10.18710/ETWNCUNesterenko, AlexeyAlexeyNesterenko0000-0003-1592-257XUniversity of BergenAlsaker, Nicolai EtwinNicolai EtwinAlsaker0009-0000-5544-4715University of BergenMiettinen, MarkusMarkusMiettinen0000-0002-3999-4722University of BergenReplication data for: Solid-state-NMR validation of OPLS4 - Structure of PC-lipid bilayers and its modulation by dehydrationDataverseNO2024ChemistryMedicine, Health and Life SciencesNuclear Magnetic Resonance, BiomolecularDehydrationPhospholipidsPhosphatidylcholinesNesterenko, AlexeyAlexeyNesterenkoUniversity of BergenUniversity of BergenUniversity of Bergen2024-05-012024-05-062025-01-07NMR spectra10.1021/acs.jpcb.4c04719619157465760102061917746427252448760631790596166248531500580412614323591272443819538407556468862362313440397654621935174786290099483147624484038750055755681235760748385054248812662532223707444957416859784159118645147251061259855190567424299606097text/plainchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxapplication/zipchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxapplication/zipchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxapplication/zipchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxapplication/zipchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxchemical/x-jcamp-dxapplication/zip2.0CC0 1.0<p>The dataset contains solid-state Nuclear Magnetic Resonance (NMR) recordings at 500 MHz from ~25 mg samples of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) in lamellar phase prepared at different hydration states (from 10 mass % to 50 mass %).</p>
<p>For every sample we put R-type proton-detected local field (R-PDLF) recoupling experiments recorded with magic angle spinning (MAS) at 5 kHz. This type of experiment allows us to extract the absolute values of order parameters of every C-H bond. We also put 31P spectrum at both 0Hz and 5kHz spinning to verify the lipid phase state. Most of samples contains also recordings of 13C spectra recorded with high repetition number.</p>
<p>Methodology is described in ReadMe in details.</p>TopSpin, 3.6.3The Research Council of Norway335772Trond Mohn FoundationBFS2017TMT01The Research Council of Norway226244/F50