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Journal of Biomolecular NMR

, Volume 4, Issue 4, pp 543–551 | Cite as

Estimates of ϕ and ψ torsion angles in proteins from one-, two- and three-bond nuclear spin-spin couplings: Application to staphylococcal nuclease

  • Arthur S. Edison
  • Frank Weinhold
  • William M. Westler
  • John L. Markley
Research Papers

Summary

Calculated coupling constants (3JHNHα, 1JCαHα, 2JC′Hα, 1JCαN and 2JCαN) from our accompanying paper [Edison, A.S. et al. (1994) J. Biomol. NMR, 4, 519–542] have been used to generate error surfaces that can provide estimates of the ϕ and ψ angles in proteins. We have used experimental coupling data [3JHNHα: Kay, L.E. et al. (1989) J. Am. Chem. Soc., 111, 5488–5490; 1JCαHα: Vuister, G.W. et al. (1993) J. Biomol. NMR, 3, 67–80; 2JC′Hα: Vuister, G.W. and Bax, A. (1992) J. Biomol. NMR, 2, 401–405; 1JCαN and 2JCαN: Delaglio, F. et al. (1991) J. Biomol. NMR, 1, 439–446] to create error surfaces for selected residues of the protein staphylococcal nuclease. The residues were chosen to include all those with five experimental couplings, as well as some with four experimental couplings, to demonstrate the relative importance of 3JHNHα and 1JCαHα. For most of the cases, we obtained good agreement between the X-ray structure [Loll, P.J. and Lattman, E.E. (1989) Protein Struct. Funct. Genet., 5, 183–201] and the NMR data.

Keywords

Dihedral angles Calculated coupling constants Protein structure 

Abbreviations

CUPID

Contin Uous ProbabIlity Distribution analysis of rotamers

nJAB

single-bond (n=1), geminal (n=2), or vicinal (n=3) coupling constant between nuclei A and B

NOE

nuclear Overhauser enhancement

r2

correlation coefficient

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Copyright information

© ESCOM Science Publishers B.V 1994

Authors and Affiliations

  • Arthur S. Edison
    • 1
  • Frank Weinhold
    • 1
    • 2
    • 3
  • William M. Westler
    • 4
  • John L. Markley
    • 1
    • 4
  1. 1.Graduate Biophysics ProgramUniversity of Wisconsin at MadisonMadisonU.S.A.
  2. 2.Theoretical Chemistry InstituteUniversity of Wisconsin at MadisonMadisonU.S.A.
  3. 3.Department of ChemistryUniversity of Wisconsin at MadisonMadisonU.S.A.
  4. 4.Department of Biochemistry and National Magnetic Resonance Facility at MadisonUniversity of Wisconsin at MadisonMadisonU.S.A.

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