This is the prototype interface for the CCP-NC database of calculated NMR data.
For more information and help on how to use the website, visit our FAQs page.
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doi |
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Min. MS value |
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Max. MS value |
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Min. EFG Vzz value |
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Max. EFG Vzz value |
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Unit cell formula |
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Include systems with additional elements |
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Molecular formula |
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MRD Reference |
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External reference |
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You can use this form to upload a .zip, .tar or .tar.gz archive containing multiple .magres files in one go. The files will be added as separate entries to the database, so please use this just to upload in group lots of different structures, not lots of versions of the same structure. The files need to be either at the top level of the archive or inside a single folder.
The data in the form below will be used as the default for all the given structures. However, if you want to have custom values for some or all files in your archive, you should download this CSV file and fill in its various fields for the structures you care about, then put it in the archive at the same level as the .magres files. For more details about how to use the CSV file, refer to the FAQ page.