============================================================================= 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 ============================================================================= 2z23B1 LYS 1 HA 0.00 -0.09 0.19 -0.75 4.32 3.67 2z23B1 LYS 1 HB2 0.00 0.04 -0.01 -0.04 1.87 1.86 2z23B1 LYS 1 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 2z23B1 LYS 1 HG2 0.00 -0.02 0.00 -0.04 1.46 1.40 2z23B1 LYS 1 HG3 0.00 0.00 -0.18 -0.04 1.46 1.25 2z23B1 LYS 1 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 2z23B1 LYS 1 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 2z23B1 LYS 1 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 2z23B1 LYS 1 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 2z23B1 LYS 2 H 0.00 0.06 0.09 -0.55 8.42 8.01 2z23B1 LYS 2 HA 0.00 0.11 0.63 -0.75 4.32 4.30 2z23B1 LYS 2 HB2 0.00 -0.04 0.10 -0.04 1.87 1.90 2z23B1 LYS 2 HB3 0.00 0.04 0.02 -0.04 1.79 1.81 2z23B1 LYS 2 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 2z23B1 LYS 2 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 2z23B1 LYS 2 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2z23B1 LYS 2 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 2z23B1 LYS 2 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2z23B1 LYS 2 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2z23B1 LYS 3 H 0.00 0.21 0.08 -0.55 8.42 8.15 2z23B1 LYS 3 HA 0.00 0.26 0.73 -0.75 4.32 4.55 2z23B1 LYS 3 HB2 0.00 0.09 -0.18 -0.04 1.87 1.74 2z23B1 LYS 3 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 2z23B1 LYS 3 HG2 0.00 -0.03 0.04 -0.04 1.46 1.44 2z23B1 LYS 3 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 2z23B1 LYS 3 HD2 0.00 0.03 -0.02 -0.04 1.69 1.65 2z23B1 LYS 3 HD3 0.00 -0.01 0.01 -0.04 1.68 1.63 2z23B1 LYS 3 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2z23B1 LYS 3 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94