title: Exploiting image registration for automated resonance assignment in NMR.
abstract: Analysis of protein NMR data involves the assignment of resonance peaks in a number of multidimensional data sets. To establish resonance assignment a three-dimensional search is used to match a pair of common variables, such as chemical shifts of the same spin system, in different NMR spectra. We show that by displaying the variables to be compared in two-dimensional plots the process can be simplified. Moreover, by utilizing a fast Fourier transform cross-correlation algorithm, more common to the field of image registration or pattern matching, we can automate this process. Here, we use sequential NMR backbone assignment as an example to show that the combination of correlation plots and segmented pattern matching establishes fast backbone assignment in fifteen proteins of varying sizes. For example, the 265-residue RalBP1 protein was 95.4% correctly assigned in 10 s. The same concept can be applied to any multidimensional NMR data set where analysis comprises the comparison of two variables. This modular and robust approach offers high efficiency with excellent computational scalability and could be easily incorporated into existing assignment software.
authors.affiliation: Laboratory of Molecular Biophysics, National Heart, Lung, and Blood Institute (NHLBI), National Institutes of Health (NIH), Building 50, Room 3503, Bethesda, MD, 20892, USA.
authors.forename: Madeleine
authors.initials: M
authors.lastname: Strickland
authors.forename: Thomas
authors.initials: T
authors.lastname: Stephens
authors.forename: Jian
authors.initials: J
authors.lastname: Liu
authors.forename: Nico
authors.initials: N
authors.lastname: Tjandra
mesh_terms: D000465:Algorithms; D019295:Computational Biology; D007091:Image Processing, Computer-Assisted / Q000379:methods*; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D011506:Proteins / Q000737:chemistry*; D012984:Software
chemical_list: D011506:Proteins
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