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Paramagpy: Software for Fitting Magnetic Susceptibility Tensors Using Paramagnetic Effects Measured in NMR Spectra

preprint
submitted on 19.08.2019 and posted on 20.08.2019 by Henry Orton, Thomas Huber, Gottfried Otting
Paramagpy is a python module for calculating paramagnetic effects in NMR spectra of proteins. This currently includes fitting of paramagnetic susceptibility tensors to experimental data associated with pseudocontact shifts (PCS) residual dipolar couplings (RDC), paramagnetic relaxation enhancements (PRE) and cross-correlated relaxation (CCR). A GUI allows easy viewing of data and seamless transition between PCS/RDC/PRE/CCR calculations.

History

Email Address of Submitting Author

henry.orton@anu.edu.au

Institution

Australian National University

Country

Australia

ORCID For Submitting Author

0000-0002-9830-0559

Declaration of Conflict of Interest

no conflict of interest

Exports