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Dear Developers,
Could you please clarify on this? is there a way to propagate the
assignments as it should be?
Best,
Murali.
Begin forwarded message:
> From: Murali Vadivelu <[log in to unmask]>
> Date: 15 February 2006 11:46:12 am GMT
> To: CcpNmr software mailing list <[log in to unmask]>
> Cc: Brian Smith <[log in to unmask]>
> Subject: Bug report: Propagation of assignment
>
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> Description of the problem:
> I have a set of triple resonance experiments and a 15N-HSQC. I
> initially picked the peaks from all the spectra anonymously. Given
> the set of typical triple resonance spectra, I was able to connect
> the peaks from the same residue and its preceding residue to their
> corresponding amide peak (NH) in the 15N-HSQC, i.e., establish i
> and i-1 connectivity of the anonymously numbered spin systems.
> Eg., HNCA: {5}N[10],{5}N[11],{5}CA[200] (added to the spin system
> using 'R:' menu); {5}N[10],{5}N[11],{6}CA[203] (added to the
> sequential spin system using 'R:' menu)
> HNcoCA: {5}N[10],{5}N[11],{6}CA[203]
> Please see below, 'steps to reproduce.'
>
> Version-Release number of selected component:
> 1.0.9 (may have been present in 1.0.8)
>
> How reproducible:
> Always
>
> Steps to Reproduce:
> 1. Assign a set of spectra as described above in the 'description
> of the problem.'
> 2. Now assign residue specific information and convert the
> annonymous spin system created in the previous step, eg., {5}N and
> {5}H to a (named and numbered) residue in the sequence of your
> molecule, say, MS1.
>
> Actual Results: T
> In the example above, spin system {5} and its corresponding intra-
> residual CA, {5}CA, gets the residue specific assignment (name and
> number) from MS1, eg., {5}CA becomes 4TyrCA (an atom of, say,
> residue i). However, despite the presence of inter-residual
> connectivity (say, i-1) information from the above steps, anonymous
> spin system {6}CA remains anonymous.
>
> Expected Results:
> You expect the inter-residual peak to get the corresponding
> assignment automatically. However, it does not. Exceptions are
> spectra like HNCA which have both i and i-1 information, where it
> seems to work fine. It remains anonymous in spectra that give only
> i-1 information like HNcoCA, HNCO.
>
> Additional info:
> NA
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