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. Author manuscript; available in PMC: 2023 Apr 23.
Published in final edited form as: J Phys Chem B. 2022 Feb 25;126(9):1885–1894. doi: 10.1021/acs.jpcb.1c10925

Figure 4. RMSD errors by optimizing the X-EISD score with a single experimental data type for R2-dynamic ensembles derived from (a) ENSEMBLE, (b) RANDOM, and (c) MIXED pools.

Figure 4.

The values are averages over 1000 ensembles of 100 structures each, and the numbers in parenthesis are standard deviations. The last row refers to the unoptimized R2-dynamic pool of structures. Units are different for each experimental data type and are found in Table 1.