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. Author manuscript; available in PMC: 2019 May 22.
Published in final edited form as: Phys Chem Chem Phys. 2017 Jan 25;19(4):2797–2804. doi: 10.1039/c6cp08313g

Fig. 3.

Fig. 3

Summary of the RDC sets used as restraints in the molecular dynamics simulations and in the validation of the UUCG structural ensembles described in this work. The bars denote the intersection (total number of common bonds) or negation (number of unique bonds) and the circles below them denote the sets from which these are derived. For example, 23 bonds are common between the RDC sets A and B (green bar in panel a). Intersections are shown in green, and unique bonds in sets A and B are shown in orange and blue, respectively. (a) The set A of 53 measured RDCs comprises a set A′ of 39 RDCs, which are used as restraints to generate the RAM ensemble, and a set A″ of 14 RDCs, which are used for validation. A previously reported30 set B of 30 RDCs is also used for validation; from the set B, a subset ‘B not A’ of 7 RDCs is extracted by considering RDC measurements for bonds not included in the set A. (b) From the set A, a subset ‘A not B’ of 30 RDCs is extracted by considering RDC measurements for bonds not included in set B.