4-Dimensional Shift Prediction: averaged Over Time


Protein chemical shift prediction in 4-dimensions, with molecular flexibility as the 4th dimension.


4DSPOT is a program for protein chemical shift prediction, based on molecular descriptors created from empirical data, which works in 4 dimensions, with he 4th dimension molecular flexibility, predicted by means of NMR ensemble data and/or AMBER molecular dynamics. Mathematically, the prediction method is based on principal component regression and random forests and utilizes a database of 40 protein structures. When compared to the corresponding non-dynamic (3D) model, the 4th dimension improved prediction by 6-7%.


NMRbox Version Software Version
1.0.0 1.21,
2.0.0 1.21,
3.0.0 1.21,


  • Chemical Shift Prediction
  • Molecular Dynamics


Predicting NMR Parameters from the Molecular Structure
Lehtivarjo Juuso,
. 2014; ():