -0.55 8.25 8.78 2iv6A6 ILE 182 HA 0.01 -0.03 0.29 -0.75 4.18 3.70 2iv6A6 ILE 182 HB 0.01 0.08 0.09 -0.04 1.89 2.03 2iv6A6 ILE 182 HG12 0.01 -0.04 -0.00 -0.04 1.49 1.42 2iv6A6 ILE 182 HG13 0.01 -0.11 0.09 -0.04 1.21 1.17 2iv6A6 ILE 182 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.76 2iv6A6 ILE 182 HD13 0.02 -0.05 -0.15 -0.04 0.88 0.65 2iv6A6 THR 183 H 0.01 0.18 -0.22 -0.55 8.28 7.70 2iv6A6 THR 183 HA 0.01 0.01 0.29 -0.75 4.39 3.94 2iv6A6 THR 183 HB 0.01 0.09 0.06 -0.04 4.32 4.45 2iv6A6 THR 183 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.11 2iv6A6 ILE 184 H 0.02 0.18 -0.90 -0.55 8.25 7.00 2iv6A6 ILE 184 HA 0.01 0.08 0.71 -0.75 4.18 4.23 2iv6A6 ILE 184 HB 0.03 -0.00 0.30 -0.04 1.89 2.17 2iv6A6 ILE 184 HG12 0.01 -0.00 -0.00 -0.04 1.49 1.46 2iv6A6 ILE 184 HG13 0.02 0.03 -0.11 -0.04 1.21 1.11 2iv6A6 ILE 184 HG23 0.01 -0.09 -0.07 -0.04 0.93 0.73 2iv6A6 ILE 184 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 2iv6A6 LYS 185 H 0.02 0.23 0.23 -0.55 8.42 8.34 2iv6A6 LYS 185 HA 0.01 -0.14 0.26 -0.75 4.32 3.70 2iv6A6 LYS 185 HB2 0.00 0.29 -0.43 -0.04 1.87 1.69 2iv6A6 LYS 185 HB3 0.00 0.01 0.43 -0.04 1.79 2.19 2iv6A6 LYS 185 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 2iv6A6 LYS 185 HG3 0.00 -0.10 0.00 -0.04 1.46 1.32 2iv6A6 LYS 185 HD2 0.00 -0.12 -0.04 -0.04 1.69 1.49 2iv6A6 LYS 185 HD3 0.01 0.25 0.00 -0.04 1.68 1.89 2iv6A6 LYS 185 HE2 0.00 0.07 -0.07 -0.04 2.99 2.95 2iv6A6 LYS 185 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2iv6A6 GLN 186 H 0.02 -0.15 0.07 -0.55 8.47 7.87 2iv6A6 GLN 186 HA -0.01 0.34 0.90 -0.75 4.36 4.83 2iv6A6 GLN 186 HB2 -0.04 -0.11 0.05 -0.04 2.15 2.01 2iv6A6 GLN 186 HB3 -0.08 0.02 -0.02 -0.04 2.02 1.90 2iv6A6 GLN 186 HG2 -0.03 0.03 -0.01 -0.04 2.40 2.35 2iv6A6 GLN 186 HG3 -0.02 0.25 -0.50 -0.04 2.39 2.08 2iv6A6 GLN 186 HE21 -0.01 0.14 -0.11 -0.04 6.97 6.95 2iv6A6 GLN 186 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.58 2iv6A6 HIS 187 H 0.06 0.12 0.15 -0.55 8.41 8.20 2iv6A6 HIS 187 HA -0.02 0.19 0.40 -0.75 4.63 4.45 2iv6A6 HIS 187 HB2 -0.01 0.01 0.22 -0.04 3.26 3.44 2iv6A6 HIS 187 HB3 -0.02 -0.08 0.16 -0.04 3.20 3.22 2iv6A6 HIS 187 HD2 -0.02 0.01 0.03 -0.04 6.97 6.94 2iv6A6 HIS 187 HE1 -0.02 0.06 -0.02 -0.04 7.75 7.72 2iv6A6 THR 188 H 0.09 0.08 0.07 -0.55 8.28 7.98 2iv6A6 THR 188 HA -0.04 -0.07 0.35 -0.75 4.39 3.88 2iv6A6 THR 188 HB 0.00 -0.04 0.02 -0.04 4.32 4.26 2iv6A6 THR 188 HG23 -0.08 0.06 -0.00 -0.04 1.22 1.16 2iv6A6 VAL 189 H 0.02 -0.21 -1.20 -0.55 8.24 6.30 2iv6A6 VAL 189 HA -0.01 0.09 0.32 -0.75 4.13 3.77 2iv6A6 VAL 189 HB 0.00 -0.00 -0.20 -0.04 2.12 1.88 2iv6A6 VAL 189 HG13 -0.01 0.03 -0.18 -0.04 0.97 0.77 2iv6A6 VAL 189 HG23 -0.00 -0.00 -0.25 -0.04 0.95 0.65 2iv6A6 THR 190 H 0.01 0.95 0.28 -0.55 8.28 8.97 2iv6A6 THR 190 HA -0.00 0.01 0.39 -0.75 4.39 4.03 2iv6A6 THR 190 HB -0.01 0.08 0.18 -0.04 4.32 4.52 2iv6A6 THR 190 HG23 0.06 -0.03 -0.09 -0.04 1.22 1.12 2iv6A6 THR 191 H 0.03 0.43 -0.46 -0.55 8.28 7.73 2iv6A6 THR 191 HA 0.00 0.15 0.75 -0.75 4.39 4.54 2iv6A6 THR 191 HB -0.03 -0.12 0.04 -0.04 4.32 4.17 2iv6A6 THR 191 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.08 2iv6A6 THR 192 H -0.06 -0.13 0.13 -0.55 8.28 7.67 2iv6A6 THR 192 HA -0.10 -0.10 0.43 -0.75 4.39 3.86 2iv6A6 THR 192 HB -0.03 0.19 0.35 -0.04 4.32 4.78 2iv6A6 THR 192 HG23 -0.04 -0.07 0.09 -0.04 1.22 1.16 2iv6A6 THR 193 H -0.05 -0.09 -0.69 -0.55 8.28 6.90 2iv6A6 THR 193 HA -0.02 -0.03 0.20 -0.75 4.39 3.79 2iv6A6 THR 193 HB -0.16 0.17 -0.23 -0.04 4.32 4.07 2iv6A6 THR 193 HG23 0.06 -0.00 0.05 -0.04 1.22 1.28 2iv6A6 LYS 194 H 0.01 -0.03 0.04 -0.55 8.42 7.89 2iv6A6 LYS 194 HA 0.02 -0.09 0.40 -0.75 4.32 3.89 2iv6A6 LYS 194 HB2 -0.01 0.03 -0.32 -0.04 1.87 1.53 2iv6A6 LYS 194 HB3 -0.01 0.16 0.38 -0.04 1.79 2.28 2iv6A6 LYS 194 HG2 0.01 0.01 -0.02 -0.04 1.46 1.41 2iv6A6 LYS 194 HG3 0.02 -0.06 0.04 -0.04 1.46 1.42 2iv6A6 LYS 194 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 2iv6A6 LYS 194 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 2iv6A6 LYS 194 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 2iv6A6 LYS 194 HE3 0.04 -0.05 0.01 -0.04 2.99 2.95 2iv6A6 GLY 195 H 0.01 0.09 0.04 -0.55 8.43 8.03 2iv6A6 GLY 195 HA2 0.01 0.02 0.17 -0.51 4.01 3.69 2iv6A6 GLY 195 HA3 0.00 0.26 0.48 -0.51 4.01 4.24