data_bmse000296 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000296 _Entry.Title dTMP _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000296 _Entry.BMRB_internal_directory_name dTMP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000296 2 Ian Lewis ? bmse000296 3 Mark Anderson E. bmse000296 4 John Markley L. bmse000296 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000296 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-13 2006-04-13 original BMRB 'Original spectra from MMC' bmse000296 2 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000296 3 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000296 4 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000296 5 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000296 6 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000296 7 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000296 8 . . 2010-07-22 2006-04-13 update BMRB 'Removed bad 13C data and spectra' bmse000296 9 . . 2010-10-08 2006-04-13 update BMRB 'Removed empty loops for database compliance' bmse000296 10 . . 2010-11-10 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000296 11 . . 2010-11-30 2006-04-13 update BMRB 'Added 3 PDB IDs to Chem_comp_db_link' bmse000296 12 . . 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000296 13 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000296 14 . . 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000296 15 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000296 16 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000296 17 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000296 18 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000296 19 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165100 to database loop' bmse000296 20 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000296 21 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000296 22 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000296 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000296 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 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. bmse000296 1 2 T. Barrett T. ? bmse000296 1 3 D. Benson D. A. bmse000296 1 4 S. Bryant S. H. bmse000296 1 5 K. Canese K. ? bmse000296 1 6 V. Chetvenin V. ? bmse000296 1 7 D. Church D. M. bmse000296 1 8 M. DiCuccio M. ? bmse000296 1 9 R. Edgar R. ? bmse000296 1 10 S. Federhen S. ? bmse000296 1 11 L. Geer L. Y. bmse000296 1 12 W. Helmberg W. ? bmse000296 1 13 Y. Kapustin Y. ? bmse000296 1 14 D. Kenton D. L. bmse000296 1 15 O. Khovayko O. ? bmse000296 1 16 D. Lipman D. J. bmse000296 1 17 T. Madden T. L. bmse000296 1 18 D. Maglott D. R. bmse000296 1 19 J. Ostell J. ? bmse000296 1 20 K. Pruitt K. D. bmse000296 1 21 G. Schuler G. D. bmse000296 1 22 L. Schriml L. M. bmse000296 1 23 E. Sequeira E. ? bmse000296 1 24 S. Sherry S. T. bmse000296 1 25 K. Sirotkin K. ? bmse000296 1 26 A. Souvorov A. ? bmse000296 1 27 G. Starchenko G. ? bmse000296 1 28 T. Suzek T. O. bmse000296 1 29 R. Tatusov R. ? bmse000296 1 30 T. Tatusova T. A. bmse000296 1 31 L. Bagner L. ? bmse000296 1 32 E. Yaschenko E. ? bmse000296 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000296 _Assembly.ID 1 _Assembly.Name dTMP _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.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 dTMP 1 $dTMP yes native no no bmse000296 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dTMP _Entity.Sf_category entity _Entity.Sf_framecode dTMP _Entity.Entry_ID bmse000296 _Entity.ID 1 _Entity.Name dTMP _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000296 1 stop_ save_ #################### # 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 bmse000296 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.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 $dTMP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000296 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 bmse000296 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $dTMP 'chemical synthesis' bmse000296 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 bmse000296 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name dTMP _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H15 N2 O8 P' _Chem_comp.Formula_weight 322.2084610000 _Chem_comp.Formula_mono_iso_wt_nat 322.056601979 _Chem_comp.Formula_mono_iso_wt_13C 332.090150357 _Chem_comp.Formula_mono_iso_wt_15N 324.050671765 _Chem_comp.Formula_mono_iso_wt_13C_15N 334.0842201431 _Chem_comp.Image_file_name bmse000296.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000296.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 'Deoxy TMP' synonym bmse000296 1 "Deoxythymidine 5'-phosphate" synonym bmse000296 1 'Thymidine monophosphate' synonym bmse000296 1 "Thymidine 5'-phosphate" synonym bmse000296 1 'Deoxyribosylthymine monophosphate' synonym bmse000296 1 5-Methyl-dUMP synonym bmse000296 1 'Thymidine mononucleotide' synonym bmse000296 1 'Thymidine phosphate' synonym bmse000296 1 dTMP synonym bmse000296 1 "Thymidine 5'-phosphoric acid" synonym bmse000296 1 'Deoxythymidine monophosphate' synonym bmse000296 1 'TMP (VAN)' synonym bmse000296 1 5'-TMP synonym bmse000296 1 "Thymidine-5'-monophosphoric acid" synonym bmse000296 1 "5'-Thymidylic acid" synonym bmse000296 1 "Deoxythymidine 5'-monophosphate" synonym bmse000296 1 'Deoxythymidylic acid' synonym bmse000296 1 "2'-Deoxythymidine 5'-monophosphate" synonym bmse000296 1 'Thymidine, mono(dihydrogen phosphate) (ester)' synonym bmse000296 1 "Thymidine 5'-monophosphate" synonym bmse000296 1 'THYMIDYLIC ACID' synonym bmse000296 1 'Deoxythymydilic acid' synonym bmse000296 1 5'-dTMP synonym bmse000296 1 'Thymidylic acid' synonym bmse000296 1 Thymidylate synonym bmse000296 1 'TMP (nucleotide)' synonym bmse000296 1 stop_ loop_ _Chem_comp_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/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 ; INCHI na na bmse000296 1 InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 INCHI ALATIS 3.003 bmse000296 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID '[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid' IUPAC bmse000296 1 ; [(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid ; IUPAC_TRADITIONAL bmse000296 1 ; [(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid ; IUPAC_OPENEYE bmse000296 1 ; [(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid ; IUPAC_CAS bmse000296 1 '[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid' IUPAC_SYSTEMATIC bmse000296 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O bmse000296 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.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 P21 P 6.4021 -3.1217 1 bmse000296 1 O19 O 5.8144 -2.3126 2 bmse000296 1 O16 O 7.2112 -2.5339 3 bmse000296 1 O17 O 6.9899 -3.9307 4 bmse000296 1 O13 O 2.6443 -2.4172 5 bmse000296 1 O20 O 4.5411 -0.6571 6 bmse000296 1 O18 O 5.5931 -3.7095 7 bmse000296 1 O15 O 2.0000 0.9307 8 bmse000296 1 O14 O 3.7321 3.9307 9 bmse000296 1 N12 N 3.7321 0.9307 10 bmse000296 1 N11 N 2.8660 2.4307 11 bmse000296 1 C4 C 4.8198 -2.4172 12 bmse000296 1 C1 C 5.4641 2.9307 13 bmse000296 1 C8 C 3.7321 -0.0693 14 bmse000296 1 C7 C 4.2321 -1.6082 15 bmse000296 1 C6 C 3.2321 -1.6082 16 bmse000296 1 C2 C 2.9230 -0.6571 17 bmse000296 1 C10 C 2.8660 1.4307 18 bmse000296 1 C9 C 3.7321 2.9307 19 bmse000296 1 C5 C 4.5981 2.4307 20 bmse000296 1 C3 C 4.5981 1.4307 21 bmse000296 1 H35 H 7.1464 -1.9173 22 bmse000296 1 H36 H 7.6065 -3.8659 23 bmse000296 1 H34 H 2.0277 -2.3524 24 bmse000296 1 H33 H 2.3291 2.7407 25 bmse000296 1 H28 H 4.2626 -2.6890 26 bmse000296 1 H29 H 4.9907 -3.0132 27 bmse000296 1 H22 H 5.1541 3.4676 28 bmse000296 1 H23 H 6.0010 3.2407 29 bmse000296 1 H24 H 5.7741 2.3937 30 bmse000296 1 H32 H 4.2845 0.2122 31 bmse000296 1 H31 H 4.8444 -1.5112 32 bmse000296 1 H30 H 3.5135 -2.1606 33 bmse000296 1 H25 H 2.6130 -0.1202 34 bmse000296 1 H26 H 2.3566 -0.9093 35 bmse000296 1 H27 H 5.1350 1.1207 36 bmse000296 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P21 P1 BMRB bmse000296 1 O19 O2 BMRB bmse000296 1 O16 O3 BMRB bmse000296 1 O17 O4 BMRB bmse000296 1 O13 O5 BMRB bmse000296 1 O20 O6 BMRB bmse000296 1 O18 O7 BMRB bmse000296 1 O15 O8 BMRB bmse000296 1 O14 O9 BMRB bmse000296 1 N12 N10 BMRB bmse000296 1 N11 N11 BMRB bmse000296 1 C4 C12 BMRB bmse000296 1 C1 C13 BMRB bmse000296 1 C8 C14 BMRB bmse000296 1 C7 C15 BMRB bmse000296 1 C6 C16 BMRB bmse000296 1 C2 C17 BMRB bmse000296 1 C10 C18 BMRB bmse000296 1 C9 C19 BMRB bmse000296 1 C5 C20 BMRB bmse000296 1 C3 C21 BMRB bmse000296 1 H35 H22 BMRB bmse000296 1 H36 H23 BMRB bmse000296 1 H34 H24 BMRB bmse000296 1 H33 H25 BMRB bmse000296 1 H28 H26 BMRB bmse000296 1 H29 H27 BMRB bmse000296 1 H22 H28 BMRB bmse000296 1 H23 H29 BMRB bmse000296 1 H24 H30 BMRB bmse000296 1 H32 H31 BMRB bmse000296 1 H31 H32 BMRB bmse000296 1 H30 H33 BMRB bmse000296 1 H25 H34 BMRB bmse000296 1 H26 H35 BMRB bmse000296 1 H27 H36 BMRB bmse000296 1 P21 P21 ALATIS bmse000296 1 O19 O19 ALATIS bmse000296 1 O16 O16 ALATIS bmse000296 1 O17 O17 ALATIS bmse000296 1 O13 O13 ALATIS bmse000296 1 O20 O20 ALATIS bmse000296 1 O18 O18 ALATIS bmse000296 1 O15 O15 ALATIS bmse000296 1 O14 O14 ALATIS bmse000296 1 N12 N12 ALATIS bmse000296 1 N11 N11 ALATIS bmse000296 1 C4 C4 ALATIS bmse000296 1 C1 C1 ALATIS bmse000296 1 C8 C8 ALATIS bmse000296 1 C7 C7 ALATIS bmse000296 1 C6 C6 ALATIS bmse000296 1 C2 C2 ALATIS bmse000296 1 C10 C10 ALATIS bmse000296 1 C9 C9 ALATIS bmse000296 1 C5 C5 ALATIS bmse000296 1 C3 C3 ALATIS bmse000296 1 H35 H35 ALATIS bmse000296 1 H36 H36 ALATIS bmse000296 1 H34 H34 ALATIS bmse000296 1 H33 H33 ALATIS bmse000296 1 H28 H28 ALATIS bmse000296 1 H29 H29 ALATIS bmse000296 1 H22 H22 ALATIS bmse000296 1 H23 H23 ALATIS bmse000296 1 H24 H24 ALATIS bmse000296 1 H32 H32 ALATIS bmse000296 1 H31 H31 ALATIS bmse000296 1 H30 H30 ALATIS bmse000296 1 H25 H25 ALATIS bmse000296 1 H26 H26 ALATIS bmse000296 1 H27 H27 ALATIS bmse000296 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING P21 O19 bmse000296 1 2 covalent SING P21 O16 bmse000296 1 3 covalent SING P21 O17 bmse000296 1 4 covalent DOUB P21 O18 bmse000296 1 5 covalent SING O19 C4 bmse000296 1 6 covalent SING O16 H35 bmse000296 1 7 covalent SING O17 H36 bmse000296 1 8 covalent SING C6 O13 bmse000296 1 9 covalent SING O13 H34 bmse000296 1 10 covalent SING O20 C8 bmse000296 1 11 covalent SING O20 C7 bmse000296 1 12 covalent DOUB O15 C10 bmse000296 1 13 covalent DOUB O14 C9 bmse000296 1 14 covalent SING C8 N12 bmse000296 1 15 covalent SING N12 C10 bmse000296 1 16 covalent SING N12 C3 bmse000296 1 17 covalent SING N11 C10 bmse000296 1 18 covalent SING N11 C9 bmse000296 1 19 covalent SING N11 H33 bmse000296 1 20 covalent SING C7 C4 bmse000296 1 21 covalent SING C4 H28 bmse000296 1 22 covalent SING C4 H29 bmse000296 1 23 covalent SING C1 C5 bmse000296 1 24 covalent SING C1 H22 bmse000296 1 25 covalent SING C1 H23 bmse000296 1 26 covalent SING C1 H24 bmse000296 1 27 covalent SING C8 C2 bmse000296 1 28 covalent SING C8 H32 bmse000296 1 29 covalent SING C7 C6 bmse000296 1 30 covalent SING C7 H31 bmse000296 1 31 covalent SING C6 C2 bmse000296 1 32 covalent SING C6 H30 bmse000296 1 33 covalent SING C2 H25 bmse000296 1 34 covalent SING C2 H26 bmse000296 1 35 covalent SING C9 C5 bmse000296 1 36 covalent DOUB C5 C3 bmse000296 1 37 covalent SING C3 H27 bmse000296 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165100 sid dTMP 'matching entry' bmse000296 1 no PubChem 152914 sid dTMP 'matching entry' bmse000296 1 no PubChem 3655 sid dTMP 'matching entry' bmse000296 1 no PubChem 9700 cid dTMP 'matching entry' bmse000296 1 no KEGG C00364 'compound ID' dTMP 'matching entry' bmse000296 1 no ChemIDplus 000365071 ? dTMP 'matching entry' bmse000296 1 no 'CAS Registry' 365-07-1 'registry number' dTMP 'matching entry' bmse000296 1 no PDB DT 'Chemical Component' dTMP 'matching entry' bmse000296 1 no PDB T 'Chemical Component' dTMP 'matching entry' bmse000296 1 no PDB TMP 'Chemical Component' dTMP 'matching entry' bmse000296 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000296 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000296 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.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 dTMP 'natural abundance' 1 $dTMP Solute 100 mM Sigma dTMP T9625 bmse000296 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000296 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000296 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000296 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000296 1 stop_ save_ ####################### # 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 bmse000296 _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 bmse000296 1 temperature 298 K bmse000296 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000296 _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' bmse000296 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000296 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000296 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000296 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000296 2 Processing bmse000296 2 'Data analysis' bmse000296 2 'Peak picking' bmse000296 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000296 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000296 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000296 3 'Peak picking' bmse000296 3 stop_ save_ ######################### # 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 bmse000296 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000296 _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 bmse000296 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000296 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000296 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000296 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000296 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000296 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000296 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000296 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000296 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000296 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000296 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000296 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000296 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000296 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000296 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000296 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000296 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 bmse000296 _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 bmse000296 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000296 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 bmse000296 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000296 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 bmse000296 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000296 1 2 bmse000296 1 3 bmse000296 1 4 bmse000296 1 5 bmse000296 1 6 bmse000296 1 7 bmse000296 1 8 bmse000296 1 9 bmse000296 1 10 bmse000296 1 11 bmse000296 1 12 bmse000296 1 13 bmse000296 1 14 bmse000296 1 15 bmse000296 1 16 bmse000296 1 17 bmse000296 1 18 bmse000296 1 19 bmse000296 1 20 bmse000296 1 21 bmse000296 1 22 bmse000296 1 23 bmse000296 1 24 bmse000296 1 25 bmse000296 1 26 bmse000296 1 27 bmse000296 1 28 bmse000296 1 29 bmse000296 1 30 bmse000296 1 31 bmse000296 1 32 bmse000296 1 33 bmse000296 1 34 bmse000296 1 35 bmse000296 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2.83 Height bmse000296 1 2 0.98 Height bmse000296 1 3 2.06 Height bmse000296 1 4 0.99 Height bmse000296 1 5 1.30 Height bmse000296 1 6 1.33 Height bmse000296 1 7 1.44 Height bmse000296 1 8 2.18 Height bmse000296 1 9 1.98 Height bmse000296 1 10 0.53 Height bmse000296 1 11 3.56 Height bmse000296 1 12 5.31 Height bmse000296 1 13 4.06 Height bmse000296 1 14 4.99 Height bmse000296 1 15 3.64 Height bmse000296 1 16 4.01 Height bmse000296 1 17 5.32 Height bmse000296 1 18 2.56 Height bmse000296 1 19 1.46 Height bmse000296 1 20 4.43 Height bmse000296 1 21 4.30 Height bmse000296 1 22 1.84 Height bmse000296 1 23 2.40 Height bmse000296 1 24 1.88 Height bmse000296 1 25 12.50 Height bmse000296 1 26 3.11 Height bmse000296 1 27 1.37 Height bmse000296 1 28 1.52 Height bmse000296 1 29 0.72 Height bmse000296 1 30 2.23 Height bmse000296 1 31 5.04 Height bmse000296 1 32 4.96 Height bmse000296 1 33 2.22 Height bmse000296 1 34 0.76 Height bmse000296 1 35 1.11 Height bmse000296 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.7178 bmse000296 1 2 1 6.3400 bmse000296 1 3 1 6.3228 bmse000296 1 4 1 6.3055 bmse000296 1 5 1 4.5635 bmse000296 1 6 1 4.5553 bmse000296 1 7 1 4.1491 bmse000296 1 8 1 4.0093 bmse000296 1 9 1 4.0000 bmse000296 1 10 1 3.9604 bmse000296 1 11 1 3.7959 bmse000296 1 12 1 3.7852 bmse000296 1 13 1 3.7737 bmse000296 1 14 1 3.6618 bmse000296 1 15 1 3.6515 bmse000296 1 16 1 3.4584 bmse000296 1 17 1 3.4471 bmse000296 1 18 1 3.3443 bmse000296 1 19 1 3.3222 bmse000296 1 20 1 3.0406 bmse000296 1 21 1 3.0296 bmse000296 1 22 1 2.3915 bmse000296 1 23 1 2.3785 bmse000296 1 24 1 2.3620 bmse000296 1 25 1 1.9205 bmse000296 1 26 1 1.7683 bmse000296 1 27 1 1.6269 bmse000296 1 28 1 1.5958 bmse000296 1 29 1 1.3883 bmse000296 1 30 1 1.3569 bmse000296 1 31 1 1.3316 bmse000296 1 32 1 1.3102 bmse000296 1 33 1 1.2847 bmse000296 1 34 1 1.2534 bmse000296 1 35 1 1.1528 bmse000296 1 stop_ save_ save_spectral_peak_HH_TOCSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HH_TOCSY _Spectral_peak_list.Entry_ID bmse000296 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D [1H,1H]-TOCSY' _Spectral_peak_list.Number_of_spectral_dimensions 2 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 bmse000296 2 2 H 1 'Full H' 3521.12676056338 bmse000296 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000296 2 3 $software_3 bmse000296 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000296 2 2 bmse000296 2 3 bmse000296 2 4 bmse000296 2 5 bmse000296 2 6 bmse000296 2 7 bmse000296 2 8 bmse000296 2 9 bmse000296 2 10 bmse000296 2 11 bmse000296 2 12 bmse000296 2 13 bmse000296 2 14 bmse000296 2 15 bmse000296 2 16 bmse000296 2 17 bmse000296 2 18 bmse000296 2 19 bmse000296 2 20 bmse000296 2 21 bmse000296 2 22 bmse000296 2 23 bmse000296 2 24 bmse000296 2 25 bmse000296 2 26 bmse000296 2 27 bmse000296 2 28 bmse000296 2 29 bmse000296 2 30 bmse000296 2 31 bmse000296 2 32 bmse000296 2 33 bmse000296 2 34 bmse000296 2 35 bmse000296 2 36 bmse000296 2 37 bmse000296 2 38 bmse000296 2 39 bmse000296 2 40 bmse000296 2 41 bmse000296 2 42 bmse000296 2 43 bmse000296 2 44 bmse000296 2 45 bmse000296 2 46 bmse000296 2 47 bmse000296 2 48 bmse000296 2 49 bmse000296 2 50 bmse000296 2 51 bmse000296 2 52 bmse000296 2 53 bmse000296 2 54 bmse000296 2 55 bmse000296 2 56 bmse000296 2 57 bmse000296 2 58 bmse000296 2 59 bmse000296 2 60 bmse000296 2 61 bmse000296 2 62 bmse000296 2 63 bmse000296 2 64 bmse000296 2 65 bmse000296 2 66 bmse000296 2 67 bmse000296 2 68 bmse000296 2 69 bmse000296 2 70 bmse000296 2 71 bmse000296 2 72 bmse000296 2 73 bmse000296 2 74 bmse000296 2 75 bmse000296 2 76 bmse000296 2 77 bmse000296 2 78 bmse000296 2 79 bmse000296 2 80 bmse000296 2 81 bmse000296 2 82 bmse000296 2 83 bmse000296 2 84 bmse000296 2 85 bmse000296 2 86 bmse000296 2 87 bmse000296 2 88 bmse000296 2 89 bmse000296 2 90 bmse000296 2 91 bmse000296 2 92 bmse000296 2 93 bmse000296 2 94 bmse000296 2 95 bmse000296 2 96 bmse000296 2 97 bmse000296 2 98 bmse000296 2 99 bmse000296 2 100 bmse000296 2 101 bmse000296 2 102 bmse000296 2 103 bmse000296 2 104 bmse000296 2 105 bmse000296 2 106 bmse000296 2 107 bmse000296 2 108 bmse000296 2 109 bmse000296 2 110 bmse000296 2 111 bmse000296 2 112 bmse000296 2 113 bmse000296 2 114 bmse000296 2 115 bmse000296 2 116 bmse000296 2 117 bmse000296 2 118 bmse000296 2 119 bmse000296 2 120 bmse000296 2 121 bmse000296 2 122 bmse000296 2 123 bmse000296 2 124 bmse000296 2 125 bmse000296 2 126 bmse000296 2 127 bmse000296 2 128 bmse000296 2 129 bmse000296 2 130 bmse000296 2 131 bmse000296 2 132 bmse000296 2 133 bmse000296 2 134 bmse000296 2 135 bmse000296 2 136 bmse000296 2 137 bmse000296 2 138 bmse000296 2 139 bmse000296 2 140 bmse000296 2 141 bmse000296 2 142 bmse000296 2 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.723858e+07 Height bmse000296 2 1 9.771646e+07 Volume bmse000296 2 2 3.463342e+06 Height bmse000296 2 2 1.891118e+07 Volume bmse000296 2 3 2.500822e+06 Height bmse000296 2 3 1.816808e+07 Volume bmse000296 2 4 2.058094e+06 Height bmse000296 2 4 1.745332e+07 Volume bmse000296 2 5 4.645624e+06 Height bmse000296 2 5 2.482711e+07 Volume bmse000296 2 6 2.345081e+06 Height bmse000296 2 6 2.024429e+07 Volume bmse000296 2 7 3.860011e+06 Height bmse000296 2 7 2.787780e+07 Volume bmse000296 2 8 2.371785e+06 Height bmse000296 2 8 1.583863e+07 Volume bmse000296 2 9 1.862070e+06 Height bmse000296 2 9 1.447789e+07 Volume bmse000296 2 10 5.941681e+05 Height bmse000296 2 10 1.011420e+06 Volume bmse000296 2 11 1.073490e+08 Height bmse000296 2 11 5.753390e+08 Volume bmse000296 2 12 2.367932e+06 Height bmse000296 2 12 2.889166e+07 Volume bmse000296 2 13 2.419463e+06 Height bmse000296 2 13 1.526222e+07 Volume bmse000296 2 14 1.586270e+06 Height bmse000296 2 14 1.159094e+07 Volume bmse000296 2 15 3.707911e+06 Height bmse000296 2 15 4.659855e+07 Volume bmse000296 2 16 8.941874e+05 Height bmse000296 2 16 6.468562e+06 Volume bmse000296 2 17 1.549492e+06 Height bmse000296 2 17 1.076476e+07 Volume bmse000296 2 18 2.917257e+06 Height bmse000296 2 18 2.095292e+07 Volume bmse000296 2 19 8.389025e+06 Height bmse000296 2 19 8.405496e+07 Volume bmse000296 2 20 1.204288e+06 Height bmse000296 2 20 8.772985e+06 Volume bmse000296 2 21 1.777473e+06 Height bmse000296 2 21 4.201278e+07 Volume bmse000296 2 22 3.798856e+05 Height bmse000296 2 22 1.016539e+06 Volume bmse000296 2 23 4.898794e+06 Height bmse000296 2 23 5.342268e+07 Volume bmse000296 2 24 1.087469e+07 Height bmse000296 2 24 1.380977e+08 Volume bmse000296 2 25 1.059433e+06 Height bmse000296 2 25 2.348939e+06 Volume bmse000296 2 26 8.038917e+05 Height bmse000296 2 26 1.078204e+07 Volume bmse000296 2 27 1.499487e+06 Height bmse000296 2 27 1.406036e+07 Volume bmse000296 2 28 2.972791e+07 Height bmse000296 2 28 3.287729e+08 Volume bmse000296 2 29 1.697359e+07 Height bmse000296 2 29 1.804540e+08 Volume bmse000296 2 30 5.360085e+05 Height bmse000296 2 30 1.687539e+07 Volume bmse000296 2 31 5.252274e+05 Height bmse000296 2 31 3.469166e+06 Volume bmse000296 2 32 4.082409e+05 Height bmse000296 2 32 1.001859e+06 Volume bmse000296 2 33 3.371398e+05 Height bmse000296 2 33 6.515638e+05 Volume bmse000296 2 34 2.992076e+05 Height bmse000296 2 34 2.896674e+05 Volume bmse000296 2 35 1.597486e+07 Height bmse000296 2 35 1.760509e+08 Volume bmse000296 2 36 2.967760e+07 Height bmse000296 2 36 3.343350e+08 Volume bmse000296 2 37 3.844923e+05 Height bmse000296 2 37 1.980764e+06 Volume bmse000296 2 38 4.104882e+05 Height bmse000296 2 38 2.726201e+06 Volume bmse000296 2 39 4.015567e+05 Height bmse000296 2 39 2.038399e+06 Volume bmse000296 2 40 3.634765e+05 Height bmse000296 2 40 2.556054e+06 Volume bmse000296 2 41 3.048802e+07 Height bmse000296 2 41 3.212672e+08 Volume bmse000296 2 42 1.585560e+07 Height bmse000296 2 42 1.788879e+08 Volume bmse000296 2 43 4.374310e+05 Height bmse000296 2 43 3.027726e+06 Volume bmse000296 2 44 3.022552e+05 Height bmse000296 2 44 2.944975e+05 Volume bmse000296 2 45 2.824375e+06 Height bmse000296 2 45 1.978743e+07 Volume bmse000296 2 46 1.358026e+06 Height bmse000296 2 46 3.753220e+07 Volume bmse000296 2 47 2.251553e+06 Height bmse000296 2 47 3.295275e+07 Volume bmse000296 2 48 2.105576e+06 Height bmse000296 2 48 3.876417e+07 Volume bmse000296 2 49 9.699690e+05 Height bmse000296 2 49 1.481010e+07 Volume bmse000296 2 50 3.388502e+06 Height bmse000296 2 50 6.245593e+07 Volume bmse000296 2 51 7.151506e+05 Height bmse000296 2 51 1.356209e+07 Volume bmse000296 2 52 9.849284e+05 Height bmse000296 2 52 1.763549e+07 Volume bmse000296 2 53 1.454546e+06 Height bmse000296 2 53 1.329336e+07 Volume bmse000296 2 54 2.699457e+07 Height bmse000296 2 54 3.292216e+08 Volume bmse000296 2 55 1.402881e+07 Height bmse000296 2 55 1.708033e+08 Volume bmse000296 2 56 3.398166e+05 Height bmse000296 2 56 6.139692e+05 Volume bmse000296 2 57 1.881048e+06 Height bmse000296 2 57 1.903629e+07 Volume bmse000296 2 58 2.849974e+06 Height bmse000296 2 58 2.947090e+07 Volume bmse000296 2 59 5.336937e+05 Height bmse000296 2 59 3.776427e+06 Volume bmse000296 2 60 1.365460e+07 Height bmse000296 2 60 1.522065e+08 Volume bmse000296 2 61 3.181615e+05 Height bmse000296 2 61 3.034690e+05 Volume bmse000296 2 62 1.599943e+06 Height bmse000296 2 62 2.741674e+07 Volume bmse000296 2 63 2.132810e+06 Height bmse000296 2 63 2.043180e+07 Volume bmse000296 2 64 1.129711e+06 Height bmse000296 2 64 6.856178e+06 Volume bmse000296 2 65 1.510389e+06 Height bmse000296 2 65 2.238849e+07 Volume bmse000296 2 66 1.602978e+06 Height bmse000296 2 66 4.003578e+06 Volume bmse000296 2 67 6.900087e+07 Height bmse000296 2 67 3.845016e+08 Volume bmse000296 2 68 2.299382e+06 Height bmse000296 2 68 2.345728e+07 Volume bmse000296 2 69 7.407944e+05 Height bmse000296 2 69 1.561391e+08 Volume bmse000296 2 70 4.682474e+06 Height bmse000296 2 70 4.651308e+07 Volume bmse000296 2 71 2.552170e+06 Height bmse000296 2 71 2.350474e+07 Volume bmse000296 2 72 1.034061e+07 Height bmse000296 2 72 1.413766e+08 Volume bmse000296 2 73 2.455298e+06 Height bmse000296 2 73 3.185565e+07 Volume bmse000296 2 74 6.547750e+05 Height bmse000296 2 74 2.425321e+07 Volume bmse000296 2 75 2.068980e+06 Height bmse000296 2 75 2.478772e+07 Volume bmse000296 2 76 3.112798e+06 Height bmse000296 2 76 3.368496e+07 Volume bmse000296 2 77 5.358062e+06 Height bmse000296 2 77 6.498132e+07 Volume bmse000296 2 78 1.801775e+06 Height bmse000296 2 78 2.277650e+07 Volume bmse000296 2 79 8.737438e+06 Height bmse000296 2 79 1.207555e+08 Volume bmse000296 2 80 2.198556e+06 Height bmse000296 2 80 2.931533e+07 Volume bmse000296 2 81 2.669090e+06 Height bmse000296 2 81 4.845547e+07 Volume bmse000296 2 82 1.348726e+06 Height bmse000296 2 82 3.216504e+07 Volume bmse000296 2 83 7.978958e+05 Height bmse000296 2 83 8.099752e+06 Volume bmse000296 2 84 1.422398e+06 Height bmse000296 2 84 1.392139e+07 Volume bmse000296 2 85 1.483981e+06 Height bmse000296 2 85 1.539282e+07 Volume bmse000296 2 86 1.256218e+06 Height bmse000296 2 86 1.257895e+07 Volume bmse000296 2 87 3.486724e+06 Height bmse000296 2 87 4.578725e+07 Volume bmse000296 2 88 1.009945e+06 Height bmse000296 2 88 1.270665e+07 Volume bmse000296 2 89 8.814391e+05 Height bmse000296 2 89 9.770241e+06 Volume bmse000296 2 90 1.671616e+06 Height bmse000296 2 90 1.596624e+07 Volume bmse000296 2 91 1.646047e+06 Height bmse000296 2 91 1.610925e+07 Volume bmse000296 2 92 1.321754e+06 Height bmse000296 2 92 1.343082e+07 Volume bmse000296 2 93 3.807494e+06 Height bmse000296 2 93 4.913415e+07 Volume bmse000296 2 94 1.074126e+06 Height bmse000296 2 94 1.362104e+07 Volume bmse000296 2 95 4.240029e+05 Height bmse000296 2 95 1.885516e+06 Volume bmse000296 2 96 9.945226e+05 Height bmse000296 2 96 6.930459e+06 Volume bmse000296 2 97 1.044783e+06 Height bmse000296 2 97 1.004739e+07 Volume bmse000296 2 98 4.851143e+05 Height bmse000296 2 98 2.591657e+06 Volume bmse000296 2 99 1.335660e+06 Height bmse000296 2 99 1.309252e+07 Volume bmse000296 2 100 3.234533e+05 Height bmse000296 2 100 6.023659e+05 Volume bmse000296 2 101 1.425881e+06 Height bmse000296 2 101 4.009831e+07 Volume bmse000296 2 102 3.739850e+06 Height bmse000296 2 102 8.027846e+07 Volume bmse000296 2 103 3.525922e+06 Height bmse000296 2 103 7.873042e+07 Volume bmse000296 2 104 1.672973e+06 Height bmse000296 2 104 2.475416e+07 Volume bmse000296 2 105 4.737258e+06 Height bmse000296 2 105 1.235478e+08 Volume bmse000296 2 106 1.201358e+06 Height bmse000296 2 106 2.074928e+07 Volume bmse000296 2 107 3.062903e+06 Height bmse000296 2 107 3.992196e+07 Volume bmse000296 2 108 8.608517e+06 Height bmse000296 2 108 1.095677e+08 Volume bmse000296 2 109 7.901936e+06 Height bmse000296 2 109 1.054229e+08 Volume bmse000296 2 110 3.773952e+06 Height bmse000296 2 110 4.911191e+07 Volume bmse000296 2 111 1.060233e+07 Height bmse000296 2 111 1.636909e+08 Volume bmse000296 2 112 2.599590e+06 Height bmse000296 2 112 3.852282e+07 Volume bmse000296 2 113 2.913614e+06 Height bmse000296 2 113 3.718225e+07 Volume bmse000296 2 114 8.378044e+06 Height bmse000296 2 114 1.089053e+08 Volume bmse000296 2 115 7.650674e+06 Height bmse000296 2 115 1.289632e+08 Volume bmse000296 2 116 3.646056e+06 Height bmse000296 2 116 6.324807e+07 Volume bmse000296 2 117 1.032608e+07 Height bmse000296 2 117 1.601190e+08 Volume bmse000296 2 118 2.455660e+06 Height bmse000296 2 118 4.786151e+07 Volume bmse000296 2 119 1.123443e+06 Height bmse000296 2 119 1.223894e+07 Volume bmse000296 2 120 3.409791e+06 Height bmse000296 2 120 4.162808e+07 Volume bmse000296 2 121 3.080607e+06 Height bmse000296 2 121 4.208887e+07 Volume bmse000296 2 122 1.516375e+06 Height bmse000296 2 122 2.100269e+07 Volume bmse000296 2 123 4.158667e+06 Height bmse000296 2 123 6.349202e+07 Volume bmse000296 2 124 9.996729e+05 Height bmse000296 2 124 1.544655e+07 Volume bmse000296 2 125 3.056186e+05 Height bmse000296 2 125 2.997869e+05 Volume bmse000296 2 126 9.725128e+05 Height bmse000296 2 126 7.400330e+06 Volume bmse000296 2 127 8.484411e+05 Height bmse000296 2 127 9.468304e+06 Volume bmse000296 2 128 4.429132e+05 Height bmse000296 2 128 3.447708e+06 Volume bmse000296 2 129 1.169826e+06 Height bmse000296 2 129 1.170379e+07 Volume bmse000296 2 130 3.095214e+05 Height bmse000296 2 130 2.955618e+05 Volume bmse000296 2 131 5.252439e+05 Height bmse000296 2 131 6.032358e+06 Volume bmse000296 2 132 1.593174e+06 Height bmse000296 2 132 2.411982e+07 Volume bmse000296 2 133 1.647398e+06 Height bmse000296 2 133 2.517429e+07 Volume bmse000296 2 134 9.259932e+05 Height bmse000296 2 134 1.416601e+07 Volume bmse000296 2 135 2.180323e+06 Height bmse000296 2 135 4.116208e+07 Volume bmse000296 2 136 6.383902e+05 Height bmse000296 2 136 1.228765e+07 Volume bmse000296 2 137 4.337305e+05 Height bmse000296 2 137 6.032911e+06 Volume bmse000296 2 138 1.331081e+06 Height bmse000296 2 138 2.649890e+07 Volume bmse000296 2 139 1.377335e+06 Height bmse000296 2 139 2.803278e+07 Volume bmse000296 2 140 7.811552e+05 Height bmse000296 2 140 1.688855e+07 Volume bmse000296 2 141 1.808151e+06 Height bmse000296 2 141 4.505438e+07 Volume bmse000296 2 142 5.413349e+05 Height bmse000296 2 142 8.546933e+06 Volume bmse000296 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Line_width_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.723 2.404 bmse000296 2 1 2 7.723 2.722 bmse000296 2 2 1 1.925 2.173 bmse000296 2 2 2 7.723 2.968 bmse000296 2 3 1 4.566 2.341 bmse000296 2 3 2 6.344 2.951 bmse000296 2 4 1 2.380 2.266 bmse000296 2 4 2 6.343 3.427 bmse000296 2 5 1 6.327 2.214 bmse000296 2 5 2 6.328 2.718 bmse000296 2 6 1 4.566 2.271 bmse000296 2 6 2 6.328 3.437 bmse000296 2 7 1 2.380 2.329 bmse000296 2 7 2 6.328 2.940 bmse000296 2 8 1 4.566 2.380 bmse000296 2 8 2 6.311 2.768 bmse000296 2 9 1 2.379 2.304 bmse000296 2 9 2 6.312 3.033 bmse000296 2 10 1 4.918 1.502 bmse000296 2 10 2 4.807 3.379 bmse000296 2 11 1 4.810 2.264 bmse000296 2 11 2 4.809 2.740 bmse000296 2 12 1 6.328 2.117 bmse000296 2 12 2 4.565 8.071 bmse000296 2 13 1 4.566 2.180 bmse000296 2 13 2 4.565 3.454 bmse000296 2 14 1 4.157 2.113 bmse000296 2 14 2 4.565 3.893 bmse000296 2 15 1 2.380 2.167 bmse000296 2 15 2 4.565 7.296 bmse000296 2 16 1 4.010 2.377 bmse000296 2 16 2 4.564 3.880 bmse000296 2 17 1 4.566 2.149 bmse000296 2 17 2 4.156 3.888 bmse000296 2 18 1 4.157 2.193 bmse000296 2 18 2 4.155 3.625 bmse000296 2 19 1 4.010 2.474 bmse000296 2 19 2 4.156 4.129 bmse000296 2 20 1 2.380 2.216 bmse000296 2 20 2 4.156 3.910 bmse000296 2 21 1 3.996 2.211 bmse000296 2 21 2 4.043 5.734 bmse000296 2 22 1 4.564 1.922 bmse000296 2 22 2 4.008 5.507 bmse000296 2 23 1 4.156 2.126 bmse000296 2 23 2 4.011 5.295 bmse000296 2 24 1 4.011 2.422 bmse000296 2 24 2 4.012 5.086 bmse000296 2 25 1 4.023 2.346 bmse000296 2 25 2 3.975 0.000 bmse000296 2 26 1 3.956 2.272 bmse000296 2 26 2 3.962 8.110 bmse000296 2 27 1 3.283 2.405 bmse000296 2 27 2 3.954 4.985 bmse000296 2 28 1 3.451 2.278 bmse000296 2 28 2 3.790 5.070 bmse000296 2 29 1 3.788 2.128 bmse000296 2 29 2 3.789 5.606 bmse000296 2 30 1 3.651 3.934 bmse000296 2 30 2 3.774 2.634 bmse000296 2 31 1 3.586 2.690 bmse000296 2 31 2 3.773 2.725 bmse000296 2 32 1 3.334 2.145 bmse000296 2 32 2 3.773 3.039 bmse000296 2 33 1 3.254 3.716 bmse000296 2 33 2 3.774 2.833 bmse000296 2 34 1 3.050 3.230 bmse000296 2 34 2 3.771 3.000 bmse000296 2 35 1 3.668 2.269 bmse000296 2 35 2 3.667 5.214 bmse000296 2 36 1 3.039 2.315 bmse000296 2 36 2 3.667 5.131 bmse000296 2 37 1 3.219 3.245 bmse000296 2 37 2 3.650 2.709 bmse000296 2 38 1 3.176 2.498 bmse000296 2 38 2 3.650 3.077 bmse000296 2 39 1 2.917 2.687 bmse000296 2 39 2 3.652 3.057 bmse000296 2 40 1 2.861 3.983 bmse000296 2 40 2 3.652 3.026 bmse000296 2 41 1 3.788 2.153 bmse000296 2 41 2 3.453 5.153 bmse000296 2 42 1 3.452 2.305 bmse000296 2 42 2 3.454 5.496 bmse000296 2 43 1 3.592 2.565 bmse000296 2 43 2 3.435 4.390 bmse000296 2 44 1 3.932 2.793 bmse000296 2 44 2 3.435 2.425 bmse000296 2 45 1 3.341 2.305 bmse000296 2 45 2 3.349 3.362 bmse000296 2 46 1 3.327 2.365 bmse000296 2 46 2 3.324 8.926 bmse000296 2 47 1 1.924 2.241 bmse000296 2 47 2 3.326 6.087 bmse000296 2 48 1 1.761 2.311 bmse000296 2 48 2 3.325 6.415 bmse000296 2 49 1 1.616 2.299 bmse000296 2 49 2 3.324 6.275 bmse000296 2 50 1 1.326 2.783 bmse000296 2 50 2 3.326 5.623 bmse000296 2 51 1 1.149 2.770 bmse000296 2 51 2 3.324 5.667 bmse000296 2 52 1 3.298 2.434 bmse000296 2 52 2 3.295 5.959 bmse000296 2 53 1 3.953 2.066 bmse000296 2 53 2 3.285 5.234 bmse000296 2 54 1 3.668 2.300 bmse000296 2 54 2 3.041 5.526 bmse000296 2 55 1 3.039 2.325 bmse000296 2 55 2 3.041 5.316 bmse000296 2 56 1 3.537 1.694 bmse000296 2 56 2 3.026 4.064 bmse000296 2 57 1 6.328 2.028 bmse000296 2 57 2 2.383 4.778 bmse000296 2 58 1 4.566 2.181 bmse000296 2 58 2 2.383 4.597 bmse000296 2 59 1 4.157 1.890 bmse000296 2 59 2 2.383 4.807 bmse000296 2 60 1 2.380 2.209 bmse000296 2 60 2 2.383 4.698 bmse000296 2 61 1 2.086 2.438 bmse000296 2 61 2 2.086 2.702 bmse000296 2 62 1 3.327 2.317 bmse000296 2 62 2 1.937 5.673 bmse000296 2 63 1 1.761 2.060 bmse000296 2 63 2 1.942 3.536 bmse000296 2 64 1 1.615 1.969 bmse000296 2 64 2 1.942 3.180 bmse000296 2 65 1 1.150 2.644 bmse000296 2 65 2 1.939 3.723 bmse000296 2 66 1 7.727 2.215 bmse000296 2 66 2 1.928 1.936 bmse000296 2 67 1 1.925 2.199 bmse000296 2 67 2 1.926 2.899 bmse000296 2 68 1 3.330 2.286 bmse000296 2 68 2 1.915 4.238 bmse000296 2 69 1 2.030 6.246 bmse000296 2 69 2 1.917 1.950 bmse000296 2 70 1 1.762 2.584 bmse000296 2 70 2 1.918 3.815 bmse000296 2 71 1 1.617 2.641 bmse000296 2 71 2 1.917 3.485 bmse000296 2 72 1 1.324 2.903 bmse000296 2 72 2 1.916 4.125 bmse000296 2 73 1 1.149 2.958 bmse000296 2 73 2 1.915 3.546 bmse000296 2 74 1 1.321 2.745 bmse000296 2 74 2 1.883 4.974 bmse000296 2 75 1 3.329 2.343 bmse000296 2 75 2 1.774 4.748 bmse000296 2 76 1 1.924 2.226 bmse000296 2 76 2 1.772 4.751 bmse000296 2 77 1 1.762 2.318 bmse000296 2 77 2 1.772 4.891 bmse000296 2 78 1 1.616 2.242 bmse000296 2 78 2 1.772 4.483 bmse000296 2 79 1 1.327 2.797 bmse000296 2 79 2 1.773 4.328 bmse000296 2 80 1 1.149 2.772 bmse000296 2 80 2 1.772 4.201 bmse000296 2 81 1 1.924 2.234 bmse000296 2 81 2 1.753 7.352 bmse000296 2 82 1 1.616 2.263 bmse000296 2 82 2 1.753 10.433 bmse000296 2 83 1 3.329 2.331 bmse000296 2 83 2 1.633 4.661 bmse000296 2 84 1 1.924 2.247 bmse000296 2 84 2 1.632 4.527 bmse000296 2 85 1 1.761 2.307 bmse000296 2 85 2 1.632 4.522 bmse000296 2 86 1 1.616 2.271 bmse000296 2 86 2 1.631 4.698 bmse000296 2 87 1 1.326 2.814 bmse000296 2 87 2 1.632 4.280 bmse000296 2 88 1 1.149 2.775 bmse000296 2 88 2 1.631 4.400 bmse000296 2 89 1 3.329 2.320 bmse000296 2 89 2 1.602 4.537 bmse000296 2 90 1 1.924 2.278 bmse000296 2 90 2 1.601 4.472 bmse000296 2 91 1 1.761 2.333 bmse000296 2 91 2 1.601 4.501 bmse000296 2 92 1 1.615 2.354 bmse000296 2 92 2 1.600 4.554 bmse000296 2 93 1 1.326 2.831 bmse000296 2 93 2 1.601 4.225 bmse000296 2 94 1 1.149 2.830 bmse000296 2 94 2 1.600 4.262 bmse000296 2 95 1 3.329 2.361 bmse000296 2 95 2 1.392 3.521 bmse000296 2 96 1 1.925 2.309 bmse000296 2 96 2 1.391 3.509 bmse000296 2 97 1 1.762 2.391 bmse000296 2 97 2 1.391 3.518 bmse000296 2 98 1 1.617 2.253 bmse000296 2 98 2 1.390 3.707 bmse000296 2 99 1 1.330 3.063 bmse000296 2 99 2 1.392 3.255 bmse000296 2 100 1 1.150 2.856 bmse000296 2 100 2 1.388 3.791 bmse000296 2 101 1 3.329 2.295 bmse000296 2 101 2 1.361 7.935 bmse000296 2 102 1 1.925 2.235 bmse000296 2 102 2 1.358 6.260 bmse000296 2 103 1 1.762 2.324 bmse000296 2 103 2 1.359 5.813 bmse000296 2 104 1 1.616 2.292 bmse000296 2 104 2 1.358 4.665 bmse000296 2 105 1 1.327 2.745 bmse000296 2 105 2 1.359 6.086 bmse000296 2 106 1 1.150 2.786 bmse000296 2 106 2 1.358 4.337 bmse000296 2 107 1 3.329 2.343 bmse000296 2 107 2 1.335 4.848 bmse000296 2 108 1 1.924 2.271 bmse000296 2 108 2 1.335 4.665 bmse000296 2 109 1 1.761 2.354 bmse000296 2 109 2 1.334 4.509 bmse000296 2 110 1 1.616 2.316 bmse000296 2 110 2 1.334 4.212 bmse000296 2 111 1 1.326 2.812 bmse000296 2 111 2 1.335 4.407 bmse000296 2 112 1 1.150 2.795 bmse000296 2 112 2 1.334 3.956 bmse000296 2 113 1 3.329 2.355 bmse000296 2 113 2 1.318 4.445 bmse000296 2 114 1 1.924 2.278 bmse000296 2 114 2 1.317 4.813 bmse000296 2 115 1 1.761 2.350 bmse000296 2 115 2 1.317 4.923 bmse000296 2 116 1 1.616 2.305 bmse000296 2 116 2 1.315 5.703 bmse000296 2 117 1 1.326 2.847 bmse000296 2 117 2 1.317 4.378 bmse000296 2 118 1 1.149 2.772 bmse000296 2 118 2 1.315 5.400 bmse000296 2 119 1 3.329 2.340 bmse000296 2 119 2 1.291 4.000 bmse000296 2 120 1 1.924 2.317 bmse000296 2 120 2 1.290 3.942 bmse000296 2 121 1 1.761 2.383 bmse000296 2 121 2 1.289 4.001 bmse000296 2 122 1 1.616 2.391 bmse000296 2 122 2 1.288 3.957 bmse000296 2 123 1 1.324 2.888 bmse000296 2 123 2 1.290 3.753 bmse000296 2 124 1 1.149 2.874 bmse000296 2 124 2 1.288 3.689 bmse000296 2 125 1 3.329 2.456 bmse000296 2 125 2 1.259 3.583 bmse000296 2 126 1 1.923 2.362 bmse000296 2 126 2 1.258 3.495 bmse000296 2 127 1 1.760 2.393 bmse000296 2 127 2 1.258 3.718 bmse000296 2 128 1 1.615 2.367 bmse000296 2 128 2 1.257 3.823 bmse000296 2 129 1 1.324 2.979 bmse000296 2 129 2 1.259 3.384 bmse000296 2 130 1 1.148 2.766 bmse000296 2 130 2 1.256 3.640 bmse000296 2 131 1 3.329 2.307 bmse000296 2 131 2 1.160 5.931 bmse000296 2 132 1 1.924 2.257 bmse000296 2 132 2 1.158 5.650 bmse000296 2 133 1 1.761 2.339 bmse000296 2 133 2 1.158 5.437 bmse000296 2 134 1 1.616 2.314 bmse000296 2 134 2 1.157 5.343 bmse000296 2 135 1 1.327 2.793 bmse000296 2 135 2 1.159 5.052 bmse000296 2 136 1 1.150 2.772 bmse000296 2 136 2 1.157 5.172 bmse000296 2 137 1 3.329 2.263 bmse000296 2 137 2 1.137 6.900 bmse000296 2 138 1 1.924 2.236 bmse000296 2 138 2 1.134 7.399 bmse000296 2 139 1 1.761 2.305 bmse000296 2 139 2 1.133 7.447 bmse000296 2 140 1 1.615 2.254 bmse000296 2 140 2 1.130 9.528 bmse000296 2 141 1 1.326 2.779 bmse000296 2 141 2 1.134 6.701 bmse000296 2 142 1 1.147 2.685 bmse000296 2 142 2 1.131 8.619 bmse000296 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000296 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000296 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 bmse000296 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000296 4 2 bmse000296 4 3 bmse000296 4 4 bmse000296 4 5 bmse000296 4 6 bmse000296 4 7 bmse000296 4 8 bmse000296 4 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2.94 Height bmse000296 4 2 2.80 Height bmse000296 4 3 2.68 Height bmse000296 4 4 4.77 Height bmse000296 4 5 5.31 Height bmse000296 4 6 6.30 Height bmse000296 4 7 1.57 Height bmse000296 4 8 1.21 Height bmse000296 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 140.1230 bmse000296 4 2 1 88.3397 bmse000296 4 3 1 88.2538 bmse000296 4 4 1 87.8436 bmse000296 4 5 1 73.7587 bmse000296 4 6 1 57.1749 bmse000296 4 7 1 35.6110 bmse000296 4 8 1 27.3770 bmse000296 4 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000296 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000296 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 bmse000296 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000296 5 2 bmse000296 5 3 bmse000296 5 4 bmse000296 5 5 bmse000296 5 6 bmse000296 5 7 bmse000296 5 8 bmse000296 5 9 bmse000296 5 10 bmse000296 5 11 bmse000296 5 12 bmse000296 5 13 bmse000296 5 14 bmse000296 5 15 bmse000296 5 16 bmse000296 5 17 bmse000296 5 18 bmse000296 5 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2.25 Height bmse000296 5 2 1.91 Height bmse000296 5 3 2.01 Height bmse000296 5 4 3.50 Height bmse000296 5 5 3.96 Height bmse000296 5 6 -4.39 Height bmse000296 5 7 -4.28 Height bmse000296 5 8 -7.76 Height bmse000296 5 9 -1.83 Height bmse000296 5 10 -2.13 Height bmse000296 5 11 4.75 Height bmse000296 5 12 -6.52 Height bmse000296 5 13 -8.50 Height bmse000296 5 14 -3.20 Height bmse000296 5 15 -8.08 Height bmse000296 5 16 -5.29 Height bmse000296 5 17 -3.60 Height bmse000296 5 18 2.02 Height bmse000296 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 140.1237 positive bmse000296 5 2 1 88.3400 positive bmse000296 5 3 1 88.2541 positive bmse000296 5 4 1 87.8442 positive bmse000296 5 5 1 73.7588 positive bmse000296 5 6 1 69.7087 negative bmse000296 5 7 1 69.6348 negative bmse000296 5 8 1 68.6757 negative bmse000296 5 9 1 67.0089 negative bmse000296 5 10 1 66.9542 negative bmse000296 5 11 1 57.1753 positive bmse000296 5 12 1 50.7197 negative bmse000296 5 13 1 47.4507 negative bmse000296 5 14 1 41.3961 negative bmse000296 5 15 1 35.6138 negative bmse000296 5 16 1 27.3785 negative bmse000296 5 17 1 27.3309 negative bmse000296 5 18 1 14.3874 positive bmse000296 5 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000296 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 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 bmse000296 6 2 C 13 'Full C' 15497.8690430066 bmse000296 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000296 6 3 $software_3 bmse000296 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000296 6 2 bmse000296 6 3 bmse000296 6 4 bmse000296 6 5 bmse000296 6 6 bmse000296 6 7 bmse000296 6 8 bmse000296 6 9 bmse000296 6 10 bmse000296 6 11 bmse000296 6 12 bmse000296 6 13 bmse000296 6 14 bmse000296 6 15 bmse000296 6 16 bmse000296 6 17 bmse000296 6 18 bmse000296 6 19 bmse000296 6 20 bmse000296 6 21 bmse000296 6 22 bmse000296 6 23 bmse000296 6 24 bmse000296 6 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2.114960e+08 Height bmse000296 6 1 6.456026e+08 Volume bmse000296 6 2 1.546329e+08 Height bmse000296 6 2 9.251885e+08 Volume bmse000296 6 3 3.173175e+08 Height bmse000296 6 3 1.901988e+09 Volume bmse000296 6 4 1.690664e+08 Height bmse000296 6 4 1.166755e+09 Volume bmse000296 6 5 3.553812e+08 Height bmse000296 6 5 3.260878e+09 Volume bmse000296 6 6 3.666605e+08 Height bmse000296 6 6 2.868482e+09 Volume bmse000296 6 7 4.230926e+08 Height bmse000296 6 7 4.470514e+09 Volume bmse000296 6 8 1.042305e+09 Height bmse000296 6 8 1.092340e+10 Volume bmse000296 6 9 1.009703e+09 Height bmse000296 6 9 1.054382e+10 Volume bmse000296 6 10 8.776536e+08 Height bmse000296 6 10 9.193221e+09 Volume bmse000296 6 11 3.333085e+08 Height bmse000296 6 11 4.814310e+09 Volume bmse000296 6 12 7.723245e+08 Height bmse000296 6 12 8.714893e+09 Volume bmse000296 6 13 3.298710e+08 Height bmse000296 6 13 3.459508e+09 Volume bmse000296 6 14 4.283274e+08 Height bmse000296 6 14 1.956376e+09 Volume bmse000296 6 15 3.998485e+08 Height bmse000296 6 15 5.722831e+09 Volume bmse000296 6 16 3.091379e+08 Height bmse000296 6 16 3.937599e+09 Volume bmse000296 6 17 1.277901e+08 Height bmse000296 6 17 6.174059e+08 Volume bmse000296 6 18 1.409191e+08 Height bmse000296 6 18 6.500317e+08 Volume bmse000296 6 19 1.981868e+08 Height bmse000296 6 19 1.544538e+09 Volume bmse000296 6 20 2.928633e+08 Height bmse000296 6 20 2.743823e+09 Volume bmse000296 6 21 1.766449e+08 Height bmse000296 6 21 1.338469e+09 Volume bmse000296 6 22 2.240917e+08 Height bmse000296 6 22 1.925211e+09 Volume bmse000296 6 23 1.975684e+08 Height bmse000296 6 23 1.456519e+09 Volume bmse000296 6 24 1.045068e+08 Height bmse000296 6 24 9.775870e+07 Volume bmse000296 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Line_width_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 140.099 2.141 bmse000296 6 1 2 7.721 3.083 bmse000296 6 2 1 87.851 2.335 bmse000296 6 2 2 6.343 3.311 bmse000296 6 3 1 87.853 2.424 bmse000296 6 3 2 6.328 2.915 bmse000296 6 4 1 87.854 2.329 bmse000296 6 4 2 6.312 3.446 bmse000296 6 5 1 73.763 2.087 bmse000296 6 5 2 4.565 5.210 bmse000296 6 6 1 88.305 2.386 bmse000296 6 6 2 4.156 4.078 bmse000296 6 7 1 66.990 2.151 bmse000296 6 7 2 4.011 5.304 bmse000296 6 8 1 68.676 2.092 bmse000296 6 8 2 3.791 5.744 bmse000296 6 9 1 69.685 2.162 bmse000296 6 9 2 3.668 5.501 bmse000296 6 10 1 50.737 2.132 bmse000296 6 10 2 3.454 5.711 bmse000296 6 11 1 57.191 2.219 bmse000296 6 11 2 3.325 6.216 bmse000296 6 12 1 47.458 2.072 bmse000296 6 12 2 3.041 6.016 bmse000296 6 13 1 41.414 2.150 bmse000296 6 13 2 2.384 4.661 bmse000296 6 14 1 14.393 2.305 bmse000296 6 14 2 1.927 2.635 bmse000296 6 15 1 35.619 2.289 bmse000296 6 15 2 1.920 6.398 bmse000296 6 16 1 27.400 2.510 bmse000296 6 16 2 1.776 4.852 bmse000296 6 17 1 27.336 2.327 bmse000296 6 17 2 1.634 4.806 bmse000296 6 18 1 27.318 2.278 bmse000296 6 18 2 1.604 4.723 bmse000296 6 19 1 35.626 2.306 bmse000296 6 19 2 1.363 3.868 bmse000296 6 20 1 35.624 2.313 bmse000296 6 20 2 1.338 4.184 bmse000296 6 21 1 27.412 2.447 bmse000296 6 21 2 1.340 3.694 bmse000296 6 22 1 35.610 2.222 bmse000296 6 22 2 1.319 4.371 bmse000296 6 23 1 27.387 2.495 bmse000296 6 23 2 1.318 3.632 bmse000296 6 24 1 27.369 2.612 bmse000296 6 24 2 1.293 4.178 bmse000296 6 stop_ save_