...possibly not a feature either:
I did recently create a molecular system containing a cyclic peptide
(with the N- and C-terminus connected by a peptide bond).
When I enter the peptide sequence in the form ACDEFGH... and tick the
box for "cyclic peptide", the resulting chain is starting with amino
acid 2, i.e. I get the sequence A2-C3-D4-E5... instead of A1-C2-D3-E4...
Is that behaviour intended by analysis?
It's not a problem, as it can easily be corrected by setting the "chain
starts with amino acid number" to 0. But it would be nice if it either
came out correct without having to do that, or if there was a note in
the manual/tutorial/help pages that one has to set the starting number
to zero for cyclic proteins - so that people don't have to do the chain
creation twice, because the first time didn't give the intended result. :)
Cheers,
Horst Joachim Schirra
----------------------------------------------------------------
/ Dr. sc. nat. Horst Joachim Schirra Phone: (+61)7/3346-2021 /
/ Queensland Smart State Fellow Fax: (+61)7/3346-2101 /
/ Institute for Molecular Bioscience /
/ University of Queensland email: [log in to unmask] /
/ Brisbane QLD 4072, Australia http://www.uq.edu.au/~uqhschir /
----------------------------------------------------------------
Hi Wayne,
>But anyway, on the real point at hand, it sounds like indeed we ought to
>have functionality to remove points from a condition series. (I think
>it's grayed out now in this specific case but it should be possible to
>allow it. I'll discuss with Tim.)
This would be great and exactly what would be needed to import Bruker
relaxation data directly into Analysis.
As it turns out deleting the peaks for the blank planes only worked in about
70% of cases, for some I still get the zero points included in the graph
(see fig) but if I click "remove point" to remove the zeros I get
>>> Exception in Tkinter callback
Traceback (most recent call last):
File "/usr/lib64/python2.4/lib-tk/Tkinter.py", line 1345, in __call__
return self.func(*args)
File
"/data/prog/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/EditFitGraphPopup.py",
line 306, in removePoint
self.object.delete()
File
"/data/prog/ccpnmr/temporaryReleaseDir/ccpnmr/ccpnmr1.0/python/memops/api/Implementation.py",
line 294, in delete
ApiError: ccp.nmr.Nmr.Peak.delete:called on deleted object:
It seems I am also still having a bit of trouble with this pseudo3d data
collected with the time series in the second dimension. The copy peak
assignments gives me errors like
>>> Exception in Tkinter callback
Traceback (most recent call last):
File "/usr/lib64/python2.4/lib-tk/Tkinter.py", line 1345, in __call__
return self.func(*args)
File "/usr/lib64/python2.4/lib-tk/Tkinter.py", line 456, in callit
func(*args)
File
"/data/prog/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/CopyPeakAssignmentsPopup.py",
line 458, in update
dimMapping = self.getDimMapping()
File
"/data/prog/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/CopyPeakAssignmentsPopup.py",
line 299, in getDimMapping
mapping2 = getDataDimAxisMapping(self.targetPeakList.dataSource, window)
File "/data/prog/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/WindowBasic.py",
line 1485, in getDataDimAxisMapping
if dataDim.findFirstDataDimRef().expDimRef.isotopeCodes == isotopes:
AttributeError: 'SampledDataDim' object has no attribute 'findFirstDataDimRef'
and if I try and copy from assignments from a HSQC onto the HSQC plane of
the series then I get a "No Peaks in source table" pop up.
Also using "propogate assignments" works on some peaks but on others it
cannot propogate the assignment of the Nitrogen resoanance and when I try
and assign it manually I get the error
>>> Exception in Tkinter callback
Traceback (most recent call last):
File "/usr/lib64/python2.4/lib-tk/Tkinter.py", line 1345, in __call__
return self.func(*args)
File
"/data/prog/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/EditAssignmentPopup.py",
line 157, in <lambda>
command=lambda n=i:self.newResonance(n),
File
"/data/prog/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/EditAssignmentPopup.py",
line 268, in newResonance
resonance = newResonance(project,
isotopeCode=self.peakDim.dataDimRef.expDimRef.isotopeCodes[0])
AttributeError: 'NoneType' object has no attribute 'expDimRef'
For 70% of the peaks tho, the rate analysis using the pseudo3d with the time
series in the 2nd dimension works perfectly!
Cheers
Ben
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