data_bmse000679
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000679
_Entry.Title 2_naphthaldehyde
_Entry.Version_type update
_Entry.Submission_date 2010-01-12
_Entry.Accession_date 2010-01-12
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2010-01-12
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.7
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000679
_Entry.BMRB_internal_directory_name 2_naphthaldehyde
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Francisca Jofre ? bmse000679
2 Mark Anderson E. bmse000679
3 John Markley L. bmse000679
4 Ravi Rapolu ? bmse000679
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 bmse000679
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000679
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 11 bmse000679
'1H chemical shifts' 8 bmse000679
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2010-01-12 2010-01-12 original BMRB 'Original spectra from MMC' bmse000679
2 2010-05-18 2010-01-12 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000679
3 2010-11-12 2010-01-12 update BMRB 'Reset sweep widths to those found in parameter files' bmse000679
4 2010-11-12 2010-01-12 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000679
5 2011-03-04 2010-01-12 update BMRB 'Fixed peak list ID issue' bmse000679
6 2011-04-04 2010-01-12 update BMRB 'Added Provenance tag to chem_comp' bmse000679
7 2011-04-11 2010-01-12 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000679
8 2011-09-09 2010-01-12 update BMRB 'Brought up to date with latest Dictionary' bmse000679
9 2011-12-14 2010-01-12 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000679
10 2011-12-16 2010-01-12 update BMRB 'Standardized solvent' bmse000679
11 2012-09-13 2010-01-12 update BMRB 'Added PubChem SID 111677817 to database loop' bmse000679
12 2012-10-17 2010-01-12 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000679
13 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000679
14 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000679
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000679
_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. bmse000679 1
2 T. Barrett T. ? bmse000679 1
3 D. Benson D. A. bmse000679 1
4 S. Bryant S. H. bmse000679 1
5 K. Canese K. ? bmse000679 1
6 V. Chetvenin V. ? bmse000679 1
7 D. Church D. M. bmse000679 1
8 M. DiCuccio M. ? bmse000679 1
9 R. Edgar R. ? bmse000679 1
10 S. Federhen S. ? bmse000679 1
11 L. Geer L. Y. bmse000679 1
12 W. Helmberg W. ? bmse000679 1
13 Y. Kapustin Y. ? bmse000679 1
14 D. Kenton D. L. bmse000679 1
15 O. Khovayko O. ? bmse000679 1
16 D. Lipman D. J. bmse000679 1
17 T. Madden T. L. bmse000679 1
18 D. Maglott D. R. bmse000679 1
19 J. Ostell J. ? bmse000679 1
20 K. Pruitt K. D. bmse000679 1
21 G. Schuler G. D. bmse000679 1
22 L. Schriml L. M. bmse000679 1
23 E. Sequeira E. ? bmse000679 1
24 S. Sherry S. T. bmse000679 1
25 K. Sirotkin K. ? bmse000679 1
26 A. Souvorov A. ? bmse000679 1
27 G. Starchenko G. ? bmse000679 1
28 T. Suzek T. O. bmse000679 1
29 R. Tatusov R. ? bmse000679 1
30 T. Tatusova T. A. bmse000679 1
31 L. Bagner L. ? bmse000679 1
32 E. Yaschenko E. ? bmse000679 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000679
_Assembly.ID 1
_Assembly.Name 2-naphthaldehyde
_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-naphthaldehyde 1 $2-naphthaldehyde yes native no no bmse000679 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_2-naphthaldehyde
_Entity.Sf_category entity
_Entity.Sf_framecode 2-naphthaldehyde
_Entity.Entry_ID bmse000679
_Entity.ID 1
_Entity.Name 2-naphthaldehyde
_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 bmse000679 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 bmse000679
_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-naphthaldehyde n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000679 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 bmse000679
_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-naphthaldehyde 'chemical synthesis' bmse000679 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 bmse000679
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name 2-naphthaldehyde
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000679
_Chem_comp.InChI_code InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C11 H8 O'
_Chem_comp.Formula_weight 156.18062
_Chem_comp.Formula_mono_iso_wt_nat 156.0575148789
_Chem_comp.Formula_mono_iso_wt_13C 167.0944180947
_Chem_comp.Formula_mono_iso_wt_15N 156.0575148789
_Chem_comp.Formula_mono_iso_wt_13C_15N 167.0944180947
_Chem_comp.Image_file_name bmse000679.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000679.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-naphthaldehyde synonym bmse000679 1
beta-naphthaldehyde synonym bmse000679 1
beta-formylnaphthalene synonym bmse000679 1
2-naphthalenecarboxaldehyde synonym bmse000679 1
2-Naphthaldehyde synonym bmse000679 1
2-Formylnaphthalene synonym bmse000679 1
2-Naphthalenecarboxaldehyde synonym bmse000679 1
beta-Naphthaldehyde synonym bmse000679 1
naphthalene-2-carbaldehyde synonym bmse000679 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/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H INCHI na na bmse000679 1
InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H INCHI ALATIS 3.003 bmse000679 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
naphthalene-2-carbaldehyde PUBCHEM_IUPAC_NAME bmse000679 1
naphthalene-2-carbaldehyde PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000679 1
naphthalene-2-carbaldehyde PUBCHEM_IUPAC_OPENEYE_NAME bmse000679 1
2-naphthalenecarboxaldehyde PUBCHEM_IUPAC_CAS_NAME bmse000679 1
naphthalene-2-carbaldehyde PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000679 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical C1=CC=C2C=C(C=CC2=C1)C=O bmse000679 1
isomeric C1=CC=C2C=C(C=CC2=C1)C=O bmse000679 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 2.0000 -0.2073 1 bmse000679 1
C11 C 5.4641 -0.2073 2 bmse000679 1
C10 C 5.4641 0.7927 3 bmse000679 1
C7 C 4.5981 -0.7073 4 bmse000679 1
C6 C 4.5981 1.2927 5 bmse000679 1
C9 C 3.7321 -0.2073 6 bmse000679 1
C4 C 6.3580 -0.7420 7 bmse000679 1
C3 C 6.3580 1.3273 8 bmse000679 1
C5 C 3.7321 0.7927 9 bmse000679 1
C2 C 7.2641 -0.2281 10 bmse000679 1
C1 C 7.2641 0.8135 11 bmse000679 1
C8 C 2.8660 -0.7073 12 bmse000679 1
H19 H 4.5981 -1.3273 13 bmse000679 1
H18 H 4.5981 1.9127 14 bmse000679 1
H16 H 6.3509 -1.3620 15 bmse000679 1
H15 H 6.3509 1.9473 16 bmse000679 1
H17 H 3.1951 1.1027 17 bmse000679 1
H14 H 7.7999 -0.5402 18 bmse000679 1
H13 H 7.7999 1.1256 19 bmse000679 1
H20 H 2.8660 -1.3273 20 bmse000679 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 bmse000679 1
C11 C2 BMRB bmse000679 1
C10 C3 BMRB bmse000679 1
C7 C4 BMRB bmse000679 1
C6 C5 BMRB bmse000679 1
C9 C6 BMRB bmse000679 1
C4 C7 BMRB bmse000679 1
C3 C8 BMRB bmse000679 1
C5 C9 BMRB bmse000679 1
C2 C10 BMRB bmse000679 1
C1 C11 BMRB bmse000679 1
C8 C12 BMRB bmse000679 1
H19 H13 BMRB bmse000679 1
H18 H14 BMRB bmse000679 1
H16 H15 BMRB bmse000679 1
H15 H16 BMRB bmse000679 1
H17 H17 BMRB bmse000679 1
H14 H18 BMRB bmse000679 1
H13 H19 BMRB bmse000679 1
H20 H20 BMRB bmse000679 1
O12 O12 ALATIS bmse000679 1
C11 C11 ALATIS bmse000679 1
C10 C10 ALATIS bmse000679 1
C7 C7 ALATIS bmse000679 1
C6 C6 ALATIS bmse000679 1
C9 C9 ALATIS bmse000679 1
C4 C4 ALATIS bmse000679 1
C3 C3 ALATIS bmse000679 1
C5 C5 ALATIS bmse000679 1
C2 C2 ALATIS bmse000679 1
C1 C1 ALATIS bmse000679 1
C8 C8 ALATIS bmse000679 1
H19 H19 ALATIS bmse000679 1
H18 H18 ALATIS bmse000679 1
H16 H16 ALATIS bmse000679 1
H15 H15 ALATIS bmse000679 1
H17 H17 ALATIS bmse000679 1
H14 H14 ALATIS bmse000679 1
H13 H13 ALATIS bmse000679 1
H20 H20 ALATIS bmse000679 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 O12 C8 bmse000679 1
2 covalent SING C11 C10 bmse000679 1
3 covalent SING C11 C7 bmse000679 1
4 covalent DOUB C11 C4 bmse000679 1
5 covalent SING C10 C6 bmse000679 1
6 covalent DOUB C10 C3 bmse000679 1
7 covalent DOUB C7 C9 bmse000679 1
8 covalent SING C7 H19 bmse000679 1
9 covalent DOUB C6 C5 bmse000679 1
10 covalent SING C6 H18 bmse000679 1
11 covalent SING C9 C5 bmse000679 1
12 covalent SING C9 C8 bmse000679 1
13 covalent SING C4 C2 bmse000679 1
14 covalent SING C4 H16 bmse000679 1
15 covalent SING C3 C1 bmse000679 1
16 covalent SING C3 H15 bmse000679 1
17 covalent SING C5 H17 bmse000679 1
18 covalent DOUB C2 C1 bmse000679 1
19 covalent SING C2 H14 bmse000679 1
20 covalent SING C1 H13 bmse000679 1
21 covalent SING C8 H20 bmse000679 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 111677817 sid 2-naphthaldehyde 'matching entry' bmse000679 1
no PubChem 6201 cid 2-naphthaldehyde 'matching entry' bmse000679 1
no PubChem 24897548 sid 2-naphthaldehyde 'matching entry' bmse000679 1
no PubChem 10532279 sid 2-naphthaldehyde 'matching entry' bmse000679 1
no PubChem 58106670 sid 2-naphthaldehyde 'matching entry' bmse000679 1
no PubChem 14709077 sid 2-naphthaldehyde 'matching entry' bmse000679 1
no PubChem 588901 sid 2-naphthaldehyde 'matching entry' bmse000679 1
no PubChem 12078073 sid 2-naphthaldehyde 'matching entry' bmse000679 1
no PubChem 854335 sid 2-naphthaldehyde 'matching entry' bmse000679 1
no 'CAS Registry' 66-99-9 'registry number' 2-naphthaldehyde 'matching entry' bmse000679 1
no Sigma-Aldrich N206_ALDRICH ? 2-naphthaldehyde 'matching entry' bmse000679 1
no ChEBI CHEBI:52368 ? 2-naphthaldehyde 'matching entry' bmse000679 1
no KEGG C14099 'compound ID' 2-naphthaldehyde 'matching entry' bmse000679 1
no NMRShiftDB 10016027 ? 2-naphthaldehyde 'matching entry' bmse000679 1
no ZINC ZINC01644079 ? 2-naphthaldehyde 'matching entry' bmse000679 1
no UM-BBD c0701 ? 2-naphthaldehyde 'matching entry' bmse000679 1
no 'NIST Chemistry WebBook' 1277428670 ? 2-naphthaldehyde 'matching entry' bmse000679 1
yes MMCD cq_09943 ? 2-naphthaldehyde 'matching entry' bmse000679 1
yes MDL MFCD00004094 ? 2-naphthaldehyde 'matching entry' bmse000679 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 bmse000679 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000679
_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-naphthaldehyde 'natural abundance' 1 $2-naphthaldehyde Solute Saturated 1 Sigma 2-Naphthaldehyde n/a bmse000679 1
2 acetone '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000679 1
3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000679 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 bmse000679
_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 bmse000679 1
temperature 298 K bmse000679 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000679
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000679 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000679 1
Processing bmse000679 1
'Data analysis' bmse000679 1
'Peak picking' bmse000679 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000679
_Software.ID 2
_Software.Name XWIN-NMR
_Software.Version 3.5
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000679 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000679 2
Processing bmse000679 2
'Data analysis' bmse000679 2
'Peak picking' bmse000679 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID bmse000679
_Software.ID 3
_Software.Name NUTS
_Software.Version '1D Version - 20060331'
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Acorn NMR Inc.' bmse000679 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000679 3
'Peak picking' bmse000679 3
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 bmse000679
_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 bmse000679
_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 bmse000679 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000679 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000679 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000679 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000679 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000679 1
7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000679 1
8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000679 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' bmse000679 1
1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000679 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000679 1
2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000679 1
3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000679 1
3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000679 1
4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000679 1
4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000679 1
5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000679 1
5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000679 1
6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000679 1
6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000679 1
7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000679 1
7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000679 1
8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000679 1
8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000679 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 bmse000679
_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 bmse000679 1
C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000679 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 bmse000679
_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 bmse000679 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000679 1
3 '1D 13C' 1 $sample_1 bmse000679 1
4 '1D DEPT90' 1 $sample_1 bmse000679 1
5 '1D DEPT135' 1 $sample_1 bmse000679 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000679 1
7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000679 1
8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000679 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 bmse000679 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 C11 C 13 137.286 4 C2 bmse000679 1
2 1 1 1 C10 C 13 135.374 4 C3 bmse000679 1
3 1 1 1 C7 C 13 135.347 1 C4 bmse000679 1
4 1 1 1 C6 C 13 129.901 1 C5 bmse000679 1
5 1 1 1 C9 C 13 133.745 4 C6 bmse000679 1
6 1 1 1 C4 C 13 130.431 4 C7 bmse000679 1
7 1 1 1 C3 C 13 129.999 4 C8 bmse000679 1
8 1 1 1 C5 C 13 123.154 1 C9 bmse000679 1
9 1 1 1 C2 C 13 128.940 4 C10 bmse000679 1
10 1 1 1 C1 C 13 128.076 4 C11 bmse000679 1
11 1 1 1 C8 C 13 192.898 1 C12 bmse000679 1
12 1 1 1 H19 H 1 8.547 1 H13 bmse000679 1
13 1 1 1 H18 H 1 8.052 4 H14 bmse000679 1
14 1 1 1 H16 H 1 8.162 4 H15 bmse000679 1
15 1 1 1 H15 H 1 8.052 4 H16 bmse000679 1
16 1 1 1 H17 H 1 7.949 1 H17 bmse000679 1
17 1 1 1 H14 H 1 7.722 4 H18 bmse000679 1
18 1 1 1 H13 H 1 7.669 4 H19 bmse000679 1
19 1 1 1 H20 H 1 10.203 1 H20 bmse000679 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 1 bmse000679 1
1 2 bmse000679 1
1 5 bmse000679 1
2 6 bmse000679 1
2 7 bmse000679 1
2 9 bmse000679 1
2 10 bmse000679 1
3 14 bmse000679 1
3 15 bmse000679 1
3 17 bmse000679 1
3 18 bmse000679 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 bmse000679
_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 bmse000679 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 bmse000679 1
2 $software_2 bmse000679 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000679 1
2 bmse000679 1
3 bmse000679 1
4 bmse000679 1
5 bmse000679 1
6 bmse000679 1
7 bmse000679 1
stop_
loop_
_Peak_general_char.Peak_ID
_Peak_general_char.Intensity_val
_Peak_general_char.Measurement_method
_Peak_general_char.Entry_ID
_Peak_general_char.Spectral_peak_list_ID
1 1 integration bmse000679 1
2 1 integration bmse000679 1
3 1 integration bmse000679 1
4 2 integration bmse000679 1
5 1 integration bmse000679 1
6 1 integration bmse000679 1
7 1 integration bmse000679 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 10.203 s bmse000679 1
2 1 8.547 s bmse000679 1
3 1 8.162 d bmse000679 1
4 1 8.052 m bmse000679 1
5 1 7.949 dd bmse000679 1
6 1 7.722 m bmse000679 1
7 1 7.669 m bmse000679 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 10.203 1 1 1 H20 bmse000679 1
2 1 8.547 1 1 1 H19 bmse000679 1
3 1 8.162 1 1 1 H16 bmse000679 1
3 1 8.162 1 1 1 H15 bmse000679 1
3 1 8.162 1 1 1 H14 bmse000679 1
3 1 8.162 1 1 1 H13 bmse000679 1
4 1 8.052 1 1 1 H16 bmse000679 1
4 1 8.052 1 1 1 H15 bmse000679 1
4 1 8.052 1 1 1 H14 bmse000679 1
4 1 8.052 1 1 1 H13 bmse000679 1
4 1 8.052 1 1 1 H18 bmse000679 1
5 1 7.949 1 1 1 H17 bmse000679 1
6 1 7.722 1 1 1 H16 bmse000679 1
6 1 7.722 1 1 1 H15 bmse000679 1
6 1 7.722 1 1 1 H14 bmse000679 1
6 1 7.722 1 1 1 H13 bmse000679 1
7 1 7.669 1 1 1 H16 bmse000679 1
7 1 7.669 1 1 1 H15 bmse000679 1
7 1 7.669 1 1 1 H14 bmse000679 1
7 1 7.669 1 1 1 H13 bmse000679 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000679 1
2 bmse000679 1
3 bmse000679 1
4 bmse000679 1
5 bmse000679 1
6 bmse000679 1
7 bmse000679 1
8 bmse000679 1
9 bmse000679 1
10 bmse000679 1
11 bmse000679 1
12 bmse000679 1
13 bmse000679 1
14 bmse000679 1
15 bmse000679 1
16 bmse000679 1
17 bmse000679 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 99.847 Height bmse000679 1
2 74.231 Height bmse000679 1
3 39.547 Height bmse000679 1
4 43.397 Height bmse000679 1
5 39.909 Height bmse000679 1
6 54.007 Height bmse000679 1
7 43.330 Height bmse000679 1
8 45.821 Height bmse000679 1
9 44.165 Height bmse000679 1
10 41.275 Height bmse000679 1
11 34.818 Height bmse000679 1
12 18.184 Height bmse000679 1
13 39.394 Height bmse000679 1
14 29.635 Height bmse000679 1
15 31.488 Height bmse000679 1
16 42.150 Height bmse000679 1
17 19.962 Height bmse000679 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 10.203 bmse000679 1
2 1 8.546 bmse000679 1
3 1 8.169 bmse000679 1
4 1 8.153 bmse000679 1
5 1 8.076 bmse000679 1
6 1 8.060 bmse000679 1
7 1 8.046 bmse000679 1
8 1 8.029 bmse000679 1
9 1 7.959 bmse000679 1
10 1 7.956 bmse000679 1
11 1 7.942 bmse000679 1
12 1 7.737 bmse000679 1
13 1 7.722 bmse000679 1
14 1 7.708 bmse000679 1
15 1 7.684 bmse000679 1
16 1 7.668 bmse000679 1
17 1 7.654 bmse000679 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 bmse000679
_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 bmse000679 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 bmse000679 2
2 $software_2 bmse000679 2
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000679 2
2 bmse000679 2
3 bmse000679 2
4 bmse000679 2
5 bmse000679 2
6 bmse000679 2
7 bmse000679 2
8 bmse000679 2
9 bmse000679 2
10 bmse000679 2
11 bmse000679 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 1 192.898 s bmse000679 2
2 1 137.286 s bmse000679 2
3 1 135.374 s bmse000679 2
4 1 135.347 s bmse000679 2
5 1 133.745 s bmse000679 2
6 1 130.431 s bmse000679 2
7 1 129.999 s bmse000679 2
8 1 129.901 s bmse000679 2
9 1 128.940 s bmse000679 2
10 1 128.076 s bmse000679 2
11 1 123.154 s bmse000679 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 1 192.898 1 1 1 C8 bmse000679 2
2 1 137.286 1 1 1 C11 bmse000679 2
2 1 137.286 1 1 1 C10 bmse000679 2
2 1 137.286 1 1 1 C9 bmse000679 2
3 1 135.374 1 1 1 C11 bmse000679 2
3 1 135.374 1 1 1 C10 bmse000679 2
3 1 135.374 1 1 1 C9 bmse000679 2
4 1 135.347 1 1 1 C7 bmse000679 2
5 1 133.745 1 1 1 C11 bmse000679 2
5 1 133.745 1 1 1 C10 bmse000679 2
5 1 133.745 1 1 1 C9 bmse000679 2
6 1 130.431 1 1 1 C4 bmse000679 2
6 1 130.431 1 1 1 C3 bmse000679 2
6 1 130.431 1 1 1 C2 bmse000679 2
6 1 130.431 1 1 1 C1 bmse000679 2
7 1 129.999 1 1 1 C4 bmse000679 2
7 1 129.999 1 1 1 C3 bmse000679 2
7 1 129.999 1 1 1 C2 bmse000679 2
7 1 129.999 1 1 1 C1 bmse000679 2
8 1 129.901 1 1 1 C6 bmse000679 2
9 1 128.940 1 1 1 C4 bmse000679 2
9 1 128.940 1 1 1 C3 bmse000679 2
9 1 128.940 1 1 1 C2 bmse000679 2
9 1 128.940 1 1 1 C1 bmse000679 2
10 1 128.076 1 1 1 C4 bmse000679 2
10 1 128.076 1 1 1 C3 bmse000679 2
10 1 128.076 1 1 1 C2 bmse000679 2
10 1 128.076 1 1 1 C1 bmse000679 2
11 1 123.154 1 1 1 C5 bmse000679 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000679 2
2 bmse000679 2
3 bmse000679 2
4 bmse000679 2
5 bmse000679 2
6 bmse000679 2
7 bmse000679 2
8 bmse000679 2
9 bmse000679 2
10 bmse000679 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 2.380 Height bmse000679 2
2 2.882 Height bmse000679 2
3 8.734 Height bmse000679 2
4 2.669 Height bmse000679 2
5 6.001 Height bmse000679 2
6 8.930 Height bmse000679 2
7 8.815 Height bmse000679 2
8 7.378 Height bmse000679 2
9 7.623 Height bmse000679 2
10 9.188 Height bmse000679 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 1 192.891 bmse000679 2
2 1 137.308 bmse000679 2
3 1 135.370 bmse000679 2
4 1 133.765 bmse000679 2
5 1 130.448 bmse000679 2
6 1 130.022 bmse000679 2
7 1 129.923 bmse000679 2
8 1 128.950 bmse000679 2
9 1 128.096 bmse000679 2
10 1 123.173 bmse000679 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 bmse000679
_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 bmse000679 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 bmse000679 3
2 $software_2 bmse000679 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000679 3
2 bmse000679 3
3 bmse000679 3
4 bmse000679 3
5 bmse000679 3
6 bmse000679 3
7 bmse000679 3
8 bmse000679 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 1 192.885 s bmse000679 3
2 1 135.346 s bmse000679 3
3 1 130.430 s bmse000679 3
4 1 129.998 s bmse000679 3
5 1 129.899 s bmse000679 3
6 1 128.938 s bmse000679 3
7 1 128.075 s bmse000679 3
8 1 123.153 s bmse000679 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 1 192.885 1 1 1 C8 bmse000679 3
2 1 135.346 1 1 1 C7 bmse000679 3
3 1 130.430 1 1 1 C4 bmse000679 3
3 1 130.430 1 1 1 C3 bmse000679 3
3 1 130.430 1 1 1 C2 bmse000679 3
3 1 130.430 1 1 1 C1 bmse000679 3
4 1 129.998 1 1 1 C4 bmse000679 3
4 1 129.998 1 1 1 C3 bmse000679 3
4 1 129.998 1 1 1 C2 bmse000679 3
4 1 129.998 1 1 1 C1 bmse000679 3
5 1 129.899 1 1 1 C6 bmse000679 3
6 1 128.938 1 1 1 C4 bmse000679 3
6 1 128.938 1 1 1 C3 bmse000679 3
6 1 128.938 1 1 1 C2 bmse000679 3
6 1 128.938 1 1 1 C1 bmse000679 3
7 1 128.075 1 1 1 C4 bmse000679 3
7 1 128.075 1 1 1 C3 bmse000679 3
7 1 128.075 1 1 1 C2 bmse000679 3
7 1 128.075 1 1 1 C1 bmse000679 3
8 1 123.153 1 1 1 C5 bmse000679 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 bmse000679
_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 bmse000679 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 bmse000679 4
2 $software_2 bmse000679 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000679 4
2 bmse000679 4
3 bmse000679 4
4 bmse000679 4
5 bmse000679 4
6 bmse000679 4
7 bmse000679 4
8 bmse000679 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 1 192.879 positive s bmse000679 4
2 1 135.346 positive s bmse000679 4
3 1 130.430 positive s bmse000679 4
4 1 129.998 positive s bmse000679 4
5 1 129.899 positive s bmse000679 4
6 1 128.938 positive s bmse000679 4
7 1 128.075 positive s bmse000679 4
8 1 123.153 positive s bmse000679 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 1 192.879 1 1 1 C8 bmse000679 4
2 1 135.346 1 1 1 C7 bmse000679 4
3 1 130.430 1 1 1 C4 bmse000679 4
3 1 130.430 1 1 1 C3 bmse000679 4
3 1 130.430 1 1 1 C2 bmse000679 4
3 1 130.430 1 1 1 C1 bmse000679 4
4 1 129.998 1 1 1 C4 bmse000679 4
4 1 129.998 1 1 1 C3 bmse000679 4
4 1 129.998 1 1 1 C2 bmse000679 4
4 1 129.998 1 1 1 C1 bmse000679 4
5 1 129.899 1 1 1 C6 bmse000679 4
6 1 128.938 1 1 1 C4 bmse000679 4
6 1 128.938 1 1 1 C3 bmse000679 4
6 1 128.938 1 1 1 C2 bmse000679 4
6 1 128.938 1 1 1 C1 bmse000679 4
7 1 128.075 1 1 1 C4 bmse000679 4
7 1 128.075 1 1 1 C3 bmse000679 4
7 1 128.075 1 1 1 C2 bmse000679 4
7 1 128.075 1 1 1 C1 bmse000679 4
8 1 123.153 1 1 1 C5 bmse000679 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 bmse000679
_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 bmse000679 5
2 C 13 'Full C' 29664.5950108848 bmse000679 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 bmse000679 5
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000679 5
2 bmse000679 5
3 bmse000679 5
4 bmse000679 5
5 bmse000679 5
6 bmse000679 5
7 bmse000679 5
8 bmse000679 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 10.200 bmse000679 5
1 2 192.831 bmse000679 5
2 1 8.541 bmse000679 5
2 2 135.348 bmse000679 5
3 1 8.157 bmse000679 5
3 2 130.412 bmse000679 5
4 1 7.717 bmse000679 5
4 2 129.936 bmse000679 5
5 1 8.062 bmse000679 5
5 2 129.854 bmse000679 5
6 1 8.039 bmse000679 5
6 2 128.937 bmse000679 5
7 1 7.666 bmse000679 5
7 2 128.004 bmse000679 5
8 1 7.956 bmse000679 5
8 2 123.095 bmse000679 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.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 10.200 1 1 1 H20 bmse000679 5
1 2 192.831 1 1 1 C8 bmse000679 5
2 1 8.541 1 1 1 H19 bmse000679 5
2 2 135.348 1 1 1 C7 bmse000679 5
3 1 8.157 1 1 1 H16 bmse000679 5
3 1 8.157 1 1 1 H15 bmse000679 5
3 1 8.157 1 1 1 H14 bmse000679 5
3 1 8.157 1 1 1 H13 bmse000679 5
3 2 130.412 1 1 1 C4 bmse000679 5
3 2 130.412 1 1 1 C3 bmse000679 5
3 2 130.412 1 1 1 C2 bmse000679 5
3 2 130.412 1 1 1 C1 bmse000679 5
4 1 7.717 1 1 1 H16 bmse000679 5
4 1 7.717 1 1 1 H15 bmse000679 5
4 1 7.717 1 1 1 H14 bmse000679 5
4 1 7.717 1 1 1 H13 bmse000679 5
4 2 129.936 1 1 1 C4 bmse000679 5
4 2 129.936 1 1 1 C3 bmse000679 5
4 2 129.936 1 1 1 C2 bmse000679 5
4 2 129.936 1 1 1 C1 bmse000679 5
5 1 8.062 1 1 1 H18 bmse000679 5
5 2 129.854 1 1 1 C6 bmse000679 5
6 1 8.039 1 1 1 H16 bmse000679 5
6 1 8.039 1 1 1 H15 bmse000679 5
6 1 8.039 1 1 1 H14 bmse000679 5
6 1 8.039 1 1 1 H13 bmse000679 5
6 2 128.937 1 1 1 C4 bmse000679 5
6 2 128.937 1 1 1 C3 bmse000679 5
6 2 128.937 1 1 1 C2 bmse000679 5
6 2 128.937 1 1 1 C1 bmse000679 5
7 1 7.666 1 1 1 H16 bmse000679 5
7 1 7.666 1 1 1 H15 bmse000679 5
7 1 7.666 1 1 1 H14 bmse000679 5
7 1 7.666 1 1 1 H13 bmse000679 5
7 2 128.004 1 1 1 C4 bmse000679 5
7 2 128.004 1 1 1 C3 bmse000679 5
7 2 128.004 1 1 1 C2 bmse000679 5
7 2 128.004 1 1 1 C1 bmse000679 5
8 1 7.956 1 1 1 H17 bmse000679 5
8 2 123.095 1 1 1 C5 bmse000679 5
stop_
save_