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

20 August 2019, Version 1
Working Paper
This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.

Abstract

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.

Keywords

Paramagnetic NMR Spectroscopy Protein
Pseudocontact Shifts
Paramagnetic Relaxation Enhancement Measurements
Python software package

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paramagpy supporting info preprint
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Now Published

Paramagpy: software for fitting magnetic susceptibility tensors using paramagnetic effects measured in NMR spectra [opens in a new tab]
Henry William Orton, Thomas Huber, Gottfried Otting journal article
Magnetic Resonance , Volume 1, Issue 1
Online publication date: Feb 14, 2020

Version History

Aug 20, 2019 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.9643154.v1
D O I: 10.26434/chemrxiv.9643154.v1 [opens in a new tab]

Author’s competing interest statement

no conflict of interest

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