============================================================================= 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. PHE 3 1.000 26.826 -5.362 3.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gi8A1 LEU 9 H -0.07 0.06 0.07 -0.55 8.37 7.88 1gi8A1 LEU 9 HA -0.09 -0.05 0.21 -0.75 4.35 3.66 1gi8A1 LEU 9 HB2 -0.05 -0.06 0.08 -0.04 1.64 1.57 1gi8A1 LEU 9 HB3 -0.05 -0.02 -0.06 -0.04 1.64 1.47 1gi8A1 LEU 9 HG -0.04 -0.01 0.03 -0.04 1.64 1.58 1gi8A1 LEU 9 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.88 1gi8A1 LEU 9 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.83 1gi8A1 LYS 10 H -0.10 0.14 0.13 -0.55 8.42 8.03 1gi8A1 LYS 10 HA -0.20 0.16 0.86 -0.75 4.32 4.38 1gi8A1 LYS 10 HB2 -0.04 -0.03 -0.05 -0.04 1.87 1.71 1gi8A1 LYS 10 HB3 -0.02 0.04 -0.01 -0.04 1.79 1.76 1gi8A1 LYS 10 HG2 0.06 0.13 0.11 -0.04 1.46 1.72 1gi8A1 LYS 10 HG3 0.03 -0.02 0.14 -0.04 1.46 1.58 1gi8A1 LYS 10 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1gi8A1 LYS 10 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 1gi8A1 LYS 10 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1gi8A1 LYS 10 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1gi8A1 PHE 11 H 0.06 0.09 0.14 -0.55 8.34 8.08 1gi8A1 PHE 11 HA 0.00 0.16 0.49 -0.75 4.62 4.52 1gi8A1 PHE 11 HB2 0.00 -0.00 0.07 -0.04 3.15 3.17 1gi8A1 PHE 11 HB3 0.00 -0.04 -0.02 -0.04 3.06 2.96 1gi8A1 PHE 11 HD2 0.00 0.00 0.01 -0.04 7.28 7.25 1gi8A1 PHE 11 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 1gi8A1 PHE 11 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1gi8A1 GLN 12 H 0.19 0.24 -0.08 -0.55 8.47 8.27 1gi8A1 GLN 12 HA 0.07 0.06 0.61 -0.75 4.36 4.35 1gi8A1 GLN 12 HB2 0.04 0.01 0.15 -0.04 2.15 2.31 1gi8A1 GLN 12 HB3 0.03 0.03 0.08 -0.04 2.02 2.13 1gi8A1 GLN 12 HG2 0.03 0.14 -0.05 -0.04 2.40 2.48 1gi8A1 GLN 12 HG3 0.02 0.06 -0.37 -0.04 2.39 2.06 1gi8A1 GLN 12 HE21 -0.00 0.01 -0.06 -0.04 6.97 6.88 1gi8A1 GLN 12 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.61 1gi8A1 CYS 13 H 0.06 0.13 0.02 -0.55 8.50 8.16 1gi8A1 CYS 13 HA 0.03 0.02 0.39 -0.75 4.58 4.27 1gi8A1 CYS 13 HB2 -0.00 0.03 0.06 -0.04 2.97 3.02 1gi8A1 CYS 13 HB3 0.01 0.01 0.12 -0.04 2.97 3.06 1gi8A1 GLY 14 H 0.02 0.11 0.14 -0.55 8.43 8.15 1gi8A1 GLY 14 HA2 0.01 -0.01 0.38 -0.51 4.01 3.87 1gi8A1 GLY 14 HA3 0.01 0.12 0.49 -0.51 4.01 4.13 1gi8A1 GLN 15 H 0.03 0.47 -0.60 -0.55 8.47 7.82 1gi8A1 GLN 15 HA 0.02 0.01 0.52 -0.75 4.36 4.16 1gi8A1 GLN 15 HB2 0.03 0.19 0.13 -0.04 2.15 2.47 1gi8A1 GLN 15 HB3 0.02 -0.04 -0.17 -0.04 2.02 1.78 1gi8A1 GLN 15 HG2 0.02 -0.05 -0.03 -0.04 2.40 2.30 1gi8A1 GLN 15 HG3 0.01 0.02 -0.02 -0.04 2.39 2.36 1gi8A1 GLN 15 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 1gi8A1 GLN 15 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 1gi8A1 LYS 16 H 0.01 0.15 0.20 -0.55 8.42 8.23 1gi8A1 LYS 16 HA 0.02 0.15 0.75 -0.75 4.32 4.49 1gi8A1 LYS 16 HB2 0.01 -0.07 0.16 -0.04 1.87 1.93 1gi8A1 LYS 16 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 1gi8A1 LYS 16 HG2 0.01 0.00 -0.06 -0.04 1.46 1.38 1gi8A1 LYS 16 HG3 0.01 0.10 0.07 -0.04 1.46 1.61 1gi8A1 LYS 16 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 1gi8A1 LYS 16 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1gi8A1 LYS 16 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1gi8A1 LYS 16 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 1gi8A1 THR 17 H 0.01 0.19 0.07 -0.55 8.28 8.00 1gi8A1 THR 17 HA 0.01 0.26 0.58 -0.75 4.39 4.48 1gi8A1 THR 17 HB 0.01 0.00 -0.17 -0.04 4.32 4.12 1gi8A1 THR 17 HG23 0.00 0.00 0.05 -0.04 1.22 1.23