============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 2 0.900 5.516 21.850 18.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b3fB1 LYS 1 HA -0.14 -0.09 0.20 -0.75 4.32 3.53 1b3fB1 LYS 1 HB2 -0.02 0.04 -0.01 -0.04 1.87 1.83 1b3fB1 LYS 1 HB3 -0.04 -0.03 0.04 -0.04 1.79 1.73 1b3fB1 LYS 1 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.37 1b3fB1 LYS 1 HG3 -0.02 0.01 -0.17 -0.04 1.46 1.25 1b3fB1 LYS 1 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1b3fB1 LYS 1 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.62 1b3fB1 LYS 1 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1b3fB1 LYS 1 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.93 1b3fB1 HIS 2 H -0.07 0.06 0.08 -0.55 8.41 7.93 1b3fB1 HIS 2 HA 0.00 0.08 0.54 -0.75 4.63 4.50 1b3fB1 HIS 2 HB2 0.00 0.00 0.10 -0.04 3.26 3.32 1b3fB1 HIS 2 HB3 0.00 -0.03 -0.05 -0.04 3.20 3.08 1b3fB1 HIS 2 HD2 0.00 0.00 0.03 -0.04 6.97 6.96 1b3fB1 HIS 2 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 1b3fB1 LYS 3 H 0.10 0.11 0.09 -0.55 8.42 8.16 1b3fB1 LYS 3 HA 0.04 0.28 0.81 -0.75 4.32 4.70 1b3fB1 LYS 3 HB2 0.02 0.09 -0.09 -0.04 1.87 1.85 1b3fB1 LYS 3 HB3 0.03 -0.01 0.07 -0.04 1.79 1.84 1b3fB1 LYS 3 HG2 0.02 -0.02 0.05 -0.04 1.46 1.46 1b3fB1 LYS 3 HG3 0.02 0.00 0.02 -0.04 1.46 1.45 1b3fB1 LYS 3 HD2 0.01 0.00 -0.00 -0.04 1.69 1.65 1b3fB1 LYS 3 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1b3fB1 LYS 3 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1b3fB1 LYS 3 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95