data_bmse001321
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse001321
_Entry.Title
;
Pterostilbene
;
_Entry.Type 'metabolite/natural product'
_Entry.Version_type original
_Entry.Submission_date 2019-09-19
_Entry.Accession_date 2019-09-19
_Entry.Last_release_date 2019-09-19
_Entry.Original_release_date 2019-09-19
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.1.32
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.2.0.16
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI 10.12018/BMSE001321
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
loop_
_Entry_experimental_methods.ID
_Entry_experimental_methods.Method
_Entry_experimental_methods.Subtype
_Entry_experimental_methods.Entry_ID
1 NMR solution bmse001321
stop_
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 Maria Nesterova M. . . . bmse001321
2 Paulo Cobra P. F. . . bmse001321
3 John Markley J. L. . . bmse001321
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001321
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse001321
spectral_peak_list 5 bmse001321
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 16 bmse001321
'1H chemical shifts' 15 bmse001321
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 . . 2019-09-19 . original BMRB . bmse001321
stop_
loop_
_Auxiliary_files.ID
_Auxiliary_files.Name
_Auxiliary_files.Format
_Auxiliary_files.URI
_Auxiliary_files.DOI
_Auxiliary_files.Path
_Auxiliary_files.Details
_Auxiliary_files.Entry_ID
1 bmse001321_nom.svg SVG bmse001321_nom.svg . . 'molecule image with all atom labels' bmse001321
2 bmse001321.svg SVG bmse001321.svg . . 'molecule image' bmse001321
3 bmse001321.sdf SDF bmse001321.sdf . . 'molecule structure file' bmse001321
4 bmse001321.png PNG bmse001321.png . . 'molecule image' bmse001321
5 bmse001321.mol MOL bmse001321.mol . . 'molecule structure file' bmse001321
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID bmse001321
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI 10.12018/BMSE001321
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title
;
Pterostilbene
;
_Citation.Status published
_Citation.Type 'BMRB only'
_Citation.Journal_abbrev .
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
_Citation.Page_last .
_Citation.Year 2019
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Maria Nesterova M. . . . bmse001321 1
2 Paulo Cobra P. F. . . bmse001321 1
3 John Markley J. L. . . bmse001321 1
stop_
save_
save_citation_pubmed
_Citation.Sf_category citations
_Citation.Sf_framecode citation_pubmed
_Citation.Entry_ID bmse001321
_Citation.ID 2
_Citation.Name .
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI 10.1093/nar/gkl1031
_Citation.PubMed_ID 17170002
_Citation.Full_citation .
_Citation.Title
;
Database resources of the National Center for Biotechnology Information
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Nucleic Acids Res.'
_Citation.Journal_name_full 'Nucleic Acids Research'
_Citation.Journal_volume .
_Citation.Journal_issue 'Database issue'
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 0305-1048
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first D1
_Citation.Page_last D2
_Citation.Year 2007
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 David Wheeler D. L. . . bmse001321 2
2 Tanya Barrett T. . . . bmse001321 2
3 Dennis Benson D. A. . . bmse001321 2
4 Stephen Bryant S. H. . . bmse001321 2
5 Kathi Canese K. . . . bmse001321 2
6 Vyacheslav Chetvenin V. . . . bmse001321 2
7 Deanna Church D. M. . . bmse001321 2
8 Michael DiCuccio M. . . . bmse001321 2
9 Ron Edgar R. . . . bmse001321 2
10 Scott Federhen S. . . . bmse001321 2
11 Lewis Geer L. Y. . . bmse001321 2
12 Yuri Kapustin Y. . . . bmse001321 2
13 Oleg Khovayko O. . . . bmse001321 2
14 David Landsman D. . . . bmse001321 2
15 David Lipman D. J. . . bmse001321 2
16 Thomas Madden T. L. . . bmse001321 2
17 Donna Maglott D. R. . . bmse001321 2
18 James Ostell J. . . . bmse001321 2
19 Vadim Miller V. . . . bmse001321 2
20 Kim Pruitt K. D. . . bmse001321 2
21 Gregory Schuler G. D. . . bmse001321 2
22 Edwin Sequeira E. . . . bmse001321 2
23 Steven Sherry S. T. . . bmse001321 2
24 Karl Sirotkin K. . . . bmse001321 2
25 Alexandre Souvorov A. . . . bmse001321 2
26 Grigory Starchenko G. . . . bmse001321 2
27 Roman Tatusov R. L. . . bmse001321 2
28 Tatiana Tatusova T. A. . . bmse001321 2
29 Lukas Wagner L. . . . bmse001321 2
30 Eugene Yaschenko E. . . . bmse001321 2
stop_
save_
save_citation_alatis
_Citation.Sf_category citations
_Citation.Sf_framecode citation_alatis
_Citation.Entry_ID bmse001321
_Citation.ID 3
_Citation.Name .
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI 10.1038/sdata.2017.73
_Citation.PubMed_ID 28534867
_Citation.Full_citation .
_Citation.Title
;
Unique identifiers for small molecules enable rigorous labeling of their atoms
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Sci. Data'
_Citation.Journal_name_full 'Scientific Data'
_Citation.Journal_volume .
_Citation.Journal_issue 4
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 170073
_Citation.Page_last 563
_Citation.Year 2017
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Hesam Dashti H. . . . bmse001321 3
2 William Westler W. M. . . bmse001321 3
3 John Markley J. L. . . bmse001321 3
4 Hamid Eghbalnia H. R. . . bmse001321 3
stop_
save_
save_citation_nmrbot
_Citation.Sf_category citations
_Citation.Sf_framecode citation_nmrbot
_Citation.Entry_ID bmse001321
_Citation.ID 4
_Citation.Name .
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI 10.1007/s11306-012-0490-9
_Citation.PubMed_ID PMC3651530
_Citation.Full_citation .
_Citation.Title
;
NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Metabolomics
_Citation.Journal_name_full Metabolomics
_Citation.Journal_volume .
_Citation.Journal_issue 3
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 1573-3882
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 558
_Citation.Page_last 563
_Citation.Year 2013
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Lawrence Clos L. J. II . bmse001321 4
2 M. Jofre M. F. . . bmse001321 4
3 James Ellinger J. J. . . bmse001321 4
4 William Westler W. M. . . bmse001321 4
5 John Markley J. L. . . bmse001321 4
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID bmse001321
_Assembly.ID 1
_Assembly.Name Pterostilbene
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not present'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 Pterostilbene 1 $entity_1 . . yes native no no . . . bmse001321 1
stop_
loop_
_Atom.Assembly_atom_ID
_Atom.Entity_assembly_ID
_Atom.Entity_ID
_Atom.Comp_index_ID
_Atom.Seq_ID
_Atom.Comp_ID
_Atom.Atom_type_ID
_Atom.Atom_ID
_Atom.Type_symbol
_Atom.PDB_one_letter_code
_Atom.PDB_strand_ID
_Atom.PDB_ins_code
_Atom.PDB_asym_ID
_Atom.PDB_seq_ID
_Atom.PDB_comp_ID
_Atom.PDB_group
_Atom.PDB_atom_ID
_Atom.PDB_atom_type
_Atom.Entry_ID
_Atom.Assembly_ID
1 1 1 1 1 BMET001321 . C1 C . . . . . . . . . bmse001321 1
2 1 1 1 1 BMET001321 . C2 C . . . . . . . . . bmse001321 1
3 1 1 1 1 BMET001321 . C3 C . . . . . . . . . bmse001321 1
4 1 1 1 1 BMET001321 . C4 C . . . . . . . . . bmse001321 1
5 1 1 1 1 BMET001321 . C5 C . . . . . . . . . bmse001321 1
6 1 1 1 1 BMET001321 . C6 C . . . . . . . . . bmse001321 1
7 1 1 1 1 BMET001321 . C7 C . . . . . . . . . bmse001321 1
8 1 1 1 1 BMET001321 . C8 C . . . . . . . . . bmse001321 1
9 1 1 1 1 BMET001321 . C9 C . . . . . . . . . bmse001321 1
10 1 1 1 1 BMET001321 . C10 C . . . . . . . . . bmse001321 1
11 1 1 1 1 BMET001321 . C11 C . . . . . . . . . bmse001321 1
12 1 1 1 1 BMET001321 . C12 C . . . . . . . . . bmse001321 1
13 1 1 1 1 BMET001321 . C13 C . . . . . . . . . bmse001321 1
14 1 1 1 1 BMET001321 . C14 C . . . . . . . . . bmse001321 1
15 1 1 1 1 BMET001321 . C15 C . . . . . . . . . bmse001321 1
16 1 1 1 1 BMET001321 . C16 C . . . . . . . . . bmse001321 1
17 1 1 1 1 BMET001321 . O17 O . . . . . . . . . bmse001321 1
18 1 1 1 1 BMET001321 . O18 O . . . . . . . . . bmse001321 1
19 1 1 1 1 BMET001321 . O19 O . . . . . . . . . bmse001321 1
20 1 1 1 1 BMET001321 . H20 H . . . . . . . . . bmse001321 1
21 1 1 1 1 BMET001321 . H21 H . . . . . . . . . bmse001321 1
22 1 1 1 1 BMET001321 . H22 H . . . . . . . . . bmse001321 1
23 1 1 1 1 BMET001321 . H23 H . . . . . . . . . bmse001321 1
24 1 1 1 1 BMET001321 . H24 H . . . . . . . . . bmse001321 1
25 1 1 1 1 BMET001321 . H25 H . . . . . . . . . bmse001321 1
26 1 1 1 1 BMET001321 . H26 H . . . . . . . . . bmse001321 1
27 1 1 1 1 BMET001321 . H27 H . . . . . . . . . bmse001321 1
28 1 1 1 1 BMET001321 . H28 H . . . . . . . . . bmse001321 1
29 1 1 1 1 BMET001321 . H29 H . . . . . . . . . bmse001321 1
30 1 1 1 1 BMET001321 . H30 H . . . . . . . . . bmse001321 1
31 1 1 1 1 BMET001321 . H31 H . . . . . . . . . bmse001321 1
32 1 1 1 1 BMET001321 . H32 H . . . . . . . . . bmse001321 1
33 1 1 1 1 BMET001321 . H33 H . . . . . . . . . bmse001321 1
34 1 1 1 1 BMET001321 . H34 H . . . . . . . . . bmse001321 1
35 1 1 1 1 BMET001321 . H35 H . . . . . . . . . bmse001321 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID bmse001321
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name Pterostilbene
_Entity.Type non-polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type .
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code .
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID BMET001321
_Entity.Nonpolymer_comp_label $chem_comp_1
_Entity.Number_of_monomers 1
_Entity.Number_of_nonpolymer_components 1
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 256.29644
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 BMET001321 $chem_comp_1 bmse001321 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 bmse001321
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_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.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . na 'multiple natural sources' yes na na . . na . na na . . . . . . . . . . . . . bmse001321 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 bmse001321
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . bmse001321 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 bmse001321
_Chem_comp.ID BMET001321
_Chem_comp.Provenance BMRB
_Chem_comp.Name Pterostilbene
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code BMET001321
_Chem_comp.PDB_code .
_Chem_comp.Ambiguous_flag .
_Chem_comp.Initial_date 2019-09-19
_Chem_comp.Modified_date .
_Chem_comp.Release_status .
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code .
_Chem_comp.Number_atoms_all 35
_Chem_comp.Number_atoms_nh 19
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code
;
InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
;
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula C16H16O3
_Chem_comp.Formula_weight 256.29644
_Chem_comp.Formula_mono_iso_wt_nat 256.109944372
_Chem_comp.Formula_mono_iso_wt_13C 272.16362178
_Chem_comp.Formula_mono_iso_wt_15N 256.109944372
_Chem_comp.Formula_mono_iso_wt_13C_15N 272.16362178
_Chem_comp.Image_file_name bmse001321.svg
_Chem_comp.Image_file_format SVG
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name bmse001321.mol
_Chem_comp.Struct_file_format MOL
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag .
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag .
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site .
_Chem_comp.Vendor Avachem
_Chem_comp.Vendor_product_code 3543
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
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
COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC SMILES OpenBabel 2.3.2 bmse001321 BMET001321
COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC SMILES_CANONICAL OpenBabel 2.3.2 bmse001321 BMET001321
COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1 SMILES RDKit 2017.09.3 bmse001321 BMET001321
COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1 SMILES_CANONICAL RDKit 2017.09.3 bmse001321 BMET001321
COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1 SMILES_ISOMERIC RDKit 2017.09.3 bmse001321 BMET001321
;
InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
;
InChI ALATIS na bmse001321 BMET001321
VLEUZFDZJKSGMX-ONEGZZNKSA-N InChI_KEY OpenBabel 2.3.2 bmse001321 BMET001321
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse001321 BMET001321
4-[2-(3,5-dimethoxyphenyl)ethenyl]phenol 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse001321 BMET001321
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
C1 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 1 . bmse001321 BMET001321
C2 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse001321 BMET001321
C3 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 3 . bmse001321 BMET001321
C4 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 4 . bmse001321 BMET001321
C5 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 5 . bmse001321 BMET001321
C6 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 6 . bmse001321 BMET001321
C7 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 7 . bmse001321 BMET001321
C8 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 8 . bmse001321 BMET001321
C9 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 9 . bmse001321 BMET001321
C10 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 10 . bmse001321 BMET001321
C11 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 11 . bmse001321 BMET001321
C12 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 12 . bmse001321 BMET001321
C13 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 13 . bmse001321 BMET001321
C14 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 14 . bmse001321 BMET001321
C15 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 15 . bmse001321 BMET001321
C16 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 16 . bmse001321 BMET001321
O17 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001321 BMET001321
O18 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001321 BMET001321
O19 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 19 . bmse001321 BMET001321
H20 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 20 . bmse001321 BMET001321
H21 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 21 . bmse001321 BMET001321
H22 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 22 . bmse001321 BMET001321
H23 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 23 . bmse001321 BMET001321
H24 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001321 BMET001321
H25 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001321 BMET001321
H26 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001321 BMET001321
H27 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001321 BMET001321
H28 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001321 BMET001321
H29 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001321 BMET001321
H30 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001321 BMET001321
H31 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001321 BMET001321
H32 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 32 . bmse001321 BMET001321
H33 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 33 . bmse001321 BMET001321
H34 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 34 . bmse001321 BMET001321
H35 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 35 . bmse001321 BMET001321
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 covalent SING C1 H20 no N 1 . bmse001321 BMET001321
2 covalent SING C1 H21 no N 2 . bmse001321 BMET001321
3 covalent SING C1 H22 no N 3 . bmse001321 BMET001321
4 covalent SING C2 H23 no N 4 . bmse001321 BMET001321
5 covalent SING C2 H24 no N 5 . bmse001321 BMET001321
6 covalent SING C2 H25 no N 6 . bmse001321 BMET001321
7 covalent SING C3 H26 no N 7 . bmse001321 BMET001321
8 covalent DOUB C4 C3 no E 8 . bmse001321 BMET001321
9 covalent SING C4 H27 no N 9 . bmse001321 BMET001321
10 covalent AROM C5 C7 yes N 10 . bmse001321 BMET001321
11 covalent SING C5 H28 no N 11 . bmse001321 BMET001321
12 covalent AROM C6 C8 yes N 12 . bmse001321 BMET001321
13 covalent SING C6 H29 no N 13 . bmse001321 BMET001321
14 covalent AROM C7 C14 yes N 14 . bmse001321 BMET001321
15 covalent SING C7 H30 no N 15 . bmse001321 BMET001321
16 covalent AROM C8 C14 yes N 16 . bmse001321 BMET001321
17 covalent SING C8 H31 no N 17 . bmse001321 BMET001321
18 covalent AROM C9 C15 yes N 18 . bmse001321 BMET001321
19 covalent SING C9 H32 no N 19 . bmse001321 BMET001321
20 covalent AROM C10 C16 yes N 20 . bmse001321 BMET001321
21 covalent SING C10 H33 no N 21 . bmse001321 BMET001321
22 covalent SING C11 H34 no N 22 . bmse001321 BMET001321
23 covalent SING C12 C3 no N 23 . bmse001321 BMET001321
24 covalent AROM C12 C5 yes N 24 . bmse001321 BMET001321
25 covalent AROM C12 C6 yes N 25 . bmse001321 BMET001321
26 covalent SING C13 C4 no N 26 . bmse001321 BMET001321
27 covalent AROM C13 C9 yes N 27 . bmse001321 BMET001321
28 covalent AROM C13 C10 yes N 28 . bmse001321 BMET001321
29 covalent AROM C15 C11 yes N 29 . bmse001321 BMET001321
30 covalent AROM C16 C11 yes N 30 . bmse001321 BMET001321
31 covalent SING O17 C14 no N 31 . bmse001321 BMET001321
32 covalent SING O17 H35 no N 32 . bmse001321 BMET001321
33 covalent SING O18 C1 no N 33 . bmse001321 BMET001321
34 covalent SING O18 C15 no N 34 . bmse001321 BMET001321
35 covalent SING O19 C2 no N 35 . bmse001321 BMET001321
36 covalent SING O19 C16 no N 36 . bmse001321 BMET001321
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_code
_Chem_comp_db_link.Entry_mol_name
_Chem_comp_db_link.Entry_experimental_method
_Chem_comp_db_link.Entry_relation_type
_Chem_comp_db_link.Entry_details
_Chem_comp_db_link.Entry_ID
_Chem_comp_db_link.Comp_ID
no 'BMRB Ligand Expo' 3RL 'comp id' . . . 'same molecule' . bmse001321 BMET001321
no PubChem 5281727 cid . . . 'same molecule' . bmse001321 BMET001321
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse001321
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 Pterostilbene 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 5 . . mg . Avachem Pterostilbene 3543 bmse001321 1
2 DMSO . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001321 1
3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001321 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 bmse001321
_Sample_condition_list.ID 1
_Sample_condition_list.Name .
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pressure 1 . atm bmse001321 1
temperature 298 0.1 K bmse001321 1
stop_
save_
############################
# Computer software used #
############################
save_software_alatis
_Software.Sf_category software
_Software.Sf_framecode software_alatis
_Software.Entry_ID bmse001321
_Software.ID 1
_Software.Type .
_Software.Name ALATIS
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
NMRFAM . http://alatis.nmrfam.wisc.edu/ bmse001321 1
stop_
loop_
_Task.Software_module
_Task.Task
_Task.Entry_ID
_Task.Software_ID
. 'atom nomenclature correction' bmse001321 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
3 $citation_alatis bmse001321 1
stop_
save_
save_software_nmrbot
_Software.Sf_category software
_Software.Sf_framecode software_nmrbot
_Software.Entry_ID bmse001321
_Software.ID 2
_Software.Type .
_Software.Name NMRBot
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
NMRFAM . http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001321 2
stop_
loop_
_Task.Software_module
_Task.Task
_Task.Entry_ID
_Task.Software_ID
. collection bmse001321 2
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
4 $citation_nmrbot bmse001321 2
stop_
save_
save_software_topspin
_Software.Sf_category software
_Software.Sf_framecode software_topspin
_Software.Entry_ID bmse001321
_Software.ID 3
_Software.Type .
_Software.Name TopSpin
_Software.Version 3
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse001321 3
stop_
loop_
_Task.Software_module
_Task.Task
_Task.Entry_ID
_Task.Software_ID
. collection bmse001321 3
. 'data analysis' bmse001321 3
. 'peak picking' bmse001321 3
. processing bmse001321 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_kerry
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_kerry
_NMR_spectrometer.Entry_ID bmse001321
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details 'equipped with SampleJet automated sample changer'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Avance III'
_NMR_spectrometer.Serial_number .
_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 bmse001321
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '1D 1H' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001321 1
2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001321 1
3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001321 1
4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001321 1
5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001321 1
6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001321 1
7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001321 1
8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001321 1
9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001321 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001321 1
stop_
loop_
_Experiment_file.Experiment_ID
_Experiment_file.Name
_Experiment_file.Type
_Experiment_file.Content
_Experiment_file.Directory_path
_Experiment_file.Details
_Experiment_file.Entry_ID
_Experiment_file.Experiment_list_ID
1 1 text/directory 'NMR experiment directory' nmr/set01 '1D 1H' bmse001321 1
1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001321 1
1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001321 1
2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001321 1
2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001321 1
3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001321 1
3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001321 1
3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001321 1
4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001321 1
4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001321 1
4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001321 1
5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001321 1
5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001321 1
5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001321 1
6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001321 1
6 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001321 1
6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001321 1
7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001321 1
8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001321 1
8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001321 1
9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001321 1
9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001321 1
10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001321 1
10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001321 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_ref_set01
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_ref_set01
_Chem_shift_reference.Entry_ID bmse001321
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name .
_Chem_shift_reference.Details .
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.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_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.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 TMS 'methyl carbons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001321 1
H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001321 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chem_shift_set01
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_set01
_Assigned_chem_shift_list.Entry_ID bmse001321
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref_set01
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '1D 1H' 1 $sample_1 . bmse001321 1
2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001321 1
3 '1D 13C' 1 $sample_1 . bmse001321 1
4 '1D DEPT90' 1 $sample_1 . bmse001321 1
5 '1D DEPT135' 1 $sample_1 . bmse001321 1
6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001321 1
7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001321 1
8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001321 1
9 '2D 1H-1H COSY' 1 $sample_1 . bmse001321 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001321 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
3 $software_topspin . . bmse001321 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_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.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_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 1 1 BMET001321 C1 C 13 55.1724 . . 1 . . . . . . . . . bmse001321 1
2 2 1 1 1 1 BMET001321 C2 C 13 55.1724 . . 1 . . . . . . . . . bmse001321 1
3 3 1 1 1 1 BMET001321 C3 C 13 128.961 . . 1 . . . . . . . . . bmse001321 1
4 4 1 1 1 1 BMET001321 C4 C 13 125.1438 . . 1 . . . . . . . . . bmse001321 1
5 5 1 1 1 1 BMET001321 C5 C 13 115.5662 . . 1 . . . . . . . . . bmse001321 1
6 6 1 1 1 1 BMET001321 C6 C 13 115.5662 . . 1 . . . . . . . . . bmse001321 1
7 7 1 1 1 1 BMET001321 C7 C 13 127.9539 . . 1 . . . . . . . . . bmse001321 1
8 8 1 1 1 1 BMET001321 C8 C 13 127.9539 . . 1 . . . . . . . . . bmse001321 1
9 9 1 1 1 1 BMET001321 C9 C 13 104.0372 . . 1 . . . . . . . . . bmse001321 1
10 10 1 1 1 1 BMET001321 C10 C 13 104.0372 . . 1 . . . . . . . . . bmse001321 1
11 11 1 1 1 1 BMET001321 C11 C 13 99.2746 . . 1 . . . . . . . . . bmse001321 1
12 12 1 1 1 1 BMET001321 C12 C 13 127.9539 . . 1 . . . . . . . . . bmse001321 1
13 13 1 1 1 1 BMET001321 C13 C 13 139.6155 . . 1 . . . . . . . . . bmse001321 1
14 14 1 1 1 1 BMET001321 C14 C 13 157.3878 . . 1 . . . . . . . . . bmse001321 1
15 15 1 1 1 1 BMET001321 C15 C 13 160.6344 . . 1 . . . . . . . . . bmse001321 1
16 16 1 1 1 1 BMET001321 C16 C 13 160.6344 . . 1 . . . . . . . . . bmse001321 1
17 20 1 1 1 1 BMET001321 H20 H 1 3.7626 . . 1 . . . . . . . . . bmse001321 1
18 21 1 1 1 1 BMET001321 H21 H 1 3.7626 . . 1 . . . . . . . . . bmse001321 1
19 22 1 1 1 1 BMET001321 H22 H 1 3.7626 . . 1 . . . . . . . . . bmse001321 1
20 23 1 1 1 1 BMET001321 H23 H 1 3.7626 . . 1 . . . . . . . . . bmse001321 1
21 24 1 1 1 1 BMET001321 H24 H 1 3.7626 . . 1 . . . . . . . . . bmse001321 1
22 25 1 1 1 1 BMET001321 H25 H 1 3.7626 . . 1 . . . . . . . . . bmse001321 1
23 26 1 1 1 1 BMET001321 H26 H 1 7.1582 . . 1 . . . . . . . . . bmse001321 1
24 27 1 1 1 1 BMET001321 H27 H 1 6.9382 . . 1 . . . . . . . . . bmse001321 1
25 28 1 1 1 1 BMET001321 H28 H 1 6.7714 . . 1 . . . . . . . . . bmse001321 1
26 29 1 1 1 1 BMET001321 H29 H 1 6.7714 . . 1 . . . . . . . . . bmse001321 1
27 30 1 1 1 1 BMET001321 H30 H 1 7.4066 . . 1 . . . . . . . . . bmse001321 1
28 31 1 1 1 1 BMET001321 H31 H 1 7.4066 . . 1 . . . . . . . . . bmse001321 1
29 32 1 1 1 1 BMET001321 H32 H 1 6.7182 . . 1 . . . . . . . . . bmse001321 1
30 33 1 1 1 1 BMET001321 H33 H 1 6.7182 . . 1 . . . . . . . . . bmse001321 1
31 34 1 1 1 1 BMET001321 H34 H 1 6.3775 . . 1 . . . . . . . . . bmse001321 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_1H_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01
_Spectral_peak_list.Entry_ID bmse001321
_Spectral_peak_list.ID 1
_Spectral_peak_list.Name .
_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.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 1H'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001321 1
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
3 $software_topspin . . bmse001321 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Peak_ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 . . . bmse001321 1
2 . . . bmse001321 1
3 . . . bmse001321 1
4 . . . bmse001321 1
5 . . . bmse001321 1
6 . . . bmse001321 1
7 . . . bmse001321 1
8 . . . bmse001321 1
9 . . . bmse001321 1
10 . . . bmse001321 1
11 . . . bmse001321 1
12 . . . bmse001321 1
13 . . . bmse001321 1
14 . . . bmse001321 1
15 . . . bmse001321 1
16 . . . bmse001321 1
17 . . . bmse001321 1
18 . . . bmse001321 1
19 . . . bmse001321 1
20 . . . bmse001321 1
21 . . . bmse001321 1
22 . . . bmse001321 1
23 . . . bmse001321 1
24 . . . bmse001321 1
25 . . . bmse001321 1
26 . . . bmse001321 1
27 . . . bmse001321 1
28 . . . bmse001321 1
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 1.661515 . 'relative height' bmse001321 1
2 . 1.252414 . 'relative height' bmse001321 1
3 . 0.4434249 . 'relative height' bmse001321 1
4 . 0.4528049 . 'relative height' bmse001321 1
5 . 1.327447 . 'relative height' bmse001321 1
6 . 0.1777115 . 'relative height' bmse001321 1
7 . 0.5797259 . 'relative height' bmse001321 1
8 . 0.7869904 . 'relative height' bmse001321 1
9 . 0.8582187 . 'relative height' bmse001321 1
10 . 0.6447315 . 'relative height' bmse001321 1
11 . 0.1836663 . 'relative height' bmse001321 1
12 . 1.457179 . 'relative height' bmse001321 1
13 . 0.4632252 . 'relative height' bmse001321 1
14 . 0.4614099 . 'relative height' bmse001321 1
15 . 1.43165 . 'relative height' bmse001321 1
16 . 0.1780621 . 'relative height' bmse001321 1
17 . 2.012907 . 'relative height' bmse001321 1
18 . 2.059544 . 'relative height' bmse001321 1
19 . 0.5269376 . 'relative height' bmse001321 1
20 . 0.9647705 . 'relative height' bmse001321 1
21 . 0.5015833 . 'relative height' bmse001321 1
22 . 15.0 . 'relative height' bmse001321 1
23 . 0.2428316 . 'relative height' bmse001321 1
24 . 0.225079 . 'relative height' bmse001321 1
25 . 0.209583 . 'relative height' bmse001321 1
26 . 0.1955134 . 'relative height' bmse001321 1
27 . 0.1812887 . 'relative height' bmse001321 1
28 . 11.13128 . 'relative height' bmse001321 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 9.611365 . . . . . . . . . . . bmse001321 1
2 . 1 7.42544 . . . . . . . . . . . bmse001321 1
3 . 1 7.421751 . . . . . . . . . . . bmse001321 1
4 . 1 7.411826 . . . . . . . . . . . bmse001321 1
5 . 1 7.408193 . . . . . . . . . . . bmse001321 1
6 . 1 7.402787 . . . . . . . . . . . bmse001321 1
7 . 1 7.177323 . . . . . . . . . . . bmse001321 1
8 . 1 7.144541 . . . . . . . . . . . bmse001321 1
9 . 1 6.959742 . . . . . . . . . . . bmse001321 1
10 . 1 6.926966 . . . . . . . . . . . bmse001321 1
11 . 1 6.782661 . . . . . . . . . . . bmse001321 1
12 . 1 6.777117 . . . . . . . . . . . bmse001321 1
13 . 1 6.7733 . . . . . . . . . . . bmse001321 1
14 . 1 6.763759 . . . . . . . . . . . bmse001321 1
15 . 1 6.759874 . . . . . . . . . . . bmse001321 1
16 . 1 6.754242 . . . . . . . . . . . bmse001321 1
17 . 1 6.718863 . . . . . . . . . . . bmse001321 1
18 . 1 6.714408 . . . . . . . . . . . bmse001321 1
19 . 1 6.375317 . . . . . . . . . . . bmse001321 1
20 . 1 6.370865 . . . . . . . . . . . bmse001321 1
21 . 1 6.366388 . . . . . . . . . . . bmse001321 1
22 . 1 3.766874 . . . . . . . . . . . bmse001321 1
23 . 1 3.756884 . . . . . . . . . . . bmse001321 1
24 . 1 3.755873 . . . . . . . . . . . bmse001321 1
25 . 1 3.754895 . . . . . . . . . . . bmse001321 1
26 . 1 3.7539 . . . . . . . . . . . bmse001321 1
27 . 1 3.752976 . . . . . . . . . . . bmse001321 1
28 . 1 3.363801 . . . . . . . . . . . bmse001321 1
stop_
save_
save_spectral_peaks_1D_13C_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01
_Spectral_peak_list.Entry_ID bmse001321
_Spectral_peak_list.ID 2
_Spectral_peak_list.Name .
_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.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001321 2
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
3 $software_topspin . . bmse001321 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Peak_ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 . . . bmse001321 2
2 . . . bmse001321 2
3 . . . bmse001321 2
4 . . . bmse001321 2
5 . . . bmse001321 2
6 . . . bmse001321 2
7 . . . bmse001321 2
8 . . . bmse001321 2
9 . . . bmse001321 2
10 . . . bmse001321 2
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 1.249639 . 'relative height' bmse001321 2
2 . 0.5150156 . 'relative height' bmse001321 2
3 . 0.4951811 . 'relative height' bmse001321 2
4 . 0.6823791 . 'relative height' bmse001321 2
5 . 1.93597 . 'relative height' bmse001321 2
6 . 0.6755233 . 'relative height' bmse001321 2
7 . 1.41097 . 'relative height' bmse001321 2
8 . 1.529046 . 'relative height' bmse001321 2
9 . 0.487107 . 'relative height' bmse001321 2
10 . 2.04237 . 'relative height' bmse001321 2
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 160.634445 . . . . . . . . . . . bmse001321 2
2 . 1 157.387756 . . . . . . . . . . . bmse001321 2
3 . 1 139.61554 . . . . . . . . . . . bmse001321 2
4 . 1 128.960983 . . . . . . . . . . . bmse001321 2
5 . 1 127.953934 . . . . . . . . . . . bmse001321 2
6 . 1 125.143791 . . . . . . . . . . . bmse001321 2
7 . 1 115.566216 . . . . . . . . . . . bmse001321 2
8 . 1 104.037163 . . . . . . . . . . . bmse001321 2
9 . 1 99.274605 . . . . . . . . . . . bmse001321 2
10 . 1 55.172428 . . . . . . . . . . . bmse001321 2
stop_
loop_
_Assigned_spectral_transition.Spectral_transition_ID
_Assigned_spectral_transition.Spectral_dim_ID
_Assigned_spectral_transition.Contribution_fractional_val
_Assigned_spectral_transition.Peak_ID
_Assigned_spectral_transition.Set_ID
_Assigned_spectral_transition.Magnetization_linkage_ID
_Assigned_spectral_transition.Assembly_atom_ID
_Assigned_spectral_transition.Val
_Assigned_spectral_transition.Assigned_chem_shift_list_ID
_Assigned_spectral_transition.Atom_chem_shift_ID
_Assigned_spectral_transition.Entity_assembly_ID
_Assigned_spectral_transition.Entity_ID
_Assigned_spectral_transition.Comp_index_ID
_Assigned_spectral_transition.Comp_ID
_Assigned_spectral_transition.Atom_ID
_Assigned_spectral_transition.Figure_of_merit
_Assigned_spectral_transition.Resonance_ID
_Assigned_spectral_transition.Details
_Assigned_spectral_transition.Entry_ID
_Assigned_spectral_transition.Spectral_peak_list_ID
1 1 . . . . 15 160.634445 1 . 1 1 1 BMET001321 C15 . . . bmse001321 2
2 1 . . . . 14 157.387756 1 . 1 1 1 BMET001321 C14 . . . bmse001321 2
3 1 . . . . 13 139.61554 1 . 1 1 1 BMET001321 C13 . . . bmse001321 2
4 1 . . . . 3 128.960983 1 . 1 1 1 BMET001321 C3 . . . bmse001321 2
5 1 . . . . 7 127.953934 1 . 1 1 1 BMET001321 C7 . . . bmse001321 2
6 1 . . . . 4 125.143791 1 . 1 1 1 BMET001321 C4 . . . bmse001321 2
7 1 . . . . 5 115.566216 1 . 1 1 1 BMET001321 C5 . . . bmse001321 2
8 1 . . . . 9 104.037163 1 . 1 1 1 BMET001321 C9 . . . bmse001321 2
9 1 . . . . 11 99.274605 1 . 1 1 1 BMET001321 C11 . . . bmse001321 2
10 1 . . . . 1 55.172428 1 . 1 1 1 BMET001321 C1 . . . bmse001321 2
stop_
save_
save_spectral_peaks_1D_DEPT90_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01
_Spectral_peak_list.Entry_ID bmse001321
_Spectral_peak_list.ID 3
_Spectral_peak_list.Name .
_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.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001321 3
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
3 $software_topspin . . bmse001321 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Peak_ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 . . . bmse001321 3
2 . . . bmse001321 3
3 . . . bmse001321 3
4 . . . bmse001321 3
5 . . . bmse001321 3
6 . . . bmse001321 3
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 6.9921 . 'relative height' bmse001321 3
2 . 14.16123 . 'relative height' bmse001321 3
3 . 6.729619 . 'relative height' bmse001321 3
4 . 13.952 . 'relative height' bmse001321 3
5 . 15.0 . 'relative height' bmse001321 3
6 . 6.244844 . 'relative height' bmse001321 3
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 128.699677 . . . . . . . . . . . bmse001321 3
2 . 1 127.6931 . . . . . . . . . . . bmse001321 3
3 . 1 124.883018 . . . . . . . . . . . bmse001321 3
4 . 1 115.306168 . . . . . . . . . . . bmse001321 3
5 . 1 103.776611 . . . . . . . . . . . bmse001321 3
6 . 1 99.014488 . . . . . . . . . . . bmse001321 3
stop_
save_
save_spectral_peaks_1D_DEPT135_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01
_Spectral_peak_list.Entry_ID bmse001321
_Spectral_peak_list.ID 4
_Spectral_peak_list.Name .
_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.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001321 4
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
3 $software_topspin . . bmse001321 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Peak_ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 . . . bmse001321 4
2 . . . bmse001321 4
3 . . . bmse001321 4
4 . . . bmse001321 4
5 . . . bmse001321 4
6 . . . bmse001321 4
7 . . . bmse001321 4
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 3.787957 . 'relative height' bmse001321 4
2 . 6.230087 . 'relative height' bmse001321 4
3 . 3.337817 . 'relative height' bmse001321 4
4 . 5.88065 . 'relative height' bmse001321 4
5 . 8.256742 . 'relative height' bmse001321 4
6 . 3.039283 . 'relative height' bmse001321 4
7 . 15.0 . 'relative height' bmse001321 4
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 128.69516 . . . . . . . . . . . bmse001321 4
2 . 1 127.688766 . . . . . . . . . . . bmse001321 4
3 . 1 124.878853 . . . . . . . . . . . bmse001321 4
4 . 1 115.300652 . . . . . . . . . . . bmse001321 4
5 . 1 103.771362 . . . . . . . . . . . bmse001321 4
6 . 1 99.009232 . . . . . . . . . . . bmse001321 4
7 . 1 54.90675 . . . . . . . . . . . bmse001321 4
stop_
save_
save_spectral_peaks_2D_1H-13C_HSQC_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set01
_Spectral_peak_list.Entry_ID bmse001321
_Spectral_peak_list.ID 5
_Spectral_peak_list.Name .
_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.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C, F2: 1H'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001321 5
2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001321 5
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
3 $software_topspin . . bmse001321 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Peak_ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 . . . bmse001321 5
2 . . . bmse001321 5
3 . . . bmse001321 5
4 . . . bmse001321 5
5 . . . bmse001321 5
6 . . . bmse001321 5
7 . . . bmse001321 5
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 121082.20703125 . 'relative height' bmse001321 5
2 . 468421.15625 . 'relative height' bmse001321 5
3 . 125724.72265625 . 'relative height' bmse001321 5
4 . 554742.890625 . 'relative height' bmse001321 5
5 . 492879.0078125 . 'relative height' bmse001321 5
6 . 200132.4609375 . 'relative height' bmse001321 5
7 . 1950965.359375 . 'relative height' bmse001321 5
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 128.65242802022252 . . . . . . . . . . . bmse001321 5
1 . 2 7.158222729303463 . . . . . . . . . . . bmse001321 5
2 . 1 127.55751373919934 . . . . . . . . . . . bmse001321 5
2 . 2 7.40664890235812 . . . . . . . . . . . bmse001321 5
3 . 1 124.82022803664141 . . . . . . . . . . . bmse001321 5
3 . 2 6.938188118883625 . . . . . . . . . . . bmse001321 5
4 . 1 115.30816022025262 . . . . . . . . . . . bmse001321 5
4 . 2 6.77138768840407 . . . . . . . . . . . bmse001321 5
5 . 1 103.87999241207328 . . . . . . . . . . . bmse001321 5
5 . 2 6.718153508463786 . . . . . . . . . . . bmse001321 5
6 . 1 99.15817457516086 . . . . . . . . . . . bmse001321 5
6 . 2 6.377454756845971 . . . . . . . . . . . bmse001321 5
7 . 1 54.94961842003218 . . . . . . . . . . . bmse001321 5
7 . 2 3.7626120278881965 . . . . . . . . . . . bmse001321 5
stop_
save_