Need help with data processing

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Ashish Kawale

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Jul 26, 2018, 12:44:42 PM7/26/18
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Dear all,

I am trying to process a triple resonance HNCACB experiment recorded using NUS on a Bruker spectrometer by MDDNMR. Unfortunately, because of topspin/computer crash the experiment did not complete. Nevertheless it recorded almost 95% of planned NUS points (713 out of 752). Now, when I am trying to process this data with qMDD I get following error: 

mddnmr4pipeN 1 2 3 4 5 failed
Error ReadNlsTable: value in NUS_POINTS+NUS_TABLE_OFFSET is out of range 000 < 752 <= 713

I tried to change following parameters which did not help.
  1.  in proc.sh --> setenv NUS_POINTS           752                   (replaced by 712)
  2. in proc.sh  --> setenv NI                          '713 1 1 '           (replaced by 752 1 1)     and 
              in nls.in     -->          NI                       713 1 1             (replaced by 752 1 1)

but the parameters get reloaded again giving me the same error message. I was wondering if any one of you have encountered a similar issue and if there is a way to get around this error.  I would be glad to share more information if needed. 
 
Thank you very much in advance. 

With best regards,
Ashish Kawale

Krzysztof Kazimierczuk

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Jul 27, 2018, 2:58:46 AM7/27/18
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Hi,

I might be wrong, but I think, that you should use both NI and NUS_POINTS equal to 712... the setenv NI in proc.sh overwrites the one from nls.in so it is enough to change there.

If this does not help, please share the dataset with me - I will gladly help.

Regards,
Krzysztof Kazimierczuk
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Pozdrawiam,
Krzysztof Kazimierczuk<br />


Krzysztof Kazimierczuk, PhD
Laboratory of Intermolecular Interactions
University of Warsaw
Zwirki i Wigury 101, 02-089 Warsaw
tel. +48 22 8220211 ext. 421
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