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Estimates of Methyl 13C and 1H CSA Values (Deltasigma) in Proteins From Cross-Correlated Spin Relaxation

Estimates of Methyl 13C and 1H CSA Values (Deltasigma) in Proteins From Cross-Correlated Spin Relaxation

Vitali Tugarinov, Christoph Scheurer, Rafael Brüschweiler, Lewis E Kay

J Biomol NMR. 2004 Dec;30(4):397-406.

PMID: 15630560

Abstract:

Simple pulse schemes are presented for the measurement of methyl (13)C and (1)H CSA values from (1)H-(13)C dipole/(13)C CSA and (1)H-(13)C dipole/(1)H CSA cross-correlated relaxation. The methodology is applied to protein L and malate synthase G. Average (13)C CSA values are considerably smaller for Ile than Leu/Val (17 vs 25 ppm) and are in good agreement with previous solid state NMR studies of powders of amino acids and dipeptides and in reasonable agreement with quantum-chemical DFT calculations of methyl carbon CSA values in peptide fragments. Small averaged (1)H CSA values on the order of 1 ppm are measured, consistent with a solid state NMR determination of the methyl group (1)H CSA in dimethylmalonic acid.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP595460	Dimethylmalonic acid		595-46-0	Price

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