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NMR processing:
MDD
NMR assignment:
Backbone:
Autoassign
MARS
UNIO Match
PINE
Side-chains:
UNIO ATNOS-Ascan
NOEs:
UNIO ATNOS-Candid
UNIO Candid
ASDP
Structure from NMR restraints:
Ab initio:
GeNMR
Cyana
XPLOR-NIH
ASDP
UNIO ATNOS-Candid
UNIO Candid
Fragment-based:
BMRB CS-Rosetta
Rosetta-NMR (Robetta)
Template-based:
GeNMR
I-TASSER
Refinement:
Amber
Structure from chemical shifts:
Fragment-based:
WeNMR CS-Rosetta
BMRB CS-Rosetta
Homology-based:
CS23D
Simshift
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:
Shiftcor
UNIO Shiftinspector
LACS
CheckShift
RefDB
NMR model quality:
NOEs, other restraints:
PROSESS
PSVS
RPF scores
iCing
Chemical shifts:
PROSESS
CheShift2
Vasco
iCing
RDCs:
DC
Anisofit
Pseudocontact shifts:
Anisofit
Protein geomtery:
Resolution-by-Proxy
PROSESS
What-If
iCing
PSVS
MolProbity
SAVES2 or SAVES4
Vadar
Prosa
ProQ
MetaMQAPII
PSQS
Eval123D
STAN
Ramachandran Plot
Rampage
ERRAT
Verify_3D
Harmony
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:
camLILA
ccSOL
Camfold
camGroEL
Zyggregator
Isotope labeling:
UPLABEL
Solid-state NMR:
sedNMR


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Default EFGShield, ver. 4.0 - new version with GUI now available for Gaussian, CASTEP, and ADF files

EFGShield, ver. 4.0 - new version with GUI now available for Gaussian, CASTEP, and ADF files

Dear colleague,

“EFGShield” is our software for the parsing and analysis of shielding and EFG data from Gaussian output files. Thanks to the work of my students Nuiok Dicaire and Fred Perras, I am pleased to announce that a new and improved version of EFGShield with a GUI is now available. There are many advantages to the new version which are summarized in the attached pdf. Most importantly, CASTEP and ADF output files can now be used in addition to Gaussian files.

Instructions are also provided in the attached pdf.

I encourage you to download the new version and hope you find it useful. Please go to my website and click on the “Software” link in the menu on the left.

http://mysite.science.uottawa.ca/dbryce/

Regards,
Dave Bryce

** **
Prof. David L. Bryce, Ph.D.
Department of Chemistry
10 Marie Curie Private
University of Ottawa
Ottawa, Ontario K1N6N5
Canada

Phone 613-562-5800 ext 2018
Fax 613-562-5170
Email [dbryce "at" uottawa.ca]
Web http://mysite.science.uottawa.ca/dbryce/

Associate Editor Canadian Journal of Chemistry
http://www.nrcresearchpress.com/journal/cjc


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