You may drop your data file anywhere on the window, new JSON or old .inp format. Or you enter all the data below.
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All correlations are enteresd based on chemical shifts. The values have to be unique for each atom, so that the system can associate the information. At any moment the entered information can be saved in a JSON file. Restoring from a JSON file is possible by dropping the file into the window.
Heavy Atoms
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Here all heavy atoms and their corresponding chemical shifts must be listed. Carbon chemical shifts are used by Cocon later on, other chemical shifts are only used for defining hydrogen connectivity.
The chemical shifts have to be unique, for the later referencing to work!
Protons & Scalar Correlations
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All hydrogens are defined here. The chemical shift is only used as reference for later declarations of COSY, NOE and RDC, it does not have to be the experimental value, but has to be unique.
The HSQC, 1,1-ADEQUATE and C/N-HMBC correlations are all entered using chemical shifts, as defined in the list of heavy atoms.
Dipolar Correlations (as values)
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NOEs can be entered as volumes, the corresponding atoms are declared via their chemical shift. RDCs are declared using the chemical shifts of the involved atoms and the value.
Dipolar Correlations (NOEs as ranges)
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NOEs are entered as distance range, the corresponding atoms are declared via their chemical shift.
Other connectivity information
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Here connectivity between heavy atoms can be fixed or forbidden.