Estimation of 3JHN-Hα and 3JHα-Hβ coupling constants from heteronuclear TOCSY spectra

Katiuscia Pagano; Federico Fogolari; Alessandra Corazza; Paolo Viglino; Gennaro Esposito

doi:10.1007/s10858-007-9190-6

Estimation of ³J_HN-Hα and ³J_Hα-Hβ coupling constants from heteronuclear TOCSY spectra

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

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

³J 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 ³J_HN-Hα and ³ J_Hα-Hβ 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.

Original language	English (US)
Pages (from-to)	213-222
Number of pages	10
Journal	Journal of Biomolecular NMR
Volume	39
Issue number	3
DOIs	https://doi.org/10.1007/s10858-007-9190-6
State	Published - Nov 2007

Keywords

Density matrix
HSQC-TOCSY
Isotropic mixing
J-coupling
Proteins
TOCSY

ASJC Scopus subject areas

Biochemistry
Spectroscopy

Access to Document

10.1007/s10858-007-9190-6

Cite this

@article{ed75e20e62f54ae192d162cdf70183dc,

title = "Estimation of 3JHN-Hα and 3JHα-Hβ coupling constants from heteronuclear TOCSY spectra",

abstract = "3J 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 3JHN-Hα and 3 JHα-Hβ 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.",

keywords = "Density matrix, HSQC-TOCSY, Isotropic mixing, J-coupling, Proteins, TOCSY",

author = "Katiuscia Pagano and Federico Fogolari and Alessandra Corazza and Paolo Viglino and Gennaro Esposito",

note = "Funding Information: 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.",

year = "2007",

month = nov,

doi = "10.1007/s10858-007-9190-6",

language = "English (US)",

volume = "39",

pages = "213--222",

journal = "Journal of Biomolecular NMR",

issn = "0925-2738",

publisher = "Springer Science and Business Media B.V.",

number = "3",

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TY - JOUR

T1 - Estimation of 3JHN-Hα and 3JHα-Hβ coupling constants from heteronuclear TOCSY spectra

AU - Pagano, Katiuscia

AU - Fogolari, Federico

AU - Corazza, Alessandra

AU - Viglino, Paolo

AU - Esposito, Gennaro

N1 - Funding Information: 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.

PY - 2007/11

Y1 - 2007/11

N2 - 3J 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 3JHN-Hα and 3 JHα-Hβ 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.

AB - 3J 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 3JHN-Hα and 3 JHα-Hβ 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.

KW - Density matrix

KW - HSQC-TOCSY

KW - Isotropic mixing

KW - J-coupling

KW - Proteins

KW - TOCSY

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