BMRB import - aromatics missing

[Chris Waudby]

Hi,

I'm trying to import/simulate a 13C HSQC from the BMRB, entry 4562, but the aromatics are missing - any idea why? They're present in the deposition and correctly simulated by CCPN.

Thanks,

Chris

[Lee, Woonghee]

Chris, in the "ta" window, aromatic c hsqc is there. 

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

Assistant Professor & Data Science and Chemistry Certificate Program Director
Department of Chemistry
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

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From: nmr-s...@googlegroups.com <nmr-s...@googlegroups.com> on behalf of Chris Waudby <cwa...@gmail.com>
Sent: Wednesday, June 25, 2025 6:40:50 PM
To: NMR POKY/SPARKY USER GROUP <nmr-s...@googlegroups.com>
Subject: [NMR POKY/SPARKY] BMRB import - aromatics missing

 

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[Chris Waudby]

Thanks Woonghee - perhaps I’m being stupid but I’m not sure how to generate a simulated from here? And if I open up an existing spectrum, both transfer/simulate options generate no peaks (though the C HSQC works OK). I was trying to use ‘bs’ previously…

[Lee, Woonghee]

Oh, SIMPRAC (me) would be the way in that case. For aromatic, you will need recent versions. I have limited access to the computers so I cannot confirm but you can try.

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

Assistant Professor & Data Science and Chemistry Certificate Program Director
Department of Chemistry
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
1201 5th St. UCD CHEM-194
P.O. Box 173364 (USPS)
Denver, CO 80204, USA

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From: Chris Waudby <cwa...@gmail.com>
Sent: Thursday, June 26, 2025 2:28:56 AM
To: Lee, Woonghee <WOONGH...@UCDENVER.EDU>
Cc: NMR POKY/SPARKY USER GROUP <nmr-s...@googlegroups.com>
Subject: Re: [NMR POKY/SPARKY] BMRB import - aromatics missing