Journal of Biomolecular NMR

, Volume 30, Issue 4, pp 397–406 | Cite as

Estimates of methyl 13C and 1H CSA values (Δσ) in proteins from cross-correlated spin relaxation

  • Vitali Tugarinov
  • Christoph Scheurer
  • Rafael Brüschweiler
  • Lewis E. Kay


Simple pulse schemes are presented for the measurement of methyl 13C and 1H CSA values from 1H–13C dipole/13C CSA and 1H–13C dipole/1H CSA cross-correlated relaxation. The methodology is applied to protein L and malate synthase G. Average 13C 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 1H CSA values on the order of 1 ppm are measured, consistent with a solid state NMR determination of the methyl group 1H CSA in dimethylmalonic acid.


DFT 113C methyl CSA methyl groups 


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Copyright information

© Kluwer Academic Publishers 2004

Authors and Affiliations

  • Vitali Tugarinov
    • 1
  • Christoph Scheurer
    • 2
  • Rafael Brüschweiler
    • 3
  • Lewis E. Kay
    • 1
  1. 1.Protein Engineering Network Center of Excellence, Departments of Medical Genetics, Biochemistry and ChemistryUniversity of TorontoTorontoCanada
  2. 2.Lehrstuhl für Theoretische ChemieTechnische Universität MünchenGarchingGermany
  3. 3.Gustaf H. Carlson School of ChemistryClark UniversityWorcesterU.S.A

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