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Fitting of Pseudocontact Shifts and Residual Dipolar couplings - The program allows users to fit pseudocontact shift and/or residual dipolar couplings measured for a protein against its structure. The calculation exploits the SIMPLEX minimization algorithm. . As extensively documented in the literature, this procedure allows the determination of the magnetic susceptibility tensor anisotropy (for pseudocontact shifts as well as residual dipolar couplings induced by the presence of a paramagnetic metal center) or of the anisotropy of the diffusion tensor (for residual dipolar couplings induced by the presence of orienting media in the protein solution).
This service has a value either as a preliminary step for protein structure refinement or determination using the aforementioned NMR data or as a tool to validate structural models such as those generated through homology modeling.
At present, the interface accepts pdb files containing either a single structure or a bundle of structures. In the latter case, however, only the first model is used. Results are provided in a graphical as well as tabular, downloadable form.

Please quote the following references when reporting the use of this program:
Banci L, Bertini I, Bren KL, Cremonini MA, Gray HB, Luchinat C, Turano P, J. Biol. Inorg. Chem. (1996) 1, 117-126.
Banci L, Bertini I, Huber JG, Luchinat C, Rosato A, J. Am. Chem. Soc. (1998) 120, 12903-12909.

Structure upload
Chain upload

(Only .pdb files are accepted)
Constraint upload
Residue Dipolar Coupling
Pseudocontact Chemical Shift

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