triple resonance test with sin system file

[gary thompson]

Hi 

I am trying to run I-Pine with a spin-system-file

# Index H(i)   N(i)     CA(i)   CB(i)   CA(i-1)  CB(i-1)  CO(i-1)
1       9.009  128.117  54.965  34.687  60.418   34.137   175.013
2       9.59   127.953  60.031  40.71   62.356   69.711   174.53
3       9.418  127.981  53.821  44.46   62.543   0.000    173.956
4       9.18   126.784  60.643  34.778  53.74    44.136   175.238
5       8.577  125.729  54.23   41.403  55.992   28.992   175.674
6       8.75   125.264  52.801  46.812  62.125   69.613   173.689
7       7.648  125.017  53.646  31.692  62.503   36.632   174.412
8       8.84   124.82   56.488  43.656  58.985   41.093   175.603

however if I don't upload a 2d hsqc I get

% Error: At least one reference spectra (HSQC or HNCO or HN(CO)CA) should be present in the peak lists

once I add an n-hsqc using the control file I get

% Error: At least one peak list including CA or CB is needed

I am using the command line python script...

is this correct and or am I doing something wrong 

regards

Gary

nb does the spin system file require a CO(i-1) column or is 

# Index H(i) N(i) CA(i) CB(i) CA(i-1) CB(i-1)

expected work as well

[Lee, Woonghee]

Gary,

 

I haven’t used the NMRFAM web server after the hacking by the online gambling site so I don’t know the current status. I only develop and improve the POKY-based web servers that only serve POKY users now. But from my memory, if you use spin system file, you have to keep the columns that you see in the example. You may also want to check if using the web form is fine with the file.

 

Best,

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

 

Assistant Professor

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

 

Shipping/Mailing Address:

Woonghee Lee

1201 5^th St. UCD CHEM-194

P.O. Box 173364 (USPS)

Denver, CO 80204, USA

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