Motional clustering in supra-τc conformational exchange influences NOE cross-relaxation rate

This data repository contains correlation functions, ITS and tICA plots as well as NOESY build-up curves for all local systems in all force fields that are in supra-τc exchange (up to 10 A distance). In addition, all other methyl--methyl contacts of up to 5 A are also provided. It can be visualized with the dashboard provided in the following GitHub repository: https://github.com/chrisdkolloff/calcnoesy-supplement-dashboard.

本数据集仓库包含所有处于超τc交换（距离不超过10埃）的局域体系在各类分子力场下的相关函数、固有时间尺度（Inherent Timescales，ITS）与时间结构独立成分分析（time-structure Independent Component Analysis，tICA）绘图结果，以及核Overhauser效应光谱（Nuclear Overhauser Effect Spectroscopy，NOESY）增长曲线。此外，本数据集还提供了所有其余距离不超过5埃的甲基-甲基接触对相关数据。该数据集可通过下述GitHub仓库提供的可视化仪表盘进行查看：https://github.com/chrisdkolloff/calcnoesy-supplement-dashboard。