data_bmse000973
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000973
_Entry.Title ethyl_4_aminobutyrate
_Entry.Version_type update
_Entry.Submission_date 2012-06-11
_Entry.Accession_date 2012-06-11
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2012-06-12
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.21
_Entry.Original_NMR_STAR_version 3.1.1.21
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000973
_Entry.BMRB_internal_directory_name ethyl_4_aminobutyrate
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Francisca Jofre ? bmse000973
2 Mark Anderson E. bmse000973
3 John Markley L. bmse000973
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 Facility at Madison' NMRFAM bmse000973
2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000973
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000973
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 6 bmse000973
'1H chemical shifts' 11 bmse000973
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 . . 2012-06-12 2012-06-11 original BMRB 'Original spectra from MMC' bmse000973
2 . . 2012-07-12 2012-06-11 update BMRB 'Added 1H_2 to experiments' bmse000973
3 . . 2012-07-12 2012-06-11 update BMRB 'removed existing spectral peaks' bmse000973
4 . . 2012-07-12 2012-06-11 update BMRB 'Updating transitions; fixed peak description' bmse000973
5 . . 2012-07-24 2012-06-11 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000973
6 . . 2012-09-12 2012-06-11 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000973
7 . . 2012-09-13 2012-06-11 update BMRB 'Added PubChem SID 144080974 to database loop' bmse000973
8 . . 2012-09-18 2012-06-11 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000973
9 . . 2012-10-17 2012-06-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000973
10 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000973
11 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000973
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000973
_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. bmse000973 1
2 T. Barrett T. ? bmse000973 1
3 D. Benson D. A. bmse000973 1
4 S. Bryant S. H. bmse000973 1
5 K. Canese K. ? bmse000973 1
6 V. Chetvenin V. ? bmse000973 1
7 D. Church D. M. bmse000973 1
8 M. DiCuccio M. ? bmse000973 1
9 R. Edgar R. ? bmse000973 1
10 S. Federhen S. ? bmse000973 1
11 L. Geer L. Y. bmse000973 1
12 W. Helmberg W. ? bmse000973 1
13 Y. Kapustin Y. ? bmse000973 1
14 D. Kenton D. L. bmse000973 1
15 O. Khovayko O. ? bmse000973 1
16 D. Lipman D. J. bmse000973 1
17 T. Madden T. L. bmse000973 1
18 D. Maglott D. R. bmse000973 1
19 J. Ostell J. ? bmse000973 1
20 K. Pruitt K. D. bmse000973 1
21 G. Schuler G. D. bmse000973 1
22 L. Schriml L. M. bmse000973 1
23 E. Sequeira E. ? bmse000973 1
24 S. Sherry S. T. bmse000973 1
25 K. Sirotkin K. ? bmse000973 1
26 A. Souvorov A. ? bmse000973 1
27 G. Starchenko G. ? bmse000973 1
28 T. Suzek T. O. bmse000973 1
29 R. Tatusov R. ? bmse000973 1
30 T. Tatusova T. A. bmse000973 1
31 L. Bagner L. ? bmse000973 1
32 E. Yaschenko E. ? bmse000973 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000973
_Assembly.ID 1
_Assembly.Name Ethyl-4-aminobutyrate
_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 'Ethyl 4-aminobutyrate' 1 $Ethyl-4-aminobutyrate yes native no no bmse000973 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_Ethyl-4-aminobutyrate
_Entity.Sf_category entity
_Entity.Sf_framecode Ethyl-4-aminobutyrate
_Entity.Entry_ID bmse000973
_Entity.ID 1
_Entity.Name 'Ethyl 4-aminobutyrate'
_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 bmse000973 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 bmse000973
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $Ethyl-4-aminobutyrate 'not applicable' bmse000973 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 bmse000973
_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 $Ethyl-4-aminobutyrate 'chemical synthesis' bmse000973 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 bmse000973
_Chem_comp.ID 1
_Chem_comp.Name 'Ethyl 4-aminobutyrate'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000973
_Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-2-9-6(8)4-3-5-7/h2-5,7H2,1H3
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C6 H13 N O2'
_Chem_comp.Formula_weight 131.17292
_Chem_comp.Formula_mono_iso_wt_nat 131.0946286667
_Chem_comp.Formula_mono_iso_wt_13C 137.1147576935
_Chem_comp.Formula_mono_iso_wt_15N 132.0916635599
_Chem_comp.Formula_mono_iso_wt_13C_15N 138.1117925867
_Chem_comp.Image_file_name bmse000973.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000973.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
'Ethyl 4-aminobutyrate' synonym bmse000973 1
'Ethyl 4-aminobutyrate hydrochloride' synonym bmse000973 1
'ethyl 4-aminobutanoate' synonym bmse000973 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/C6H13NO2/c1-2-9-6(8)4-3-5-7/h2-5,7H2,1H3 INCHI na na bmse000973 1
InChI=1S/C6H13NO2/c1-2-9-6(8)4-3-5-7/h2-5,7H2,1H3 INCHI ALATIS 3.003 bmse000973 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
'ethyl 4-aminobutanoate' PUBCHEM_IUPAC_NAME bmse000973 1
'4-aminobutyric acid ethyl ester' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000973 1
'ethyl 4-aminobutanoate' PUBCHEM_IUPAC_OPENEYE_NAME bmse000973 1
'4-aminobutanoic acid ethyl ester' PUBCHEM_IUPAC_CAS_NAME bmse000973 1
'ethyl 4-azanylbutanoate' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000973 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical CCOC(=O)CCCN bmse000973 1
isomeric CCOC(=O)CCCN bmse000973 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
O9 O 3.7320 0.7500 1 bmse000973 1
O8 O 4.5981 -0.7500 2 bmse000973 1
N7 N 8.0622 0.2500 3 bmse000973 1
C3 C 6.3301 0.2500 4 bmse000973 1
C4 C 5.4641 0.7500 5 bmse000973 1
C5 C 7.1962 0.7500 6 bmse000973 1
C6 C 4.5981 0.2500 7 bmse000973 1
C2 C 2.8660 0.2500 8 bmse000973 1
C1 C 2.0000 0.7500 9 bmse000973 1
H15 H 5.9316 -0.2249 10 bmse000973 1
H16 H 6.7287 -0.2249 11 bmse000973 1
H17 H 5.8626 1.2250 12 bmse000973 1
H18 H 5.0656 1.2250 13 bmse000973 1
H19 H 7.5947 1.2250 14 bmse000973 1
H20 H 6.7976 1.2250 15 bmse000973 1
H13 H 2.4675 -0.2249 16 bmse000973 1
H14 H 3.2646 -0.2249 17 bmse000973 1
H21 H 8.5991 0.5600 18 bmse000973 1
H22 H 8.0622 -0.3700 19 bmse000973 1
H10 H 2.3100 1.2869 20 bmse000973 1
H11 H 1.4631 1.0600 21 bmse000973 1
H12 H 1.6900 0.2131 22 bmse000973 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
O9 O1 BMRB bmse000973 1
O8 O2 BMRB bmse000973 1
N7 N3 BMRB bmse000973 1
C3 C4 BMRB bmse000973 1
C4 C5 BMRB bmse000973 1
C5 C6 BMRB bmse000973 1
C6 C7 BMRB bmse000973 1
C2 C8 BMRB bmse000973 1
C1 C9 BMRB bmse000973 1
H15 H10 BMRB bmse000973 1
H16 H11 BMRB bmse000973 1
H17 H12 BMRB bmse000973 1
H18 H13 BMRB bmse000973 1
H19 H14 BMRB bmse000973 1
H20 H15 BMRB bmse000973 1
H13 H16 BMRB bmse000973 1
H14 H17 BMRB bmse000973 1
H21 H18 BMRB bmse000973 1
H22 H19 BMRB bmse000973 1
H10 H20 BMRB bmse000973 1
H11 H21 BMRB bmse000973 1
H12 H22 BMRB bmse000973 1
O9 O9 ALATIS bmse000973 1
O8 O8 ALATIS bmse000973 1
N7 N7 ALATIS bmse000973 1
C3 C3 ALATIS bmse000973 1
C4 C4 ALATIS bmse000973 1
C5 C5 ALATIS bmse000973 1
C6 C6 ALATIS bmse000973 1
C2 C2 ALATIS bmse000973 1
C1 C1 ALATIS bmse000973 1
H15 H15 ALATIS bmse000973 1
H16 H16 ALATIS bmse000973 1
H17 H17 ALATIS bmse000973 1
H18 H18 ALATIS bmse000973 1
H19 H19 ALATIS bmse000973 1
H20 H20 ALATIS bmse000973 1
H13 H13 ALATIS bmse000973 1
H14 H14 ALATIS bmse000973 1
H21 H21 ALATIS bmse000973 1
H22 H22 ALATIS bmse000973 1
H10 H10 ALATIS bmse000973 1
H11 H11 ALATIS bmse000973 1
H12 H12 ALATIS bmse000973 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 O9 C6 bmse000973 1
2 covalent SING O9 C2 bmse000973 1
3 covalent DOUB O8 C6 bmse000973 1
4 covalent SING N7 C5 bmse000973 1
5 covalent SING N7 H21 bmse000973 1
6 covalent SING N7 H22 bmse000973 1
7 covalent SING C3 C4 bmse000973 1
8 covalent SING C3 C5 bmse000973 1
9 covalent SING C3 H15 bmse000973 1
10 covalent SING C3 H16 bmse000973 1
11 covalent SING C4 C6 bmse000973 1
12 covalent SING C4 H17 bmse000973 1
13 covalent SING C4 H18 bmse000973 1
14 covalent SING C5 H19 bmse000973 1
15 covalent SING C5 H20 bmse000973 1
16 covalent SING C2 C1 bmse000973 1
17 covalent SING C2 H13 bmse000973 1
18 covalent SING C2 H14 bmse000973 1
19 covalent SING C1 H10 bmse000973 1
20 covalent SING C1 H11 bmse000973 1
21 covalent SING C1 H12 bmse000973 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 144080974 sid 'Ethyl 4-aminobutyrate' 'matching entry' bmse000973 1
yes PubChem 23365 cid 'Ethyl 4-aminobutyrate' 'matching entry' bmse000973 1
yes CAS 6937-16-2 ? 'Ethyl 4-aminobutyrate' 'matching entry' bmse000973 1
no PubChem 24864335 sid 'Ethyl 4-aminobutyrate' 'matching entry' bmse000973 1
no PubChem 126411281 sid 'Ethyl 4-aminobutyrate' 'matching entry' bmse000973 1
no PubChem 124634417 sid 'Ethyl 4-aminobutyrate' 'matching entry' bmse000973 1
no PubChem 10320371 sid 'Ethyl 4-aminobutyrate' 'matching entry' bmse000973 1
no PubChem 29290517 sid 'Ethyl 4-aminobutyrate' 'matching entry' bmse000973 1
no PubChem 11457472 sid 'Ethyl 4-aminobutyrate' 'matching entry' bmse000973 1
no 'CAS Registry' 6937-16-2 'registry number' 'Ethyl 4-aminobutyrate' 'matching entry' bmse000973 1
no Sigma-Aldrich 390666_ALDRICH ? 'Ethyl 4-aminobutyrate' 'matching entry' bmse000973 1
no 805 882-489-742 ? 'Ethyl 4-aminobutyrate' 'matching entry' bmse000973 1
no PDSP nsc40245 ? 'Ethyl 4-aminobutyrate' 'matching entry' bmse000973 1
no 'Center for Chemical Genomics, University of Michigan' CCG-36562 ? 'Ethyl 4-aminobutyrate' 'matching entry' bmse000973 1
no ChemSpider 21850 ? 'Ethyl 4-aminobutyrate' 'matching entry' bmse000973 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 bmse000973 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000973
_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.Entry_ID
_Sample_component.Sample_ID
1 'Ethyl 4-aminobutyrate' 'natural abundance' 1 $Ethyl-4-aminobutyrate Solute 100 mM aldrich bmse000973 1
2 CDCl3 ? ? ? Solvent 100 % ? bmse000973 1
3 TMS ? ? ? Reference 0.05 mM ? bmse000973 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID bmse000973
_Sample.ID 2
_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.Entry_ID
_Sample_component.Sample_ID
1 'Ethyl 4-aminobutyrate' 'natural abundance' 1 $Ethyl-4-aminobutyrate Solute 2 mM aldrich bmse000973 2
2 CDCl3 ? ? ? Solvent 100 % ? bmse000973 2
3 TMS ? ? ? Reference 0.001 mM ? bmse000973 2
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 bmse000973
_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 bmse000973 1
temperature 298 K bmse000973 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000973
_Software.ID 1
_Software.Name TopSpin
_Software.Version 3.0
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000973 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000973 1
Processing bmse000973 1
'Data analysis' bmse000973 1
'Peak picking' bmse000973 1
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 bmse000973
_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 bmse000973
_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, 2.0 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000973 1
2 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000973 1
3 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000973 1
4 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000973 1
5 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000973 1
6 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000973 1
7 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000973 1
8 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000973 1
9 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000973 1
10 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000973 1
11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000973 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_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000973 1
1 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000973 1
1 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000973 1
2 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000973 1
2 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000973 1
2 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000973 1
3 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000973 1
3 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000973 1
3 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000973 1
4 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000973 1
4 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000973 1
4 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000973 1
4 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000973 1
5 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000973 1
6 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000973 1
6 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000973 1
6 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000973 1
7 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000973 1
7 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000973 1
7 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000973 1
8 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000973 1
8 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000973 1
8 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000973 1
9 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000973 1
9 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000973 1
9 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000973 1
10 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000973 1
10 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000973 1
10 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000973 1
11 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000973 1
11 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000973 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 bmse000973
_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 bmse000973 1
C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000973 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 bmse000973
_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, 2.0 mM' 1 $sample_1 bmse000973 1
2 '1D 1H' 1 $sample_1 bmse000973 1
3 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000973 1
4 '1D 13C' 1 $sample_1 bmse000973 1
5 '1D DEPT90' 1 $sample_1 bmse000973 1
6 '1D DEPT135' 1 $sample_1 bmse000973 1
7 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000973 1
8 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000973 1
9 '2D [1H,1H]-COSY' 1 $sample_1 bmse000973 1
10 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000973 1
11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000973 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 bmse000973 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 C3 C 13 22.62 1 C4 bmse000973 1
2 1 1 1 C4 C 13 31.19 1 C5 bmse000973 1
3 1 1 1 C5 C 13 39.39 1 C6 bmse000973 1
4 1 1 1 C6 C 13 172.92 1 C7 bmse000973 1
5 1 1 1 C2 C 13 60.86 1 C8 bmse000973 1
6 1 1 1 C1 C 13 14.16 1 C9 bmse000973 1
7 1 1 1 H15 H 1 2.12 1 H10 bmse000973 1
8 1 1 1 H16 H 1 2.12 1 H11 bmse000973 1
9 1 1 1 H17 H 1 2.5 1 H12 bmse000973 1
10 1 1 1 H18 H 1 2.5 1 H13 bmse000973 1
11 1 1 1 H19 H 1 3.14 1 H14 bmse000973 1
12 1 1 1 H20 H 1 3.14 ? H15 bmse000973 1
13 1 1 1 H13 H 1 4.13 ? H16 bmse000973 1
14 1 1 1 H14 H 1 4.13 ? H17 bmse000973 1
15 1 1 1 H10 H 1 1.25 1 H20 bmse000973 1
16 1 1 1 H11 H 1 1.25 1 H21 bmse000973 1
17 1 1 1 H12 H 1 1.25 1 H22 bmse000973 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 12 bmse000973 1
2 13 bmse000973 1
2 14 bmse000973 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peak_1H_2
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H_2
_Spectral_peak_list.Entry_ID bmse000973
_Spectral_peak_list.ID 1
_Spectral_peak_list.Sample_ID 2
_Spectral_peak_list.Sample_label $sample_2
_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, 2.0 mM'
_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' 8012.82051282051 bmse000973 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 bmse000973 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000973 1
2 bmse000973 1
3 bmse000973 1
4 bmse000973 1
5 bmse000973 1
6 bmse000973 1
7 bmse000973 1
8 bmse000973 1
9 bmse000973 1
10 bmse000973 1
11 bmse000973 1
12 bmse000973 1
13 bmse000973 1
14 bmse000973 1
15 bmse000973 1
16 bmse000973 1
17 bmse000973 1
18 bmse000973 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 0.17 Height bmse000973 1
2 0.52 Height bmse000973 1
3 0.53 Height bmse000973 1
4 0.18 Height bmse000973 1
5 0.30 Height bmse000973 1
6 0.61 Height bmse000973 1
7 0.32 Height bmse000973 1
8 0.31 Height bmse000973 1
9 0.69 Height bmse000973 1
10 0.36 Height bmse000973 1
11 0.08 Height bmse000973 1
12 0.31 Height bmse000973 1
13 0.44 Height bmse000973 1
14 0.28 Height bmse000973 1
15 0.08 Height bmse000973 1
16 0.61 Height bmse000973 1
17 1.20 Height bmse000973 1
18 0.63 Height bmse000973 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 4.1692 bmse000973 1
2 1 4.1549 bmse000973 1
3 1 4.1406 bmse000973 1
4 1 4.1263 bmse000973 1
5 1 3.1348 bmse000973 1
6 1 3.1205 bmse000973 1
7 1 3.1063 bmse000973 1
8 1 2.5255 bmse000973 1
9 1 2.5115 bmse000973 1
10 1 2.4975 bmse000973 1
11 1 2.1274 bmse000973 1
12 1 2.1134 bmse000973 1
13 1 2.0993 bmse000973 1
14 1 2.0851 bmse000973 1
15 1 2.0713 bmse000973 1
16 1 1.2801 bmse000973 1
17 1 1.2658 bmse000973 1
18 1 1.2515 bmse000973 1
stop_
save_
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 bmse000973
_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 2
_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' 8012.82051282051 bmse000973 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 bmse000973 2
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000973 2
2 bmse000973 2
3 bmse000973 2
4 bmse000973 2
5 bmse000973 2
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 2 0.5 integration bmse000973 2
2 2 0.5 integration bmse000973 2
3 2 0.5 integration bmse000973 2
4 2 0.5 integration bmse000973 2
5 3 0.5 integration bmse000973 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 4.13 q bmse000973 2
2 1 3.14 t bmse000973 2
3 1 2.5 t bmse000973 2
4 1 2.12 qn bmse000973 2
5 1 1.25 t bmse000973 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 4.13 1 1 1 1 H13 bmse000973 2
1 1 4.13 1 1 1 1 H14 bmse000973 2
2 1 3.14 1 1 1 1 H19 bmse000973 2
2 1 3.14 1 1 1 1 H20 bmse000973 2
3 1 2.5 1 1 1 1 H17 bmse000973 2
3 1 2.5 1 1 1 1 H18 bmse000973 2
4 1 2.12 1 1 1 1 H15 bmse000973 2
4 1 2.12 1 1 1 1 H16 bmse000973 2
5 1 1.25 1 1 1 1 H10 bmse000973 2
5 1 1.25 1 1 1 1 H11 bmse000973 2
5 1 1.25 1 1 1 1 H12 bmse000973 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000973 2
2 bmse000973 2
3 bmse000973 2
4 bmse000973 2
5 bmse000973 2
6 bmse000973 2
7 bmse000973 2
8 bmse000973 2
9 bmse000973 2
10 bmse000973 2
11 bmse000973 2
12 bmse000973 2
13 bmse000973 2
14 bmse000973 2
15 bmse000973 2
16 bmse000973 2
17 bmse000973 2
18 bmse000973 2
19 bmse000973 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 2.59 Height bmse000973 2
2 2.10 Height bmse000973 2
3 6.45 Height bmse000973 2
4 6.50 Height bmse000973 2
5 2.10 Height bmse000973 2
6 2.61 Height bmse000973 2
7 3.40 Height bmse000973 2
8 2.70 Height bmse000973 2
9 2.85 Height bmse000973 2
10 6.52 Height bmse000973 2
11 3.30 Height bmse000973 2
12 0.77 Height bmse000973 2
13 2.26 Height bmse000973 2
14 2.82 Height bmse000973 2
15 2.08 Height bmse000973 2
16 0.61 Height bmse000973 2
17 7.27 Height bmse000973 2
18 15.00 Height bmse000973 2
19 7.21 Height bmse000973 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 7.2744 bmse000973 2
2 1 4.1489 bmse000973 2
3 1 4.1346 bmse000973 2
4 1 4.1203 bmse000973 2
5 1 4.1060 bmse000973 2
6 1 3.1508 bmse000973 2
7 1 3.1358 bmse000973 2
8 1 3.1204 bmse000973 2
9 1 2.5145 bmse000973 2
10 1 2.4999 bmse000973 2
11 1 2.4855 bmse000973 2
12 1 2.1500 bmse000973 2
13 1 2.1355 bmse000973 2
14 1 2.1202 bmse000973 2
15 1 2.1053 bmse000973 2
16 1 2.0906 bmse000973 2
17 1 1.2678 bmse000973 2
18 1 1.2534 bmse000973 2
19 1 1.2391 bmse000973 2
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 bmse000973
_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 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 bmse000973 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 bmse000973 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000973 3
2 bmse000973 3
3 bmse000973 3
4 bmse000973 3
5 bmse000973 3
6 bmse000973 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 1 172.93 bmse000973 3
2 1 60.87 bmse000973 3
3 1 39.4 bmse000973 3
4 1 31.19 bmse000973 3
5 1 22.62 bmse000973 3
6 1 14.16 bmse000973 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 1 172.93 1 1 1 1 C6 bmse000973 3
2 1 60.87 1 1 1 1 C2 bmse000973 3
3 1 39.4 1 1 1 1 C5 bmse000973 3
4 1 31.19 1 1 1 1 C4 bmse000973 3
5 1 22.62 1 1 1 1 C3 bmse000973 3
6 1 14.16 1 1 1 1 C1 bmse000973 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000973 3
2 bmse000973 3
3 bmse000973 3
4 bmse000973 3
5 bmse000973 3
6 bmse000973 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 1.59 Height bmse000973 3
2 1.61 Height bmse000973 3
3 2.02 Height bmse000973 3
4 2.06 Height bmse000973 3
5 2.41 Height bmse000973 3
6 2.49 Height bmse000973 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 1 172.9245 bmse000973 3
2 1 60.8659 bmse000973 3
3 1 39.3970 bmse000973 3
4 1 31.1899 bmse000973 3
5 1 22.6226 bmse000973 3
6 1 14.1644 bmse000973 3
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 bmse000973
_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 7
_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' 6666.66666666667 bmse000973 4
2 C 13 'Full C' 20819.9001010167 bmse000973 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 bmse000973 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000973 4
2 bmse000973 4
3 bmse000973 4
4 bmse000973 4
5 bmse000973 4
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 4.13 1JCH bmse000973 4
1 2 60.86 1JCH bmse000973 4
2 1 3.14 1JCH bmse000973 4
2 2 39.26 1JCH bmse000973 4
3 1 2.5 1JCH bmse000973 4
3 2 31.18 1JCH bmse000973 4
4 1 2.13 1JCH bmse000973 4
4 2 22.73 1JCH bmse000973 4
5 1 1.25 1JCH bmse000973 4
5 2 14.35 1JCH bmse000973 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 4.13 1 1 1 1 H13 bmse000973 4
1 1 4.13 1 1 1 1 H14 bmse000973 4
1 2 60.86 1 1 1 1 C2 bmse000973 4
2 1 3.14 1 1 1 1 H19 bmse000973 4
2 1 3.14 1 1 1 1 H20 bmse000973 4
2 2 39.26 1 1 1 1 C5 bmse000973 4
3 1 2.5 1 1 1 1 H17 bmse000973 4
3 1 2.5 1 1 1 1 H18 bmse000973 4
3 2 31.18 1 1 1 1 C4 bmse000973 4
4 1 2.13 1 1 1 1 H15 bmse000973 4
4 1 2.13 1 1 1 1 H16 bmse000973 4
4 2 22.73 1 1 1 1 C3 bmse000973 4
5 1 1.25 1 1 1 1 H10 bmse000973 4
5 1 1.25 1 1 1 1 H11 bmse000973 4
5 1 1.25 1 1 1 1 H12 bmse000973 4
5 2 14.35 1 1 1 1 C1 bmse000973 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000973 4
2 bmse000973 4
3 bmse000973 4
4 bmse000973 4
5 bmse000973 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 74485.32 Height bmse000973 4
2 82767.49 Height bmse000973 4
3 170161.34 Height bmse000973 4
4 255623.85 Height bmse000973 4
5 301176.31 Height bmse000973 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 2.5020 bmse000973 4
1 2 31.1498 bmse000973 4
2 1 1.2516 bmse000973 4
2 2 14.1640 bmse000973 4
3 1 2.1242 bmse000973 4
3 2 22.5760 bmse000973 4
4 1 4.1301 bmse000973 4
4 2 60.7535 bmse000973 4
5 1 3.1402 bmse000973 4
5 2 39.4000 bmse000973 4
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 bmse000973
_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 '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 bmse000973 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 bmse000973 5
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000973 5
2 bmse000973 5
3 bmse000973 5
4 bmse000973 5
5 bmse000973 5
6 bmse000973 5
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 1 172.92 positive bmse000973 5
2 1 60.86 negative bmse000973 5
3 1 39.39 negative bmse000973 5
4 1 31.19 negative bmse000973 5
5 1 22.62 negative bmse000973 5
6 1 14.16 positive bmse000973 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.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 172.92 1 1 1 1 C6 bmse000973 5
2 1 60.86 1 1 1 1 C2 bmse000973 5
3 1 39.39 1 1 1 1 C5 bmse000973 5
4 1 31.19 1 1 1 1 C4 bmse000973 5
5 1 22.62 1 1 1 1 C3 bmse000973 5
6 1 14.16 1 1 1 1 C1 bmse000973 5
stop_
save_