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. Author manuscript; available in PMC: 2014 Oct 1.
Published in final edited form as: Nat Methods. 2014 Mar 2;11(4):413–416. doi: 10.1038/nmeth.2876

Figure 1.

Figure 1

The CS-ROSETTA-RNA method illustrated on a UUAAGU hairpin. (a) The crystallographic structure (PDB: 1FJG). (b) Rosetta near-native model with a 0.52 Å all-heavy-atom rmsd to the crystallographic structure (rmsd calculated over the entire loop, excluding the flexible G6 extra-helical bulge). Two-dimensional schematics follow the Leontis and Westhof nomenclature20. (c) Plot of the Rosetta energy vs. rmsd to the crystallographic structure for all Rosetta models before the inclusion of the chemical shift pseudo-energy term. (d) Plot of back-calculated chemical shifts from the Rosetta near-native model vs. experimental 1H chemical shift values (rmsdshift= 0.19 ppm). (e) Plot of the average rmsdshift of all Rosetta models in 0.5-Å rmsd bins from the crystallographic structure. (f) Plot of the Rosetta energy vs. rmsd to the crystallographic structure for all Rosetta models after the inclusion of the chemical shift pseudo-energy term. With chemical shift data, the near-native model shown in b becomes the lowest energy model overall (green circle).