data_bmse000863
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000863
_Entry.Title taurine
_Entry.Version_type update
_Entry.Submission_date 2011-11-08
_Entry.Accession_date 2011-11-14
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2011-11-14
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.7
_Entry.Original_NMR_STAR_version 3.1.1.7
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000863
_Entry.BMRB_internal_directory_name taurine
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Francisca Jofre F. ? bmse000863
2 Mark Anderson M. E. bmse000863
3 John Markley J. L. bmse000863
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000863
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2011-11-14 2011-11-08 original BMRB 'Original spectra from MMC' bmse000863
2 . . 2011-12-08 2011-11-08 update BMRB 'Changing chemcomp name from taurine for database consistency' bmse000863
3 . . 2011-12-14 2011-11-08 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000863
4 . . 2012-09-13 2011-11-08 update BMRB 'Added PubChem SID 126596903 to database loop' bmse000863
5 . . 2012-10-17 2011-11-08 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000863
6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000863
7 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000863
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000863
_Citation.ID 1
_Citation.Class 'reference citation'
_Citation.PubMed_ID 17170002
_Citation.Title 'Database resources of the National Center for Biotechnology Information.'
_Citation.Status published
_Citation.Type internet
_Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/
_Citation.Year 2006
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 D. Wheeler D. L. bmse000863 1
2 T. Barrett T. ? bmse000863 1
3 D. Benson D. A. bmse000863 1
4 S. Bryant S. H. bmse000863 1
5 K. Canese K. ? bmse000863 1
6 V. Chetvenin V. ? bmse000863 1
7 D. Church D. M. bmse000863 1
8 M. DiCuccio M. ? bmse000863 1
9 R. Edgar R. ? bmse000863 1
10 S. Federhen S. ? bmse000863 1
11 L. Geer L. Y. bmse000863 1
12 W. Helmberg W. ? bmse000863 1
13 Y. Kapustin Y. ? bmse000863 1
14 D. Kenton D. L. bmse000863 1
15 O. Khovayko O. ? bmse000863 1
16 D. Lipman D. J. bmse000863 1
17 T. Madden T. L. bmse000863 1
18 D. Maglott D. R. bmse000863 1
19 J. Ostell J. ? bmse000863 1
20 K. Pruitt K. D. bmse000863 1
21 G. Schuler G. D. bmse000863 1
22 L. Schriml L. M. bmse000863 1
23 E. Sequeira E. ? bmse000863 1
24 S. Sherry S. T. bmse000863 1
25 K. Sirotkin K. ? bmse000863 1
26 A. Souvorov A. ? bmse000863 1
27 G. Starchenko G. ? bmse000863 1
28 T. Suzek T. O. bmse000863 1
29 R. Tatusov R. ? bmse000863 1
30 T. Tatusova T. A. bmse000863 1
31 L. Bagner L. ? bmse000863 1
32 E. Yaschenko E. ? bmse000863 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000863
_Assembly.ID 1
_Assembly.Name Taurine
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not reported'
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 taurine 1 $taurine yes native no no bmse000863 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_taurine
_Entity.Sf_category entity
_Entity.Sf_framecode taurine
_Entity.Entry_ID bmse000863
_Entity.ID 1
_Entity.Name taurine
_Entity.Type non-polymer
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Paramagnetic no
_Entity.Thiol_state 'not reported'
loop_
_Entity_comp_index.ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 $chem_comp_1 bmse000863 1
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID bmse000863
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $taurine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000863 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID bmse000863
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Production_method
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $taurine 'chemical synthesis' bmse000863 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1
_Chem_comp.Entry_ID bmse000863
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name Taurine
_Chem_comp.Type non-polymer
_Chem_comp.InChI_code InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C2 H7 N O3 S'
_Chem_comp.Formula_weight 125.1468800000
_Chem_comp.Formula_mono_iso_wt_nat 125.014663786
_Chem_comp.Formula_mono_iso_wt_13C 127.021373462
_Chem_comp.Formula_mono_iso_wt_15N 126.011698679
_Chem_comp.Formula_mono_iso_wt_13C_15N 128.018408355
_Chem_comp.Image_file_name bmse000863.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000863.mol
_Chem_comp.Struct_file_format mol
loop_
_Chem_comp_common_name.Name
_Chem_comp_common_name.Type
_Chem_comp_common_name.Entry_ID
_Chem_comp_common_name.Comp_ID
O-Due synonym bmse000863 1
'Taurina [Spanish]' synonym bmse000863 1
L-Taurine synonym bmse000863 1
2-Sulfoethylamine synonym bmse000863 1
'Taurinum [Latin]' synonym bmse000863 1
'Aminoethanesulfonic acid' synonym bmse000863 1
'Aminoethylsulfonic acid' synonym bmse000863 1
Taurine synonym bmse000863 1
'2-Aminoethanesulfonic acid' synonym bmse000863 1
'beta-Aminoethylsulfonic acid' synonym bmse000863 1
'Ethanesulfonic acid, 2-amino-' synonym bmse000863 1
Tauphon synonym bmse000863 1
TAURINE synonym bmse000863 1
'Taurine [INN]' synonym bmse000863 1
'2-Aminoethylsulfonic acid' synonym bmse000863 1
stop_
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHI na na bmse000863 1
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHI ALATIS 3.003 bmse000863 1
stop_
loop_
_Chem_comp_systematic_name.Name
_Chem_comp_systematic_name.Naming_system
_Chem_comp_systematic_name.Entry_ID
_Chem_comp_systematic_name.Comp_ID
'2-aminoethanesulfonic acid' IUPAC bmse000863 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
isomeric C(CS(=O)(=O)O)N bmse000863 1
canonical C(CS(=O)(=O)O)N bmse000863 1
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
S7 S 3.4030 -0.1270 1 bmse000863 1
C2 C 4.2690 0.3730 2 bmse000863 1
O4 O 2.9030 0.7390 3 bmse000863 1
O5 O 3.9030 -0.9930 4 bmse000863 1
O6 O 2.5369 -0.6270 5 bmse000863 1
N3 N 6.0010 0.3730 6 bmse000863 1
C1 C 5.1350 -0.1270 7 bmse000863 1
H10 H 4.6675 0.8480 8 bmse000863 1
H11 H 3.8705 0.8480 9 bmse000863 1
H14 H 2.0000 -0.3170 10 bmse000863 1
H12 H 6.5380 0.0630 11 bmse000863 1
H13 H 6.0010 0.9930 12 bmse000863 1
H8 H 4.7365 -0.6019 13 bmse000863 1
H9 H 5.5335 -0.6019 14 bmse000863 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
S7 S1 BMRB bmse000863 1
C2 C2 BMRB bmse000863 1
O4 O3 BMRB bmse000863 1
O5 O4 BMRB bmse000863 1
O6 O5 BMRB bmse000863 1
N3 N6 BMRB bmse000863 1
C1 C7 BMRB bmse000863 1
H10 H8 BMRB bmse000863 1
H11 H9 BMRB bmse000863 1
H14 H10 BMRB bmse000863 1
H12 H11 BMRB bmse000863 1
H13 H12 BMRB bmse000863 1
H8 H13 BMRB bmse000863 1
H9 H14 BMRB bmse000863 1
S7 S7 ALATIS bmse000863 1
C2 C2 ALATIS bmse000863 1
O4 O4 ALATIS bmse000863 1
O5 O5 ALATIS bmse000863 1
O6 O6 ALATIS bmse000863 1
N3 N3 ALATIS bmse000863 1
C1 C1 ALATIS bmse000863 1
H10 H10 ALATIS bmse000863 1
H11 H11 ALATIS bmse000863 1
H14 H14 ALATIS bmse000863 1
H12 H12 ALATIS bmse000863 1
H13 H13 ALATIS bmse000863 1
H8 H8 ALATIS bmse000863 1
H9 H9 ALATIS bmse000863 1
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 covalent SING S7 C2 bmse000863 1
2 covalent DOUB S7 O4 bmse000863 1
3 covalent DOUB S7 O5 bmse000863 1
4 covalent SING S7 O6 bmse000863 1
5 covalent SING C2 C1 bmse000863 1
6 covalent SING C2 H10 bmse000863 1
7 covalent SING C2 H11 bmse000863 1
8 covalent SING O6 H14 bmse000863 1
9 covalent SING N3 C1 bmse000863 1
10 covalent SING N3 H12 bmse000863 1
11 covalent SING N3 H13 bmse000863 1
12 covalent SING C1 H8 bmse000863 1
13 covalent SING C1 H9 bmse000863 1
stop_
loop_
_Chem_comp_db_link.Author_supplied
_Chem_comp_db_link.Database_code
_Chem_comp_db_link.Accession_code
_Chem_comp_db_link.Accession_code_type
_Chem_comp_db_link.Entry_mol_name
_Chem_comp_db_link.Entry_relation_type
_Chem_comp_db_link.Entry_ID
_Chem_comp_db_link.Comp_ID
no PubChem 126596903 sid Taurine 'matching entry' bmse000863 1
no PubChem 150971 sid Taurine 'matching entry' bmse000863 1
no PubChem 1123 cid Taurine 'matching entry' bmse000863 1
no PubChem 3544 sid Taurine 'matching entry' bmse000863 1
no KEGG C00245 'compound ID' Taurine 'matching entry' bmse000863 1
no 'CAS Registry' 107-35-7 'registry number' Taurine 'matching entry' bmse000863 1
no 'CAS Registry' 91105-79-2 'registry number' Taurine 'matching entry' bmse000863 1
no CHEBI 15891 ? Taurine 'matching entry' bmse000863 1
no NSC 32428 ? Taurine 'matching entry' bmse000863 1
no EINECS 203-483-8 ? Taurine 'matching entry' bmse000863 1
no CCRIS 4721 ? Taurine 'matching entry' bmse000863 1
no 'FEMA No.' 3813 ? Taurine 'matching entry' bmse000863 1
no PDB TAU 'Chemical Component' Taurine 'matching entry' bmse000863 1
stop_
loop_
_Chem_comp_citation.Citation_ID
_Chem_comp_citation.Citation_label
_Chem_comp_citation.Entry_ID
_Chem_comp_citation.Comp_ID
1 $citation_1 bmse000863 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000863
_Sample.ID 1
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_units
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 Taurine 'natural abundance' 1 $taurine Solute 100 mM sigma Taurine bmse000863 1
2 D2O ? ? ? Solvent 100 % ? ? bmse000863 1
3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000863 1
4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000863 1
5 DSS ? ? ? Reference 0.1 % ? ? bmse000863 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID bmse000863
_Sample_condition_list.ID 1
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 7.4 pH bmse000863 1
temperature 298 K bmse000863 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000863
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000863 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000863 1
Processing bmse000863 1
'Data analysis' bmse000863 1
'Peak picking' bmse000863 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_DMX_600
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_600
_NMR_spectrometer.Entry_ID bmse000863
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Field_strength 600
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000863
_Experiment_list.ID 1
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000863 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000863 1
3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000863 1
4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000863 1
5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000863 1
6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000863 1
7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000863 1
stop_
loop_
_Experiment_file.Experiment_ID
_Experiment_file.Name
_Experiment_file.Type
_Experiment_file.Directory_path
_Experiment_file.Details
_Experiment_file.Entry_ID
_Experiment_file.Experiment_list_ID
1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000863 1
1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000863 1
1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000863 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000863 1
2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000863 1
2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000863 1
3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000863 1
4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000863 1
4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000863 1
4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000863 1
5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000863 1
5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000863 1
5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000863 1
6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000863 1
6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000863 1
6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000863 1
7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000863 1
7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000863 1
7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000863 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference
_Chem_shift_reference.Entry_ID bmse000863
_Chem_shift_reference.ID 1
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000863 1
C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000863 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peak_1H
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H
_Spectral_peak_list.Entry_ID bmse000863
_Spectral_peak_list.ID 1
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '1D 1H'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 9615.38461538462 bmse000863 1
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 bmse000863 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000863 1
2 bmse000863 1
3 bmse000863 1
4 bmse000863 1
5 bmse000863 1
6 bmse000863 1
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 7.24 Height bmse000863 1
2 15.00 Height bmse000863 1
3 9.66 Height bmse000863 1
4 9.31 Height bmse000863 1
5 14.42 Height bmse000863 1
6 6.84 Height bmse000863 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 3.4222 bmse000863 1
2 1 3.4112 bmse000863 1
3 1 3.4001 bmse000863 1
4 1 3.2633 bmse000863 1
5 1 3.2522 bmse000863 1
6 1 3.2412 bmse000863 1
stop_
save_