Specifically, the inability of DFT to fully account for dynamic averaging, relativistic effects, and electron correlation can lead to small discrepancies between predicted and experimentally observed chemical shifts . This deviation typically ranges from 3 ppm to 10 ppm for the shifts of fluorinated compounds. Models trained with DFT shifts as output will therefore be less accurate than DFT itself. In our study, the MAE of our best performing model (GBR) was 3.5 ppm when using the DFT calculated shifts as ground truth. Therefore, its overall MAE from experimentally calculated shifts would likely range from 4.5 to 13.5 ppm.