Random coil chemical shift prediction

[Zainab Amin]

Hi team,

I wanted to predict the random coil chemical shift values of a protein based on its amino acid sequence. Is there a tool in poky that I can use?

Thanks

[Lee, Woonghee]

Hi,

 

Please check

 

POKY Notepad -> File -> POKY Scripts -> Find Additional…

 

Then type “secondary” in there and choose plot_secondary ….

 

You can find random coil chemical shifts from Wishart’s 1995 paper.

It does a secondary shift plot as well.

 

Other chemical shift prediction tool you can use is “CS” UCBShift, “E1” SHIFTX2.

 

Best,

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 5^th St. UCD CHEM-194

P.O. Box 173364 (USPS)

Denver, CO 80204, USA

 

 

From: 'Zainab Amin' via NMR POKY/SPARKY USER GROUP <nmr-s...@googlegroups.com>
Date: Wednesday, October 8, 2025 at 2:15 AM
To: NMR POKY/SPARKY USER GROUP <nmr-s...@googlegroups.com>
Subject: [NMR POKY/SPARKY] Random coil chemical shift prediction

[External Email - Use Caution]

Hi team,

 

I wanted to predict the random coil chemical shift values of a protein based on its amino acid sequence. Is there a tool in poky that I can use?

 

Thanks

--
You received this message because you are subscribed to the Google Groups "NMR POKY/SPARKY USER GROUP" group.
To unsubscribe from this group and stop receiving emails from it, send an email to nmr-sparky+...@googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/nmr-sparky/bc51de63-4ae6-4ecc-9803-1c19916c8738n%40googlegroups.com.