calculate distance restraints using noesy data

Hello,

I am trying to calculate distance restraints using noesy data,but some errors occur(see blew). So what should I do to fix it?

Shang-xiang Ye

Hi,

I think you’ll need to double-click on your nnoesy spectrum in the sidebar to bring up the Spectrum Properties dialog and then go to the Dimensions tab.
Make sure that you have selected the Reference Experiment type and Reference Experiment Dimensions. I think Hn should be the proton dimension attached to the Nitrogen and H should be the NOESY dimension. So probably it’ll need to be something like this for you:

Vicky

Thank you very much for your help, I have solved my problem. :smiley:

shangxiang

Hi Vicky,

I am trying the same in assign 3.2.0 on Windows. I set the experiment and I still get the same message.
Here are my settings for the spectrum I am trying to run the macro on:


but I still get:

Any ideas why this is not working? Would the fact that I don’t have a standard chain defined (only NMRChains) matter (that is because this is something with nonstandard residues and I still did not manage create custom chains successfully)?
Thanks,
Józef

Hello,

The error you are getting is due to number of dimensions, this macro is set only for 3D experiments, it was old v2 code moved by Luca to v3 a while ago for this specific usage. It is still a bit of a problem with generating distance restraints from 2D experiments at the moment.

And yes, another issue is non-standard chain, as macro requires ChemComp.

Sorry about this, I hope we have this feature in not-so-distant future.
Eliza

No problem. Thank you for the explanation.
Best,
Józef