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nmrserver_logo From the Bax Group at the National Institutes of Health ...
SPARTA+ Server:
Improved Prediction of Protein Backbone Chemical Shifts from Structure
spartaLogo
As described in the paper:
SPARTA+: a modest improvement in empirical NMR chemical shift prediction by means of an artificial neural network.
Yang Shen and Ad Bax. J. Biomol. NMR, 48, 13-22 (2010).

SPARTA+ Software Web Site:
https://spin.niddk.nih.gov/bax-apps/software/SPARTA+

Contacts:
Yang Shen     shenYang@niddk.nih.gov
Ad Bax     bax@nih.gov

PDB Input

Input PDB file of the protein structure (Note: hydrogen atoms should be present, a prediction with 'non-protonated' PDB coordinate input will yield significantly degraded accuracy!). Atom naming convention is HN for amide hydrogen, and HA2/HA3 for GLY H-alpha hydrogen. If the PDB structure contains more than one chain or structure, only the first one will be used. Example: ubiq.pdb
Add/replace hydrogen atoms Select this option to add hydrogen atoms to the PDB input (see here for details), note that the original hydrogen atoms, if present, will be replaced.

Prediction Options

Chemical Shift Data for Comparison (optional). Optional input table of chemical shifts and sequence information. If this table is given, the output produced by SPARTA+ will compare the shifts in this input table and the corresponding predicted chemical shifts. The format of the input chemical shift table is described in the TALOS Web Page. Example: ubiq.tab
As an alternative, the optional input table of chemical shifts and sequence information can be specified as a BMRB NMR-Star format file. In order to use NMR-Star format as input to SPARTA+, the BMRB file should have chemical shift information and complete sequence information for a single protein only. When input is supplied as a BMRB file, CYS residues with a CB shift of 34ppm or less are assumed to be reduced, and HIS residues in tables with a listed pH of 6.0 or less are assumed to be protonated. Example: ubiq.str
Apply Offset Correction Select this option to test the input chemical shifts, and to apply an automated offset correction if needed.
Generate PDF Graphics Select this option to generate graphs of the SPARTA+ results in PDF format. Examples of SPARTA graphics: sparta.pdf (generated from PDB input only) and sparta_cs.pdf (generated from both PDB input and chemical shift input).

Submission Details

Email:
 Calculation results will be sent via Email only (required)
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