Setting Up a CING Run

In the Extend-NMR GUI select the {CING} tab and click the green [New Run] button in the upper right corner. This run specification will contain all of the data that CING will analyse. When a new run is made the {Structures} table will fill with the various models from an ensemble. Accepting this, we move on to the {Shifts & Measurements} tab. Here click [Add Measurement List] to add the shift list to the CING analysis. Move to the {Peak Lists} tab, and add the N-NOESY:182:2 peak list (this is the one that ARIA made) by selecting it from the lower right pulldown menu and selecting [Add Peak List]. Finally in the restraint lists tab add restraint list "Distance-2:1". This restraint list is the one that came back from ARIA and consequently lives in the second restraint set. Note that in general you may select as much data as you like, but we are just selecting a smaller subset for demonstration purposes.

Select the {Run Settings} tab below the CING logo. To submit the analysis press the [Submit Project] button. Note that this may take some time, so you may wish to let the demonstrator make a real submission and view some previously calculated results, thus sparing the iCING server. Although, feel free to use this server generally.