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A Bayesian probabilistic assignment method was recently introduced based on a fragment analysis using a database of chemical shifts. Here, we propose a fast 3D structure validation method that utilizes predictions from a crystal structure as a starting point for Bayesian probabilistic chemical shift assignment. We demonstrate the approach with improved confidence in the\n                    <jats:sup>1<\/jats:sup>\n                    H and\n                    <jats:sup>13<\/jats:sup>\n                    C assignments for the structures of cocaine and Atuliflapon, and finally Lorlatinib which has\n                    <jats:italic>Z\u2032<\/jats:italic>\n                    \u00a0=\u00a02.\n                  <\/jats:p>","DOI":"10.1002\/anie.202525558","type":"journal-article","created":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T10:30:45Z","timestamp":1772965845000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Rapid Assignment of Chemical Shifts From Crystal Structures in Solid\u2010State NMR"],"prefix":"10.1002","volume":"65","author":[{"given":"Ruben","family":"Rodriguez\u2010Madrid","sequence":"first","affiliation":[{"name":"Laboratory of Magnetic Resonance Institut des Sciences et Ing\u00e9nierie Chimiques 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Switzerland"},{"name":"National Centre for Computational Design and Discovery of Novel Materials MARVEL Institut des Sciences et Ing\u00e9nierie Chimiques \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne  Lausanne 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