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

Supplementary Dataset. 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) Input/Output from SIMPSON Data for Conformational Sampling Python script to mirror conformers Input and Output for relativistic ReSpect calculations