Automated NMR structure determination

AUREMOL is a software package for automated NMR spectrum evaluation and protein structure determination, compatible with AURELIA. The program features are the following: automated artifact removal in experimental spectra, back-calculation of NOESY spectra (2D,3D), R-factor calculation, manual editing of 2D and 3D spectra (Bruker), basic 4D support, automatic NOE assignment based on statistical methods.

AutoAssign is a constraint-based expert system for automating the analysis of backbone resonance assignments using NMR spectra of small proteins. The current version of AutoAssign includes a C++ server supported for SGI computer systems, together with a graphical user interface implemented in Java for multiplatform use.   The C++/Java AutoAssign automates the assignments of HN, NH, CO, C-alpha, C-beta, and H-alpha resonances from a set of peak-picked triple-resonance NMR spectra.