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