Script to compute residue-specific protein (dis)order from NMR chemical shifts
python command-line application
usage: python_exe chezod1_0.py bmrid [-p] > logfile &
python must be version 2 requires: numpy, scipy, pylab and pyqt
Arguments for chezod: bmrid specifies id for either (i) published BMRB id or (ii) a local provided NMR-STAR file id (version 2.1). (i) The data will be downloaded automatically from the corresponding ftp site for the specified bmrid. (ii) An NMR-STAR file (v2.1) must be placed in the running directory. The NMR-STAR file must contain chemical shifts (SCSs) and specify: “_Mol_residue_sequence", "assigned_chemical_shifts" and sample_conditions loop
Output files: Output text files are generated with SCSs, “shiftsbmrid.txt”, and Z-scores “zscoresbmrid.txt”. Z-score output has the following columns: residue name, residue number, and Z-score shift file has: residue number, residue type, atom type, assigned chemical shift, pentapeptide context, and SCS. A plot windwow opens with Z-score profile (change flag "-p" to "-n" to omit plot. In this case pylab and pyqt are not required).