============================================================================= 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 ============================================================================= 3fodA1 ALA 1 HA 0.00 -0.08 0.20 -0.75 4.34 3.71 3fodA1 ALA 1 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.34 3fodA1 ILE 2 H 0.00 0.17 0.11 -0.55 8.25 7.98 3fodA1 ILE 2 HA 0.00 0.19 0.90 -0.75 4.18 4.52 3fodA1 ILE 2 HB 0.00 -0.04 0.07 -0.04 1.89 1.88 3fodA1 ILE 2 HG12 0.00 0.08 -0.08 -0.04 1.49 1.45 3fodA1 ILE 2 HG13 0.00 -0.02 -0.33 -0.04 1.21 0.82 3fodA1 ILE 2 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 3fodA1 ILE 2 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 3fodA1 LEU 3 H 0.00 0.27 0.10 -0.55 8.37 8.20 3fodA1 LEU 3 HA 0.00 0.14 0.80 -0.75 4.35 4.54 3fodA1 LEU 3 HB2 0.00 0.03 -0.09 -0.04 1.64 1.53 3fodA1 LEU 3 HB3 0.00 -0.00 0.09 -0.04 1.64 1.68 3fodA1 LEU 3 HG 0.00 -0.01 -0.05 -0.04 1.64 1.54 3fodA1 LEU 3 HD13 0.00 -0.01 -0.35 -0.04 0.93 0.53 3fodA1 LEU 3 HD23 0.00 -0.00 0.01 -0.04 0.89 0.85 3fodA1 SER 4 H 0.00 0.25 0.09 -0.55 8.46 8.25 3fodA1 SER 4 HA 0.00 0.17 0.89 -0.75 4.49 4.80 3fodA1 SER 4 HB2 0.00 0.02 -0.09 -0.04 3.95 3.84 3fodA1 SER 4 HB3 0.00 -0.01 0.05 -0.04 3.93 3.94 3fodA1 SER 5 H 0.00 0.27 0.10 -0.55 8.46 8.28 3fodA1 SER 5 HA 0.00 0.15 0.80 -0.75 4.49 4.69 3fodA1 SER 5 HB2 0.00 0.02 -0.09 -0.04 3.95 3.84 3fodA1 SER 5 HB3 0.00 -0.00 0.09 -0.04 3.93 3.97 3fodA1 THR 6 H 0.00 0.27 0.00 -0.55 8.28 8.00 3fodA1 THR 6 HA 0.00 0.26 0.73 -0.75 4.39 4.62 3fodA1 THR 6 HB 0.00 0.03 0.03 -0.04 4.32 4.34 3fodA1 THR 6 HG23 0.00 -0.00 -0.26 -0.04 1.22 0.91