============================================================================= 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 ============================================================================= 2x4nF1 LYS 1 HA 0.00 -0.11 0.20 -0.75 4.32 3.66 2x4nF1 LYS 1 HB2 0.00 -0.01 -0.03 -0.04 1.87 1.79 2x4nF1 LYS 1 HB3 0.00 0.03 -0.01 -0.04 1.79 1.77 2x4nF1 LYS 1 HG2 0.00 -0.02 0.04 -0.04 1.46 1.43 2x4nF1 LYS 1 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 2x4nF1 LYS 1 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 2x4nF1 LYS 1 HD3 0.00 -0.02 0.01 -0.04 1.68 1.62 2x4nF1 LYS 1 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2x4nF1 LYS 1 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 2x4nF1 ILE 2 H 0.00 0.03 0.08 -0.55 8.25 7.80 2x4nF1 ILE 2 HA 0.00 0.06 0.48 -0.75 4.18 3.96 2x4nF1 ILE 2 HB 0.00 0.02 0.12 -0.04 1.89 1.98 2x4nF1 ILE 2 HG12 0.00 -0.09 0.10 -0.04 1.49 1.46 2x4nF1 ILE 2 HG13 0.00 0.18 -0.10 -0.04 1.21 1.25 2x4nF1 ILE 2 HG23 0.00 -0.01 0.04 -0.04 0.93 0.92 2x4nF1 ILE 2 HD13 0.00 -0.01 0.02 -0.04 0.88 0.84 2x4nF1 LEU 3 H 0.00 0.05 0.16 -0.55 8.37 8.03 2x4nF1 LEU 3 HA 0.00 0.06 0.47 -0.75 4.35 4.13 2x4nF1 LEU 3 HB2 0.00 0.04 0.14 -0.04 1.64 1.77 2x4nF1 LEU 3 HB3 0.00 -0.02 0.13 -0.04 1.64 1.72 2x4nF1 LEU 3 HG 0.00 -0.02 -0.32 -0.04 1.64 1.26 2x4nF1 LEU 3 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2x4nF1 LEU 3 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2x4nF1 GLY 4 H 0.00 0.07 0.06 -0.55 8.43 8.02 2x4nF1 GLY 4 HA2 0.00 0.19 -0.17 -0.51 4.01 3.52 2x4nF1 GLY 4 HA3 0.00 0.02 0.16 -0.51 4.01 3.69 2x4nF1 VAL 9 HA 0.00 -0.00 0.01 -0.75 4.13 3.38 2x4nF1 VAL 9 HB 0.00 -0.00 0.00 -0.04 2.12 2.08 2x4nF1 VAL 9 HG13 0.00 0.00 0.01 -0.04 0.97 0.94 2x4nF1 VAL 9 HG23 0.00 0.00 0.00 -0.04 0.95 0.91