Abstract :
We present calculations of NMR chemical shifts in crystalline phases of some representative amino acids such as glycine, alanine, and alanyl-alanine. We explore the effects of environment on the chemical shifts in selected glycine geometries ranging from the crystalline phase to completely isolated molecules. In the crystalline and dilute molecular limits, the calculated distinct NMR chemical shifts are attributed to intermolecular hydrogen-bonds and dipole electric field effects, respectively.
