data_bmse000012 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000012 _Entry.Title D_fructose_6_phosphate _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name D_fructose_6_phosphate 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. ? ? bmse000012 2 Mark Anderson M. E. ? bmse000012 3 John Markley J. L. ? bmse000012 4 Melanie Ulrich M. ? ? bmse000012 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 bmse000012 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000012 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 32 bmse000012 "1H chemical shifts" 15 bmse000012 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000012 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000012 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000012 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000012 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000012 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000012 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000012 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000012 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000012 10 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000012 11 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000012 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000012 13 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000012 14 2011-07-14 2011-07-14 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000012 15 2011-07-21 2011-07-21 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000012 16 2011-07-21 2011-07-21 update BMRB "Replaced spectral data with new data and images" bmse000012 17 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000012 18 2011-09-14 2011-09-14 update BMRB "Removed previous peak lists" bmse000012 19 2011-09-14 2011-09-14 update BMRB "Replaced spectral data with new data and images" bmse000012 20 2011-10-13 2011-10-13 update Author "removed previous spectral peaks" bmse000012 21 2011-10-13 2011-10-13 update Author "Assignments by na ?" bmse000012 22 2011-12-07 2011-12-07 update Author "removed previous assignments, previous spectral peaks" bmse000012 23 2011-12-07 2011-12-07 update Author "Assignments by na ?" bmse000012 24 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from D-fructose-6-phosphate for database consistency" bmse000012 25 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000012 26 2012-07-16 2012-07-16 update BMRB "removed existing assignments, existing spectral peaks" bmse000012 27 2012-07-16 2012-07-16 update BMRB "Updating transitions; fixed peak description" bmse000012 28 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000012 29 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000012 30 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164865 to database loop" bmse000012 31 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000012 32 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000012 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000012 _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. ? bmse000012 1 2 T. Barrett T. ? ? bmse000012 1 3 D. Benson D. A. ? bmse000012 1 4 S. Bryant S. H. ? bmse000012 1 5 K. Canese K. ? ? bmse000012 1 6 V. Chetvenin V. ? ? bmse000012 1 7 D. Church D. M. ? bmse000012 1 8 M. DiCuccio M. ? ? bmse000012 1 9 R. Edgar R. ? ? bmse000012 1 10 S. Federhen S. ? ? bmse000012 1 11 L. Geer L. Y. ? bmse000012 1 12 W. Helmberg W. ? ? bmse000012 1 13 Y. Kapustin Y. ? ? bmse000012 1 14 D. Kenton D. L. ? bmse000012 1 15 O. Khovayko O. ? ? bmse000012 1 16 D. Lipman D. J. ? bmse000012 1 17 T. Madden T. L. ? bmse000012 1 18 D. Maglott D. R. ? bmse000012 1 19 J. Ostell J. ? ? bmse000012 1 20 K. Pruitt K. D. ? bmse000012 1 21 G. Schuler G. D. ? bmse000012 1 22 L. Schriml L. M. ? bmse000012 1 23 E. Sequeira E. ? ? bmse000012 1 24 S. Sherry S. T. ? bmse000012 1 25 K. Sirotkin K. ? ? bmse000012 1 26 A. Souvorov A. ? ? bmse000012 1 27 G. Starchenko G. ? ? bmse000012 1 28 T. Suzek T. O. ? bmse000012 1 29 R. Tatusov R. ? ? bmse000012 1 30 T. Tatusova T. A. ? bmse000012 1 31 L. Bagner L. ? ? bmse000012 1 32 E. Yaschenko E. ? ? bmse000012 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000012 _Assembly.ID 1 _Assembly.Name D-Fructose-6-phosphate _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 D_fructose_6_phosphate 1 $D_fructose_6_phosphate yes native no no . . . bmse000012 1 stop_ save_ save_D_fructose_6_phosphate _Entity.Sf_category entity _Entity.Sf_framecode D_fructose_6_phosphate _Entity.Entry_ID bmse000012 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name D-fructose-6-phosphate _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 bmse000012 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 bmse000012 _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 $D_fructose_6_phosphate . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000012 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 bmse000012 _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 $D_fructose_6_phosphate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000012 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000012 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-Fructose-6-phosphate _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/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 'C6 H13 O9 P' _Chem_comp.Formula_weight 260.1357810000 _Chem_comp.Formula_mono_iso_wt_nat 260.029718526 _Chem_comp.Formula_mono_iso_wt_13C 266.049847553 _Chem_comp.Formula_mono_iso_wt_15N 260.029718526 _Chem_comp.Formula_mono_iso_wt_13C_15N 266.049847553 _Chem_comp.Image_file_name standards/D_fructose_6_phosphate/lit/3385.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/D_fructose_6_phosphate/lit/3385.mol _Chem_comp.Struct_file_format mol _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 "D-Fructose 6-phosphate" synonym bmse000012 1 "Neuberg ester" synonym bmse000012 1 "D-Fructose 6-phosphoric acid" synonym bmse000012 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,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxyphosphonic acid" IUPAC bmse000012 1 "[(2R,3R,4S)-3,4,5-trihydroxy-5-methylol-tetrahydrofuran-2-yl]methoxyphosphonic acid" IUPAC_TRADITIONAL bmse000012 1 "[(2R,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid" IUPAC_CAS bmse000012 1 "[(2R,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid" IUPAC_OPENEYE bmse000012 1 "[(2R,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxyphosphonic acid" IUPAC_SYSTEMATIC bmse000012 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O bmse000012 1 canonical C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O bmse000012 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 C1 C ? ? ? ? 4.7208 -0.2959 bmse000012 1 O2 O ? ? ? ? 5.0298 0.6552 bmse000012 1 C3 C ? ? ? ? 3.7208 -0.2959 bmse000012 1 C4 C ? ? ? ? 5.3086 -1.1049 bmse000012 1 C5 C ? ? ? ? 4.2208 1.2430 bmse000012 1 C6 C ? ? ? ? 3.4118 0.6552 bmse000012 1 O7 O ? ? ? ? 3.1330 -1.1049 bmse000012 1 O8 O ? ? ? ? 6.3031 -1.0004 bmse000012 1 C9 C ? ? ? ? 4.8086 2.0520 bmse000012 1 O10 O ? ? ? ? 3.6330 2.0520 bmse000012 1 O11 O ? ? ? ? 2.4607 0.9642 bmse000012 1 P12 P ? ? ? ? 6.8909 -1.8094 bmse000012 1 O13 O ? ? ? ? 5.8031 1.9475 bmse000012 1 O14 O ? ? ? ? 7.4787 -2.6184 bmse000012 1 O15 O ? ? ? ? 7.6999 -1.2216 bmse000012 1 O16 O ? ? ? ? 6.0819 -2.3972 bmse000012 1 H17 H ? ? ? ? 5.3332 -0.1989 bmse000012 1 H18 H ? ? ? ? 3.1085 -0.1989 bmse000012 1 H19 H ? ? ? ? 4.7514 -1.3767 bmse000012 1 H20 H ? ? ? ? 5.4795 -1.7009 bmse000012 1 H21 H ? ? ? ? 2.9734 0.2168 bmse000012 1 H22 H ? ? ? ? 3.3852 -1.6713 bmse000012 1 H23 H ? ? ? ? 4.9795 2.6480 bmse000012 1 H24 H ? ? ? ? 4.2514 2.3238 bmse000012 1 H25 H ? ? ? ? 3.8852 2.6184 bmse000012 1 H26 H ? ? ? ? 2.0000 0.5493 bmse000012 1 H27 H ? ? ? ? 6.1676 2.4491 bmse000012 1 H28 H ? ? ? ? 8.0953 -2.5536 bmse000012 1 H29 H ? ? ? ? 7.6351 -0.6050 bmse000012 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000012 1 O2 O2 BMRB bmse000012 1 C3 C3 BMRB bmse000012 1 C4 C4 BMRB bmse000012 1 C5 C5 BMRB bmse000012 1 C6 C6 BMRB bmse000012 1 O7 O7 BMRB bmse000012 1 O8 O8 BMRB bmse000012 1 C9 C9 BMRB bmse000012 1 O10 O10 BMRB bmse000012 1 O11 O11 BMRB bmse000012 1 P12 P12 BMRB bmse000012 1 O13 O13 BMRB bmse000012 1 O14 O14 BMRB bmse000012 1 O15 O15 BMRB bmse000012 1 O16 O16 BMRB bmse000012 1 H17 H17 BMRB bmse000012 1 H18 H18 BMRB bmse000012 1 H19 H19 BMRB bmse000012 1 H20 H20 BMRB bmse000012 1 H21 H21 BMRB bmse000012 1 H22 H22 BMRB bmse000012 1 H23 H23 BMRB bmse000012 1 H24 H24 BMRB bmse000012 1 H25 H25 BMRB bmse000012 1 H26 H26 BMRB bmse000012 1 H27 H27 BMRB bmse000012 1 H28 H28 BMRB bmse000012 1 H29 H29 BMRB bmse000012 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 SING C1 O2 ? bmse000012 1 2 covalent SING C1 C3 ? bmse000012 1 3 covalent SING C1 C4 ? bmse000012 1 4 covalent SING C1 H17 ? bmse000012 1 5 covalent SING O2 C5 ? bmse000012 1 6 covalent SING C3 C6 ? bmse000012 1 7 covalent SING C3 O7 ? bmse000012 1 8 covalent SING C3 H18 ? bmse000012 1 9 covalent SING C4 O8 ? bmse000012 1 10 covalent SING C4 H19 ? bmse000012 1 11 covalent SING C4 H20 ? bmse000012 1 12 covalent SING C5 C6 ? bmse000012 1 13 covalent SING C5 C9 ? bmse000012 1 14 covalent SING C5 O10 ? bmse000012 1 15 covalent SING C6 O11 ? bmse000012 1 16 covalent SING C6 H21 ? bmse000012 1 17 covalent SING O7 H22 ? bmse000012 1 18 covalent SING O8 P12 ? bmse000012 1 19 covalent SING C9 O13 ? bmse000012 1 20 covalent SING C9 H23 ? bmse000012 1 21 covalent SING C9 H24 ? bmse000012 1 22 covalent SING O10 H25 ? bmse000012 1 23 covalent SING O11 H26 ? bmse000012 1 24 covalent SING P12 O14 ? bmse000012 1 25 covalent SING P12 O15 ? bmse000012 1 26 covalent DOUB P12 O16 ? bmse000012 1 27 covalent SING O13 H27 ? bmse000012 1 28 covalent SING O14 H28 ? bmse000012 1 29 covalent SING O15 H29 ? bmse000012 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 85164865 sid ? D-Fructose-6-phosphate ? "matching entry" ? bmse000012 1 no PubChem 3385 sid ? D-Fructose-6-phosphate ? "matching entry" ? bmse000012 1 no PubChem 439160 cid ? D-Fructose-6-phosphate ? "matching entry" ? bmse000012 1 no KEGG C00085 "compound ID" ? D-Fructose-6-phosphate ? "matching entry" ? bmse000012 1 no "CAS Registry" 643-13-0 "registry number" ? D-Fructose-6-phosphate ? "matching entry" ? bmse000012 1 no CHEBI 15946 ? ? D-Fructose-6-phosphate ? "matching entry" ? bmse000012 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 bmse000012 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000012 _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 "D-Fructose 6-phosphate" "natural abundance" 1 $D_fructose_6_phosphate ? Solute 100 ? ? mM ? "D-Fructose 6-phosphate disodium salt hydrate" ? ? bmse000012 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000012 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000012 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000012 1 5 DSS ? ? ? ? Reference 500 ? ? uM ? ? ? ? bmse000012 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000012 _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 "D-Fructose 6-phosphate" "natural abundance" 1 $D_fructose_6_phosphate ? Solute 0.5 ? ? mM ? Sigma d-fructose-6-phosphate f3627 bmse000012 2 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000012 2 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000012 2 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000012 2 5 DSS ? 1 ? ? Reference 2.5 ? ? uM ? ? ? ? bmse000012 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000012 _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 "D-Fructose 6-phosphate" "natural abundance" 1 $D_fructose_6_phosphate ? Solute 2.0 ? ? mM ? Sigma d-fructose-6-phosphate f3627 bmse000012 3 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000012 3 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000012 3 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000012 3 5 DSS ? 1 ? ? Reference 10 ? ? uM ? ? ? ? bmse000012 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 bmse000012 _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 bmse000012 1 temperature 298 ? K bmse000012 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID bmse000012 _Sample_condition_list.ID 2 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 8.01 ? pH bmse000012 2 temperature 298 ? K bmse000012 2 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000012 _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" ? ? bmse000012 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000012 1 Processing bmse000012 1 "Data analysis" bmse000012 1 "Peak picking" bmse000012 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000012 _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 bmse000012 _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 ? ? bmse000012 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000012 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000012 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000012 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000012 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000012 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000012 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000012 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000012 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000012 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000012 1 12 "1D 1H" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000012 1 13 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000012 1 14 "1D 13C" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000012 1 15 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000012 1 16 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000012 1 17 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000012 1 18 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000012 1 19 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000012 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/D_fructose_6_phosphate/nmr/bmse000012/1H.5/* "Time-domain (raw spectral data)" ? bmse000012 1 1 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H.5/00.png "Spectral image" ? bmse000012 1 1 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H.5/01.png "Spectral image" ? bmse000012 1 2 standards/D_fructose_6_phosphate/nmr/bmse000012/1H_2/* "Time-domain (raw spectral data)" ? bmse000012 1 2 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H_2/00.png "Spectral image" ? bmse000012 1 2 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H_2/01.png "Spectral image" ? bmse000012 1 3 standards/D_fructose_6_phosphate/nmr/bmse000012/1H/* "Time-domain (raw spectral data)" ? bmse000012 1 3 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H/00.png "Spectral image" ? bmse000012 1 3 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H/01.png "Spectral image" ? bmse000012 1 4 standards/D_fructose_6_phosphate/nmr/bmse000012/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000012 1 4 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000012 1 4 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000012 1 5 standards/D_fructose_6_phosphate/nmr/bmse000012/13C/* "Time-domain (raw spectral data)" ? bmse000012 1 5 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/13C/00.png "Spectral image" ? bmse000012 1 5 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/13C/01.png "Spectral image" ? bmse000012 1 6 standards/D_fructose_6_phosphate/nmr/bmse000012/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000012 1 6 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000012 1 6 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000012 1 7 standards/D_fructose_6_phosphate/nmr/bmse000012/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000012 1 7 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000012 1 7 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000012 1 8 standards/D_fructose_6_phosphate/nmr/bmse000012/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000012 1 8 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000012 1 8 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000012 1 9 standards/D_fructose_6_phosphate/nmr/bmse000012/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000012 1 9 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000012 1 9 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000012 1 10 standards/D_fructose_6_phosphate/nmr/bmse000012/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000012 1 10 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000012 1 10 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000012 1 11 standards/D_fructose_6_phosphate/nmr/bmse000012/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000012 1 12 standards/D_fructose_6_phosphate/nmr/bmse000012/1H_pH8.01/* "Time-domain (raw spectral data)" ? bmse000012 1 12 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H_pH8.01/00.png "Spectral image" ? bmse000012 1 12 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H_pH8.01/01.png "Spectral image" ? bmse000012 1 13 standards/D_fructose_6_phosphate/nmr/bmse000012/HH_TOCSY_pH8.01/* "Time-domain (raw spectral data)" ? bmse000012 1 13 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/HH_TOCSY_pH8.01/00.png "Spectral image" ? bmse000012 1 13 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/HH_TOCSY_pH8.01/01.png "Spectral image" ? bmse000012 1 14 standards/D_fructose_6_phosphate/nmr/bmse000012/13C_pH8.01/* "Time-domain (raw spectral data)" ? bmse000012 1 14 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/13C_pH8.01/00.png "Spectral image" ? bmse000012 1 14 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/13C_pH8.01/01.png "Spectral image" ? bmse000012 1 15 standards/D_fructose_6_phosphate/nmr/bmse000012/DEPT_90_pH8.01/* "Time-domain (raw spectral data)" ? bmse000012 1 15 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/DEPT_90_pH8.01/00.png "Spectral image" ? bmse000012 1 15 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/DEPT_90_pH8.01/01.png "Spectral image" ? bmse000012 1 16 standards/D_fructose_6_phosphate/nmr/bmse000012/DEPT_135_pH8.01/* "Time-domain (raw spectral data)" ? bmse000012 1 16 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/DEPT_135_pH8.01/00.png "Spectral image" ? bmse000012 1 16 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/DEPT_135_pH8.01/01.png "Spectral image" ? bmse000012 1 17 standards/D_fructose_6_phosphate/nmr/bmse000012/1H_13C_HSQC_pH8.01/* "Time-domain (raw spectral data)" ? bmse000012 1 17 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H_13C_HSQC_pH8.01/00.png "Spectral image" ? bmse000012 1 17 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H_13C_HSQC_pH8.01/01.png "Spectral image" ? bmse000012 1 18 standards/D_fructose_6_phosphate/nmr/bmse000012/1H_13C_HMBC_pH8.01/* "Time-domain (raw spectral data)" ? bmse000012 1 18 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H_13C_HMBC_pH8.01/00.png "Spectral image" ? bmse000012 1 18 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/1H_13C_HMBC_pH8.01/01.png "Spectral image" ? bmse000012 1 19 standards/D_fructose_6_phosphate/nmr/bmse000012/HH_COSY_pH8.01/* "Time-domain (raw spectral data)" ? bmse000012 1 19 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/HH_COSY_pH8.01/00.png "Spectral image" ? bmse000012 1 19 standards/D_fructose_6_phosphate/nmr/bmse000012/spectra_png/HH_COSY_pH8.01/01.png "Spectral image" ? bmse000012 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 bmse000012 _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 ? ? ? bmse000012 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000012 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 bmse000012 _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 bmse000012 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000012 1 3 "1D 1H" 1 $sample_1 bmse000012 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000012 1 5 "1D 13C" 1 $sample_1 bmse000012 1 6 "1D DEPT90" 1 $sample_1 bmse000012 1 7 "1D DEPT135" 1 $sample_1 bmse000012 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000012 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000012 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000012 1 11 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000012 1 12 "1D 1H" 1 $sample_1 bmse000012 1 13 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000012 1 14 "1D 13C" 1 $sample_1 bmse000012 1 15 "1D DEPT90" 1 $sample_1 bmse000012 1 16 "1D DEPT135" 1 $sample_1 bmse000012 1 17 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000012 1 18 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000012 1 19 "2D [1H,1H]-COSY" 1 $sample_1 bmse000012 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 ? ? bmse000012 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 C1 C 13 84.465 ? ? 4 ? ? ? C1 ? bmse000012 1 2 1 1 1 C1 C 13 83.184 ? ? 4 ? ? ? C1 ? bmse000012 1 3 1 1 1 C1 C 13 83.120 ? ? 4 ? ? ? C1 ? bmse000012 1 4 1 1 1 C1 C 13 82.689 ? ? 4 ? ? ? C1 ? bmse000012 1 5 1 1 1 C1 C 13 82.624 ? ? 4 ? ? ? C1 ? bmse000012 1 6 1 1 1 C1 C 13 78.536 ? ? 4 ? ? ? C1 ? bmse000012 1 7 1 1 1 C1 C 13 77.858 ? ? 4 ? ? ? C1 ? bmse000012 1 8 1 1 1 C1 C 13 77.057 ? ? 4 ? ? ? C1 ? bmse000012 1 9 1 1 1 C3 C 13 84.465 ? ? 4 ? ? ? C3 ? bmse000012 1 10 1 1 1 C3 C 13 83.184 ? ? 4 ? ? ? C3 ? bmse000012 1 11 1 1 1 C3 C 13 83.120 ? ? 4 ? ? ? C3 ? bmse000012 1 12 1 1 1 C3 C 13 82.689 ? ? 4 ? ? ? C3 ? bmse000012 1 13 1 1 1 C3 C 13 82.624 ? ? 4 ? ? ? C3 ? bmse000012 1 14 1 1 1 C3 C 13 78.536 ? ? 4 ? ? ? C3 ? bmse000012 1 15 1 1 1 C3 C 13 77.858 ? ? 4 ? ? ? C3 ? bmse000012 1 16 1 1 1 C3 C 13 77.057 ? ? 4 ? ? ? C3 ? bmse000012 1 17 1 1 1 C4 C 13 67.067 ? ? 1 ? ? ? C4 ? bmse000012 1 18 1 1 1 C4 C 13 67.031 ? ? 1 ? ? ? C4 ? bmse000012 1 19 1 1 1 C4 C 13 66.180 ? ? 1 ? ? ? C4 ? bmse000012 1 20 1 1 1 C4 C 13 66.145 ? ? 1 ? ? ? C4 ? bmse000012 1 21 1 1 1 C4 C 13 65.578 ? ? 1 ? ? ? C4 ? bmse000012 1 22 1 1 1 C4 C 13 65.329 ? ? 1 ? ? ? C4 ? bmse000012 1 23 1 1 1 C5 C 13 107.188 ? ? 1 ? ? ? C5 ? bmse000012 1 24 1 1 1 C5 C 13 104.226 ? ? 1 ? ? ? C5 ? bmse000012 1 25 1 1 1 C6 C 13 84.465 ? ? 4 ? ? ? C6 ? bmse000012 1 26 1 1 1 C6 C 13 83.184 ? ? 4 ? ? ? C6 ? bmse000012 1 27 1 1 1 C6 C 13 83.120 ? ? 4 ? ? ? C6 ? bmse000012 1 28 1 1 1 C6 C 13 82.689 ? ? 4 ? ? ? C6 ? bmse000012 1 29 1 1 1 C6 C 13 82.624 ? ? 4 ? ? ? C6 ? bmse000012 1 30 1 1 1 C6 C 13 78.536 ? ? 4 ? ? ? C6 ? bmse000012 1 31 1 1 1 C6 C 13 77.858 ? ? 4 ? ? ? C6 ? bmse000012 1 32 1 1 1 C6 C 13 77.057 ? ? 4 ? ? ? C6 ? bmse000012 1 33 1 1 1 H17 H 1 4.234 ? ? 4 ? ? ? H17 ? bmse000012 1 34 1 1 1 H17 H 1 4.110 ? ? 4 ? ? ? H17 ? bmse000012 1 35 1 1 1 H17 H 1 3.888 ? ? 4 ? ? ? H17 ? bmse000012 1 36 1 1 1 H18 H 1 4.234 ? ? 4 ? ? ? H18 ? bmse000012 1 37 1 1 1 H18 H 1 4.110 ? ? 4 ? ? ? H18 ? bmse000012 1 38 1 1 1 H18 H 1 3.888 ? ? 4 ? ? ? H18 ? bmse000012 1 39 1 1 1 H19 H 1 3.647 ? ? 4 ? ? ? H19 ? bmse000012 1 40 1 1 1 H19 H 1 3.555 ? ? 4 ? ? ? H19 ? bmse000012 1 41 1 1 1 H19 H 1 3.888 ? ? 4 ? ? ? H19 ? bmse000012 1 42 1 1 1 H20 H 1 3.647 ? ? 4 ? ? ? H20 ? bmse000012 1 43 1 1 1 H20 H 1 3.555 ? ? 4 ? ? ? H20 ? bmse000012 1 44 1 1 1 H20 H 1 3.888 ? ? 4 ? ? ? H20 ? bmse000012 1 45 1 1 1 H21 H 1 4.234 ? ? 4 ? ? ? H21 ? bmse000012 1 46 1 1 1 H21 H 1 4.110 ? ? 4 ? ? ? H21 ? bmse000012 1 47 1 1 1 H21 H 1 3.888 ? ? 4 ? ? ? H21 ? bmse000012 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000012 1 1 9 bmse000012 1 1 25 bmse000012 1 2 2 bmse000012 1 2 10 bmse000012 1 2 26 bmse000012 1 3 3 bmse000012 1 3 11 bmse000012 1 3 27 bmse000012 1 4 4 bmse000012 1 4 12 bmse000012 1 4 28 bmse000012 1 5 5 bmse000012 1 5 13 bmse000012 1 5 29 bmse000012 1 6 6 bmse000012 1 6 14 bmse000012 1 6 30 bmse000012 1 7 7 bmse000012 1 7 15 bmse000012 1 7 31 bmse000012 1 8 8 bmse000012 1 8 16 bmse000012 1 8 32 bmse000012 1 9 33 bmse000012 1 9 36 bmse000012 1 9 45 bmse000012 1 10 34 bmse000012 1 10 37 bmse000012 1 10 46 bmse000012 1 11 35 bmse000012 1 11 38 bmse000012 1 11 41 bmse000012 1 11 44 bmse000012 1 11 47 bmse000012 1 12 39 bmse000012 1 12 42 bmse000012 1 13 40 bmse000012 1 13 43 bmse000012 1 stop_ save_ save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000012 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H, 0.5 mM' _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 ? ? bmse000012 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 ? ? bmse000012 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 ? ? bmse000012 1 2 ? ? bmse000012 1 3 ? ? bmse000012 1 4 ? ? bmse000012 1 5 ? ? bmse000012 1 6 ? ? bmse000012 1 7 ? ? bmse000012 1 8 ? ? bmse000012 1 9 ? ? bmse000012 1 10 ? ? bmse000012 1 11 ? ? bmse000012 1 12 ? ? bmse000012 1 13 ? ? bmse000012 1 14 ? ? bmse000012 1 15 ? ? bmse000012 1 16 ? ? bmse000012 1 17 ? ? bmse000012 1 18 ? ? bmse000012 1 19 ? ? bmse000012 1 20 ? ? bmse000012 1 21 ? ? bmse000012 1 22 ? ? bmse000012 1 23 ? ? bmse000012 1 24 ? ? bmse000012 1 25 ? ? bmse000012 1 26 ? ? bmse000012 1 27 ? ? bmse000012 1 28 ? ? bmse000012 1 29 ? ? bmse000012 1 30 ? ? bmse000012 1 31 ? ? bmse000012 1 32 ? ? bmse000012 1 33 ? ? bmse000012 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 0.61 ? Height bmse000012 1 2 1.03 ? Height bmse000012 1 3 0.86 ? Height bmse000012 1 4 1.95 ? Height bmse000012 1 5 0.57 ? Height bmse000012 1 6 1.29 ? Height bmse000012 1 7 0.28 ? Height bmse000012 1 8 0.44 ? Height bmse000012 1 9 0.59 ? Height bmse000012 1 10 0.56 ? Height bmse000012 1 11 0.55 ? Height bmse000012 1 12 0.46 ? Height bmse000012 1 13 0.91 ? Height bmse000012 1 14 1.26 ? Height bmse000012 1 15 0.85 ? Height bmse000012 1 16 1.11 ? Height bmse000012 1 17 0.71 ? Height bmse000012 1 18 0.79 ? Height bmse000012 1 19 0.83 ? Height bmse000012 1 20 0.81 ? Height bmse000012 1 21 0.97 ? Height bmse000012 1 22 0.60 ? Height bmse000012 1 23 0.22 ? Height bmse000012 1 24 0.19 ? Height bmse000012 1 25 0.14 ? Height bmse000012 1 26 0.94 ? Height bmse000012 1 27 0.43 ? Height bmse000012 1 28 0.55 ? Height bmse000012 1 29 0.17 ? Height bmse000012 1 30 0.78 ? Height bmse000012 1 31 2.56 ? Height bmse000012 1 32 2.68 ? Height bmse000012 1 33 0.95 ? Height bmse000012 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 4.2533 ? bmse000012 1 2 1 4.2370 ? bmse000012 1 3 1 4.2222 ? bmse000012 1 4 1 4.1204 ? bmse000012 1 5 1 4.1137 ? bmse000012 1 6 1 4.1035 ? bmse000012 1 7 1 4.0935 ? bmse000012 1 8 1 3.9469 ? bmse000012 1 9 1 3.9403 ? bmse000012 1 10 1 3.9380 ? bmse000012 1 11 1 3.9310 ? bmse000012 1 12 1 3.9262 ? bmse000012 1 13 1 3.9200 ? bmse000012 1 14 1 3.9110 ? bmse000012 1 15 1 3.9057 ? bmse000012 1 16 1 3.8996 ? bmse000012 1 17 1 3.8903 ? bmse000012 1 18 1 3.8851 ? bmse000012 1 19 1 3.8750 ? bmse000012 1 20 1 3.8649 ? bmse000012 1 21 1 3.8544 ? bmse000012 1 22 1 3.8433 ? bmse000012 1 23 1 3.8338 ? bmse000012 1 24 1 3.6769 ? bmse000012 1 25 1 3.6663 ? bmse000012 1 26 1 3.6523 ? bmse000012 1 27 1 3.6378 ? bmse000012 1 28 1 3.6318 ? bmse000012 1 29 1 3.6238 ? bmse000012 1 30 1 3.5853 ? bmse000012 1 31 1 3.5610 ? bmse000012 1 32 1 3.5405 ? bmse000012 1 33 1 3.5161 ? bmse000012 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000012 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _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 ? ? bmse000012 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 ? ? bmse000012 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 ? ? bmse000012 2 2 ? ? bmse000012 2 3 ? ? bmse000012 2 4 ? ? bmse000012 2 5 ? ? bmse000012 2 6 ? ? bmse000012 2 7 ? ? bmse000012 2 8 ? ? bmse000012 2 9 ? ? bmse000012 2 10 ? ? bmse000012 2 11 ? ? bmse000012 2 12 ? ? bmse000012 2 13 ? ? bmse000012 2 14 ? ? bmse000012 2 15 ? ? bmse000012 2 16 ? ? bmse000012 2 17 ? ? bmse000012 2 18 ? ? bmse000012 2 19 ? ? bmse000012 2 20 ? ? bmse000012 2 21 ? ? bmse000012 2 22 ? ? bmse000012 2 23 ? ? bmse000012 2 24 ? ? bmse000012 2 25 ? ? bmse000012 2 26 ? ? bmse000012 2 27 ? ? bmse000012 2 28 ? ? bmse000012 2 29 ? ? bmse000012 2 30 ? ? bmse000012 2 31 ? ? bmse000012 2 32 ? ? bmse000012 2 33 ? ? bmse000012 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 3.38 ? Height bmse000012 2 2 5.81 ? Height bmse000012 2 3 4.68 ? Height bmse000012 2 4 10.58 ? Height bmse000012 2 5 3.16 ? Height bmse000012 2 6 6.90 ? Height bmse000012 2 7 1.57 ? Height bmse000012 2 8 2.55 ? Height bmse000012 2 9 3.40 ? Height bmse000012 2 10 3.14 ? Height bmse000012 2 11 2.65 ? Height bmse000012 2 12 5.03 ? Height bmse000012 2 13 7.06 ? Height bmse000012 2 14 4.65 ? Height bmse000012 2 15 6.07 ? Height bmse000012 2 16 3.96 ? Height bmse000012 2 17 4.32 ? Height bmse000012 2 18 4.60 ? Height bmse000012 2 19 4.47 ? Height bmse000012 2 20 5.23 ? Height bmse000012 2 21 3.26 ? Height bmse000012 2 22 1.16 ? Height bmse000012 2 23 1.12 ? Height bmse000012 2 24 0.71 ? Height bmse000012 2 25 4.92 ? Height bmse000012 2 26 2.17 ? Height bmse000012 2 27 3.00 ? Height bmse000012 2 28 0.85 ? Height bmse000012 2 29 1.01 ? Height bmse000012 2 30 4.28 ? Height bmse000012 2 31 13.94 ? Height bmse000012 2 32 14.48 ? Height bmse000012 2 33 5.09 ? Height bmse000012 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 4.2533 ? bmse000012 2 2 1 4.2369 ? bmse000012 2 3 1 4.2221 ? bmse000012 2 4 1 4.1203 ? bmse000012 2 5 1 4.1134 ? bmse000012 2 6 1 4.1034 ? bmse000012 2 7 1 4.0935 ? bmse000012 2 8 1 3.9468 ? bmse000012 2 9 1 3.9404 ? bmse000012 2 10 1 3.9310 ? bmse000012 2 11 1 3.9262 ? bmse000012 2 12 1 3.9200 ? bmse000012 2 13 1 3.9111 ? bmse000012 2 14 1 3.9056 ? bmse000012 2 15 1 3.8996 ? bmse000012 2 16 1 3.8902 ? bmse000012 2 17 1 3.8850 ? bmse000012 2 18 1 3.8750 ? bmse000012 2 19 1 3.8649 ? bmse000012 2 20 1 3.8544 ? bmse000012 2 21 1 3.8433 ? bmse000012 2 22 1 3.8338 ? bmse000012 2 23 1 3.6769 ? bmse000012 2 24 1 3.6662 ? bmse000012 2 25 1 3.6523 ? bmse000012 2 26 1 3.6378 ? bmse000012 2 27 1 3.6317 ? bmse000012 2 28 1 3.6238 ? bmse000012 2 29 1 3.6076 ? bmse000012 2 30 1 3.5852 ? bmse000012 2 31 1 3.5609 ? bmse000012 2 32 1 3.5404 ? bmse000012 2 33 1 3.5161 ? bmse000012 2 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 bmse000012 _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 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 ? ? bmse000012 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 ? ? bmse000012 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000012 3 2 ? ? bmse000012 3 3 ? ? bmse000012 3 4 ? ? bmse000012 3 5 ? ? bmse000012 3 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 1 0.5 integration bmse000012 3 2 1.5 ? integration bmse000012 3 3 4.2 ? integration bmse000012 3 4 0.7 ? integration bmse000012 3 5 2.2 ? integration bmse000012 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 4.234 ? ? ? t bmse000012 3 2 1 4.110 ? ? ? m bmse000012 3 3 1 3.888 ? ? ? m bmse000012 3 4 1 3.647 ? ? ? m bmse000012 3 5 1 3.555 ? ? ? q bmse000012 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 ? ? 4.234 ? ? ? 1 1 1 1 H17 ? bmse000012 3 1 1 ? ? 4.234 ? ? ? 1 1 1 1 H18 ? bmse000012 3 1 1 ? ? 4.234 ? ? ? 1 1 1 1 H21 ? bmse000012 3 2 1 ? ? 4.110 ? ? ? 1 1 1 1 H17 ? bmse000012 3 2 1 ? ? 4.110 ? ? ? 1 1 1 1 H18 ? bmse000012 3 2 1 ? ? 4.110 ? ? ? 1 1 1 1 H21 ? bmse000012 3 3 1 ? ? 3.888 ? ? ? 1 1 1 1 H17 ? bmse000012 3 3 1 ? ? 3.888 ? ? ? 1 1 1 1 H18 ? bmse000012 3 3 1 ? ? 3.888 ? ? ? 1 1 1 1 H19 ? bmse000012 3 3 1 ? ? 3.888 ? ? ? 1 1 1 1 H20 ? bmse000012 3 3 1 ? ? 3.888 ? ? ? 1 1 1 1 H21 ? bmse000012 3 4 1 ? ? 3.647 ? ? ? 1 1 1 1 H19 ? bmse000012 3 4 1 ? ? 3.647 ? ? ? 1 1 1 1 H20 ? bmse000012 3 5 1 ? ? 3.555 ? ? ? 1 1 1 1 H19 ? bmse000012 3 5 1 ? ? 3.555 ? ? ? 1 1 1 1 H20 ? bmse000012 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000012 3 2 ? ? bmse000012 3 3 ? ? bmse000012 3 4 ? ? bmse000012 3 5 ? ? bmse000012 3 6 ? ? bmse000012 3 7 ? ? bmse000012 3 8 ? ? bmse000012 3 9 ? ? bmse000012 3 10 ? ? bmse000012 3 11 ? ? bmse000012 3 12 ? ? bmse000012 3 13 ? ? bmse000012 3 14 ? ? bmse000012 3 15 ? ? bmse000012 3 16 ? ? bmse000012 3 17 ? ? bmse000012 3 18 ? ? bmse000012 3 19 ? ? bmse000012 3 20 ? ? bmse000012 3 21 ? ? bmse000012 3 22 ? ? bmse000012 3 23 ? ? bmse000012 3 24 ? ? bmse000012 3 25 ? ? bmse000012 3 26 ? ? bmse000012 3 27 ? ? bmse000012 3 28 ? ? bmse000012 3 29 ? ? bmse000012 3 30 ? ? bmse000012 3 31 ? ? bmse000012 3 32 ? ? bmse000012 3 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 18336740 ? Height bmse000012 3 2 33818284 ? Height bmse000012 3 3 25602422 ? Height bmse000012 3 4 54616960 ? Height bmse000012 3 5 21682318 ? Height bmse000012 3 6 38318040 ? Height bmse000012 3 7 17134596 ? Height bmse000012 3 8 15021518 ? Height bmse000012 3 9 21055022 ? Height bmse000012 3 10 19438500 ? Height bmse000012 3 11 16625821 ? Height bmse000012 3 12 31952582 ? Height bmse000012 3 13 40856700 ? Height bmse000012 3 14 31431094 ? Height bmse000012 3 15 34685672 ? Height bmse000012 3 16 22788044 ? Height bmse000012 3 17 24125898 ? Height bmse000012 3 18 25701110 ? Height bmse000012 3 19 27523634 ? Height bmse000012 3 20 29896680 ? Height bmse000012 3 21 19109578 ? Height bmse000012 3 22 5279674 ? Height bmse000012 3 23 3950871 ? Height bmse000012 3 24 20722304 ? Height bmse000012 3 25 14469221 ? Height bmse000012 3 26 16936556 ? Height bmse000012 3 27 4355093 ? Height bmse000012 3 28 5376091 ? Height bmse000012 3 29 23899672 ? Height bmse000012 3 30 72925160 ? Height bmse000012 3 31 75634848 ? Height bmse000012 3 32 28044598 ? Height bmse000012 3 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 4.248 ? bmse000012 3 2 1 4.233 ? bmse000012 3 3 1 4.217 ? bmse000012 3 4 1 4.121 ? bmse000012 3 5 1 4.109 ? bmse000012 3 6 1 4.104 ? bmse000012 3 7 1 4.098 ? bmse000012 3 8 1 3.948 ? bmse000012 3 9 1 3.942 ? bmse000012 3 10 1 3.932 ? bmse000012 3 11 1 3.928 ? bmse000012 3 12 1 3.921 ? bmse000012 3 13 1 3.913 ? bmse000012 3 14 1 3.908 ? bmse000012 3 15 1 3.902 ? bmse000012 3 16 1 3.893 ? bmse000012 3 17 1 3.886 ? bmse000012 3 18 1 3.875 ? bmse000012 3 19 1 3.864 ? bmse000012 3 20 1 3.854 ? bmse000012 3 21 1 3.843 ? bmse000012 3 22 1 3.678 ? bmse000012 3 23 1 3.666 ? bmse000012 3 24 1 3.653 ? bmse000012 3 25 1 3.637 ? bmse000012 3 26 1 3.633 ? bmse000012 3 27 1 3.623 ? bmse000012 3 28 1 3.609 ? bmse000012 3 29 1 3.590 ? bmse000012 3 30 1 3.565 ? bmse000012 3 31 1 3.542 ? bmse000012 3 32 1 3.518 ? bmse000012 3 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 bmse000012 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D 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 ? ? bmse000012 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 ? ? bmse000012 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000012 4 2 ? ? bmse000012 4 3 ? ? bmse000012 4 4 ? ? bmse000012 4 5 ? ? bmse000012 4 6 ? ? bmse000012 4 7 ? ? bmse000012 4 8 ? ? bmse000012 4 9 ? ? bmse000012 4 10 ? ? bmse000012 4 11 ? ? bmse000012 4 12 ? ? bmse000012 4 13 ? ? bmse000012 4 14 ? ? bmse000012 4 15 ? ? bmse000012 4 16 ? ? bmse000012 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 1 107.188 ? ? ? ? bmse000012 4 2 1 104.226 ? ? ? ? bmse000012 4 3 1 84.465 ? ? ? ? bmse000012 4 4 1 83.184 ? ? ? ? bmse000012 4 5 1 83.120 ? ? ? ? bmse000012 4 6 1 82.689 ? ? ? ? bmse000012 4 7 1 82.624 ? ? ? ? bmse000012 4 8 1 78.536 ? ? ? ? bmse000012 4 9 1 77.858 ? ? ? ? bmse000012 4 10 1 77.057 ? ? ? ? bmse000012 4 11 1 67.067 ? ? ? ? bmse000012 4 12 1 67.031 ? ? ? ? bmse000012 4 13 1 66.180 ? ? ? ? bmse000012 4 14 1 66.145 ? ? ? ? bmse000012 4 15 1 65.578 ? ? ? ? bmse000012 4 16 1 65.329 ? ? ? ? bmse000012 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 ? ? 107.188 ? ? ? 1 1 1 1 C5 ? bmse000012 4 2 1 ? ? 104.226 ? ? ? 1 1 1 1 C5 ? bmse000012 4 3 1 ? ? 84.465 ? ? ? 1 1 1 1 C1 ? bmse000012 4 3 1 ? ? 84.465 ? ? ? 1 1 1 1 C3 ? bmse000012 4 3 1 ? ? 84.465 ? ? ? 1 1 1 1 C6 ? bmse000012 4 4 1 ? ? 83.184 ? ? ? 1 1 1 1 C1 ? bmse000012 4 4 1 ? ? 83.184 ? ? ? 1 1 1 1 C3 ? bmse000012 4 4 1 ? ? 83.184 ? ? ? 1 1 1 1 C6 ? bmse000012 4 5 1 ? ? 83.120 ? ? ? 1 1 1 1 C1 ? bmse000012 4 5 1 ? ? 83.120 ? ? ? 1 1 1 1 C3 ? bmse000012 4 5 1 ? ? 83.120 ? ? ? 1 1 1 1 C6 ? bmse000012 4 6 1 ? ? 82.689 ? ? ? 1 1 1 1 C1 ? bmse000012 4 6 1 ? ? 82.689 ? ? ? 1 1 1 1 C3 ? bmse000012 4 6 1 ? ? 82.689 ? ? ? 1 1 1 1 C6 ? bmse000012 4 7 1 ? ? 82.624 ? ? ? 1 1 1 1 C1 ? bmse000012 4 7 1 ? ? 82.624 ? ? ? 1 1 1 1 C3 ? bmse000012 4 7 1 ? ? 82.624 ? ? ? 1 1 1 1 C6 ? bmse000012 4 8 1 ? ? 78.536 ? ? ? 1 1 1 1 C1 ? bmse000012 4 8 1 ? ? 78.536 ? ? ? 1 1 1 1 C3 ? bmse000012 4 8 1 ? ? 78.536 ? ? ? 1 1 1 1 C6 ? bmse000012 4 9 1 ? ? 77.858 ? ? ? 1 1 1 1 C1 ? bmse000012 4 9 1 ? ? 77.858 ? ? ? 1 1 1 1 C3 ? bmse000012 4 9 1 ? ? 77.858 ? ? ? 1 1 1 1 C6 ? bmse000012 4 10 1 ? ? 77.057 ? ? ? 1 1 1 1 C1 ? bmse000012 4 10 1 ? ? 77.057 ? ? ? 1 1 1 1 C3 ? bmse000012 4 10 1 ? ? 77.057 ? ? ? 1 1 1 1 C6 ? bmse000012 4 11 1 ? ? 67.067 ? ? ? 1 1 1 1 C4 ? bmse000012 4 12 1 ? ? 67.031 ? ? ? 1 1 1 1 C4 ? bmse000012 4 13 1 ? ? 66.180 ? ? ? 1 1 1 1 C4 ? bmse000012 4 14 1 ? ? 66.145 ? ? ? 1 1 1 1 C4 ? bmse000012 4 15 1 ? ? 65.578 ? ? ? 1 1 1 1 C4 ? bmse000012 4 16 1 ? ? 65.329 ? ? ? 1 1 1 1 C4 ? bmse000012 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000012 4 2 ? ? bmse000012 4 3 ? ? bmse000012 4 4 ? ? bmse000012 4 5 ? ? bmse000012 4 6 ? ? bmse000012 4 7 ? ? bmse000012 4 8 ? ? bmse000012 4 9 ? ? bmse000012 4 10 ? ? bmse000012 4 11 ? ? bmse000012 4 12 ? ? bmse000012 4 13 ? ? bmse000012 4 14 ? ? bmse000012 4 15 ? ? bmse000012 4 16 ? ? bmse000012 4 17 ? ? bmse000012 4 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 22078164 ? Height bmse000012 4 2 119876528 ? Height bmse000012 4 3 24330820 ? Height bmse000012 4 4 14080735 ? Height bmse000012 4 5 13879627 ? Height bmse000012 4 6 57862948 ? Height bmse000012 4 7 58230944 ? Height bmse000012 4 8 27066354 ? Height bmse000012 4 9 130418840 ? Height bmse000012 4 10 124949336 ? Height bmse000012 4 11 58895508 ? Height bmse000012 4 12 58457860 ? Height bmse000012 4 13 12607360 ? Height bmse000012 4 14 12039452 ? Height bmse000012 4 15 25434334 ? Height bmse000012 4 16 102774488 ? Height bmse000012 4 17 26600518 ? Height bmse000012 4 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 1 107.206 ? bmse000012 4 2 1 104.245 ? bmse000012 4 3 1 84.478 ? bmse000012 4 4 1 83.203 ? bmse000012 4 5 1 83.136 ? bmse000012 4 6 1 82.708 ? bmse000012 4 7 1 82.643 ? bmse000012 4 8 1 78.558 ? bmse000012 4 9 1 77.878 ? bmse000012 4 10 1 77.072 ? bmse000012 4 11 1 67.088 ? bmse000012 4 12 1 67.052 ? bmse000012 4 13 1 66.197 ? bmse000012 4 14 1 66.159 ? bmse000012 4 15 1 65.597 ? bmse000012 4 16 1 65.342 ? bmse000012 4 17 1 60.200 ? bmse000012 4 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 bmse000012 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '1D 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 ? ? bmse000012 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 ? ? bmse000012 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000012 5 2 ? ? bmse000012 5 3 ? ? bmse000012 5 4 ? ? bmse000012 5 5 ? ? bmse000012 5 6 ? ? bmse000012 5 7 ? ? bmse000012 5 8 ? ? bmse000012 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 84.445 ? ? ? ? bmse000012 5 2 1 83.164 ? ? ? ? bmse000012 5 3 1 83.100 ? ? ? ? bmse000012 5 4 1 82.668 ? ? ? ? bmse000012 5 5 1 82.603 ? ? ? ? bmse000012 5 6 1 78.513 ? ? ? ? bmse000012 5 7 1 77.834 ? ? ? ? bmse000012 5 8 1 77.036 ? ? ? ? bmse000012 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 ? ? 84.445 ? ? ? 1 1 1 1 C1 ? bmse000012 5 1 1 ? ? 84.445 ? ? ? 1 1 1 1 C3 ? bmse000012 5 1 1 ? ? 84.445 ? ? ? 1 1 1 1 C6 ? bmse000012 5 2 1 ? ? 83.164 ? ? ? 1 1 1 1 C1 ? bmse000012 5 2 1 ? ? 83.164 ? ? ? 1 1 1 1 C3 ? bmse000012 5 2 1 ? ? 83.164 ? ? ? 1 1 1 1 C6 ? bmse000012 5 3 1 ? ? 83.100 ? ? ? 1 1 1 1 C1 ? bmse000012 5 3 1 ? ? 83.100 ? ? ? 1 1 1 1 C3 ? bmse000012 5 3 1 ? ? 83.100 ? ? ? 1 1 1 1 C6 ? bmse000012 5 4 1 ? ? 82.668 ? ? ? 1 1 1 1 C1 ? bmse000012 5 4 1 ? ? 82.668 ? ? ? 1 1 1 1 C3 ? bmse000012 5 4 1 ? ? 82.668 ? ? ? 1 1 1 1 C6 ? bmse000012 5 5 1 ? ? 82.603 ? ? ? 1 1 1 1 C1 ? bmse000012 5 5 1 ? ? 82.603 ? ? ? 1 1 1 1 C3 ? bmse000012 5 5 1 ? ? 82.603 ? ? ? 1 1 1 1 C6 ? bmse000012 5 6 1 ? ? 78.513 ? ? ? 1 1 1 1 C1 ? bmse000012 5 6 1 ? ? 78.513 ? ? ? 1 1 1 1 C3 ? bmse000012 5 6 1 ? ? 78.513 ? ? ? 1 1 1 1 C6 ? bmse000012 5 7 1 ? ? 77.834 ? ? ? 1 1 1 1 C1 ? bmse000012 5 7 1 ? ? 77.834 ? ? ? 1 1 1 1 C3 ? bmse000012 5 7 1 ? ? 77.834 ? ? ? 1 1 1 1 C6 ? bmse000012 5 8 1 ? ? 77.036 ? ? ? 1 1 1 1 C1 ? bmse000012 5 8 1 ? ? 77.036 ? ? ? 1 1 1 1 C3 ? bmse000012 5 8 1 ? ? 77.036 ? ? ? 1 1 1 1 C6 ? bmse000012 5 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 bmse000012 _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 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 ? ? bmse000012 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 ? ? bmse000012 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000012 6 2 ? ? bmse000012 6 3 ? ? bmse000012 6 4 ? ? bmse000012 6 5 ? ? bmse000012 6 6 ? ? bmse000012 6 7 ? ? bmse000012 6 8 ? ? bmse000012 6 9 ? ? bmse000012 6 10 ? ? bmse000012 6 11 ? ? bmse000012 6 12 ? ? bmse000012 6 13 ? ? bmse000012 6 14 ? ? bmse000012 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 84.464 ? ? ? ? bmse000012 6 2 1 83.184 ? ? ? ? bmse000012 6 3 1 83.119 ? ? ? ? bmse000012 6 4 1 82.687 ? ? ? ? bmse000012 6 5 1 82.622 ? ? ? ? bmse000012 6 6 1 78.533 ? ? ? ? bmse000012 6 7 1 77.854 ? ? ? ? bmse000012 6 8 1 77.055 ? ? ? ? bmse000012 6 9 1 67.065 ? ? ? ? bmse000012 6 10 1 67.029 ? ? ? ? bmse000012 6 11 1 66.180 ? ? ? ? bmse000012 6 12 1 66.141 ? ? ? ? bmse000012 6 13 1 65.575 ? ? ? ? bmse000012 6 14 1 65.326 ? ? ? ? bmse000012 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 ? ? 84.464 ? ? ? 1 1 1 1 C1 ? bmse000012 6 1 1 ? ? 84.464 ? ? ? 1 1 1 1 C3 ? bmse000012 6 1 1 ? ? 84.464 ? ? ? 1 1 1 1 C6 ? bmse000012 6 2 1 ? ? 83.184 ? ? ? 1 1 1 1 C1 ? bmse000012 6 2 1 ? ? 83.184 ? ? ? 1 1 1 1 C3 ? bmse000012 6 2 1 ? ? 83.184 ? ? ? 1 1 1 1 C6 ? bmse000012 6 3 1 ? ? 83.119 ? ? ? 1 1 1 1 C1 ? bmse000012 6 3 1 ? ? 83.119 ? ? ? 1 1 1 1 C3 ? bmse000012 6 3 1 ? ? 83.119 ? ? ? 1 1 1 1 C6 ? bmse000012 6 4 1 ? ? 82.687 ? ? ? 1 1 1 1 C1 ? bmse000012 6 4 1 ? ? 82.687 ? ? ? 1 1 1 1 C3 ? bmse000012 6 4 1 ? ? 82.687 ? ? ? 1 1 1 1 C6 ? bmse000012 6 5 1 ? ? 82.622 ? ? ? 1 1 1 1 C1 ? bmse000012 6 5 1 ? ? 82.622 ? ? ? 1 1 1 1 C3 ? bmse000012 6 5 1 ? ? 82.622 ? ? ? 1 1 1 1 C6 ? bmse000012 6 6 1 ? ? 78.533 ? ? ? 1 1 1 1 C1 ? bmse000012 6 6 1 ? ? 78.533 ? ? ? 1 1 1 1 C3 ? bmse000012 6 6 1 ? ? 78.533 ? ? ? 1 1 1 1 C6 ? bmse000012 6 7 1 ? ? 77.854 ? ? ? 1 1 1 1 C1 ? bmse000012 6 7 1 ? ? 77.854 ? ? ? 1 1 1 1 C3 ? bmse000012 6 7 1 ? ? 77.854 ? ? ? 1 1 1 1 C6 ? bmse000012 6 8 1 ? ? 77.055 ? ? ? 1 1 1 1 C1 ? bmse000012 6 8 1 ? ? 77.055 ? ? ? 1 1 1 1 C3 ? bmse000012 6 8 1 ? ? 77.055 ? ? ? 1 1 1 1 C6 ? bmse000012 6 9 1 ? ? 67.065 ? ? ? 1 1 1 1 C4 ? bmse000012 6 10 1 ? ? 67.029 ? ? ? 1 1 1 1 C4 ? bmse000012 6 11 1 ? ? 66.180 ? ? ? 1 1 1 1 C4 ? bmse000012 6 12 1 ? ? 66.141 ? ? ? 1 1 1 1 C4 ? bmse000012 6 13 1 ? ? 65.575 ? ? ? 1 1 1 1 C4 ? bmse000012 6 14 1 ? ? 65.326 ? ? ? 1 1 1 1 C4 ? bmse000012 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000012 _Spectral_peak_list.ID 7 _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 ? ? bmse000012 7 2 C 13 "Full C" ? 18225.5360006456 ? ? bmse000012 7 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 ? ? bmse000012 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000012 7 2 ? ? bmse000012 7 3 ? ? bmse000012 7 4 ? ? bmse000012 7 5 ? ? bmse000012 7 6 ? ? bmse000012 7 7 ? ? bmse000012 7 8 ? ? bmse000012 7 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 4.100 ? ? ? 1JCH bmse000012 7 1 2 84.414 ? ? ? 1JCH bmse000012 7 2 1 4.124 ? ? ? 1JCH bmse000012 7 2 2 83.157 ? ? ? 1JCH bmse000012 7 3 1 3.904 ? ? ? 1JCH bmse000012 7 3 2 82.602 ? ? ? 1JCH bmse000012 7 4 1 4.118 ? ? ? 1JCH bmse000012 7 4 2 77.810 ? ? ? 1JCH bmse000012 7 5 1 4.236 ? ? ? 1JCH bmse000012 7 5 2 76.980 ? ? ? 1JCH bmse000012 7 6 1 3.895 ? ? ? 1JCH bmse000012 7 6 2 67.020 ? ? ? 1JCH bmse000012 7 7 1 3.649 ? ? ? 1JCH bmse000012 7 7 2 65.488 ? ? ? 1JCH bmse000012 7 8 1 3.554 ? ? ? 1JCH bmse000012 7 8 2 65.267 ? ? ? 1JCH bmse000012 7 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 ? ? 4.100 ? ? ? 1 1 1 1 H17 ? bmse000012 7 1 1 ? ? 4.100 ? ? ? 1 1 1 1 H18 ? bmse000012 7 1 1 ? ? 4.100 ? ? ? 1 1 1 1 H21 ? bmse000012 7 1 2 ? ? 84.414 ? ? ? 1 1 1 1 C1 ? bmse000012 7 1 2 ? ? 84.414 ? ? ? 1 1 1 1 C3 ? bmse000012 7 1 2 ? ? 84.414 ? ? ? 1 1 1 1 C6 ? bmse000012 7 2 1 ? ? 4.124 ? ? ? 1 1 1 1 H17 ? bmse000012 7 2 1 ? ? 4.124 ? ? ? 1 1 1 1 H18 ? bmse000012 7 2 1 ? ? 4.124 ? ? ? 1 1 1 1 H21 ? bmse000012 7 2 2 ? ? 83.157 ? ? ? 1 1 1 1 C1 ? bmse000012 7 2 2 ? ? 83.157 ? ? ? 1 1 1 1 C3 ? bmse000012 7 2 2 ? ? 83.157 ? ? ? 1 1 1 1 C6 ? bmse000012 7 3 1 ? ? 3.904 ? ? ? 1 1 1 1 H17 ? bmse000012 7 3 1 ? ? 3.904 ? ? ? 1 1 1 1 H18 ? bmse000012 7 3 1 ? ? 3.904 ? ? ? 1 1 1 1 H21 ? bmse000012 7 3 2 ? ? 82.602 ? ? ? 1 1 1 1 C1 ? bmse000012 7 3 2 ? ? 82.602 ? ? ? 1 1 1 1 C3 ? bmse000012 7 3 2 ? ? 82.602 ? ? ? 1 1 1 1 C6 ? bmse000012 7 4 1 ? ? 4.118 ? ? ? 1 1 1 1 H17 ? bmse000012 7 4 1 ? ? 4.118 ? ? ? 1 1 1 1 H18 ? bmse000012 7 4 1 ? ? 4.118 ? ? ? 1 1 1 1 H21 ? bmse000012 7 4 2 ? ? 77.810 ? ? ? 1 1 1 1 C1 ? bmse000012 7 4 2 ? ? 77.810 ? ? ? 1 1 1 1 C3 ? bmse000012 7 4 2 ? ? 77.810 ? ? ? 1 1 1 1 C6 ? bmse000012 7 5 1 ? ? 4.236 ? ? ? 1 1 1 1 H17 ? bmse000012 7 5 1 ? ? 4.236 ? ? ? 1 1 1 1 H18 ? bmse000012 7 5 1 ? ? 4.236 ? ? ? 1 1 1 1 H21 ? bmse000012 7 5 2 ? ? 76.980 ? ? ? 1 1 1 1 C1 ? bmse000012 7 5 2 ? ? 76.980 ? ? ? 1 1 1 1 C3 ? bmse000012 7 5 2 ? ? 76.980 ? ? ? 1 1 1 1 C6 ? bmse000012 7 6 1 ? ? 3.895 ? ? ? 1 1 1 1 H19 ? bmse000012 7 6 1 ? ? 3.895 ? ? ? 1 1 1 1 H20 ? bmse000012 7 6 2 ? ? 67.020 ? ? ? 1 1 1 1 C4 ? bmse000012 7 7 1 ? ? 3.649 ? ? ? 1 1 1 1 H19 ? bmse000012 7 7 1 ? ? 3.649 ? ? ? 1 1 1 1 H20 ? bmse000012 7 7 2 ? ? 65.488 ? ? ? 1 1 1 1 C4 ? bmse000012 7 8 1 ? ? 3.554 ? ? ? 1 1 1 1 H19 ? bmse000012 7 8 1 ? ? 3.554 ? ? ? 1 1 1 1 H20 ? bmse000012 7 8 2 ? ? 65.267 ? ? ? 1 1 1 1 C4 ? bmse000012 7 stop_ save_