Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Results for submission Main chain NMR assignments of SBT70.

BMRB ID: 15250

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Graph for Main chain NMR assignments of SBT70

It appears this run did not converge (based on the residues marked non-flexible). While the best predicted structure is displayed, the lack of convergence means that this structure is unlikely to resemble the actual structure. Furthermore, it is not necessarily representative of the ensemble of structures formed.

Lowest energy structure: S_08301

RMSD against lowest energy structure for all residues

Structure Score
S_08301.pdb 11.2454
S_08719.pdb 13.7867
S_03117.pdb 12.9467
S_07713.pdb 12.5549
S_07667.pdb 16.3798
S_04829.pdb 12.2940
S_05793.pdb 13.6350
S_01210.pdb 15.3407
S_03657.pdb 14.7177
S_07934.pdb 14.7387
Averaged Ca-rmsd 13.764 +/- 1.558

RMSD against lowest energy structure for residues 111-116, 126-144

Structure Score
S_08301.pdb 4.5494
S_08719.pdb 3.0704
S_03117.pdb 4.7933
S_07713.pdb 3.3223
S_07667.pdb 3.3177
S_04829.pdb 2.5081
S_05793.pdb 3.3457
S_01210.pdb 2.9176
S_03657.pdb 3.0045
S_07934.pdb 2.9685
Averaged Ca-rmsd 3.380 +/- 0.727

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

The flexible tails of this protein were automatically trimmed by the server. This means that the results you see might not have the same residue sequence as the data you submitted.

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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

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