NMR chemical shift prediction plays an important role in various applications in computational biology. Among others, structure determination, structure optimization, and the scoring of docking results can profit from efficient and accurate chemical shift estimation from a…
CheckShift
Web

CheckShift

Provides automatic reference correction for CA, CB, C' and N chemical…

Provides automatic reference correction for CA, CB, C' and N chemical shifts. CheckShift is based on a comparison between the cumulative distribution function (cdf) of the target chemical shifts…

VASCO
Web

VASCO Validation of Archived chemical Shifts through atomic Coordinates

Uses the PDB (Protein Data Bank) and BMRB (Biological Magnetic Resonance Bank)…

Uses the PDB (Protein Data Bank) and BMRB (Biological Magnetic Resonance Bank) archives and performs a statistical analysis, which takes into account the solvent accessibility of all heavy atoms, the…

RefDB
Data

RefDB Re-referenced Protein Chemical shift Database

Contains reference-corrected protein chemical shifts derived from the…

Contains reference-corrected protein chemical shifts derived from the Biological Magnetic Resonance Bank (BMRB). RefDB was assembled by using the SHIFTX program to predict protein 1H, 13C and 15N…

ShiftASA
Web

ShiftASA

Combines chemical-shift and sequence derived features to accurately estimate…

Combines chemical-shift and sequence derived features to accurately estimate per-residue fractional accessible surface area (ASA) values of water-soluble proteins. ShiftASA showed a correlation…

PACSY
Data

PACSY Protein structure And Chemical Shift NMR spectroscopy

A relational database management system that integrates information from the…

A relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database.…

CheShift
Web

CheShift

It has been developed to predict 13Cα and 13Cβ chemical shifts of protein…

It has been developed to predict 13Cα and 13Cβ chemical shifts of protein structures.

NightShift
Desktop

NightShift NMR Shift Inference by General Hybrid Model Training

Enables automated data set generation as well as model training and evaluation…

Enables automated data set generation as well as model training and evaluation of protein NMR chemical shift prediction.

PROSHIFT
Web

PROSHIFT

This server offers a fast and accurate protein chemical shift prediction.

This server offers a fast and accurate protein chemical shift prediction.

SPARTA
Desktop

SPARTA Shifts Predicted from Analogy in Residue type and Torsion Angle

A database system for empirical prediction of backbone chemical shifts (N, HN,…

A database system for empirical prediction of backbone chemical shifts (N, HN, HA, CA, CB, CO) using a combination of backbone phi, psi torsion angles and sidechain chi1 angles from a given protein…

SHIFTX
Desktop
Web

SHIFTX

Calculates the diamagnetic 1H, 13C and 15N chemical shifts of both backbone and…

Calculates the diamagnetic 1H, 13C and 15N chemical shifts of both backbone and sidechain atoms in proteins.

SPARTA+
Desktop
Web

SPARTA+

Employs a well-trained neural network algorithm to make rapid chemical shift…

Employs a well-trained neural network algorithm to make rapid chemical shift prediction on the basis of known structure.

CamShift
Web

CamShift

A method for the rapid and accurate prediction of NMR chemical shifts from…

A method for the rapid and accurate prediction of NMR chemical shifts from protein structures. The calculations performed by CamShift are based on an approximate expression of the chemical shifts in…

SHIFTCALC
Web

SHIFTCALC

This package calculates shifts for all 1H and for Ca and Cb shifts.

This package calculates shifts for all 1H and for Ca and Cb shifts.

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