============================================================================= 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 ============================================================================= 1a7zA1 THR 6 HA 0.00 0.00 0.00 -0.75 4.39 3.64 1a7zA1 THR 6 HB 0.00 0.00 0.00 -0.04 4.32 4.28 1a7zA1 THR 6 HG23 0.00 0.00 0.00 -0.04 1.22 1.18