Yep. I exported the resonances (I guess) from the shift list.
This is how my data looks: (formatted for in-house analysis - tab
delimited - 2nd column is the anonymous spin system number given by
analysis)
179.21379 94 co p
175.38525 94 co i
58.72085 94 ca i
62.60641 94 ca p
32.45886 94 cb p
70.59351 94 cb i
179.21379 95 co p
175.38525 95 co i
58.72085 95 ca i
62.60641 95 ca p
32.45886 95 cb p
70.59351 95 cb i
179.21379 96 co p
175.38525 96 co i
58.72085 96 ca i
62.60641 96 ca p
32.45886 96 cb p
70.59351 96 cb i
179.21379 98 co p
175.38525 98 co i
58.72085 98 ca i
62.60641 98 ca p
32.45886 98 cb p
70.59351 98 cb i
179.21379 99 co p
175.38525 99 co i
58.72085 99 ca i
62.60641 99 ca p
32.45886 99 cb p
70.59351 99 cb i
179.21379 100 co p
175.38525 100 co i
58.72085 100 ca i
62.60641 100 ca p
32.45886 100 cb p
70.59351 100 cb i
179.21379 102 co p
175.38525 102 co i
58.72085 102 ca i
62.60641 102 ca p
32.45886 102 cb p
70.59351 102 cb i
179.21379 103 co p
175.38525 103 co i
58.72085 103 ca i
62.60641 103 ca p
32.45886 103 cb p
70.59351 103 cb i
On 9 Jan 2006, at 11:16 pm, Tim Stevens wrote:
>> I recently exported all my resonance (complete list from 15N-HSQC and
>> triple resonance experiments). When I processed the data and grouped
>> them for each HSQC peak, I find 50% of them have been duplicated
>> exactly for all the experiments. Just the spin system number changes.
>> It is mostly an anonymous assignment (connections established for i
>> and i-1) except for about a tenth of the sequence. The duplications
>> range from exact duplication to many copies, but all with unique spin
>> system numbers
>
> How many of these extra resonances are orphaned (i.e. not connected
> to any
> peaks)?
>
>
>> When I initially started on this project, I initialised the HSQC
>> using the in-built macro. It selected a lot of peaks which I deleted
>> because they were not appropriate. I didn't delete the resonance.
>
> For info, the macro selects all the peaks you have picked because
> it has
> no idea which ones are appropriate.
>
> If you delete initialised HQSC peaks the resonances will be orphaned.
> These can be easily cleaned up in the Resonance Browser.
>
>
>> Could this cause analysis to link the resonance to appropriate and
>> corresponding experiments and causing it to appear like duplications?
>> WHy does these automatic connections occur, if I am right?
>
> I don't understand which connections you are referring to.
>
> The only connections that commonly link experiments to resonances are
> those that go via an assigned peak, so this would not occur if your
> extra
> resonances are orphans.
>
> However, if you obtain resonances from a shift list then this will
> contain
> all resonances that have even been associated with any of the
> experiments
> (via peaks) under that shift list. This includes orphaned
> resonances that
> you are no longer using.
>
> Analysis does not automatically delete orphaned resonances because it
> doesn't know whether you intend to use them again.
>
> T.
>
> ----------------------------------------------------------------------
> ---------
> Dr Tim Stevens Email: [log in to unmask]
> Department of Biochemistry [log in to unmask]
> University of Cambridge Phone: +44 1223 766022 (office)
> 80 Tennis Court Road +44 7816 338275 (mobile)
> Old Addenbrooke's Site +44 1223 364613 (home)
> Cambridge CB2 1GA WWWeb: http://www.bio.cam.ac.uk/~tjs23
> United Kingdom http://www.pantonia.co.uk
> ----------------------------------------------------------------------
> ---------
> ------ +NH3CH(CH(CH3)OH)C(O)NHCH(CH(CH3)CH2CH3)C(O)NHCH(CH2CH2SCH3)
> CO2- -------
> ----------------------------------------------------------------------
> ---------
|