============================================================================= 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 1.916 -6.039 1.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv4A6 VAL 180 H 0.00 0.21 0.05 -0.55 8.24 7.95 2iv4A6 VAL 180 HA -0.00 -0.05 0.17 -0.75 4.13 3.50 2iv4A6 VAL 180 HB -0.00 0.03 0.04 -0.04 2.12 2.15 2iv4A6 VAL 180 HG13 -0.00 0.00 0.11 -0.04 0.97 1.03 2iv4A6 VAL 180 HG23 -0.00 0.01 0.05 -0.04 0.95 0.96 2iv4A6 ASN 181 H 0.00 0.16 0.11 -0.55 8.53 8.26 2iv4A6 ASN 181 HA 0.00 0.12 0.62 -0.75 4.76 4.74 2iv4A6 ASN 181 HB2 0.01 -0.00 0.19 -0.04 2.88 3.03 2iv4A6 ASN 181 HB3 0.00 0.12 -0.18 -0.04 2.79 2.69 2iv4A6 ASN 181 HD21 0.00 -0.17 -0.14 -0.04 7.03 6.68 2iv4A6 ASN 181 HD22 0.00 0.07 -0.07 -0.04 7.74 7.71 2iv4A6 ILE 182 H 0.01 0.10 0.13 -0.55 8.25 7.93 2iv4A6 ILE 182 HA 0.01 0.25 0.64 -0.75 4.18 4.33 2iv4A6 ILE 182 HB 0.01 -0.06 0.20 -0.04 1.89 2.00 2iv4A6 ILE 182 HG12 0.00 0.09 0.03 -0.04 1.49 1.57 2iv4A6 ILE 182 HG13 0.01 0.07 0.00 -0.04 1.21 1.24 2iv4A6 ILE 182 HG23 0.01 0.03 -0.10 -0.04 0.93 0.83 2iv4A6 ILE 182 HD13 0.00 -0.01 0.05 -0.04 0.88 0.88 2iv4A6 THR 183 H 0.01 0.10 0.09 -0.55 8.28 7.93 2iv4A6 THR 183 HA 0.03 0.17 0.46 -0.75 4.39 4.29 2iv4A6 THR 183 HB 0.01 0.01 0.13 -0.04 4.32 4.43 2iv4A6 THR 183 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.07 2iv4A6 ILE 184 H 0.01 0.01 -0.27 -0.55 8.25 7.45 2iv4A6 ILE 184 HA 0.02 0.12 0.34 -0.75 4.18 3.92 2iv4A6 ILE 184 HB 0.00 -0.11 0.06 -0.04 1.89 1.80 2iv4A6 ILE 184 HG12 -0.03 0.08 -0.00 -0.04 1.49 1.50 2iv4A6 ILE 184 HG13 -0.02 -0.06 -0.02 -0.04 1.21 1.06 2iv4A6 ILE 184 HG23 0.00 0.03 -0.11 -0.04 0.93 0.81 2iv4A6 ILE 184 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 2iv4A6 LYS 185 H 0.02 0.19 -0.22 -0.55 8.42 7.86 2iv4A6 LYS 185 HA 0.02 0.03 0.30 -0.75 4.32 3.92 2iv4A6 LYS 185 HB2 0.01 0.02 0.20 -0.04 1.87 2.06 2iv4A6 LYS 185 HB3 0.01 0.13 0.11 -0.04 1.79 2.00 2iv4A6 LYS 185 HG2 0.01 -0.03 0.09 -0.04 1.46 1.49 2iv4A6 LYS 185 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 2iv4A6 LYS 185 HD2 0.01 0.05 -0.39 -0.04 1.69 1.33 2iv4A6 LYS 185 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2iv4A6 LYS 185 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2iv4A6 LYS 185 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2iv4A6 GLN 186 H 0.04 0.12 -1.04 -0.55 8.47 7.04 2iv4A6 GLN 186 HA 0.02 0.07 0.56 -0.75 4.36 4.25 2iv4A6 GLN 186 HB2 0.03 0.12 0.25 -0.04 2.15 2.51 2iv4A6 GLN 186 HB3 0.03 -0.02 0.04 -0.04 2.02 2.03 2iv4A6 GLN 186 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 2iv4A6 GLN 186 HG3 0.01 -0.01 0.00 -0.04 2.39 2.35 2iv4A6 GLN 186 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 2iv4A6 GLN 186 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.65 2iv4A6 HIS 187 H 0.13 0.93 0.31 -0.55 8.41 9.24 2iv4A6 HIS 187 HA 0.00 -0.01 0.45 -0.75 4.63 4.32 2iv4A6 HIS 187 HB2 0.00 -0.02 0.14 -0.04 3.26 3.35 2iv4A6 HIS 187 HB3 0.00 0.02 0.15 -0.04 3.20 3.33 2iv4A6 HIS 187 HD2 0.00 -0.01 0.03 -0.04 6.97 6.95 2iv4A6 HIS 187 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 2iv4A6 THR 188 H 0.08 0.38 -0.82 -0.55 8.28 7.37 2iv4A6 THR 188 HA 0.08 0.07 0.61 -0.75 4.39 4.40 2iv4A6 THR 188 HB 0.04 0.22 0.03 -0.04 4.32 4.56 2iv4A6 THR 188 HG23 0.03 -0.02 0.02 -0.04 1.22 1.20 2iv4A6 VAL 189 H 0.01 0.64 -0.14 -0.55 8.24 8.20 2iv4A6 VAL 189 HA -0.00 0.01 0.52 -0.75 4.13 3.91 2iv4A6 VAL 189 HB -0.01 0.32 0.28 -0.04 2.12 2.68 2iv4A6 VAL 189 HG13 -0.01 -0.02 -0.01 -0.04 0.97 0.89 2iv4A6 VAL 189 HG23 0.00 0.05 0.08 -0.04 0.95 1.04 2iv4A6 THR 190 H -0.06 0.27 -0.27 -0.55 8.28 7.67 2iv4A6 THR 190 HA -0.06 0.07 0.44 -0.75 4.39 4.09 2iv4A6 THR 190 HB -0.26 0.16 0.11 -0.04 4.32 4.29 2iv4A6 THR 190 HG23 -0.12 -0.00 0.02 -0.04 1.22 1.07 2iv4A6 THR 191 H -0.04 0.16 -0.29 -0.55 8.28 7.57 2iv4A6 THR 191 HA -0.02 0.16 0.69 -0.75 4.39 4.46 2iv4A6 THR 191 HB 0.00 -0.00 0.07 -0.04 4.32 4.35 2iv4A6 THR 191 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 2iv4A6 THR 192 H -0.00 0.54 -0.03 -0.55 8.28 8.23 2iv4A6 THR 192 HA 0.00 0.10 0.55 -0.75 4.39 4.29 2iv4A6 THR 192 HB 0.00 -0.04 0.10 -0.04 4.32 4.34 2iv4A6 THR 192 HG23 0.00 -0.02 0.04 -0.04 1.22 1.21 2iv4A6 THR 193 H -0.01 0.06 -0.84 -0.55 8.28 6.94 2iv4A6 THR 193 HA -0.01 0.07 0.28 -0.75 4.39 3.97 2iv4A6 THR 193 HB -0.01 -0.07 0.09 -0.04 4.32 4.29 2iv4A6 THR 193 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.12 2iv4A6 LYS 194 H -0.01 0.07 -0.16 -0.55 8.42 7.77 2iv4A6 LYS 194 HA -0.00 0.16 0.46 -0.75 4.32 4.17 2iv4A6 LYS 194 HB2 0.00 -0.00 0.04 -0.04 1.87 1.86 2iv4A6 LYS 194 HB3 -0.00 -0.06 0.09 -0.04 1.79 1.77 2iv4A6 LYS 194 HG2 0.00 0.05 0.04 -0.04 1.46 1.51 2iv4A6 LYS 194 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 2iv4A6 LYS 194 HD2 -0.00 -0.02 -0.33 -0.04 1.69 1.30 2iv4A6 LYS 194 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.54 2iv4A6 LYS 194 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2iv4A6 LYS 194 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2iv4A6 GLY 195 H -0.01 0.07 -0.09 -0.55 8.43 7.85 2iv4A6 GLY 195 HA2 -0.00 0.25 0.43 -0.51 4.01 4.18 2iv4A6 GLY 195 HA3 -0.01 0.02 0.09 -0.51 4.01 3.61