============================================================================= 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 ============================================================================= 1jeuB1 LYS 1 HA 0.00 -0.09 0.19 -0.75 4.32 3.67 1jeuB1 LYS 1 HB2 0.00 0.03 -0.00 -0.04 1.87 1.86 1jeuB1 LYS 1 HB3 0.00 -0.03 0.04 -0.04 1.79 1.77 1jeuB1 LYS 1 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1jeuB1 LYS 1 HG3 0.00 0.01 -0.14 -0.04 1.46 1.29 1jeuB1 LYS 1 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1jeuB1 LYS 1 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1jeuB1 LYS 1 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1jeuB1 LYS 1 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 1jeuB1 GLU 2 H 0.00 0.06 0.08 -0.55 8.60 8.20 1jeuB1 GLU 2 HA 0.00 0.06 0.55 -0.75 4.29 4.15 1jeuB1 GLU 2 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 1jeuB1 GLU 2 HB3 0.00 -0.03 0.02 -0.04 1.99 1.95 1jeuB1 GLU 2 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 1jeuB1 GLU 2 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1jeuB1 LYS 3 H 0.00 0.10 0.09 -0.55 8.42 8.05 1jeuB1 LYS 3 HA 0.00 0.27 0.82 -0.75 4.32 4.66 1jeuB1 LYS 3 HB2 0.00 0.00 -0.08 -0.04 1.87 1.75 1jeuB1 LYS 3 HB3 0.00 0.00 0.06 -0.04 1.79 1.81 1jeuB1 LYS 3 HG2 0.00 -0.02 0.06 -0.04 1.46 1.45 1jeuB1 LYS 3 HG3 0.00 0.05 -0.01 -0.04 1.46 1.46 1jeuB1 LYS 3 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1jeuB1 LYS 3 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1jeuB1 LYS 3 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1jeuB1 LYS 3 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95