Nuclear magnetic resonance (NMR) provides site specific information on local environments through chemical shifts. NMR is widely used in the study of proteins, ranging from determination of three-dimensional (3D) structures to characterizing dynamics and binding of small molecules and other proteins or ligands. Assigned chemical shift data for the atoms within proteins is a treasure trove of information that can facilitate a broad range of biochemical and biophysical studies. The Biological Magnetic Resonance Data Bank (BMRB) is a publicly accessible database that contains a large number of assigned chemical shifts; however, translating this wealth of knowledge into a practical application is not straightforward. Herein we present nightshift: a Python command line utility and library for plotting simulated two-dimensional (2D) and 3D NMR spectra from assigned chemical shifts in the BMRB. This tool allows users to simulate routinely collected amide and methyl fingerprint spectra, backbone triple-resonance assignment spectra, and user-defined custom correlations, including ones that do not necessarily correspond to published experiments. This tool enables experienced NMR spectroscopists, those learning the craft, and interested scientists seeking to utilize NMR the ability to preview or examine a wide range of spectra for proteins whose assignments are deposited in the BMRB, irrespective of whether those experiments have been executed or reported. The tool applies equally to folded and intrinsically disordered proteins, limited only by the existence of a BMRB deposition. The features of nightshift are described along with applications that illustrate the ease with which complicated correlation spectra and binding events can be simulated.

中文翻译：

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nightshift：一个 Python 程序，用于根据生物磁共振数据库指定的化学位移绘制模拟 NMR 谱

核磁共振 (NMR) 通过化学位移提供有关当地环境的特定位点信息。NMR 广泛用于蛋白质研究，范围从测定三维 (3D) 结构到表征小分子和其他蛋白质或配体的动力学和结合。蛋白质内原子的化学位移数据是一个信息宝库，可以促进广泛的生物化学和生物物理研究。生物磁共振数据库 (BMRB) 是一个可公开访问的数据库，其中包含大量指定的化学位移；然而，将这些丰富的知识转化为实际应用并不容易。在此，我们介绍nightshift：一个 Python 命令行实用程序和库，用于根据 BMRB 中指定的化学位移绘制模拟二维 (2D) 和 3D NMR 谱。该工具允许用户模拟常规收集的酰胺和甲基指纹图谱、主链三重共振分配图谱以及用户定义的自定义相关性，包括不一定与已发表的实验相对应的相关性。该工具使经验丰富的 NMR 光谱学家、学习技术的人员以及寻求利用 NMR 感兴趣的科学家能够预览或检查其分配存储在 BMRB 中的各种蛋白质光谱，无论这些实验是否已执行或报告。该工具同样适用于折叠和本质上无序的蛋白质，仅受 BMRB 沉积存在的限制。描述了夜班的特征以及说明可以轻松模拟复杂的相关光谱和结合事件的应用。