We develop 4D-CHAINS, a software for fully automated protein backbone N-H and sidechain aliphatic C & H chemical shift assignment from 2 NMR spectra: a 4D TOCSY and a 4D NOESY. The program is free for non-commercial usage and can be downloaded from https://github.com/tevang/4D-CHAINS.
The main advantage of the method is the use of 4D spectra that offer higher resolution and allow NMR studies of larger structures compared to traditional 3D NMR approaches. 4D-CHAINS was successful in assigning automatically a protein composed of 248 amino acids. More information about the algorithm and its performance can be found in the following publication:
Evangelidis T, Nerli S, Nováček J, Brereton AE, Karplus PA, Dotas RR, Venditti V, Sgourakis NG, Tripsianes K, "Automated NMR resonance assignments and structure determination using a minimal set of 4D spectra". Nat Commun. 2018 Jan 26;9(1):384.
