Numbat: an interactive software tool for fitting Deltachi-tensors to molecular coordinates using pseudocontact shifts.

@article{Schmitz2008NumbatAI,
  title={Numbat: an interactive software tool for fitting Deltachi-tensors to molecular coordinates using pseudocontact shifts.},
  author={Christophe Schmitz and Mitchell Stanton-Cook and Xun-Cheng Su and Gottfried Otting and Thomas Huber},
  journal={Journal of biomolecular NMR},
  year={2008},
  volume={41 3},
  pages={179-89}
}
Pseudocontact shift (PCS) effects induced by a paramagnetic lanthanide bound to a protein have become increasingly popular in NMR spectroscopy as they yield a complementary set of orientational and long-range structural restraints. PCS are a manifestation of the chi-tensor anisotropy, the Deltachi-tensor, which in turn can be determined from the PCS. Once the Deltachi-tensor has been determined, PCS become powerful long-range restraints for the study of protein structure and protein-ligand… CONTINUE READING