Supplementary Data for Heterophyllin B: Combining Isotropic and Anisotropic NMR for the Conformational Analysis of a Natural Occuring Cyclic Peptide

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.

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 temperature coefficents

Spectra used for RDC/RCSA measurement.