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CCPNmrAnalysis

–

fromspectrumtostructureandmoreVictoriaA.HigmanLeibniz-InstitutfürMolekularePharmakologie,BerlinandSchoolofChemistry,UniversityofBristolCCPNCollaborative

Computing

Projectfor

NMRDevelopmentofaunifiedapproachtoNMRsoftwareDataModelFormat

ConverterCCPNmrAnalysis–AssignmentSoftwareEXTEND-NMR–interface

for

numerousdifferentNMRsoftwarepackagesCCPNDataModeldon’t

know

which

two

atoms

belongtothe

signalcannot

define

it

by

the

chemical

shiftsdoknow

that

the

1Hand15Nare

directly

bondeduse

Resonanceasaplaceholder1H15NResonance[1][2]SpinSystems{1}{23}{67}[1]{1},[2]{1}[Resonance] {SpinSystem}CaCbNCCaNCCaNCCbCbHNHNHN1H15NNMRPipelineSpectrumVisualisationAssignmentMet24HN-NRestraintGenerationStructureCalculationBindingStudiesDynamicsValidation

NMRPipelineSpectrumVisualisationAssignmentMet24HN-NRestraintGenerationStructureCalculationBindingStudiesDynamicsValidation

ReadinginSpectraAzaraBrukerFelixNMRPipeNMRViewUCSFVarianFactorisedExperimentTypesExperimentTypesExperimentTypesWindowsEach

window

hasadefined

setofisotope

axescan

show

any

spectrum

whichhasthose

axes1H15N1H15N13CHSQC1HSQC2HNCOHNCAWindowsWindowsWindowsWindowsMarksRulersStripsStripsStripsEditingSpectraGeneralOptionsMouseUsageLeft-click+Shift(+drag) addtotheselectionLeft-click+Shift+Ctrl+drag pickpeaksMiddle-click+drag movethespectrumaroundMiddle-click+Shift+dragup/down zoomin/outMiddle-click+Ctrl+drag zoominondraggedregionMiddle-click+dragedgeofz-scrollbar in/decreaseplanethicknessRight-click menuwithvariousoptionsMouse-wheel zoominoroutMouse-wheel+Ctrl movethroughz-planesRightMouseMenuNMRPipelineSpectrumVisualisationAssignmentMet24HN-NRestraintGenerationStructureCalculationBindingStudiesDynamicsValidation

MolecularSystemAtomBrowserPeakListsPeakListsAssignment

PanelLinkSequentialSpinSystemsLinkSequentialSpinSystemsLabellingSchemesLabellingSchemesLabellingSchemesLabellingSchemesLabellingSchemesLabellingSchemesResonancesSpinSystemsTentativeAssignmentsBMRBReferenceChemicalShiftsQualityReportsQualityReportsAssignmentGraphNMRPipelineSpectrumVisualisationAssignmentMet24HN-NRestraintGenerationStructureCalculationBindingStudiesDynamicsValidation

DistanceRestraintsRestraintListsDANGLE–DihedralAngleRestraintsNMRPipelineSpectrumVisualisationAssignmentMet24HN-NRestraintGenerationStructureCalculationBindingStudiesDynamicsValidation

FormatConverterEXTEND-NmrMDDProdecompAuremolCCPNmrARIAISDHaddock

CingBMRBDepositionARIANMRPipelineSpectrumVisualisationAssignmentMet24HN-NRestraintGenerationStructureCalculationBindingStudiesDynamicsValidation

StructureEnsemblesRamachandranPlotViolationsStructure

ViewerCingNMRPipelineSpectrumVisualisationAssignmentMet24HN-NRestraintGenerationStructureCalculationBindingStudiesDynamicsValidation

NMRSeriesDataAnalysisDataAnalysisDataAnalysisNMRPipelineSpectrumVisualisationAssignmentMet24HN-NRestraintGenerationStructureCalculationBindingStudiesDynamicsValidation

Thank

you!CambridgeTimStevensWayneBoucherRasmusFog

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