============================================================================= 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 ============================================================================= 2iq6B1 LEU 294 HA 0.00 -0.02 0.00 -0.75 4.35 3.58 2iq6B1 LEU 294 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 2iq6B1 LEU 294 HB3 0.00 -0.09 0.15 -0.04 1.64 1.66 2iq6B1 LEU 294 HG 0.00 0.01 0.04 -0.04 1.64 1.65 2iq6B1 LEU 294 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 2iq6B1 LEU 294 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 2iq6B1 LEU 295 H 0.00 0.10 0.06 -0.55 8.37 7.99 2iq6B1 LEU 295 HA 0.00 0.03 0.34 -0.75 4.35 3.96 2iq6B1 LEU 295 HB2 0.00 0.16 -0.23 -0.04 1.64 1.52 2iq6B1 LEU 295 HB3 0.00 -0.01 0.05 -0.04 1.64 1.63 2iq6B1 LEU 295 HG 0.00 0.03 -0.08 -0.04 1.64 1.56 2iq6B1 LEU 295 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2iq6B1 LEU 295 HD23 0.00 -0.03 -0.13 -0.04 0.89 0.68 2iq6B1 LEU 296 H 0.00 0.16 -0.17 -0.55 8.37 7.81 2iq6B1 LEU 296 HA 0.00 -0.00 0.04 -0.75 4.35 3.64 2iq6B1 LEU 296 HB2 0.00 0.01 0.03 -0.04 1.64 1.64 2iq6B1 LEU 296 HB3 0.00 0.05 0.05 -0.04 1.64 1.70 2iq6B1 LEU 296 HG 0.00 -0.00 0.04 -0.04 1.64 1.63 2iq6B1 LEU 296 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2iq6B1 LEU 296 HD23 0.00 0.00 0.01 -0.04 0.89 0.86