caa a22 4500 44532581X CHVBK 20180317142720.0 cr unu---uuuuu 170323e20110701xx s 000 0 eng 10.1007/s10858-011-9517-1 doi (NATIONALLICENCE)springer-10.1007/s10858-011-9517-1 A general Monte Carlo/simulated annealing algorithm for resonance assignment in NMR of uniformly labeled biopolymers [Elektronische Daten] [Kan-Nian Hu, Wei Qiang, Robert Tycko] We describe a general computational approach to site-specific resonance assignments in multidimensional NMR studies of uniformly 15N,13C-labeled biopolymers, based on a simple Monte Carlo/simulated annealing (MCSA) algorithm contained in the program MCASSIGN2. Input to MCASSIGN2 includes lists of multidimensional signals in the NMR spectra with their possible residue-type assignments (which need not be unique), the biopolymer sequence, and a table that describes the connections that relate one signal list to another. As output, MCASSIGN2 produces a high-scoring sequential assignment of the multidimensional signals, using a score function that rewards good connections (i.e., agreement between relevant sets of chemical shifts in different signal lists) and penalizes bad connections, unassigned signals, and assignment gaps. Examination of a set of high-scoring assignments from a large number of independent runs allows one to determine whether a unique assignment exists for the entire sequence or parts thereof. We demonstrate the MCSA algorithm using two-dimensional (2D) and three-dimensional (3D) solid state NMR spectra of several model protein samples (α-spectrin SH3 domain and protein G/B1 microcrystals, HET-s218-289 fibrils), obtained with magic-angle spinning and standard polarization transfer techniques. The MCSA algorithm and MCASSIGN2 program can accommodate arbitrary combinations of NMR spectra with arbitrary dimensionality, and can therefore be applied in many areas of solid state and solution NMR. Springer Science+Business Media B.V. (outside the USA), 2011 Sequential assignment nationallicence Solid state NMR nationallicence Magic-angle spinning nationallicence Multidimensional spectroscopy nationallicence Hu Kan-Nian Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Building 5, Room 112, 20892-0520, Bethesda, MD, USA aut Qiang Wei Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Building 5, Room 112, 20892-0520, Bethesda, MD, USA aut Tycko Robert Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Building 5, Room 112, 20892-0520, Bethesda, MD, USA aut Journal of Biomolecular NMR Springer Netherlands 50/3(2011-07-01), 267-276 0925-2738 50:3<267 2011 50 10858 https://doi.org/10.1007/s10858-011-9517-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10858-011-9517-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Hu Kan-Nian Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Building 5, Room 112, 20892-0520, Bethesda, MD, USA aut NATIONALLICENCE 700 1- Qiang Wei Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Building 5, Room 112, 20892-0520, Bethesda, MD, USA aut NATIONALLICENCE 700 1- Tycko Robert Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Building 5, Room 112, 20892-0520, Bethesda, MD, USA aut NATIONALLICENCE 773 0- Journal of Biomolecular NMR Springer Netherlands 50/3(2011-07-01), 267-276 0925-2738 50:3<267 2011 50 10858 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer