============================================================================= 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 ============================================================================= 2fo5G1 LEU 300 HA 0.00 -0.09 0.25 -0.75 4.35 3.76 2fo5G1 LEU 300 HB2 0.00 -0.01 -0.19 -0.04 1.64 1.40 2fo5G1 LEU 300 HB3 0.00 0.03 -0.07 -0.04 1.64 1.56 2fo5G1 LEU 300 HG 0.00 -0.01 0.01 -0.04 1.64 1.59 2fo5G1 LEU 300 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 2fo5G1 LEU 300 HD23 0.00 -0.00 0.03 -0.04 0.89 0.87 2fo5G1 LEU 301 H 0.00 0.12 0.11 -0.55 8.37 8.05 2fo5G1 LEU 301 HA 0.00 0.09 0.38 -0.75 4.35 4.06 2fo5G1 LEU 301 HB2 0.00 0.01 0.12 -0.04 1.64 1.74 2fo5G1 LEU 301 HB3 0.00 -0.02 0.09 -0.04 1.64 1.67 2fo5G1 LEU 301 HG 0.00 -0.01 -0.02 -0.04 1.64 1.56 2fo5G1 LEU 301 HD13 0.00 0.00 0.00 -0.04 0.93 0.90 2fo5G1 LEU 301 HD23 0.00 0.03 -0.12 -0.04 0.89 0.76 2fo5G1 ARG 302 H 0.00 0.15 0.07 -0.55 8.46 8.13 2fo5G1 ARG 302 HA 0.00 0.21 0.41 -0.75 4.34 4.21 2fo5G1 ARG 302 HB2 0.00 -0.00 0.10 -0.04 1.90 1.95 2fo5G1 ARG 302 HB3 0.00 0.00 0.08 -0.04 1.80 1.84 2fo5G1 ARG 302 HG2 0.00 0.02 0.01 -0.04 1.67 1.66 2fo5G1 ARG 302 HG3 0.00 0.06 -0.24 -0.04 1.67 1.45 2fo5G1 ARG 302 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 2fo5G1 ARG 302 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17