============================================================================= 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 ============================================================================= 2x4nC1 LYS 1 HA 0.00 -0.11 0.21 -0.75 4.32 3.66 2x4nC1 LYS 1 HB2 0.00 -0.03 0.03 -0.04 1.87 1.83 2x4nC1 LYS 1 HB3 0.00 0.08 -0.06 -0.04 1.79 1.76 2x4nC1 LYS 1 HG2 0.00 -0.02 0.04 -0.04 1.46 1.43 2x4nC1 LYS 1 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 2x4nC1 LYS 1 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 2x4nC1 LYS 1 HD3 0.00 0.03 -0.01 -0.04 1.68 1.65 2x4nC1 LYS 1 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 2x4nC1 LYS 1 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2x4nC1 ILE 2 H 0.00 0.03 0.06 -0.55 8.25 7.79 2x4nC1 ILE 2 HA 0.00 0.10 0.48 -0.75 4.18 4.01 2x4nC1 ILE 2 HB 0.00 -0.02 0.12 -0.04 1.89 1.94 2x4nC1 ILE 2 HG12 0.00 -0.07 0.01 -0.04 1.49 1.38 2x4nC1 ILE 2 HG13 0.00 0.14 -0.37 -0.04 1.21 0.94 2x4nC1 ILE 2 HG23 0.00 -0.00 0.03 -0.04 0.93 0.91 2x4nC1 ILE 2 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 2x4nC1 LEU 3 H 0.00 0.08 0.14 -0.55 8.37 8.04 2x4nC1 LEU 3 HA 0.00 0.06 0.49 -0.75 4.35 4.15 2x4nC1 LEU 3 HB2 0.00 0.03 0.15 -0.04 1.64 1.78 2x4nC1 LEU 3 HB3 0.00 -0.02 0.16 -0.04 1.64 1.74 2x4nC1 LEU 3 HG 0.00 -0.10 -0.18 -0.04 1.64 1.32 2x4nC1 LEU 3 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 2x4nC1 LEU 3 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 2x4nC1 GLY 4 H 0.00 0.24 0.12 -0.55 8.43 8.24 2x4nC1 GLY 4 HA2 0.00 0.20 0.54 -0.51 4.01 4.24 2x4nC1 GLY 4 HA3 0.00 0.05 0.21 -0.51 4.01 3.76 2x4nC1 VAL 9 HA 0.00 0.00 0.01 -0.75 4.13 3.39 2x4nC1 VAL 9 HB 0.00 -0.00 0.00 -0.04 2.12 2.08 2x4nC1 VAL 9 HG13 0.00 0.00 0.01 -0.04 0.97 0.93 2x4nC1 VAL 9 HG23 0.00 -0.00 0.00 -0.04 0.95 0.91