Provides reference correction for protein NMR spectra. Bayesian Model Optimized Reference Correction (BaMORC) is utilizing Bayesian probabilistic framework to perform protein NMR referencing correction, currently for alpha and beta carbon-13 chemical shifts, without any resonance assignment and/or three-dimensional protein structure. For more detailed explanation, please refer to the paper "Automatic 13C Chemical Shift Reference Correction for Unassigned Protein NMR Spectra" < https://rdcu.be/4ly5> (Journal of Biomolecular NMR, Aug 2018)"
The BaMORC package is designed to facilitate protein NMR research with an easy-to-use tool that detects and corrects 13C referencing errors before and after the protein resonance assignment step.
Functions for calculating referencing correction value for assigned and unassigned carbon protein NMR spectra:
Functions for data processing:
read_raw_file(), processing user-provided data file.
read_nmrstar_file(), automatically process BMRB Star 2.0 and 3.0 files.
read_db_file(), automatically fetch BMRB data and output appropriate format via BMRB entry ID number.
JPred secondary structure estimation wrapper:
CLI functions for using shell.
The latest stable version can be installed from CRAN:
The latest development version can be installed from github:
To use unassigned protein NMR reference correction method, SSC (Variance informed DBSCAN for protein NMR spin system clustering.) docker image is required and user need to install docker and SSC docker image
Install Docker from here.
Install SSC docker image after docker is installed by running following code:
docker pull moseleybioinformaticslab/ssc .
For detailed usage tutorial please refer to Quick Start
To use "BaMORC CLI", you need to find the CLI run-script. Open terminal and type the following code:
You will see the R script location print out in the terminal as shown in following image.
And to test the R CLI script using the following pattern.
> <path to the R ClI scirpt>/bamorc.R -h
In my example code, it should be like:
> /Users/bill/Library/R/3.5/library/BaMORC/exec/bamorc.R -h
For detailed documation please refere to CLI guide