Table 1.

Assessment of the quality of the 2KOC, RAM and MD ensembles. Root mean square distance (RMSD, in Hz) between experimental and calculated RDCs. The results are shown for the three conformational ensembles (rows) and five RDC sets (columns) analysed in this study (see Fig. 3). RMSD values in italics denote the quality check of the restrained bonds and those in bold denote the validation of the unrestrained bonds in the 2KOC and RAM ensembles. All RMSD values for RAM and MD ensembles are calculated as weighted-averages of the RDCs obtained by fitting a single alignment tensor to each substate in the ensembles. Experimental errors for the 53 measured RDCs span about a 1–5 Hz range, as the measurements were performed at natural ¹³C abundance. The majority of these RDCs had, however, an experimental error of about 1 Hz, and most of such RDCs were included in set A′, which was used for generating the RAM ensemble. More precisely, the experimental errors for the RDCs sets are about 1.4 Hz (set A′), 1.8 Hz (set ‘A not B’), and 2.2 Hz (set A″). All RDCs in set B have been reported to have an experimental error of about 1 Hz³⁰

	Set A′	Set A″	Set ‘B not A’	Set B	Set ‘A not B’
2KOC	3.58	4.17	1.13	2.20	4.68
RAM	1.17	3.12	1.17	2.46	2.62
MD	4.44	4.13	1.35	3.78	4.57
Exp. error	1.4	2.2	1.0	1.0	1.8