Structure calculation filenotfound


I am currently working on structure calculations using 2D homonuclear NOESY spectra. I was able to setup Xplor_nih structure calculation and generate the for running the calculation. After typing ./ in the setup directory, I received the following in the terminal:

It appears that the file pass1.shifAssignments could not be generated. Please assist me in troubleshooting this issue.

Thank you so much for your help in advance!

Hi Andy,

Eliza will correct me if I’m out of date, but I believe that this is an issue with XPLOR-NIH, which is not set up for mere 2D NOESY data! I think it’s an easy fix, but they have been looking for some test data to try this with.

Best wishes,

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No problem, thank you for your response, Brian!


Hi Andy,

As Brian said the problem is that the older version of Xplor NIH (3.5) which CCPN V3 is compatible with does not support 2d data. New version of Xplor NIH (3.8) does support 2d, but due to other technical issues we are not yet streamlined with it (we are working on it). It is possible to run Xplor NIH 3.8 with V3 generated output and import the results back, it just requires more manual steps (for now). If you are interested please let me know! (

Kind regards,