caa a22 4500 477135757 CHVBK 20180405111717.0 cr unu---uuuuu 170330e19970701xx s 000 0 eng 10.1023/A:1018340603528 doi (NATIONALLICENCE)springer-10.1023/A:1018340603528 Performance of a neural-network-based determination of amino acid class and secondary structure from 1H-15N NMR data [Elektronische Daten] [Kai Huang, Michael Andrec, Sarah Heald, Paul Blake, James Prestegard] A neural network which can determine both amino acid class andsecondary structure using NMR data from 15N-labeled proteinsis described. We have included nitrogen chemical shifts,3JHNHα coupling constants, α-protonchemical shifts, and side-chain proton chemical shifts as input to athree-layer feed-forward network. The network was trained with 456 spinsystems from several proteins containing various types of secondarystructure, and tested on human ubiquitin, which has no sequence homologywith any of the proteins in the training set. A very limited set of data,representative of those from a TOCSY-HSQC and HNHA experiment, was used.Nevertheless, in 60% of the spin systems the correct amino acid classwas among the top two choices given by the network, while in 96% ofthe spin systems the secondary structure was correctly identified. Theperformance of this network clearly shows the potential of the neuralnetwork algorithm in the automation of NMR spectral analysis. Kluwer Academic Publishers, 1997 15N-labeled proteins nationallicence Protein structure nationallicence Automated assignment nationallicence Huang Kai Department of Chemistry, Yale University, 06511, New Haven, CT, U.S.A aut Andrec Michael Department of Chemistry, Yale University, 06511, New Haven, CT, U.S.A aut Heald Sarah Pharmaceutical Division, Structural Chemistry, Bayer Corporation, 06516, West Haven, CT, U.S.A aut Blake Paul Pharmaceutical Division, Structural Chemistry, Bayer Corporation, 06516, West Haven, CT, U.S.A aut Prestegard James Department of Chemistry, Yale University, 06511, New Haven, CT, U.S.A aut Journal of Biomolecular NMR Kluwer Academic Publishers 10/1(1997-07-01), 45-52 0925-2738 10:1<45 1997 10 10858 https://doi.org/10.1023/A:1018340603528 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1023/A:1018340603528 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Huang Kai Department of Chemistry, Yale University, 06511, New Haven, CT, U.S.A aut NATIONALLICENCE 700 1- Andrec Michael Department of Chemistry, Yale University, 06511, New Haven, CT, U.S.A aut NATIONALLICENCE 700 1- Heald Sarah Pharmaceutical Division, Structural Chemistry, Bayer Corporation, 06516, West Haven, CT, U.S.A aut NATIONALLICENCE 700 1- Blake Paul Pharmaceutical Division, Structural Chemistry, Bayer Corporation, 06516, West Haven, CT, U.S.A aut NATIONALLICENCE 700 1- Prestegard James Department of Chemistry, Yale University, 06511, New Haven, CT, U.S.A aut NATIONALLICENCE 773 0- Journal of Biomolecular NMR Kluwer Academic Publishers 10/1(1997-07-01), 45-52 0925-2738 10:1<45 1997 10 10858 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer