============================================================================= 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 ============================================================================= 2olbB1 LYS 1 HA 0.00 -0.09 0.18 -0.75 4.32 3.65 2olbB1 LYS 1 HB2 0.00 0.05 -0.01 -0.04 1.87 1.87 2olbB1 LYS 1 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 2olbB1 LYS 1 HG2 0.00 -0.03 0.01 -0.04 1.46 1.41 2olbB1 LYS 1 HG3 0.00 0.02 -0.14 -0.04 1.46 1.29 2olbB1 LYS 1 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2olbB1 LYS 1 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 2olbB1 LYS 1 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 2olbB1 LYS 1 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2olbB1 LYS 2 H 0.00 0.06 0.09 -0.55 8.42 8.01 2olbB1 LYS 2 HA 0.00 0.06 0.58 -0.75 4.32 4.20 2olbB1 LYS 2 HB2 0.00 -0.01 0.13 -0.04 1.87 1.95 2olbB1 LYS 2 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.69 2olbB1 LYS 2 HG2 0.00 0.02 0.03 -0.04 1.46 1.46 2olbB1 LYS 2 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 2olbB1 LYS 2 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 2olbB1 LYS 2 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2olbB1 LYS 2 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 2olbB1 LYS 2 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 2olbB1 LYS 3 H 0.00 0.12 0.10 -0.55 8.42 8.08 2olbB1 LYS 3 HA 0.00 0.20 0.55 -0.75 4.32 4.31 2olbB1 LYS 3 HB2 0.00 0.11 -0.23 -0.04 1.87 1.70 2olbB1 LYS 3 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 2olbB1 LYS 3 HG2 0.00 -0.03 0.05 -0.04 1.46 1.43 2olbB1 LYS 3 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 2olbB1 LYS 3 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 2olbB1 LYS 3 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 2olbB1 LYS 3 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 2olbB1 LYS 3 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93