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…
Web app
ShiftASA ShiftASA

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…

Protein structure And… Protein structure And Chemical Shift NMR…

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.…

Web app
CheShift CheShift

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.

Desktop app
Web app
SHIFTX2 SHIFTX2

SHIFTX2

Predicts both the backbone and side chain 1H, 13C and 15N chemical shifts for…

Predicts both the backbone and side chain 1H, 13C and 15N chemical shifts for proteins using their structural (PDB) coordinates as input.

Desktop app
NMR Shift Inference… NMR Shift Inference by General Hybrid Model…

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.

Web app
PROSHIFT PROSHIFT

PROSHIFT

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

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

Desktop app
Shifts Predicted from… Shifts Predicted from Analogy in Residue type and…

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…

Desktop app
Web app
SHIFTX SHIFTX

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.

Desktop app
Web app
SPARTA+ SPARTA+

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.

Web app
CamShift Deprecated CamShift

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…

Web app
SHIFTCALC Deprecated SHIFTCALC

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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