============================================================================= 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 ============================================================================= 2v3xB1 VAL 0 HA 0.00 -0.04 0.21 -0.75 4.13 3.55 2v3xB1 VAL 0 HB 0.00 -0.05 0.05 -0.04 2.12 2.08 2v3xB1 VAL 0 HG13 0.00 -0.01 -0.00 -0.04 0.97 0.91 2v3xB1 VAL 0 HG23 0.00 0.03 -0.06 -0.04 0.95 0.87 2v3xB1 PRO 1 HA 0.00 0.01 0.36 -0.51 4.44 4.30 2v3xB1 PRO 1 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 2v3xB1 PRO 1 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 2v3xB1 PRO 1 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 2v3xB1 PRO 1 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2v3xB1 PRO 1 HD2 0.00 0.08 0.14 -0.04 3.68 3.87 2v3xB1 PRO 1 HD3 0.00 0.11 0.17 -0.04 3.65 3.89 2v3xB1 LEU 2 H 0.00 0.07 0.08 -0.55 8.37 7.97 2v3xB1 LEU 2 HA 0.00 0.24 0.63 -0.75 4.35 4.47 2v3xB1 LEU 2 HB2 0.00 0.10 -0.03 -0.04 1.64 1.68 2v3xB1 LEU 2 HB3 0.00 -0.02 0.09 -0.04 1.64 1.67 2v3xB1 LEU 2 HG 0.00 -0.03 0.05 -0.04 1.64 1.62 2v3xB1 LEU 2 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 2v3xB1 LEU 2 HD23 0.00 -0.00 0.02 -0.04 0.89 0.86