data_bmse000077
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000077
_Entry.Title coumarin
_Entry.Version_type update
_Entry.Submission_date 2006-02-23
_Entry.Accession_date 2006-02-23
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2006-02-23
_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/BMSE000077
_Entry.BMRB_internal_directory_name coumarin
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Qiu Cui ? bmse000077
2 Ian Lewis ? bmse000077
3 Gareth Westler ? bmse000077
4 Mark Anderson E. bmse000077
5 John Markley L. bmse000077
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 bmse000077
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000077
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 6 bmse000077
'1H chemical shifts' 6 bmse000077
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 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000077
2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000077
3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000077
4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000077
5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000077
6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000077
7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000077
8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000077
9 . . 2009-06-16 2006-02-23 update BMRB 'Corrected indirect ratio for TMS' bmse000077
10 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000077
11 . . 2010-03-08 2006-02-23 update Author 'updated peak lists and data because of new referencing' bmse000077
12 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000077
13 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000077
14 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000077
15 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000077
16 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000077
17 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000077
18 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000077
19 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from coumarin for database consistency' bmse000077
20 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000077
21 . . 2011-12-16 2006-02-23 update BMRB 'Standardized solvent' bmse000077
22 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164923 to database loop' bmse000077
23 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000077
24 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000077
25 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000077
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000077
_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. bmse000077 1
2 T. Barrett T. ? bmse000077 1
3 D. Benson D. A. bmse000077 1
4 S. Bryant S. H. bmse000077 1
5 K. Canese K. ? bmse000077 1
6 V. Chetvenin V. ? bmse000077 1
7 D. Church D. M. bmse000077 1
8 M. DiCuccio M. ? bmse000077 1
9 R. Edgar R. ? bmse000077 1
10 S. Federhen S. ? bmse000077 1
11 L. Geer L. Y. bmse000077 1
12 W. Helmberg W. ? bmse000077 1
13 Y. Kapustin Y. ? bmse000077 1
14 D. Kenton D. L. bmse000077 1
15 O. Khovayko O. ? bmse000077 1
16 D. Lipman D. J. bmse000077 1
17 T. Madden T. L. bmse000077 1
18 D. Maglott D. R. bmse000077 1
19 J. Ostell J. ? bmse000077 1
20 K. Pruitt K. D. bmse000077 1
21 G. Schuler G. D. bmse000077 1
22 L. Schriml L. M. bmse000077 1
23 E. Sequeira E. ? bmse000077 1
24 S. Sherry S. T. bmse000077 1
25 K. Sirotkin K. ? bmse000077 1
26 A. Souvorov A. ? bmse000077 1
27 G. Starchenko G. ? bmse000077 1
28 T. Suzek T. O. bmse000077 1
29 R. Tatusov R. ? bmse000077 1
30 T. Tatusova T. A. bmse000077 1
31 L. Bagner L. ? bmse000077 1
32 E. Yaschenko E. ? bmse000077 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000077
_Assembly.ID 1
_Assembly.Name Coumarin
_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 coumarin 1 $coumarin yes native no no bmse000077 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_coumarin
_Entity.Sf_category entity
_Entity.Sf_framecode coumarin
_Entity.Entry_ID bmse000077
_Entity.ID 1
_Entity.Name coumarin
_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 bmse000077 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 bmse000077
_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 $coumarin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000077 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 bmse000077
_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 $coumarin 'chemical synthesis' bmse000077 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 bmse000077
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name Coumarin
_Chem_comp.Type non-polymer
_Chem_comp.InChI_code InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C9 H6 O2'
_Chem_comp.Formula_weight 146.1427400000
_Chem_comp.Formula_mono_iso_wt_nat 146.036779437
_Chem_comp.Formula_mono_iso_wt_13C 155.066972977
_Chem_comp.Formula_mono_iso_wt_15N 146.036779437
_Chem_comp.Formula_mono_iso_wt_13C_15N 155.066972977
_Chem_comp.Image_file_name bmse000077.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000077.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
'2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone' synonym bmse000077 1
Cumarin synonym bmse000077 1
Benzo-alpha-pyrone synonym bmse000077 1
5,6-Benzo-2-pyrone synonym bmse000077 1
'Tonka bean camphor' synonym bmse000077 1
Benzo-a-pyrone synonym bmse000077 1
'cis-o-Coumaric acid anhydride' synonym bmse000077 1
Coumarine synonym bmse000077 1
Rattex synonym bmse000077 1
'o-Hydroxycinnamic lactone' synonym bmse000077 1
'o-Hydroxycinnamic acid lactone' synonym bmse000077 1
2H-1-Benzopyran-2-one synonym bmse000077 1
'o-Hydroxyzimtsaure-lacton [German]' synonym bmse000077 1
'Coumarinic anhydride' synonym bmse000077 1
'2H-1-Benzopyran, 2-oxo-' synonym bmse000077 1
5,6-Benzo-alpha-pyrone synonym bmse000077 1
1,2-Benzopyrone synonym bmse000077 1
2H-Benzo(b)pyran-2-one synonym bmse000077 1
'Kumarin [Czech]' synonym bmse000077 1
'2-Propenoic acid, 3-(2-hydroxyphenyl)-delta-lactone' synonym bmse000077 1
'cis-o-Coumarinic acid lactone' synonym bmse000077 1
COUMARIN synonym bmse000077 1
'o-Coumaric acid lactone' synonym bmse000077 1
'Coumarinic lactone' synonym bmse000077 1
'2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone' synonym bmse000077 1
'3-(2-Hydroxyphenyl)-2-propenoic delta-lactone' synonym bmse000077 1
'Cinnamic acid, o-hydroxy-, delta-lactone' synonym bmse000077 1
2-Oxo-1,2-benzopyran synonym bmse000077 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/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHI na na bmse000077 1
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHI ALATIS 3.003 bmse000077 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
chromen-2-one IUPAC bmse000077 1
chromen-2-one IUPAC_TRADITIONAL bmse000077 1
chromen-2-one IUPAC_CAS bmse000077 1
chromen-2-one IUPAC_OPENEYE bmse000077 1
chromen-2-one IUPAC_SYSTEMATIC bmse000077 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
isomeric C1=CC=C2C(=C1)C=CC(=O)O2 bmse000077 1
canonical C1=CC=C2C(=C1)C=CC(=O)O2 bmse000077 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
C1 C 6.3981 0.5208 1 bmse000077 1
C2 C 6.3981 -0.5208 2 bmse000077 1
C3 C 5.4920 1.0347 3 bmse000077 1
C4 C 5.4920 -1.0347 4 bmse000077 1
C5 C 3.7321 1.0000 5 bmse000077 1
C6 C 2.8660 0.5000 6 bmse000077 1
C7 C 4.5981 0.5000 7 bmse000077 1
C8 C 4.5981 -0.5000 8 bmse000077 1
C9 C 2.8660 -0.5000 9 bmse000077 1
O10 O 2.0000 -1.0000 10 bmse000077 1
O11 O 3.7321 -1.0000 11 bmse000077 1
H12 H 6.9338 0.8329 12 bmse000077 1
H13 H 6.9338 -0.8329 13 bmse000077 1
H14 H 5.4848 1.6546 14 bmse000077 1
H15 H 5.4848 -1.6546 15 bmse000077 1
H16 H 3.7321 1.6200 16 bmse000077 1
H17 H 2.3291 0.8100 17 bmse000077 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
C1 C1 BMRB bmse000077 1
C2 C2 BMRB bmse000077 1
C3 C3 BMRB bmse000077 1
C4 C4 BMRB bmse000077 1
C5 C5 BMRB bmse000077 1
C6 C6 BMRB bmse000077 1
C7 C7 BMRB bmse000077 1
C8 C8 BMRB bmse000077 1
C9 C9 BMRB bmse000077 1
O10 O10 BMRB bmse000077 1
O11 O11 BMRB bmse000077 1
H12 H12 BMRB bmse000077 1
H13 H13 BMRB bmse000077 1
H14 H14 BMRB bmse000077 1
H15 H15 BMRB bmse000077 1
H16 H16 BMRB bmse000077 1
H17 H17 BMRB bmse000077 1
C1 C1 ALATIS bmse000077 1
C2 C2 ALATIS bmse000077 1
C3 C3 ALATIS bmse000077 1
C4 C4 ALATIS bmse000077 1
C5 C5 ALATIS bmse000077 1
C6 C6 ALATIS bmse000077 1
C7 C7 ALATIS bmse000077 1
C8 C8 ALATIS bmse000077 1
C9 C9 ALATIS bmse000077 1
O10 O10 ALATIS bmse000077 1
O11 O11 ALATIS bmse000077 1
H12 H12 ALATIS bmse000077 1
H13 H13 ALATIS bmse000077 1
H14 H14 ALATIS bmse000077 1
H15 H15 ALATIS bmse000077 1
H16 H16 ALATIS bmse000077 1
H17 H17 ALATIS bmse000077 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 DOUB C1 C2 bmse000077 1
2 covalent SING C1 C3 bmse000077 1
3 covalent SING C1 H12 bmse000077 1
4 covalent SING C2 C4 bmse000077 1
5 covalent SING C2 H13 bmse000077 1
6 covalent DOUB C3 C7 bmse000077 1
7 covalent SING C3 H14 bmse000077 1
8 covalent DOUB C4 C8 bmse000077 1
9 covalent SING C4 H15 bmse000077 1
10 covalent DOUB C5 C6 bmse000077 1
11 covalent SING C5 C7 bmse000077 1
12 covalent SING C5 H16 bmse000077 1
13 covalent SING C6 C9 bmse000077 1
14 covalent SING C6 H17 bmse000077 1
15 covalent SING C7 C8 bmse000077 1
16 covalent SING C8 O11 bmse000077 1
17 covalent DOUB C9 O10 bmse000077 1
18 covalent SING C9 O11 bmse000077 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 85164923 sid Coumarin 'matching entry' bmse000077 1
no PubChem 150090 sid Coumarin 'matching entry' bmse000077 1
no PubChem 323 cid Coumarin 'matching entry' bmse000077 1
no PubChem 8144 sid Coumarin 'matching entry' bmse000077 1
no KEGG C05851 'compound ID' Coumarin 'matching entry' bmse000077 1
no 'CAS Registry' 91-64-5 'registry number' Coumarin 'matching entry' bmse000077 1
no CHEBI 28794 ? Coumarin 'matching entry' bmse000077 1
no CCRIS 181 ? Coumarin 'matching entry' bmse000077 1
no 'Beilstein Handbook Reference' 5-17-10-00143 ? Coumarin 'matching entry' bmse000077 1
no NSC 8774 ? Coumarin 'matching entry' bmse000077 1
no EINECS 202-086-7 ? Coumarin 'matching entry' bmse000077 1
no HSDB 1623 ? Coumarin 'matching entry' bmse000077 1
no PDB COU 'Chemical Component' Coumarin 'matching entry' bmse000077 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 bmse000077 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000077
_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 Coumarine 'natural abundance' 1 $coumarin Solute 100 mM Sigma coumarin c4261 bmse000077 1
2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000077 1
3 TMS ? 1 ? Reference 0.03 %V ? ? ? bmse000077 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 bmse000077
_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 bmse000077 1
temperature 298 K bmse000077 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000077
_Software.ID 1
_Software.Name NMRPipe
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000077 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse000077 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000077
_Software.ID 2
_Software.Name XWIN-NMR
_Software.Version 3.5
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000077 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000077 2
Processing bmse000077 2
'Data analysis' bmse000077 2
'Peak picking' bmse000077 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID bmse000077
_Software.ID 3
_Software.Name NMRDraw
_Software.Version 2.3
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000077 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000077 3
'Peak picking' bmse000077 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID bmse000077
_Software.ID 4
_Software.Name NUTS
_Software.Version '1D Version - 20060331'
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Acorn NMR Inc.' bmse000077 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000077 4
'Peak picking' bmse000077 4
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_DMX_400
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_400
_NMR_spectrometer.Entry_ID bmse000077
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Field_strength 400
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000077
_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_400 bmse000077 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000077 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000077 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000077 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000077 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000077 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' bmse000077 1
1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000077 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000077 1
2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000077 1
3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000077 1
3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000077 1
4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000077 1
4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000077 1
5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000077 1
5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000077 1
6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000077 1
6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000077 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 bmse000077
_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 bmse000077 1
C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000077 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 bmse000077
_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 bmse000077 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000077 1
3 '1D 13C' 1 $sample_1 bmse000077 1
4 '1D DEPT90' 1 $sample_1 bmse000077 1
5 '1D DEPT135' 1 $sample_1 bmse000077 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000077 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_2 bmse000077 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.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 1 1 1 C1 C 13 127.109 1 C1 ? bmse000077 1
2 1 1 1 C2 C 13 134.514 1 C2 ? bmse000077 1
3 1 1 1 C3 C 13 130.545 1 C3 'Theoretical calculations used for assignment' bmse000077 1
4 1 1 1 C4 C 13 119.583 1 C4 ? bmse000077 1
5 1 1 1 C5 C 13 146.114 1 C5 'Theoretical calculations used for assignment' bmse000077 1
6 1 1 1 C6 C 13 119.386 1 C6 ? bmse000077 1
7 1 1 1 H12 H 1 7.288 1 H12 ? bmse000077 1
8 1 1 1 H13 H 1 7.540 1 H13 ? bmse000077 1
9 1 1 1 H14 H 1 7.496 1 H14 ? bmse000077 1
10 1 1 1 H15 H 1 7.339 1 H15 ? bmse000077 1
11 1 1 1 H16 H 1 7.719 1 H16 ? bmse000077 1
12 1 1 1 H17 H 1 6.432 1 H17 ? bmse000077 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 bmse000077
_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' 4807.69230769231 bmse000077 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_2 bmse000077 1
2 $software_4 bmse000077 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000077 1
2 bmse000077 1
3 bmse000077 1
4 bmse000077 1
5 bmse000077 1
6 bmse000077 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 7.719 d bmse000077 1
2 1 7.540 t bmse000077 1
3 1 7.496 d bmse000077 1
4 1 7.339 d bmse000077 1
5 1 7.288 t bmse000077 1
6 1 6.432 d bmse000077 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_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 7.719 1 1 1 H16 bmse000077 1
2 1 7.540 1 1 1 H13 bmse000077 1
3 1 7.496 1 1 1 H14 bmse000077 1
4 1 7.339 1 1 1 H15 bmse000077 1
5 1 7.288 1 1 1 H12 bmse000077 1
6 1 6.432 1 1 1 H17 bmse000077 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000077 1
2 bmse000077 1
3 bmse000077 1
4 bmse000077 1
5 bmse000077 1
6 bmse000077 1
7 bmse000077 1
8 bmse000077 1
9 bmse000077 1
10 bmse000077 1
11 bmse000077 1
12 bmse000077 1
13 bmse000077 1
14 bmse000077 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 88.599 Height bmse000077 1
2 93.421 Height bmse000077 1
3 28.062 Height bmse000077 1
4 63.631 Height bmse000077 1
5 42.501 Height bmse000077 1
6 60.676 Height bmse000077 1
7 73.388 Height bmse000077 1
8 81.673 Height bmse000077 1
9 68.610 Height bmse000077 1
10 48.351 Height bmse000077 1
11 77.811 Height bmse000077 1
12 61.405 Height bmse000077 1
13 100.906 Height bmse000077 1
14 98.053 Height bmse000077 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 7.731 bmse000077 1
2 1 7.708 bmse000077 1
3 1 7.557 bmse000077 1
4 1 7.539 bmse000077 1
5 1 7.518 bmse000077 1
6 1 7.505 bmse000077 1
7 1 7.486 bmse000077 1
8 1 7.349 bmse000077 1
9 1 7.328 bmse000077 1
10 1 7.306 bmse000077 1
11 1 7.287 bmse000077 1
12 1 7.270 bmse000077 1
13 1 6.444 bmse000077 1
14 1 6.420 bmse000077 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 bmse000077
_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' 25062.656641604 bmse000077 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_2 bmse000077 2
2 $software_4 bmse000077 2
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000077 2
2 bmse000077 2
3 bmse000077 2
4 bmse000077 2
5 bmse000077 2
6 bmse000077 2
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 1 146.114 s bmse000077 2
2 1 134.514 ? bmse000077 2
3 1 130.545 ? bmse000077 2
4 1 127.109 ? bmse000077 2
5 1 119.583 ? bmse000077 2
6 1 119.386 ? bmse000077 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_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 1 146.114 1 1 1 C5 bmse000077 2
2 1 134.514 1 1 1 C2 bmse000077 2
3 1 130.545 1 1 1 C3 bmse000077 2
4 1 127.109 1 1 1 C1 bmse000077 2
5 1 119.583 1 1 1 C4 bmse000077 2
6 1 119.386 1 1 1 C6 bmse000077 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000077 2
2 bmse000077 2
3 bmse000077 2
4 bmse000077 2
5 bmse000077 2
6 bmse000077 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 64.206 Height bmse000077 2
2 100.367 Height bmse000077 2
3 87.439 Height bmse000077 2
4 88.559 Height bmse000077 2
5 95.271 Height bmse000077 2
6 75.615 Height bmse000077 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 1 146.148 bmse000077 2
2 1 134.539 bmse000077 2
3 1 130.559 bmse000077 2
4 1 127.121 bmse000077 2
5 1 119.599 bmse000077 2
6 1 119.404 bmse000077 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 bmse000077
_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' 17123.2876712329 bmse000077 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
2 $software_2 bmse000077 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000077 3
2 bmse000077 3
3 bmse000077 3
4 bmse000077 3
5 bmse000077 3
6 bmse000077 3
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 1 146.121 s bmse000077 3
2 1 134.512 ? bmse000077 3
3 1 130.539 ? bmse000077 3
4 1 127.106 ? bmse000077 3
5 1 119.575 ? bmse000077 3
6 1 119.378 ? bmse000077 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_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 1 146.121 1 1 1 C5 bmse000077 3
2 1 134.512 1 1 1 C2 bmse000077 3
3 1 130.539 1 1 1 C3 bmse000077 3
4 1 127.106 1 1 1 C1 bmse000077 3
5 1 119.575 1 1 1 C4 bmse000077 3
6 1 119.378 1 1 1 C6 bmse000077 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 bmse000077
_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' 17123.2876712329 bmse000077 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
2 $software_2 bmse000077 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000077 4
2 bmse000077 4
3 bmse000077 4
4 bmse000077 4
5 bmse000077 4
6 bmse000077 4
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Phase_val
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 146.121 positive s bmse000077 4
2 1 134.512 positive ? bmse000077 4
3 1 130.539 positive ? bmse000077 4
4 1 127.106 positive ? bmse000077 4
5 1 119.575 positive ? bmse000077 4
6 1 119.378 positive ? bmse000077 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_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 1 146.121 1 1 1 C5 bmse000077 4
2 1 134.512 1 1 1 C2 bmse000077 4
3 1 130.539 1 1 1 C3 bmse000077 4
4 1 127.106 1 1 1 C1 bmse000077 4
5 1 119.575 1 1 1 C4 bmse000077 4
6 1 119.378 1 1 1 C6 bmse000077 4
stop_
save_
save_spectral_peak_1H_13C_HSQC
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC
_Spectral_peak_list.Entry_ID bmse000077
_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' 4807.69230769231 bmse000077 5
2 C 13 'Full C' 3209.75766329642 bmse000077 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 bmse000077 5
3 $software_3 bmse000077 5
stop_
loop_
_Peak.ID
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 '1 bond' bmse000077 5
2 ? bmse000077 5
3 ? bmse000077 5
4 ? bmse000077 5
5 ? bmse000077 5
6 ? bmse000077 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 7.719 bmse000077 5
1 2 146.099 bmse000077 5
2 1 7.539 bmse000077 5
2 2 134.513 bmse000077 5
3 1 7.495 bmse000077 5
3 2 130.540 bmse000077 5
4 1 7.287 bmse000077 5
4 2 127.113 bmse000077 5
5 1 7.339 bmse000077 5
5 2 119.554 bmse000077 5
6 1 6.431 bmse000077 5
6 2 119.352 bmse000077 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_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 7.719 1 1 1 H16 'Long range coupling with peak(s) 6' bmse000077 5
1 2 146.099 1 1 1 C5 ? bmse000077 5
2 1 7.539 1 1 1 H13 'Long range coupling with peak(s) 4, 5' bmse000077 5
2 2 134.513 1 1 1 C2 ? bmse000077 5
3 1 7.495 1 1 1 H14 'Long range coupling with peak(s) 4' bmse000077 5
3 2 130.540 1 1 1 C3 ? bmse000077 5
4 1 7.287 1 1 1 H12 'Long range coupling with peak(s) 2, 3' bmse000077 5
4 2 127.113 1 1 1 C1 ? bmse000077 5
5 1 7.339 1 1 1 H15 'Long range coupling with peak(s) 2' bmse000077 5
5 2 119.554 1 1 1 C4 ? bmse000077 5
6 1 6.431 1 1 1 H17 'Long range coupling with peak(s) 1' bmse000077 5
6 2 119.352 1 1 1 C6 ? bmse000077 5
stop_
save_