============================================================================= 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 ============================================================================= 2fo5E1 LEU 300 HA 0.00 -0.11 0.24 -0.75 4.35 3.73 2fo5E1 LEU 300 HB2 0.00 -0.03 -0.28 -0.04 1.64 1.28 2fo5E1 LEU 300 HB3 0.00 0.05 -0.17 -0.04 1.64 1.48 2fo5E1 LEU 300 HG 0.00 -0.01 -0.00 -0.04 1.64 1.58 2fo5E1 LEU 300 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2fo5E1 LEU 300 HD23 0.00 -0.00 0.02 -0.04 0.89 0.86 2fo5E1 LEU 301 H 0.00 0.12 0.10 -0.55 8.37 8.04 2fo5E1 LEU 301 HA 0.00 0.29 0.25 -0.75 4.35 4.14 2fo5E1 LEU 301 HB2 0.00 0.01 -0.13 -0.04 1.64 1.49 2fo5E1 LEU 301 HB3 0.00 -0.09 -0.05 -0.04 1.64 1.46 2fo5E1 LEU 301 HG 0.00 -0.02 -0.12 -0.04 1.64 1.46 2fo5E1 LEU 301 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 2fo5E1 LEU 301 HD23 0.00 0.04 -0.13 -0.04 0.89 0.75 2fo5E1 ARG 302 H 0.00 0.10 0.06 -0.55 8.46 8.07 2fo5E1 ARG 302 HA 0.00 0.26 0.65 -0.75 4.34 4.49 2fo5E1 ARG 302 HB2 0.00 0.00 0.05 -0.04 1.90 1.90 2fo5E1 ARG 302 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 2fo5E1 ARG 302 HG2 0.00 0.04 -0.16 -0.04 1.67 1.52 2fo5E1 ARG 302 HG3 0.00 0.00 -0.36 -0.04 1.67 1.27 2fo5E1 ARG 302 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 2fo5E1 ARG 302 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15