biostudies-literatureShen YNational Institute of Diabetes and Digestive and Kidney Diseases146-158https://www.ebi.ac.uk/biostudies/studies/S-EPMC5734315biostudies-literatureUnknown27(1)Using fine-tuned hydrogen bonding criteria, a library of coiled peptide fragments has been generated from a large set of high-resolution protein X-ray structures. This library is shown to be an improved representation of ϕ/ψ torsion angles seen in intrinsically disordered proteins (IDPs). The ϕ/ψ torsion angle distribution of the library, on average, provides good agreement with experimentally observed chemical shifts and ³ J_HN-Hα coupling constants for a set of five disordered proteins. Inspection of the coil library confirms that nearest-neighbor effects significantly impact the ϕ/ψ distribution of residues in the coil state. Importantly, ³ J_HN-Hα coupling constants derived from the nearest-neighbor modulated backbone ϕ distribution in the coil library show improved agreement to experimental values, thereby providing a better way to predict ³ J_HN-Hα coupling constants for IDPs, and for identifying locations that deviate from fully random behavior.Protein science : a publication of the Protein SocietyPrediction of nearest neighbor effects on backbone torsion angles and NMR scalar coupling constants in disordered proteins.PMC5734315DK029046‐10Roche JBax AShen YGrishaev AfalsePrediction of nearest neighbor effects on backbone torsion angles and NMR scalar coupling constants in disordered proteins.Using fine-tuned hydrogen bonding criteria, a library of coiled peptide fragments has been generated from a large set of high-resolution protein X-ray structures. This library is shown to be an improved representation of ϕ/ψ torsion angles seen in intrinsically disordered proteins (IDPs). The ϕ/ψ torsion angle distribution of the library, on average, provides good agreement with experimentally observed chemical shifts and ³ J_HN-Hα coupling constants for a set of five disordered proteins. Inspection of the coil library confirms that nearest-neighbor effects significantly impact the ϕ/ψ distribution of residues in the coil state. Importantly, ³ J_HN-Hα coupling constants derived from the nearest-neighbor modulated backbone ϕ distribution in the coil library show improved agreement to experimental values, thereby providing a better way to predict ³ J_HN-Hα coupling constants for IDPs, and for identifying locations that deviate from fully random behavior.2018-01-01T00:00:00Z2018 Jan2024-11-09T07:47:57.678Z2019-03-26T22:26:18ZS-EPMC57343152888493310.1002/pro.3292