data_bmse000299 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000299 _Entry.Title Folate _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 Folate 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 ? ? bmse000299 2 Ian Lewis ? ? bmse000299 3 Nathalie Francoz ? ? bmse000299 4 Mark Anderson E. ? bmse000299 5 Catherine Bougault ? ? bmse000299 6 John Markley L. ? bmse000299 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 bmse000299 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000299 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 16 bmse000299 "1H chemical shifts" 12 bmse000299 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-04-15 2006-04-15 original BMRB "Original spectra from MMC" bmse000299 2 2007-02-13 2007-02-12 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000299 3 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000299 4 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000299 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000299 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000299 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000299 8 2008-11-11 2008-11-11 update BMRB "corrected experiment IDs for some spectral peak lists" bmse000299 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000299 10 2010-11-10 2010-11-10 update BMRB "Reset sweep widths to those found in parameter files" bmse000299 11 2010-11-30 2010-11-30 update BMRB "Added 2 PDB IDs to Chem_comp_db_link" bmse000299 12 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000299 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000299 14 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000299 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000299 16 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000299 17 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000299 18 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000299 19 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165103 to database loop" bmse000299 20 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000299 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000299 _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. ? bmse000299 1 2 T. Barrett T. ? ? bmse000299 1 3 D. Benson D. A. ? bmse000299 1 4 S. Bryant S. H. ? bmse000299 1 5 K. Canese K. ? ? bmse000299 1 6 V. Chetvenin V. ? ? bmse000299 1 7 D. Church D. M. ? bmse000299 1 8 M. DiCuccio M. ? ? bmse000299 1 9 R. Edgar R. ? ? bmse000299 1 10 S. Federhen S. ? ? bmse000299 1 11 L. Geer L. Y. ? bmse000299 1 12 W. Helmberg W. ? ? bmse000299 1 13 Y. Kapustin Y. ? ? bmse000299 1 14 D. Kenton D. L. ? bmse000299 1 15 O. Khovayko O. ? ? bmse000299 1 16 D. Lipman D. J. ? bmse000299 1 17 T. Madden T. L. ? bmse000299 1 18 D. Maglott D. R. ? bmse000299 1 19 J. Ostell J. ? ? bmse000299 1 20 K. Pruitt K. D. ? bmse000299 1 21 G. Schuler G. D. ? bmse000299 1 22 L. Schriml L. M. ? bmse000299 1 23 E. Sequeira E. ? ? bmse000299 1 24 S. Sherry S. T. ? bmse000299 1 25 K. Sirotkin K. ? ? bmse000299 1 26 A. Souvorov A. ? ? bmse000299 1 27 G. Starchenko G. ? ? bmse000299 1 28 T. Suzek T. O. ? bmse000299 1 29 R. Tatusov R. ? ? bmse000299 1 30 T. Tatusova T. A. ? bmse000299 1 31 L. Bagner L. ? ? bmse000299 1 32 E. Yaschenko E. ? ? bmse000299 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000299 _Assembly.ID 1 _Assembly.Name Folate _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 Folate 1 $Folate yes native no no . . . bmse000299 1 stop_ save_ save_Folate _Entity.Sf_category entity _Entity.Sf_framecode Folate _Entity.Entry_ID bmse000299 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Folate _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 bmse000299 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 bmse000299 _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 $Folate . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000299 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 bmse000299 _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 $Folate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000299 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000299 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Folate _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/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 'C19 H19 N7 O6' _Chem_comp.Formula_weight 441.3974600000 _Chem_comp.Formula_mono_iso_wt_nat 441.139681379 _Chem_comp.Formula_mono_iso_wt_13C 460.203423297 _Chem_comp.Formula_mono_iso_wt_15N 448.118925631 _Chem_comp.Formula_mono_iso_wt_13C_15N 467.1826675495 _Chem_comp.Image_file_name standards/Folate/lit/3787.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/Folate/lit/3787.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 Folacin synonym bmse000299 1 Millafol synonym bmse000299 1 "L-Glutamic acid, N-(4-((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-" synonym bmse000299 1 "Folaemin [Netherlands]" synonym bmse000299 1 "Acido folico [INN-Spanish]" synonym bmse000299 1 "L-Glutamic acid, N-(4-(((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzo- yl)-" synonym bmse000299 1 Folipac synonym bmse000299 1 "Glutamic acid, N-(p-(((2-amino-4-hydroxy-6-pteridinyl)methyl)amino)benzoyl)-, L-" synonym bmse000299 1 "Pteroyl-L-monoglutamic acid" synonym bmse000299 1 "Vitamin M" synonym bmse000299 1 "Nifolin [Denmark]" synonym bmse000299 1 "Acide folique [INN-French]" synonym bmse000299 1 "N-(4-(((2-Amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzo- yl)-L-glutamic acid" synonym bmse000299 1 Acifolic synonym bmse000299 1 "Vitamin B9" synonym bmse000299 1 "Foldine [France]" synonym bmse000299 1 Folicet synonym bmse000299 1 PGA synonym bmse000299 1 "Glutamic acid, pteroyl-, L-" synonym bmse000299 1 Pteglu synonym bmse000299 1 "Vitamin B11" synonym bmse000299 1 "Pteroylglutamic acid" synonym bmse000299 1 "Acfol (Spain)" synonym bmse000299 1 "Mission Prenatal" synonym bmse000299 1 "L-Glutamic acid, N-(4-(((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-" synonym bmse000299 1 "Folina (Italy)" synonym bmse000299 1 "N-(p-(((2-Amino-4-hydroxy-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid" synonym bmse000299 1 "Folasic (Australia)" synonym bmse000299 1 "Kyselina listova [Czech]" synonym bmse000299 1 "N-(4-((2-Amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid" synonym bmse000299 1 "Folic acid dihydrate" synonym bmse000299 1 Folbal synonym bmse000299 1 Folsaure synonym bmse000299 1 "Novofolacid [Canada]" synonym bmse000299 1 "Vitamin Bc" synonym bmse000299 1 "FOLIC ACID" synonym bmse000299 1 "Vitamin Be" synonym bmse000299 1 Facid synonym bmse000299 1 "Pteroylmonoglutamic acid" synonym bmse000299 1 "Liver Lactobacillus casei factor" synonym bmse000299 1 Foliamin synonym bmse000299 1 "Folic acid" synonym bmse000299 1 Folvite synonym bmse000299 1 Folcidin synonym bmse000299 1 Pteroylmonoglutamate synonym bmse000299 1 Folsan synonym bmse000299 1 "Folcidin (VAN)" synonym bmse000299 1 Mittafol synonym bmse000299 1 Cytofol synonym bmse000299 1 "Pteroyl-L-glutamic acid" synonym bmse000299 1 Folate synonym bmse000299 1 Folsav synonym bmse000299 1 "Folico (Italy)" synonym bmse000299 1 "Factor U" synonym bmse000299 1 Incafolic synonym bmse000299 1 "4-Pteridinol, 2-amino-6-((p-((1,3-dicarboxypropyl)carbamoyl)anilino)methyl)-" synonym bmse000299 1 Folcysteine synonym bmse000299 1 "Antianemia factor" synonym bmse000299 1 "Acidum folicum [INN-Latin]" synonym bmse000299 1 Folacid synonym bmse000299 1 Folettes synonym bmse000299 1 Folan synonym bmse000299 1 "Glutamic acid, N-(p-(((2-amino-4-hydroxypyrimido(4,5-b)pyrazin-6-yl)methyl)amino)benzoyl)-, L" synonym bmse000299 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)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid" IUPAC bmse000299 1 "(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]glutaric acid" IUPAC_TRADITIONAL bmse000299 1 "(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid" IUPAC_OPENEYE bmse000299 1 "(2S)-2-[[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-oxo-methyl]amino]pentanedioic acid" IUPAC_CAS bmse000299 1 "(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid" IUPAC_SYSTEMATIC bmse000299 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N bmse000299 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 15.5875 0.2771 bmse000299 1 O2 O ? ? ? ? 15.5759 3.2771 bmse000299 1 O3 O ? ? ? ? 14.7273 -1.2262 bmse000299 1 O4 O ? ? ? ? 13.8439 3.2704 bmse000299 1 O5 O ? ? ? ? 12.1196 1.2637 bmse000299 1 O6 O ? ? ? ? 4.2690 -0.2771 bmse000299 1 N7 N ? ? ? ? 12.9914 -0.2329 bmse000299 1 N8 N ? ? ? ? 8.6671 -1.7496 bmse000299 1 N9 N ? ? ? ? 2.5369 -3.2771 bmse000299 1 N10 N ? ? ? ? 4.2690 -3.2771 bmse000299 1 N11 N ? ? ? ? 3.4030 -1.7771 bmse000299 1 N12 N ? ? ? ? 6.0290 -1.2424 bmse000299 1 N13 N ? ? ? ? 6.0290 -3.3117 bmse000299 1 C14 C ? ? ? ? 13.8555 0.2704 bmse000299 1 C15 C ? ? ? ? 13.8516 1.2704 bmse000299 1 C16 C ? ? ? ? 14.7157 1.7738 bmse000299 1 C17 C ? ? ? ? 7.7991 -1.2529 bmse000299 1 C18 C ? ? ? ? 14.7234 -0.2262 bmse000299 1 C19 C ? ? ? ? 14.7118 2.7737 bmse000299 1 C20 C ? ? ? ? 12.1234 0.2638 bmse000299 1 C21 C ? ? ? ? 3.4030 -2.7771 bmse000299 1 C22 C ? ? ? ? 4.2690 -1.2771 bmse000299 1 C23 C ? ? ? ? 5.1350 -2.7771 bmse000299 1 C24 C ? ? ? ? 6.9350 -1.7563 bmse000299 1 C25 C ? ? ? ? 9.5312 -1.2463 bmse000299 1 C26 C ? ? ? ? 5.1350 -1.7771 bmse000299 1 C27 C ? ? ? ? 11.2593 -0.2396 bmse000299 1 C28 C ? ? ? ? 6.9350 -2.7979 bmse000299 1 C29 C ? ? ? ? 10.3991 -1.7429 bmse000299 1 C30 C ? ? ? ? 9.5273 -0.2463 bmse000299 1 C31 C ? ? ? ? 11.2632 -1.2396 bmse000299 1 C32 C ? ? ? ? 10.3914 0.2571 bmse000299 1 H33 H ? ? ? ? 16.1256 -0.0308 bmse000299 1 H34 H ? ? ? ? 15.5735 3.8971 bmse000299 1 H35 H ? ? ? ? 12.9938 -0.8529 bmse000299 1 H36 H ? ? ? ? 8.6694 -2.3696 bmse000299 1 H37 H ? ? ? ? 2.5369 -3.8971 bmse000299 1 H38 H ? ? ? ? 2.0000 -2.9671 bmse000299 1 H39 H ? ? ? ? 4.2690 -3.8971 bmse000299 1 H40 H ? ? ? ? 13.8579 -0.3496 bmse000299 1 H41 H ? ? ? ? 13.6373 1.8522 bmse000299 1 H42 H ? ? ? ? 13.2414 1.1604 bmse000299 1 H43 H ? ? ? ? 14.9300 1.1920 bmse000299 1 H44 H ? ? ? ? 15.3259 1.8838 bmse000299 1 H45 H ? ? ? ? 7.3988 -0.7795 bmse000299 1 H46 H ? ? ? ? 8.1958 -0.7764 bmse000299 1 H47 H ? ? ? ? 7.4708 -3.1100 bmse000299 1 H48 H ? ? ? ? 10.4015 -2.3629 bmse000299 1 H49 H ? ? ? ? 8.9892 0.0617 bmse000299 1 H50 H ? ? ? ? 10.3890 0.8771 bmse000299 1 H51 H ? ? ? ? 11.8013 -1.5475 bmse000299 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 BMRB bmse000299 1 O2 O2 BMRB bmse000299 1 O3 O3 BMRB bmse000299 1 O4 O4 BMRB bmse000299 1 O5 O5 BMRB bmse000299 1 O6 O6 BMRB bmse000299 1 N7 N7 BMRB bmse000299 1 N8 N8 BMRB bmse000299 1 N9 N9 BMRB bmse000299 1 N10 N10 BMRB bmse000299 1 N11 N11 BMRB bmse000299 1 N12 N12 BMRB bmse000299 1 N13 N13 BMRB bmse000299 1 C14 C14 BMRB bmse000299 1 C15 C15 BMRB bmse000299 1 C16 C16 BMRB bmse000299 1 C17 C17 BMRB bmse000299 1 C18 C18 BMRB bmse000299 1 C19 C19 BMRB bmse000299 1 C20 C20 BMRB bmse000299 1 C21 C21 BMRB bmse000299 1 C22 C22 BMRB bmse000299 1 C23 C23 BMRB bmse000299 1 C24 C24 BMRB bmse000299 1 C25 C25 BMRB bmse000299 1 C26 C26 BMRB bmse000299 1 C27 C27 BMRB bmse000299 1 C28 C28 BMRB bmse000299 1 C29 C29 BMRB bmse000299 1 C30 C30 BMRB bmse000299 1 C31 C31 BMRB bmse000299 1 C32 C32 BMRB bmse000299 1 H33 H33 BMRB bmse000299 1 H34 H34 BMRB bmse000299 1 H35 H35 BMRB bmse000299 1 H36 H36 BMRB bmse000299 1 H37 H37 BMRB bmse000299 1 H38 H38 BMRB bmse000299 1 H39 H39 BMRB bmse000299 1 H40 H40 BMRB bmse000299 1 H41 H41 BMRB bmse000299 1 H42 H42 BMRB bmse000299 1 H43 H43 BMRB bmse000299 1 H44 H44 BMRB bmse000299 1 H45 H45 BMRB bmse000299 1 H46 H46 BMRB bmse000299 1 H47 H47 BMRB bmse000299 1 H48 H48 BMRB bmse000299 1 H49 H49 BMRB bmse000299 1 H50 H50 BMRB bmse000299 1 H51 H51 BMRB bmse000299 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 O1 C18 ? bmse000299 1 2 covalent SING O1 H33 ? bmse000299 1 3 covalent SING O2 C19 ? bmse000299 1 4 covalent SING O2 H34 ? bmse000299 1 5 covalent DOUB O3 C18 ? bmse000299 1 6 covalent DOUB O4 C19 ? bmse000299 1 7 covalent DOUB O5 C20 ? bmse000299 1 8 covalent DOUB O6 C22 ? bmse000299 1 9 covalent SING N7 C14 ? bmse000299 1 10 covalent SING N7 C20 ? bmse000299 1 11 covalent SING N7 H35 ? bmse000299 1 12 covalent SING N8 C17 ? bmse000299 1 13 covalent SING N8 C25 ? bmse000299 1 14 covalent SING N8 H36 ? bmse000299 1 15 covalent SING N9 C21 ? bmse000299 1 16 covalent SING N9 H37 ? bmse000299 1 17 covalent SING N9 H38 ? bmse000299 1 18 covalent SING N10 C21 ? bmse000299 1 19 covalent SING N10 C23 ? bmse000299 1 20 covalent SING N10 H39 ? bmse000299 1 21 covalent DOUB N11 C21 ? bmse000299 1 22 covalent SING N11 C22 ? bmse000299 1 23 covalent SING N12 C24 ? bmse000299 1 24 covalent DOUB N12 C26 ? bmse000299 1 25 covalent DOUB N13 C23 ? bmse000299 1 26 covalent SING N13 C28 ? bmse000299 1 27 covalent SING C14 C15 ? bmse000299 1 28 covalent SING C14 C18 ? bmse000299 1 29 covalent SING C14 H40 ? bmse000299 1 30 covalent SING C15 C16 ? bmse000299 1 31 covalent SING C15 H41 ? bmse000299 1 32 covalent SING C15 H42 ? bmse000299 1 33 covalent SING C16 C19 ? bmse000299 1 34 covalent SING C16 H43 ? bmse000299 1 35 covalent SING C16 H44 ? bmse000299 1 36 covalent SING C17 C24 ? bmse000299 1 37 covalent SING C17 H45 ? bmse000299 1 38 covalent SING C17 H46 ? bmse000299 1 39 covalent SING C20 C27 ? bmse000299 1 40 covalent SING C22 C26 ? bmse000299 1 41 covalent SING C23 C26 ? bmse000299 1 42 covalent DOUB C24 C28 ? bmse000299 1 43 covalent DOUB C25 C29 ? bmse000299 1 44 covalent SING C25 C30 ? bmse000299 1 45 covalent DOUB C27 C31 ? bmse000299 1 46 covalent SING C27 C32 ? bmse000299 1 47 covalent SING C28 H47 ? bmse000299 1 48 covalent SING C29 C31 ? bmse000299 1 49 covalent SING C29 H48 ? bmse000299 1 50 covalent DOUB C30 C32 ? bmse000299 1 51 covalent SING C30 H49 ? bmse000299 1 52 covalent SING C31 H51 ? bmse000299 1 53 covalent SING C32 H50 ? bmse000299 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 85165103 sid ? Folate ? "matching entry" ? bmse000299 1 no PubChem 148901 sid ? Folate ? "matching entry" ? bmse000299 1 no PubChem 3787 sid ? Folate ? "matching entry" ? bmse000299 1 no PubChem 6037 cid ? Folate ? "matching entry" ? bmse000299 1 no KEGG C00504 "compound ID" ? Folate ? "matching entry" ? bmse000299 1 no ChemIDplus 000059303 ? ? Folate ? "matching entry" ? bmse000299 1 no "CAS Registry" 33609-88-0 "registry number" ? Folate ? "matching entry" ? bmse000299 1 no "CAS Registry" 59-30-3 "registry number" ? Folate ? "matching entry" ? bmse000299 1 no "CAS Registry" 6484-89-5 "registry number" ? Folate ? "matching entry" ? bmse000299 1 no "CAS Registry" 36653-55-1 "registry number" ? Folate ? "matching entry" ? bmse000299 1 no EINECS 200-419-0 ? ? Folate ? "matching entry" ? bmse000299 1 no CCRIS 666 ? ? Folate ? "matching entry" ? bmse000299 1 no HSDB 2002 ? ? Folate ? "matching entry" ? bmse000299 1 no PDB FA "Chemical Component" ? Folate ? "matching entry" ? bmse000299 1 no PDB FOL "Chemical Component" ? Folate ? "matching entry" ? bmse000299 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 bmse000299 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000299 _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 Folate "natural abundance" 1 $Folate ? Solute 100 ? ? mM ? Sigma Folate F7876 bmse000299 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000299 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000299 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000299 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000299 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 bmse000299 _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 bmse000299 1 temperature 298 ? K bmse000299 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000299 _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" ? ? bmse000299 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000299 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000299 _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" ? ? bmse000299 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000299 2 Processing bmse000299 2 "Data analysis" bmse000299 2 "Peak picking" bmse000299 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000299 _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" ? ? bmse000299 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000299 3 "Peak picking" bmse000299 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000299 _Software.ID 4 _Software.Name Mestrec _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Mestrelab Research" ? ? bmse000299 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000299 4 processing bmse000299 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000299 _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 bmse000299 _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 ? ? bmse000299 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000299 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000299 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000299 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000299 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000299 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000299 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/Folate/nmr/bmse000299/1H/* "Time-domain (raw spectral data)" ? bmse000299 1 1 standards/Folate/nmr/bmse000299/peak_lists/1H.list "Peak lists" ? bmse000299 1 1 standards/Folate/nmr/bmse000299/spectra_png/1H.png "Spectral image" ? bmse000299 1 2 standards/Folate/nmr/bmse000299/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000299 1 2 standards/Folate/nmr/bmse000299/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000299 1 2 standards/Folate/nmr/bmse000299/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000299 1 3 standards/Folate/nmr/bmse000299/13C/* "Time-domain (raw spectral data)" ? bmse000299 1 3 standards/Folate/nmr/bmse000299/peak_lists/13C.list "Peak lists" ? bmse000299 1 3 standards/Folate/nmr/bmse000299/spectra_png/13C.png "Spectral image" ? bmse000299 1 4 standards/Folate/nmr/bmse000299/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000299 1 4 standards/Folate/nmr/bmse000299/peak_lists/DEPT_90.list "Peak lists" ? bmse000299 1 4 standards/Folate/nmr/bmse000299/spectra_png/DEPT_90.png "Spectral image" ? bmse000299 1 5 standards/Folate/nmr/bmse000299/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000299 1 5 standards/Folate/nmr/bmse000299/peak_lists/DEPT_135.list "Peak lists" ? bmse000299 1 5 standards/Folate/nmr/bmse000299/spectra_png/DEPT_135.png "Spectral image" ? bmse000299 1 6 standards/Folate/nmr/bmse000299/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000299 1 6 standards/Folate/nmr/bmse000299/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000299 1 6 standards/Folate/nmr/bmse000299/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000299 1 7 standards/Folate/nmr/bmse000299/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000299 1 7 standards/Folate/nmr/bmse000299/peak_lists/1H_13C_HMBC.list "Peak lists" ? bmse000299 1 7 standards/Folate/nmr/bmse000299/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000299 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 bmse000299 _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 ? ? ? bmse000299 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000299 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 bmse000299 _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.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _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" 1 $sample_1 bmse000299 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000299 1 3 "1D 13C" 1 $sample_1 bmse000299 1 4 "1D DEPT90" 1 $sample_1 bmse000299 1 5 "1D DEPT135" 1 $sample_1 bmse000299 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000299 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000299 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_4 ? ? bmse000299 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 C14 C 13 58.65 0.01 ? 1 ? ? ? C14 ? bmse000299 1 2 1 1 1 C15 C 13 31.09 0.01 ? 1 ? ? ? C15 ? bmse000299 1 3 1 1 1 C16 C 13 37.09 0.01 ? 1 ? ? ? C16 ? bmse000299 1 4 1 1 1 C17 C 13 47.45 0.01 ? 1 ? ? ? C17 ? bmse000299 1 5 1 1 1 C18 C 13 182.19 0.01 ? 1 ? ? ? C18 ? bmse000299 1 6 1 1 1 C19 C 13 185.20 0.01 ? 1 ? ? ? C19 ? bmse000299 1 7 1 1 1 C20 C 13 171.67 0.01 ? 1 ? ? ? C20 ? bmse000299 1 8 1 1 1 C23 C 13 154.98 0.01 ? 1 ? ? ? C23 ? bmse000299 1 9 1 1 1 C24 C 13 150.41 0.01 ? 1 ? ? ? C24 ? bmse000299 1 10 1 1 1 C25 C 13 123.10 0.01 ? 1 ? ? ? C25 ? bmse000299 1 11 1 1 1 C27 C 13 152.47 0.01 ? 1 ? ? ? C27 ? bmse000299 1 12 1 1 1 C28 C 13 150.97 0.01 ? 1 ? ? ? C28 ? bmse000299 1 13 1 1 1 C29 C 13 113.93 0.01 ? 1 ? ? ? C29 ? bmse000299 1 14 1 1 1 C30 C 13 113.93 0.01 ? 1 ? ? ? C30 ? bmse000299 1 15 1 1 1 C31 C 13 131.32 0.01 ? 1 ? ? ? C31 ? bmse000299 1 16 1 1 1 C32 C 13 131.32 0.01 ? 1 ? ? ? C32 ? bmse000299 1 17 1 1 1 H40 H 1 4.274 0.005 ? 1 ? ? ? H40 ? bmse000299 1 18 1 1 1 H41 H 1 2.15 0.01 ? 2 ? ? ? H41 ? bmse000299 1 19 1 1 1 H42 H 1 2.05 0.01 ? 2 ? ? ? H42 ? bmse000299 1 20 1 1 1 H43 H 1 2.32 0.01 ? 1 ? ? ? H43 ? bmse000299 1 21 1 1 1 H44 H 1 2.32 0.01 ? 1 ? ? ? H44 ? bmse000299 1 22 1 1 1 H45 H 1 3.940 0.005 ? 1 ? ? ? H45 ? bmse000299 1 23 1 1 1 H46 H 1 3.940 0.005 ? 1 ? ? ? H46 ? bmse000299 1 24 1 1 1 H47 H 1 8.372 0.005 ? 1 ? ? ? H47 ? bmse000299 1 25 1 1 1 H48 H 1 6.167 0.005 ? 3 ? ? ? H48 ? bmse000299 1 26 1 1 1 H49 H 1 6.167 0.005 ? 3 ? ? ? H49 ? bmse000299 1 27 1 1 1 H50 H 1 7.368 0.005 ? 3 ? ? ? H50 ? bmse000299 1 28 1 1 1 H51 H 1 7.368 0.005 ? 3 ? ? ? H51 ? bmse000299 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 bmse000299 _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 ? ? bmse000299 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 ? ? bmse000299 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000299 1 2 ? ? bmse000299 1 3 ? ? bmse000299 1 4 ? ? bmse000299 1 5 ? ? bmse000299 1 6 ? ? bmse000299 1 7 ? ? bmse000299 1 8 ? ? bmse000299 1 9 ? ? bmse000299 1 10 ? ? bmse000299 1 11 ? ? bmse000299 1 12 ? ? bmse000299 1 13 ? ? bmse000299 1 14 ? ? bmse000299 1 15 ? ? bmse000299 1 16 ? ? bmse000299 1 17 ? ? bmse000299 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 12.50 ? Height bmse000299 1 2 11.49 ? Height bmse000299 1 3 12.38 ? Height bmse000299 1 4 9.28 ? Height bmse000299 1 5 9.33 ? Height bmse000299 1 6 4.62 ? Height bmse000299 1 7 5.59 ? Height bmse000299 1 8 5.82 ? Height bmse000299 1 9 4.76 ? Height bmse000299 1 10 8.89 ? Height bmse000299 1 11 10.37 ? Height bmse000299 1 12 7.90 ? Height bmse000299 1 13 3.46 ? Height bmse000299 1 14 3.82 ? Height bmse000299 1 15 3.17 ? Height bmse000299 1 16 3.71 ? Height bmse000299 1 17 2.94 ? Height bmse000299 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 8.3716 ? ? ? ? bmse000299 1 2 1 7.3780 ? ? ? ? bmse000299 1 3 1 7.3575 ? ? ? ? bmse000299 1 4 1 6.1770 ? ? ? ? bmse000299 1 5 1 6.1571 ? ? ? ? bmse000299 1 6 1 4.2909 ? ? ? ? bmse000299 1 7 1 4.2788 ? ? ? ? bmse000299 1 8 1 4.2709 ? ? ? ? bmse000299 1 9 1 4.2584 ? ? ? ? bmse000299 1 10 1 3.9408 ? ? ? ? bmse000299 1 11 1 2.3359 ? ? ? ? bmse000299 1 12 1 2.3163 ? ? ? ? bmse000299 1 13 1 2.1691 ? ? ? ? bmse000299 1 14 1 2.1493 ? ? ? ? bmse000299 1 15 1 2.0711 ? ? ? ? bmse000299 1 16 1 2.0542 ? ? ? ? bmse000299 1 17 1 2.0352 ? ? ? ? bmse000299 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 bmse000299 _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 ? ? bmse000299 2 2 H 1 "Full H" ? 3345.04097675197 ? ? bmse000299 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 ? ? bmse000299 2 3 $software_3 ? ? bmse000299 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000299 2 2 ? ? bmse000299 2 3 ? ? bmse000299 2 4 ? ? bmse000299 2 5 ? ? bmse000299 2 6 ? ? bmse000299 2 7 ? ? bmse000299 2 8 ? ? bmse000299 2 9 ? ? bmse000299 2 10 ? ? bmse000299 2 11 ? ? bmse000299 2 12 ? ? bmse000299 2 13 ? ? bmse000299 2 14 ? ? bmse000299 2 15 ? ? bmse000299 2 16 ? ? bmse000299 2 17 ? ? bmse000299 2 18 ? ? bmse000299 2 19 ? ? bmse000299 2 20 ? ? bmse000299 2 21 ? ? bmse000299 2 22 ? ? bmse000299 2 23 ? ? bmse000299 2 24 ? ? bmse000299 2 25 ? ? bmse000299 2 26 ? ? bmse000299 2 27 ? ? bmse000299 2 28 ? ? bmse000299 2 29 ? ? bmse000299 2 30 ? ? bmse000299 2 31 ? ? bmse000299 2 32 ? ? bmse000299 2 33 ? ? bmse000299 2 34 ? ? bmse000299 2 35 ? ? bmse000299 2 36 ? ? bmse000299 2 37 ? ? bmse000299 2 38 ? ? bmse000299 2 39 ? ? bmse000299 2 40 ? ? bmse000299 2 41 ? ? bmse000299 2 42 ? ? bmse000299 2 43 ? ? bmse000299 2 44 ? ? bmse000299 2 45 ? ? bmse000299 2 46 ? ? bmse000299 2 47 ? ? bmse000299 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 1.589834e+07 ? Height bmse000299 2 1 1.073859e+08 ? Volume bmse000299 2 2 3.884027e+06 ? Height bmse000299 2 2 4.338970e+07 ? Volume bmse000299 2 3 1.109000e+07 ? Height bmse000299 2 3 1.352562e+08 ? Volume bmse000299 2 4 4.046552e+06 ? Height bmse000299 2 4 4.040742e+07 ? Volume bmse000299 2 5 1.130766e+07 ? Height bmse000299 2 5 1.317695e+08 ? Volume bmse000299 2 6 8.015418e+06 ? Height bmse000299 2 6 1.092467e+08 ? Volume bmse000299 2 7 4.105609e+06 ? Height bmse000299 2 7 6.019070e+07 ? Volume bmse000299 2 8 7.764384e+06 ? Height bmse000299 2 8 1.064376e+08 ? Volume bmse000299 2 9 3.886019e+06 ? Height bmse000299 2 9 5.398867e+07 ? Volume bmse000299 2 10 1.989521e+06 ? Height bmse000299 2 10 2.617342e+07 ? Volume bmse000299 2 11 4.474944e+06 ? Height bmse000299 2 11 9.200436e+07 ? Volume bmse000299 2 12 1.980960e+08 ? Height bmse000299 2 12 9.925258e+08 ? Volume bmse000299 2 13 5.972446e+05 ? Height bmse000299 2 13 5.835061e+05 ? Volume bmse000299 2 14 1.578454e+06 ? Height bmse000299 2 14 4.657610e+06 ? Volume bmse000299 2 15 7.121252e+05 ? Height bmse000299 2 15 1.325373e+06 ? Volume bmse000299 2 16 6.467748e+05 ? Height bmse000299 2 16 6.306128e+05 ? Volume bmse000299 2 17 3.991848e+06 ? Height bmse000299 2 17 5.714978e+07 ? Volume bmse000299 2 18 3.740814e+06 ? Height bmse000299 2 18 5.704340e+07 ? Volume bmse000299 2 19 2.428604e+06 ? Height bmse000299 2 19 3.728430e+07 ? Volume bmse000299 2 20 1.394484e+06 ? Height bmse000299 2 20 3.316931e+07 ? Volume bmse000299 2 21 6.183344e+06 ? Height bmse000299 2 21 8.624754e+07 ? Volume bmse000299 2 22 2.650852e+06 ? Height bmse000299 2 22 2.786758e+07 ? Volume bmse000299 2 23 1.084206e+07 ? Height bmse000299 2 23 1.384065e+08 ? Volume bmse000299 2 24 3.228478e+06 ? Height bmse000299 2 24 5.684828e+07 ? Volume bmse000299 2 25 2.807392e+06 ? Height bmse000299 2 25 4.507864e+07 ? Volume bmse000299 2 26 1.825920e+06 ? Height bmse000299 2 26 2.174793e+07 ? Volume bmse000299 2 27 7.705308e+06 ? Height bmse000299 2 27 1.396172e+08 ? Volume bmse000299 2 28 1.981406e+06 ? Height bmse000299 2 28 5.693896e+07 ? Volume bmse000299 2 29 6.323301e+05 ? Height bmse000299 2 29 1.213630e+06 ? Volume bmse000299 2 30 2.111490e+06 ? Height bmse000299 2 30 4.013366e+07 ? Volume bmse000299 2 31 1.012854e+06 ? Height bmse000299 2 31 3.783309e+07 ? Volume bmse000299 2 32 1.751459e+06 ? Height bmse000299 2 32 4.461032e+07 ? Volume bmse000299 2 33 7.770193e+05 ? Height bmse000299 2 33 2.802629e+06 ? Volume bmse000299 2 34 2.238580e+06 ? Height bmse000299 2 34 4.087994e+07 ? Volume bmse000299 2 35 1.497639e+06 ? Height bmse000299 2 35 2.978155e+07 ? Volume bmse000299 2 36 1.870520e+06 ? Height bmse000299 2 36 4.040584e+07 ? Volume bmse000299 2 37 9.848076e+05 ? Height bmse000299 2 37 7.964673e+06 ? Volume bmse000299 2 38 1.753876e+06 ? Height bmse000299 2 38 2.233522e+07 ? Volume bmse000299 2 39 1.485732e+06 ? Height bmse000299 2 39 2.395805e+07 ? Volume bmse000299 2 40 1.008694e+06 ? Height bmse000299 2 40 1.852270e+07 ? Volume bmse000299 2 41 1.171118e+06 ? Height bmse000299 2 41 1.423969e+07 ? Volume bmse000299 2 42 1.990024e+06 ? Height bmse000299 2 42 2.632647e+07 ? Volume bmse000299 2 43 1.086921e+06 ? Height bmse000299 2 43 1.634799e+07 ? Volume bmse000299 2 44 1.844606e+06 ? Height bmse000299 2 44 4.503923e+07 ? Volume bmse000299 2 45 1.597407e+06 ? Height bmse000299 2 45 2.775152e+07 ? Volume bmse000299 2 46 8.358791e+05 ? Height bmse000299 2 46 1.574158e+07 ? Volume bmse000299 2 47 6.693451e+05 ? Height bmse000299 2 47 1.256394e+06 ? Volume bmse000299 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 8.386 ? ? 2.302 ? bmse000299 2 1 2 8.384 ? ? 3.262 ? bmse000299 2 2 1 7.381 ? ? 2.178 ? bmse000299 2 2 2 7.389 ? ? 4.455 ? bmse000299 2 3 1 6.182 ? ? 2.357 ? bmse000299 2 3 2 7.389 ? ? 4.119 ? bmse000299 2 4 1 7.380 ? ? 2.213 ? bmse000299 2 4 2 7.372 ? ? 3.901 ? bmse000299 2 5 1 6.182 ? ? 2.363 ? bmse000299 2 5 2 7.371 ? ? 3.886 ? bmse000299 2 6 1 7.381 ? ? 2.183 ? bmse000299 2 6 2 6.191 ? ? 5.101 ? bmse000299 2 7 1 6.183 ? ? 2.297 ? bmse000299 2 7 2 6.190 ? ? 4.979 ? bmse000299 2 8 1 7.381 ? ? 2.193 ? bmse000299 2 8 2 6.176 ? ? 5.150 ? bmse000299 2 9 1 6.181 ? ? 2.280 ? bmse000299 2 9 2 6.176 ? ? 5.320 ? bmse000299 2 10 1 4.827 ? ? 2.163 ? bmse000299 2 10 2 4.863 ? ? 3.777 ? bmse000299 2 11 1 4.829 ? ? 2.236 ? bmse000299 2 11 2 4.852 ? ? 2.894 ? bmse000299 2 12 1 4.833 ? ? 2.255 ? bmse000299 2 12 2 4.831 ? ? 2.655 ? bmse000299 2 13 1 4.992 ? ? 3.010 ? bmse000299 2 13 2 4.824 ? ? 2.055 ? bmse000299 2 14 1 4.932 ? ? 1.926 ? bmse000299 2 14 2 4.825 ? ? 2.684 ? bmse000299 2 15 1 1.581 ? ? 4.602 ? bmse000299 2 15 2 4.818 ? ? 1.758 ? bmse000299 2 16 1 4.872 ? ? 2.549 ? bmse000299 2 16 2 4.809 ? ? 2.123 ? bmse000299 2 17 1 4.284 ? ? 2.181 ? bmse000299 2 17 2 4.284 ? ? 6.283 ? bmse000299 2 18 1 2.343 ? ? 2.489 ? bmse000299 2 18 2 4.285 ? ? 5.080 ? bmse000299 2 19 1 2.061 ? ? 2.716 ? bmse000299 2 19 2 4.283 ? ? 4.861 ? bmse000299 2 20 1 2.154 ? ? 3.299 ? bmse000299 2 20 2 4.281 ? ? 6.099 ? bmse000299 2 21 1 3.957 ? ? 2.357 ? bmse000299 2 21 2 3.956 ? ? 5.007 ? bmse000299 2 22 1 4.284 ? ? 2.193 ? bmse000299 2 22 2 2.343 ? ? 4.053 ? bmse000299 2 23 1 2.343 ? ? 2.508 ? bmse000299 2 23 2 2.343 ? ? 3.962 ? bmse000299 2 24 1 2.162 ? ? 2.923 ? bmse000299 2 24 2 2.342 ? ? 3.929 ? bmse000299 2 25 1 2.064 ? ? 2.856 ? bmse000299 2 25 2 2.342 ? ? 3.796 ? bmse000299 2 26 1 4.284 ? ? 2.155 ? bmse000299 2 26 2 2.328 ? ? 4.800 ? bmse000299 2 27 1 2.339 ? ? 2.602 ? bmse000299 2 27 2 2.328 ? ? 5.208 ? bmse000299 2 28 1 2.063 ? ? 2.756 ? bmse000299 2 28 2 2.329 ? ? 9.301 ? bmse000299 2 29 1 4.284 ? ? 2.194 ? bmse000299 2 29 2 2.177 ? ? 4.622 ? bmse000299 2 30 1 2.337 ? ? 2.556 ? bmse000299 2 30 2 2.173 ? ? 6.084 ? bmse000299 2 31 1 2.155 ? ? 3.297 ? bmse000299 2 31 2 2.174 ? ? 6.542 ? bmse000299 2 32 1 2.060 ? ? 2.579 ? bmse000299 2 32 2 2.173 ? ? 7.721 ? bmse000299 2 33 1 4.284 ? ? 2.165 ? bmse000299 2 33 2 2.156 ? ? 5.619 ? bmse000299 2 34 1 2.336 ? ? 2.549 ? bmse000299 2 34 2 2.158 ? ? 5.371 ? bmse000299 2 35 1 2.157 ? ? 3.063 ? bmse000299 2 35 2 2.154 ? ? 4.529 ? bmse000299 2 36 1 2.061 ? ? 2.703 ? bmse000299 2 36 2 2.158 ? ? 5.430 ? bmse000299 2 37 1 4.284 ? ? 2.171 ? bmse000299 2 37 2 2.078 ? ? 4.744 ? bmse000299 2 38 1 2.345 ? ? 2.437 ? bmse000299 2 38 2 2.077 ? ? 4.192 ? bmse000299 2 39 1 2.162 ? ? 2.849 ? bmse000299 2 39 2 2.077 ? ? 4.246 ? bmse000299 2 40 1 2.066 ? ? 3.024 ? bmse000299 2 40 2 2.079 ? ? 3.906 ? bmse000299 2 41 1 4.284 ? ? 2.178 ? bmse000299 2 41 2 2.061 ? ? 4.972 ? bmse000299 2 42 1 2.346 ? ? 2.416 ? bmse000299 2 42 2 2.061 ? ? 4.552 ? bmse000299 2 43 1 2.066 ? ? 3.261 ? bmse000299 2 43 2 2.062 ? ? 3.520 ? bmse000299 2 44 1 2.163 ? ? 2.698 ? bmse000299 2 44 2 2.058 ? ? 6.385 ? bmse000299 2 45 1 2.346 ? ? 2.388 ? bmse000299 2 45 2 2.046 ? ? 5.386 ? bmse000299 2 46 1 2.067 ? ? 3.374 ? bmse000299 2 46 2 2.043 ? ? 3.894 ? bmse000299 2 47 1 2.061 ? ? 2.964 ? bmse000299 2 47 2 2.023 ? ? 3.404 ? bmse000299 2 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 bmse000299 _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 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" ? 25062.656641604 ? ? bmse000299 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 2 $software_2 ? ? bmse000299 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000299 3 2 ? ? bmse000299 3 3 ? ? bmse000299 3 4 ? ? bmse000299 3 5 ? ? bmse000299 3 6 ? ? bmse000299 3 7 ? ? bmse000299 3 8 ? ? bmse000299 3 9 ? ? bmse000299 3 10 ? ? bmse000299 3 11 ? ? bmse000299 3 12 ? ? bmse000299 3 13 ? ? bmse000299 3 14 ? ? bmse000299 3 15 ? ? bmse000299 3 16 ? ? bmse000299 3 17 ? ? bmse000299 3 18 ? ? bmse000299 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 10.02 ? Height bmse000299 3 2 8.33 ? Height bmse000299 3 3 6.23 ? Height bmse000299 3 4 1.10 ? Height bmse000299 3 5 3.58 ? Height bmse000299 3 6 1.20 ? Height bmse000299 3 7 5.63 ? Height bmse000299 3 8 2.57 ? Height bmse000299 3 9 4.37 ? Height bmse000299 3 10 1.03 ? Height bmse000299 3 11 7.38 ? Height bmse000299 3 12 4.84 ? Height bmse000299 3 13 5.17 ? Height bmse000299 3 14 6.41 ? Height bmse000299 3 15 8.76 ? Height bmse000299 3 16 2.98 ? Height bmse000299 3 17 12.50 ? Height bmse000299 3 18 7.87 ? Height bmse000299 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.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 185.1947 ? ? ? ? bmse000299 3 2 1 182.1813 ? ? ? ? bmse000299 3 3 1 171.6618 ? ? ? ? bmse000299 3 4 1 167.4706 ? ? ? ? bmse000299 3 5 1 156.8561 ? ? ? ? bmse000299 3 6 1 154.9662 ? ? ? ? bmse000299 3 7 1 152.4534 ? ? ? ? bmse000299 3 8 1 150.9644 ? ? ? ? bmse000299 3 9 1 150.4027 ? ? ? ? bmse000299 3 10 1 131.6987 ? ? ? ? bmse000299 3 11 1 131.3015 ? ? ? ? bmse000299 3 12 1 129.0129 ? ? ? ? bmse000299 3 13 1 123.0856 ? ? ? ? bmse000299 3 14 1 113.9108 ? ? ? ? bmse000299 3 15 1 58.6333 ? ? ? ? bmse000299 3 16 1 47.4239 ? ? ? ? bmse000299 3 17 1 37.0651 ? ? ? ? bmse000299 3 18 1 31.1742 ? ? ? ? bmse000299 3 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 bmse000299 _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 ? ? bmse000299 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 ? ? bmse000299 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000299 4 2 ? ? bmse000299 4 3 ? ? bmse000299 4 4 ? ? bmse000299 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 2.83 ? Height bmse000299 4 2 11.87 ? Height bmse000299 4 3 8.56 ? Height bmse000299 4 4 11.86 ? Height bmse000299 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 1 150.9698 ? ? ? ? bmse000299 4 2 1 131.3048 ? ? ? ? bmse000299 4 3 1 113.9224 ? ? ? ? bmse000299 4 4 1 58.6344 ? ? ? ? bmse000299 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 bmse000299 _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 ? ? bmse000299 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 ? ? bmse000299 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000299 5 2 ? ? bmse000299 5 3 ? ? bmse000299 5 4 ? ? bmse000299 5 5 ? ? bmse000299 5 6 ? ? bmse000299 5 7 ? ? bmse000299 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 2.05 ? Height bmse000299 5 2 8.50 ? Height bmse000299 5 3 6.32 ? Height bmse000299 5 4 8.42 ? Height bmse000299 5 5 -3.37 ? Height bmse000299 5 6 -6.96 ? Height bmse000299 5 7 -6.20 ? Height bmse000299 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 1 150.9489 ? positive ? ? ? ? bmse000299 5 2 1 131.3053 ? positive ? ? ? ? bmse000299 5 3 1 113.9082 ? positive ? ? ? ? bmse000299 5 4 1 58.6327 ? positive ? ? ? ? bmse000299 5 5 1 47.4240 ? negative ? ? ? ? bmse000299 5 6 1 37.0661 ? negative ? ? ? ? bmse000299 5 7 1 31.1789 ? negative ? ? ? ? bmse000299 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 bmse000299 _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 ? ? bmse000299 6 2 C 13 "Full C" ? 15497.8690430066 ? ? bmse000299 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 ? ? bmse000299 6 3 $software_3 ? ? bmse000299 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000299 6 2 ? ? bmse000299 6 3 ? ? bmse000299 6 4 ? ? bmse000299 6 5 ? ? bmse000299 6 6 ? ? bmse000299 6 7 ? ? bmse000299 6 8 ? ? bmse000299 6 9 ? ? bmse000299 6 10 ? ? bmse000299 6 11 ? ? bmse000299 6 12 ? ? bmse000299 6 13 ? ? bmse000299 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 1.460550e+08 ? Height bmse000299 6 1 1.424342e+09 ? Volume bmse000299 6 2 3.357881e+08 ? Height bmse000299 6 2 4.152643e+09 ? Volume bmse000299 6 3 3.446030e+08 ? Height bmse000299 6 3 4.321044e+09 ? Volume bmse000299 6 4 3.516320e+08 ? Height bmse000299 6 4 6.677353e+09 ? Volume bmse000299 6 5 3.654943e+08 ? Height bmse000299 6 5 6.142416e+09 ? Volume bmse000299 6 6 2.625487e+08 ? Height bmse000299 6 6 4.344296e+09 ? Volume bmse000299 6 7 1.737696e+08 ? Height bmse000299 6 7 2.215550e+09 ? Volume bmse000299 6 8 2.093141e+08 ? Height bmse000299 6 8 2.281334e+09 ? Volume bmse000299 6 9 1.452039e+08 ? Height bmse000299 6 9 2.728123e+09 ? Volume bmse000299 6 10 5.756666e+07 ? Height bmse000299 6 10 1.004440e+09 ? Volume bmse000299 6 11 6.516419e+07 ? Height bmse000299 6 11 1.040975e+09 ? Volume bmse000299 6 12 5.202719e+07 ? Height bmse000299 6 12 7.483696e+08 ? Volume bmse000299 6 13 6.043097e+07 ? Height bmse000299 6 13 9.458086e+08 ? Volume bmse000299 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 1 150.950 ? ? 2.453 ? bmse000299 6 1 2 8.380 ? ? 3.738 ? bmse000299 6 2 1 131.311 ? ? 2.312 ? bmse000299 6 2 2 7.386 ? ? 4.535 ? bmse000299 6 3 1 131.309 ? ? 2.325 ? bmse000299 6 3 2 7.371 ? ? 4.755 ? bmse000299 6 4 1 113.921 ? ? 2.200 ? bmse000299 6 4 2 6.183 ? ? 11.608 ? bmse000299 6 5 1 113.919 ? ? 2.218 ? bmse000299 6 5 2 6.174 ? ? 7.119 ? bmse000299 6 6 1 58.648 ? ? 2.389 ? bmse000299 6 6 2 4.290 ? ? 11.054 ? bmse000299 6 7 1 47.441 ? ? 2.162 ? bmse000299 6 7 2 3.954 ? ? 5.979 ? bmse000299 6 8 1 37.082 ? ? 2.234 ? bmse000299 6 8 2 2.342 ? ? 4.216 ? bmse000299 6 9 1 37.096 ? ? 2.228 ? bmse000299 6 9 2 2.327 ? ? 6.934 ? bmse000299 6 10 1 31.180 ? ? 2.299 ? bmse000299 6 10 2 2.177 ? ? 5.822 ? bmse000299 6 11 1 31.188 ? ? 2.231 ? bmse000299 6 11 2 2.159 ? ? 5.777 ? bmse000299 6 12 1 31.207 ? ? 2.374 ? bmse000299 6 12 2 2.076 ? ? 5.162 ? bmse000299 6 13 1 31.198 ? ? 2.240 ? bmse000299 6 13 2 2.061 ? ? 5.318 ? bmse000299 6 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000299 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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" ? 5000 ? ? bmse000299 1 2 C 13 "Full C" ? 22624.4343891403 ? ? bmse000299 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 ? ? bmse000299 1 3 $software_3 ? ? bmse000299 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000299 1 2 ? ? bmse000299 1 3 ? ? bmse000299 1 4 ? ? bmse000299 1 5 ? ? bmse000299 1 6 ? ? bmse000299 1 7 ? ? bmse000299 1 8 ? ? bmse000299 1 9 ? ? bmse000299 1 10 ? ? bmse000299 1 11 ? ? bmse000299 1 12 ? ? bmse000299 1 13 ? ? bmse000299 1 14 ? ? bmse000299 1 15 ? ? bmse000299 1 16 ? ? bmse000299 1 17 ? ? bmse000299 1 18 ? ? bmse000299 1 19 ? ? bmse000299 1 20 ? ? bmse000299 1 21 ? ? bmse000299 1 22 ? ? bmse000299 1 23 ? ? bmse000299 1 24 ? ? bmse000299 1 25 ? ? bmse000299 1 26 ? ? bmse000299 1 27 ? ? bmse000299 1 28 ? ? bmse000299 1 29 ? ? bmse000299 1 30 ? ? bmse000299 1 31 ? ? bmse000299 1 32 ? ? bmse000299 1 33 ? ? bmse000299 1 34 ? ? bmse000299 1 35 ? ? bmse000299 1 36 ? ? bmse000299 1 37 ? ? bmse000299 1 38 ? ? bmse000299 1 39 ? ? bmse000299 1 40 ? ? bmse000299 1 41 ? ? bmse000299 1 42 ? ? bmse000299 1 43 ? ? bmse000299 1 44 ? ? bmse000299 1 45 ? ? bmse000299 1 46 ? ? bmse000299 1 47 ? ? bmse000299 1 48 ? ? bmse000299 1 49 ? ? bmse000299 1 50 ? ? bmse000299 1 51 ? ? bmse000299 1 52 ? ? bmse000299 1 53 ? ? bmse000299 1 54 ? ? bmse000299 1 55 ? ? bmse000299 1 56 ? ? bmse000299 1 57 ? ? bmse000299 1 58 ? ? bmse000299 1 59 ? ? bmse000299 1 60 ? ? bmse000299 1 61 ? ? bmse000299 1 62 ? ? bmse000299 1 63 ? ? bmse000299 1 64 ? ? bmse000299 1 65 ? ? bmse000299 1 66 ? ? bmse000299 1 67 ? ? bmse000299 1 68 ? ? bmse000299 1 69 ? ? bmse000299 1 70 ? ? bmse000299 1 71 ? ? bmse000299 1 72 ? ? bmse000299 1 73 ? ? bmse000299 1 74 ? ? bmse000299 1 75 ? ? bmse000299 1 76 ? ? bmse000299 1 77 ? ? bmse000299 1 78 ? ? bmse000299 1 79 ? ? bmse000299 1 80 ? ? bmse000299 1 81 ? ? bmse000299 1 82 ? ? bmse000299 1 83 ? ? bmse000299 1 84 ? ? bmse000299 1 85 ? ? bmse000299 1 86 ? ? bmse000299 1 87 ? ? bmse000299 1 88 ? ? bmse000299 1 89 ? ? bmse000299 1 90 ? ? bmse000299 1 91 ? ? bmse000299 1 92 ? ? bmse000299 1 93 ? ? bmse000299 1 94 ? ? bmse000299 1 95 ? ? bmse000299 1 96 ? ? bmse000299 1 97 ? ? bmse000299 1 98 ? ? bmse000299 1 99 ? ? bmse000299 1 100 ? ? bmse000299 1 101 ? ? bmse000299 1 102 ? ? bmse000299 1 103 ? ? bmse000299 1 104 ? ? bmse000299 1 105 ? ? bmse000299 1 106 ? ? bmse000299 1 107 ? ? bmse000299 1 108 ? ? bmse000299 1 109 ? ? bmse000299 1 110 ? ? bmse000299 1 111 ? ? bmse000299 1 112 ? ? bmse000299 1 113 ? ? bmse000299 1 114 ? ? bmse000299 1 115 ? ? bmse000299 1 116 ? ? bmse000299 1 117 ? ? bmse000299 1 118 ? ? bmse000299 1 119 ? ? bmse000299 1 120 ? ? bmse000299 1 121 ? ? bmse000299 1 122 ? ? bmse000299 1 123 ? ? bmse000299 1 124 ? ? bmse000299 1 125 ? ? bmse000299 1 126 ? ? bmse000299 1 127 ? ? bmse000299 1 128 ? ? bmse000299 1 129 ? ? bmse000299 1 130 ? ? bmse000299 1 131 ? ? bmse000299 1 132 ? ? bmse000299 1 133 ? ? bmse000299 1 134 ? ? bmse000299 1 135 ? ? bmse000299 1 136 ? ? bmse000299 1 137 ? ? bmse000299 1 138 ? ? bmse000299 1 139 ? ? bmse000299 1 140 ? ? bmse000299 1 141 ? ? bmse000299 1 142 ? ? bmse000299 1 143 ? ? bmse000299 1 144 ? ? bmse000299 1 145 ? ? bmse000299 1 146 ? ? bmse000299 1 147 ? ? bmse000299 1 148 ? ? bmse000299 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 1.328699e+07 ? Height bmse000299 1 1 1.319132e+07 ? Volume bmse000299 1 2 2.703253e+07 ? Height bmse000299 1 2 1.698242e+08 ? Volume bmse000299 1 3 6.694108e+07 ? Height bmse000299 1 3 1.278672e+09 ? Volume bmse000299 1 4 1.471577e+08 ? Height bmse000299 1 4 1.596117e+09 ? Volume bmse000299 1 5 2.063065e+08 ? Height bmse000299 1 5 1.899078e+09 ? Volume bmse000299 1 6 1.415285e+08 ? Height bmse000299 1 6 1.310452e+09 ? Volume bmse000299 1 7 1.363000e+08 ? Height bmse000299 1 7 1.103221e+09 ? Volume bmse000299 1 8 1.246858e+08 ? Height bmse000299 1 8 1.407258e+09 ? Volume bmse000299 1 9 9.328711e+07 ? Height bmse000299 1 9 3.275722e+09 ? Volume bmse000299 1 10 6.681700e+07 ? Height bmse000299 1 10 1.039626e+09 ? Volume bmse000299 1 11 1.487357e+07 ? Height bmse000299 1 11 1.696254e+08 ? Volume bmse000299 1 12 1.429900e+07 ? Height bmse000299 1 12 4.021867e+07 ? Volume bmse000299 1 13 1.655028e+07 ? Height bmse000299 1 13 1.079507e+08 ? Volume bmse000299 1 14 1.487139e+07 ? Height bmse000299 1 14 2.887734e+07 ? Volume bmse000299 1 15 3.577715e+07 ? Height bmse000299 1 15 4.022302e+08 ? Volume bmse000299 1 16 5.950567e+07 ? Height bmse000299 1 16 8.803587e+08 ? Volume bmse000299 1 17 2.289954e+07 ? Height bmse000299 1 17 2.565627e+08 ? Volume bmse000299 1 18 1.366061e+07 ? Height bmse000299 1 18 2.613443e+07 ? Volume bmse000299 1 19 1.734427e+07 ? Height bmse000299 1 19 2.666472e+08 ? Volume bmse000299 1 20 5.807461e+07 ? Height bmse000299 1 20 9.292598e+08 ? Volume bmse000299 1 21 5.071508e+07 ? Height bmse000299 1 21 2.294252e+09 ? Volume bmse000299 1 22 4.770652e+07 ? Height bmse000299 1 22 7.538662e+08 ? Volume bmse000299 1 23 1.405644e+07 ? Height bmse000299 1 23 2.664889e+07 ? Volume bmse000299 1 24 1.458580e+07 ? Height bmse000299 1 24 2.884254e+07 ? Volume bmse000299 1 25 1.746338e+07 ? Height bmse000299 1 25 1.166211e+08 ? Volume bmse000299 1 26 1.178420e+08 ? Height bmse000299 1 26 1.110459e+09 ? Volume bmse000299 1 27 1.672701e+08 ? Height bmse000299 1 27 1.493138e+09 ? Volume bmse000299 1 28 7.062729e+07 ? Height bmse000299 1 28 1.517834e+09 ? Volume bmse000299 1 29 1.921027e+08 ? Height bmse000299 1 29 2.059634e+09 ? Volume bmse000299 1 30 2.968537e+07 ? Height bmse000299 1 30 2.476567e+08 ? Volume bmse000299 1 31 5.287493e+07 ? Height bmse000299 1 31 7.409057e+08 ? Volume bmse000299 1 32 1.749887e+07 ? Height bmse000299 1 32 1.128921e+08 ? Volume bmse000299 1 33 2.720827e+07 ? Height bmse000299 1 33 2.232075e+08 ? Volume bmse000299 1 34 1.777368e+07 ? Height bmse000299 1 34 9.135517e+07 ? Volume bmse000299 1 35 2.641694e+07 ? Height bmse000299 1 35 3.311144e+08 ? Volume bmse000299 1 36 2.899162e+07 ? Height bmse000299 1 36 5.864154e+08 ? Volume bmse000299 1 37 2.376300e+07 ? Height bmse000299 1 37 2.289454e+08 ? Volume bmse000299 1 38 1.502721e+07 ? Height bmse000299 1 38 5.301274e+07 ? Volume bmse000299 1 39 1.624786e+07 ? Height bmse000299 1 39 2.962740e+07 ? Volume bmse000299 1 40 7.447718e+07 ? Height bmse000299 1 40 1.005034e+09 ? Volume bmse000299 1 41 7.321943e+07 ? Height bmse000299 1 41 1.055884e+09 ? Volume bmse000299 1 42 2.524704e+07 ? Height bmse000299 1 42 1.526642e+08 ? Volume bmse000299 1 43 1.712509e+07 ? Height bmse000299 1 43 5.483922e+07 ? Volume bmse000299 1 44 4.292402e+07 ? Height bmse000299 1 44 4.319267e+08 ? Volume bmse000299 1 45 3.273566e+07 ? Height bmse000299 1 45 2.650225e+08 ? Volume bmse000299 1 46 1.580138e+08 ? Height bmse000299 1 46 2.226194e+09 ? Volume bmse000299 1 47 2.174536e+07 ? Height bmse000299 1 47 5.308379e+07 ? Volume bmse000299 1 48 3.652301e+07 ? Height bmse000299 1 48 2.041773e+08 ? Volume bmse000299 1 49 4.972123e+07 ? Height bmse000299 1 49 4.457492e+08 ? Volume bmse000299 1 50 2.089537e+08 ? Height bmse000299 1 50 3.071199e+09 ? Volume bmse000299 1 51 2.052406e+08 ? Height bmse000299 1 51 3.080741e+09 ? Volume bmse000299 1 52 1.279143e+07 ? Height bmse000299 1 52 1.272922e+07 ? Volume bmse000299 1 53 3.268575e+08 ? Height bmse000299 1 53 4.396931e+09 ? Volume bmse000299 1 54 1.502612e+07 ? Height bmse000299 1 54 5.424471e+07 ? Volume bmse000299 1 55 1.369534e+07 ? Height bmse000299 1 55 1.368098e+07 ? Volume bmse000299 1 56 2.239367e+07 ? Height bmse000299 1 56 1.702756e+08 ? Volume bmse000299 1 57 5.378090e+07 ? Height bmse000299 1 57 4.734807e+08 ? Volume bmse000299 1 58 6.169820e+07 ? Height bmse000299 1 58 5.087091e+08 ? Volume bmse000299 1 59 1.729367e+07 ? Height bmse000299 1 59 4.337649e+08 ? Volume bmse000299 1 60 1.326433e+08 ? Height bmse000299 1 60 2.740814e+09 ? Volume bmse000299 1 61 1.446171e+08 ? Height bmse000299 1 61 2.448743e+09 ? Volume bmse000299 1 62 2.084955e+07 ? Height bmse000299 1 62 1.778152e+08 ? Volume bmse000299 1 63 5.047021e+07 ? Height bmse000299 1 63 3.985687e+08 ? Volume bmse000299 1 64 3.835105e+07 ? Height bmse000299 1 64 1.858829e+08 ? Volume bmse000299 1 65 1.480911e+07 ? Height bmse000299 1 65 1.462644e+07 ? Volume bmse000299 1 66 1.304153e+07 ? Height bmse000299 1 66 1.291949e+07 ? Volume bmse000299 1 67 1.511291e+07 ? Height bmse000299 1 67 1.343685e+08 ? Volume bmse000299 1 68 2.030800e+07 ? Height bmse000299 1 68 4.341311e+08 ? Volume bmse000299 1 69 2.182625e+07 ? Height bmse000299 1 69 4.841429e+08 ? Volume bmse000299 1 70 3.152051e+07 ? Height bmse000299 1 70 7.660159e+08 ? Volume bmse000299 1 71 6.106684e+07 ? Height bmse000299 1 71 9.205633e+08 ? Volume bmse000299 1 72 1.862000e+07 ? Height bmse000299 1 72 6.131780e+07 ? Volume bmse000299 1 73 4.183309e+07 ? Height bmse000299 1 73 1.001050e+09 ? Volume bmse000299 1 74 4.074457e+07 ? Height bmse000299 1 74 1.219541e+09 ? Volume bmse000299 1 75 2.259146e+07 ? Height bmse000299 1 75 3.269940e+08 ? Volume bmse000299 1 76 1.607555e+07 ? Height bmse000299 1 76 1.688215e+08 ? Volume bmse000299 1 77 1.422362e+07 ? Height bmse000299 1 77 3.251910e+08 ? Volume bmse000299 1 78 6.099774e+07 ? Height bmse000299 1 78 4.929036e+08 ? Volume bmse000299 1 79 4.164108e+07 ? Height bmse000299 1 79 2.160947e+08 ? Volume bmse000299 1 80 1.649333e+07 ? Height bmse000299 1 80 5.281688e+07 ? Volume bmse000299 1 81 1.305527e+07 ? Height bmse000299 1 81 1.261626e+07 ? Volume bmse000299 1 82 1.671499e+07 ? Height bmse000299 1 82 5.091735e+08 ? Volume bmse000299 1 83 3.203988e+07 ? Height bmse000299 1 83 6.890803e+08 ? Volume bmse000299 1 84 2.501687e+07 ? Height bmse000299 1 84 7.050516e+08 ? Volume bmse000299 1 85 2.539970e+07 ? Height bmse000299 1 85 6.714827e+08 ? Volume bmse000299 1 86 1.909468e+07 ? Height bmse000299 1 86 4.273893e+08 ? Volume bmse000299 1 87 1.484129e+07 ? Height bmse000299 1 87 1.069468e+08 ? Volume bmse000299 1 88 2.285371e+07 ? Height bmse000299 1 88 2.203895e+08 ? Volume bmse000299 1 89 6.848863e+07 ? Height bmse000299 1 89 7.839673e+08 ? Volume bmse000299 1 90 1.925000e+07 ? Height bmse000299 1 90 3.862390e+08 ? Volume bmse000299 1 91 3.838506e+07 ? Height bmse000299 1 91 1.216530e+09 ? Volume bmse000299 1 92 2.910832e+07 ? Height bmse000299 1 92 3.573576e+08 ? Volume bmse000299 1 93 6.177715e+07 ? Height bmse000299 1 93 2.416164e+09 ? Volume bmse000299 1 94 5.306024e+07 ? Height bmse000299 1 94 9.288344e+08 ? Volume bmse000299 1 95 9.828152e+07 ? Height bmse000299 1 95 9.133292e+08 ? Volume bmse000299 1 96 1.263299e+08 ? Height bmse000299 1 96 1.789939e+09 ? Volume bmse000299 1 97 1.713894e+07 ? Height bmse000299 1 97 2.528360e+08 ? Volume bmse000299 1 98 5.594852e+07 ? Height bmse000299 1 98 6.488271e+08 ? Volume bmse000299 1 99 7.726986e+07 ? Height bmse000299 1 99 7.360504e+08 ? Volume bmse000299 1 100 5.146470e+07 ? Height bmse000299 1 100 4.646444e+08 ? Volume bmse000299 1 101 5.503554e+07 ? Height bmse000299 1 101 4.966386e+08 ? Volume bmse000299 1 102 5.133616e+07 ? Height bmse000299 1 102 8.211697e+08 ? Volume bmse000299 1 103 2.758202e+07 ? Height bmse000299 1 103 7.553489e+08 ? Volume bmse000299 1 104 4.593059e+07 ? Height bmse000299 1 104 6.229552e+08 ? Volume bmse000299 1 105 1.512788e+07 ? Height bmse000299 1 105 8.019669e+07 ? Volume bmse000299 1 106 1.558646e+07 ? Height bmse000299 1 106 5.614459e+07 ? Volume bmse000299 1 107 1.641056e+07 ? Height bmse000299 1 107 5.219359e+07 ? Volume bmse000299 1 108 6.565828e+07 ? Height bmse000299 1 108 1.127582e+09 ? Volume bmse000299 1 109 5.316044e+07 ? Height bmse000299 1 109 4.836457e+08 ? Volume bmse000299 1 110 9.373478e+07 ? Height bmse000299 1 110 7.256533e+08 ? Volume bmse000299 1 111 6.602225e+07 ? Height bmse000299 1 111 4.785780e+08 ? Volume bmse000299 1 112 7.425754e+07 ? Height bmse000299 1 112 6.779183e+08 ? Volume bmse000299 1 113 1.530376e+07 ? Height bmse000299 1 113 2.734161e+07 ? Volume bmse000299 1 114 1.117023e+08 ? Height bmse000299 1 114 1.503345e+09 ? Volume bmse000299 1 115 9.573605e+07 ? Height bmse000299 1 115 7.942742e+08 ? Volume bmse000299 1 116 8.429982e+07 ? Height bmse000299 1 116 8.286219e+08 ? Volume bmse000299 1 117 3.602047e+07 ? Height bmse000299 1 117 2.657512e+08 ? Volume bmse000299 1 118 1.890611e+07 ? Height bmse000299 1 118 1.243020e+08 ? Volume bmse000299 1 119 7.869793e+07 ? Height bmse000299 1 119 1.008018e+09 ? Volume bmse000299 1 120 7.898387e+07 ? Height bmse000299 1 120 2.403033e+09 ? Volume bmse000299 1 121 3.850472e+07 ? Height bmse000299 1 121 9.401704e+08 ? Volume bmse000299 1 122 2.700602e+07 ? Height bmse000299 1 122 3.523562e+08 ? Volume bmse000299 1 123 5.126597e+07 ? Height bmse000299 1 123 1.010364e+09 ? Volume bmse000299 1 124 1.454953e+07 ? Height bmse000299 1 124 1.027460e+08 ? Volume bmse000299 1 125 1.702375e+07 ? Height bmse000299 1 125 8.199086e+07 ? Volume bmse000299 1 126 4.320804e+07 ? Height bmse000299 1 126 6.708660e+08 ? Volume bmse000299 1 127 4.394837e+07 ? Height bmse000299 1 127 1.035030e+09 ? Volume bmse000299 1 128 2.875774e+07 ? Height bmse000299 1 128 4.120873e+08 ? Volume bmse000299 1 129 5.081361e+07 ? Height bmse000299 1 129 4.628154e+08 ? Volume bmse000299 1 130 2.576685e+07 ? Height bmse000299 1 130 1.103481e+08 ? Volume bmse000299 1 131 5.155453e+07 ? Height bmse000299 1 131 4.634399e+08 ? Volume bmse000299 1 132 8.822179e+07 ? Height bmse000299 1 132 7.802487e+08 ? Volume bmse000299 1 133 8.939434e+07 ? Height bmse000299 1 133 8.701434e+08 ? Volume bmse000299 1 134 1.535347e+07 ? Height bmse000299 1 134 5.272924e+07 ? Volume bmse000299 1 135 4.337626e+07 ? Height bmse000299 1 135 4.201054e+08 ? Volume bmse000299 1 136 4.940704e+07 ? Height bmse000299 1 136 3.345473e+08 ? Volume bmse000299 1 137 6.703924e+07 ? Height bmse000299 1 137 6.661614e+08 ? Volume bmse000299 1 138 3.214454e+07 ? Height bmse000299 1 138 2.836046e+08 ? Volume bmse000299 1 139 4.454991e+07 ? Height bmse000299 1 139 6.560408e+08 ? Volume bmse000299 1 140 1.361423e+07 ? Height bmse000299 1 140 2.645816e+07 ? Volume bmse000299 1 141 2.654224e+07 ? Height bmse000299 1 141 4.919317e+08 ? Volume bmse000299 1 142 3.006853e+07 ? Height bmse000299 1 142 3.602107e+08 ? Volume bmse000299 1 143 1.897504e+07 ? Height bmse000299 1 143 1.967076e+08 ? Volume bmse000299 1 144 1.344968e+07 ? Height bmse000299 1 144 1.313409e+07 ? Volume bmse000299 1 145 1.703395e+07 ? Height bmse000299 1 145 8.676148e+07 ? Volume bmse000299 1 146 2.880184e+07 ? Height bmse000299 1 146 3.323702e+08 ? Volume bmse000299 1 147 2.254818e+07 ? Height bmse000299 1 147 3.264170e+08 ? Volume bmse000299 1 148 1.907436e+07 ? Height bmse000299 1 148 2.611394e+08 ? Volume bmse000299 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 2.339 ? ? 6.569 ? bmse000299 1 1 2 185.991 ? ? 2.207 ? bmse000299 1 2 1 2.398 ? ? 3.631 ? bmse000299 1 2 2 185.332 ? ? 2.885 ? bmse000299 1 3 1 2.379 ? ? 4.885 ? bmse000299 1 3 2 185.329 ? ? 2.857 ? bmse000299 1 4 1 2.371 ? ? 2.846 ? bmse000299 1 4 2 185.312 ? ? 3.513 ? bmse000299 1 5 1 2.356 ? ? 2.534 ? bmse000299 1 5 2 185.324 ? ? 3.339 ? bmse000299 1 6 1 2.348 ? ? 2.305 ? bmse000299 1 6 2 185.333 ? ? 3.376 ? bmse000299 1 7 1 2.339 ? ? 2.656 ? bmse000299 1 7 2 185.324 ? ? 3.214 ? bmse000299 1 8 1 2.328 ? ? 3.026 ? bmse000299 1 8 2 185.329 ? ? 3.498 ? bmse000299 1 9 1 2.318 ? ? 8.005 ? bmse000299 1 9 2 185.321 ? ? 3.076 ? bmse000299 1 10 1 2.302 ? ? 4.267 ? bmse000299 1 10 2 185.317 ? ? 2.950 ? bmse000299 1 11 1 2.282 ? ? 5.269 ? bmse000299 1 11 2 185.331 ? ? 2.656 ? bmse000299 1 12 1 2.271 ? ? 4.434 ? bmse000299 1 12 2 185.305 ? ? 2.795 ? bmse000299 1 13 1 2.257 ? ? 4.561 ? bmse000299 1 13 2 185.323 ? ? 2.725 ? bmse000299 1 14 1 2.222 ? ? 4.866 ? bmse000299 1 14 2 185.304 ? ? 2.922 ? bmse000299 1 15 1 2.208 ? ? 4.218 ? bmse000299 1 15 2 185.318 ? ? 2.762 ? bmse000299 1 16 1 2.189 ? ? 5.083 ? bmse000299 1 16 2 185.319 ? ? 3.083 ? bmse000299 1 17 1 2.169 ? ? 3.673 ? bmse000299 1 17 2 185.308 ? ? 3.238 ? bmse000299 1 18 1 2.157 ? ? 3.645 ? bmse000299 1 18 2 185.285 ? ? 3.380 ? bmse000299 1 19 1 2.095 ? ? 5.613 ? bmse000299 1 19 2 185.284 ? ? 2.760 ? bmse000299 1 20 1 2.070 ? ? 3.941 ? bmse000299 1 20 2 185.323 ? ? 3.093 ? bmse000299 1 21 1 2.058 ? ? 12.035 ? bmse000299 1 21 2 185.325 ? ? 2.958 ? bmse000299 1 22 1 2.042 ? ? 3.698 ? bmse000299 1 22 2 185.327 ? ? 3.329 ? bmse000299 1 23 1 4.299 ? ? 4.625 ? bmse000299 1 23 2 183.008 ? ? 2.063 ? bmse000299 1 24 1 4.278 ? ? 2.989 ? bmse000299 1 24 2 183.001 ? ? 2.095 ? bmse000299 1 25 1 4.337 ? ? 4.730 ? bmse000299 1 25 2 182.259 ? ? 3.223 ? bmse000299 1 26 1 4.309 ? ? 2.639 ? bmse000299 1 26 2 182.315 ? ? 3.277 ? bmse000299 1 27 1 4.298 ? ? 3.354 ? bmse000299 1 27 2 182.307 ? ? 2.992 ? bmse000299 1 28 1 4.291 ? ? 3.655 ? bmse000299 1 28 2 182.320 ? ? 2.912 ? bmse000299 1 29 1 4.280 ? ? 3.267 ? bmse000299 1 29 2 182.310 ? ? 3.127 ? bmse000299 1 30 1 2.205 ? ? 3.363 ? bmse000299 1 30 2 182.312 ? ? 3.136 ? bmse000299 1 31 1 2.188 ? ? 4.970 ? bmse000299 1 31 2 182.298 ? ? 3.128 ? bmse000299 1 32 1 2.169 ? ? 3.472 ? bmse000299 1 32 2 182.294 ? ? 2.880 ? bmse000299 1 33 1 2.157 ? ? 3.601 ? bmse000299 1 33 2 182.298 ? ? 3.331 ? bmse000299 1 34 1 2.141 ? ? 4.432 ? bmse000299 1 34 2 182.337 ? ? 3.262 ? bmse000299 1 35 1 2.070 ? ? 4.682 ? bmse000299 1 35 2 182.295 ? ? 3.101 ? bmse000299 1 36 1 2.056 ? ? 5.851 ? bmse000299 1 36 2 182.320 ? ? 3.209 ? bmse000299 1 37 1 2.042 ? ? 3.371 ? bmse000299 1 37 2 182.317 ? ? 3.339 ? bmse000299 1 38 1 7.663 ? ? 3.316 ? bmse000299 1 38 2 172.664 ? ? 3.092 ? bmse000299 1 39 1 7.645 ? ? 2.391 ? bmse000299 1 39 2 172.669 ? ? 3.219 ? bmse000299 1 40 1 7.400 ? ? 4.272 ? bmse000299 1 40 2 171.854 ? ? 3.086 ? bmse000299 1 41 1 7.383 ? ? 3.759 ? bmse000299 1 41 2 171.855 ? ? 3.220 ? bmse000299 1 42 1 4.309 ? ? 2.758 ? bmse000299 1 42 2 171.869 ? ? 3.390 ? bmse000299 1 43 1 4.290 ? ? 2.134 ? bmse000299 1 43 2 171.860 ? ? 3.229 ? bmse000299 1 44 1 4.279 ? ? 3.155 ? bmse000299 1 44 2 171.849 ? ? 3.325 ? bmse000299 1 45 1 4.298 ? ? 2.689 ? bmse000299 1 45 2 171.802 ? ? 3.397 ? bmse000299 1 46 1 8.396 ? ? 3.707 ? bmse000299 1 46 2 155.154 ? ? 3.422 ? bmse000299 1 47 1 7.670 ? ? 1.772 ? bmse000299 1 47 2 153.527 ? ? 3.873 ? bmse000299 1 48 1 7.663 ? ? 2.201 ? bmse000299 1 48 2 153.491 ? ? 3.191 ? bmse000299 1 49 1 7.645 ? ? 2.473 ? bmse000299 1 49 2 153.487 ? ? 3.595 ? bmse000299 1 50 1 7.400 ? ? 4.066 ? bmse000299 1 50 2 152.634 ? ? 3.134 ? bmse000299 1 51 1 7.383 ? ? 3.861 ? bmse000299 1 51 2 152.640 ? ? 3.204 ? bmse000299 1 52 1 8.434 ? ? 3.407 ? bmse000299 1 52 2 150.631 ? ? 2.780 ? bmse000299 1 53 1 8.395 ? ? 4.158 ? bmse000299 1 53 2 150.617 ? ? 3.022 ? bmse000299 1 54 1 4.007 ? ? 3.821 ? bmse000299 1 54 2 150.606 ? ? 3.040 ? bmse000299 1 55 1 3.930 ? ? 3.406 ? bmse000299 1 55 2 150.645 ? ? 3.553 ? bmse000299 1 56 1 7.669 ? ? 2.460 ? bmse000299 1 56 2 131.810 ? ? 3.363 ? bmse000299 1 57 1 7.662 ? ? 2.373 ? bmse000299 1 57 2 131.852 ? ? 3.285 ? bmse000299 1 58 1 7.644 ? ? 2.446 ? bmse000299 1 58 2 131.872 ? ? 3.338 ? bmse000299 1 59 1 7.425 ? ? 6.903 ? bmse000299 1 59 2 131.490 ? ? 3.016 ? bmse000299 1 60 1 7.400 ? ? 5.424 ? bmse000299 1 60 2 131.474 ? ? 3.112 ? bmse000299 1 61 1 7.382 ? ? 4.790 ? bmse000299 1 61 2 131.477 ? ? 3.155 ? bmse000299 1 62 1 8.396 ? ? 4.507 ? bmse000299 1 62 2 129.196 ? ? 2.873 ? bmse000299 1 63 1 6.834 ? ? 2.369 ? bmse000299 1 63 2 125.884 ? ? 3.459 ? bmse000299 1 64 1 6.816 ? ? 2.190 ? bmse000299 1 64 2 125.883 ? ? 3.273 ? bmse000299 1 65 1 6.809 ? ? 2.264 ? bmse000299 1 65 2 125.860 ? ? 3.865 ? bmse000299 1 66 1 6.803 ? ? 4.277 ? bmse000299 1 66 2 125.903 ? ? 3.462 ? bmse000299 1 67 1 6.271 ? ? 5.766 ? bmse000299 1 67 2 123.310 ? ? 3.153 ? bmse000299 1 68 1 6.252 ? ? 7.007 ? bmse000299 1 68 2 123.290 ? ? 3.171 ? bmse000299 1 69 1 6.246 ? ? 5.132 ? bmse000299 1 69 2 123.275 ? ? 3.404 ? bmse000299 1 70 1 6.232 ? ? 5.205 ? bmse000299 1 70 2 123.285 ? ? 3.148 ? bmse000299 1 71 1 6.212 ? ? 4.691 ? bmse000299 1 71 2 123.294 ? ? 3.114 ? bmse000299 1 72 1 6.193 ? ? 2.501 ? bmse000299 1 72 2 123.274 ? ? 2.820 ? bmse000299 1 73 1 6.179 ? ? 7.276 ? bmse000299 1 73 2 123.300 ? ? 3.190 ? bmse000299 1 74 1 6.169 ? ? 7.640 ? bmse000299 1 74 2 123.298 ? ? 3.216 ? bmse000299 1 75 1 6.143 ? ? 4.450 ? bmse000299 1 75 2 123.277 ? ? 3.081 ? bmse000299 1 76 1 6.121 ? ? 13.033 ? bmse000299 1 76 2 123.312 ? ? 3.229 ? bmse000299 1 77 1 6.841 ? ? 6.837 ? bmse000299 1 77 2 117.978 ? ? 3.346 ? bmse000299 1 78 1 6.834 ? ? 2.485 ? bmse000299 1 78 2 117.975 ? ? 3.376 ? bmse000299 1 79 1 6.816 ? ? 2.217 ? bmse000299 1 79 2 117.989 ? ? 3.289 ? bmse000299 1 80 1 6.809 ? ? 2.101 ? bmse000299 1 80 2 117.983 ? ? 3.332 ? bmse000299 1 81 1 6.141 ? ? 3.523 ? bmse000299 1 81 2 114.176 ? ? 4.424 ? bmse000299 1 82 1 6.233 ? ? 8.875 ? bmse000299 1 82 2 114.096 ? ? 3.095 ? bmse000299 1 83 1 6.213 ? ? 6.450 ? bmse000299 1 83 2 114.100 ? ? 3.137 ? bmse000299 1 84 1 6.174 ? ? 13.177 ? bmse000299 1 84 2 114.095 ? ? 3.231 ? bmse000299 1 85 1 6.170 ? ? 8.829 ? bmse000299 1 85 2 114.106 ? ? 3.240 ? bmse000299 1 86 1 6.160 ? ? 5.467 ? bmse000299 1 86 2 114.075 ? ? 3.209 ? bmse000299 1 87 1 6.148 ? ? 7.142 ? bmse000299 1 87 2 114.088 ? ? 2.965 ? bmse000299 1 88 1 4.334 ? ? 3.357 ? bmse000299 1 88 2 58.827 ? ? 3.549 ? bmse000299 1 89 1 4.310 ? ? 3.588 ? bmse000299 1 89 2 58.810 ? ? 3.305 ? bmse000299 1 90 1 4.291 ? ? 2.953 ? bmse000299 1 90 2 58.821 ? ? 2.812 ? bmse000299 1 91 1 2.320 ? ? 7.082 ? bmse000299 1 91 2 58.815 ? ? 3.297 ? bmse000299 1 92 1 2.205 ? ? 5.851 ? bmse000299 1 92 2 58.824 ? ? 3.128 ? bmse000299 1 93 1 2.057 ? ? 9.094 ? bmse000299 1 93 2 58.814 ? ? 3.140 ? bmse000299 1 94 1 2.042 ? ? 4.447 ? bmse000299 1 94 2 58.819 ? ? 3.408 ? bmse000299 1 95 1 4.297 ? ? 3.233 ? bmse000299 1 95 2 58.805 ? ? 3.168 ? bmse000299 1 96 1 4.278 ? ? 4.410 ? bmse000299 1 96 2 58.810 ? ? 3.159 ? bmse000299 1 97 1 4.254 ? ? 5.110 ? bmse000299 1 97 2 58.799 ? ? 2.858 ? bmse000299 1 98 1 2.371 ? ? 3.582 ? bmse000299 1 98 2 58.806 ? ? 3.389 ? bmse000299 1 99 1 2.356 ? ? 2.494 ? bmse000299 1 99 2 58.806 ? ? 3.465 ? bmse000299 1 100 1 2.348 ? ? 2.301 ? bmse000299 1 100 2 58.796 ? ? 3.553 ? bmse000299 1 101 1 2.339 ? ? 2.643 ? bmse000299 1 101 2 58.811 ? ? 3.328 ? bmse000299 1 102 1 2.328 ? ? 3.591 ? bmse000299 1 102 2 58.794 ? ? 3.454 ? bmse000299 1 103 1 2.304 ? ? 7.392 ? bmse000299 1 103 2 58.809 ? ? 3.187 ? bmse000299 1 104 1 2.188 ? ? 4.802 ? bmse000299 1 104 2 58.795 ? ? 3.106 ? bmse000299 1 105 1 2.170 ? ? 4.293 ? bmse000299 1 105 2 58.782 ? ? 3.491 ? bmse000299 1 106 1 2.157 ? ? 2.864 ? bmse000299 1 106 2 58.822 ? ? 3.348 ? bmse000299 1 107 1 2.096 ? ? 2.944 ? bmse000299 1 107 2 58.759 ? ? 2.974 ? bmse000299 1 108 1 2.069 ? ? 4.607 ? bmse000299 1 108 2 58.803 ? ? 3.236 ? bmse000299 1 109 1 4.309 ? ? 2.600 ? bmse000299 1 109 2 37.251 ? ? 3.294 ? bmse000299 1 110 1 4.299 ? ? 2.904 ? bmse000299 1 110 2 37.243 ? ? 3.081 ? bmse000299 1 111 1 4.290 ? ? 2.752 ? bmse000299 1 111 2 37.255 ? ? 3.169 ? bmse000299 1 112 1 4.280 ? ? 3.101 ? bmse000299 1 112 2 37.249 ? ? 3.129 ? bmse000299 1 113 1 2.398 ? ? 2.639 ? bmse000299 1 113 2 37.251 ? ? 2.891 ? bmse000299 1 114 1 2.370 ? ? 3.535 ? bmse000299 1 114 2 37.265 ? ? 3.293 ? bmse000299 1 115 1 2.355 ? ? 2.507 ? bmse000299 1 115 2 37.248 ? ? 3.233 ? bmse000299 1 116 1 2.347 ? ? 2.424 ? bmse000299 1 116 2 37.269 ? ? 3.342 ? bmse000299 1 117 1 2.338 ? ? 1.968 ? bmse000299 1 117 2 37.169 ? ? 5.413 ? bmse000299 1 118 1 2.334 ? ? 2.578 ? bmse000299 1 118 2 37.242 ? ? 4.568 ? bmse000299 1 119 1 2.325 ? ? 3.516 ? bmse000299 1 119 2 37.239 ? ? 3.518 ? bmse000299 1 120 1 2.315 ? ? 8.417 ? bmse000299 1 120 2 37.237 ? ? 3.011 ? bmse000299 1 121 1 2.303 ? ? 6.237 ? bmse000299 1 121 2 37.238 ? ? 2.830 ? bmse000299 1 122 1 2.203 ? ? 4.456 ? bmse000299 1 122 2 37.242 ? ? 3.060 ? bmse000299 1 123 1 2.191 ? ? 5.432 ? bmse000299 1 123 2 37.239 ? ? 3.101 ? bmse000299 1 124 1 2.165 ? ? 8.081 ? bmse000299 1 124 2 37.219 ? ? 2.732 ? bmse000299 1 125 1 2.141 ? ? 3.923 ? bmse000299 1 125 2 37.262 ? ? 3.166 ? bmse000299 1 126 1 2.071 ? ? 4.595 ? bmse000299 1 126 2 37.258 ? ? 3.028 ? bmse000299 1 127 1 2.057 ? ? 5.089 ? bmse000299 1 127 2 37.247 ? ? 3.305 ? bmse000299 1 128 1 2.041 ? ? 4.644 ? bmse000299 1 128 2 37.209 ? ? 2.967 ? bmse000299 1 129 1 4.289 ? ? 2.264 ? bmse000299 1 129 2 31.421 ? ? 3.478 ? bmse000299 1 130 1 2.349 ? ? 2.419 ? bmse000299 1 130 2 31.424 ? ? 3.148 ? bmse000299 1 131 1 4.308 ? ? 3.115 ? bmse000299 1 131 2 31.334 ? ? 3.183 ? bmse000299 1 132 1 4.298 ? ? 2.727 ? bmse000299 1 132 2 31.363 ? ? 3.139 ? bmse000299 1 133 1 4.279 ? ? 3.226 ? bmse000299 1 133 2 31.337 ? ? 3.037 ? bmse000299 1 134 1 2.397 ? ? 3.035 ? bmse000299 1 134 2 31.260 ? ? 3.555 ? bmse000299 1 135 1 2.368 ? ? 3.036 ? bmse000299 1 135 2 31.323 ? ? 3.251 ? bmse000299 1 136 1 2.357 ? ? 2.794 ? bmse000299 1 136 2 31.363 ? ? 3.089 ? bmse000299 1 137 1 2.340 ? ? 3.156 ? bmse000299 1 137 2 31.377 ? ? 3.481 ? bmse000299 1 138 1 2.329 ? ? 3.134 ? bmse000299 1 138 2 31.334 ? ? 3.097 ? bmse000299 1 139 1 2.315 ? ? 4.509 ? bmse000299 1 139 2 31.380 ? ? 3.112 ? bmse000299 1 140 1 2.300 ? ? 4.635 ? bmse000299 1 140 2 31.338 ? ? 2.520 ? bmse000299 1 141 1 2.201 ? ? 5.229 ? bmse000299 1 141 2 31.351 ? ? 3.019 ? bmse000299 1 142 1 2.190 ? ? 3.997 ? bmse000299 1 142 2 31.341 ? ? 3.176 ? bmse000299 1 143 1 2.172 ? ? 4.612 ? bmse000299 1 143 2 31.327 ? ? 2.952 ? bmse000299 1 144 1 2.094 ? ? 4.571 ? bmse000299 1 144 2 31.365 ? ? 3.168 ? bmse000299 1 145 1 2.081 ? ? 4.122 ? bmse000299 1 145 2 31.389 ? ? 2.856 ? bmse000299 1 146 1 2.068 ? ? 4.161 ? bmse000299 1 146 2 31.338 ? ? 3.152 ? bmse000299 1 147 1 2.052 ? ? 4.839 ? bmse000299 1 147 2 31.360 ? ? 3.164 ? bmse000299 1 148 1 2.042 ? ? 4.841 ? bmse000299 1 148 2 31.349 ? ? 3.086 ? bmse000299 1 stop_ save_