Inconsistent 13C and 15N chemical shift referencing is a continuing problem associated with protein chemical shift assignments deposited in BioMagResBank (BMRB). Here we describe a simple and robust approach that can quantitatively determine the 13C and 15N referencing offsets solely from chemical shift assignment data and independently of 3D coordinate data. This novel structure-independent approach permitted the assessment and determination of 13C and 15N reference offsets for all protein entries deposited in the BMRB. Tests on 452 proteins with known 3D structures show that this structure-independent approach yields 13C and 15N referencing offsets that exhibit excellent agreement with those calculated on the basis of 3D structures. Furthermore, this protocol appears to improve the accuracy of chemical shift-derived secondary structural identification, and has been formally incorporated into a computer program called PSSI (www.pronmr.com).
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A procedure to validate and correct the 13C chemical shift calibration of RNA datasets
A procedure to validate and correct the 13C chemical shift calibration of RNA datasets
Abstract Chemical shifts reflect the structural environment of a certain nucleus and can be used to extract structural and dynamic information. Proper calibration is indispensable to extract such information from chemical shifts. Whereas a variety of procedures exist to verify the chemical shift calibration for proteins, no such procedure is available for RNAs to date. We present here a procedure to analyze and correct the calibration of 13C NMR data of RNAs. Our procedure uses five 13C chemical...
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Correct mis-referenced NMR shifts with MANI-LACS
MANI-LACS Server v. 0.1 (Beta)
MANI-LACS offers a new approach to NMR reference correction and outlier identification that achieves excellent results using only residue specific chemical shift assignment.
http://bija.nmrfam.wisc.edu/MANI-LACS/seeds.jpg
Instructions for preparing input files
Database of chemical shift corrections