Measurement of chemical shifts and coupling constants for glutamate and glutamine

Proton chemical shifts and coupling constants were obtained for glutamate and glutamine in water (D2O) at pH = 6.6. Initial chemical shift and coupling constant values obtained from experimental spectra were refined using a spectral simulation and optimization program to get a complete set of values that could not otherwise be measured directly from the experimental spectra due to strong spin-spin couplings. These values are essential for automated spectral fitting procedures that require a priori information.