Supplementary data frames, AlphaFold models, Normal Mode Analysis (NMA) Data, and NMA of Corresponding NMR Ensembles in the S2RCI, MD, and S2 Datasets for "Gradations in protein dynamics captured by experimental NMR are not well represented by AlphaFold2 models and other computational metrics"

Changes applied to V2

In addition to the supplementary dataframes and AlphaFold models from each dataset in V1, V2 includes the additional data outlined below.

The S2RCI and MD datasets include comprehensive analyses of AlphaFold2 models (both before and after truncation). These datasets feature:  

AlphaFold2 Models: Both original and truncated structures.  

WEBnma Modes: `modes.txt` files generated from WEBnma analysis, available for both non-truncated and truncated AF2 models.  

Root-Mean-Square-Fluctuations (RMSF): Profiles calculated before and after truncation of AF2 models.  

NMR Data: Normal Mode Analysis (NMA): Performed on corresponding NMR ensembles (see below).  

The NMR Data of NMA in these datasets includes:  

NMR ensembles  

Individual NMR models extracted from each ensemble  

STRIDE secondary structure calculations per-individual NMR models

RMSF profiles per-individual NMR models

For detailed information, please refer to the `Readme.txt` file within each corresponding folder.  

The S2 dataset includes all the features listed above, except for the NMR analysis.