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A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Results for submission Backbone 1H, 13C, and 15N Chemical Shift Assignments for all-Ala-HEWL.

BMRB ID: 15198

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Graph for Backbone 1H, 13C, and 15N Chemical Shift Assignments for all-Ala-HEWL

Lowest energy structure: S_0018_182_0001

RMSD against lowest energy structure for all residues

StructureScore
S_0018_182_0001.pdb9.4761
S_0015_70_0001.pdb12.0143
S_0006_164_0001.pdb11.5812
S_0012_134_0001.pdb11.4094
S_0023_292_0001.pdb11.3533
S_0013_99_0001.pdb11.8346
S_0005_372_0001.pdb10.3800
S_0014_186_0001.pdb11.3893
S_0025_29_0001.pdb11.1205
S_0018_258_0001.pdb11.2577
Averaged Ca-rmsd11.182 +/- 0.743

RMSD against lowest energy structure for residues 53-54, 57-60

StructureScore
S_0018_182_0001.pdb2.4152
S_0015_70_0001.pdb2.2581
S_0006_164_0001.pdb2.2791
S_0012_134_0001.pdb2.2938
S_0023_292_0001.pdb2.2771
S_0013_99_0001.pdb2.3959
S_0005_372_0001.pdb2.3892
S_0014_186_0001.pdb2.1945
S_0025_29_0001.pdb2.2008
S_0018_258_0001.pdb2.2077
Averaged Ca-rmsd2.291 +/- 0.083

This entry was calculated with Rosetta version 3.5 and version 3.2 of the CS-Rosetta Toolbox.

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Citation information:

"Determination of solution structures of proteins up to 40 kDa using CS-Rosetta with sparse NMR data from deuterated samples" Oliver F. Lange; Paolo Rossi; Nikolaos G. Sgourakis; Yifan Song; Hsiau-Wei Lee; James M. Aramini; Asli Ertekin; Rong Xiao; Thomas B. Acton; Gaetano T. Montelione; David Baker; Proceedings of the National Academy of Sciences 109(27) 10873-10878 (2012) doi: 10.1073/pnas.1203013109

"De novo structure generation using chemical shifts for proteins with high-sequence identity but different folds," Yang Shen; Philip N. Bryan; Yanan He; John Orban; David Baker; Ad Bax; Protein Science 19, 349-356 (2010) doi: 10.1002/pro.303

"De novo protein structure generation from incomplete chemical shift assignments," Yang Shen; Robert Vernon; David Baker; Ad Bax; J. Biomol. NMR 43, 63-78 (2009) doi: 10.1007/s10858-008-9288-5

"Consistent blind protein structure generation from NMR chemical shift data," Yang Shen; Oliver Lange; Frank Delaglio; Paolo Rossi; James M. Aramini; Gaohua Liu; Alexander Eletsky; Yibing Wu; Kiran K. Singarapu; Alexander Lemak; Alexandr Ignatchenko; Cheryl H. Arrowsmith; Thomas Szyperski; Gaetano T. Montelione; David Baker; Ad Bax; Proceedings of the National Academy of Sciences 105(12) 4685-4690 (2008) doi: 10.1073/pnas.0800256105