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Copy Assignments macro - Printable Version +- CcpnForum (https://www.ccpn.ac.uk/forums) +-- Forum: CcpNmr Analysis Version 3 (https://www.ccpn.ac.uk/forums/forumdisplay.php?fid=4) +--- Forum: V3 Macros (https://www.ccpn.ac.uk/forums/forumdisplay.php?fid=14) +--- Thread: Copy Assignments macro (/showthread.php?tid=70) |
Copy Assignments macro - VickyH - 01-29-2020 Here is a macro to copy assignments from one peak to one or more others. This would be useful if you have two spectra recorded under different conditions where some or all of the peaks have moved (e.g with/without ligand, different temperature, buffer etc.) and want to copy the assignments from one spectrum to another. Select one (fully or partially) assigned peak and one or more unassigned peaks. The assignments from the assigned peak will be copied to the unassigned peaks. This will work both within and between peak lists, spectra and spectrum displays. The macro works in a similar way to the V2 "Propagate Assignment" function. However, note that the peak dimensions are matched by their Axis Codes and there is no checking of chemical shifts. This is deliberate, so that you can copy assignments in situations where the chemical shift has changed. It will only work for peaks belonging to spectra with the same number/type of axes (e.g. HN and HN, HNC and HNC etc.). Also, your dimensions will be swapped if you apply it to two peaks on opposite sides of the diagonal of a homonuclear spectrum. Python
Any problems, let me know. Vicky RE: Copy Assignments macro - Carolina - 10-23-2020 (01-29-2020, 02:02 PM)VickyH Wrote: Here is a macro to copy assignments from one peak to one or more others. This would be useful if you have two spectra recorded under different conditions where some or all of the peaks have moved (e.g with/without ligand, different temperature, buffer etc.) and want to copy the assignments from one spectrum to another. Hi Vicky, I am trying to run this macro, but it doesn't seem to work for me. I select the two peaks in the two spectra, one assigned, another unassigned and then run the macro and nothing happened. I am new to macros, so I don't know if I am making any mistake. I would appreciate any help. Thanks! Carolina RE: Copy Assignments macro - VickyH - 11-04-2020 Hi Carolina, sorry to be slow to get back to you on this one. See above for an improved version of the macro (which you can also Undo after running). Note that it will only work if your two peaks are from spectra with the same number/type of axes. If you still have a problem, let me know. Perhaps also mention what you are trying to copy to what. Thanks, Vicky RE: Copy Assignments macro - gina wimberly-gard - 12-10-2020 Hi Vicky I am new to NMR so I am not sure what the exact process is for running this script and having it carry assignments/spectra peaks forward. I am using CCPM NMR3 to work with Protein against which I titrate in a ligand. So I have about 10 sets of spectra and there are accordingly peak shifts. This is a 2D spectra so there are no assignments other than maybe saying something is backbone amides. I understand that in CCPNMR 2 there is a process for assigning the peaks to the next series of spectra data so one can plot changes in peak shift as the ligand is added in each data collection run, for the purpose of kD calculations etc. RE: Copy Assignments macro - LucaM - 12-10-2020 Hi Gina, have a look at the ChemicalShift Mapping tutorials. You will find instructions how to do most of the operations you will need for a titration analysis. Assuming you have the assignments, otherwise you might have a look at the Bmrb database. RE: Copy Assignments macro - VickyH - 12-11-2020 Hi Gina, you can access the Chemical Shift Mapping tutorial either in the Help Menu in the programme: Help / Tutorials / Chemical Shift Perturbation Tutorial or from the website: https://www.ccpn.ac.uk/v3-software/tutorials/chemical-shift-perturbation-analysis-tutorial/view This will take you through how to set up a titration series and analyse the data. The macro above is just an alternative way to transfer the assignments from one peak to another, if (like me) you are not so keen to do it with the system outlined in the tutorial. It is worth pointing out, though, that V2 does have a "Follow Shift Changes" routine which we don't yet have in V3. So transferring the assignments from one spectrum to another is slightly less automated in V3 compared to V2 at the moment. Best wishes, Vicky |