data_bmse000808
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000808
_Entry.Title D_allose
_Entry.Version_type update
_Entry.Submission_date 2011-07-27
_Entry.Accession_date 2011-07-27
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2011-07-27
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.21
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000808
_Entry.BMRB_internal_directory_name D_allose
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Entry_ID
1 Dan Bearden D. bmse000808
stop_
loop_
_Entry_src.ID
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 'National Institute of Standards and Technology, Hollings Marine Laboratory' NIST bmse000808
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2011-08-19 2011-07-27 original BMRB 'Original spectra from Birmingham' bmse000808
2 2011-09-09 2011-07-27 update BMRB 'Brought up to date with latest Dictionary' bmse000808
3 2011-12-08 2011-07-27 update BMRB 'Changing chemcomp name from D-allose for database consistency' bmse000808
4 2011-12-14 2011-07-27 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000808
5 2012-01-06 2011-07-27 update BMRB 'added spectrometer model and probe info' bmse000808
6 2012-09-13 2011-07-27 update BMRB 'Added PubChem SID 126596848 to database loop' bmse000808
7 2012-09-18 2011-07-27 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000808
8 2012-10-17 2011-07-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000808
9 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000808
10 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000808
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000808
_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. bmse000808 1
2 T. Barrett T. ? bmse000808 1
3 D. Benson D. A. bmse000808 1
4 S. Bryant S. H. bmse000808 1
5 K. Canese K. ? bmse000808 1
6 V. Chetvenin V. ? bmse000808 1
7 D. Church D. M. bmse000808 1
8 M. DiCuccio M. ? bmse000808 1
9 R. Edgar R. ? bmse000808 1
10 S. Federhen S. ? bmse000808 1
11 L. Geer L. Y. bmse000808 1
12 W. Helmberg W. ? bmse000808 1
13 Y. Kapustin Y. ? bmse000808 1
14 D. Kenton D. L. bmse000808 1
15 O. Khovayko O. ? bmse000808 1
16 D. Lipman D. J. bmse000808 1
17 T. Madden T. L. bmse000808 1
18 D. Maglott D. R. bmse000808 1
19 J. Ostell J. ? bmse000808 1
20 K. Pruitt K. D. bmse000808 1
21 G. Schuler G. D. bmse000808 1
22 L. Schriml L. M. bmse000808 1
23 E. Sequeira E. ? bmse000808 1
24 S. Sherry S. T. bmse000808 1
25 K. Sirotkin K. ? bmse000808 1
26 A. Souvorov A. ? bmse000808 1
27 G. Starchenko G. ? bmse000808 1
28 T. Suzek T. O. bmse000808 1
29 R. Tatusov R. ? bmse000808 1
30 T. Tatusova T. A. bmse000808 1
31 L. Bagner L. ? bmse000808 1
32 E. Yaschenko E. ? bmse000808 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000808
_Assembly.ID 1
_Assembly.Name D-Allose
_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 D_allose 1 $D_allose yes native no no bmse000808 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_D_allose
_Entity.Sf_category entity
_Entity.Sf_framecode D_allose
_Entity.Entry_ID bmse000808
_Entity.ID 1
_Entity.Name D-allose
_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 bmse000808 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 bmse000808
_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 $D_allose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000808 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 bmse000808
_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 $D_allose 'chemical synthesis' bmse000808 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 bmse000808
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name D-Allose
_Chem_comp.Type non-polymer
_Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C6 H12 O6'
_Chem_comp.Formula_weight 180.1558800000
_Chem_comp.Formula_mono_iso_wt_nat 180.063388118
_Chem_comp.Formula_mono_iso_wt_13C 186.083517145
_Chem_comp.Formula_mono_iso_wt_15N 180.063388118
_Chem_comp.Formula_mono_iso_wt_13C_15N 186.083517145
_Chem_comp.Image_file_name bmse000808.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000808.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
D-Allose synonym bmse000808 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/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1
;
INCHI na na bmse000808 1
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 INCHI ALATIS 3.003 bmse000808 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
(3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol IUPAC bmse000808 1
(3R,4R,5R,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol IUPAC_TRADITIONAL bmse000808 1
(3R,4R,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_CAS bmse000808 1
(3R,4R,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_OPENEYE bmse000808 1
(3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol IUPAC_SYSTEMATIC bmse000808 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
isomeric C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O bmse000808 1
canonical C(C1C(C(C(C(O1)O)O)O)O)O bmse000808 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
C2 C 5.1350 0.5000 1 bmse000808 1
C3 C 5.1350 -0.5000 2 bmse000808 1
O12 O 4.2690 1.0000 3 bmse000808 1
C1 C 6.0010 1.0000 4 bmse000808 1
C4 C 4.2690 -1.0000 5 bmse000808 1
O8 O 6.0010 -1.0000 6 bmse000808 1
C6 C 3.4030 0.5000 7 bmse000808 1
O7 O 6.0010 2.0000 8 bmse000808 1
C5 C 3.4030 -0.5000 9 bmse000808 1
O9 O 4.2690 -2.0000 10 bmse000808 1
O11 O 2.5369 1.0000 11 bmse000808 1
O10 O 2.5369 -1.0000 12 bmse000808 1
H15 H 5.1350 1.1200 13 bmse000808 1
H16 H 5.1350 -1.1200 14 bmse000808 1
H13 H 6.2131 0.4174 15 bmse000808 1
H14 H 6.6116 1.1077 16 bmse000808 1
H17 H 4.8059 -1.3100 17 bmse000808 1
H21 H 6.5380 -0.6900 18 bmse000808 1
H19 H 2.8660 0.1900 19 bmse000808 1
H20 H 6.5380 2.3100 20 bmse000808 1
H18 H 3.4030 -1.1200 21 bmse000808 1
H22 H 3.7321 -2.3100 22 bmse000808 1
H24 H 2.5369 1.6200 23 bmse000808 1
H23 H 2.0000 -0.6900 24 bmse000808 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
C2 C1 BMRB bmse000808 1
C3 C2 BMRB bmse000808 1
O12 O3 BMRB bmse000808 1
C1 C4 BMRB bmse000808 1
C4 C5 BMRB bmse000808 1
O8 O6 BMRB bmse000808 1
C6 C7 BMRB bmse000808 1
O7 O8 BMRB bmse000808 1
C5 C9 BMRB bmse000808 1
O9 O10 BMRB bmse000808 1
O11 O11 BMRB bmse000808 1
O10 O12 BMRB bmse000808 1
H15 H13 BMRB bmse000808 1
H16 H14 BMRB bmse000808 1
H13 H15 BMRB bmse000808 1
H14 H16 BMRB bmse000808 1
H17 H17 BMRB bmse000808 1
H21 H18 BMRB bmse000808 1
H19 H19 BMRB bmse000808 1
H20 H20 BMRB bmse000808 1
H18 H21 BMRB bmse000808 1
H22 H22 BMRB bmse000808 1
H24 H23 BMRB bmse000808 1
H23 H24 BMRB bmse000808 1
C2 C2 ALATIS bmse000808 1
C3 C3 ALATIS bmse000808 1
O12 O12 ALATIS bmse000808 1
C1 C1 ALATIS bmse000808 1
C4 C4 ALATIS bmse000808 1
O8 O8 ALATIS bmse000808 1
C6 C6 ALATIS bmse000808 1
O7 O7 ALATIS bmse000808 1
C5 C5 ALATIS bmse000808 1
O9 O9 ALATIS bmse000808 1
O11 O11 ALATIS bmse000808 1
O10 O10 ALATIS bmse000808 1
H15 H15 ALATIS bmse000808 1
H16 H16 ALATIS bmse000808 1
H13 H13 ALATIS bmse000808 1
H14 H14 ALATIS bmse000808 1
H17 H17 ALATIS bmse000808 1
H21 H21 ALATIS bmse000808 1
H19 H19 ALATIS bmse000808 1
H20 H20 ALATIS bmse000808 1
H18 H18 ALATIS bmse000808 1
H22 H22 ALATIS bmse000808 1
H24 H24 ALATIS bmse000808 1
H23 H23 ALATIS bmse000808 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 C2 C3 bmse000808 1
2 covalent SING C2 O12 bmse000808 1
3 covalent SING C2 C1 bmse000808 1
4 covalent SING C2 H15 bmse000808 1
5 covalent SING C3 C4 bmse000808 1
6 covalent SING C3 O8 bmse000808 1
7 covalent SING C3 H16 bmse000808 1
8 covalent SING O12 C6 bmse000808 1
9 covalent SING C1 O7 bmse000808 1
10 covalent SING C1 H13 bmse000808 1
11 covalent SING C1 H14 bmse000808 1
12 covalent SING C4 C5 bmse000808 1
13 covalent SING C4 O9 bmse000808 1
14 covalent SING C4 H17 bmse000808 1
15 covalent SING O8 H21 bmse000808 1
16 covalent SING C6 C5 bmse000808 1
17 covalent SING C6 O11 bmse000808 1
18 covalent SING C6 H19 bmse000808 1
19 covalent SING O7 H20 bmse000808 1
20 covalent SING C5 O10 bmse000808 1
21 covalent SING C5 H18 bmse000808 1
22 covalent SING O9 H22 bmse000808 1
23 covalent SING O11 H24 bmse000808 1
24 covalent SING O10 H23 bmse000808 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 126596848 sid D-Allose 'matching entry' bmse000808 1
no PubChem 4657 sid D-Allose 'matching entry' bmse000808 1
no PubChem 439507 cid D-Allose 'matching entry' bmse000808 1
no KEGG C01487 'compound ID' D-Allose 'matching entry' bmse000808 1
no 'CAS Registry' 2595-97-3 'registry number' D-Allose 'matching entry' bmse000808 1
no CHEBI 17393 ? D-Allose 'matching entry' bmse000808 1
no PDB ALL 'Chemical Component' D-Allose 'matching entry' bmse000808 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 bmse000808 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000808
_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 D-allose 'natural abundance' 1 $D_allose Solute 20 mM sigma D-allose bmse000808 1
2 D2O ? ? ? Solvent 100 % ? ? bmse000808 1
3 'sodium phosphate' ? ? ? Buffer 200 mM ? ? bmse000808 1
4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000808 1
5 DSS ? ? ? Reference 500 uM ? ? bmse000808 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 bmse000808
_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 bmse000808 1
temperature 298 K bmse000808 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000808
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000808 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000808 1
Processing bmse000808 1
'Data analysis' bmse000808 1
'Peak picking' bmse000808 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_700
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_700
_NMR_spectrometer.Entry_ID bmse000808
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Avance II'
_NMR_spectrometer.Field_strength 700
save_
save_TCI_cryoprobe
_NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe
_NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe
_NMR_spectrometer_probe.Entry_ID bmse000808
_NMR_spectrometer_probe.ID 1
_NMR_spectrometer_probe.Details 'single z-axis gradient'
_NMR_spectrometer_probe.Manufacturer Bruker
_NMR_spectrometer_probe.Model 'TCI CryoProbe'
_NMR_spectrometer_probe.Diameter 5
loop_
_NMR_probe.Type
_NMR_probe.Entry_ID
_NMR_probe.NMR_spectrometer_probe_ID
Cryoprobe bmse000808 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000808
_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 '2D J-resolved 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000808 1
2 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000808 1
3 '1D 1H, NOESY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000808 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_1H_JRES text/directory nmr/set01/ 'NMR experiment directory' bmse000808 1
1 00.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000808 1
2 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000808 1
2 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000808 1
2 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000808 1
3 1H_NOESY text/directory nmr/set01/ 'NMR experiment directory' bmse000808 1
3 00.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000808 1
3 01.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000808 1
3 02.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000808 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 bmse000808
_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 bmse000808 1
C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000808 1
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