Published January 20, 2025
| Version v2
Dataset
Open
Supplementary Data for Heterophyllin B: Combining Isotropic and Anisotropic NMR for the Conformational Analysis of a Natural Occuring Cyclic Peptide
Authors/Creators
-
1.
Leibniz-Forschungsinstitut für Molekulare Pharmakologie
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2.
Technische Universität Berlin
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3.
Second Hospital of Shandong University
- 4. School of Pharmaceutical Science, South-Central University for Nationalities, 430074 Wuhan, China
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5.
State Key Laboratory of Applied Organic Chemistry
Description
Additional data for the research paper titled:
"Heterophyllin B: Combining Isotropic and Anisotropic NMR for the Conformational Analysis of a Natural Occuring Cyclic Peptide"
Output data from Computational Methods:
- CREST input and output files for all possible proline cis/trans isomers starting strucutres, plus constraint simulation for some isomers to obtain better starting structures
- CENSO output file for the cis-trans-trans proline isomer.
- ORCA output files for GIAO-DFT calculation of CENSO determined ensemble (13 conformers).
NMR raw spectra from TopSpin.
- Spectra used for the assignment
- Spectra useed for amide proton temperature coefficents
- Spectra used for RDC/RCSA measurement.
Files
CENSO_output_input.zip
Files
(20.5 GB)
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