Re: Can not generate NMRSTAR file in Poky

[Abhishek Bastiray]

Dear Prof. Lee,

I am trying to generate a NMRSTAR file for submission to CS-Rosetta server. I am running into following error:

• After clicking "no" for unused resonances, Poky gives option to save the NMRStar file, but then dialog with 'gap between your assignment" message comes up. After using stored sequence, it just shows the "sequence information is not satisfactory". No NMRSTAR file is saved.

I have attached the screen shots of both messages. I would greatly appreciate your guidance in fixing it.

Thank you.

Regards,

Abhishek

[Lee, Woonghee]

Hi,

Your stored sequence file ([your project file].proj.seq) does not cover gaps in your assignments. Meaning, let say, if your sequence numbers from assignments is between 1 and 130, and your sequence file is giving 1 to 110, your gap between 111 and 130 won't be covered by the sequence file. 

Please double check your assignments in the resonances tab or "tb", and see your .proj.seq file.

Woonghee Lee, I.E.I.P., M.S., Ph.D.

 

Assistant Professor & Data Science and Chemistry Certificate Program Director

Department of Chemistry

Center for Advanced Computational Molecular Science

University of Colorado Denver

1151 Arapahoe St. (Science Bldg.) Rm 4128A (office), Rm 4128 (dry lab), Rm 4133 (wet lab)

Denver, CO 80217-3364, USA

Office: +1-303-315-7672

woongh...@ucdenver.edu

 

https://poky.clas.ucdenver.edu

https://poky.clas.ucdenver.edu/wlee-group

https://clas.ucdenver.edu/chemistry/woonghee-lee

https://clas.ucdenver.edu/chemistry/data-science-and-chemistry-certificate

 

Shipping/Mailing Address:

Woonghee Lee

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P.O. Box 173364 (USPS)

Denver, CO 80204, USA

From: 'Abhishek Bastiray' via NMR POKY/SPARKY USER GROUP <nmr-s...@googlegroups.com>
Date: Monday, February 16, 2026 at 2:18 PM
To: NMR POKY/SPARKY USER GROUP <nmr-s...@googlegroups.com>
Subject: [NMR POKY/SPARKY] Re: Can not generate NMRSTAR file in Poky

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[Abhishek Bastiray]

Prof. Lee,

Thank you so much. I had a significant number of unused assignments. I can generate the NMRSTAR file now.

Regards,

Abhishek

On Mon, Feb 16, 2026 at 3:23 PM Lee, Woonghee <WOONGH...@ucdenver.edu> wrote:

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