Summary
An algorithm based on the technique of combinatorial minimization is used for the semi-automated assignment of multidimensional heteronuclear spectra. The program (ALFA) produces the best assignment compatible with the available input data. Even partially misleading or missing data do not seriously corrupt the final assignment. Ambiguous sequences of the possible assignment and all alternatives are indicated. The program can also use additional non-spectroscopic data to assist in the assignment procedure. For example, information from the X-ray structure of the protein and/or information about the secondary structure can be used. The assignment procedure was tested on spectra of mucous trypsin inhibitor, a protein of 107 residues.
This is a preview of subscription content, log in via an institution to check access.
References
Billeter, M., Basus, V.J. and Kuntz, I.D. (1988) J. Magn. Reson., 76, 400–415.
Catasti, P., Carrara, E. and Nicolini, C. (1990) J. Comput. Chem., 11, 805–818.
Cieslar, C., Clore, G.M. and Gronenborn, A.M. (1988) J. Magn. Reson., 80, 119–127.
Eads, C.D. and Kuntz, I.D. (1989) J. Magn. Reson., 82, 467–482.
Eccles, C., Güntert, P., Billeter, M. and Wüthrich, K. (1991) J. Biomol. NMR., 1, 111–130.
Fesik, S.W. and Zuiderweg, E.R.P.Q. (1990) Rev. Biophys., 23, 97–131.
Grüttner, M.G., Fendrich, G., Huber, R. and Bode, W. (1988) The EMBO J., 7, 345–351.
Heinzel, R., Appelhans, H., Gassen, G., Seemuller, U., Machleid, W. and Steffens, G. (1986) Eur. J. Biochem., 106, 61–67.
Kleywegt, G.J., Lammerichs, R.M.J.N., Boelens, R. and Kaptein, R. (1989) J. Magn. Reson., 85, 186–197.
Kleywegt, G.J., Boelens, R., Cox, M., Llinas, M. and Kaptein, R. (1991) J. Biolmol. NMR, 1, 23–47.
Kraulis, P.J. (1989) J. Magn. Reson., 84, 627–633.
Ludvigsen, S.L., Andersen, K.V. and Poulsen, F.M. (1991) J. Mol. Biol., 217, 731–736.
Mitsuhiko, I., Lewis, E.K. and Bax, A. (1990) Biochemistry, 29, 4659–4667.
Neidig, K.P., Bodenmüller, H. and Kalbitzer, H.R. (1984) Biochem. Biophys. Res. Commun., 125, 1143–1150.
Oh, B.H., Westler, W.M., Darba, P. and Markley, J.L. (1988) Science, 240, 908–911.
Pfändler, P., Bodenhausen, G., Meier, B.U. and Ernst, R.R. (1985) Anal. Chem., 57, 2510–2516.
Van de Ven, F.J.M. (1990) J. Magn. Reson., 86, 633–644.
Weber, P.L., Malikayil, J.A. and Müller, L. (1989) J. Magn. Reson., 82, 419–426.
Wüthrich, K., Wider, G., Wagner, G. and Braun, W. (1982) J. Mol. Biol., 155, 311–319.
Wüthrich, K. (1986) NMR of Proteins and Nucleic Acids, Wiley, New York.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Bernstein, R., Cieslar, C., Ross, A. et al. Computer-assisted assignment of multidimensional NMR spectra of proteins: Application to 3D NOESY-HMQC and TOCSY-HMQC spectra. J Biomol NMR 3, 245–251 (1993). https://doi.org/10.1007/BF00178267
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF00178267