============================================================================= 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 ============================================================================= 3g19C1 LEU 1 HA 0.00 -0.08 0.18 -0.75 4.35 3.70 3g19C1 LEU 1 HB2 0.00 -0.00 -0.05 -0.04 1.64 1.55 3g19C1 LEU 1 HB3 0.00 0.00 0.04 -0.04 1.64 1.64 3g19C1 LEU 1 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 3g19C1 LEU 1 HD13 0.00 0.00 0.00 -0.04 0.93 0.89 3g19C1 LEU 1 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 3g19C1 LEU 2 H 0.00 0.06 0.09 -0.55 8.37 7.97 3g19C1 LEU 2 HA 0.00 0.09 0.55 -0.75 4.35 4.24 3g19C1 LEU 2 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 3g19C1 LEU 2 HB3 0.00 -0.01 0.09 -0.04 1.64 1.69 3g19C1 LEU 2 HG 0.00 0.03 -0.18 -0.04 1.64 1.45 3g19C1 LEU 2 HD13 0.00 -0.03 0.06 -0.04 0.93 0.92 3g19C1 LEU 2 HD23 0.00 0.00 -0.01 -0.04 0.89 0.83 3g19C1 LEU 3 H 0.00 0.14 0.08 -0.55 8.37 8.04 3g19C1 LEU 3 HA 0.00 0.02 0.19 -0.75 4.35 3.81 3g19C1 LEU 3 HB2 0.00 -0.07 -0.14 -0.04 1.64 1.39 3g19C1 LEU 3 HB3 0.00 0.39 0.40 -0.04 1.64 2.39 3g19C1 LEU 3 HG 0.00 -0.03 0.05 -0.04 1.64 1.61 3g19C1 LEU 3 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 3g19C1 LEU 3 HD23 0.00 0.00 0.03 -0.04 0.89 0.88