The results showed that the chemical shift distribution from these 20,000 optimized structures spans a range exceeding 12 ppm, as illustrated in Fig. . Such range is comparable to the variation observed across all the T-sites in the experimental studies. While certain chemical shift values, such as 59.5, 58.3, and 55.3 ppm, appeared slightly preferred, the mass of the distribution is significantly spread out across the whole range, with a very low mass associated with the MD-predicted chemical shift at approx. 57.2 ppm (see also Table 2).