Hi Simon,
I don't know if you know this - but the 'Peak Separator' program in Analysis already does what the FuDA program intends to (and you don't even need to leave CCPN!).
I'm also working on a more powerful version of the Peak Separator that I hope to release in the coming weeks / days.
Dan
On 25 Nov 2010, at 09:50, S.P. Skinner wrote:
> Dear Rasmus
>
> We have one peptide wherein the proline adopts three conformations, thereby giving three resonances of differing intensities. We wish to use the FUDA program to perform linewidth analysis and therefore require a sparky formatted peak list. We wanted to assign each proline resonance corresponding to each conformation in order that three separate peak lists could be exported for this analysis. But using three different chains did not prove effective.
>
> Regards
>
> Simon
>
> On 11/24/2010 03:19 PM, Rasmus Fogh wrote:
>> Dear Simon,
>>
>> Not sure I understand this. You have three different peptides in your sample? Do you also have three different chains in your MolSystem (you should)? Are you assigning the different peaks to different chains? Do all the peptides have a Pro-4? Why are you trying to assign a new resonance to something that is already assigned elsewhere, instead of assigning the peak to the same pre-existing resonance?
>>
>> Some more details might help,
>>
>> Rasmus
>>
>> ---------------------------------------------------------------------------
>> Dr. Rasmus H. Fogh Email: [log in to unmask]
>> Dept. of Biochemistry, University of Cambridge,
>> 80 Tennis Court Road, Cambridge CB2 1GA, UK. FAX (01223)766002
>>
>> On Tue, 23 Nov 2010, S.P. Skinner wrote:
>>
>>> Hi All
>>>
>>> I am using a 1H-13C HSQC spectrum of three separate molecules all in one. I am attempting to assign more than one peak to a C-H resonance. When I attempt to assign a resonance in a sister list of a spectrum, that has already been assigned previously in another list, the message: Redundant resonance: There are more resonances (3) than atoms set for 4Pro HD3/HD2. The reason for multiple assignment is that the three different peptides have different intensities and therefore require their own assignment.
>>>
>>> Any suggestions on how to circumvent this problem?
>>>
>>> Kind Regards
>>>
>>> Simon Skinner
>>>
>>> --
>>> Simon P Skinner
>>> Protein Chemistry Group
>>> Leiden Institute of Chemistry, Universiteit Leiden
>>> Phone: +31 71 527 6089 / Fax: +31 71 527 4349
>>> E-mail : [log in to unmask]
>>>
>
> --
> Simon P Skinner
> Protein Chemistry Group
> Leiden Institute of Chemistry, Universiteit Leiden
> Phone: +31 71 527 6089 / Fax: +31 71 527 4349
> E-mail : [log in to unmask]
Daniel O'Donovan
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