============================================================================= 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 ============================================================================= 1elbB1 LYS 257 HA 0.00 -0.00 0.13 -0.75 4.32 3.70 1elbB1 LYS 257 HB2 0.00 -0.01 0.04 -0.04 1.87 1.87 1elbB1 LYS 257 HB3 0.00 -0.01 0.17 -0.04 1.79 1.90 1elbB1 LYS 257 HG2 0.00 0.00 0.04 -0.04 1.46 1.46 1elbB1 LYS 257 HG3 0.00 -0.00 0.03 -0.04 1.46 1.45 1elbB1 LYS 257 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1elbB1 LYS 257 HD3 0.00 0.01 -0.00 -0.04 1.68 1.64 1elbB1 LYS 257 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1elbB1 LYS 257 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1elbB1 LEU 258 H 0.00 0.25 0.00 -0.55 8.37 8.08 1elbB1 LEU 258 HA 0.00 0.09 0.39 -0.75 4.35 4.08 1elbB1 LEU 258 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 1elbB1 LEU 258 HB3 0.00 -0.01 0.06 -0.04 1.64 1.65 1elbB1 LEU 258 HG 0.00 0.01 0.02 -0.04 1.64 1.63 1elbB1 LEU 258 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1elbB1 LEU 258 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79