caa a22 4500 477135919 CHVBK 20180405111717.0 cr unu---uuuuu 170330e19971001xx s 000 0 eng 10.1023/A:1018329420659 doi (NATIONALLICENCE)springer-10.1023/A:1018329420659 Tools for the automated assignment of high-resolution three-dimensional protein NMR spectra based on pattern recognition techniques [Elektronische Daten] [David Croft, Johan Kemmink, Klaus-Peter Neidig, Hartmut Oschkinat] One of the major bottlenecks in the determination of proteinstructures by NMR is in the evaluation of the data produced by theexperiments. An important step in this process is assignment, where thepeaks in the spectra are assigned to specific spins within specificresidues. In this paper, we discuss a spin system assignment tool based onpattern recognition techniques. This tool employs user-specified 'templates‘to search for patterns of peaks in the original spectra; these patterns maycorrespond to side-chain or backbone fragments. Multiple spectra willnormally be searched simultaneously to reduce the impact of noise. Thesearch generates a preliminary list of putative assignments, which arefiltered by a set of heuristic algorithms to produce the final results list.Each result contains a set of chemical shift values plus information aboutthe peaks found. The results may be used as input for combinatorialroutines, such as sequential assignment procedures, in place of peak lists.Two examples are presented, in which (i) HCCH-COSY and -TOCSY spectra arescanned for side-chain spin systems; and (ii) backbone spin systems aredetected in a set of spectra comprising HNCA, HN(CO)CA, HNCO, HN(CA)CO,CBCANH and CBCA(CO)NH. Kluwer Academic Publishers, 1997 Multidimensional NMR spectroscopy nationallicence Automated assignment nationallicence Protein NMR nationallicence Pattern recognition nationallicence Croft David EMBL, Meyerhofstrasse 1, D-69117, Heidelberg, Germany aut Kemmink Johan EMBL, Meyerhofstrasse 1, D-69117, Heidelberg, Germany aut Neidig Klaus-Peter Bruker Analytik GmbH, Silberstreifen, D-76287, Rheinstetten, Germany aut Oschkinat Hartmut EMBL, Meyerhofstrasse 1, D-69117, Heidelberg, Germany aut Journal of Biomolecular NMR Kluwer Academic Publishers 10/3(1997-10-01), 207-219 0925-2738 10:3<207 1997 10 10858 https://doi.org/10.1023/A:1018329420659 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1023/A:1018329420659 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Croft David EMBL, Meyerhofstrasse 1, D-69117, Heidelberg, Germany aut NATIONALLICENCE 700 1- Kemmink Johan EMBL, Meyerhofstrasse 1, D-69117, Heidelberg, Germany aut NATIONALLICENCE 700 1- Neidig Klaus-Peter Bruker Analytik GmbH, Silberstreifen, D-76287, Rheinstetten, Germany aut NATIONALLICENCE 700 1- Oschkinat Hartmut EMBL, Meyerhofstrasse 1, D-69117, Heidelberg, Germany aut NATIONALLICENCE 773 0- Journal of Biomolecular NMR Kluwer Academic Publishers 10/3(1997-10-01), 207-219 0925-2738 10:3<207 1997 10 10858 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer