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Subject:

Re: stereospecific assignments

From:

Aswani Kumar Kancherla <[log in to unmask]>

Reply-To:

CcpNmr software mailing list <[log in to unmask]>

Date:

Mon, 27 Oct 2014 20:29:26 +0530

Content-Type:

text/plain

Parts/Attachments:

Parts/Attachments

text/plain (143 lines)

Hello Dr. Wayne,

thanks for the reply. However, I have another question to ask.

I am trying to use format converter to export chemical shift information to
NMR-STAR format. However, I get the following error message in a pop-up.

"Could not set up export menu for project: no
'project.currentNmrEntryStore.sortedEntries()' information available". What does
this mean?

Many thanks for your time.

with warm regards,
Aswani


> Hello,
>
> You can definitely rename the top-level ccpnmr directory, I do that all the time
> (I have N versions on my computer, so I do this all the time).  (It might not be
> on your PATH any more, but likely that would be what you wanted.)
>
> On the doc front, I think that help page never existed (nor for most of the
> Format Converter dialogs).  So likely that button should just be grayed out.
>
> Wayne
>
> On 27 Oct 2014, at 13:45, Aswani Kumar Kancherla wrote:
>
>> Hello Dr. Wayne,
>>
>> many thanks for the prompt reply.
>>
>> I figured out that I could also go to "MainMenu:: Resonances" and then
>> re-assign
>> the Hba and Hbb to appropriate stereospecific assignments.
>>
>> As I have mentioned in my previous mail, I am not able to access some of the
>> help pages. Where could be the problem? Also, kindly clarify if what I did was
>> right for updating the analysis version i.e. I renamed the "ccpnmr" directory
>> containing the old version to "ccpnmr_x.y" and uncompressed the downloaded
>> file
>> to "ccpnmr".
>>
>> with regards,
>> Aswani
>>
>>
>>> Hello,
>>>
>>> You can stereospecifically assign a peak (dimension) by clicking on the peak
>>> in
>>> the peak table and clicking on the Assign button (or clicking on a peak in a
>>> spectrum display window and hit the 'a' key).  Then (in the Assignment:
>>> Assignment Panel dialog) click on the relevant Hba (or whatever) in the
>>> relevant
>>> dimension table at the left, then click the Re-assign **** button (****
>>> specific
>>> to what you are doing).  In that (the Molecule: Atom Browser dialog) you can
>>> click on Hb2 (or whatever), although you need to make sure that
>>> "stereospecific"
>>> is checked in the Options tab in order for this option to be shown.  That
>>> should
>>> do it.
>>>
>>> Wayne
>>>
>>> On 27 Oct 2014, at 07:28, Aswani Kumar wrote:
>>>
>>>> Hello Analysis Developers,
>>>>
>>>> I  am using Analysis Version 2.4 release 0 on Linux  SuSe11.4.
>>>>
>>>> I have assigned the H-beta methylene protons non-stereopspecifically as Hba
>>>> and Hbb. Now I have the information to assign them stereospecifically (
>>>> using
>>>> 3D-HNHB and HN(CO)HB). What is the best way to change the non-stereospecific
>>>> assignments to stereopsecific assignmets?
>>>>
>>>> I tried to set the status of prochiral protons using "Format Converter ->
>>>> Process ->  Check Stereo Status Prochiral". The following error came up
>>>> (traceback is attached at the end of the e-mail).
>>>>
>>>> I am also not able to access the help page for this pop-up window by
>>>> clicking
>>>> the question mark on the right bottom of the pop-up window. The designated
>>>> html file is not there at the appropriate location. The missing html  help
>>>> file is supposed to be at the location
>>>> "/home/nmrware/ccpnmr/ccpnmr2.4/python/ccpnmr/format/doc/ProchiralStatus.html"
>>>>
>>>> Many thanks in advance.
>>>>
>>>> with regards,
>>>> Aswani Kumar
>>>>
>>>>
>>>> PS: I have recently upgraded Analysis from Version 2.1 to 2.4. The way I did
>>>> this was: (1) I downloaded tar file for the precompiled binaries of latest
>>>> version. (2). Renamed  the old ccpnmr folder to ccpnmr_2.1 (3). untarred the
>>>> new file
>>>>
>>>>
>>>> traceback
>>>> =============================================================================================================================
>>>> Exception in Tkinter callback
>>>> Traceback (most recent call last):
>>>> File "/home/nmrware/ccpnmr/python2.6/lib/python2.6/lib-tk/Tkinter.py", line
>>>> 1410, in __call__
>>>>   return self.func(*args)
>>>> File
>>>> "/home/nmrware/ccpnmr/ccpnmr2.4/python/ccpnmr/format/gui/ProchiralStatusPopup.py",
>>>> line 424, in setStereo
>>>>   (stereoStatus,stereoStatusChanged,resChanged,resonances) =
>>>> self.chainResonancesDict[self.resParent][chain][i]
>>>> =============================================================================================================================
>>> --
>>> This message has been scanned for viruses and
>>> dangerous content by MailScanner, and is
>>> believed to be clean.
>>>
>>>
>>
>>
>> --
>> This message has been scanned for viruses and
>> dangerous content by MailScanner, and is
>> believed to be clean.
>
> --
> This message has been scanned for viruses and
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>



-- 
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