============================================================================= 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 ============================================================================= 1wcoL9 ALA 35 H 0.00 0.09 0.03 -0.55 8.40 7.97 1wcoL9 ALA 35 HA 0.00 0.00 0.05 -0.75 4.34 3.64 1wcoL9 ALA 35 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 1wcoL9 LYS 37 H 0.00 0.11 0.00 -0.55 8.42 7.98 1wcoL9 LYS 37 HA 0.00 0.00 0.03 -0.75 4.32 3.60 1wcoL9 LYS 37 HB2 0.00 -0.00 0.01 -0.04 1.87 1.84 1wcoL9 LYS 37 HB3 0.00 0.01 0.01 -0.04 1.79 1.77 1wcoL9 LYS 37 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 1wcoL9 LYS 37 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 1wcoL9 LYS 37 HD2 0.00 0.01 0.01 -0.04 1.69 1.66 1wcoL9 LYS 37 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1wcoL9 LYS 37 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1wcoL9 LYS 37 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94