I had two problems like this one recently:

• have protein (in solution) of known general structure
• resonance assignments are not known

or

• bound ligand strongly perturbs resonances

Are there algorithmic approaches to (re-)assign resonances in such situation?

Thanks!

I had two problems like this one recently:

• have protein (in solution) of known general structure
• resonance assignments are not known

or

• bound ligand strongly perturbs resonances

Are there algorithmic approaches to (re-)assign resonances in such situation?situation? Are there software packages that can help out?

Thanks!

I had two problems like this one recently:

• have protein (in solution) of known general structure
• resonance assignments are not known

or

• bound ligand strongly perturbs resonancesresonances which need re-assignment

Are there algorithmic approaches to (re-)assign resonances in such situation? Are there software packages that can help out?

Thanks!