============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fodH1 ALA 1 HA 0.00 -0.08 0.21 -0.75 4.34 3.71 3fodH1 ALA 1 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 3fodH1 ILE 2 H 0.00 0.14 0.10 -0.55 8.25 7.94 3fodH1 ILE 2 HA 0.00 0.18 0.89 -0.75 4.18 4.50 3fodH1 ILE 2 HB 0.00 -0.03 0.10 -0.04 1.89 1.92 3fodH1 ILE 2 HG12 0.00 0.05 -0.08 -0.04 1.49 1.42 3fodH1 ILE 2 HG13 0.00 0.03 -0.21 -0.04 1.21 0.98 3fodH1 ILE 2 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 3fodH1 ILE 2 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 3fodH1 LEU 3 H 0.00 0.27 0.11 -0.55 8.37 8.21 3fodH1 LEU 3 HA 0.00 0.13 0.77 -0.75 4.35 4.50 3fodH1 LEU 3 HB2 0.00 0.03 -0.14 -0.04 1.64 1.49 3fodH1 LEU 3 HB3 0.00 -0.00 0.08 -0.04 1.64 1.67 3fodH1 LEU 3 HG 0.00 -0.01 -0.06 -0.04 1.64 1.53 3fodH1 LEU 3 HD13 0.00 -0.01 -0.35 -0.04 0.93 0.53 3fodH1 LEU 3 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 3fodH1 SER 4 H 0.00 0.25 0.09 -0.55 8.46 8.25 3fodH1 SER 4 HA 0.00 0.17 0.87 -0.75 4.49 4.77 3fodH1 SER 4 HB2 0.00 0.03 -0.06 -0.04 3.95 3.87 3fodH1 SER 4 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 3fodH1 SER 5 H 0.00 0.26 0.04 -0.55 8.46 8.21 3fodH1 SER 5 HA 0.00 0.14 0.72 -0.75 4.49 4.60 3fodH1 SER 5 HB2 0.00 0.03 -0.12 -0.04 3.95 3.82 3fodH1 SER 5 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 3fodH1 THR 6 H 0.00 0.25 -0.02 -0.55 8.28 7.96 3fodH1 THR 6 HA 0.00 0.27 0.75 -0.75 4.39 4.65 3fodH1 THR 6 HB 0.00 0.04 0.04 -0.04 4.32 4.36 3fodH1 THR 6 HG23 0.00 0.00 -0.22 -0.04 1.22 0.96