Dataset

GP 5-Myoglobin.noesy

This dataset contains NMR spectra obtained for the sample -GP 5-Myoglobin date: 2022-06-14T12:51:03.000Z isFt: true name: GP 5-Myoglobin/1 phc0: 65.14 phc1: 0 type: NMR Spectrum DECIM: 4120 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 21 nucleus: 1H reverse: false solvent: D2O dimension: 1 increment: 1.7331317715104286 isComplex: true probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 297.9995 spectrumSize: 16384 baseFrequency: 400.13 fieldStrength: 9.397691313082694 numberOfScans: 128 pulseSequence: noesygppr1d spectralWidth: 12.131922400573 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.0007210000000000004 frequencyOffset: 1881.1443729873645 originFrequency: 400.131881144373 pulseStrength90: 20833.333333333332 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-14T21:43:16.000Z isFt: true name: GP 5-Myoglobin/2 phc0: 67.4,0 phc1: 0,0 type: NMR Spectrum DECIM: 4120 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.8665658861910929 isComplex: false probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: null groupDelay: 9 temperature: 297.9999 spectrumSize: 8192,1024 baseFrequency: 400.13,400.13 fieldStrength: 9.397691313082694 numberOfScans: 256 pulseSequence: stebpgp1s19 spectralWidth: 12.1319224066753,9.91736514196476 numberOfPoints: 15 relaxationTime: 2 acquisitionTime: 0.0014420000000000027 frequencyOffset: 1880.9431080057948,1880.9431080057948 originFrequency: 400.131880943108,400.131880943108 pulseStrength90: 20833.333333333332 experimentNumber: 2 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0

Chemical Info

InChI	InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2
SMILES	C=CC1=C(C)C2=NC1=CC1=C(C)C(CCC(=O)O)=C(C=C3N=C(C=C4[N-]C(=C2)C(C=C)=C4C)C(C)=C3CCC(=O)O)[N-]1.[Fe+2]
InChI Key	KABFMIBPWCXCRK-UHFFFAOYSA-L

Data and Resources

GP 5-Myoglobin.noesyHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p65.s477.d2416
License URL	https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source	https://nmrxiv.org/D2416
Version
Author	Granzow B N, Repeta D J
Maintainer
Language	english
MetadataCreated	2025-02-03T15:44:33.169192
MetadataModified	2025-02-03T15:44:33.169198
MetadataPublished	2024-08-02 12:08:00

Field	Value
Measurement Technique	noesy
Measurement Variables	NMR solvent : D2O acquisition nucleus : 1H NMR spectrum by dimensionality : 1 NMR probe : Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) Temperature : 297.9995 K magnetic field strength : 9.397691313082694 Tesla number of scans : 128 scans nuclear magnetic resonance pulse sequence : noesygppr1d Spectral Width : 12.131922400573 number of data points : 8 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
26945	PubChem
PD046174	ProbesDrugs
162640511	PubChem
444097	PubChem
53629486	PubChem
4349	Guide to Pharmacology
4973	PubChem
444098	PubChem
The data in this table is sourced from UniChem at EBI.