TY  - JOUR
AU  - Putko, Paulina
AU  - Romero, Javier Agustin
AU  - Pantoja, Christian F
AU  - Zweckstetter, Markus
AU  - Kazimierczuk, Krzysztof
AU  - Zawadzka-Kazimierczuk, Anna
TI  - Using temperature coefficients to support resonance assignment of intrinsically disordered proteins.
JO  - Journal of biomolecular NMR
VL  - 79
IS  - 1
SN  - 0925-2738
CY  - Dordrecht [u.a.]
PB  - Springer Science + Business Media B.V
M1  - DZNE-2025-00320
SP  - 59 - 65
PY  - 2025
AB  - 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 .
KW  - Intrinsically Disordered Proteins: chemistry
KW  - Nuclear Magnetic Resonance, Biomolecular: methods
KW  - Temperature
KW  - Discriminant Analysis
KW  - Intrinsically disordered proteins (Other)
KW  - Tau protein (Other)
KW  - Temperature coefficients (Other)
KW  - Intrinsically Disordered Proteins (NLM Chemicals)
LB  - PUB:(DE-HGF)16
C6  - pmid:39643821
DO  - DOI:10.1007/s10858-024-00452-9
UR  - https://pub.dzne.de/record/276783
ER  -