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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 NMR SOLUTION STRUCTURE OF THE VILLIN HEADPIECE MUTANT G34L.

BMRB ID: 15245

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Graph for NMR SOLUTION STRUCTURE OF THE VILLIN HEADPIECE MUTANT G34L

This run appears to have converged (based on the residues marked non-flexible). That means that the results may be a meaningful prediction of the real structure. Please validate the structure against your experimental data.

Lowest energy structure: S_02458

RMSD against lowest energy structure for all residues

Structure Score
S_02458.pdb 0.9129
S_05140.pdb 0.5294
S_08375.pdb 0.9972
S_08768.pdb 1.8940
S_03576.pdb 1.3965
S_08079.pdb 0.6119
S_04039.pdb 0.5127
S_01952.pdb 1.3827
S_05852.pdb 1.0333
S_02828.pdb 0.9651
Averaged Ca-rmsd 1.024 +/- 0.437

RMSD against lowest energy structure for residues 1-36

Structure Score
S_02458.pdb 0.8478
S_05140.pdb 0.4330
S_08375.pdb 0.9623
S_08768.pdb 1.9126
S_03576.pdb 1.3368
S_08079.pdb 0.4892
S_04039.pdb 0.4089
S_01952.pdb 0.9955
S_05852.pdb 0.9779
S_02828.pdb 0.9767
Averaged Ca-rmsd 0.934 +/- 0.455

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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