Mass: 901.021 Da / Num. of mol.: 1 / Source method: obtained synthetically Details: The heptapeptide Angiotensin-(1-7), is an endogenous peptide naturally found in Homo sapiens (human). References: UniProt: P01019
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelength
Relative weight: 1
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker Avance DRX
Bruker
AVANCEDRX
400
1
Bruker Avance DRX
Bruker
AVANCEDRX
600
2
-
Processing
NMR software
Name
Developer
Classification
NMRDraw
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
chemicalshiftassignment
NMRPipe
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
processing
X-PLOR NIH
Schwieters, Kuszewski, TjandraandClore
structuresolution
XwinNMR
BrukerBiospin
collection
XwinNMR
BrukerBiospin
processing
X-PLOR NIH
Schwieters, Kuszewski, TjandraandClore
refinement
Refinement
Method: simulated annealing / Software ordinal: 1 Details: Starting with an extended structure, 100 structures were generated using a simulated annealing protocol. This was followed by 18000 steps of simulated annealing at 1000 K and a subsequent ...Details: Starting with an extended structure, 100 structures were generated using a simulated annealing protocol. This was followed by 18000 steps of simulated annealing at 1000 K and a subsequent decrease in temperature in 6000 steps in the first slow-cool annealing stage.
NMR constraints
NOE constraints total: 59 / NOE intraresidue total count: 40 / NOE long range total count: 0 / NOE medium range total count: 7 / NOE sequential total count: 12
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 100 / Conformers submitted total number: 10 / Maximum lower distance constraint violation: 0 Å / Maximum upper distance constraint violation: 0 Å
NMR ensemble rms
Distance rms dev: 0 Å / Distance rms dev error: 0 Å
+
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