Publication year: 2011 Source: Progress in Nuclear Magnetic Resonance Spectroscopy, In Press, Accepted Manuscript, Available online 23 May 2011
Jakob T., Nielsen , Hamid R., Eghbalnia , Niels Chr., Nielsen
The exquisite sensitivity of chemical shifts as reporters of structural information, and the ability to measure them routinely and accurately, gives great import to formulations that elucidate the structure-chemical-shift relationship. Here we present a new and highly accurate, precise, and robust formulation for the prediction of NMR chemical shifts from protein structures. Our approach, shAIC (shift prediction guided by Akaikes Information Criterion), capitalizes on mathematical ideas and an information-theoretic principle, to represent the functional form of the relationship between structure and chemical shift as a parsimonious sum of smooth analytical potentials which optimally takes into account short-, medium-, and long-range... Graphical abstract
*Graphical abstract:**Highlights:*? We present a new method, shAIC, for predicting protein chemical shift based on the structure ? shAIC is a statistical approach using a sum of analytical, smooth, differential potentials ? shAIC uses Akaikes Information Criterion to optimally parameterize the method ? shAIC is equally or more accurate than other methods ? shAIC uses novel structural parameters of medium and long range
Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction
Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction
Abstract While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic information is chemical shift prediction. In our previous work we developed a method for 4D prediction of protein 1H chemical shifts in which molecular motions, the...
nmrlearner
Journal club
0
02-11-2012 10:31 AM
SHIFTX2: Chemical Shift Prediction
SHIFTX2 website
SHIFTX2 is capable of rapidly and accurately calculating diamagnetic 1H, 13C and 15N chemical shifts from protein coordinate data. Compared to its predecessor (SHIFTX) and to other existing protein chemical shift prediction programs, SHIFTX2 is substantially more accurate (up to 26% better by correlation coefficient with an RMS error that is up to 3.3× smaller) than the next best performing program. It also provides significantly more coverage (up to 10% more), is significantly faster (up to 8.5×) and capable of calculating a wider variety of backbone and side chain...
gwnmr
NMR software
0
01-10-2012 06:13 PM
Calculation of chemical shift anisotropy in proteins
Calculation of chemical shift anisotropy in proteins
Abstract Individual peptide groups in proteins must exhibit some variation in the chemical shift anisotropy (CSA) of their constituent atoms, but not much is known about the extent or origins of this dispersion. Direct spectroscopic measurement of CSA remains technically challenging, and theoretical methods can help to overcome these limitations by estimating shielding tensors for arbitrary structures. Here we use an automated fragmentation quantum mechanics/molecular mechanics (AF-QM/MM) approach to compute 15N, 13Câ?² and 1H...
nmrlearner
Journal club
0
08-29-2011 06:41 AM
SHIFTX2: significantly improved protein chemical shift prediction
SHIFTX2: significantly improved protein chemical shift prediction
Abstract A new computer program, called SHIFTX2, is described which is capable of rapidly and accurately calculating diamagnetic 1H, 13C and 15N chemical shifts from protein coordinate data. Compared to its predecessor (SHIFTX) and to other existing protein chemical shift prediction programs, SHIFTX2 is substantially more accurate (up to 26% better by correlation coefficient with an RMS error that is up to 3.3Ã? smaller) than the next best performing program. It also provides significantly more coverage (up to 10% more),...
nmrlearner
Journal club
0
04-01-2011 09:31 PM
Protein secondary structure prediction using NMR chemical shift data.
Protein secondary structure prediction using NMR chemical shift data.
Related Articles Protein secondary structure prediction using NMR chemical shift data.
J Bioinform Comput Biol. 2010 Oct;8(5):867-84
Authors: Zhao Y, Alipanahi B, Li SC, Li M
Accurate determination of protein secondary structure from the chemical shift information is a key step for NMR tertiary structure determination. Relatively few work has been done on this subject. There needs to be a systematic investigation of algorithms that are (a) robust for large datasets; (b)...
nmrlearner
Journal club
0
10-29-2010 07:05 PM
SPARTA+: a modest improvement in empirical NMR chemical shift prediction by means of
Abstract NMR chemical shifts provide important local structural information for proteins and are key in recently described protein structure generation protocols. We describe a new chemical shift prediction program, SPARTA+, which is based on artificial neural networking. The neural network is trained on a large carefully pruned database, containing 580 proteins for which high-resolution X-ray structures and nearly complete backbone and 13Cβ chemical shifts are available. The neural network is trained to establish quantitative relations between chemical shifts and protein structures,...
nmrlearner
Journal club
0
08-14-2010 04:19 AM
Chemical shift prediction in random coil peptides
Please check this program and let me know if it does work for your random coil peptides.
http://bloch.anu.edu.au/cgi-bin/shiftpred/shiftpred.cgi
Thank you,
Bogdan Bancia
bbancia@yahoo.com
bbancia
NMR software
2
04-13-2007 03:54 PM
NMR RPF: new NMR quality assessment scores
Protein NMR recall, precision, and F-measure scores (RPF scores): structure quality assessment measures based on information retrieval statistics.
Huang YJ, Powers R, Montelione GT.
Center for Advanced Biotechnology and Medicine and Department of Molecular Biology and Biochemistry, Rutgers University, Northeast Structural Genomics Consortium, and Robert Wood Johnson Medical School, Piscataway, New Jersey 08854-5368, USA.
J Am Chem Soc. 2005 Feb 16;127(6):1665-74.
Abstract:
Chemical shift prediction for protein structure calculation and quality assessment using an optimally parameterized force field
Linear Mode
