Localising nuclear spins by pseudocontact shifts from a single tagging site

Abstract. Ligating a protein at specific site with tag molecule containing paramagnetic metal ion provides versatile way of generating pseudocontact shifts (PCSs) in nuclear magnetic resonance (NMR) spectra. PCSs can be observed for spins far from the tagging site, and generated multiple sites have been shown to enable highly accurate structure determinations interest, even when using flexible tags, provided fitted effective susceptibility anisotropy (Δχ) tensors accurately back-calculate experimental measured immediate vicinity interest. The present work investigates situation where only local region or bound ligand is determined rather than entire molecular system. In this case, need gathering structural information tags deployed may queried. Our study presents computational simulation available samples produced single attached up six different sites, in-between scenarios. results indicate that number more important sites. This has practical implications, as it much easier identify suitable ones. an initial demonstration ubiquitin mutant S57C, four are pinpoint location amide protons segments protein.