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001     276783
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024 7 _ |a 10.1007/s10858-024-00452-9
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024 7 _ |a 0925-2738
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037 _ _ |a DZNE-2025-00320
041 _ _ |a English
082 _ _ |a 570
100 1 _ |a Putko, Paulina
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245 _ _ |a Using temperature coefficients to support resonance assignment of intrinsically disordered proteins.
260 _ _ |a Dordrecht [u.a.]
|c 2025
|b Springer Science + Business Media B.V
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520 _ _ |a The resonance assignment of large intrinsically disordered proteins (IDPs) is difficult due to the low dispersion of chemical shifts (CSs). Luckily, CSs are often specific for certain residue types, which makes the task easier. Our recent work showed that the CS-based spin-system classification can be improved by applying a linear discriminant analysis (LDA). In this paper, we extend a set of classification parameters by adding temperature coefficients (TCs), i.e., rates of change of chemical shifts with temperature. As demonstrated previously by other groups, the TCs in IDPs depend on a residue type, although the relation is often too complex to be predicted theoretically. Thus, we propose an approach based on experimental data; CSs and TCs values of residues assigned using conventional methods serve as a training set for LDA, which then classifies the remaining resonances. The method is demonstrated on a large fragment (1-239) of highly disordered protein Tau. We noticed that adding TCs to sets of chemical shifts significantly improves the recognition efficiency. For example, it allows distinguishing between lysine and glutamic acid, as well as valine and isoleucine residues based on H N , N, C α and C ' data. Moreover, adding TCs to CSs of H N , N, C α , and C ' is more beneficial than adding C β CSs. Our program for LDA analysis is available at https://github.com/gugumatz/LDA-Temp-Coeff .
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650 _ 7 |a Intrinsically disordered proteins
|2 Other
650 _ 7 |a Tau protein
|2 Other
650 _ 7 |a Temperature coefficients
|2 Other
650 _ 7 |a Intrinsically Disordered Proteins
|2 NLM Chemicals
650 _ 2 |a Intrinsically Disordered Proteins: chemistry
|2 MeSH
650 _ 2 |a Nuclear Magnetic Resonance, Biomolecular: methods
|2 MeSH
650 _ 2 |a Temperature
|2 MeSH
650 _ 2 |a Discriminant Analysis
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700 1 _ |a Romero, Javier Agustin
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700 1 _ |a Pantoja, Christian F
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700 1 _ |a Zweckstetter, Markus
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700 1 _ |a Kazimierczuk, Krzysztof
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700 1 _ |a Zawadzka-Kazimierczuk, Anna
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773 _ _ |a 10.1007/s10858-024-00452-9
|g Vol. 79, no. 1, p. 59 - 65
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|t Journal of biomolecular NMR
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856 4 _ |y OpenAccess
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910 1 _ |a Deutsches Zentrum für Neurodegenerative Erkrankungen
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