Supplementary Data for Heterophyllin B: Combining Isotropic and Anisotropic NMR for the Conformational Analysis of a Natural Occuring Cyclic Peptide

Additional data for the research paper titled: "Heterophyllin B: Combining Isotropic and Anisotropic NMR for the Conformational Analysis of a Natural Occuring Cyclic Peptide" Output data from Computational Methods: CREST input and output files for all possible proline cis/trans isomers starting strucutres, plus constraint simulation for some isomers to obtain better starting structures CENSO output file for the cis-trans-trans proline isomer. ORCA output files for GIAO-DFT calculation of CENSO determined ensemble (13 conformers). NMR raw spectra from TopSpin. Spectra used for the assignment Spectra useed for amide proton temperature coefficents Spectra used for RDC/RCSA measurement.本数据集为以下研究论文的配套补充数据： "Heterophyllin B：结合各向同性与各向异性核磁共振（Nuclear Magnetic Resonance，NMR）技术开展天然环状肽的构象分析" 计算方法产出数据： 所有可能的脯氨酸顺/反异构体初始结构的CREST输入与输出文件，以及为获取更优质初始结构而开展的部分异构体约束模拟文件 顺-反-反脯氨酸异构体的CENSO输出文件 针对CENSO确定的构象系综（共13个构象）开展GIAO-DFT计算的ORCA输出文件 另有来自TopSpin的核磁共振原始谱图： 用于谱峰归属的谱图 用于酰胺质子温度系数测定的谱图 用于残留偶极耦合（Residual Dipolar Coupling，RDC）/残留化学位移各向异性（Residual Chemical Shift Anisotropy，RCSA）测量的谱图