All 6000 groups of 31 uniform 6V5D subsets have mean I13 order less than 0.69.

We sampled 100,000 uniform subsets of each size from 13 to 18 from the 176 human ubiquitin models in PDB 6V5D. For the CB–CG2 axis of isoleucine 13, 572 to 84 subsets per size reached order 0.69 in the primary fixed frame; counts in the second fitting frame were similar. Across 1,000 groups per size, every mean of the first 31 subset values and every mean of the largest 31 values was below 0.69 in both frames. The largest primary-frame means were 0.3913 and 0.4943, respectively. Zero of 1,000 groups per size and frame crossed the threshold for either mean statistic; each 95% Clopper–Pearson interval was [0, 0.003682]. These intervals describe Monte Carlo uncertainty conditional on the deposited coordinates and sampler. They do not include measurement error or multiple-comparison correction. Direct ranking by I13 order does not reproduce the article’s NOE-based selection, and the single-subset tail does not give a probability for its selected mean. The calculation does not estimate biological population weights, motion rates, or causes.

ubiquitin · NMR ensemble · I13 order · uniform subsets · Monte Carlo · Procrustes fitting · Protein Data Bank