ANSURR uses backbone chemical shifts to validate the accuracy of a protein structure. It works by comparing protein flexibility predicted from backbone chemical shifts with flexibility computed from a structure using the mathematical theory of rigidity. For more details please see our paper.
ANSURR can be installed on a Linux or Mac machine using pip (pip install ansurr). See github.com/nickjf/ANSURR2 for more information. A typical calculation on an ensemble of 20 models for a 150-residue protein takes less than a minute.
For support, queries or suggestions please contact Nick Fowler.