============================================================================= 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 ============================================================================= 3cboB1 LYS 299 HA 0.00 0.01 0.20 -0.75 4.32 3.77 3cboB1 ARG 300 H 0.00 0.21 0.01 -0.55 8.46 8.12 3cboB1 ARG 300 HA 0.00 0.20 0.87 -0.75 4.34 4.65 3cboB1 ARG 300 HB2 0.00 -0.01 0.14 -0.04 1.90 1.99 3cboB1 ARG 300 HB3 0.00 -0.02 0.20 -0.04 1.80 1.93 3cboB1 ARG 300 HG2 0.00 0.06 -0.09 -0.04 1.67 1.60 3cboB1 ARG 300 HG3 0.00 -0.02 -0.11 -0.04 1.67 1.50 3cboB1 ARG 300 HD2 0.00 -0.02 0.01 -0.04 3.22 3.18 3cboB1 ARG 300 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 3cboB1 SER 301 H 0.00 0.39 -0.46 -0.55 8.46 7.85 3cboB1 SER 301 HA 0.00 0.16 0.50 -0.75 4.49 4.39 3cboB1 SER 301 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 3cboB1 SER 301 HB3 0.00 0.04 -0.17 -0.04 3.93 3.76 3cboB1 LYS 303 HA 0.00 -0.03 -0.04 -0.75 4.32 3.50