============================================================================= 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 0.801 -5.057 3.971 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iv4A9 VAL 180 H 0.00 0.07 0.07 -0.55 8.24 7.84 2iv4A9 VAL 180 HA 0.00 -0.08 0.24 -0.75 4.13 3.53 2iv4A9 VAL 180 HB 0.00 0.06 0.08 -0.04 2.12 2.22 2iv4A9 VAL 180 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 2iv4A9 VAL 180 HG23 0.00 -0.05 0.02 -0.04 0.95 0.88 2iv4A9 ASN 181 H 0.01 0.10 0.10 -0.55 8.53 8.19 2iv4A9 ASN 181 HA 0.01 0.11 0.61 -0.75 4.76 4.74 2iv4A9 ASN 181 HB2 0.01 0.01 0.15 -0.04 2.88 3.01 2iv4A9 ASN 181 HB3 0.01 0.15 -0.20 -0.04 2.79 2.71 2iv4A9 ASN 181 HD21 0.01 0.03 0.01 -0.04 7.03 7.03 2iv4A9 ASN 181 HD22 0.00 0.04 -0.03 -0.04 7.74 7.71 2iv4A9 ILE 182 H 0.01 0.08 0.14 -0.55 8.25 7.92 2iv4A9 ILE 182 HA 0.01 0.27 0.69 -0.75 4.18 4.40 2iv4A9 ILE 182 HB 0.01 -0.06 0.18 -0.04 1.89 1.98 2iv4A9 ILE 182 HG12 0.01 0.09 0.03 -0.04 1.49 1.57 2iv4A9 ILE 182 HG13 0.01 0.09 0.00 -0.04 1.21 1.27 2iv4A9 ILE 182 HG23 0.01 0.03 -0.09 -0.04 0.93 0.84 2iv4A9 ILE 182 HD13 0.01 -0.03 0.03 -0.04 0.88 0.85 2iv4A9 THR 183 H 0.02 0.06 0.09 -0.55 8.28 7.91 2iv4A9 THR 183 HA 0.04 0.21 0.59 -0.75 4.39 4.48 2iv4A9 THR 183 HB 0.02 -0.02 0.11 -0.04 4.32 4.38 2iv4A9 THR 183 HG23 0.07 0.03 -0.06 -0.04 1.22 1.22 2iv4A9 ILE 184 H 0.02 0.02 -0.16 -0.55 8.25 7.58 2iv4A9 ILE 184 HA 0.04 0.12 0.35 -0.75 4.18 3.94 2iv4A9 ILE 184 HB 0.01 -0.08 0.05 -0.04 1.89 1.84 2iv4A9 ILE 184 HG12 -0.00 0.10 0.01 -0.04 1.49 1.56 2iv4A9 ILE 184 HG13 0.00 -0.03 -0.01 -0.04 1.21 1.13 2iv4A9 ILE 184 HG23 0.01 0.04 -0.12 -0.04 0.93 0.82 2iv4A9 ILE 184 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 2iv4A9 LYS 185 H 0.02 0.13 -0.55 -0.55 8.42 7.47 2iv4A9 LYS 185 HA 0.02 0.08 0.34 -0.75 4.32 4.00 2iv4A9 LYS 185 HB2 0.01 0.14 0.14 -0.04 1.87 2.12 2iv4A9 LYS 185 HB3 0.01 0.09 0.03 -0.04 1.79 1.88 2iv4A9 LYS 185 HG2 0.01 -0.04 0.07 -0.04 1.46 1.46 2iv4A9 LYS 185 HG3 0.01 -0.00 0.02 -0.04 1.46 1.45 2iv4A9 LYS 185 HD2 0.01 0.00 -0.01 -0.04 1.69 1.64 2iv4A9 LYS 185 HD3 0.01 0.02 -0.12 -0.04 1.68 1.55 2iv4A9 LYS 185 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2iv4A9 LYS 185 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.91 2iv4A9 GLN 186 H 0.04 0.06 -0.80 -0.55 8.47 7.22 2iv4A9 GLN 186 HA 0.00 0.11 0.52 -0.75 4.36 4.24 2iv4A9 GLN 186 HB2 0.04 -0.01 0.31 -0.04 2.15 2.44 2iv4A9 GLN 186 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 2iv4A9 GLN 186 HG2 -0.00 0.00 0.04 -0.04 2.40 2.40 2iv4A9 GLN 186 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 2iv4A9 GLN 186 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 2iv4A9 GLN 186 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.63 2iv4A9 HIS 187 H 0.14 0.72 0.13 -0.55 8.41 8.86 2iv4A9 HIS 187 HA 0.00 0.06 0.43 -0.75 4.63 4.37 2iv4A9 HIS 187 HB2 0.00 0.06 0.13 -0.04 3.26 3.41 2iv4A9 HIS 187 HB3 0.00 0.01 0.01 -0.04 3.20 3.17 2iv4A9 HIS 187 HD2 0.00 -0.03 0.01 -0.04 6.97 6.91 2iv4A9 HIS 187 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 2iv4A9 THR 188 H 0.06 0.24 -0.75 -0.55 8.28 7.29 2iv4A9 THR 188 HA 0.04 0.07 0.60 -0.75 4.39 4.35 2iv4A9 THR 188 HB 0.03 0.01 0.05 -0.04 4.32 4.37 2iv4A9 THR 188 HG23 0.02 -0.02 -0.02 -0.04 1.22 1.15 2iv4A9 VAL 189 H 0.01 0.41 -0.37 -0.55 8.24 7.73 2iv4A9 VAL 189 HA -0.00 -0.08 0.43 -0.75 4.13 3.73 2iv4A9 VAL 189 HB -0.02 0.29 0.23 -0.04 2.12 2.58 2iv4A9 VAL 189 HG13 -0.01 -0.03 0.06 -0.04 0.97 0.95 2iv4A9 VAL 189 HG23 -0.00 -0.03 0.09 -0.04 0.95 0.98 2iv4A9 THR 190 H -0.01 0.18 -0.84 -0.55 8.28 7.06 2iv4A9 THR 190 HA -0.03 0.09 0.51 -0.75 4.39 4.22 2iv4A9 THR 190 HB -0.00 0.22 0.15 -0.04 4.32 4.65 2iv4A9 THR 190 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 2iv4A9 THR 191 H 0.01 0.20 -0.06 -0.55 8.28 7.88 2iv4A9 THR 191 HA 0.00 0.14 0.60 -0.75 4.39 4.38 2iv4A9 THR 191 HB 0.01 -0.03 0.09 -0.04 4.32 4.36 2iv4A9 THR 191 HG23 0.02 0.04 0.08 -0.04 1.22 1.31 2iv4A9 THR 192 H -0.00 0.30 -0.87 -0.55 8.28 7.16 2iv4A9 THR 192 HA 0.00 0.04 0.39 -0.75 4.39 4.07 2iv4A9 THR 192 HB 0.01 0.28 -0.28 -0.04 4.32 4.28 2iv4A9 THR 192 HG23 0.00 -0.07 -0.17 -0.04 1.22 0.94 2iv4A9 THR 193 H -0.00 0.39 -0.05 -0.55 8.28 8.07 2iv4A9 THR 193 HA -0.01 0.16 0.49 -0.75 4.39 4.28 2iv4A9 THR 193 HB -0.01 -0.06 0.17 -0.04 4.32 4.38 2iv4A9 THR 193 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.12 2iv4A9 LYS 194 H -0.00 -0.03 -0.06 -0.55 8.42 7.77 2iv4A9 LYS 194 HA -0.00 0.12 0.34 -0.75 4.32 4.03 2iv4A9 LYS 194 HB2 0.00 0.00 0.00 -0.04 1.87 1.84 2iv4A9 LYS 194 HB3 0.00 -0.02 -0.00 -0.04 1.79 1.72 2iv4A9 LYS 194 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 2iv4A9 LYS 194 HG3 0.00 -0.05 0.02 -0.04 1.46 1.38 2iv4A9 LYS 194 HD2 0.00 0.09 0.05 -0.04 1.69 1.78 2iv4A9 LYS 194 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2iv4A9 LYS 194 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2iv4A9 LYS 194 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 2iv4A9 GLY 195 H -0.00 0.17 0.08 -0.55 8.43 8.13 2iv4A9 GLY 195 HA2 -0.00 0.25 0.60 -0.51 4.01 4.34 2iv4A9 GLY 195 HA3 -0.00 0.01 0.15 -0.51 4.01 3.65