Input from CcpNmr (exported data) (format example):
Spectrum Peak Shift F1 Shift F2 Shift F3 Assign. F1 Assign. F2
Assign. F3
Expt_6:ef_hsqc_fold 119 8.43126 125.46407 N/A {4}H[8] {4}N[9] None
Expt_7:ef_hncaco_sp 25 8.41496 125.54371 174.80740 {4}H[8] {4}N[9] {4}
C[410]
Expt_7:ef_hncaco_sp 24 8.41365 125.54371 174.29544 {4}H[8] {4}N[9]
{248}C[763]
Expt_7:ef_hncaco_sp 26 8.41496 125.54371 174.28338 {4}H[8] {4}N[9]
{164}C[409]
Expt_1:ef_hnca 64 8.41185 125.54547 60.61471 {4}H[8] {4}N[9] {164}CA
[408]
Expt_2:ef_hncoca 33 8.41202 125.53662 60.62092 {4}H[8] {4}N[9] {164}CA
[408]
Expt_4:ef_cbcaconh 79 8.41234 125.54371 60.61516 {4}H[8] {4}N[9] {164}
CA[408]
Expt_1:ef_hnca 63 8.41148 125.53255 54.30332 {4}H[8] {4}N[9] {247}CA
[761]
Expt_3:ef_hncacb 47 8.41103 125.54371 54.29401 {4}H[8] {4}N[9] {4}CA
[407]
Expt_3:ef_hncacb 46 8.41293 125.55048 31.00054 {4}H[8] {4}N[9] {4}CB
[406]
Expt_4:ef_cbcaconh 77 8.41244 125.55825 30.44299 {4}H[8] {4}N[9] {164}
CB[405]
Expt_8:ef_hnco 31 8.41496 125.54371 174.28064 {4}H[8] {4}N[9] {164}C
[409]
Expt_5:ef_hbhaconh 18 8.41210 125.56809 2.02121 {4}H[8] {4}N[9] {164}
HB*[706]
Expt_5:ef_hbhaconh 19 8.41409 125.93487 2.01942 {4}H[8] None {164}HB*
[706]
Expt_5:ef_hbhaconh 20 8.41184 125.56385 4.03477 {4}H[8] {4}N[9] {164}
HA[707]
Expt_5:ef_hbhaconh 21 8.41302 125.93487 4.03538 {4}H[8] None {164}HA
[707]
Expt_9:ef_tocsy3d 4 8.41638 125.41913 1.76597 {4}H[8] {4}N[9] {4}HB[710]
Expt_9:ef_tocsy3d 5 8.41649 125.41885 4.32663 {4}H[8] {4}N[9] {4}HA[709]
Expt_9:ef_tocsy3d 6 8.41641 125.39132 4.75473 {4}H[8] {4}N[9] {4}HA[708]
Expt_6:ef_hsqc_fold 119 8.43126 125.46407 N/A {4}H[8] {4}N[9] None
Expt_7:ef_hncaco_sp 25 8.41496 125.54371 174.80740 {4}H[8] {4}N[9] {4}
C[410]
Expt_7:ef_hncaco_sp 24 8.41365 125.54371 174.29544 {4}H[8] {4}N[9]
{248}C[763]
Expt_7:ef_hncaco_sp 26 8.41496 125.54371 174.28338 {4}H[8] {4}N[9]
{164}C[409]
Expt_1:ef_hnca 64 8.41185 125.54547 60.61471 {4}H[8] {4}N[9] {164}CA
[408]
Expt_2:ef_hncoca 33 8.41202 125.53662 60.62092 {4}H[8] {4}N[9] {164}CA
[408]
Expt_4:ef_cbcaconh 79 8.41234 125.54371 60.61516 {4}H[8] {4}N[9] {164}
CA[408]
Expt_1:ef_hnca 63 8.41148 125.53255 54.30332 {4}H[8] {4}N[9] {247}CA
[761]
Expt_3:ef_hncacb 47 8.41103 125.54371 54.29401 {4}H[8] {4}N[9] {4}CA
[407]
Expt_3:ef_hncacb 46 8.41293 125.55048 31.00054 {4}H[8] {4}N[9] {4}CB
[406]
Expt_4:ef_cbcaconh 77 8.41244 125.55825 30.44299 {4}H[8] {4}N[9] {164}
CB[405]
Expt_8:ef_hnco 31 8.41496 125.54371 174.28064 {4}H[8] {4}N[9] {164}C
[409]
Expt_5:ef_hbhaconh 18 8.41210 125.56809 2.02121 {4}H[8] {4}N[9] {164}
HB*[706]
Expt_5:ef_hbhaconh 20 8.41184 125.56385 4.03477 {4}H[8] {4}N[9] {164}
HA[707]
Expt_9:ef_tocsy3d 6 8.41641 125.39132 4.75473 {4}H[8] {4}N[9] {4}HA[708]
Expt_9:ef_tocsy3d 5 8.41649 125.41885 4.32663 {4}H[8] {4}N[9] {4}HA[709]
Expt_9:ef_tocsy3d 4 8.41638 125.41913 1.76597 {4}H[8] {4}N[9] {4}HB[710]
Expt_6:ef_hsqc_fold 120 7.90072 125.46073 N/A {5}H[10] {5}N[11] None
Expt_1:ef_hnca 65 7.87336 125.46366 51.23987 {5}H[10] {5}N[11] {165}CA
[412]
Expt_1:ef_hnca 66 7.87336 125.46366 57.13209 {5}H[10] {5}N[11] {5}CA
[413]
Expt_8:ef_hnco 32 7.87434 125.50897 176.04075 {5}H[10] {5}N[11] {165}C
[414]
Expt_7:ef_hncaco_sp 27 7.873
On 10 Jan 2006, at 12:09 am, Murali Vadivelu wrote:
> 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- -------
>> ---------------------------------------------------------------------
>> ----------
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