MARS

MARS performs automated backbone resonance assignment of 13C/15N-labeled proteins to determine sequential connectivity in NMR spectroscopy.

Key Features:

• Threshold Independence: Does not rely on tight thresholds to establish sequential connectivity, allowing assignments without detailed threshold adjustments.
• Compatibility with NMR Experiments: Operates with a wide variety of NMR experiments for backbone assignment.
• Robustness to Missing Data: Handles incomplete or missing chemical shift information and high chemical shift degeneracy, including partially or fully unfolded proteins.
• Integration of Additional Information: Incorporates residue-specific data and known assignments from homologous proteins into the assignment process.
• Export in SPARKY Format: Exports assignment results in SPARKY format for downstream validation and processing.

Scientific Applications:

• Large and Complex Proteins: Enables backbone assignment for large or complex proteins that exhibit high chemical shift degeneracy or incomplete datasets.
• Performance Demonstration: Achieved a 96% automatic, error-free backbone assignment for a 370-residue maltose-binding protein.

Methodology:

Leverages 13C(α)/13C(β) connectivity information within a model-based framework and does not require tight thresholds to establish sequential connectivity.