SPARTA+

Shifts Prediction from Analogy in Residue type and Torsion Angle by an artificial neural network


Synopsis

Neural network algorithm to make rapid chemical shift prediction on the basis of known structure.

Description

SPARTA+ employs a well-trained neural network algorithm to make rapid chemical shift prediction on the basis of known structure. The input parameters for the neural network training procedure are similar to those used by the previous program SPARTA, hence the naming of this new program. The neural network is trained on a large carefully pruned database, containing 580 proteins for which high-resolution X-ray structures and nearly complete backbone and 13CB chemical shifts are available. The neural network is well trained to establish quantitative relations between chemical shifts and protein structures, including backbone and side-chain conformation, H-bonding, electric fields and ring-current effects. The trained neural network yields rapid and accurate chemical shift prediction for backbone and 13CB atoms.

URL

https://spin.niddk.nih.gov/bax/software/SPARTA+/

Versions

NMRbox Version Software Version
1.0.0 2.70F1_rev2012.029.12.03,
2.0.0 2.70F1_rev2012.029.12.03,
3.0.0 2.70F1_rev2012.029.12.03,

Keywords

  • Chemical Shift Prediction

Citations

SPARTA+: a modest improvement in empirical NMR chemical shift prediction by means of an artificial neural network
Shen Yang, Bax Ad,
Journal of biomolecular NMR. 2010; 48(1): 13--22