Numbat swMATH ID: 23106 Software Authors: Schmitz C, Stanton-Cook M, Su X-C, Otting G, Huber T Description: Numbat: an interactive software tool for fitting Deltachi-tensors to molecular coordinates using pseudocontact shifts. Pseudocontact shift (PCS) effects induced by a paramagnetic lanthanide bound to a protein have become increasingly popular in NMR spectroscopy as they yield a complementary set of orientational and long-range structural restraints. PCS are a manifestation of the chi-tensor anisotropy, the Deltachi-tensor, which in turn can be determined from the PCS. Once the Deltachi-tensor has been determined, PCS become powerful long-range restraints for the study of protein structure and protein-ligand complexes. Here we present the newly developed package Numbat (New User-friendly Method Built for Automatic Deltachi-Tensor determination). With a Graphical User Interface (GUI) that allows a high degree of interactivity, Numbat is specifically designed for the computation of the complete set of Deltachi-tensor parameters (including shape, location and orientation with respect to the protein) from a set of experimentally measured PCS and the protein structure coordinates. Use of the program for Linux and Windows operating systems is illustrated by building a model of the complex between the E. coli DNA polymerase III subunits epsilon186 and theta using PCS. Homepage: https://www.ncbi.nlm.nih.gov/pubmed/18574699 Related Software: Gravisto; PARAssign; WhatsHap; INDDGO; MetaCrop; BioMiner; Bioconductor; MG-RAST; TreeWiz; CIRCUS; igraph; GenABEL; ViennaRNA; QAPgrid; IgTree; Decombinator; SoDA2; Ab-origin; iHMMune-align; HyPhy Cited in: 1 Publication Cited by 1 Author 1 Keith, Jonathan M. Cited in 1 Serial 1 Methods in Molecular Biology Cited in 2 Fields 1 General and overarching topics; collections (00-XX) 1 Biology and other natural sciences (92-XX) Citations by Year