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首页> 外文期刊>Protein Science: A Publication of the Protein Society >Prediction of nearest neighbor effects on backbone torsion angles and NMR scalar coupling constants in disordered proteins
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Prediction of nearest neighbor effects on backbone torsion angles and NMR scalar coupling constants in disordered proteins

机译：骨干扭转角度对骨干扭转角度的预测和蛋白质骨质蛋白的NMR标量耦合常数

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Abstract 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 ?/ψ torsion angles seen in intrinsically disordered proteins (IDPs). The ?/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 ?/ψ distribution of residues in the coil state. Importantly, 3 J HN‐Hα coupling constants derived from the nearest‐neighbor modulated backbone ? 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.
机译：摘要采用微调氢键标准，从一大组高分辨率蛋白X射线结构产生了卷曲肽片段。 该图书馆被证明是在本质无序蛋白质（IDPS）中看到的Δ/ψ扭转角度的改进表示。 α/ψ图书馆的扭转角度分布平均与一组五种无序蛋白的实验观察到的化学位移和3J HN-Hα偶联常数提供了良好的一致性。 检查线圈库的检查证实，最近邻的效果显着影响了线圈状态下残留物的分布。 重要的是，源自最近邻的骨干骨架的3 J HN-Hα耦合常数？ 线圈库中的分布显示了对实验值的改进的协议，从而提供了更好的方法来预测IDP的3 J HN-Hα耦合常数，以及用于识别偏离完全随机行为的位置。

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