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Estimation of \(^{3}J_{HN\hbox{-}H\alpha}\) and \(^{3}J_{H\alpha\hbox{-}H\beta}\) coupling constants from heteronuclear TOCSY spectra

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Abstract

3 J proton–proton coupling constants bear information on the intervening dihedral angles. Methods have been developed to derive this information from NMR spectra of proteins. Using series expansion of the time dependent density matrix, and exploiting the simple topology of amino acid spin-systems, formulae for estimation of \(^{3}\hbox{J}_{{\rm HN-H}\alpha}\) and \(^{3}\hbox{J}_{{\rm H}\alpha {\rm -H}\beta}\) from HSQC-TOCSY spectra are derived. The results obtained on a protein entailing both α-helix and β-sheet secondary structure elements agree very well with J-coupling constants computed from the X-ray structure. The method compares well with existing methods and requires only 2D spectra which would be typically otherwise recorded for structural studies.

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Acknowledgements

Part of the research was funded by FIRB grants RBNE03B8KK, RBNE03PX83 and PRIN2005 from the Italian Ministry for Education, University and Research and by a grant (EURAMY project, contract LSHM-CT-2006-037525) from the European Commission.

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Authors and Affiliations

  1. Dipartimento di Scienze e Tecnologie Biomediche, Università di Udine, P.le Kolbe 4, Udine, 33100, Italy

    Katiuscia Pagano, Federico Fogolari, Alessandra Corazza, Paolo Viglino & Gennaro Esposito

  2. Istituto Nazionale Biostrutture e Biosistemi, Viale Medaglie d’Oro 305, Roma, 00136, Italy

    Katiuscia Pagano, Federico Fogolari, Alessandra Corazza, Paolo Viglino & Gennaro Esposito

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  1. Katiuscia Pagano
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  2. Federico Fogolari
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  3. Alessandra Corazza
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  4. Paolo Viglino
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  5. Gennaro Esposito
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Correspondence to Federico Fogolari.

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Pagano, K., Fogolari, F., Corazza, A. et al. Estimation of \(^{3}J_{HN\hbox{-}H\alpha}\) and \(^{3}J_{H\alpha\hbox{-}H\beta}\) coupling constants from heteronuclear TOCSY spectra. J Biomol NMR 39, 213–222 (2007). https://doi.org/10.1007/s10858-007-9190-6

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  • DOI: https://doi.org/10.1007/s10858-007-9190-6

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