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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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  #1  
Old 08-15-2005, 11:16 AM
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Default Answered: A question about NMR spectroscopy delta?

How do I find the delta for hydrogens? For example, a peak is between 7 and 8. How do I find the exact chemical shift delta?I searched everywhere on how to calculate it but I don't get the same delta of 7.39.
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Best Answer - Posted by Steve Watton
Depending on how advanced of a course you're taking, your text should have a series of equations and tables that allow you to calculate delta's by incremental additions and subtractions of various shielding and deshielding effects (they should be pretty clearly marked in your text). That's pretty advanced, however. More usual is just to recognize that the chemical shift falls into a range - between 7 and 8 means it's an aromatic C-H, for example - and not worry about the precise numbers. Even advanced users don't use precise values of chemical shifts much - there's usually plenty of other information available to allow you to solve a structure.

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Old 08-15-2005, 11:16 AM
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Default A question about NMR spectroscopy delta?

Depending on how advanced of a course you're taking, your text should have a series of equations and tables that allow you to calculate delta's by incremental additions and subtractions of various shielding and deshielding effects (they should be pretty clearly marked in your text). That's pretty advanced, however. More usual is just to recognize that the chemical shift falls into a range - between 7 and 8 means it's an aromatic C-H, for example - and not worry about the precise numbers. Even advanced users don't use precise values of chemical shifts much - there's usually plenty of other information available to allow you to solve a structure.
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Old 08-15-2005, 03:38 PM
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Default A question about NMR spectroscopy delta?

Perhaps the best method is to count it yourself. It will be difficult to find the delta.Use this to find your molecule.http://riodb01.ibase.aist.go.jp/sdbs/cgi-bin/direct_frame_top.cgi

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