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10.1007/s10858-015-9961-4

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suck abstract from ncbi


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pmid26141454
      J+Biomol+NMR 2015 ; 63 (1 ): 39-52
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  • Prediction of hydrogen and carbon chemical shifts from RNA using database mining and support vector regression #MMPMID26141454
  • Brown JD ; Summers MF ; Johnson BA
  • J Biomol NMR 2015[Sep]; 63 (1 ): 39-52 PMID26141454 show ga
  • The Biological Magnetic Resonance Data Bank (BMRB) contains NMR chemical shift depositions for over 200 RNAs and RNA-containing complexes. We have analyzed the (1)H NMR and (13)C chemical shifts reported for non-exchangeable protons of 187 of these RNAs. Software was developed that downloads BMRB datasets and corresponding PDB structure files, and then generates residue-specific attributes based on the calculated secondary structure. Attributes represent properties present in each sequential stretch of five adjacent residues and include variables such as nucleotide type, base-pair presence and type, and tetraloop types. Attributes and (1)H and (13)C NMR chemical shifts of the central nucleotide are then used as input to train a predictive model using support vector regression. These models can then be used to predict shifts for new sequences. The new software tools, available as stand-alone scripts or integrated into the NMR visualization and analysis program NMRViewJ, should facilitate NMR assignment and/or validation of RNA (1)H and (13)C chemical shifts. In addition, our findings enabled the re-calibration a ring-current shift model using published NMR chemical shifts and high-resolution X-ray structural data as guides.
  • |*Data Mining [MESH]
  • |*Databases as Topic [MESH]
  • |*Support Vector Machine [MESH]
  • |Automation [MESH]
  • |Calibration [MESH]
  • |Carbon/*chemistry [MESH]
  • |Hydrogen/*chemistry [MESH]
  • |Information Storage and Retrieval [MESH]
  • |Nucleotides/chemistry [MESH]
  • |RNA/*chemistry [MESH]


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