============================================================================= 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 ============================================================================= 1go6B1 LYS 1 HA 0.00 0.00 0.00 -0.75 4.32 3.57 1go6B1 LYS 1 HB2 0.00 0.00 0.00 -0.04 1.87 1.83 1go6B1 LYS 1 HB3 0.00 0.00 0.00 -0.04 1.79 1.75 1go6B1 LYS 1 HG2 0.00 0.00 0.00 -0.04 1.46 1.42 1go6B1 LYS 1 HG3 0.00 0.00 0.00 -0.04 1.46 1.42 1go6B1 LYS 1 HD2 0.00 0.00 0.00 -0.04 1.69 1.65 1go6B1 LYS 1 HD3 0.00 0.00 0.00 -0.04 1.68 1.64 1go6B1 LYS 1 HE2 0.00 0.00 0.00 -0.04 2.99 2.95 1go6B1 LYS 1 HE3 0.00 0.00 0.00 -0.04 2.99 2.95