CSEARCH NMR-Database blog CNMR-Predictions free of charge

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[CSEARCH NMR-Database blog] CNMR-Predictions free of charge

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NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

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08-22-2010, 02:08 AM

nmrlearner

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CNMR-Predictions free of charge

CNMR-Predictions free of charge

Chemspider has launched C13-NMR predictions using the NMRSHIFTDB-database system. An (again critical) evaluation can be found at

http://nmrpredict.orc.univie.ac.at/c...mrshiftdb.html

I strongly recommend to take a textbook on Carbon-NMR and to rerun the examples I have shown on my webpage - otherwise you won't believe !

Before somebody starts a 'blog-war', please convince me that 1000's of literature citations claiming that a terminal CH3 in an alkyl-chain resonates at 14ppm, are wrong - I will immediately publish here an "Erratum".

In order to make the superior CSEARCH-technology available free-of-charge an interface can be found at

http://nmrpredict.orc.univie.ac.at/c13robot/robot.php

Every request is processed twice for your infomation - give it a try and enjoy yourself !

Stay tuned - more to come ! Wolfgang Robien

Go to the CSEARCH NMR-Database blog for more info.

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