============================================================================= 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. PHE 2 1.000 6.493 22.318 18.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b40B1 LYS 1 HA 0.01 -0.09 0.18 -0.75 4.32 3.67 1b40B1 LYS 1 HB2 0.07 0.04 -0.01 -0.04 1.87 1.93 1b40B1 LYS 1 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 1b40B1 LYS 1 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 1b40B1 LYS 1 HG3 0.01 0.00 -0.15 -0.04 1.46 1.29 1b40B1 LYS 1 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1b40B1 LYS 1 HD3 0.03 0.03 -0.04 -0.04 1.68 1.65 1b40B1 LYS 1 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1b40B1 LYS 1 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1b40B1 PHE 2 H 0.36 0.06 0.08 -0.55 8.34 8.29 1b40B1 PHE 2 HA 0.00 0.06 0.56 -0.75 4.62 4.49 1b40B1 PHE 2 HB2 0.00 0.00 0.12 -0.04 3.15 3.23 1b40B1 PHE 2 HB3 0.00 -0.02 -0.02 -0.04 3.06 2.98 1b40B1 PHE 2 HD2 0.00 -0.02 0.05 -0.04 7.28 7.26 1b40B1 PHE 2 HE2 0.00 0.00 -0.00 -0.04 7.38 7.34 1b40B1 PHE 2 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 1b40B1 LYS 3 H 0.06 0.11 0.09 -0.55 8.42 8.13 1b40B1 LYS 3 HA 0.06 0.26 0.74 -0.75 4.32 4.63 1b40B1 LYS 3 HB2 0.02 0.11 -0.13 -0.04 1.87 1.82 1b40B1 LYS 3 HB3 0.02 -0.01 0.07 -0.04 1.79 1.82 1b40B1 LYS 3 HG2 0.03 -0.02 0.06 -0.04 1.46 1.48 1b40B1 LYS 3 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 1b40B1 LYS 3 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 1b40B1 LYS 3 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1b40B1 LYS 3 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1b40B1 LYS 3 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96