Online data tools

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Online tools, no software installation necessary.


nmr frequency map & calculator by Alex Jerschow

chemical shift referencing calculator by Jeet Chugh

Karplus equation calculator

Karplus equation according to Haasnoot et al.

Karplus equations for a variety of 3J coupling paths.

NMR calculator pulses, power levels, delays, temperature

ACD/Labs Online (I-Lab) ACD/Labs Online (I-Lab) provides a variety of free and pay-per-use services, including: NMR spectrum prediction, Systematic name generation, Physicochemical property prediction, Online database searches by structure and substructure.


PINE Server (at NMRFAM, automated backbone and sidechain assignments for proteins and more)

Organic chemistry

FAFOMA fully automatic multiplet analysis. A program that determines multiplet patterns in 1D NMR spectra.

Wishart's team

SHIFTX2 structure to chemical shift. predicts both the backbone and side chain

SHIFTX structure to chemical shift

SHIFTY predict chemical shifts using only amino acid sequence

SHIFTCOR chemical shift re-referencing

RefDB The Re-referenced Protein Chemical shift Database(RefDB) is a database of carefully corrected or re-referenced chemical shifts, derived from the BioMagRes Bank

RCI Random coil index

VADAR comprehensive geometrical analysis of protein structures

Other related programs other related programs

Structural biology

Protein Structure Validation Suite

AutoDep PDB structure submission tool

iCing Structure Validation by CING

PDB file repair tool PDB files analyzed, ligands found, chains fixed, missing atoms cared


Buffer recipe calculator

Molecular Biology Workbench comprehensive library of online bioinformatics tools at San Diego Super Computer Center

Calculator of Peptide properties


Molecular weight calculator

ChemSpider Chemical data prediction tools & online database of >20 million molecules and Open Spectral Data

The Spectral Game Practice interpreting spectra (HNMR, CNMR, IR, NIR, etc) with this fun online game.


zunzun - may be all you need to fit curves to your data

Statistics applet at University of Baltimore

Personal tools