data_bmse000692
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000692
_Entry.Title 2_amino_3_methoxybenzoic_acid
_Entry.Version_type update
_Entry.Submission_date 2010-01-27
_Entry.Accession_date 2010-01-27
_Entry.Last_release_date 2012-10-25
_Entry.Original_release_date 2010-01-27
_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/BMSE000692
_Entry.BMRB_internal_directory_name 2_amino_3_methoxybenzoic_acid
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Francisca Jofre ? bmse000692
2 Mark Anderson E. bmse000692
3 John Markley L. bmse000692
4 Ravi Rapolu ? bmse000692
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 bmse000692
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000692
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 8 bmse000692
'1H chemical shifts' 6 bmse000692
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 . . 2010-01-27 2010-01-27 original BMRB 'Original spectra from MMC' bmse000692
2 . . 2010-10-08 2010-01-27 update BMRB 'Removed empty loops for database compliance' bmse000692
3 . . 2010-11-16 2010-01-27 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000692
4 . . 2011-01-31 2010-01-27 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000692
5 . . 2011-04-04 2010-01-27 update BMRB 'Added Provenance tag to chem_comp' bmse000692
6 . . 2011-09-09 2010-01-27 update BMRB 'Brought up to date with latest Dictionary' bmse000692
7 . . 2011-12-14 2010-01-27 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000692
8 . . 2011-12-16 2010-01-27 update BMRB 'Standardized solvent' bmse000692
9 . . 2012-04-06 2010-01-27 update BMRB 'Updating or adding transitions and assignments - again' bmse000692
10 . . 2012-09-13 2010-01-27 update BMRB 'Added PubChem SID 111677830 to database loop' bmse000692
11 . . 2012-10-17 2010-01-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000692
12 . . 2012-10-25 2010-01-27 update BMRB 'removed existing assignments, existing spectral peaks' bmse000692
13 . . 2012-10-25 2010-01-27 update BMRB 'Updating assignments with fixed assignment file' bmse000692
14 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000692
15 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000692
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000692
_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. bmse000692 1
2 T. Barrett T. ? bmse000692 1
3 D. Benson D. A. bmse000692 1
4 S. Bryant S. H. bmse000692 1
5 K. Canese K. ? bmse000692 1
6 V. Chetvenin V. ? bmse000692 1
7 D. Church D. M. bmse000692 1
8 M. DiCuccio M. ? bmse000692 1
9 R. Edgar R. ? bmse000692 1
10 S. Federhen S. ? bmse000692 1
11 L. Geer L. Y. bmse000692 1
12 W. Helmberg W. ? bmse000692 1
13 Y. Kapustin Y. ? bmse000692 1
14 D. Kenton D. L. bmse000692 1
15 O. Khovayko O. ? bmse000692 1
16 D. Lipman D. J. bmse000692 1
17 T. Madden T. L. bmse000692 1
18 D. Maglott D. R. bmse000692 1
19 J. Ostell J. ? bmse000692 1
20 K. Pruitt K. D. bmse000692 1
21 G. Schuler G. D. bmse000692 1
22 L. Schriml L. M. bmse000692 1
23 E. Sequeira E. ? bmse000692 1
24 S. Sherry S. T. bmse000692 1
25 K. Sirotkin K. ? bmse000692 1
26 A. Souvorov A. ? bmse000692 1
27 G. Starchenko G. ? bmse000692 1
28 T. Suzek T. O. bmse000692 1
29 R. Tatusov R. ? bmse000692 1
30 T. Tatusova T. A. bmse000692 1
31 L. Bagner L. ? bmse000692 1
32 E. Yaschenko E. ? bmse000692 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000692
_Assembly.ID 1
_Assembly.Name '2-amino-3-methoxybenzoic acid'
_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 '2-amino-3-methoxybenzoic acid' 1 $2-amino-3-methoxybenzoic-acid yes native no no bmse000692 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_2-amino-3-methoxybenzoic-acid
_Entity.Sf_category entity
_Entity.Sf_framecode 2-amino-3-methoxybenzoic-acid
_Entity.Entry_ID bmse000692
_Entity.ID 1
_Entity.Name '2-amino-3-methoxybenzoic 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.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 bmse000692 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 bmse000692
_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 $2-amino-3-methoxybenzoic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000692 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 bmse000692
_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 $2-amino-3-methoxybenzoic-acid 'chemical synthesis' bmse000692 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 bmse000692
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name '2-amino-3-methoxybenzoic acid'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000692
_Chem_comp.InChI_code InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C8 H9 N O3'
_Chem_comp.Formula_weight 167.16196
_Chem_comp.Formula_mono_iso_wt_nat 167.0582431604
_Chem_comp.Formula_mono_iso_wt_13C 175.0850818628
_Chem_comp.Formula_mono_iso_wt_15N 168.0552780536
_Chem_comp.Formula_mono_iso_wt_13C_15N 176.082116756
_Chem_comp.Image_file_name bmse000692.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000692.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
3-Methoxyanthranilate synonym bmse000692 1
'3-Methoxy-2-aminobenzoic acid' synonym bmse000692 1
'2-amino-3-methoxybenzoic acid' synonym bmse000692 1
'3-Methoxyanthranilic acid' synonym bmse000692 1
'm-Anisic acid, 2-amino-' synonym bmse000692 1
'2-Amino-3-methoxybenzoic acid' synonym bmse000692 1
'Benzoic acid, 2-amino-3-methoxy-' synonym bmse000692 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/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11) INCHI na na bmse000692 1
InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11) INCHI ALATIS 3.003 bmse000692 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-amino-3-methoxybenzoic acid' PUBCHEM_IUPAC_NAME bmse000692 1
'2-amino-3-methoxy-benzoic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000692 1
'2-amino-3-methoxy-benzoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000692 1
'2-amino-3-methoxybenzoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000692 1
'2-azanyl-3-methoxy-benzoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000692 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical COC1=CC=CC(=C1N)C(=O)O bmse000692 1
isomeric COC1=CC=CC(=C1N)C(=O)O bmse000692 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
O12 O 6.8671 0.3450 1 bmse000692 1
O10 O 2.5369 -0.1550 2 bmse000692 1
O11 O 3.4030 1.3450 3 bmse000692 1
N9 N 5.1350 1.3450 4 bmse000692 1
C7 C 5.1350 0.3450 5 bmse000692 1
C5 C 4.2690 -0.1550 6 bmse000692 1
C6 C 6.0010 -0.1550 7 bmse000692 1
C3 C 4.2690 -1.1550 8 bmse000692 1
C4 C 6.0010 -1.1550 9 bmse000692 1
C2 C 5.1350 -1.6550 10 bmse000692 1
C8 C 3.4030 0.3450 11 bmse000692 1
C1 C 7.7331 -0.1550 12 bmse000692 1
H17 H 3.7321 -1.4650 13 bmse000692 1
H18 H 6.5380 -1.4650 14 bmse000692 1
H16 H 5.1350 -2.2750 15 bmse000692 1
H19 H 5.6720 1.6550 16 bmse000692 1
H20 H 4.5981 1.6550 17 bmse000692 1
H15 H 7.4231 -0.6919 18 bmse000692 1
H13 H 8.2700 -0.4650 19 bmse000692 1
H14 H 8.0431 0.3819 20 bmse000692 1
H21 H 2.0000 0.1550 21 bmse000692 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
O12 O1 BMRB bmse000692 1
O10 O2 BMRB bmse000692 1
O11 O3 BMRB bmse000692 1
N9 N4 BMRB bmse000692 1
C7 C5 BMRB bmse000692 1
C5 C6 BMRB bmse000692 1
C6 C7 BMRB bmse000692 1
C3 C8 BMRB bmse000692 1
C4 C9 BMRB bmse000692 1
C2 C10 BMRB bmse000692 1
C8 C11 BMRB bmse000692 1
C1 C12 BMRB bmse000692 1
H17 H13 BMRB bmse000692 1
H18 H14 BMRB bmse000692 1
H16 H15 BMRB bmse000692 1
H19 H16 BMRB bmse000692 1
H20 H17 BMRB bmse000692 1
H15 H18 BMRB bmse000692 1
H13 H19 BMRB bmse000692 1
H14 H20 BMRB bmse000692 1
H21 H21 BMRB bmse000692 1
O12 O12 ALATIS bmse000692 1
O10 O10 ALATIS bmse000692 1
O11 O11 ALATIS bmse000692 1
N9 N9 ALATIS bmse000692 1
C7 C7 ALATIS bmse000692 1
C5 C5 ALATIS bmse000692 1
C6 C6 ALATIS bmse000692 1
C3 C3 ALATIS bmse000692 1
C4 C4 ALATIS bmse000692 1
C2 C2 ALATIS bmse000692 1
C8 C8 ALATIS bmse000692 1
C1 C1 ALATIS bmse000692 1
H17 H17 ALATIS bmse000692 1
H18 H18 ALATIS bmse000692 1
H16 H16 ALATIS bmse000692 1
H19 H19 ALATIS bmse000692 1
H20 H20 ALATIS bmse000692 1
H15 H15 ALATIS bmse000692 1
H13 H13 ALATIS bmse000692 1
H14 H14 ALATIS bmse000692 1
H21 H21 ALATIS bmse000692 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 O12 C6 bmse000692 1
2 covalent SING O12 C1 bmse000692 1
3 covalent SING O10 C8 bmse000692 1
4 covalent SING O10 H21 bmse000692 1
5 covalent DOUB O11 C8 bmse000692 1
6 covalent SING N9 C7 bmse000692 1
7 covalent SING N9 H19 bmse000692 1
8 covalent SING N9 H20 bmse000692 1
9 covalent DOUB C7 C5 bmse000692 1
10 covalent SING C7 C6 bmse000692 1
11 covalent SING C5 C3 bmse000692 1
12 covalent SING C5 C8 bmse000692 1
13 covalent DOUB C6 C4 bmse000692 1
14 covalent DOUB C3 C2 bmse000692 1
15 covalent SING C3 H17 bmse000692 1
16 covalent SING C4 C2 bmse000692 1
17 covalent SING C4 H18 bmse000692 1
18 covalent SING C2 H16 bmse000692 1
19 covalent SING C1 H15 bmse000692 1
20 covalent SING C1 H13 bmse000692 1
21 covalent SING C1 H14 bmse000692 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 111677830 sid '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
no PubChem 255720 cid '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
no PubChem 8125 sid '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
no PubChem 14717668 sid '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
no PubChem 24860772 sid '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
no PubChem 6164873 sid '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
no PubChem 120557 sid '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
no PubChem 8001401 sid '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
no 'CAS Registry' 3177-80-8 'registry number' '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
no Sigma-Aldrich 340103_ALDRICH ? '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
no ChEBI CHEBI:27440 ? '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
no KEGG C05831 'compound ID' '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
no NMRShiftDB 20039243 ? '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
no ChemDB 6684662 ? '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
no DTP/NCI 81443 ? '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
yes MMCD cq_03275 ? '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 1
yes MDL MFCD00075178 ? '2-amino-3-methoxybenzoic acid' 'matching entry' bmse000692 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 bmse000692 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000692
_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.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 '2-amino-3-methoxybenzoic acid' 'natural abundance' 1 $2-amino-3-methoxybenzoic-acid Solute Saturated 1 Sigma '2-amino-3-methoxybenzoic acid' n/a bmse000692 1
2 ethanol '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000692 1
3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000692 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 bmse000692
_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 n/a pH bmse000692 1
temperature 298 K bmse000692 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000692
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000692 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000692 1
Processing bmse000692 1
'Data analysis' bmse000692 1
'Peak picking' bmse000692 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000692
_Software.ID 2
_Software.Name XWIN-NMR
_Software.Version 3.5
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000692 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000692 2
Processing bmse000692 2
'Data analysis' bmse000692 2
'Peak picking' bmse000692 2
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_DMX_500
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_500
_NMR_spectrometer.Entry_ID bmse000692
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_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 bmse000692
_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_500 bmse000692 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000692 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000692 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000692 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000692 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000692 1
7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000692 1
8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000692 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' bmse000692 1
1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000692 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000692 1
2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000692 1
3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000692 1
3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000692 1
4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000692 1
4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000692 1
5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000692 1
5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000692 1
6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000692 1
6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000692 1
7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000692 1
7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000692 1
8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000692 1
8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000692 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 bmse000692
_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 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000692 1
C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000692 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_assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts
_Assigned_chem_shift_list.Entry_ID bmse000692
_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_reference
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 bmse000692 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000692 1
3 '1D 13C' 1 $sample_1 bmse000692 1
4 '1D DEPT90' 1 $sample_1 bmse000692 1
5 '1D DEPT135' 1 $sample_1 bmse000692 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000692 1
7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000692 1
8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000692 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_1 bmse000692 1
stop_
loop_
_Atom_chem_shift.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.Auth_atom_ID
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 1 1 1 C7 C 13 142.753 1 C5 bmse000692 1
2 1 1 1 C5 C 13 111.226 1 C6 bmse000692 1
3 1 1 1 C6 C 13 148.103 1 C7 bmse000692 1
4 1 1 1 C3 C 13 123.812 1 C8 bmse000692 1
5 1 1 1 C4 C 13 113.541 1 C9 bmse000692 1
6 1 1 1 C2 C 13 114.954 1 C10 bmse000692 1
7 1 1 1 C8 C 13 171.089 1 C11 bmse000692 1
8 1 1 1 C1 C 13 55.986 1 C12 bmse000692 1
9 1 1 1 H17 H 1 7.44 1 H13 bmse000692 1
10 1 1 1 H18 H 1 6.869 1 H14 bmse000692 1
11 1 1 1 H16 H 1 6.504 1 H15 bmse000692 1
12 1 1 1 H15 H 1 3.836 1 H18 bmse000692 1
13 1 1 1 H13 H 1 3.836 1 H19 bmse000692 1
14 1 1 1 H14 H 1 3.836 1 H20 bmse000692 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 bmse000692
_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' 6493.50649350649 bmse000692 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 bmse000692 1
2 $software_2 bmse000692 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000692 1
2 bmse000692 1
3 bmse000692 1
4 bmse000692 1
stop_
loop_
_Peak_general_char.Peak_ID
_Peak_general_char.Intensity_val
_Peak_general_char.Intensity_val_err
_Peak_general_char.Measurement_method
_Peak_general_char.Entry_ID
_Peak_general_char.Spectral_peak_list_ID
1 1 0.5 integration bmse000692 1
2 1 0.5 integration bmse000692 1
3 1 0.5 integration bmse000692 1
4 3 0.5 integration bmse000692 1
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 7.44 d bmse000692 1
2 1 6.869 d bmse000692 1
3 1 6.504 t bmse000692 1
4 1 3.836 s bmse000692 1
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 7.44 1 1 1 1 H17 bmse000692 1
2 1 6.869 1 1 1 1 H18 bmse000692 1
3 1 6.504 1 1 1 1 H16 bmse000692 1
4 1 3.836 1 1 1 1 H15 bmse000692 1
4 1 3.836 1 1 1 1 H13 bmse000692 1
4 1 3.836 1 1 1 1 H14 bmse000692 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000692 1
2 bmse000692 1
3 bmse000692 1
4 bmse000692 1
5 bmse000692 1
6 bmse000692 1
7 bmse000692 1
8 bmse000692 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 3875177 Height bmse000692 1
2 3963443 Height bmse000692 1
3 3736497 Height bmse000692 1
4 3990921 Height bmse000692 1
5 2485195 Height bmse000692 1
6 4467930 Height bmse000692 1
7 2165369 Height bmse000692 1
8 26353926 Height bmse000692 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 7.446 bmse000692 1
2 1 7.430 bmse000692 1
3 1 6.876 bmse000692 1
4 1 6.860 bmse000692 1
5 1 6.520 bmse000692 1
6 1 6.504 bmse000692 1
7 1 6.488 bmse000692 1
8 1 3.836 bmse000692 1
stop_
save_
save_spectral_peak_13C
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_13C
_Spectral_peak_list.Entry_ID bmse000692
_Spectral_peak_list.ID 2
_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
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 C 13 'Full C' 29761.9047619048 bmse000692 2
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 bmse000692 2
2 $software_2 bmse000692 2
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000692 2
2 bmse000692 2
3 bmse000692 2
4 bmse000692 2
5 bmse000692 2
6 bmse000692 2
7 bmse000692 2
8 bmse000692 2
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 171.089 bmse000692 2
2 1 148.103 bmse000692 2
3 1 142.753 bmse000692 2
4 1 123.812 bmse000692 2
5 1 114.954 bmse000692 2
6 1 113.541 bmse000692 2
7 1 111.226 bmse000692 2
8 1 55.986 bmse000692 2
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 171.089 1 1 1 1 C8 bmse000692 2
2 1 148.103 1 1 1 1 C6 bmse000692 2
3 1 142.753 1 1 1 1 C7 bmse000692 2
4 1 123.812 1 1 1 1 C3 bmse000692 2
5 1 114.954 1 1 1 1 C2 bmse000692 2
6 1 113.541 1 1 1 1 C4 bmse000692 2
7 1 111.226 1 1 1 1 C5 bmse000692 2
8 1 55.986 1 1 1 1 C1 bmse000692 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000692 2
2 bmse000692 2
3 bmse000692 2
4 bmse000692 2
5 bmse000692 2
6 bmse000692 2
7 bmse000692 2
8 bmse000692 2
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 148107136 Height bmse000692 2
2 155606912 Height bmse000692 2
3 76178792 Height bmse000692 2
4 456700192 Height bmse000692 2
5 481667936 Height bmse000692 2
6 395452480 Height bmse000692 2
7 163011264 Height bmse000692 2
8 481156160 Height bmse000692 2
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 1 171.107 bmse000692 2
2 1 148.127 bmse000692 2
3 1 142.753 bmse000692 2
4 1 123.830 bmse000692 2
5 1 114.969 bmse000692 2
6 1 113.548 bmse000692 2
7 1 111.239 bmse000692 2
8 1 55.997 bmse000692 2
stop_
save_
save_spectral_peak_DEPT_90
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90
_Spectral_peak_list.Entry_ID bmse000692
_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 4
_Spectral_peak_list.Experiment_name '1D DEPT90'
_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 C 13 'Full C' 29761.9047619048 bmse000692 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_1 bmse000692 3
2 $software_2 bmse000692 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000692 3
2 bmse000692 3
3 bmse000692 3
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 123.811 bmse000692 3
2 1 114.952 bmse000692 3
3 1 113.537 bmse000692 3
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 123.811 1 1 1 1 C3 bmse000692 3
2 1 114.952 1 1 1 1 C2 bmse000692 3
3 1 113.537 1 1 1 1 C4 bmse000692 3
stop_
save_
save_spectral_peak_DEPT_135
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135
_Spectral_peak_list.Entry_ID bmse000692
_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 5
_Spectral_peak_list.Experiment_name '1D DEPT135'
_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 C 13 'Full C' 29761.9047619048 bmse000692 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_1 bmse000692 4
2 $software_2 bmse000692 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000692 4
2 bmse000692 4
3 bmse000692 4
4 bmse000692 4
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Phase_val
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 123.811 positive bmse000692 4
2 1 114.952 positive bmse000692 4
3 1 113.538 positive bmse000692 4
4 1 55.984 positive bmse000692 4
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 123.811 1 1 1 1 C3 bmse000692 4
2 1 114.952 1 1 1 1 C2 bmse000692 4
3 1 113.538 1 1 1 1 C4 bmse000692 4
4 1 55.984 1 1 1 1 C1 bmse000692 4
stop_
save_
save_spectral_peak_HSQC
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_HSQC
_Spectral_peak_list.Entry_ID bmse000692
_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 6
_Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC'
_Spectral_peak_list.Number_of_spectral_dimensions 2
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' 6493.50649350649 bmse000692 5
2 C 13 'Full C' 18854.049891114 bmse000692 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_1 bmse000692 5
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000692 5
2 bmse000692 5
3 bmse000692 5
4 bmse000692 5
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 7.437 bmse000692 5
1 2 123.76 bmse000692 5
2 1 6.501 bmse000692 5
2 2 114.929 bmse000692 5
3 1 6.861 bmse000692 5
3 2 113.605 bmse000692 5
4 1 3.831 bmse000692 5
4 2 55.9 bmse000692 5
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 7.437 1 1 1 1 H17 'Long range coupling with peak(s)toc10' bmse000692 5
1 2 123.76 1 1 1 1 C3 'Long range coupling with peak(s)toc10' bmse000692 5
2 1 6.501 1 1 1 1 H16 ? bmse000692 5
2 2 114.929 1 1 1 1 C2 ? bmse000692 5
3 1 6.861 1 1 1 1 H18 ? bmse000692 5
3 2 113.605 1 1 1 1 C4 ? bmse000692 5
4 1 3.831 1 1 1 1 H15 ? bmse000692 5
4 1 3.831 1 1 1 1 H13 ? bmse000692 5
4 1 3.831 1 1 1 1 H14 ? bmse000692 5
4 2 55.9 1 1 1 1 C1 ? bmse000692 5
stop_
save_