Mass: 1214.440 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED.
-
Experimental details
-
Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
DQF-COSY
1
2
1
2D TOCSY
1
3
1
2D ROESY
2
4
2
2D ROESY
2
5
2
2D COSY-35
NMR details
Text: Resonance assignments were made using standard 2D homonuclear techniques
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Sample preparation
Details
Solution-ID
Contents
Solvent system
1
5mMpeptide, unbuffered
90% H2O/10% D2O
2
5mMpeptide, unbuffered
100% D2O
Sample conditions
Conditions-ID
Ionic strength
pH
Pressure (kPa)
Temperature (K)
1
0
5.0
1atm
298K
2
0
5.0
1atm
298K
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NMR measurement
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelength
Relative weight: 1
NMR spectrometer
Type: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 500 MHz
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Processing
NMR software
Name
Version
Developer
Classification
XwinNMR
v3.1
bruker
collection
Felix
980
accelrys
dataanalysis
DGII
980
TimHavel
structuresolution
Amber
6
Case, Kollmanetal.
refinement
Amber
6
structuresolution
Refinement
Method: Distance geometry, restrained molecular dynamics with chemical shift refinement Software ordinal: 1 Details: 100 structures were calculated using distance geometry. The 80 structures of lowest penalty function were refined using the Sander module of AMBER (v6.0). The calculation employed 93 ...Details: 100 structures were calculated using distance geometry. The 80 structures of lowest penalty function were refined using the Sander module of AMBER (v6.0). The calculation employed 93 distance restraints, 15 dihedral angle restraints and 37 chemical shift restraints. The 20 structures of lowest violation energy were chosen to represent the structure. There are no violations of the input restraints > 0.1 A or 2 degrees. The rms. difference between calculation and observed chemical shifts is 0.12 ppm. 81% of the backbone geometries are in the most favourable region of the Ramachandran plot. The backbone heavy atom rmsd from the mean structure is 0.29+/-0.08 A.
NMR representative
Selection criteria: closest to the average,fewest violations
NMR ensemble
Conformer selection criteria: structures with the least restraint violations Conformers calculated total number: 80 / Conformers submitted total number: 20
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