============================================================================= 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 ============================================================================= 2f9nH1 LEU 302 HA 0.00 -0.06 0.17 -0.75 4.35 3.71 2f9nH1 LEU 302 HB2 0.00 -0.06 0.11 -0.04 1.64 1.66 2f9nH1 LEU 302 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 2f9nH1 LEU 302 HG 0.00 0.01 0.04 -0.04 1.64 1.65 2f9nH1 LEU 302 HD13 0.00 -0.00 0.02 -0.04 0.93 0.90 2f9nH1 LEU 302 HD23 0.00 -0.00 0.01 -0.04 0.89 0.85 2f9nH1 LEU 303 H 0.00 0.04 0.08 -0.55 8.37 7.95 2f9nH1 LEU 303 HA 0.00 -0.03 0.47 -0.75 4.35 4.03 2f9nH1 LEU 303 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 2f9nH1 LEU 303 HB3 0.00 0.05 0.02 -0.04 1.64 1.67 2f9nH1 LEU 303 HG 0.00 -0.03 0.06 -0.04 1.64 1.63 2f9nH1 LEU 303 HD13 0.00 -0.00 0.02 -0.04 0.93 0.90 2f9nH1 LEU 303 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 2f9nH1 ARG 304 H 0.00 -0.00 0.09 -0.55 8.46 7.99 2f9nH1 ARG 304 HA 0.00 0.27 0.66 -0.75 4.34 4.52 2f9nH1 ARG 304 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 2f9nH1 ARG 304 HB3 0.00 -0.01 0.06 -0.04 1.80 1.81 2f9nH1 ARG 304 HG2 0.00 0.06 -0.12 -0.04 1.67 1.56 2f9nH1 ARG 304 HG3 0.00 0.15 -0.17 -0.04 1.67 1.61 2f9nH1 ARG 304 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 2f9nH1 ARG 304 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14