data_bmse001142
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse001142
_Entry.Title
;
2-amino-3-hydroxybutanoic acid
;
_Entry.Type 'metabolite/natural product'
_Entry.Version_type original
_Entry.Submission_date 2016-02-16
_Entry.Accession_date 2016-02-17
_Entry.Last_release_date 2016-02-17
_Entry.Original_release_date 2016-02-17
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.92
_Entry.Original_NMR_STAR_version 3.1.1.92
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE001142
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Maria Nesterova M. . . bmse001142
2 Lawrence Clos L. J. II bmse001142
3 Christopher Stancic C. . . bmse001142
4 Mark Anderson M. E. . bmse001142
5 John Markley J. L. . bmse001142
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001142
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse001142
spectral_peak_list 5 bmse001142
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 4 bmse001142
'1H chemical shifts' 5 bmse001142
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2016-02-17 . original BMRB . bmse001142
2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001142
3 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001142
stop_
save_
###############
# Citations #
###############
save_citation_pubchem
_Citation.Sf_category citations
_Citation.Sf_framecode citation_pubchem
_Citation.Entry_ID bmse001142
_Citation.ID 1
_Citation.Class 'reference citation'
_Citation.DOI 10.1093/nar/gkl1031
_Citation.PubMed_ID 17170002
_Citation.Title
;
Database resources of the National Center for Biotechnology Information
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Nucleic Acids Res.'
_Citation.Journal_name_full 'Nucleic Acids Research'
_Citation.Journal_volume 35
_Citation.Journal_issue 'Database issue'
_Citation.Journal_ISSN 0305-1048
_Citation.Page_first D1
_Citation.Page_last D2
_Citation.Year 2007
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 David Wheeler D. L. bmse001142 1
2 Tanya Barrett T. . bmse001142 1
3 Dennis Benson D. A. bmse001142 1
4 Stephen Bryant S. H. bmse001142 1
5 Kathi Canese K. . bmse001142 1
6 Vyacheslav Chetvenin V. . bmse001142 1
7 Deanna Church D. M. bmse001142 1
8 Michael DiCuccio M. . bmse001142 1
9 Ron Edgar R. . bmse001142 1
10 Scott Federhen S. . bmse001142 1
11 Lewis Geer L. Y. bmse001142 1
13 Yuri Kapustin Y. . bmse001142 1
14 Oleg Khovayko O. . bmse001142 1
15 David Landsman D. . bmse001142 1
16 David Lipman D. J. bmse001142 1
17 Thomas Madden T. L. bmse001142 1
18 Donna Maglott D. R. bmse001142 1
19 James Ostell J. . bmse001142 1
20 Vadim Miller V. . bmse001142 1
21 Kim Pruitt K. D. bmse001142 1
22 Gregory Schuler G. D. bmse001142 1
23 Edwin Sequeira E. . bmse001142 1
24 Steven Sherry S. T. bmse001142 1
25 Karl Sirotkin K. . bmse001142 1
26 Alexandre Souvorov A. . bmse001142 1
27 Grigory Starchenko G. . bmse001142 1
28 Roman Tatusov R. L. bmse001142 1
29 Tatiana Tatusova T. A. bmse001142 1
30 Lukas Wagner L. . bmse001142 1
31 Eugene Yaschenko E. . bmse001142 1
stop_
save_
save_citation_nmrbot
_Citation.Sf_category citations
_Citation.Sf_framecode citation_nmrbot
_Citation.Entry_ID bmse001142
_Citation.ID 2
_Citation.Class 'reference citation'
_Citation.DOI 10.1007/s11306-012-0490-9
_Citation.PubMed_ID PMC3651530
_Citation.Title
;
NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Metabolomics
_Citation.Journal_name_full Metabolomics
_Citation.Journal_volume 9
_Citation.Journal_issue 3
_Citation.Journal_ISSN 1573-3882
_Citation.Page_first 558
_Citation.Page_last 563
_Citation.Year 2013
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Lawrence Clos L. J. II bmse001142 2
2 M Jofre M. F. . bmse001142 2
3 James Ellinger J. J. . bmse001142 2
4 William Westler W. M. . bmse001142 2
5 John Markley J. L. . bmse001142 2
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID bmse001142
_Assembly.ID 1
_Assembly.Name '2-amino-3-hydroxybutanoic acid'
_Assembly.Number_of_components 1
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not present'
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 '2-amino-3-hydroxybutanoic acid' 1 $entity_1 yes native no no bmse001142 1
stop_
loop_
_Atom.Assembly_atom_ID
_Atom.Entity_assembly_ID
_Atom.Entity_ID
_Atom.Comp_index_ID
_Atom.Seq_ID
_Atom.Comp_ID
_Atom.Atom_ID
_Atom.Type_symbol
_Atom.Entry_ID
_Atom.Assembly_ID
1 1 1 1 1 BMET001142 O6 O bmse001142 1
2 1 1 1 1 BMET001142 O7 O bmse001142 1
3 1 1 1 1 BMET001142 O8 O bmse001142 1
4 1 1 1 1 BMET001142 N5 N bmse001142 1
5 1 1 1 1 BMET001142 C2 C bmse001142 1
6 1 1 1 1 BMET001142 C3 C bmse001142 1
7 1 1 1 1 BMET001142 C1 C bmse001142 1
8 1 1 1 1 BMET001142 C4 C bmse001142 1
9 1 1 1 1 BMET001142 H16 H bmse001142 1
10 1 1 1 1 BMET001142 H17 H bmse001142 1
11 1 1 1 1 BMET001142 H14 H bmse001142 1
12 1 1 1 1 BMET001142 H15 H bmse001142 1
13 1 1 1 1 BMET001142 H12 H bmse001142 1
14 1 1 1 1 BMET001142 H13 H bmse001142 1
15 1 1 1 1 BMET001142 H11 H bmse001142 1
16 1 1 1 1 BMET001142 H9 H bmse001142 1
17 1 1 1 1 BMET001142 H10 H bmse001142 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID bmse001142
_Entity.ID 1
_Entity.Name '2-amino-3-hydroxybutanoic acid'
_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.Nonpolymer_comp_ID BMET001142
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Formula_weight 119.11916
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 BMET001142 $chem_comp_1 bmse001142 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 bmse001142
_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.Genus
_Entity_natural_src.Species
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001142 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 bmse001142
_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 $entity_1 'chemical synthesis' bmse001142 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 bmse001142
_Chem_comp.ID BMET001142
_Chem_comp.Provenance BMRB
_Chem_comp.Name '2-amino-3-hydroxybutanoic acid'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code BMET001142
_Chem_comp.Initial_date 2016-02-16
_Chem_comp.Number_atoms_all 17
_Chem_comp.Number_atoms_nh 8
_Chem_comp.InChI_code InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula C4H9NO3
_Chem_comp.Formula_weight 119.11916
_Chem_comp.Formula_mono_iso_wt_nat 119.058243153
_Chem_comp.Formula_mono_iso_wt_13C 123.071662505
_Chem_comp.Formula_mono_iso_wt_15N 120.055278046
_Chem_comp.Formula_mono_iso_wt_13C_15N 124.068697398
_Chem_comp.Image_file_name bmse001142.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse001142.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
L-allo-Threonine name bmse001142 BMET001142
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
AYFVYJQAPQTCCC-HRFVKAFMSA-N INCHI_KEY OpenBabel 2.3.2 bmse001142 BMET001142
AYFVYJQAPQTCCC-HRFVKAFMSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001142 BMET001142
AYFVYJQAPQTCCC-HRFVKAFMSA-N INCHI_KEY RDKit 2015.09.2 bmse001142 BMET001142
CC(C(C(=O)O)N)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001142 BMET001142
CC(O)C(N)C(=O)O SMILES_CANONICAL RDKit 2015.09.2 bmse001142 BMET001142
C[C@@H]([C@@H](C(=O)O)N)O SMILES OpenBabel 2.3.2 bmse001142 BMET001142
C[C@@H]([C@@H](C(=O)O)N)O SMILES_CANONICAL OpenBabel 2.3.2 bmse001142 BMET001142
C[C@@H]([C@@H](C(=O)O)N)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001142 BMET001142
C[C@H](O)[C@H](N)C(=O)O SMILES_ISOMERIC RDKit 2015.09.2 bmse001142 BMET001142
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 INCHI OpenBabel 2.3.2 bmse001142 BMET001142
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 INCHI PUBCHEM_IUPAC na bmse001142 BMET001142
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 INCHI RDKit 2015.09.2 bmse001142 BMET001142
OC(C(N)C(O)=O)C SMILES RDKit 2015.09.2 bmse001142 BMET001142
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 INCHI ALATIS 1.0 bmse001142 BMET001142
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(2S,3S)-2-amino-3-hydroxy-butanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001142 BMET001142
'(2S,3S)-2-amino-3-hydroxy-butyric acid' PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001142 BMET001142
'(2S,3S)-2-amino-3-hydroxybutanoic acid' PUBCHEM_IUPAC_CAS_NAME na na bmse001142 BMET001142
'(2S,3S)-2-amino-3-hydroxybutanoic acid' PUBCHEM_IUPAC_NAME na na bmse001142 BMET001142
'(2S,3S)-2-amino-3-hydroxybutanoic acid' 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001142 BMET001142
'(2S,3S)-2-azanyl-3-oxidanyl-butanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001142 BMET001142
'2-amino-3-hydroxybutanoic acid' 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001142 BMET001142
ALLO-THREONINE 'SYSTEMATIC NAME' na na bmse001142 BMET001142
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Aromatic_flag
_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
O6 O N 0 no 6.001 -0.095 1 bmse001142 BMET001142
O7 O N 0 no 2.5369 -0.095 2 bmse001142 BMET001142
O8 O N 0 no 3.403 1.405 3 bmse001142 BMET001142
N5 N N 0 no 4.269 -1.095 4 bmse001142 BMET001142
C2 C S 0 no 5.135 0.405 5 bmse001142 BMET001142
C3 C S 0 no 4.269 -0.095 6 bmse001142 BMET001142
C1 C N 0 no 5.135 1.405 7 bmse001142 BMET001142
C4 C N 0 no 3.403 0.405 8 bmse001142 BMET001142
H16 H N 0 no 4.8059 -0.405 9 bmse001142 BMET001142
H17 H N 0 no 5.135 -0.215 10 bmse001142 BMET001142
H14 H N 0 no 5.755 1.405 11 bmse001142 BMET001142
H15 H N 0 no 5.135 2.025 12 bmse001142 BMET001142
H12 H N 0 no 4.515 1.405 13 bmse001142 BMET001142
H13 H N 0 no 3.732 -1.405 14 bmse001142 BMET001142
H11 H N 0 no 4.8059 -1.405 15 bmse001142 BMET001142
H9 H N 0 no 6.538 0.215 16 bmse001142 BMET001142
H10 H N 0 no 2.0 0.215 17 bmse001142 BMET001142
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.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 covalent SING C2 O6 no N 1 bmse001142 BMET001142
2 covalent SING O6 H9 no N 2 bmse001142 BMET001142
3 ester SING O7 C4 no N 3 bmse001142 BMET001142
4 covalent SING O7 H10 no N 4 bmse001142 BMET001142
5 carbonyl DOUB O8 C4 no N 5 bmse001142 BMET001142
6 covalent SING C3 N5 no N 6 bmse001142 BMET001142
7 covalent SING N5 H13 no N 7 bmse001142 BMET001142
8 covalent SING N5 H11 no N 8 bmse001142 BMET001142
9 covalent SING C2 C3 no N 9 bmse001142 BMET001142
10 covalent SING C2 C1 no N 10 bmse001142 BMET001142
11 covalent SING C2 H17 no N 11 bmse001142 BMET001142
12 covalent SING C3 C4 no N 12 bmse001142 BMET001142
13 covalent SING C3 H16 no N 13 bmse001142 BMET001142
14 covalent SING C1 H14 no N 14 bmse001142 BMET001142
15 covalent SING C1 H15 no N 15 bmse001142 BMET001142
16 covalent SING C1 H12 no N 16 bmse001142 BMET001142
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_details
_Chem_comp_db_link.Entry_ID
_Chem_comp_db_link.Comp_ID
yes MMCD cq_03096 . . bmse001142 BMET001142
yes PDB ALO comp_id 'Ligand/non-standard residue in PDB Ligand Expo' bmse001142 BMET001142
yes PubChem 99289 cid . bmse001142 BMET001142
stop_
loop_
_Chem_comp_citation.Citation_ID
_Chem_comp_citation.Citation_label
_Chem_comp_citation.Entry_ID
_Chem_comp_citation.Comp_ID
1 $citation_pubchem bmse001142 BMET001142
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse001142
_Sample.ID 1
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_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.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 '2-amino-3-hydroxybutanoic acid' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich L-allo-Threonine '210269 Aldrich' bmse001142 1
2 D2O . . . . . solvent 100.0 % . . . bmse001142 1
3 DSS . . . . . reference 0.01 mg/mL . . . bmse001142 1
4 'sodium phosphate' . . . . . buffer 50 mM . . . bmse001142 1
5 'sodium azide' . . . . . cytocide 500 uM . . . bmse001142 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 bmse001142
_Sample_condition_list.ID 1
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 7.4 0.37 pH bmse001142 1
pressure 1 . atm bmse001142 1
temperature 298 0.1 K bmse001142 1
stop_
save_
############################
# Computer software used #
############################
save_software_topspin
_Software.Sf_category software
_Software.Sf_framecode software_topspin
_Software.Entry_ID bmse001142
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001142 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection bmse001142 1
'data analysis' bmse001142 1
'peak picking' bmse001142 1
processing bmse001142 1
stop_
save_
save_software_nmrbot
_Software.Sf_category software
_Software.Sf_framecode software_nmrbot
_Software.Entry_ID bmse001142
_Software.ID 2
_Software.Name NMRbot
_Software.Version 20131212
loop_
_Vendor.Name
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001142 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection bmse001142 2
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $citation_nmrbot bmse001142 2
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_kerry
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode kerry
_NMR_spectrometer.Entry_ID bmse001142
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details 'equipped with SampleJet automated sample changer'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Avance III'
_NMR_spectrometer.Field_strength 500
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse001142
_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 $kerry bmse001142 1
2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001142 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001142 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001142 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001142 1
6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001142 1
8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001142 1
9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001142 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001142 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 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001142 1
1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001142 1
1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001142 1
2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001142 1
2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001142 1
3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001142 1
3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001142 1
3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001142 1
4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001142 1
4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001142 1
4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001142 1
5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001142 1
5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001142 1
5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001142 1
6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001142 1
6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001142 1
6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001142 1
8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001142 1
8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001142 1
9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001142 1
9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001142 1
10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001142 1
10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001142 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_ref_set01
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_ref_set01
_Chem_shift_reference.Entry_ID bmse001142
_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
C 13 DSS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001142 1
H 1 DSS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001142 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chem_shift_set01
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_set01
_Assigned_chem_shift_list.Entry_ID bmse001142
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref_set01
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '1D 1H' 1 $sample_1 bmse001142 1
2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001142 1
3 '1D 13C' 1 $sample_1 bmse001142 1
4 '1D DEPT90' 1 $sample_1 bmse001142 1
5 '1D DEPT135' 1 $sample_1 bmse001142 1
6 '2D 1H-13C HSQC' 1 $sample_1 bmse001142 1
8 '2D 1H-13C HMBC' 1 $sample_1 bmse001142 1
9 '2D 1H-1H COSY' 1 $sample_1 bmse001142 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001142 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_topspin bmse001142 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 5 1 1 1 BMET001142 C2 C 13 68.1157 1 bmse001142 1
2 6 1 1 1 BMET001142 C3 C 13 62.4309 1 bmse001142 1
3 7 1 1 1 BMET001142 C1 C 13 18.9506 1 bmse001142 1
4 8 1 1 1 BMET001142 C4 C 13 174.7141 1 bmse001142 1
5 9 1 1 1 BMET001142 H16 H 1 3.8265 1 bmse001142 1
6 10 1 1 1 BMET001142 H17 H 1 4.3559 1 bmse001142 1
7 11 1 1 1 BMET001142 H14 H 1 1.196 1 bmse001142 1
8 12 1 1 1 BMET001142 H15 H 1 1.196 1 bmse001142 1
9 13 1 1 1 BMET001142 H12 H 1 1.196 1 bmse001142 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_1H_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01
_Spectral_peak_list.Entry_ID bmse001142
_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
_Spectral_peak_list.Details 'F1: 1H'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 16.03 ppm bmse001142 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_topspin bmse001142 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001142 1
2 bmse001142 1
3 bmse001142 1
4 bmse001142 1
5 bmse001142 1
6 bmse001142 1
7 bmse001142 1
8 bmse001142 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 1.65 'relative height' bmse001142 1
2 1.72 'relative height' bmse001142 1
3 1.67 'relative height' bmse001142 1
4 1.71 'relative height' bmse001142 1
5 4.17 'relative height' bmse001142 1
6 4.03 'relative height' bmse001142 1
7 15.00 'relative height' bmse001142 1
8 14.96 'relative height' bmse001142 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 4.3638 bmse001142 1
2 1 4.3560 bmse001142 1
3 1 4.3505 bmse001142 1
4 1 4.3427 bmse001142 1
5 1 3.8316 bmse001142 1
6 1 3.8238 bmse001142 1
7 1 1.2031 bmse001142 1
8 1 1.1898 bmse001142 1
stop_
save_
save_spectral_peaks_1D_13C_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01
_Spectral_peak_list.Entry_ID bmse001142
_Spectral_peak_list.ID 3
_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 3
_Spectral_peak_list.Experiment_name '1D 13C'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 236.77 ppm bmse001142 3
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_topspin bmse001142 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001142 3
2 bmse001142 3
3 bmse001142 3
4 bmse001142 3
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 6.09 'relative height' bmse001142 3
2 14.69 'relative height' bmse001142 3
3 12.54 'relative height' bmse001142 3
4 15.00 'relative height' bmse001142 3
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 1 174.7141 bmse001142 3
2 1 68.1085 bmse001142 3
3 1 62.4053 bmse001142 3
4 1 18.9699 bmse001142 3
stop_
loop_
_Assigned_spectral_transition.Spectral_transition_ID
_Assigned_spectral_transition.Spectral_dim_ID
_Assigned_spectral_transition.Assembly_atom_ID
_Assigned_spectral_transition.Val
_Assigned_spectral_transition.Assigned_chem_shift_list_ID
_Assigned_spectral_transition.Atom_chem_shift_ID
_Assigned_spectral_transition.Entity_assembly_ID
_Assigned_spectral_transition.Entity_ID
_Assigned_spectral_transition.Comp_index_ID
_Assigned_spectral_transition.Comp_ID
_Assigned_spectral_transition.Atom_ID
_Assigned_spectral_transition.Entry_ID
_Assigned_spectral_transition.Spectral_peak_list_ID
1 1 8 174.7141 1 4 1 1 1 BMET001142 C4 bmse001142 3
2 1 5 68.1085 1 1 1 1 1 BMET001142 C2 bmse001142 3
3 1 6 62.4053 1 2 1 1 1 BMET001142 C3 bmse001142 3
4 1 7 18.9699 1 3 1 1 1 BMET001142 C1 bmse001142 3
stop_
save_
save_spectral_peaks_1D_DEPT90_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01
_Spectral_peak_list.Entry_ID bmse001142
_Spectral_peak_list.ID 4
_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 4
_Spectral_peak_list.Experiment_name '1D DEPT90'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 236.77 ppm bmse001142 4
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_topspin bmse001142 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001142 4
2 bmse001142 4
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 15.00 'relative height' bmse001142 4
2 13.28 'relative height' bmse001142 4
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 68.1090 bmse001142 4
2 1 62.4070 bmse001142 4
stop_
save_
save_spectral_peaks_1D_DEPT135_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01
_Spectral_peak_list.Entry_ID bmse001142
_Spectral_peak_list.ID 5
_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 5
_Spectral_peak_list.Experiment_name '1D DEPT135'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 236.77 ppm bmse001142 5
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_topspin bmse001142 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001142 5
2 bmse001142 5
3 bmse001142 5
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 12.92 'relative height' bmse001142 5
2 12.55 'relative height' bmse001142 5
3 15.00 'relative height' bmse001142 5
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 68.1085 bmse001142 5
2 1 62.4064 bmse001142 5
3 1 18.9735 bmse001142 5
stop_
save_
save_spectral_peaks_2D_1H_13C_HSQC_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01
_Spectral_peak_list.Entry_ID bmse001142
_Spectral_peak_list.ID 6
_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 6
_Spectral_peak_list.Experiment_name '2D 1H-13C HSQC'
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Details 'F1: 13C, F2: 1H'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 60.4203 ppm bmse001142 6
2 H 1 'Full H' 9.4790 ppm bmse001142 6
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_topspin bmse001142 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001142 6
2 bmse001142 6
3 bmse001142 6
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 145139.21 'absolute height' bmse001142 6
2 228477.38 'absolute height' bmse001142 6
3 568816.17 'absolute height' bmse001142 6
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 68.1157 bmse001142 6
1 2 4.3559 bmse001142 6
2 1 62.4309 bmse001142 6
2 2 3.8265 bmse001142 6
3 1 18.9506 bmse001142 6
3 2 1.1960 bmse001142 6
stop_
save_