Skip to main content
Join the official 2020 Python Developers SurveyStart the survey!

Calculate paramagnetic effects in NMR spectra of proteins

Project description


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.

.. figure:: paramagpy/icon.png :align: center

*Please, not the eyes!* - Canberra cyclist


  • Support for PDB protein structures with models
  • Combined SVD gridsearch and gradient descent algorithms for solving PCS tensors
  • Optional fitting of reference offset parameter for PCS datasets
  • Support for Residual Anisotropic Chemical Shielding (RACS) and Residual Anisotropic Dipolar Shielding (RADS) corrections to PCS
  • Lanthanide parameter templates available
  • Plotting of correlation between experiment/calculated values
  • Plotting of tensor isosurfaces compatible with PyMol
  • Q-factor calculations
  • Error analysis of tensor fit quality by Monte-Carlo or Bootstrap methods
  • Optimisation of multiple PCS/PRE/CCR datasets to a common position
  • Unique tensor representation compatible with Numbat (program)
  • Fitting of RDC tensor by SVD algorithm
  • PRE calculations by Solomon and Curie spin mechanisms
  • Spectral power density tensor fitting for anisotropic dipolar PREs
  • CSA cross-correlation correction to PRE calculations
  • Dipole-dipole/Curie spin cross-correlated relaxation calculations
  • Fitting of tensor parameters to PRE/CCR data
  • Macro scripts for integration with CCPNMR and Sparky


Citing paramagpy

Paramagpy is published in Magnetic Resonance

Project details

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for paramagpy, version 1.0
Filename, size File type Python version Upload date Hashes
Filename, size paramagpy-1.0-py3-none-any.whl (77.9 kB) File type Wheel Python version py3 Upload date Hashes View
Filename, size paramagpy-1.0.tar.gz (64.2 kB) File type Source Python version None Upload date Hashes View

Supported by

Pingdom Pingdom Monitoring Google Google Object Storage and Download Analytics Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN DigiCert DigiCert EV certificate StatusPage StatusPage Status page