Abstract
Density functional theory (DFT) combined with the continuous set of gauge transformations (CSGT) method was employed to calculate chemical shielding of the carbonyl carbon ( 13C O) and nitrogen ( 15N) atoms of the backbone amide groups in ω-conotoxin GVIA, as well as alpha carbon ( 13C α) and beta carbon ( 13C β) shielding. Experimental 13C and 15N chemical shifts were determined using multidimensional NMR spectroscopy. The three-dimensional solution structure of ω-conotoxin GVIA was solved using a hybrid distance geometry-simulated annealing protocol. Peptide fragments with experimentally measured bond lengths, bond angles, and torsion angles were used as model structures in the CSGT-DFT calculations. Linear correlation plots were constructed to compare theoretical data with experiment.
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