Using TALOS to generate dihedral angle constraints for protein structure determination with DYANA

1. Start with an XEASY/DYANA format chemical shift (.prot) file that contains the most complete assignments available for all N, C, CA, CB and HA shifts. Make sure that ¹³C shifts are not aliased. To unalias CA shifts in a .prot file, use the perl script prot_unfold. [usage: prot_unfold sequence_file aliased_prot_file > unaliased_prot_file].
2. Use the bmrblist command in CYANA to generate a chemical shift list in the BioMagResBank NMR-Star format. Add the command bmrblist name to any shell script used for CYANA calcs to generate the file name.bmrb automatically. Alternatively, you can do this interactively by starting CYANA from a shell (cyana), read the library file by typing cyanalib at the CYANA prompt, read the sequence and chemical shift files (read seq name; read prot name), then generate the bmrb-format file (bmrblist name).
3. Convert the new shift list to the input format for TALOS using the Tcl script bmrb2talos. [usage: bmrb2talos infile outfile].
4. Run TALOS (talos.tcl -in outfile). Read the online documentation for a detailed five-step set of instructions.
5. Inspect and modify the TALOS predictions with the rama.tcl GUI interface (step 5 from the TALOS instructions) save the edited predictions to a file.
6. Convert phi/psi predictions classified as 'good' into CYANA torsion angle constraints with the talos2aco perl script. [usage: talos2aco talos_filename > dyana_aco_filename].