Incorporating triple resonance experiment data into NVR for NMR protein structure-based assignments

In NVR which is an NMR protein structure based assignment program, only N¹⁵ labeled data has been used until now due to the cost of acquiring C¹³ labeled data. Besides, in score function of NVR program, manually set parameters have been used for different proteins while calculating assignment probability of atoms. Nowadays, triple resonance experiments are standardized and obtaining C¹³ labeled data is getting easier. In this work, we incorporated C¹³ labeled data into NVR program. At the same time, by using new statistical values obtained from a larger protein database, we have prevented using different coefficients for different proteins. We have carried out the assignments for ubiquitin with and without C¹³ labeled data by using NVR-BIP which applies binary integer programming to solve the assignment problem. As a result, we have observed that the new results obtained with the new score function by using C¹³ labeled data have been improved.