============================================================================= 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 ============================================================================= 1orfB1 PRO 2 HA 0.00 0.00 0.00 -0.51 4.44 3.93 1orfB1 PRO 2 HB2 0.00 0.00 0.00 -0.04 2.28 2.24 1orfB1 PRO 2 HB3 0.00 0.00 0.00 -0.04 2.02 1.98 1orfB1 PRO 2 HG2 0.00 0.00 0.00 -0.04 2.03 1.99 1orfB1 PRO 2 HG3 0.00 0.00 0.00 -0.04 2.03 1.99 1orfB1 PRO 2 HD2 0.00 0.00 0.00 -0.04 3.68 3.64 1orfB1 PRO 2 HD3 0.00 0.00 0.00 -0.04 3.65 3.61