A worldwide e-Infrastructure for NMR and structural biology

Analysis Software


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). Go to the service >>


Calculation of the anisotropy tensors from best fit analysis of PCS and RDC data, with the possibility of a joint analysis of several sets of PCS and RDC and of performing rigid body minimizations. Go to the service >>


Fantan allows to calculate the anisotropy tensors from best fit analysis of PCS and RDC data. It also allows to perform a  joint analysis of several sets of PCS and RDC and rigid body minimizations. Go to the service >>


Maximum Occurrence (MaxOcc) refers to a method for making rigorous numerical assessments about the maximum percent of time that a conformer of a flexible macromolecule can exist and still be compatible with the experimental data. Go to the service >>


ShereKhan allows to calculate molecular exchange rates. Go to the service >>


TALOS+ is, as the original program TALOS, a program which predicts torsion angles using information derived from chemical shift, amino acid type, and the area of the Ramachandran map where the residue is likely to reside in. This information is compared to information stored in a large database; currently 200 proteins. The input data for this webserver are the 13CA, 13CB, 13C', 15N, 1HA and 1HN NMR backbone chemical shifts of the query protein, either in TALOS or in BMRB format. Go to the service >>

Cite WeNMR/WestLife

Usage of the WeNMR/WestLife portals should be acknowledged in any publication:
"The FP7 WeNMR (project# 261572) and H2020 West-Life (project# 675858) European e-Infrastructure projects are acknowledged for the use of their web portals, which make use of the EGI infrastructure and DIRAC4EGI service with the dedicated support of CESNET-MetaCloud, INFN-PADOVA, NCG-INGRID-PT, RAL-LCG2, TW-NCHC, SURFsara and NIKHEF, and the additional support of the national GRID Initiatives of Belgium, France, Italy, Germany, the Netherlands, Poland, Portugal, Spain, UK, South Africa, Malaysia, Taiwan and the US Open Science Grid."
And the following article describing the WeNMR portals should be cited:
Wassenaar et al. (2012). WeNMR: Structural Biology on the Grid.J. Grid. Comp., 10:743-767.


The WeNMR Virtual Research Community has been the first to be officially recognized by the EGI.

European Union

WeNMR is an e-Infrastructure project funded under the 7th framework of the EU. Contract no. 261572

WestLife, the follow up project of WeNMR is a Virtual Research Environment e-Infrastructure project funded under Horizon 2020. Contract no. 675858