Supplementary Dataset: DFT Calculations for Spin-Spin Coupling of Amino Acids

Supplementary Dataset. Input and output (log) files for all calculations done including ORCA, TURBOMOLE, ReSpect, Simpson, CREST, CENSO Pyhton scripts and Jupyter Notebooks used for the analysis of the raw data. Coord-Files and XYZ-files of DFT optimized (PW6B95/def2-TZVP/SMD(Water)) structures of 20 standard amino acids (L) and their mirrored structure (enantiomer (D)). XLSX-file containing all SSCC calculated in TURBOMOLE using different Methods. XLSX-file containing all chemical shielding tensors using TURBOMOLE ORCA input and output for SSCC calculation at BP/TZVP/CPCM(water) level of theory using the structures published in (https://doi.org/10.1038/s41467-024-49966-8) Data for Conformational Sampling Data for Chapter SI 7: Python mirror script with 14 decimal places, higher accuracy D-amino acids strucutres and J-Couplings of D-Ser with higher accuracy strucutre