Vasco rereferencing seems to be wrong for Cali and N

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What steps will reproduce the problem?
1. load validation report
2. load 'assignments' table
3. load Vasco rereferencing information

What is the expected output? What do you see instead?
Cali and N atoms have not been referenced correctly.
Vasco only used one of the two str files in the BMRB.

Please use labels and text to provide additional information.

Original issue reported on code.google.com by WGTouw on 11 Jul 2011 at 10:13

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As a temporary work around, consider limiting your work to monomeric 
biomolecules.

Original comment by jurge...@gmail.com on 12 Jul 2011 at 3:18

• Changed state: Accepted

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So do you mean it reads only the first of the chemical shift lists in the BMRB 
file? Or are there two BMRB files that are relevant?

Original comment by wfvran...@gmail.com on 20 Jul 2011 at 10:44

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Wouter means the two saveframe sections instead of files.

Original comment by jurge...@gmail.com on 8 Aug 2011 at 8:38

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OK... I just checked and the code is set up to check all shift lists that come 
from the NMR-STAR file. So are there two shift lists in the NMR-STAR file but 
only one in the CCPN project?

For reference: if this is the problem it's definitely fixed in my latest code, 
but it might be an issue with older code. 

Original comment by wfvran...@gmail.com on 9 Aug 2011 at 1:47

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Original comment by jurge...@gmail.com on 6 Sep 2011 at 10:55

• Added labels: Priority-Medium

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Today I'm using on production for NRG-CING:
........ Found 'ccpn'          7056       /home/i/workspace/ccpn
So revision 7056 from the stable branche.

So to be clear: NMR-STAR, CCPN and CING all have 2 CS lists.
Looking at the first list that didn't have the Vasco corrections:
http://nmr.cmbi.ru.nl/NRG-CING/data/k6/2k6q/2k6q.cing/2k6q/HTML/Molecule/atoms.h
tml
it still doesn't have corrections.

The log shows a lot of CING parsing problems of the VASCO files in:
http://nmr.cmbi.ru.nl/NRG-CING/data/k6/2k6q/2k6q.cing/Logs/2k6q_2012-03-29_14-23
-43.txt
such as:
DEBUG: Skipping DSSP line for Vasco with empty seqCode string: 121        !*    
         0   0    0      0, 0.0     0, 0.0     0, 0.0     0, 0.0   0.000 360.0 
360.0 360.0 360.0    0.0    0.0    0.0

This doesn't look like a real log line to me. 
Wim, can you confirm and tell me perhaps what's going on?

Original comment by jurge...@gmail.com on 29 Mar 2012 at 2:12

• Changed state: Started

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Not sure if I got back to you on this yet, and can't get the .txt file output, 
but this is likely a DSSP issue... .

Original comment by wfvran...@gmail.com on 9 Jul 2012 at 10:30