data_bmse000483
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000483
_Entry.Title R-(+)-2-Pyrrolidinone-5-carboxylate
_Entry.Version_type update
_Entry.Submission_date 2008-04-17
_Entry.Accession_date 2008-04-17
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2008-04-17
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.21
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details ?
_Entry.BMRB_internal_directory_name R_2_Pyrrolidinone_5_carboxylate
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.Entry_ID
1 Francisca Jofre F. ? ? bmse000483
2 Mark Anderson M. E. ? bmse000483
3 John Markley J. L. ? bmse000483
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 bmse000483
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000483
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
"13C chemical shifts" 5 bmse000483
"1H chemical shifts" 7 bmse000483
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2008-04-17 2008-04-17 original BMRB "Original spectra from MMC" bmse000483
2 2008-06-17 2008-06-17 update Author "Assignments by na ?" bmse000483
3 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000483
4 2008-08-15 2008-07-09 update BMRB "added synonym, pyroglutamate" bmse000483
5 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000483
6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000483
7 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000483
8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000483
9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000483
10 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000483
11 2011-01-28 2011-01-28 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000483
12 2011-01-28 2011-01-28 update BMRB "Replaced spectral data with new data and images" bmse000483
13 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000483
14 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000483
15 2011-03-28 2011-03-28 update BMRB "Reprocessed assignments for new data" bmse000483
16 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000483
17 2011-07-07 2011-07-07 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000483
18 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000483
19 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000483
20 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000483
21 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165268 to database loop" bmse000483
22 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000483
23 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000483
stop_
save_
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000483
_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
_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.Entry_ID
_Citation_author.Citation_ID
1 D. Wheeler D. L. ? bmse000483 1
2 T. Barrett T. ? ? bmse000483 1
3 D. Benson D. A. ? bmse000483 1
4 S. Bryant S. H. ? bmse000483 1
5 K. Canese K. ? ? bmse000483 1
6 V. Chetvenin V. ? ? bmse000483 1
7 D. Church D. M. ? bmse000483 1
8 M. DiCuccio M. ? ? bmse000483 1
9 R. Edgar R. ? ? bmse000483 1
10 S. Federhen S. ? ? bmse000483 1
11 L. Geer L. Y. ? bmse000483 1
12 W. Helmberg W. ? ? bmse000483 1
13 Y. Kapustin Y. ? ? bmse000483 1
14 D. Kenton D. L. ? bmse000483 1
15 O. Khovayko O. ? ? bmse000483 1
16 D. Lipman D. J. ? bmse000483 1
17 T. Madden T. L. ? bmse000483 1
18 D. Maglott D. R. ? bmse000483 1
19 J. Ostell J. ? ? bmse000483 1
20 K. Pruitt K. D. ? bmse000483 1
21 G. Schuler G. D. ? bmse000483 1
22 L. Schriml L. M. ? bmse000483 1
23 E. Sequeira E. ? ? bmse000483 1
24 S. Sherry S. T. ? bmse000483 1
25 K. Sirotkin K. ? ? bmse000483 1
26 A. Souvorov A. ? ? bmse000483 1
27 G. Starchenko G. ? ? bmse000483 1
28 T. Suzek T. O. ? bmse000483 1
29 R. Tatusov R. ? ? bmse000483 1
30 T. Tatusova T. A. ? bmse000483 1
31 L. Bagner L. ? ? bmse000483 1
32 E. Yaschenko E. ? ? bmse000483 1
stop_
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000483
_Assembly.ID 1
_Assembly.Name R-(+)-2-Pyrrolidinone-5-carboxylate
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions ?
_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.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 R-(+)-2-Pyrrolidinone-5-carboxylate 1 $R-(+)-2-Pyrrolidinone-5-carboxylate yes native no no . . . bmse000483 1
stop_
save_
save_R-(+)-2-Pyrrolidinone-5-carboxylate
_Entity.Sf_category entity
_Entity.Sf_framecode R-(+)-2-Pyrrolidinone-5-carboxylate
_Entity.Entry_ID bmse000483
_Entity.ID 1
_Entity.BMRB_code ?
_Entity.Name R-(+)-2-Pyrrolidinone-5-carboxylate
_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 bmse000483 1
stop_
save_
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 bmse000483
_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.Subvariant
_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.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $R-(+)-2-Pyrrolidinone-5-carboxylate . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000483 1
stop_
save_
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 bmse000483
_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_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_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.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $R-(+)-2-Pyrrolidinone-5-carboxylate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000483 1
stop_
save_
save_chem_comp_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1
_Chem_comp.Entry_ID bmse000483
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name R-(+)-2-Pyrrolidinone-5-carboxylate
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000483
_Chem_comp.PDB_code ?
_Chem_comp.InCHi_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
_Chem_comp.Mon_nstd_flag ?
_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.Formal_charge ?
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C5 H7 N O3'
_Chem_comp.Formula_weight 129.11398
_Chem_comp.Formula_mono_iso_wt_nat 129.0425930962
_Chem_comp.Formula_mono_iso_wt_13C 134.0593672852
_Chem_comp.Formula_mono_iso_wt_15N 130.0396279894
_Chem_comp.Formula_mono_iso_wt_13C_15N 135.0564021784
_Chem_comp.Image_file_name standards/R_2_Pyrrolidinone_5_carboxylate/lit/439685.png
_Chem_comp.Image_file_format ?
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name standards/R_2_Pyrrolidinone_5_carboxylate/lit/439685.mol
_Chem_comp.Struct_file_format ?
_Chem_comp.Stereochem_param_file_name ?
_Chem_comp.Details ?
_Chem_comp.DB_query_date ?
_Chem_comp.DB_last_query_revised_last_date ?
loop_
_Chem_comp_common_name.Name
_Chem_comp_common_name.Type
_Chem_comp_common_name.Entry_ID
_Chem_comp_common_name.Comp_ID
5-Oxo-D-proline synonym bmse000483 1
"(R)-()-2-Pyrrolidone-5-carboxylic acid" synonym bmse000483 1
"(2R)-5-oxopyrrolidine-2-carboxylic acid" synonym bmse000483 1
"D-Pyroglutamic acid" synonym bmse000483 1
"D-5-Oxo-2-pyrrolidinecarboxylic acid" synonym bmse000483 1
5-oxo-D-proline synonym bmse000483 1
"D-5-Pyrrolidone-2-carboxylic acid" synonym bmse000483 1
pyroglutamate synonym bmse000483 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
"(2R)-5-oxopyrrolidine-2-carboxylic acid" PUBCHEM_IUPAC_NAME bmse000483 1
"pyroglutamic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000483 1
"(2R)-5-oxopyrrolidine-2-carboxylic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000483 1
"(2R)-5-oxo-2-pyrrolidinecarboxylic acid" PUBCHEM_IUPAC_CAS_NAME bmse000483 1
"(2R)-5-oxopyrrolidine-2-carboxylic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000483 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical C1CC(=O)NC1C(=O)O bmse000483 1
isomeric C1CC(=O)N[C@H]1C(=O)O bmse000483 1
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
O1 O ? ? ? ? 2.0000 -0.1410 bmse000483 1
O2 O ? ? ? ? 6.2633 0.5282 bmse000483 1
O3 O ? ? ? ? 5.7281 -1.1191 bmse000483 1
N4 N ? ? ? ? 3.7601 -0.4197 bmse000483 1
C5 C ? ? ? ? 4.5691 0.1681 bmse000483 1
C6 C ? ? ? ? 4.2601 1.1191 bmse000483 1
C7 C ? ? ? ? 3.2601 1.1191 bmse000483 1
C8 C ? ? ? ? 2.9511 0.1681 bmse000483 1
C9 C ? ? ? ? 5.5201 -0.1410 bmse000483 1
H10 H ? ? ? ? 4.6661 -0.4443 bmse000483 1
H11 H ? ? ? ? 4.8665 1.2480 bmse000483 1
H12 H ? ? ? ? 4.1953 1.7357 bmse000483 1
H13 H ? ? ? ? 3.3249 1.7357 bmse000483 1
H14 H ? ? ? ? 2.6536 1.2480 bmse000483 1
H15 H ? ? ? ? 3.7601 -1.0397 bmse000483 1
H16 H ? ? ? ? 6.8529 0.3366 bmse000483 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
O1 O1 BMRB bmse000483 1
O2 O2 BMRB bmse000483 1
O3 O3 BMRB bmse000483 1
N4 N4 BMRB bmse000483 1
C5 C5 BMRB bmse000483 1
C6 C6 BMRB bmse000483 1
C7 C7 BMRB bmse000483 1
C8 C8 BMRB bmse000483 1
C9 C9 BMRB bmse000483 1
H10 H10 BMRB bmse000483 1
H11 H11 BMRB bmse000483 1
H12 H12 BMRB bmse000483 1
H13 H13 BMRB bmse000483 1
H14 H14 BMRB bmse000483 1
H15 H15 BMRB bmse000483 1
H16 H16 BMRB bmse000483 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.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 covalent DOUB O1 C8 ? bmse000483 1
2 covalent SING O2 C9 ? bmse000483 1
3 covalent SING O2 H16 ? bmse000483 1
4 covalent DOUB O3 C9 ? bmse000483 1
5 covalent SING N4 C5 ? bmse000483 1
6 covalent SING N4 C8 ? bmse000483 1
7 covalent SING N4 H15 ? bmse000483 1
8 covalent SING C5 C6 ? bmse000483 1
9 covalent SING C5 C9 ? bmse000483 1
10 covalent SING C5 H10 ? bmse000483 1
11 covalent SING C6 C7 ? bmse000483 1
12 covalent SING C6 H11 ? bmse000483 1
13 covalent SING C6 H12 ? bmse000483 1
14 covalent SING C7 C8 ? bmse000483 1
15 covalent SING C7 H13 ? bmse000483 1
16 covalent SING C7 H14 ? bmse000483 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_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 PubChem 85165268 sid ? R-(+)-2-Pyrrolidinone-5-carboxylate ? "matching entry" ? bmse000483 1
no PubChem 439685 cid ? R-(+)-2-Pyrrolidinone-5-carboxylate ? "matching entry" ? bmse000483 1
no PubChem 5301 sid ? R-(+)-2-Pyrrolidinone-5-carboxylate ? "matching entry" ? bmse000483 1
no PubChem 8143592 sid ? R-(+)-2-Pyrrolidinone-5-carboxylate ? "matching entry" ? bmse000483 1
no PubChem 36883865 sid ? R-(+)-2-Pyrrolidinone-5-carboxylate ? "matching entry" ? bmse000483 1
no PubChem 24866442 sid ? R-(+)-2-Pyrrolidinone-5-carboxylate ? "matching entry" ? bmse000483 1
no "CAS Registry" 4042-36-8 "registry number" ? R-(+)-2-Pyrrolidinone-5-carboxylate ? "matching entry" ? bmse000483 1
no Sigma-Aldrich 422614_ALDRICH ? ? R-(+)-2-Pyrrolidinone-5-carboxylate ? "matching entry" ? bmse000483 1
no ChEBI CHEBI:16924 ? ? R-(+)-2-Pyrrolidinone-5-carboxylate ? "matching entry" ? bmse000483 1
no ChemSpider 388752 ? ? R-(+)-2-Pyrrolidinone-5-carboxylate ? "matching entry" ? bmse000483 1
no KEGG C02237 "compound ID" ? R-(+)-2-Pyrrolidinone-5-carboxylate ? "matching entry" ? bmse000483 1
yes MMCD cq_01415 ? ? R-(+)-2-Pyrrolidinone-5-carboxylate ? "matching entry" ? bmse000483 1
yes MDL MFCD00066212 ? ? R-(+)-2-Pyrrolidinone-5-carboxylate ? "matching entry" ? bmse000483 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 bmse000483 1
stop_
save_
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000483
_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.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 Pyroglutamate "natural abundance" 1 $R-(+)-2-Pyrrolidinone-5-carboxylate ? Solute 100 ? ? mM ? sigma "2-Pyrrolidone-5-carboxylic acid" ? bmse000483 1
2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000483 1
3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000483 1
4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000483 1
5 DSS ? ? ? ? Reference 500 ? ? uM ? ? ? ? bmse000483 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID bmse000483
_Sample.ID 2
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.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 Pyroglutamate "natural abundance" 1 $R-(+)-2-Pyrrolidinone-5-carboxylate ? Solute 0.5 ? ? mM ? sigma "2-Pyrrolidone-5-carboxylic acid" ? bmse000483 2
2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000483 2
3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000483 2
4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000483 2
5 DSS ? ? ? ? Reference 2.5 ? ? uM ? ? ? ? bmse000483 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID bmse000483
_Sample.ID 3
_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.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 Pyroglutamate "natural abundance" 1 $R-(+)-2-Pyrrolidinone-5-carboxylate ? Solute 2.0 ? ? mM ? sigma "2-Pyrrolidone-5-carboxylic acid" ? bmse000483 3
2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000483 3
3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000483 3
4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000483 3
5 DSS ? ? ? ? Reference 10 ? ? uM ? ? ? ? bmse000483 3
stop_
save_
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID bmse000483
_Sample_condition_list.ID 1
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
pH 7.4 ? pH bmse000483 1
temperature 298 ? K bmse000483 1
stop_
save_
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000483
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
_Software.Details ?
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Bruker Biospin" ? ? bmse000483 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000483 1
Processing bmse000483 1
"Data analysis" bmse000483 1
"Peak picking" bmse000483 1
stop_
save_
save_Bruker_DMX_500
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_500
_NMR_spectrometer.Entry_ID bmse000483
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Field_strength 500
save_
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000483
_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.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.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 "1D 1H, 0.5 mM" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000483 1
2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000483 1
3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000483 1
4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000483 1
5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000483 1
6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000483 1
7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000483 1
8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000483 1
9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000483 1
10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000483 1
stop_
loop_
_Experiment_file.Experiment_ID
_Experiment_file.Name
_Experiment_file.Type
_Experiment_file.Details
_Experiment_file.Entry_ID
_Experiment_file.Experiment_list_ID
1 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/1H.5/* "Time-domain (raw spectral data)" ? bmse000483 1
1 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H.5/00.png "Spectral image" ? bmse000483 1
1 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H.5/01.png "Spectral image" ? bmse000483 1
1 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H.5/02.png "Spectral image" ? bmse000483 1
2 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/1H_2/* "Time-domain (raw spectral data)" ? bmse000483 1
2 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H_2/00.png "Spectral image" ? bmse000483 1
2 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H_2/01.png "Spectral image" ? bmse000483 1
2 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H_2/02.png "Spectral image" ? bmse000483 1
3 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/1H/* "Time-domain (raw spectral data)" ? bmse000483 1
3 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H/00.png "Spectral image" ? bmse000483 1
3 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H/01.png "Spectral image" ? bmse000483 1
4 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000483 1
4 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000483 1
4 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000483 1
5 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/13C/* "Time-domain (raw spectral data)" ? bmse000483 1
5 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/13C/00.png "Spectral image" ? bmse000483 1
5 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/13C/01.png "Spectral image" ? bmse000483 1
6 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000483 1
6 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000483 1
7 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000483 1
7 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000483 1
7 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000483 1
8 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000483 1
8 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000483 1
8 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000483 1
9 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000483 1
9 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000483 1
9 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000483 1
10 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000483 1
10 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000483 1
10 standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000483 1
stop_
save_
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 bmse000483
_Chem_shift_reference.ID 1
_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.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.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000483 1
C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000483 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# Index Value Definition #
# #
# 1 Unique (geminal atoms and geminal methyl #
# groups with identical chemical shifts #
# are assumed to be assigned to #
# stereospecific atoms) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups #
# 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) #
# 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 bmse000483
_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
_Assigned_chem_shift_list.Error_derivation_method ?
_Assigned_chem_shift_list.Details ?
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, 0.5 mM" 1 $sample_1 bmse000483 1
2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000483 1
3 "1D 1H" 1 $sample_1 bmse000483 1
4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000483 1
5 "1D 13C" 1 $sample_1 bmse000483 1
6 "1D DEPT90" 1 $sample_1 bmse000483 1
7 "1D DEPT135" 1 $sample_1 bmse000483 1
8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000483 1
9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000483 1
10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000483 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
1 $software_1 ? ? bmse000483 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.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_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 C5 C 13 59.758 ? ? 1 ? ? ? C5 ? bmse000483 1
2 1 1 1 C6 C 13 27.585 ? ? 1 ? ? ? C6 ? bmse000483 1
3 1 1 1 C7 C 13 32.186 ? ? 1 ? ? ? C7 ? bmse000483 1
4 1 1 1 C8 C 13 184.637 ? ? 1 ? ? ? C8 ? bmse000483 1
5 1 1 1 C9 C 13 181.004 ? ? 1 ? ? ? C9 ? bmse000483 1
6 1 1 1 H10 H 1 4.307 ? ? 1 ? ? ? H10 ? bmse000483 1
7 1 1 1 H11 H 1 2.538 ? ? 2 ? ? ? H11 ? bmse000483 1
8 1 1 1 H11 H 1 2.125 ? ? 2 ? ? ? H11 ? bmse000483 1
9 1 1 1 H12 H 1 2.538 ? ? 2 ? ? ? H12 ? bmse000483 1
10 1 1 1 H12 H 1 2.125 ? ? 2 ? ? ? H12 ? bmse000483 1
11 1 1 1 H13 H 1 2.417 ? ? 1 ? ? ? H13 ? bmse000483 1
12 1 1 1 H14 H 1 2.417 ? ? 1 ? ? ? H14 ? bmse000483 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 7 bmse000483 1
1 9 bmse000483 1
2 8 bmse000483 1
2 10 bmse000483 1
stop_
save_
save_spectral_peak_1H
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H
_Spectral_peak_list.Entry_ID bmse000483
_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 3
_Spectral_peak_list.Experiment_name '1D 1H'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000483 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
1 $software_1 ? ? bmse000483 1
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000483 1
2 ? ? bmse000483 1
3 ? ? bmse000483 1
4 ? ? bmse000483 1
stop_
loop_
_Peak_general_char.Peak_ID
_Peak_general_char.Intensity_val
_Peak_general_char.Intensity_val_err
_Peak_general_char.Measurement_method
_Peak_general_char.Entry_ID
_Peak_general_char.Spectral_peak_list_ID
1 0.5 ? integration bmse000483 1
2 1 0.5 integration bmse000483 1
3 2 0.5 integration bmse000483 1
4 1 0.5 integration bmse000483 1
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 4.307 ? ? ? dd bmse000483 1
2 1 2.538 ? ? ? m bmse000483 1
3 1 2.417 ? ? ? m bmse000483 1
4 1 2.125 ? ? ? m bmse000483 1
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 4.307 ? ? ? 1 1 1 1 H10 ? bmse000483 1
2 1 ? ? 2.538 ? ? ? 1 1 1 1 H11 ? bmse000483 1
2 1 ? ? 2.538 ? ? ? 1 1 1 1 H12 ? bmse000483 1
3 1 ? ? 2.417 ? ? ? 1 1 1 1 H13 ? bmse000483 1
3 1 ? ? 2.417 ? ? ? 1 1 1 1 H14 ? bmse000483 1
4 1 ? ? 2.125 ? ? ? 1 1 1 1 H11 ? bmse000483 1
4 1 ? ? 2.125 ? ? ? 1 1 1 1 H12 ? bmse000483 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 ? ? bmse000483 1
2 ? ? bmse000483 1
3 ? ? bmse000483 1
4 ? ? bmse000483 1
5 ? ? bmse000483 1
6 ? ? bmse000483 1
7 ? ? bmse000483 1
8 ? ? bmse000483 1
9 ? ? bmse000483 1
10 ? ? bmse000483 1
11 ? ? bmse000483 1
12 ? ? bmse000483 1
13 ? ? bmse000483 1
14 ? ? bmse000483 1
15 ? ? bmse000483 1
16 ? ? bmse000483 1
17 ? ? bmse000483 1
18 ? ? bmse000483 1
19 ? ? bmse000483 1
20 ? ? bmse000483 1
21 ? ? bmse000483 1
22 ? ? bmse000483 1
23 ? ? bmse000483 1
24 ? ? bmse000483 1
25 ? ? bmse000483 1
26 ? ? bmse000483 1
27 ? ? bmse000483 1
28 ? ? bmse000483 1
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_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 9.747 ? Height bmse000483 1
2 10.821 ? Height bmse000483 1
3 10.801 ? Height bmse000483 1
4 10.197 ? Height bmse000483 1
5 3.787 ? Height bmse000483 1
6 9.917 ? Height bmse000483 1
7 5.889 ? Height bmse000483 1
8 12.255 ? Height bmse000483 1
9 11.250 ? Height bmse000483 1
10 10.688 ? Height bmse000483 1
11 8.074 ? Height bmse000483 1
12 12.199 ? Height bmse000483 1
13 7.146 ? Height bmse000483 1
14 7.331 ? Height bmse000483 1
15 22.316 ? Height bmse000483 1
16 23.656 ? Height bmse000483 1
17 42.254 ? Height bmse000483 1
18 18.834 ? Height bmse000483 1
19 19.966 ? Height bmse000483 1
20 18.965 ? Height bmse000483 1
21 5.855 ? Height bmse000483 1
22 9.788 ? Height bmse000483 1
23 7.105 ? Height bmse000483 1
24 11.048 ? Height bmse000483 1
25 10.566 ? Height bmse000483 1
26 11.479 ? Height bmse000483 1
27 7.199 ? Height bmse000483 1
28 4.180 ? Height bmse000483 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 4.321 ? bmse000483 1
2 1 4.310 ? bmse000483 1
3 1 4.303 ? bmse000483 1
4 1 4.292 ? bmse000483 1
5 1 2.579 ? bmse000483 1
6 1 2.560 ? bmse000483 1
7 1 2.552 ? bmse000483 1
8 1 2.545 ? bmse000483 1
9 1 2.540 ? bmse000483 1
10 1 2.533 ? bmse000483 1
11 1 2.526 ? bmse000483 1
12 1 2.520 ? bmse000483 1
13 1 2.515 ? bmse000483 1
14 1 2.501 ? bmse000483 1
15 1 2.435 ? bmse000483 1
16 1 2.430 ? bmse000483 1
17 1 2.417 ? bmse000483 1
18 1 2.410 ? bmse000483 1
19 1 2.403 ? bmse000483 1
20 1 2.396 ? bmse000483 1
21 1 2.158 ? bmse000483 1
22 1 2.146 ? bmse000483 1
23 1 2.139 ? bmse000483 1
24 1 2.132 ? bmse000483 1
25 1 2.128 ? bmse000483 1
26 1 2.116 ? bmse000483 1
27 1 2.104 ? bmse000483 1
28 1 2.090 ? bmse000483 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 bmse000483
_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 5
_Spectral_peak_list.Experiment_name '1D 13C'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000483 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
1 $software_1 ? ? bmse000483 2
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000483 2
2 ? ? bmse000483 2
3 ? ? bmse000483 2
4 ? ? bmse000483 2
5 ? ? bmse000483 2
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 184.637 ? ? ? ? bmse000483 2
2 1 181.004 ? ? ? ? bmse000483 2
3 1 59.758 ? ? ? ? bmse000483 2
4 1 32.186 ? ? ? ? bmse000483 2
5 1 27.585 ? ? ? ? bmse000483 2
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 184.637 ? ? ? 1 1 1 1 C8 ? bmse000483 2
2 1 ? ? 181.004 ? ? ? 1 1 1 1 C9 ? bmse000483 2
3 1 ? ? 59.758 ? ? ? 1 1 1 1 C5 ? bmse000483 2
4 1 ? ? 32.186 ? ? ? 1 1 1 1 C7 ? bmse000483 2
5 1 ? ? 27.585 ? ? ? 1 1 1 1 C6 ? bmse000483 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 ? ? bmse000483 2
2 ? ? bmse000483 2
3 ? ? bmse000483 2
4 ? ? bmse000483 2
5 ? ? bmse000483 2
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_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 39.092 ? Height bmse000483 2
2 37.955 ? Height bmse000483 2
3 99.512 ? Height bmse000483 2
4 102.603 ? Height bmse000483 2
5 101.444 ? Height bmse000483 2
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 184.660 ? bmse000483 2
2 1 181.024 ? bmse000483 2
3 1 59.774 ? bmse000483 2
4 1 32.204 ? bmse000483 2
5 1 27.604 ? bmse000483 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 bmse000483
_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 6
_Spectral_peak_list.Experiment_name '1D DEPT90'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000483 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
1 $software_1 ? ? bmse000483 3
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000483 3
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 59.765 ? ? ? ? bmse000483 3
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 59.765 ? ? ? 1 1 1 1 C5 ? bmse000483 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 bmse000483
_Spectral_peak_list.ID 4
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 7
_Spectral_peak_list.Experiment_name '1D DEPT135'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000483 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
1 $software_1 ? ? bmse000483 4
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000483 4
2 ? ? bmse000483 4
3 ? ? bmse000483 4
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 59.756 ? positive ? ? bmse000483 4
2 1 32.185 ? negative ? ? bmse000483 4
3 1 27.583 ? negative ? ? bmse000483 4
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 59.756 ? ? ? 1 1 1 1 C5 ? bmse000483 4
2 1 ? ? 32.185 ? ? ? 1 1 1 1 C7 ? bmse000483 4
3 1 ? ? 27.583 ? ? ? 1 1 1 1 C6 ? bmse000483 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 bmse000483
_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 8
_Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC'
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000483 5
2 C 13 "Full C" ? 18854.049891114 ? ? bmse000483 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
1 $software_1 ? ? bmse000483 5
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000483 5
2 ? ? bmse000483 5
3 ? ? bmse000483 5
4 ? ? bmse000483 5
5 ? ? bmse000483 5
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 4.305 ? ? ? 1JCH bmse000483 5
1 2 59.755 ? ? ? 1JCH bmse000483 5
2 1 2.419 ? ? ? 1JCH bmse000483 5
2 2 32.174 ? ? ? 1JCH bmse000483 5
3 1 2.54 ? ? ? 1JCH bmse000483 5
3 2 27.56 ? ? ? 1JCH bmse000483 5
4 1 2.124 ? ? ? 1JCH bmse000483 5
4 2 27.584 ? ? ? 1JCH bmse000483 5
5 1 4.295 ? ? ? LR bmse000483 5
5 2 27.707 ? ? ? LR bmse000483 5
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 4.305 ? ? ? 1 1 1 1 H10 ? bmse000483 5
1 2 ? ? 59.755 ? ? ? 1 1 1 1 C5 ? bmse000483 5
2 1 ? ? 2.419 ? ? ? 1 1 1 1 H13 ? bmse000483 5
2 1 ? ? 2.419 ? ? ? 1 1 1 1 H14 ? bmse000483 5
2 2 ? ? 32.174 ? ? ? 1 1 1 1 C7 ? bmse000483 5
3 1 ? ? 2.54 ? ? ? 1 1 1 1 H11 ? bmse000483 5
3 1 ? ? 2.54 ? ? ? 1 1 1 1 H12 ? bmse000483 5
3 2 ? ? 27.56 ? ? ? 1 1 1 1 C6 ? bmse000483 5
4 1 ? ? 2.124 ? ? ? 1 1 1 1 H11 ? bmse000483 5
4 1 ? ? 2.124 ? ? ? 1 1 1 1 H12 ? bmse000483 5
4 2 ? ? 27.584 ? ? ? 1 1 1 1 C6 ? bmse000483 5
5 1 ? ? 4.295 ? ? ? 1 1 1 1 H10 ? bmse000483 5
5 2 ? ? 27.707 ? ? ? 1 1 1 1 C6 ? bmse000483 5
stop_
save_
save_spectral_peak_1H_13C_HMBC
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC
_Spectral_peak_list.Entry_ID bmse000483
_Spectral_peak_list.ID 6
_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 9
_Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC'
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000483 6
2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000483 6
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
1 $software_1 ? ? bmse000483 6
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000483 6
2 ? ? bmse000483 6
3 ? ? bmse000483 6
4 ? ? bmse000483 6
5 ? ? bmse000483 6
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 2.539 ? ? ? LR bmse000483 6
1 2 184.523 ? ? ? LR bmse000483 6
2 1 2.418 ? ? ? LR bmse000483 6
2 2 184.553 ? ? ? LR bmse000483 6
3 1 2.124 ? ? ? LR bmse000483 6
3 2 184.598 ? ? ? LR bmse000483 6
4 1 2.542 ? ? ? LR bmse000483 6
4 2 180.781 ? ? ? LR bmse000483 6
5 1 2.125 ? ? ? LR bmse000483 6
5 2 180.855 ? ? ? LR bmse000483 6
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 2.539 ? ? ? 1 1 1 1 H11 ? bmse000483 6
1 1 ? ? 2.539 ? ? ? 1 1 1 1 H12 ? bmse000483 6
1 2 ? ? 184.523 ? ? ? 1 1 1 1 C8 ? bmse000483 6
2 1 ? ? 2.418 ? ? ? 1 1 1 1 H13 ? bmse000483 6
2 1 ? ? 2.418 ? ? ? 1 1 1 1 H14 ? bmse000483 6
2 2 ? ? 184.553 ? ? ? 1 1 1 1 C8 ? bmse000483 6
3 1 ? ? 2.124 ? ? ? 1 1 1 1 H11 ? bmse000483 6
3 1 ? ? 2.124 ? ? ? 1 1 1 1 H12 ? bmse000483 6
3 2 ? ? 184.598 ? ? ? 1 1 1 1 C8 ? bmse000483 6
4 1 ? ? 2.542 ? ? ? 1 1 1 1 H11 ? bmse000483 6
4 1 ? ? 2.542 ? ? ? 1 1 1 1 H12 ? bmse000483 6
4 2 ? ? 180.781 ? ? ? 1 1 1 1 C9 ? bmse000483 6
5 1 ? ? 2.125 ? ? ? 1 1 1 1 H11 ? bmse000483 6
5 1 ? ? 2.125 ? ? ? 1 1 1 1 H12 ? bmse000483 6
5 2 ? ? 180.855 ? ? ? 1 1 1 1 C9 ? bmse000483 6
stop_
save_