============================================================================= 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 ============================================================================= 2v3yB1 PRO 1 HA 0.00 -0.10 0.19 -0.51 4.44 4.02 2v3yB1 PRO 1 HB2 0.00 0.01 -0.08 -0.04 2.28 2.17 2v3yB1 PRO 1 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 2v3yB1 PRO 1 HG2 0.00 0.01 0.02 -0.04 2.03 2.01 2v3yB1 PRO 1 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 2v3yB1 PRO 1 HD2 0.00 0.01 0.04 -0.04 3.68 3.69 2v3yB1 PRO 1 HD3 0.00 -0.00 0.03 -0.04 3.65 3.64 2v3yB1 LEU 2 H 0.00 0.09 0.00 -0.55 8.37 7.92 2v3yB1 LEU 2 HA 0.00 0.27 0.69 -0.75 4.35 4.55 2v3yB1 LEU 2 HB2 0.00 -0.02 0.06 -0.04 1.64 1.64 2v3yB1 LEU 2 HB3 0.00 0.02 0.07 -0.04 1.64 1.68 2v3yB1 LEU 2 HG 0.00 0.01 -0.05 -0.04 1.64 1.56 2v3yB1 LEU 2 HD13 0.00 -0.00 0.01 -0.04 0.93 0.89 2v3yB1 LEU 2 HD23 0.00 0.02 0.03 -0.04 0.89 0.90