data_bmse000296 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000296 _Entry.Title dTMP _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-04-13 _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 dTMP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000296 2 Ian Lewis ? ? bmse000296 3 Mark Anderson E. ? bmse000296 4 John Markley L. ? bmse000296 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 bmse000296 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-04-13 2006-04-13 original BMRB "Original spectra from MMC" bmse000296 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000296 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000296 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000296 5 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000296 6 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000296 7 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000296 8 2010-07-22 2010-07-22 update BMRB "Removed bad 13C data and spectra" bmse000296 9 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000296 10 2010-11-10 2010-11-10 update BMRB "Reset sweep widths to those found in parameter files" bmse000296 11 2010-11-30 2010-11-30 update BMRB "Added 3 PDB IDs to Chem_comp_db_link" bmse000296 12 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000296 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000296 14 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000296 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000296 16 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000296 17 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000296 18 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000296 19 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165100 to database loop" bmse000296 20 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000296 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000296 _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. ? bmse000296 1 2 T. Barrett T. ? ? bmse000296 1 3 D. Benson D. A. ? bmse000296 1 4 S. Bryant S. H. ? bmse000296 1 5 K. Canese K. ? ? bmse000296 1 6 V. Chetvenin V. ? ? bmse000296 1 7 D. Church D. M. ? bmse000296 1 8 M. DiCuccio M. ? ? bmse000296 1 9 R. Edgar R. ? ? bmse000296 1 10 S. Federhen S. ? ? bmse000296 1 11 L. Geer L. Y. ? bmse000296 1 12 W. Helmberg W. ? ? bmse000296 1 13 Y. Kapustin Y. ? ? bmse000296 1 14 D. Kenton D. L. ? bmse000296 1 15 O. Khovayko O. ? ? bmse000296 1 16 D. Lipman D. J. ? bmse000296 1 17 T. Madden T. L. ? bmse000296 1 18 D. Maglott D. R. ? bmse000296 1 19 J. Ostell J. ? ? bmse000296 1 20 K. Pruitt K. D. ? bmse000296 1 21 G. Schuler G. D. ? bmse000296 1 22 L. Schriml L. M. ? bmse000296 1 23 E. Sequeira E. ? ? bmse000296 1 24 S. Sherry S. T. ? bmse000296 1 25 K. Sirotkin K. ? ? bmse000296 1 26 A. Souvorov A. ? ? bmse000296 1 27 G. Starchenko G. ? ? bmse000296 1 28 T. Suzek T. O. ? bmse000296 1 29 R. Tatusov R. ? ? bmse000296 1 30 T. Tatusova T. A. ? bmse000296 1 31 L. Bagner L. ? ? bmse000296 1 32 E. Yaschenko E. ? ? bmse000296 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000296 _Assembly.ID 1 _Assembly.Name dTMP _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 dTMP 1 $dTMP yes native no no . . . bmse000296 1 stop_ save_ save_dTMP _Entity.Sf_category entity _Entity.Sf_framecode dTMP _Entity.Entry_ID bmse000296 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name dTMP _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 bmse000296 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 bmse000296 _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 $dTMP . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000296 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 bmse000296 _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 $dTMP . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000296 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000296 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name dTMP _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/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 yes _Chem_comp.Formula 'C10 H15 N2 O8 P' _Chem_comp.Formula_weight 322.2084610000 _Chem_comp.Formula_mono_iso_wt_nat 322.056601979 _Chem_comp.Formula_mono_iso_wt_13C 332.090150357 _Chem_comp.Formula_mono_iso_wt_15N 324.050671765 _Chem_comp.Formula_mono_iso_wt_13C_15N 334.0842201431 _Chem_comp.Image_file_name standards/dTMP/lit/3655.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/dTMP/lit/3655.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 "Deoxy TMP" synonym bmse000296 1 "Deoxythymidine 5'-phosphate" synonym bmse000296 1 "Thymidine monophosphate" synonym bmse000296 1 "Thymidine 5'-phosphate" synonym bmse000296 1 "Deoxyribosylthymine monophosphate" synonym bmse000296 1 5-Methyl-dUMP synonym bmse000296 1 "Thymidine mononucleotide" synonym bmse000296 1 "Thymidine phosphate" synonym bmse000296 1 dTMP synonym bmse000296 1 "Thymidine 5'-phosphoric acid" synonym bmse000296 1 "Deoxythymidine monophosphate" synonym bmse000296 1 "TMP (VAN)" synonym bmse000296 1 "5'-TMP" synonym bmse000296 1 "Thymidine-5'-monophosphoric acid" synonym bmse000296 1 "5'-Thymidylic acid" synonym bmse000296 1 "Deoxythymidine 5'-monophosphate" synonym bmse000296 1 "Deoxythymidylic acid" synonym bmse000296 1 "2'-Deoxythymidine 5'-monophosphate" synonym bmse000296 1 "Thymidine, mono(dihydrogen phosphate) (ester)" synonym bmse000296 1 "Thymidine 5'-monophosphate" synonym bmse000296 1 "THYMIDYLIC ACID" synonym bmse000296 1 "Deoxythymydilic acid" synonym bmse000296 1 "5'-dTMP" synonym bmse000296 1 "Thymidylic acid" synonym bmse000296 1 Thymidylate synonym bmse000296 1 "TMP (nucleotide)" synonym bmse000296 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 "[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid" IUPAC bmse000296 1 ; [(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid ; IUPAC_TRADITIONAL bmse000296 1 ; [(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid ; IUPAC_OPENEYE bmse000296 1 ; [(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid ; IUPAC_CAS bmse000296 1 "[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid" IUPAC_SYSTEMATIC bmse000296 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O bmse000296 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 P1 P ? ? ? ? 6.4021 -3.1217 bmse000296 1 O2 O ? ? ? ? 5.8144 -2.3126 bmse000296 1 O3 O ? ? ? ? 7.2112 -2.5339 bmse000296 1 O4 O ? ? ? ? 6.9899 -3.9307 bmse000296 1 O5 O ? ? ? ? 2.6443 -2.4172 bmse000296 1 O6 O ? ? ? ? 4.5411 -0.6571 bmse000296 1 O7 O ? ? ? ? 5.5931 -3.7095 bmse000296 1 O8 O ? ? ? ? 2.0000 0.9307 bmse000296 1 O9 O ? ? ? ? 3.7321 3.9307 bmse000296 1 N10 N ? ? ? ? 3.7321 0.9307 bmse000296 1 N11 N ? ? ? ? 2.8660 2.4307 bmse000296 1 C12 C ? ? ? ? 4.8198 -2.4172 bmse000296 1 C13 C ? ? ? ? 5.4641 2.9307 bmse000296 1 C14 C ? ? ? ? 3.7321 -0.0693 bmse000296 1 C15 C ? ? ? ? 4.2321 -1.6082 bmse000296 1 C16 C ? ? ? ? 3.2321 -1.6082 bmse000296 1 C17 C ? ? ? ? 2.9230 -0.6571 bmse000296 1 C18 C ? ? ? ? 2.8660 1.4307 bmse000296 1 C19 C ? ? ? ? 3.7321 2.9307 bmse000296 1 C20 C ? ? ? ? 4.5981 2.4307 bmse000296 1 C21 C ? ? ? ? 4.5981 1.4307 bmse000296 1 H22 H ? ? ? ? 7.1464 -1.9173 bmse000296 1 H23 H ? ? ? ? 7.6065 -3.8659 bmse000296 1 H24 H ? ? ? ? 2.0277 -2.3524 bmse000296 1 H25 H ? ? ? ? 2.3291 2.7407 bmse000296 1 H26 H ? ? ? ? 4.2626 -2.6890 bmse000296 1 H27 H ? ? ? ? 4.9907 -3.0132 bmse000296 1 H28 H ? ? ? ? 5.1541 3.4676 bmse000296 1 H29 H ? ? ? ? 6.0010 3.2407 bmse000296 1 H30 H ? ? ? ? 5.7741 2.3937 bmse000296 1 H31 H ? ? ? ? 4.2845 0.2122 bmse000296 1 H32 H ? ? ? ? 4.8444 -1.5112 bmse000296 1 H33 H ? ? ? ? 3.5135 -2.1606 bmse000296 1 H34 H ? ? ? ? 2.6130 -0.1202 bmse000296 1 H35 H ? ? ? ? 2.3566 -0.9093 bmse000296 1 H36 H ? ? ? ? 5.1350 1.1207 bmse000296 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P1 P1 BMRB bmse000296 1 O2 O2 BMRB bmse000296 1 O3 O3 BMRB bmse000296 1 O4 O4 BMRB bmse000296 1 O5 O5 BMRB bmse000296 1 O6 O6 BMRB bmse000296 1 O7 O7 BMRB bmse000296 1 O8 O8 BMRB bmse000296 1 O9 O9 BMRB bmse000296 1 N10 N10 BMRB bmse000296 1 N11 N11 BMRB bmse000296 1 C12 C12 BMRB bmse000296 1 C13 C13 BMRB bmse000296 1 C14 C14 BMRB bmse000296 1 C15 C15 BMRB bmse000296 1 C16 C16 BMRB bmse000296 1 C17 C17 BMRB bmse000296 1 C18 C18 BMRB bmse000296 1 C19 C19 BMRB bmse000296 1 C20 C20 BMRB bmse000296 1 C21 C21 BMRB bmse000296 1 H22 H22 BMRB bmse000296 1 H23 H23 BMRB bmse000296 1 H24 H24 BMRB bmse000296 1 H25 H25 BMRB bmse000296 1 H26 H26 BMRB bmse000296 1 H27 H27 BMRB bmse000296 1 H28 H28 BMRB bmse000296 1 H29 H29 BMRB bmse000296 1 H30 H30 BMRB bmse000296 1 H31 H31 BMRB bmse000296 1 H32 H32 BMRB bmse000296 1 H33 H33 BMRB bmse000296 1 H34 H34 BMRB bmse000296 1 H35 H35 BMRB bmse000296 1 H36 H36 BMRB bmse000296 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 P1 O2 ? bmse000296 1 2 covalent SING P1 O3 ? bmse000296 1 3 covalent SING P1 O4 ? bmse000296 1 4 covalent DOUB P1 O7 ? bmse000296 1 5 covalent SING O2 C12 ? bmse000296 1 6 covalent SING O3 H22 ? bmse000296 1 7 covalent SING O4 H23 ? bmse000296 1 8 covalent SING C16 O5 ? bmse000296 1 9 covalent SING O5 H24 ? bmse000296 1 10 covalent SING O6 C14 ? bmse000296 1 11 covalent SING O6 C15 ? bmse000296 1 12 covalent DOUB O8 C18 ? bmse000296 1 13 covalent DOUB O9 C19 ? bmse000296 1 14 covalent SING C14 N10 ? bmse000296 1 15 covalent SING N10 C18 ? bmse000296 1 16 covalent SING N10 C21 ? bmse000296 1 17 covalent SING N11 C18 ? bmse000296 1 18 covalent SING N11 C19 ? bmse000296 1 19 covalent SING N11 H25 ? bmse000296 1 20 covalent SING C15 C12 ? bmse000296 1 21 covalent SING C12 H26 ? bmse000296 1 22 covalent SING C12 H27 ? bmse000296 1 23 covalent SING C13 C20 ? bmse000296 1 24 covalent SING C13 H28 ? bmse000296 1 25 covalent SING C13 H29 ? bmse000296 1 26 covalent SING C13 H30 ? bmse000296 1 27 covalent SING C14 C17 ? bmse000296 1 28 covalent SING C14 H31 ? bmse000296 1 29 covalent SING C15 C16 ? bmse000296 1 30 covalent SING C15 H32 ? bmse000296 1 31 covalent SING C16 C17 ? bmse000296 1 32 covalent SING C16 H33 ? bmse000296 1 33 covalent SING C17 H34 ? bmse000296 1 34 covalent SING C17 H35 ? bmse000296 1 35 covalent SING C19 C20 ? bmse000296 1 36 covalent DOUB C20 C21 ? bmse000296 1 37 covalent SING C21 H36 ? bmse000296 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 85165100 sid ? dTMP ? "matching entry" ? bmse000296 1 no PubChem 152914 sid ? dTMP ? "matching entry" ? bmse000296 1 no PubChem 3655 sid ? dTMP ? "matching entry" ? bmse000296 1 no PubChem 9700 cid ? dTMP ? "matching entry" ? bmse000296 1 no KEGG C00364 "compound ID" ? dTMP ? "matching entry" ? bmse000296 1 no ChemIDplus 000365071 ? ? dTMP ? "matching entry" ? bmse000296 1 no "CAS Registry" 365-07-1 "registry number" ? dTMP ? "matching entry" ? bmse000296 1 no PDB DT "Chemical Component" ? dTMP ? "matching entry" ? bmse000296 1 no PDB T "Chemical Component" ? dTMP ? "matching entry" ? bmse000296 1 no PDB TMP "Chemical Component" ? dTMP ? "matching entry" ? bmse000296 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 bmse000296 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000296 _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 dTMP "natural abundance" 1 $dTMP ? Solute 100 ? ? mM ? Sigma dTMP T9625 bmse000296 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000296 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000296 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000296 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000296 1 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 bmse000296 _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 bmse000296 1 temperature 298 ? K bmse000296 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000296 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000296 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000296 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000296 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000296 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000296 2 Processing bmse000296 2 "Data analysis" bmse000296 2 "Peak picking" bmse000296 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000296 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000296 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000296 3 "Peak picking" bmse000296 3 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000296 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000296 _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" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000296 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000296 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000296 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000296 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000296 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000296 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/dTMP/nmr/bmse000296/1H/* "Time-domain (raw spectral data)" ? bmse000296 1 1 standards/dTMP/nmr/bmse000296/peak_lists/1H.list "Peak lists" ? bmse000296 1 1 standards/dTMP/nmr/bmse000296/spectra_png/1H.png "Spectral image" ? bmse000296 1 2 standards/dTMP/nmr/bmse000296/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000296 1 2 standards/dTMP/nmr/bmse000296/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000296 1 2 standards/dTMP/nmr/bmse000296/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000296 1 3 standards/dTMP/nmr/bmse000296/13C/* "Time-domain (raw spectral data)" ? bmse000296 1 4 standards/dTMP/nmr/bmse000296/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000296 1 4 standards/dTMP/nmr/bmse000296/peak_lists/DEPT_90.list "Peak lists" ? bmse000296 1 4 standards/dTMP/nmr/bmse000296/spectra_png/DEPT_90.png "Spectral image" ? bmse000296 1 5 standards/dTMP/nmr/bmse000296/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000296 1 5 standards/dTMP/nmr/bmse000296/peak_lists/DEPT_135.list "Peak lists" ? bmse000296 1 5 standards/dTMP/nmr/bmse000296/spectra_png/DEPT_135.png "Spectral image" ? bmse000296 1 6 standards/dTMP/nmr/bmse000296/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000296 1 6 standards/dTMP/nmr/bmse000296/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000296 1 6 standards/dTMP/nmr/bmse000296/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000296 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 bmse000296 _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 ? ? ? bmse000296 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000296 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 bmse000296 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 4807.69230769231 ? ? bmse000296 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 2 $software_2 ? ? bmse000296 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000296 1 2 ? ? bmse000296 1 3 ? ? bmse000296 1 4 ? ? bmse000296 1 5 ? ? bmse000296 1 6 ? ? bmse000296 1 7 ? ? bmse000296 1 8 ? ? bmse000296 1 9 ? ? bmse000296 1 10 ? ? bmse000296 1 11 ? ? bmse000296 1 12 ? ? bmse000296 1 13 ? ? bmse000296 1 14 ? ? bmse000296 1 15 ? ? bmse000296 1 16 ? ? bmse000296 1 17 ? ? bmse000296 1 18 ? ? bmse000296 1 19 ? ? bmse000296 1 20 ? ? bmse000296 1 21 ? ? bmse000296 1 22 ? ? bmse000296 1 23 ? ? bmse000296 1 24 ? ? bmse000296 1 25 ? ? bmse000296 1 26 ? ? bmse000296 1 27 ? ? bmse000296 1 28 ? ? bmse000296 1 29 ? ? bmse000296 1 30 ? ? bmse000296 1 31 ? ? bmse000296 1 32 ? ? bmse000296 1 33 ? ? bmse000296 1 34 ? ? bmse000296 1 35 ? ? bmse000296 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 2.83 ? Height bmse000296 1 2 0.98 ? Height bmse000296 1 3 2.06 ? Height bmse000296 1 4 0.99 ? Height bmse000296 1 5 1.30 ? Height bmse000296 1 6 1.33 ? Height bmse000296 1 7 1.44 ? Height bmse000296 1 8 2.18 ? Height bmse000296 1 9 1.98 ? Height bmse000296 1 10 0.53 ? Height bmse000296 1 11 3.56 ? Height bmse000296 1 12 5.31 ? Height bmse000296 1 13 4.06 ? Height bmse000296 1 14 4.99 ? Height bmse000296 1 15 3.64 ? Height bmse000296 1 16 4.01 ? Height bmse000296 1 17 5.32 ? Height bmse000296 1 18 2.56 ? Height bmse000296 1 19 1.46 ? Height bmse000296 1 20 4.43 ? Height bmse000296 1 21 4.30 ? Height bmse000296 1 22 1.84 ? Height bmse000296 1 23 2.40 ? Height bmse000296 1 24 1.88 ? Height bmse000296 1 25 12.50 ? Height bmse000296 1 26 3.11 ? Height bmse000296 1 27 1.37 ? Height bmse000296 1 28 1.52 ? Height bmse000296 1 29 0.72 ? Height bmse000296 1 30 2.23 ? Height bmse000296 1 31 5.04 ? Height bmse000296 1 32 4.96 ? Height bmse000296 1 33 2.22 ? Height bmse000296 1 34 0.76 ? Height bmse000296 1 35 1.11 ? Height bmse000296 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.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.7178 ? ? ? ? bmse000296 1 2 1 6.3400 ? ? ? ? bmse000296 1 3 1 6.3228 ? ? ? ? bmse000296 1 4 1 6.3055 ? ? ? ? bmse000296 1 5 1 4.5635 ? ? ? ? bmse000296 1 6 1 4.5553 ? ? ? ? bmse000296 1 7 1 4.1491 ? ? ? ? bmse000296 1 8 1 4.0093 ? ? ? ? bmse000296 1 9 1 4.0000 ? ? ? ? bmse000296 1 10 1 3.9604 ? ? ? ? bmse000296 1 11 1 3.7959 ? ? ? ? bmse000296 1 12 1 3.7852 ? ? ? ? bmse000296 1 13 1 3.7737 ? ? ? ? bmse000296 1 14 1 3.6618 ? ? ? ? bmse000296 1 15 1 3.6515 ? ? ? ? bmse000296 1 16 1 3.4584 ? ? ? ? bmse000296 1 17 1 3.4471 ? ? ? ? bmse000296 1 18 1 3.3443 ? ? ? ? bmse000296 1 19 1 3.3222 ? ? ? ? bmse000296 1 20 1 3.0406 ? ? ? ? bmse000296 1 21 1 3.0296 ? ? ? ? bmse000296 1 22 1 2.3915 ? ? ? ? bmse000296 1 23 1 2.3785 ? ? ? ? bmse000296 1 24 1 2.3620 ? ? ? ? bmse000296 1 25 1 1.9205 ? ? ? ? bmse000296 1 26 1 1.7683 ? ? ? ? bmse000296 1 27 1 1.6269 ? ? ? ? bmse000296 1 28 1 1.5958 ? ? ? ? bmse000296 1 29 1 1.3883 ? ? ? ? bmse000296 1 30 1 1.3569 ? ? ? ? bmse000296 1 31 1 1.3316 ? ? ? ? bmse000296 1 32 1 1.3102 ? ? ? ? bmse000296 1 33 1 1.2847 ? ? ? ? bmse000296 1 34 1 1.2534 ? ? ? ? bmse000296 1 35 1 1.1528 ? ? ? ? bmse000296 1 stop_ save_ save_spectral_peak_HH_TOCSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HH_TOCSY _Spectral_peak_list.Entry_ID bmse000296 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D [1H,1H]-TOCSY' _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" ? 4807.69230769231 ? ? bmse000296 2 2 H 1 "Full H" ? 3521.12676056338 ? ? bmse000296 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 ? ? bmse000296 2 3 $software_3 ? ? bmse000296 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000296 2 2 ? ? bmse000296 2 3 ? ? bmse000296 2 4 ? ? bmse000296 2 5 ? ? bmse000296 2 6 ? ? bmse000296 2 7 ? ? bmse000296 2 8 ? ? bmse000296 2 9 ? ? bmse000296 2 10 ? ? bmse000296 2 11 ? ? bmse000296 2 12 ? ? bmse000296 2 13 ? ? bmse000296 2 14 ? ? bmse000296 2 15 ? ? bmse000296 2 16 ? ? bmse000296 2 17 ? ? bmse000296 2 18 ? ? bmse000296 2 19 ? ? bmse000296 2 20 ? ? bmse000296 2 21 ? ? bmse000296 2 22 ? ? bmse000296 2 23 ? ? bmse000296 2 24 ? ? bmse000296 2 25 ? ? bmse000296 2 26 ? ? bmse000296 2 27 ? ? bmse000296 2 28 ? ? bmse000296 2 29 ? ? bmse000296 2 30 ? ? bmse000296 2 31 ? ? bmse000296 2 32 ? ? bmse000296 2 33 ? ? bmse000296 2 34 ? ? bmse000296 2 35 ? ? bmse000296 2 36 ? ? bmse000296 2 37 ? ? bmse000296 2 38 ? ? bmse000296 2 39 ? ? bmse000296 2 40 ? ? bmse000296 2 41 ? ? bmse000296 2 42 ? ? bmse000296 2 43 ? ? bmse000296 2 44 ? ? bmse000296 2 45 ? ? bmse000296 2 46 ? ? bmse000296 2 47 ? ? bmse000296 2 48 ? ? bmse000296 2 49 ? ? bmse000296 2 50 ? ? bmse000296 2 51 ? ? bmse000296 2 52 ? ? bmse000296 2 53 ? ? bmse000296 2 54 ? ? bmse000296 2 55 ? ? bmse000296 2 56 ? ? bmse000296 2 57 ? ? bmse000296 2 58 ? ? bmse000296 2 59 ? ? bmse000296 2 60 ? ? bmse000296 2 61 ? ? bmse000296 2 62 ? ? bmse000296 2 63 ? ? bmse000296 2 64 ? ? bmse000296 2 65 ? ? bmse000296 2 66 ? ? bmse000296 2 67 ? ? bmse000296 2 68 ? ? bmse000296 2 69 ? ? bmse000296 2 70 ? ? bmse000296 2 71 ? ? bmse000296 2 72 ? ? bmse000296 2 73 ? ? bmse000296 2 74 ? ? bmse000296 2 75 ? ? bmse000296 2 76 ? ? bmse000296 2 77 ? ? bmse000296 2 78 ? ? bmse000296 2 79 ? ? bmse000296 2 80 ? ? bmse000296 2 81 ? ? bmse000296 2 82 ? ? bmse000296 2 83 ? ? bmse000296 2 84 ? ? bmse000296 2 85 ? ? bmse000296 2 86 ? ? bmse000296 2 87 ? ? bmse000296 2 88 ? ? bmse000296 2 89 ? ? bmse000296 2 90 ? ? bmse000296 2 91 ? ? bmse000296 2 92 ? ? bmse000296 2 93 ? ? bmse000296 2 94 ? ? bmse000296 2 95 ? ? bmse000296 2 96 ? ? bmse000296 2 97 ? ? bmse000296 2 98 ? ? bmse000296 2 99 ? ? bmse000296 2 100 ? ? bmse000296 2 101 ? ? bmse000296 2 102 ? ? bmse000296 2 103 ? ? bmse000296 2 104 ? ? bmse000296 2 105 ? ? bmse000296 2 106 ? ? bmse000296 2 107 ? ? bmse000296 2 108 ? ? bmse000296 2 109 ? ? bmse000296 2 110 ? ? bmse000296 2 111 ? ? bmse000296 2 112 ? ? bmse000296 2 113 ? ? bmse000296 2 114 ? ? bmse000296 2 115 ? ? bmse000296 2 116 ? ? bmse000296 2 117 ? ? bmse000296 2 118 ? ? bmse000296 2 119 ? ? bmse000296 2 120 ? ? bmse000296 2 121 ? ? bmse000296 2 122 ? ? bmse000296 2 123 ? ? bmse000296 2 124 ? ? bmse000296 2 125 ? ? bmse000296 2 126 ? ? bmse000296 2 127 ? ? bmse000296 2 128 ? ? bmse000296 2 129 ? ? bmse000296 2 130 ? ? bmse000296 2 131 ? ? bmse000296 2 132 ? ? bmse000296 2 133 ? ? bmse000296 2 134 ? ? bmse000296 2 135 ? ? bmse000296 2 136 ? ? bmse000296 2 137 ? ? bmse000296 2 138 ? ? bmse000296 2 139 ? ? bmse000296 2 140 ? ? bmse000296 2 141 ? ? bmse000296 2 142 ? ? bmse000296 2 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.723858e+07 ? Height bmse000296 2 1 9.771646e+07 ? Volume bmse000296 2 2 3.463342e+06 ? Height bmse000296 2 2 1.891118e+07 ? Volume bmse000296 2 3 2.500822e+06 ? Height bmse000296 2 3 1.816808e+07 ? Volume bmse000296 2 4 2.058094e+06 ? Height bmse000296 2 4 1.745332e+07 ? Volume bmse000296 2 5 4.645624e+06 ? Height bmse000296 2 5 2.482711e+07 ? Volume bmse000296 2 6 2.345081e+06 ? Height bmse000296 2 6 2.024429e+07 ? Volume bmse000296 2 7 3.860011e+06 ? Height bmse000296 2 7 2.787780e+07 ? Volume bmse000296 2 8 2.371785e+06 ? Height bmse000296 2 8 1.583863e+07 ? Volume bmse000296 2 9 1.862070e+06 ? Height bmse000296 2 9 1.447789e+07 ? Volume bmse000296 2 10 5.941681e+05 ? Height bmse000296 2 10 1.011420e+06 ? Volume bmse000296 2 11 1.073490e+08 ? Height bmse000296 2 11 5.753390e+08 ? Volume bmse000296 2 12 2.367932e+06 ? Height bmse000296 2 12 2.889166e+07 ? Volume bmse000296 2 13 2.419463e+06 ? Height bmse000296 2 13 1.526222e+07 ? Volume bmse000296 2 14 1.586270e+06 ? Height bmse000296 2 14 1.159094e+07 ? Volume bmse000296 2 15 3.707911e+06 ? Height bmse000296 2 15 4.659855e+07 ? Volume bmse000296 2 16 8.941874e+05 ? Height bmse000296 2 16 6.468562e+06 ? Volume bmse000296 2 17 1.549492e+06 ? Height bmse000296 2 17 1.076476e+07 ? Volume bmse000296 2 18 2.917257e+06 ? Height bmse000296 2 18 2.095292e+07 ? Volume bmse000296 2 19 8.389025e+06 ? Height bmse000296 2 19 8.405496e+07 ? Volume bmse000296 2 20 1.204288e+06 ? Height bmse000296 2 20 8.772985e+06 ? Volume bmse000296 2 21 1.777473e+06 ? Height bmse000296 2 21 4.201278e+07 ? Volume bmse000296 2 22 3.798856e+05 ? Height bmse000296 2 22 1.016539e+06 ? Volume bmse000296 2 23 4.898794e+06 ? Height bmse000296 2 23 5.342268e+07 ? Volume bmse000296 2 24 1.087469e+07 ? Height bmse000296 2 24 1.380977e+08 ? Volume bmse000296 2 25 1.059433e+06 ? Height bmse000296 2 25 2.348939e+06 ? Volume bmse000296 2 26 8.038917e+05 ? Height bmse000296 2 26 1.078204e+07 ? Volume bmse000296 2 27 1.499487e+06 ? Height bmse000296 2 27 1.406036e+07 ? Volume bmse000296 2 28 2.972791e+07 ? Height bmse000296 2 28 3.287729e+08 ? Volume bmse000296 2 29 1.697359e+07 ? Height bmse000296 2 29 1.804540e+08 ? Volume bmse000296 2 30 5.360085e+05 ? Height bmse000296 2 30 1.687539e+07 ? Volume bmse000296 2 31 5.252274e+05 ? Height bmse000296 2 31 3.469166e+06 ? Volume bmse000296 2 32 4.082409e+05 ? Height bmse000296 2 32 1.001859e+06 ? Volume bmse000296 2 33 3.371398e+05 ? Height bmse000296 2 33 6.515638e+05 ? Volume bmse000296 2 34 2.992076e+05 ? Height bmse000296 2 34 2.896674e+05 ? Volume bmse000296 2 35 1.597486e+07 ? Height bmse000296 2 35 1.760509e+08 ? Volume bmse000296 2 36 2.967760e+07 ? Height bmse000296 2 36 3.343350e+08 ? Volume bmse000296 2 37 3.844923e+05 ? Height bmse000296 2 37 1.980764e+06 ? Volume bmse000296 2 38 4.104882e+05 ? Height bmse000296 2 38 2.726201e+06 ? Volume bmse000296 2 39 4.015567e+05 ? Height bmse000296 2 39 2.038399e+06 ? Volume bmse000296 2 40 3.634765e+05 ? Height bmse000296 2 40 2.556054e+06 ? Volume bmse000296 2 41 3.048802e+07 ? Height bmse000296 2 41 3.212672e+08 ? Volume bmse000296 2 42 1.585560e+07 ? Height bmse000296 2 42 1.788879e+08 ? Volume bmse000296 2 43 4.374310e+05 ? Height bmse000296 2 43 3.027726e+06 ? Volume bmse000296 2 44 3.022552e+05 ? Height bmse000296 2 44 2.944975e+05 ? Volume bmse000296 2 45 2.824375e+06 ? Height bmse000296 2 45 1.978743e+07 ? Volume bmse000296 2 46 1.358026e+06 ? Height bmse000296 2 46 3.753220e+07 ? Volume bmse000296 2 47 2.251553e+06 ? Height bmse000296 2 47 3.295275e+07 ? Volume bmse000296 2 48 2.105576e+06 ? Height bmse000296 2 48 3.876417e+07 ? Volume bmse000296 2 49 9.699690e+05 ? Height bmse000296 2 49 1.481010e+07 ? Volume bmse000296 2 50 3.388502e+06 ? Height bmse000296 2 50 6.245593e+07 ? Volume bmse000296 2 51 7.151506e+05 ? Height bmse000296 2 51 1.356209e+07 ? Volume bmse000296 2 52 9.849284e+05 ? Height bmse000296 2 52 1.763549e+07 ? Volume bmse000296 2 53 1.454546e+06 ? Height bmse000296 2 53 1.329336e+07 ? Volume bmse000296 2 54 2.699457e+07 ? Height bmse000296 2 54 3.292216e+08 ? Volume bmse000296 2 55 1.402881e+07 ? Height bmse000296 2 55 1.708033e+08 ? Volume bmse000296 2 56 3.398166e+05 ? Height bmse000296 2 56 6.139692e+05 ? Volume bmse000296 2 57 1.881048e+06 ? Height bmse000296 2 57 1.903629e+07 ? Volume bmse000296 2 58 2.849974e+06 ? Height bmse000296 2 58 2.947090e+07 ? Volume bmse000296 2 59 5.336937e+05 ? Height bmse000296 2 59 3.776427e+06 ? Volume bmse000296 2 60 1.365460e+07 ? Height bmse000296 2 60 1.522065e+08 ? Volume bmse000296 2 61 3.181615e+05 ? Height bmse000296 2 61 3.034690e+05 ? Volume bmse000296 2 62 1.599943e+06 ? Height bmse000296 2 62 2.741674e+07 ? Volume bmse000296 2 63 2.132810e+06 ? Height bmse000296 2 63 2.043180e+07 ? Volume bmse000296 2 64 1.129711e+06 ? Height bmse000296 2 64 6.856178e+06 ? Volume bmse000296 2 65 1.510389e+06 ? Height bmse000296 2 65 2.238849e+07 ? Volume bmse000296 2 66 1.602978e+06 ? Height bmse000296 2 66 4.003578e+06 ? Volume bmse000296 2 67 6.900087e+07 ? Height bmse000296 2 67 3.845016e+08 ? Volume bmse000296 2 68 2.299382e+06 ? Height bmse000296 2 68 2.345728e+07 ? Volume bmse000296 2 69 7.407944e+05 ? Height bmse000296 2 69 1.561391e+08 ? Volume bmse000296 2 70 4.682474e+06 ? Height bmse000296 2 70 4.651308e+07 ? Volume bmse000296 2 71 2.552170e+06 ? Height bmse000296 2 71 2.350474e+07 ? Volume bmse000296 2 72 1.034061e+07 ? Height bmse000296 2 72 1.413766e+08 ? Volume bmse000296 2 73 2.455298e+06 ? Height bmse000296 2 73 3.185565e+07 ? Volume bmse000296 2 74 6.547750e+05 ? Height bmse000296 2 74 2.425321e+07 ? Volume bmse000296 2 75 2.068980e+06 ? Height bmse000296 2 75 2.478772e+07 ? Volume bmse000296 2 76 3.112798e+06 ? Height bmse000296 2 76 3.368496e+07 ? Volume bmse000296 2 77 5.358062e+06 ? Height bmse000296 2 77 6.498132e+07 ? Volume bmse000296 2 78 1.801775e+06 ? Height bmse000296 2 78 2.277650e+07 ? Volume bmse000296 2 79 8.737438e+06 ? Height bmse000296 2 79 1.207555e+08 ? Volume bmse000296 2 80 2.198556e+06 ? Height bmse000296 2 80 2.931533e+07 ? Volume bmse000296 2 81 2.669090e+06 ? Height bmse000296 2 81 4.845547e+07 ? Volume bmse000296 2 82 1.348726e+06 ? Height bmse000296 2 82 3.216504e+07 ? Volume bmse000296 2 83 7.978958e+05 ? Height bmse000296 2 83 8.099752e+06 ? Volume bmse000296 2 84 1.422398e+06 ? Height bmse000296 2 84 1.392139e+07 ? Volume bmse000296 2 85 1.483981e+06 ? Height bmse000296 2 85 1.539282e+07 ? Volume bmse000296 2 86 1.256218e+06 ? Height bmse000296 2 86 1.257895e+07 ? Volume bmse000296 2 87 3.486724e+06 ? Height bmse000296 2 87 4.578725e+07 ? Volume bmse000296 2 88 1.009945e+06 ? Height bmse000296 2 88 1.270665e+07 ? Volume bmse000296 2 89 8.814391e+05 ? Height bmse000296 2 89 9.770241e+06 ? Volume bmse000296 2 90 1.671616e+06 ? Height bmse000296 2 90 1.596624e+07 ? Volume bmse000296 2 91 1.646047e+06 ? Height bmse000296 2 91 1.610925e+07 ? Volume bmse000296 2 92 1.321754e+06 ? Height bmse000296 2 92 1.343082e+07 ? Volume bmse000296 2 93 3.807494e+06 ? Height bmse000296 2 93 4.913415e+07 ? Volume bmse000296 2 94 1.074126e+06 ? Height bmse000296 2 94 1.362104e+07 ? Volume bmse000296 2 95 4.240029e+05 ? Height bmse000296 2 95 1.885516e+06 ? Volume bmse000296 2 96 9.945226e+05 ? Height bmse000296 2 96 6.930459e+06 ? Volume bmse000296 2 97 1.044783e+06 ? Height bmse000296 2 97 1.004739e+07 ? Volume bmse000296 2 98 4.851143e+05 ? Height bmse000296 2 98 2.591657e+06 ? Volume bmse000296 2 99 1.335660e+06 ? Height bmse000296 2 99 1.309252e+07 ? Volume bmse000296 2 100 3.234533e+05 ? Height bmse000296 2 100 6.023659e+05 ? Volume bmse000296 2 101 1.425881e+06 ? Height bmse000296 2 101 4.009831e+07 ? Volume bmse000296 2 102 3.739850e+06 ? Height bmse000296 2 102 8.027846e+07 ? Volume bmse000296 2 103 3.525922e+06 ? Height bmse000296 2 103 7.873042e+07 ? Volume bmse000296 2 104 1.672973e+06 ? Height bmse000296 2 104 2.475416e+07 ? Volume bmse000296 2 105 4.737258e+06 ? Height bmse000296 2 105 1.235478e+08 ? Volume bmse000296 2 106 1.201358e+06 ? Height bmse000296 2 106 2.074928e+07 ? Volume bmse000296 2 107 3.062903e+06 ? Height bmse000296 2 107 3.992196e+07 ? Volume bmse000296 2 108 8.608517e+06 ? Height bmse000296 2 108 1.095677e+08 ? Volume bmse000296 2 109 7.901936e+06 ? Height bmse000296 2 109 1.054229e+08 ? Volume bmse000296 2 110 3.773952e+06 ? Height bmse000296 2 110 4.911191e+07 ? Volume bmse000296 2 111 1.060233e+07 ? Height bmse000296 2 111 1.636909e+08 ? Volume bmse000296 2 112 2.599590e+06 ? Height bmse000296 2 112 3.852282e+07 ? Volume bmse000296 2 113 2.913614e+06 ? Height bmse000296 2 113 3.718225e+07 ? Volume bmse000296 2 114 8.378044e+06 ? Height bmse000296 2 114 1.089053e+08 ? Volume bmse000296 2 115 7.650674e+06 ? Height bmse000296 2 115 1.289632e+08 ? Volume bmse000296 2 116 3.646056e+06 ? Height bmse000296 2 116 6.324807e+07 ? Volume bmse000296 2 117 1.032608e+07 ? Height bmse000296 2 117 1.601190e+08 ? Volume bmse000296 2 118 2.455660e+06 ? Height bmse000296 2 118 4.786151e+07 ? Volume bmse000296 2 119 1.123443e+06 ? Height bmse000296 2 119 1.223894e+07 ? Volume bmse000296 2 120 3.409791e+06 ? Height bmse000296 2 120 4.162808e+07 ? Volume bmse000296 2 121 3.080607e+06 ? Height bmse000296 2 121 4.208887e+07 ? Volume bmse000296 2 122 1.516375e+06 ? Height bmse000296 2 122 2.100269e+07 ? Volume bmse000296 2 123 4.158667e+06 ? Height bmse000296 2 123 6.349202e+07 ? Volume bmse000296 2 124 9.996729e+05 ? Height bmse000296 2 124 1.544655e+07 ? Volume bmse000296 2 125 3.056186e+05 ? Height bmse000296 2 125 2.997869e+05 ? Volume bmse000296 2 126 9.725128e+05 ? Height bmse000296 2 126 7.400330e+06 ? Volume bmse000296 2 127 8.484411e+05 ? Height bmse000296 2 127 9.468304e+06 ? Volume bmse000296 2 128 4.429132e+05 ? Height bmse000296 2 128 3.447708e+06 ? Volume bmse000296 2 129 1.169826e+06 ? Height bmse000296 2 129 1.170379e+07 ? Volume bmse000296 2 130 3.095214e+05 ? Height bmse000296 2 130 2.955618e+05 ? Volume bmse000296 2 131 5.252439e+05 ? Height bmse000296 2 131 6.032358e+06 ? Volume bmse000296 2 132 1.593174e+06 ? Height bmse000296 2 132 2.411982e+07 ? Volume bmse000296 2 133 1.647398e+06 ? Height bmse000296 2 133 2.517429e+07 ? Volume bmse000296 2 134 9.259932e+05 ? Height bmse000296 2 134 1.416601e+07 ? Volume bmse000296 2 135 2.180323e+06 ? Height bmse000296 2 135 4.116208e+07 ? Volume bmse000296 2 136 6.383902e+05 ? Height bmse000296 2 136 1.228765e+07 ? Volume bmse000296 2 137 4.337305e+05 ? Height bmse000296 2 137 6.032911e+06 ? Volume bmse000296 2 138 1.331081e+06 ? Height bmse000296 2 138 2.649890e+07 ? Volume bmse000296 2 139 1.377335e+06 ? Height bmse000296 2 139 2.803278e+07 ? Volume bmse000296 2 140 7.811552e+05 ? Height bmse000296 2 140 1.688855e+07 ? Volume bmse000296 2 141 1.808151e+06 ? Height bmse000296 2 141 4.505438e+07 ? Volume bmse000296 2 142 5.413349e+05 ? Height bmse000296 2 142 8.546933e+06 ? Volume bmse000296 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.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.723 ? ? 2.404 ? bmse000296 2 1 2 7.723 ? ? 2.722 ? bmse000296 2 2 1 1.925 ? ? 2.173 ? bmse000296 2 2 2 7.723 ? ? 2.968 ? bmse000296 2 3 1 4.566 ? ? 2.341 ? bmse000296 2 3 2 6.344 ? ? 2.951 ? bmse000296 2 4 1 2.380 ? ? 2.266 ? bmse000296 2 4 2 6.343 ? ? 3.427 ? bmse000296 2 5 1 6.327 ? ? 2.214 ? bmse000296 2 5 2 6.328 ? ? 2.718 ? bmse000296 2 6 1 4.566 ? ? 2.271 ? bmse000296 2 6 2 6.328 ? ? 3.437 ? bmse000296 2 7 1 2.380 ? ? 2.329 ? bmse000296 2 7 2 6.328 ? ? 2.940 ? bmse000296 2 8 1 4.566 ? ? 2.380 ? bmse000296 2 8 2 6.311 ? ? 2.768 ? bmse000296 2 9 1 2.379 ? ? 2.304 ? bmse000296 2 9 2 6.312 ? ? 3.033 ? bmse000296 2 10 1 4.918 ? ? 1.502 ? bmse000296 2 10 2 4.807 ? ? 3.379 ? bmse000296 2 11 1 4.810 ? ? 2.264 ? bmse000296 2 11 2 4.809 ? ? 2.740 ? bmse000296 2 12 1 6.328 ? ? 2.117 ? bmse000296 2 12 2 4.565 ? ? 8.071 ? bmse000296 2 13 1 4.566 ? ? 2.180 ? bmse000296 2 13 2 4.565 ? ? 3.454 ? bmse000296 2 14 1 4.157 ? ? 2.113 ? bmse000296 2 14 2 4.565 ? ? 3.893 ? bmse000296 2 15 1 2.380 ? ? 2.167 ? bmse000296 2 15 2 4.565 ? ? 7.296 ? bmse000296 2 16 1 4.010 ? ? 2.377 ? bmse000296 2 16 2 4.564 ? ? 3.880 ? bmse000296 2 17 1 4.566 ? ? 2.149 ? bmse000296 2 17 2 4.156 ? ? 3.888 ? bmse000296 2 18 1 4.157 ? ? 2.193 ? bmse000296 2 18 2 4.155 ? ? 3.625 ? bmse000296 2 19 1 4.010 ? ? 2.474 ? bmse000296 2 19 2 4.156 ? ? 4.129 ? bmse000296 2 20 1 2.380 ? ? 2.216 ? bmse000296 2 20 2 4.156 ? ? 3.910 ? bmse000296 2 21 1 3.996 ? ? 2.211 ? bmse000296 2 21 2 4.043 ? ? 5.734 ? bmse000296 2 22 1 4.564 ? ? 1.922 ? bmse000296 2 22 2 4.008 ? ? 5.507 ? bmse000296 2 23 1 4.156 ? ? 2.126 ? bmse000296 2 23 2 4.011 ? ? 5.295 ? bmse000296 2 24 1 4.011 ? ? 2.422 ? bmse000296 2 24 2 4.012 ? ? 5.086 ? bmse000296 2 25 1 4.023 ? ? 2.346 ? bmse000296 2 25 2 3.975 ? ? 0.000 ? bmse000296 2 26 1 3.956 ? ? 2.272 ? bmse000296 2 26 2 3.962 ? ? 8.110 ? bmse000296 2 27 1 3.283 ? ? 2.405 ? bmse000296 2 27 2 3.954 ? ? 4.985 ? bmse000296 2 28 1 3.451 ? ? 2.278 ? bmse000296 2 28 2 3.790 ? ? 5.070 ? bmse000296 2 29 1 3.788 ? ? 2.128 ? bmse000296 2 29 2 3.789 ? ? 5.606 ? bmse000296 2 30 1 3.651 ? ? 3.934 ? bmse000296 2 30 2 3.774 ? ? 2.634 ? bmse000296 2 31 1 3.586 ? ? 2.690 ? bmse000296 2 31 2 3.773 ? ? 2.725 ? bmse000296 2 32 1 3.334 ? ? 2.145 ? bmse000296 2 32 2 3.773 ? ? 3.039 ? bmse000296 2 33 1 3.254 ? ? 3.716 ? bmse000296 2 33 2 3.774 ? ? 2.833 ? bmse000296 2 34 1 3.050 ? ? 3.230 ? bmse000296 2 34 2 3.771 ? ? 3.000 ? bmse000296 2 35 1 3.668 ? ? 2.269 ? bmse000296 2 35 2 3.667 ? ? 5.214 ? bmse000296 2 36 1 3.039 ? ? 2.315 ? bmse000296 2 36 2 3.667 ? ? 5.131 ? bmse000296 2 37 1 3.219 ? ? 3.245 ? bmse000296 2 37 2 3.650 ? ? 2.709 ? bmse000296 2 38 1 3.176 ? ? 2.498 ? bmse000296 2 38 2 3.650 ? ? 3.077 ? bmse000296 2 39 1 2.917 ? ? 2.687 ? bmse000296 2 39 2 3.652 ? ? 3.057 ? bmse000296 2 40 1 2.861 ? ? 3.983 ? bmse000296 2 40 2 3.652 ? ? 3.026 ? bmse000296 2 41 1 3.788 ? ? 2.153 ? bmse000296 2 41 2 3.453 ? ? 5.153 ? bmse000296 2 42 1 3.452 ? ? 2.305 ? bmse000296 2 42 2 3.454 ? ? 5.496 ? bmse000296 2 43 1 3.592 ? ? 2.565 ? bmse000296 2 43 2 3.435 ? ? 4.390 ? bmse000296 2 44 1 3.932 ? ? 2.793 ? bmse000296 2 44 2 3.435 ? ? 2.425 ? bmse000296 2 45 1 3.341 ? ? 2.305 ? bmse000296 2 45 2 3.349 ? ? 3.362 ? bmse000296 2 46 1 3.327 ? ? 2.365 ? bmse000296 2 46 2 3.324 ? ? 8.926 ? bmse000296 2 47 1 1.924 ? ? 2.241 ? bmse000296 2 47 2 3.326 ? ? 6.087 ? bmse000296 2 48 1 1.761 ? ? 2.311 ? bmse000296 2 48 2 3.325 ? ? 6.415 ? bmse000296 2 49 1 1.616 ? ? 2.299 ? bmse000296 2 49 2 3.324 ? ? 6.275 ? bmse000296 2 50 1 1.326 ? ? 2.783 ? bmse000296 2 50 2 3.326 ? ? 5.623 ? bmse000296 2 51 1 1.149 ? ? 2.770 ? bmse000296 2 51 2 3.324 ? ? 5.667 ? bmse000296 2 52 1 3.298 ? ? 2.434 ? bmse000296 2 52 2 3.295 ? ? 5.959 ? bmse000296 2 53 1 3.953 ? ? 2.066 ? bmse000296 2 53 2 3.285 ? ? 5.234 ? bmse000296 2 54 1 3.668 ? ? 2.300 ? bmse000296 2 54 2 3.041 ? ? 5.526 ? bmse000296 2 55 1 3.039 ? ? 2.325 ? bmse000296 2 55 2 3.041 ? ? 5.316 ? bmse000296 2 56 1 3.537 ? ? 1.694 ? bmse000296 2 56 2 3.026 ? ? 4.064 ? bmse000296 2 57 1 6.328 ? ? 2.028 ? bmse000296 2 57 2 2.383 ? ? 4.778 ? bmse000296 2 58 1 4.566 ? ? 2.181 ? bmse000296 2 58 2 2.383 ? ? 4.597 ? bmse000296 2 59 1 4.157 ? ? 1.890 ? bmse000296 2 59 2 2.383 ? ? 4.807 ? bmse000296 2 60 1 2.380 ? ? 2.209 ? bmse000296 2 60 2 2.383 ? ? 4.698 ? bmse000296 2 61 1 2.086 ? ? 2.438 ? bmse000296 2 61 2 2.086 ? ? 2.702 ? bmse000296 2 62 1 3.327 ? ? 2.317 ? bmse000296 2 62 2 1.937 ? ? 5.673 ? bmse000296 2 63 1 1.761 ? ? 2.060 ? bmse000296 2 63 2 1.942 ? ? 3.536 ? bmse000296 2 64 1 1.615 ? ? 1.969 ? bmse000296 2 64 2 1.942 ? ? 3.180 ? bmse000296 2 65 1 1.150 ? ? 2.644 ? bmse000296 2 65 2 1.939 ? ? 3.723 ? bmse000296 2 66 1 7.727 ? ? 2.215 ? bmse000296 2 66 2 1.928 ? ? 1.936 ? bmse000296 2 67 1 1.925 ? ? 2.199 ? bmse000296 2 67 2 1.926 ? ? 2.899 ? bmse000296 2 68 1 3.330 ? ? 2.286 ? bmse000296 2 68 2 1.915 ? ? 4.238 ? bmse000296 2 69 1 2.030 ? ? 6.246 ? bmse000296 2 69 2 1.917 ? ? 1.950 ? bmse000296 2 70 1 1.762 ? ? 2.584 ? bmse000296 2 70 2 1.918 ? ? 3.815 ? bmse000296 2 71 1 1.617 ? ? 2.641 ? bmse000296 2 71 2 1.917 ? ? 3.485 ? bmse000296 2 72 1 1.324 ? ? 2.903 ? bmse000296 2 72 2 1.916 ? ? 4.125 ? bmse000296 2 73 1 1.149 ? ? 2.958 ? bmse000296 2 73 2 1.915 ? ? 3.546 ? bmse000296 2 74 1 1.321 ? ? 2.745 ? bmse000296 2 74 2 1.883 ? ? 4.974 ? bmse000296 2 75 1 3.329 ? ? 2.343 ? bmse000296 2 75 2 1.774 ? ? 4.748 ? bmse000296 2 76 1 1.924 ? ? 2.226 ? bmse000296 2 76 2 1.772 ? ? 4.751 ? bmse000296 2 77 1 1.762 ? ? 2.318 ? bmse000296 2 77 2 1.772 ? ? 4.891 ? bmse000296 2 78 1 1.616 ? ? 2.242 ? bmse000296 2 78 2 1.772 ? ? 4.483 ? bmse000296 2 79 1 1.327 ? ? 2.797 ? bmse000296 2 79 2 1.773 ? ? 4.328 ? bmse000296 2 80 1 1.149 ? ? 2.772 ? bmse000296 2 80 2 1.772 ? ? 4.201 ? bmse000296 2 81 1 1.924 ? ? 2.234 ? bmse000296 2 81 2 1.753 ? ? 7.352 ? bmse000296 2 82 1 1.616 ? ? 2.263 ? bmse000296 2 82 2 1.753 ? ? 10.433 ? bmse000296 2 83 1 3.329 ? ? 2.331 ? bmse000296 2 83 2 1.633 ? ? 4.661 ? bmse000296 2 84 1 1.924 ? ? 2.247 ? bmse000296 2 84 2 1.632 ? ? 4.527 ? bmse000296 2 85 1 1.761 ? ? 2.307 ? bmse000296 2 85 2 1.632 ? ? 4.522 ? bmse000296 2 86 1 1.616 ? ? 2.271 ? bmse000296 2 86 2 1.631 ? ? 4.698 ? bmse000296 2 87 1 1.326 ? ? 2.814 ? bmse000296 2 87 2 1.632 ? ? 4.280 ? bmse000296 2 88 1 1.149 ? ? 2.775 ? bmse000296 2 88 2 1.631 ? ? 4.400 ? bmse000296 2 89 1 3.329 ? ? 2.320 ? bmse000296 2 89 2 1.602 ? ? 4.537 ? bmse000296 2 90 1 1.924 ? ? 2.278 ? bmse000296 2 90 2 1.601 ? ? 4.472 ? bmse000296 2 91 1 1.761 ? ? 2.333 ? bmse000296 2 91 2 1.601 ? ? 4.501 ? bmse000296 2 92 1 1.615 ? ? 2.354 ? bmse000296 2 92 2 1.600 ? ? 4.554 ? bmse000296 2 93 1 1.326 ? ? 2.831 ? bmse000296 2 93 2 1.601 ? ? 4.225 ? bmse000296 2 94 1 1.149 ? ? 2.830 ? bmse000296 2 94 2 1.600 ? ? 4.262 ? bmse000296 2 95 1 3.329 ? ? 2.361 ? bmse000296 2 95 2 1.392 ? ? 3.521 ? bmse000296 2 96 1 1.925 ? ? 2.309 ? bmse000296 2 96 2 1.391 ? ? 3.509 ? bmse000296 2 97 1 1.762 ? ? 2.391 ? bmse000296 2 97 2 1.391 ? ? 3.518 ? bmse000296 2 98 1 1.617 ? ? 2.253 ? bmse000296 2 98 2 1.390 ? ? 3.707 ? bmse000296 2 99 1 1.330 ? ? 3.063 ? bmse000296 2 99 2 1.392 ? ? 3.255 ? bmse000296 2 100 1 1.150 ? ? 2.856 ? bmse000296 2 100 2 1.388 ? ? 3.791 ? bmse000296 2 101 1 3.329 ? ? 2.295 ? bmse000296 2 101 2 1.361 ? ? 7.935 ? bmse000296 2 102 1 1.925 ? ? 2.235 ? bmse000296 2 102 2 1.358 ? ? 6.260 ? bmse000296 2 103 1 1.762 ? ? 2.324 ? bmse000296 2 103 2 1.359 ? ? 5.813 ? bmse000296 2 104 1 1.616 ? ? 2.292 ? bmse000296 2 104 2 1.358 ? ? 4.665 ? bmse000296 2 105 1 1.327 ? ? 2.745 ? bmse000296 2 105 2 1.359 ? ? 6.086 ? bmse000296 2 106 1 1.150 ? ? 2.786 ? bmse000296 2 106 2 1.358 ? ? 4.337 ? bmse000296 2 107 1 3.329 ? ? 2.343 ? bmse000296 2 107 2 1.335 ? ? 4.848 ? bmse000296 2 108 1 1.924 ? ? 2.271 ? bmse000296 2 108 2 1.335 ? ? 4.665 ? bmse000296 2 109 1 1.761 ? ? 2.354 ? bmse000296 2 109 2 1.334 ? ? 4.509 ? bmse000296 2 110 1 1.616 ? ? 2.316 ? bmse000296 2 110 2 1.334 ? ? 4.212 ? bmse000296 2 111 1 1.326 ? ? 2.812 ? bmse000296 2 111 2 1.335 ? ? 4.407 ? bmse000296 2 112 1 1.150 ? ? 2.795 ? bmse000296 2 112 2 1.334 ? ? 3.956 ? bmse000296 2 113 1 3.329 ? ? 2.355 ? bmse000296 2 113 2 1.318 ? ? 4.445 ? bmse000296 2 114 1 1.924 ? ? 2.278 ? bmse000296 2 114 2 1.317 ? ? 4.813 ? bmse000296 2 115 1 1.761 ? ? 2.350 ? bmse000296 2 115 2 1.317 ? ? 4.923 ? bmse000296 2 116 1 1.616 ? ? 2.305 ? bmse000296 2 116 2 1.315 ? ? 5.703 ? bmse000296 2 117 1 1.326 ? ? 2.847 ? bmse000296 2 117 2 1.317 ? ? 4.378 ? bmse000296 2 118 1 1.149 ? ? 2.772 ? bmse000296 2 118 2 1.315 ? ? 5.400 ? bmse000296 2 119 1 3.329 ? ? 2.340 ? bmse000296 2 119 2 1.291 ? ? 4.000 ? bmse000296 2 120 1 1.924 ? ? 2.317 ? bmse000296 2 120 2 1.290 ? ? 3.942 ? bmse000296 2 121 1 1.761 ? ? 2.383 ? bmse000296 2 121 2 1.289 ? ? 4.001 ? bmse000296 2 122 1 1.616 ? ? 2.391 ? bmse000296 2 122 2 1.288 ? ? 3.957 ? bmse000296 2 123 1 1.324 ? ? 2.888 ? bmse000296 2 123 2 1.290 ? ? 3.753 ? bmse000296 2 124 1 1.149 ? ? 2.874 ? bmse000296 2 124 2 1.288 ? ? 3.689 ? bmse000296 2 125 1 3.329 ? ? 2.456 ? bmse000296 2 125 2 1.259 ? ? 3.583 ? bmse000296 2 126 1 1.923 ? ? 2.362 ? bmse000296 2 126 2 1.258 ? ? 3.495 ? bmse000296 2 127 1 1.760 ? ? 2.393 ? bmse000296 2 127 2 1.258 ? ? 3.718 ? bmse000296 2 128 1 1.615 ? ? 2.367 ? bmse000296 2 128 2 1.257 ? ? 3.823 ? bmse000296 2 129 1 1.324 ? ? 2.979 ? bmse000296 2 129 2 1.259 ? ? 3.384 ? bmse000296 2 130 1 1.148 ? ? 2.766 ? bmse000296 2 130 2 1.256 ? ? 3.640 ? bmse000296 2 131 1 3.329 ? ? 2.307 ? bmse000296 2 131 2 1.160 ? ? 5.931 ? bmse000296 2 132 1 1.924 ? ? 2.257 ? bmse000296 2 132 2 1.158 ? ? 5.650 ? bmse000296 2 133 1 1.761 ? ? 2.339 ? bmse000296 2 133 2 1.158 ? ? 5.437 ? bmse000296 2 134 1 1.616 ? ? 2.314 ? bmse000296 2 134 2 1.157 ? ? 5.343 ? bmse000296 2 135 1 1.327 ? ? 2.793 ? bmse000296 2 135 2 1.159 ? ? 5.052 ? bmse000296 2 136 1 1.150 ? ? 2.772 ? bmse000296 2 136 2 1.157 ? ? 5.172 ? bmse000296 2 137 1 3.329 ? ? 2.263 ? bmse000296 2 137 2 1.137 ? ? 6.900 ? bmse000296 2 138 1 1.924 ? ? 2.236 ? bmse000296 2 138 2 1.134 ? ? 7.399 ? bmse000296 2 139 1 1.761 ? ? 2.305 ? bmse000296 2 139 2 1.133 ? ? 7.447 ? bmse000296 2 140 1 1.615 ? ? 2.254 ? bmse000296 2 140 2 1.130 ? ? 9.528 ? bmse000296 2 141 1 1.326 ? ? 2.779 ? bmse000296 2 141 2 1.134 ? ? 6.701 ? bmse000296 2 142 1 1.147 ? ? 2.685 ? bmse000296 2 142 2 1.131 ? ? 8.619 ? bmse000296 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 bmse000296 _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 4 _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" ? 18115.9420289855 ? ? bmse000296 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 2 $software_2 ? ? bmse000296 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000296 4 2 ? ? bmse000296 4 3 ? ? bmse000296 4 4 ? ? bmse000296 4 5 ? ? bmse000296 4 6 ? ? bmse000296 4 7 ? ? bmse000296 4 8 ? ? bmse000296 4 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2.94 ? Height bmse000296 4 2 2.80 ? Height bmse000296 4 3 2.68 ? Height bmse000296 4 4 4.77 ? Height bmse000296 4 5 5.31 ? Height bmse000296 4 6 6.30 ? Height bmse000296 4 7 1.57 ? Height bmse000296 4 8 1.21 ? Height bmse000296 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.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 140.1230 ? ? ? ? bmse000296 4 2 1 88.3397 ? ? ? ? bmse000296 4 3 1 88.2538 ? ? ? ? bmse000296 4 4 1 87.8436 ? ? ? ? bmse000296 4 5 1 73.7587 ? ? ? ? bmse000296 4 6 1 57.1749 ? ? ? ? bmse000296 4 7 1 35.6110 ? ? ? ? bmse000296 4 8 1 27.3770 ? ? ? ? bmse000296 4 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000296 _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 5 _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" ? 18115.9420289855 ? ? bmse000296 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 2 $software_2 ? ? bmse000296 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000296 5 2 ? ? bmse000296 5 3 ? ? bmse000296 5 4 ? ? bmse000296 5 5 ? ? bmse000296 5 6 ? ? bmse000296 5 7 ? ? bmse000296 5 8 ? ? bmse000296 5 9 ? ? bmse000296 5 10 ? ? bmse000296 5 11 ? ? bmse000296 5 12 ? ? bmse000296 5 13 ? ? bmse000296 5 14 ? ? bmse000296 5 15 ? ? bmse000296 5 16 ? ? bmse000296 5 17 ? ? bmse000296 5 18 ? ? bmse000296 5 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2.25 ? Height bmse000296 5 2 1.91 ? Height bmse000296 5 3 2.01 ? Height bmse000296 5 4 3.50 ? Height bmse000296 5 5 3.96 ? Height bmse000296 5 6 -4.39 ? Height bmse000296 5 7 -4.28 ? Height bmse000296 5 8 -7.76 ? Height bmse000296 5 9 -1.83 ? Height bmse000296 5 10 -2.13 ? Height bmse000296 5 11 4.75 ? Height bmse000296 5 12 -6.52 ? Height bmse000296 5 13 -8.50 ? Height bmse000296 5 14 -3.20 ? Height bmse000296 5 15 -8.08 ? Height bmse000296 5 16 -5.29 ? Height bmse000296 5 17 -3.60 ? Height bmse000296 5 18 2.02 ? Height bmse000296 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.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 140.1237 ? positive ? ? ? ? bmse000296 5 2 1 88.3400 ? positive ? ? ? ? bmse000296 5 3 1 88.2541 ? positive ? ? ? ? bmse000296 5 4 1 87.8442 ? positive ? ? ? ? bmse000296 5 5 1 73.7588 ? positive ? ? ? ? bmse000296 5 6 1 69.7087 ? negative ? ? ? ? bmse000296 5 7 1 69.6348 ? negative ? ? ? ? bmse000296 5 8 1 68.6757 ? negative ? ? ? ? bmse000296 5 9 1 67.0089 ? negative ? ? ? ? bmse000296 5 10 1 66.9542 ? negative ? ? ? ? bmse000296 5 11 1 57.1753 ? positive ? ? ? ? bmse000296 5 12 1 50.7197 ? negative ? ? ? ? bmse000296 5 13 1 47.4507 ? negative ? ? ? ? bmse000296 5 14 1 41.3961 ? negative ? ? ? ? bmse000296 5 15 1 35.6138 ? negative ? ? ? ? bmse000296 5 16 1 27.3785 ? negative ? ? ? ? bmse000296 5 17 1 27.3309 ? negative ? ? ? ? bmse000296 5 18 1 14.3874 ? positive ? ? ? ? bmse000296 5 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 bmse000296 _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 6 _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" ? 4807.69230769231 ? ? bmse000296 6 2 C 13 "Full C" ? 15497.8690430066 ? ? bmse000296 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 ? ? bmse000296 6 3 $software_3 ? ? bmse000296 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000296 6 2 ? ? bmse000296 6 3 ? ? bmse000296 6 4 ? ? bmse000296 6 5 ? ? bmse000296 6 6 ? ? bmse000296 6 7 ? ? bmse000296 6 8 ? ? bmse000296 6 9 ? ? bmse000296 6 10 ? ? bmse000296 6 11 ? ? bmse000296 6 12 ? ? bmse000296 6 13 ? ? bmse000296 6 14 ? ? bmse000296 6 15 ? ? bmse000296 6 16 ? ? bmse000296 6 17 ? ? bmse000296 6 18 ? ? bmse000296 6 19 ? ? bmse000296 6 20 ? ? bmse000296 6 21 ? ? bmse000296 6 22 ? ? bmse000296 6 23 ? ? bmse000296 6 24 ? ? bmse000296 6 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2.114960e+08 ? Height bmse000296 6 1 6.456026e+08 ? Volume bmse000296 6 2 1.546329e+08 ? Height bmse000296 6 2 9.251885e+08 ? Volume bmse000296 6 3 3.173175e+08 ? Height bmse000296 6 3 1.901988e+09 ? Volume bmse000296 6 4 1.690664e+08 ? Height bmse000296 6 4 1.166755e+09 ? Volume bmse000296 6 5 3.553812e+08 ? Height bmse000296 6 5 3.260878e+09 ? Volume bmse000296 6 6 3.666605e+08 ? Height bmse000296 6 6 2.868482e+09 ? Volume bmse000296 6 7 4.230926e+08 ? Height bmse000296 6 7 4.470514e+09 ? Volume bmse000296 6 8 1.042305e+09 ? Height bmse000296 6 8 1.092340e+10 ? Volume bmse000296 6 9 1.009703e+09 ? Height bmse000296 6 9 1.054382e+10 ? Volume bmse000296 6 10 8.776536e+08 ? Height bmse000296 6 10 9.193221e+09 ? Volume bmse000296 6 11 3.333085e+08 ? Height bmse000296 6 11 4.814310e+09 ? Volume bmse000296 6 12 7.723245e+08 ? Height bmse000296 6 12 8.714893e+09 ? Volume bmse000296 6 13 3.298710e+08 ? Height bmse000296 6 13 3.459508e+09 ? Volume bmse000296 6 14 4.283274e+08 ? Height bmse000296 6 14 1.956376e+09 ? Volume bmse000296 6 15 3.998485e+08 ? Height bmse000296 6 15 5.722831e+09 ? Volume bmse000296 6 16 3.091379e+08 ? Height bmse000296 6 16 3.937599e+09 ? Volume bmse000296 6 17 1.277901e+08 ? Height bmse000296 6 17 6.174059e+08 ? Volume bmse000296 6 18 1.409191e+08 ? Height bmse000296 6 18 6.500317e+08 ? Volume bmse000296 6 19 1.981868e+08 ? Height bmse000296 6 19 1.544538e+09 ? Volume bmse000296 6 20 2.928633e+08 ? Height bmse000296 6 20 2.743823e+09 ? Volume bmse000296 6 21 1.766449e+08 ? Height bmse000296 6 21 1.338469e+09 ? Volume bmse000296 6 22 2.240917e+08 ? Height bmse000296 6 22 1.925211e+09 ? Volume bmse000296 6 23 1.975684e+08 ? Height bmse000296 6 23 1.456519e+09 ? Volume bmse000296 6 24 1.045068e+08 ? Height bmse000296 6 24 9.775870e+07 ? Volume bmse000296 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.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 140.099 ? ? 2.141 ? bmse000296 6 1 2 7.721 ? ? 3.083 ? bmse000296 6 2 1 87.851 ? ? 2.335 ? bmse000296 6 2 2 6.343 ? ? 3.311 ? bmse000296 6 3 1 87.853 ? ? 2.424 ? bmse000296 6 3 2 6.328 ? ? 2.915 ? bmse000296 6 4 1 87.854 ? ? 2.329 ? bmse000296 6 4 2 6.312 ? ? 3.446 ? bmse000296 6 5 1 73.763 ? ? 2.087 ? bmse000296 6 5 2 4.565 ? ? 5.210 ? bmse000296 6 6 1 88.305 ? ? 2.386 ? bmse000296 6 6 2 4.156 ? ? 4.078 ? bmse000296 6 7 1 66.990 ? ? 2.151 ? bmse000296 6 7 2 4.011 ? ? 5.304 ? bmse000296 6 8 1 68.676 ? ? 2.092 ? bmse000296 6 8 2 3.791 ? ? 5.744 ? bmse000296 6 9 1 69.685 ? ? 2.162 ? bmse000296 6 9 2 3.668 ? ? 5.501 ? bmse000296 6 10 1 50.737 ? ? 2.132 ? bmse000296 6 10 2 3.454 ? ? 5.711 ? bmse000296 6 11 1 57.191 ? ? 2.219 ? bmse000296 6 11 2 3.325 ? ? 6.216 ? bmse000296 6 12 1 47.458 ? ? 2.072 ? bmse000296 6 12 2 3.041 ? ? 6.016 ? bmse000296 6 13 1 41.414 ? ? 2.150 ? bmse000296 6 13 2 2.384 ? ? 4.661 ? bmse000296 6 14 1 14.393 ? ? 2.305 ? bmse000296 6 14 2 1.927 ? ? 2.635 ? bmse000296 6 15 1 35.619 ? ? 2.289 ? bmse000296 6 15 2 1.920 ? ? 6.398 ? bmse000296 6 16 1 27.400 ? ? 2.510 ? bmse000296 6 16 2 1.776 ? ? 4.852 ? bmse000296 6 17 1 27.336 ? ? 2.327 ? bmse000296 6 17 2 1.634 ? ? 4.806 ? bmse000296 6 18 1 27.318 ? ? 2.278 ? bmse000296 6 18 2 1.604 ? ? 4.723 ? bmse000296 6 19 1 35.626 ? ? 2.306 ? bmse000296 6 19 2 1.363 ? ? 3.868 ? bmse000296 6 20 1 35.624 ? ? 2.313 ? bmse000296 6 20 2 1.338 ? ? 4.184 ? bmse000296 6 21 1 27.412 ? ? 2.447 ? bmse000296 6 21 2 1.340 ? ? 3.694 ? bmse000296 6 22 1 35.610 ? ? 2.222 ? bmse000296 6 22 2 1.319 ? ? 4.371 ? bmse000296 6 23 1 27.387 ? ? 2.495 ? bmse000296 6 23 2 1.318 ? ? 3.632 ? bmse000296 6 24 1 27.369 ? ? 2.612 ? bmse000296 6 24 2 1.293 ? ? 4.178 ? bmse000296 6 stop_ save_