============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 8 0.900 1.925 -6.238 1.165 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv4A12 VAL 180 H 0.00 0.05 0.09 -0.55 8.24 7.83 2iv4A12 VAL 180 HA 0.00 -0.06 0.18 -0.75 4.13 3.49 2iv4A12 VAL 180 HB 0.00 0.03 0.06 -0.04 2.12 2.17 2iv4A12 VAL 180 HG13 0.00 -0.00 0.10 -0.04 0.97 1.03 2iv4A12 VAL 180 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 2iv4A12 ASN 181 H 0.01 0.11 0.11 -0.55 8.53 8.21 2iv4A12 ASN 181 HA 0.01 0.14 0.63 -0.75 4.76 4.79 2iv4A12 ASN 181 HB2 0.01 0.03 0.17 -0.04 2.88 3.05 2iv4A12 ASN 181 HB3 0.01 0.12 -0.18 -0.04 2.79 2.70 2iv4A12 ASN 181 HD21 0.00 -0.18 -0.14 -0.04 7.03 6.67 2iv4A12 ASN 181 HD22 0.00 0.09 -0.07 -0.04 7.74 7.73 2iv4A12 ILE 182 H 0.01 0.09 0.14 -0.55 8.25 7.94 2iv4A12 ILE 182 HA 0.01 0.26 0.70 -0.75 4.18 4.40 2iv4A12 ILE 182 HB 0.01 -0.05 0.18 -0.04 1.89 1.99 2iv4A12 ILE 182 HG12 0.00 0.10 0.03 -0.04 1.49 1.58 2iv4A12 ILE 182 HG13 0.01 0.06 -0.02 -0.04 1.21 1.22 2iv4A12 ILE 182 HG23 0.01 0.03 -0.09 -0.04 0.93 0.83 2iv4A12 ILE 182 HD13 0.00 -0.04 0.05 -0.04 0.88 0.85 2iv4A12 THR 183 H 0.01 0.08 0.08 -0.55 8.28 7.90 2iv4A12 THR 183 HA 0.02 0.17 0.47 -0.75 4.39 4.30 2iv4A12 THR 183 HB 0.01 -0.02 0.10 -0.04 4.32 4.36 2iv4A12 THR 183 HG23 -0.00 0.03 -0.07 -0.04 1.22 1.14 2iv4A12 ILE 184 H 0.02 0.03 -0.24 -0.55 8.25 7.52 2iv4A12 ILE 184 HA 0.08 0.10 0.32 -0.75 4.18 3.93 2iv4A12 ILE 184 HB 0.02 -0.08 0.03 -0.04 1.89 1.82 2iv4A12 ILE 184 HG12 0.03 0.09 0.02 -0.04 1.49 1.59 2iv4A12 ILE 184 HG13 0.03 -0.02 0.00 -0.04 1.21 1.18 2iv4A12 ILE 184 HG23 0.03 0.03 -0.12 -0.04 0.93 0.83 2iv4A12 ILE 184 HD13 0.01 -0.02 0.00 -0.04 0.88 0.84 2iv4A12 LYS 185 H 0.02 0.23 -0.38 -0.55 8.42 7.74 2iv4A12 LYS 185 HA 0.01 0.05 0.32 -0.75 4.32 3.94 2iv4A12 LYS 185 HB2 0.01 0.18 0.17 -0.04 1.87 2.19 2iv4A12 LYS 185 HB3 0.01 0.01 0.00 -0.04 1.79 1.78 2iv4A12 LYS 185 HG2 0.01 -0.03 0.06 -0.04 1.46 1.46 2iv4A12 LYS 185 HG3 0.01 0.02 0.08 -0.04 1.46 1.54 2iv4A12 LYS 185 HD2 0.00 -0.02 0.03 -0.04 1.69 1.67 2iv4A12 LYS 185 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 2iv4A12 LYS 185 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 2iv4A12 LYS 185 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2iv4A12 GLN 186 H 0.04 0.15 -0.79 -0.55 8.47 7.32 2iv4A12 GLN 186 HA 0.02 0.09 0.58 -0.75 4.36 4.30 2iv4A12 GLN 186 HB2 0.03 0.01 0.29 -0.04 2.15 2.44 2iv4A12 GLN 186 HB3 0.04 -0.03 0.05 -0.04 2.02 2.04 2iv4A12 GLN 186 HG2 0.02 0.01 0.04 -0.04 2.40 2.42 2iv4A12 GLN 186 HG3 0.02 -0.03 0.01 -0.04 2.39 2.35 2iv4A12 GLN 186 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2iv4A12 GLN 186 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2iv4A12 HIS 187 H 0.13 0.83 0.23 -0.55 8.41 9.05 2iv4A12 HIS 187 HA 0.00 0.01 0.40 -0.75 4.63 4.29 2iv4A12 HIS 187 HB2 0.00 -0.04 0.10 -0.04 3.26 3.28 2iv4A12 HIS 187 HB3 0.00 0.06 0.10 -0.04 3.20 3.32 2iv4A12 HIS 187 HD2 0.00 -0.01 0.08 -0.04 6.97 7.00 2iv4A12 HIS 187 HE1 0.00 0.01 -0.01 -0.04 7.75 7.70 2iv4A12 THR 188 H 0.01 0.31 -0.88 -0.55 8.28 7.18 2iv4A12 THR 188 HA -0.14 0.06 0.61 -0.75 4.39 4.17 2iv4A12 THR 188 HB -0.01 0.19 0.04 -0.04 4.32 4.50 2iv4A12 THR 188 HG23 -0.03 -0.02 -0.00 -0.04 1.22 1.13 2iv4A12 VAL 189 H -0.01 0.66 -0.12 -0.55 8.24 8.23 2iv4A12 VAL 189 HA -0.02 0.04 0.54 -0.75 4.13 3.94 2iv4A12 VAL 189 HB 0.00 0.19 0.26 -0.04 2.12 2.54 2iv4A12 VAL 189 HG13 -0.00 -0.08 0.09 -0.04 0.97 0.94 2iv4A12 VAL 189 HG23 -0.00 0.02 0.12 -0.04 0.95 1.05 2iv4A12 THR 190 H -0.04 0.28 -0.29 -0.55 8.28 7.69 2iv4A12 THR 190 HA -0.01 0.11 0.53 -0.75 4.39 4.26 2iv4A12 THR 190 HB -0.02 0.15 0.10 -0.04 4.32 4.50 2iv4A12 THR 190 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 2iv4A12 THR 191 H -0.11 0.17 -0.34 -0.55 8.28 7.45 2iv4A12 THR 191 HA -0.06 0.15 0.72 -0.75 4.39 4.45 2iv4A12 THR 191 HB -0.14 0.05 0.11 -0.04 4.32 4.30 2iv4A12 THR 191 HG23 -0.06 -0.01 0.04 -0.04 1.22 1.14 2iv4A12 THR 192 H -0.05 0.18 -0.31 -0.55 8.28 7.56 2iv4A12 THR 192 HA -0.02 0.17 0.80 -0.75 4.39 4.59 2iv4A12 THR 192 HB -0.03 0.10 0.14 -0.04 4.32 4.49 2iv4A12 THR 192 HG23 -0.01 -0.03 0.06 -0.04 1.22 1.20 2iv4A12 THR 193 H -0.02 0.08 -0.58 -0.55 8.28 7.20 2iv4A12 THR 193 HA -0.01 0.07 0.28 -0.75 4.39 3.97 2iv4A12 THR 193 HB -0.01 0.02 0.02 -0.04 4.32 4.31 2iv4A12 THR 193 HG23 -0.01 -0.02 0.02 -0.04 1.22 1.17 2iv4A12 LYS 194 H -0.01 0.31 -0.16 -0.55 8.42 8.00 2iv4A12 LYS 194 HA -0.01 0.09 0.64 -0.75 4.32 4.29 2iv4A12 LYS 194 HB2 -0.01 0.01 0.03 -0.04 1.87 1.87 2iv4A12 LYS 194 HB3 -0.01 -0.07 0.17 -0.04 1.79 1.85 2iv4A12 LYS 194 HG2 -0.00 0.04 -0.01 -0.04 1.46 1.44 2iv4A12 LYS 194 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.42 2iv4A12 LYS 194 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 2iv4A12 LYS 194 HD3 -0.00 -0.00 -0.08 -0.04 1.68 1.55 2iv4A12 LYS 194 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2iv4A12 LYS 194 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.93 2iv4A12 GLY 195 H -0.00 0.20 0.14 -0.55 8.43 8.23 2iv4A12 GLY 195 HA2 -0.00 0.06 0.09 -0.51 4.01 3.65 2iv4A12 GLY 195 HA3 -0.00 0.15 0.49 -0.51 4.01 4.14