============================================================================= 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 ============================================================================= 1b3gB1 LYS 1 HA 0.00 -0.08 0.14 -0.75 4.32 3.63 1b3gB1 LYS 1 HB2 0.00 0.01 0.04 -0.04 1.87 1.88 1b3gB1 LYS 1 HB3 0.00 -0.02 0.04 -0.04 1.79 1.78 1b3gB1 LYS 1 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 1b3gB1 LYS 1 HG3 0.00 0.02 -0.20 -0.04 1.46 1.24 1b3gB1 LYS 1 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1b3gB1 LYS 1 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1b3gB1 LYS 1 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1b3gB1 LYS 1 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 1b3gB1 ILE 2 H 0.00 0.08 0.08 -0.55 8.25 7.86 1b3gB1 ILE 2 HA 0.00 0.11 0.80 -0.75 4.18 4.33 1b3gB1 ILE 2 HB 0.00 0.00 0.12 -0.04 1.89 1.97 1b3gB1 ILE 2 HG12 0.00 0.02 0.01 -0.04 1.49 1.48 1b3gB1 ILE 2 HG13 0.00 -0.02 -0.03 -0.04 1.21 1.12 1b3gB1 ILE 2 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 1b3gB1 ILE 2 HD13 0.00 0.00 0.01 -0.04 0.88 0.85 1b3gB1 LYS 3 H 0.00 0.13 0.08 -0.55 8.42 8.07 1b3gB1 LYS 3 HA 0.00 0.27 0.80 -0.75 4.32 4.63 1b3gB1 LYS 3 HB2 0.00 0.08 -0.09 -0.04 1.87 1.82 1b3gB1 LYS 3 HB3 0.00 -0.00 0.06 -0.04 1.79 1.81 1b3gB1 LYS 3 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 1b3gB1 LYS 3 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 1b3gB1 LYS 3 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1b3gB1 LYS 3 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1b3gB1 LYS 3 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1b3gB1 LYS 3 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94