This repository contains programs to validate chemical shift assignments (AVS) and predict chemical shifts to assist in assigning peaks (APS) by calculating RMSD values between the experimental chemical shift values, and predicted chemical shift values from SPARTA+ or BMRB average chemical shfit values. The programs are designed to directly use SPARTA and SPARKY files, or NMRSTAR V2 and V3 files from BMRB (no modifications needed). To use APS, the peaklists must be in a particular format. This format can be generated by using the built in 'File Generator' for sections of your protein, or AVS for the entire protein.
AVS will also convert SPARKY files to NMRSTAR 3.1 format, check the various peaklist files are labeled properly (and inform user what the labeling issue is and from which spectrum), compare peak variations between different spectrum (and inform users if variation is above a user defined threshold), and compare assigned peak values to BMRB average chemical shifts https://bmrb.io/ref_info/csstats.php?set=full&restype=aa&output=html. The output can be directly input into TALOS+, BMRB Conversion Tools, and AVS.
Additionally, SPARKY converter may check assignment percentage completion. A backbone, alpha+beta, gamma, episilon, ILVTA methyls, and all atoms (using heavy atoms) calculator is built in, but a 'Custom Percentage' calculator is built in where the user may search the percentage of completion for any atom and amino acid.