data_bmse000299 ####################### # Entry information # ####################### 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 2013-03-26 _Entry.Original_release_date 2006-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000299 _Entry.BMRB_internal_directory_name Folate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _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.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-15 2006-04-13 original BMRB 'Original spectra from MMC' bmse000299 2 . . 2007-02-13 2006-04-13 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000299 3 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000299 4 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000299 5 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000299 6 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000299 7 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000299 8 . . 2008-11-11 2006-04-13 update BMRB 'corrected experiment IDs for some spectral peak lists' bmse000299 9 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000299 10 . . 2010-11-10 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000299 11 . . 2010-11-30 2006-04-13 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000299 12 . . 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000299 13 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000299 14 . . 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000299 15 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000299 16 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000299 17 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000299 18 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000299 19 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165103 to database loop' bmse000299 20 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000299 21 . . 2013-03-26 2006-04-13 update BMRB 'Added corrected spectrometer info' bmse000299 22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000299 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000299 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _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_ ############################################# # Molecular system (assembly) description # ############################################# 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.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.Entry_ID _Entity_assembly.Assembly_ID 1 Folate 1 $Folate yes native no no bmse000299 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Folate _Entity.Sf_category entity _Entity.Sf_framecode Folate _Entity.Entry_ID bmse000299 _Entity.ID 1 _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_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 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.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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _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_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Folate 'chemical synthesis' bmse000299 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000299 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Folate _Chem_comp.Type non-polymer _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-/m1/s1 _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 bmse000299.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000299.mol _Chem_comp.Struct_file_format mol 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; 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 ; INCHI na na bmse000299 1 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-/m1/s1 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O31 O 15.5875 0.2771 1 bmse000299 1 O27 O 15.5759 3.2771 2 bmse000299 1 O32 O 14.7273 -1.2262 3 bmse000299 1 O28 O 13.8439 3.2704 4 bmse000299 1 O29 O 12.1196 1.2637 5 bmse000299 1 O30 O 4.2690 -0.2771 6 bmse000299 1 N24 N 12.9914 -0.2329 7 bmse000299 1 N21 N 8.6671 -1.7496 8 bmse000299 1 N20 N 2.5369 -3.2771 9 bmse000299 1 N25 N 4.2690 -3.2771 10 bmse000299 1 N26 N 3.4030 -1.7771 11 bmse000299 1 N23 N 6.0290 -1.2424 12 bmse000299 1 N22 N 6.0290 -3.3117 13 bmse000299 1 C12 C 13.8555 0.2704 14 bmse000299 1 C5 C 13.8516 1.2704 15 bmse000299 1 C6 C 14.7157 1.7738 16 bmse000299 1 C7 C 7.7991 -1.2529 17 bmse000299 1 C18 C 14.7234 -0.2262 18 bmse000299 1 C13 C 14.7118 2.7737 19 bmse000299 1 C16 C 12.1234 0.2638 20 bmse000299 1 C19 C 3.4030 -2.7771 21 bmse000299 1 C17 C 4.2690 -1.2771 22 bmse000299 1 C15 C 5.1350 -2.7771 23 bmse000299 1 C11 C 6.9350 -1.7563 24 bmse000299 1 C10 C 9.5312 -1.2463 25 bmse000299 1 C14 C 5.1350 -1.7771 26 bmse000299 1 C9 C 11.2593 -0.2396 27 bmse000299 1 C8 C 6.9350 -2.7979 28 bmse000299 1 C3 C 10.3991 -1.7429 29 bmse000299 1 C4 C 9.5273 -0.2463 30 bmse000299 1 C1 C 11.2632 -1.2396 31 bmse000299 1 C2 C 10.3914 0.2571 32 bmse000299 1 H51 H 16.1256 -0.0308 33 bmse000299 1 H50 H 15.5735 3.8971 34 bmse000299 1 H48 H 12.9938 -0.8529 35 bmse000299 1 H47 H 8.6694 -2.3696 36 bmse000299 1 H45 H 2.5369 -3.8971 37 bmse000299 1 H46 H 2.0000 -2.9671 38 bmse000299 1 H49 H 4.2690 -3.8971 39 bmse000299 1 H44 H 13.8579 -0.3496 40 bmse000299 1 H37 H 13.6373 1.8522 41 bmse000299 1 H38 H 13.2414 1.1604 42 bmse000299 1 H39 H 14.9300 1.1920 43 bmse000299 1 H40 H 15.3259 1.8838 44 bmse000299 1 H41 H 7.3988 -0.7795 45 bmse000299 1 H42 H 8.1958 -0.7764 46 bmse000299 1 H43 H 7.4708 -3.1100 47 bmse000299 1 H35 H 10.4015 -2.3629 48 bmse000299 1 H36 H 8.9892 0.0617 49 bmse000299 1 H34 H 10.3890 0.8771 50 bmse000299 1 H33 H 11.8013 -1.5475 51 bmse000299 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O31 O1 BMRB bmse000299 1 O27 O2 BMRB bmse000299 1 O32 O3 BMRB bmse000299 1 O28 O4 BMRB bmse000299 1 O29 O5 BMRB bmse000299 1 O30 O6 BMRB bmse000299 1 N24 N7 BMRB bmse000299 1 N21 N8 BMRB bmse000299 1 N20 N9 BMRB bmse000299 1 N25 N10 BMRB bmse000299 1 N26 N11 BMRB bmse000299 1 N23 N12 BMRB bmse000299 1 N22 N13 BMRB bmse000299 1 C12 C14 BMRB bmse000299 1 C5 C15 BMRB bmse000299 1 C6 C16 BMRB bmse000299 1 C7 C17 BMRB bmse000299 1 C18 C18 BMRB bmse000299 1 C13 C19 BMRB bmse000299 1 C16 C20 BMRB bmse000299 1 C19 C21 BMRB bmse000299 1 C17 C22 BMRB bmse000299 1 C15 C23 BMRB bmse000299 1 C11 C24 BMRB bmse000299 1 C10 C25 BMRB bmse000299 1 C14 C26 BMRB bmse000299 1 C9 C27 BMRB bmse000299 1 C8 C28 BMRB bmse000299 1 C3 C29 BMRB bmse000299 1 C4 C30 BMRB bmse000299 1 C1 C31 BMRB bmse000299 1 C2 C32 BMRB bmse000299 1 H51 H33 BMRB bmse000299 1 H50 H34 BMRB bmse000299 1 H48 H35 BMRB bmse000299 1 H47 H36 BMRB bmse000299 1 H45 H37 BMRB bmse000299 1 H46 H38 BMRB bmse000299 1 H49 H39 BMRB bmse000299 1 H44 H40 BMRB bmse000299 1 H37 H41 BMRB bmse000299 1 H38 H42 BMRB bmse000299 1 H39 H43 BMRB bmse000299 1 H40 H44 BMRB bmse000299 1 H41 H45 BMRB bmse000299 1 H42 H46 BMRB bmse000299 1 H43 H47 BMRB bmse000299 1 H35 H48 BMRB bmse000299 1 H36 H49 BMRB bmse000299 1 H34 H50 BMRB bmse000299 1 H33 H51 BMRB bmse000299 1 O31 O31 ALATIS bmse000299 1 O27 O27 ALATIS bmse000299 1 O32 O32 ALATIS bmse000299 1 O28 O28 ALATIS bmse000299 1 O29 O29 ALATIS bmse000299 1 O30 O30 ALATIS bmse000299 1 N24 N24 ALATIS bmse000299 1 N21 N21 ALATIS bmse000299 1 N20 N20 ALATIS bmse000299 1 N25 N25 ALATIS bmse000299 1 N26 N26 ALATIS bmse000299 1 N23 N23 ALATIS bmse000299 1 N22 N22 ALATIS bmse000299 1 C12 C12 ALATIS bmse000299 1 C5 C5 ALATIS bmse000299 1 C6 C6 ALATIS bmse000299 1 C7 C7 ALATIS bmse000299 1 C18 C18 ALATIS bmse000299 1 C13 C13 ALATIS bmse000299 1 C16 C16 ALATIS bmse000299 1 C19 C19 ALATIS bmse000299 1 C17 C17 ALATIS bmse000299 1 C15 C15 ALATIS bmse000299 1 C11 C11 ALATIS bmse000299 1 C10 C10 ALATIS bmse000299 1 C14 C14 ALATIS bmse000299 1 C9 C9 ALATIS bmse000299 1 C8 C8 ALATIS bmse000299 1 C3 C3 ALATIS bmse000299 1 C4 C4 ALATIS bmse000299 1 C1 C1 ALATIS bmse000299 1 C2 C2 ALATIS bmse000299 1 H51 H51 ALATIS bmse000299 1 H50 H50 ALATIS bmse000299 1 H48 H48 ALATIS bmse000299 1 H47 H47 ALATIS bmse000299 1 H45 H45 ALATIS bmse000299 1 H46 H46 ALATIS bmse000299 1 H49 H49 ALATIS bmse000299 1 H44 H44 ALATIS bmse000299 1 H37 H37 ALATIS bmse000299 1 H38 H38 ALATIS bmse000299 1 H39 H39 ALATIS bmse000299 1 H40 H40 ALATIS bmse000299 1 H41 H41 ALATIS bmse000299 1 H42 H42 ALATIS bmse000299 1 H43 H43 ALATIS bmse000299 1 H35 H35 ALATIS bmse000299 1 H36 H36 ALATIS bmse000299 1 H34 H34 ALATIS bmse000299 1 H33 H33 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O31 C18 bmse000299 1 2 covalent SING O31 H51 bmse000299 1 3 covalent SING O27 C13 bmse000299 1 4 covalent SING O27 H50 bmse000299 1 5 covalent DOUB O32 C18 bmse000299 1 6 covalent DOUB O28 C13 bmse000299 1 7 covalent DOUB O29 C16 bmse000299 1 8 covalent DOUB O30 C17 bmse000299 1 9 covalent SING N24 C12 bmse000299 1 10 covalent SING N24 C16 bmse000299 1 11 covalent SING N24 H48 bmse000299 1 12 covalent SING N21 C7 bmse000299 1 13 covalent SING N21 C10 bmse000299 1 14 covalent SING N21 H47 bmse000299 1 15 covalent SING N20 C19 bmse000299 1 16 covalent SING N20 H45 bmse000299 1 17 covalent SING N20 H46 bmse000299 1 18 covalent SING N25 C19 bmse000299 1 19 covalent SING N25 C15 bmse000299 1 20 covalent SING N25 H49 bmse000299 1 21 covalent DOUB N26 C19 bmse000299 1 22 covalent SING N26 C17 bmse000299 1 23 covalent SING N23 C11 bmse000299 1 24 covalent DOUB N23 C14 bmse000299 1 25 covalent DOUB N22 C15 bmse000299 1 26 covalent SING N22 C8 bmse000299 1 27 covalent SING C12 C5 bmse000299 1 28 covalent SING C12 C18 bmse000299 1 29 covalent SING C12 H44 bmse000299 1 30 covalent SING C5 C6 bmse000299 1 31 covalent SING C5 H37 bmse000299 1 32 covalent SING C5 H38 bmse000299 1 33 covalent SING C6 C13 bmse000299 1 34 covalent SING C6 H39 bmse000299 1 35 covalent SING C6 H40 bmse000299 1 36 covalent SING C7 C11 bmse000299 1 37 covalent SING C7 H41 bmse000299 1 38 covalent SING C7 H42 bmse000299 1 39 covalent SING C16 C9 bmse000299 1 40 covalent SING C17 C14 bmse000299 1 41 covalent SING C15 C14 bmse000299 1 42 covalent DOUB C11 C8 bmse000299 1 43 covalent DOUB C10 C3 bmse000299 1 44 covalent SING C10 C4 bmse000299 1 45 covalent DOUB C9 C1 bmse000299 1 46 covalent SING C9 C2 bmse000299 1 47 covalent SING C8 H43 bmse000299 1 48 covalent SING C3 C1 bmse000299 1 49 covalent SING C3 H35 bmse000299 1 50 covalent DOUB C4 C2 bmse000299 1 51 covalent SING C4 H36 bmse000299 1 52 covalent SING C1 H33 bmse000299 1 53 covalent SING C2 H34 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000299 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _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_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000299 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000299 _NMR_spectrometer.ID 2 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000299 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.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 2 $Bruker_DMX_500 bmse000299 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000299 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000299 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000299 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000299 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000299 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000299 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000299 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000299 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000299 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000299 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000299 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000299 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000299 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000299 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000299 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000299 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000299 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000299 1 7 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000299 1 7 1H_13C_HMBC.list text/plain nmr/set02/transitions 'Peak list' bmse000299 1 7 1H_13C_HMBC.png image/png nmr/set02/spectra 'Spectral image' bmse000299 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 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.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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C12 C 13 58.65 0.01 1 C14 bmse000299 1 2 1 1 1 C5 C 13 31.09 0.01 1 C15 bmse000299 1 3 1 1 1 C6 C 13 37.09 0.01 1 C16 bmse000299 1 4 1 1 1 C7 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 C13 C 13 185.20 0.01 1 C19 bmse000299 1 7 1 1 1 C16 C 13 171.67 0.01 1 C20 bmse000299 1 8 1 1 1 C15 C 13 154.98 0.01 1 C23 bmse000299 1 9 1 1 1 C11 C 13 150.41 0.01 1 C24 bmse000299 1 10 1 1 1 C10 C 13 123.10 0.01 1 C25 bmse000299 1 11 1 1 1 C9 C 13 152.47 0.01 1 C27 bmse000299 1 12 1 1 1 C8 C 13 150.97 0.01 1 C28 bmse000299 1 13 1 1 1 C3 C 13 113.93 0.01 1 C29 bmse000299 1 14 1 1 1 C4 C 13 113.93 0.01 1 C30 bmse000299 1 15 1 1 1 C1 C 13 131.32 0.01 1 C31 bmse000299 1 16 1 1 1 C2 C 13 131.32 0.01 1 C32 bmse000299 1 17 1 1 1 H44 H 1 4.274 0.005 1 H40 bmse000299 1 18 1 1 1 H37 H 1 2.15 0.01 2 H41 bmse000299 1 19 1 1 1 H38 H 1 2.05 0.01 2 H42 bmse000299 1 20 1 1 1 H39 H 1 2.32 0.01 1 H43 bmse000299 1 21 1 1 1 H40 H 1 2.32 0.01 1 H44 bmse000299 1 22 1 1 1 H41 H 1 3.940 0.005 1 H45 bmse000299 1 23 1 1 1 H42 H 1 3.940 0.005 1 H46 bmse000299 1 24 1 1 1 H43 H 1 8.372 0.005 1 H47 bmse000299 1 25 1 1 1 H35 H 1 6.167 0.005 3 H48 bmse000299 1 26 1 1 1 H36 H 1 6.167 0.005 3 H49 bmse000299 1 27 1 1 1 H34 H 1 7.368 0.005 3 H50 bmse000299 1 28 1 1 1 H33 H 1 7.368 0.005 3 H51 bmse000299 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000299 1 stop_ loop_ _Peak.ID _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.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.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_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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000299 1 3 $software_3 bmse000299 1 stop_ loop_ _Peak.ID _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.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.Line_width_val _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_ 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000299 2 3 $software_3 bmse000299 2 stop_ loop_ _Peak.ID _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.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.Line_width_val _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000299 3 stop_ loop_ _Peak.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000299 4 stop_ loop_ _Peak.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000299 5 stop_ loop_ _Peak.ID _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.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.Phase_val _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000299 6 3 $software_3 bmse000299 6 stop_ loop_ _Peak.ID _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.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.Line_width_val _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_