A worldwide e-Infrastructure for NMR and structural biology

NMR Tools

Format Converter

The CcpNmr FormatConverter web interface was designed to facilitate conversions between any existing NMR data formats and types. The underlying code is based on the existing CcpNmr FormatConverter code. Go to the service >>


SHIFTX2 predicts both the backbone and side chain 1H, 13C and 15N chemical shifts for proteins using their structural (PDB) coordinates as input. Go to the service >>


The antechamber suite automates the process of developing a charge distribution and assigning atom types, and partially automates the process of developing parameters for the various combinations of atom types found in a given molecule. Antechamber can automatically generate input force field parameters for most organic molecules, thereby allowing users to use AMBER, also through AMPS-NMR web portal, to refine the structure of protein-ligand adducts. Go to the service >>


PREDITOR is a program for PREDIcting φ, ψ, χ1, and ω TORsion angles in proteins  from 13C, 15N and 1H chemical shifts and sequential homology. PREDITOR's accuracy in predicting φ and ψ is close to 90%. Go to the service >>


RCI webserver predicts protein flexibility by calculating the Random Coil Index from backbone chemical shifts (Cα, CO, Cβ, N, Hα, NH) and estimating values of model-free order parameters as well as per-residue RMSF of NMR and MD ensembles from the Random Coil Index. Go to the service >>


UPLABEL is an algorithm for finding optimal labeling patterns for the backbone assignment of proteins. Go to the service >>

Cite WeNMR

Usage of the WeNMR portals should be acknowledged in any publication:
"The WeNMR project (European FP7 e-Infrastructure grant, contract no. 261572www.wenmr.eu), supported by the European Grid Initiative (EGI) through the national GRID Initiatives of Belgium, France, Italy, Germany, the Netherlands, Poland, Portugal, Spain, UK, South Africa, Malaysia, Taiwan, the Latin America GRID infrastructure via the Gisela project, the International Desktop Grid Federation (IDGF) with its volunteers and the US Open Science Grid (OSG) are acknowledged for the use of web portals, computing and storage facilities. "
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