The dissertation presented here stands in direct relationship to the topic of structure determination with NMR (nuclear magnetic resonance) parameters. In this work, the first general method for direct 3D-structure refinement using NMR magnetic shielding is introduced. This method is applicable for both solutions and solid states. The structure of a pseudotripeptide zinc complex in solution could be predicted, using the method. Furthermore, the proton positions of D-mannitol in the solid state were determined using crystal simulations, and the structure of a silk model was refined.