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1. facet-nmr facet-nmr Public

   Predict protein backbone φ/ψ torsion angles, secondary structure, χ1 rotamers and Ramachandran basin populations from NMR chemical shifts. Writes XPLOR/CNS, CYANA and NEF dihedral restraints. 10.91…

   Python

2. caustic-nmr caustic-nmr Public

   Predict protein backbone NMR chemical shifts (H, HA, N, CA, CB, C') with per-residue uncertainties from a PDB, mmCIF or AlphaFold structure. A 741K-parameter PaiNN equivariant GNN; NMR ensembles pr…

   Python