SHIFTOR

SHIFTOR predicts protein torsion angles φ (phi), ψ (psi), χ1 (chi1), and ω (omega) from 1H, 13C, and 15N chemical shift assignments to support protein three-dimensional structure determination.

Key Features:

• Single Measurement Input: Uses only 1H, 13C, and 15N chemical shift data to predict φ, ψ, χ1, and ω torsion angles without requiring J couplings or NOEs.
• High Accuracy: Reports 81% accuracy for χ1 and 100% accuracy for ω and achieves approximately 20% improvement over existing methods.
• Efficiency: Performs predictions approximately 100 times faster than traditional experimental methods.

Scientific Applications:

• Protein structure determination and refinement: Provides torsion angle predictions from NMR chemical shift datasets to aid determination and refinement of protein three-dimensional structures.

Methodology:

Integrates chemical shift analysis with structural data from the Protein Data Bank (PDB) to refine predictive models and bases predictions solely on chemical shift assignments rather than J couplings or NOEs.