data_bmse000116 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000116 _Entry.Title spermidine _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2013-03-26 _Entry.Original_release_date 2006-02-23 _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/BMSE000116 _Entry.BMRB_internal_directory_name spermidine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000116 2 Mark Anderson M. E. bmse000116 3 John Markley J. L. bmse000116 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 bmse000116 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000116 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 17 bmse000116 '1H chemical shifts' 28 bmse000116 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 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000116 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000116 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000116 4 . . 2007-10-24 2006-02-23 update Author 'Transitions and assignments provided by Francisca Jofre' bmse000116 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000116 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000116 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000116 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000116 9 . . 2008-11-11 2006-02-23 update BMRB 'corrected experiment IDs for some spectral peak lists' bmse000116 10 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000116 11 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000116 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000116 13 . . 2011-01-14 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000116 14 . . 2011-01-14 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000116 15 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000116 16 . . 2011-02-24 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000116 17 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000116 18 . . 2011-07-08 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000116 19 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000116 20 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from spermidine for database consistency' bmse000116 21 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000116 22 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000116 23 . . 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000116 24 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164951 to database loop' bmse000116 25 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000116 26 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000116 27 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000116 28 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000116 29 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000116 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000116 _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. bmse000116 1 2 T. Barrett T. ? bmse000116 1 3 D. Benson D. A. bmse000116 1 4 S. Bryant S. H. bmse000116 1 5 K. Canese K. ? bmse000116 1 6 V. Chetvenin V. ? bmse000116 1 7 D. Church D. M. bmse000116 1 8 M. DiCuccio M. ? bmse000116 1 9 R. Edgar R. ? bmse000116 1 10 S. Federhen S. ? bmse000116 1 11 L. Geer L. Y. bmse000116 1 12 W. Helmberg W. ? bmse000116 1 13 Y. Kapustin Y. ? bmse000116 1 14 D. Kenton D. L. bmse000116 1 15 O. Khovayko O. ? bmse000116 1 16 D. Lipman D. J. bmse000116 1 17 T. Madden T. L. bmse000116 1 18 D. Maglott D. R. bmse000116 1 19 J. Ostell J. ? bmse000116 1 20 K. Pruitt K. D. bmse000116 1 21 G. Schuler G. D. bmse000116 1 22 L. Schriml L. M. bmse000116 1 23 E. Sequeira E. ? bmse000116 1 24 S. Sherry S. T. bmse000116 1 25 K. Sirotkin K. ? bmse000116 1 26 A. Souvorov A. ? bmse000116 1 27 G. Starchenko G. ? bmse000116 1 28 T. Suzek T. O. bmse000116 1 29 R. Tatusov R. ? bmse000116 1 30 T. Tatusova T. A. bmse000116 1 31 L. Bagner L. ? bmse000116 1 32 E. Yaschenko E. ? bmse000116 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000116 _Assembly.ID 1 _Assembly.Name Spermidine _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 spermidine 1 $spermidine yes native no no bmse000116 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_spermidine _Entity.Sf_category entity _Entity.Sf_framecode spermidine _Entity.Entry_ID bmse000116 _Entity.ID 1 _Entity.Name spermidine _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 bmse000116 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 bmse000116 _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 $spermidine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000116 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 bmse000116 _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 $spermidine 'chemical synthesis' bmse000116 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 bmse000116 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Spermidine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H19 N3' _Chem_comp.Formula_weight 145.2458600000 _Chem_comp.Formula_mono_iso_wt_nat 145.157897625 _Chem_comp.Formula_mono_iso_wt_13C 152.18138149 _Chem_comp.Formula_mono_iso_wt_15N 148.149002305 _Chem_comp.Formula_mono_iso_wt_13C_15N 155.1724861697 _Chem_comp.Image_file_name bmse000116.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000116.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 '1,4-Diaminobutane, N-(3-aminopropyl)-' synonym bmse000116 1 '1,4-Butanediamine, N-(3-aminopropyl)-' synonym bmse000116 1 1,5,10-Triazadecane synonym bmse000116 1 4-Azaoctamethylenediamine synonym bmse000116 1 Spermidine synonym bmse000116 1 N-(3-Aminopropyl)-1,4-butane-diamine synonym bmse000116 1 SPERMIDINE synonym bmse000116 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/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 INCHI na na bmse000116 1 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 INCHI ALATIS 3.003 bmse000116 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 N-(3-aminopropyl)butane-1,4-diamine IUPAC bmse000116 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C(CCNCCCN)CN bmse000116 1 canonical C(CCNCCCN)CN bmse000116 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 N8 N 2.5369 0.2500 1 bmse000116 1 C4 C 3.4030 -0.2500 2 bmse000116 1 C1 C 4.2690 0.2500 3 bmse000116 1 C2 C 5.1350 -0.2500 4 bmse000116 1 C6 C 6.0010 0.2500 5 bmse000116 1 N10 N 6.8671 -0.2500 6 bmse000116 1 C7 C 7.7331 0.2500 7 bmse000116 1 C3 C 8.5991 -0.2500 8 bmse000116 1 C5 C 9.4651 0.2500 9 bmse000116 1 N9 N 10.3312 -0.2500 10 bmse000116 1 H25 H 2.0000 -0.0600 11 bmse000116 1 H26 H 2.5369 0.8700 12 bmse000116 1 H17 H 3.0044 -0.7249 13 bmse000116 1 H18 H 3.8015 -0.7249 14 bmse000116 1 H11 H 4.6675 0.7249 15 bmse000116 1 H12 H 3.8705 0.7249 16 bmse000116 1 H13 H 4.7365 -0.7249 17 bmse000116 1 H14 H 5.5335 -0.7249 18 bmse000116 1 H21 H 6.3996 0.7249 19 bmse000116 1 H22 H 5.6025 0.7249 20 bmse000116 1 H29 H 6.8671 -0.8700 21 bmse000116 1 H23 H 8.1316 0.7249 22 bmse000116 1 H24 H 7.3346 0.7249 23 bmse000116 1 H15 H 8.2006 -0.7249 24 bmse000116 1 H16 H 8.9976 -0.7249 25 bmse000116 1 H19 H 9.8637 0.7249 26 bmse000116 1 H20 H 9.0666 0.7249 27 bmse000116 1 H27 H 10.8681 0.0600 28 bmse000116 1 H28 H 10.3312 -0.8700 29 bmse000116 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N8 N1 BMRB bmse000116 1 C4 C2 BMRB bmse000116 1 C1 C3 BMRB bmse000116 1 C2 C4 BMRB bmse000116 1 C6 C5 BMRB bmse000116 1 N10 N6 BMRB bmse000116 1 C7 C7 BMRB bmse000116 1 C3 C8 BMRB bmse000116 1 C5 C9 BMRB bmse000116 1 N9 N10 BMRB bmse000116 1 H25 H11 BMRB bmse000116 1 H26 H12 BMRB bmse000116 1 H17 H13 BMRB bmse000116 1 H18 H14 BMRB bmse000116 1 H11 H15 BMRB bmse000116 1 H12 H16 BMRB bmse000116 1 H13 H17 BMRB bmse000116 1 H14 H18 BMRB bmse000116 1 H21 H19 BMRB bmse000116 1 H22 H20 BMRB bmse000116 1 H29 H21 BMRB bmse000116 1 H23 H22 BMRB bmse000116 1 H24 H23 BMRB bmse000116 1 H15 H24 BMRB bmse000116 1 H16 H25 BMRB bmse000116 1 H19 H26 BMRB bmse000116 1 H20 H27 BMRB bmse000116 1 H27 H28 BMRB bmse000116 1 H28 H29 BMRB bmse000116 1 N8 N8 ALATIS bmse000116 1 C4 C4 ALATIS bmse000116 1 C1 C1 ALATIS bmse000116 1 C2 C2 ALATIS bmse000116 1 C6 C6 ALATIS bmse000116 1 N10 N10 ALATIS bmse000116 1 C7 C7 ALATIS bmse000116 1 C3 C3 ALATIS bmse000116 1 C5 C5 ALATIS bmse000116 1 N9 N9 ALATIS bmse000116 1 H25 H25 ALATIS bmse000116 1 H26 H26 ALATIS bmse000116 1 H17 H17 ALATIS bmse000116 1 H18 H18 ALATIS bmse000116 1 H11 H11 ALATIS bmse000116 1 H12 H12 ALATIS bmse000116 1 H13 H13 ALATIS bmse000116 1 H14 H14 ALATIS bmse000116 1 H21 H21 ALATIS bmse000116 1 H22 H22 ALATIS bmse000116 1 H29 H29 ALATIS bmse000116 1 H23 H23 ALATIS bmse000116 1 H24 H24 ALATIS bmse000116 1 H15 H15 ALATIS bmse000116 1 H16 H16 ALATIS bmse000116 1 H19 H19 ALATIS bmse000116 1 H20 H20 ALATIS bmse000116 1 H27 H27 ALATIS bmse000116 1 H28 H28 ALATIS bmse000116 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 N8 C4 bmse000116 1 2 covalent SING N8 H25 bmse000116 1 3 covalent SING N8 H26 bmse000116 1 4 covalent SING C4 C1 bmse000116 1 5 covalent SING C4 H17 bmse000116 1 6 covalent SING C4 H18 bmse000116 1 7 covalent SING C1 C2 bmse000116 1 8 covalent SING C1 H11 bmse000116 1 9 covalent SING C1 H12 bmse000116 1 10 covalent SING C2 C6 bmse000116 1 11 covalent SING C2 H13 bmse000116 1 12 covalent SING C2 H14 bmse000116 1 13 covalent SING C6 N10 bmse000116 1 14 covalent SING C6 H21 bmse000116 1 15 covalent SING C6 H22 bmse000116 1 16 covalent SING N10 C7 bmse000116 1 17 covalent SING N10 H29 bmse000116 1 18 covalent SING C7 C3 bmse000116 1 19 covalent SING C7 H23 bmse000116 1 20 covalent SING C7 H24 bmse000116 1 21 covalent SING C3 C5 bmse000116 1 22 covalent SING C3 H15 bmse000116 1 23 covalent SING C3 H16 bmse000116 1 24 covalent SING C5 N9 bmse000116 1 25 covalent SING C5 H19 bmse000116 1 26 covalent SING C5 H20 bmse000116 1 27 covalent SING N9 H27 bmse000116 1 28 covalent SING N9 H28 bmse000116 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 85164951 sid Spermidine 'matching entry' bmse000116 1 no PubChem 173341 sid Spermidine 'matching entry' bmse000116 1 no PubChem 1102 cid Spermidine 'matching entry' bmse000116 1 no PubChem 3609 sid Spermidine 'matching entry' bmse000116 1 no KEGG C00315 'compound ID' Spermidine 'matching entry' bmse000116 1 no 'CAS Registry' 124-20-9 'registry number' Spermidine 'matching entry' bmse000116 1 no CHEBI 16610 ? Spermidine 'matching entry' bmse000116 1 no EINECS 204-689-0 ? Spermidine 'matching entry' bmse000116 1 no 'Beilstein Handbook Reference' 4-04-00-01300 ? Spermidine 'matching entry' bmse000116 1 no PDB SPD 'Chemical Component' Spermidine 'matching entry' bmse000116 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 bmse000116 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000116 _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.Entry_ID _Sample_component.Sample_ID 1 Spermidine 'natural abundance' 1 $spermidine Solute 100 mM sigma/aldrich Spermidine bmse000116 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000116 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000116 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000116 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000116 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000116 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Spermidine 'natural abundance' 1 $spermidine Solute 0.5 mM sigma/aldrich Spermidine bmse000116 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000116 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000116 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000116 2 5 DSS ? ? ? Reference 0.0005 % ? ? bmse000116 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000116 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Spermidine 'natural abundance' 1 $spermidine Solute 2.0 mM sigma/aldrich Spermidine bmse000116 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000116 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000116 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000116 3 5 DSS ? ? ? Reference 0.002 % ? ? bmse000116 3 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 bmse000116 _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 bmse000116 1 temperature 298 K bmse000116 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000116 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000116 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000116 1 Processing bmse000116 1 'Data analysis' bmse000116 1 'Peak picking' bmse000116 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000116 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000116 _NMR_spectrometer.ID 2 _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 bmse000116 _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, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000116 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000116 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000116 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000116 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000116 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000116 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000116 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000116 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000116 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000116 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000116 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.5 text/directory nmr/set01/ 'NMR experiment directory' bmse000116 1 1 00.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000116 1 1 01.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000116 1 2 1H_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000116 1 2 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000116 1 2 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000116 1 3 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000116 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000116 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000116 1 4 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000116 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000116 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000116 1 5 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000116 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000116 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000116 1 6 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000116 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000116 1 7 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000116 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000116 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000116 1 8 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000116 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000116 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000116 1 9 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000116 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000116 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000116 1 10 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000116 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000116 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000116 1 11 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000116 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 bmse000116 _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 bmse000116 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000116 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 bmse000116 _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, 0.5 mM' 1 $sample_1 bmse000116 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000116 1 3 '1D 1H' 1 $sample_1 bmse000116 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000116 1 5 '1D 13C' 1 $sample_1 bmse000116 1 6 '1D DEPT90' 1 $sample_1 bmse000116 1 7 '1D DEPT135' 1 $sample_1 bmse000116 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000116 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000116 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000116 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_1 bmse000116 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.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 C4 C 13 41.482 4 C2 bmse000116 1 2 1 1 1 C4 C 13 39.292 4 C2 bmse000116 1 3 1 1 1 C1 C 13 26.624 4 C3 bmse000116 1 4 1 1 1 C1 C 13 26.581 4 C3 bmse000116 1 5 1 1 1 C1 C 13 25.495 4 C3 bmse000116 1 6 1 1 1 C2 C 13 26.624 4 C4 bmse000116 1 7 1 1 1 C2 C 13 26.581 4 C4 bmse000116 1 8 1 1 1 C2 C 13 25.495 4 C4 bmse000116 1 9 1 1 1 C6 C 13 49.722 4 C5 bmse000116 1 10 1 1 1 C6 C 13 47.228 4 C5 bmse000116 1 11 1 1 1 C7 C 13 49.722 4 C7 bmse000116 1 12 1 1 1 C7 C 13 47.228 4 C7 bmse000116 1 13 1 1 1 C3 C 13 26.624 4 C8 bmse000116 1 14 1 1 1 C3 C 13 26.581 4 C8 bmse000116 1 15 1 1 1 C3 C 13 25.495 4 C8 bmse000116 1 16 1 1 1 C5 C 13 41.482 4 C9 bmse000116 1 17 1 1 1 C5 C 13 39.292 4 C9 bmse000116 1 18 1 1 1 H17 H 1 3.104 4 H13 bmse000116 1 19 1 1 1 H17 H 1 3.044 4 H13 bmse000116 1 20 1 1 1 H18 H 1 3.104 4 H14 bmse000116 1 21 1 1 1 H18 H 1 3.044 4 H14 bmse000116 1 22 1 1 1 H11 H 1 2.100 4 H15 bmse000116 1 23 1 1 1 H11 H 1 1.777 4 H15 bmse000116 1 24 1 1 1 H12 H 1 2.100 4 H16 bmse000116 1 25 1 1 1 H12 H 1 1.777 4 H16 bmse000116 1 26 1 1 1 H13 H 1 2.100 4 H17 bmse000116 1 27 1 1 1 H13 H 1 1.777 4 H17 bmse000116 1 28 1 1 1 H14 H 1 2.100 4 H18 bmse000116 1 29 1 1 1 H14 H 1 1.777 4 H18 bmse000116 1 30 1 1 1 H21 H 1 3.104 4 H19 bmse000116 1 31 1 1 1 H21 H 1 3.149 4 H19 bmse000116 1 32 1 1 1 H22 H 1 3.104 4 H20 bmse000116 1 33 1 1 1 H22 H 1 3.149 4 H20 bmse000116 1 34 1 1 1 H23 H 1 3.104 4 H22 bmse000116 1 35 1 1 1 H23 H 1 3.149 4 H22 bmse000116 1 36 1 1 1 H24 H 1 3.104 4 H23 bmse000116 1 37 1 1 1 H24 H 1 3.149 4 H23 bmse000116 1 38 1 1 1 H15 H 1 2.100 4 H24 bmse000116 1 39 1 1 1 H15 H 1 1.777 4 H24 bmse000116 1 40 1 1 1 H16 H 1 2.100 4 H25 bmse000116 1 41 1 1 1 H16 H 1 1.777 4 H25 bmse000116 1 42 1 1 1 H19 H 1 3.104 4 H26 bmse000116 1 43 1 1 1 H19 H 1 3.044 4 H26 bmse000116 1 44 1 1 1 H20 H 1 3.104 4 H27 bmse000116 1 45 1 1 1 H20 H 1 3.044 4 H27 bmse000116 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000116 1 1 16 bmse000116 1 2 2 bmse000116 1 2 17 bmse000116 1 3 3 bmse000116 1 3 6 bmse000116 1 3 13 bmse000116 1 4 4 bmse000116 1 4 7 bmse000116 1 4 14 bmse000116 1 5 5 bmse000116 1 5 8 bmse000116 1 5 15 bmse000116 1 6 9 bmse000116 1 6 11 bmse000116 1 7 10 bmse000116 1 7 12 bmse000116 1 8 18 bmse000116 1 8 20 bmse000116 1 8 30 bmse000116 1 8 32 bmse000116 1 8 34 bmse000116 1 8 36 bmse000116 1 8 42 bmse000116 1 8 44 bmse000116 1 9 19 bmse000116 1 9 21 bmse000116 1 9 43 bmse000116 1 9 45 bmse000116 1 10 22 bmse000116 1 10 24 bmse000116 1 10 26 bmse000116 1 10 28 bmse000116 1 10 38 bmse000116 1 10 40 bmse000116 1 11 23 bmse000116 1 11 25 bmse000116 1 11 27 bmse000116 1 11 29 bmse000116 1 11 39 bmse000116 1 11 41 bmse000116 1 12 31 bmse000116 1 12 33 bmse000116 1 12 35 bmse000116 1 12 37 bmse000116 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 bmse000116 _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 3 _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' 6493.50649350649 bmse000116 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 bmse000116 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000116 1 2 bmse000116 1 3 bmse000116 1 4 bmse000116 1 5 bmse000116 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000116 1 2 2 0.5 integration bmse000116 1 3 1 0.5 integration bmse000116 1 4 1 0.5 integration bmse000116 1 5 2 0.5 integration bmse000116 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.149 t bmse000116 1 2 1 3.104 t bmse000116 1 3 1 3.044 t bmse000116 1 4 1 2.100 qn bmse000116 1 5 1 1.777 m bmse000116 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.149 1 1 1 1 H21 bmse000116 1 1 1 3.149 1 1 1 1 H22 bmse000116 1 1 1 3.149 1 1 1 1 H23 bmse000116 1 1 1 3.149 1 1 1 1 H24 bmse000116 1 2 1 3.104 1 1 1 1 H17 bmse000116 1 2 1 3.104 1 1 1 1 H18 bmse000116 1 2 1 3.104 1 1 1 1 H21 bmse000116 1 2 1 3.104 1 1 1 1 H22 bmse000116 1 2 1 3.104 1 1 1 1 H23 bmse000116 1 2 1 3.104 1 1 1 1 H24 bmse000116 1 2 1 3.104 1 1 1 1 H19 bmse000116 1 2 1 3.104 1 1 1 1 H20 bmse000116 1 3 1 3.044 1 1 1 1 H17 bmse000116 1 3 1 3.044 1 1 1 1 H18 bmse000116 1 3 1 3.044 1 1 1 1 H19 bmse000116 1 3 1 3.044 1 1 1 1 H20 bmse000116 1 4 1 2.100 1 1 1 1 H11 bmse000116 1 4 1 2.100 1 1 1 1 H12 bmse000116 1 4 1 2.100 1 1 1 1 H13 bmse000116 1 4 1 2.100 1 1 1 1 H14 bmse000116 1 4 1 2.100 1 1 1 1 H15 bmse000116 1 4 1 2.100 1 1 1 1 H16 bmse000116 1 5 1 1.777 1 1 1 1 H11 bmse000116 1 5 1 1.777 1 1 1 1 H12 bmse000116 1 5 1 1.777 1 1 1 1 H13 bmse000116 1 5 1 1.777 1 1 1 1 H14 bmse000116 1 5 1 1.777 1 1 1 1 H15 bmse000116 1 5 1 1.777 1 1 1 1 H16 bmse000116 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000116 1 2 bmse000116 1 3 bmse000116 1 4 bmse000116 1 5 bmse000116 1 6 bmse000116 1 7 bmse000116 1 8 bmse000116 1 9 bmse000116 1 10 bmse000116 1 11 bmse000116 1 12 bmse000116 1 13 bmse000116 1 14 bmse000116 1 15 bmse000116 1 16 bmse000116 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 37.416 Height bmse000116 1 2 52.746 Height bmse000116 1 3 43.477 Height bmse000116 1 4 69.286 Height bmse000116 1 5 99.060 Height bmse000116 1 6 55.750 Height bmse000116 1 7 35.081 Height bmse000116 1 8 58.290 Height bmse000116 1 9 30.194 Height bmse000116 1 10 10.106 Height bmse000116 1 11 26.987 Height bmse000116 1 12 39.357 Height bmse000116 1 13 24.427 Height bmse000116 1 14 8.426 Height bmse000116 1 15 64.695 Height bmse000116 1 16 68.913 Height bmse000116 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 3.164 bmse000116 1 2 1 3.148 bmse000116 1 3 1 3.132 bmse000116 1 4 1 3.117 bmse000116 1 5 1 3.103 bmse000116 1 6 1 3.088 bmse000116 1 7 1 3.057 bmse000116 1 8 1 3.043 bmse000116 1 9 1 3.029 bmse000116 1 10 1 2.130 bmse000116 1 11 1 2.114 bmse000116 1 12 1 2.098 bmse000116 1 13 1 2.084 bmse000116 1 14 1 2.068 bmse000116 1 15 1 1.782 bmse000116 1 16 1 1.775 bmse000116 1 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 bmse000116 _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 5 _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' 29761.9047619048 bmse000116 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 bmse000116 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000116 2 2 bmse000116 2 3 bmse000116 2 4 bmse000116 2 5 bmse000116 2 6 bmse000116 2 7 bmse000116 2 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 49.722 bmse000116 2 2 1 47.228 bmse000116 2 3 1 41.482 bmse000116 2 4 1 39.292 bmse000116 2 5 1 26.624 bmse000116 2 6 1 26.581 bmse000116 2 7 1 25.495 bmse000116 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 49.722 1 1 1 1 C6 bmse000116 2 1 1 49.722 1 1 1 1 C7 bmse000116 2 2 1 47.228 1 1 1 1 C6 bmse000116 2 2 1 47.228 1 1 1 1 C7 bmse000116 2 3 1 41.482 1 1 1 1 C4 bmse000116 2 3 1 41.482 1 1 1 1 C5 bmse000116 2 4 1 39.292 1 1 1 1 C4 bmse000116 2 4 1 39.292 1 1 1 1 C5 bmse000116 2 5 1 26.624 1 1 1 1 C1 bmse000116 2 5 1 26.624 1 1 1 1 C2 bmse000116 2 5 1 26.624 1 1 1 1 C3 bmse000116 2 6 1 26.581 1 1 1 1 C1 bmse000116 2 6 1 26.581 1 1 1 1 C2 bmse000116 2 6 1 26.581 1 1 1 1 C3 bmse000116 2 7 1 25.495 1 1 1 1 C1 bmse000116 2 7 1 25.495 1 1 1 1 C2 bmse000116 2 7 1 25.495 1 1 1 1 C3 bmse000116 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000116 2 2 bmse000116 2 3 bmse000116 2 4 bmse000116 2 5 bmse000116 2 6 bmse000116 2 7 bmse000116 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 93.440 Height bmse000116 2 2 91.339 Height bmse000116 2 3 92.948 Height bmse000116 2 4 87.895 Height bmse000116 2 5 113.141 Height bmse000116 2 6 86.094 Height bmse000116 2 7 95.575 Height bmse000116 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 49.738 bmse000116 2 2 1 47.246 bmse000116 2 3 1 41.501 bmse000116 2 4 1 39.312 bmse000116 2 5 1 26.642 bmse000116 2 6 1 26.602 bmse000116 2 7 1 25.512 bmse000116 2 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 bmse000116 _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 7 _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' 29761.9047619048 bmse000116 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 1 $software_1 bmse000116 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000116 3 2 bmse000116 3 3 bmse000116 3 4 bmse000116 3 5 bmse000116 3 6 bmse000116 3 7 bmse000116 3 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 49.720 negative bmse000116 3 2 1 47.226 negative bmse000116 3 3 1 41.478 negative bmse000116 3 4 1 39.288 negative bmse000116 3 5 1 26.620 negative bmse000116 3 6 1 26.578 negative bmse000116 3 7 1 25.493 negative bmse000116 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 49.720 1 1 1 1 C6 bmse000116 3 1 1 49.720 1 1 1 1 C7 bmse000116 3 2 1 47.226 1 1 1 1 C6 bmse000116 3 2 1 47.226 1 1 1 1 C7 bmse000116 3 3 1 41.478 1 1 1 1 C4 bmse000116 3 3 1 41.478 1 1 1 1 C5 bmse000116 3 4 1 39.288 1 1 1 1 C4 bmse000116 3 4 1 39.288 1 1 1 1 C5 bmse000116 3 5 1 26.620 1 1 1 1 C1 bmse000116 3 5 1 26.620 1 1 1 1 C2 bmse000116 3 5 1 26.620 1 1 1 1 C3 bmse000116 3 6 1 26.578 1 1 1 1 C1 bmse000116 3 6 1 26.578 1 1 1 1 C2 bmse000116 3 6 1 26.578 1 1 1 1 C3 bmse000116 3 7 1 25.493 1 1 1 1 C1 bmse000116 3 7 1 25.493 1 1 1 1 C2 bmse000116 3 7 1 25.493 1 1 1 1 C3 bmse000116 3 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 bmse000116 _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 8 _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' 6493.50649350649 bmse000116 4 2 C 13 'Full C' 18854.049891114 bmse000116 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 1 $software_1 bmse000116 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000116 4 2 bmse000116 4 3 bmse000116 4 4 bmse000116 4 5 bmse000116 4 6 bmse000116 4 7 bmse000116 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.107 1JCH bmse000116 4 1 2 49.792 1JCH bmse000116 4 2 1 3.156 1JCH bmse000116 4 2 2 47.375 1JCH bmse000116 4 3 1 3.046 1JCH bmse000116 4 3 2 41.518 1JCH bmse000116 4 4 1 3.108 1JCH bmse000116 4 4 2 39.321 1JCH bmse000116 4 5 1 1.774 1JCH bmse000116 4 5 2 26.690 1JCH bmse000116 4 6 1 2.106 1JCH bmse000116 4 6 2 26.660 1JCH bmse000116 4 7 1 1.788 1JCH bmse000116 4 7 2 25.522 1JCH bmse000116 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.107 1 1 1 1 H21 bmse000116 4 1 1 3.107 1 1 1 1 H22 bmse000116 4 1 1 3.107 1 1 1 1 H23 bmse000116 4 1 1 3.107 1 1 1 1 H24 bmse000116 4 1 2 49.792 1 1 1 1 C6 bmse000116 4 1 2 49.792 1 1 1 1 C7 bmse000116 4 2 1 3.156 1 1 1 1 H21 bmse000116 4 2 1 3.156 1 1 1 1 H22 bmse000116 4 2 1 3.156 1 1 1 1 H23 bmse000116 4 2 1 3.156 1 1 1 1 H15 bmse000116 4 2 2 47.375 1 1 1 1 C6 bmse000116 4 2 2 47.375 1 1 1 1 C7 bmse000116 4 3 1 3.046 1 1 1 1 H17 bmse000116 4 3 1 3.046 1 1 1 1 H18 bmse000116 4 3 1 3.046 1 1 1 1 H19 bmse000116 4 3 1 3.046 1 1 1 1 H20 bmse000116 4 3 2 41.518 1 1 1 1 C4 bmse000116 4 3 2 41.518 1 1 1 1 C5 bmse000116 4 4 1 3.108 1 1 1 1 H17 bmse000116 4 4 1 3.108 1 1 1 1 H18 bmse000116 4 4 1 3.108 1 1 1 1 H19 bmse000116 4 4 1 3.108 1 1 1 1 H20 bmse000116 4 4 2 39.321 1 1 1 1 C4 bmse000116 4 4 2 39.321 1 1 1 1 C5 bmse000116 4 5 1 1.774 1 1 1 1 H11 bmse000116 4 5 1 1.774 1 1 1 1 H12 bmse000116 4 5 1 1.774 1 1 1 1 H13 bmse000116 4 5 1 1.774 1 1 1 1 H14 bmse000116 4 5 1 1.774 1 1 1 1 H15 bmse000116 4 5 1 1.774 1 1 1 1 H16 bmse000116 4 5 2 26.690 1 1 1 1 C1 bmse000116 4 5 2 26.690 1 1 1 1 C2 bmse000116 4 5 2 26.690 1 1 1 1 C3 bmse000116 4 6 1 2.106 1 1 1 1 H11 bmse000116 4 6 1 2.106 1 1 1 1 H12 bmse000116 4 6 1 2.106 1 1 1 1 H13 bmse000116 4 6 1 2.106 1 1 1 1 H14 bmse000116 4 6 1 2.106 1 1 1 1 H15 bmse000116 4 6 1 2.106 1 1 1 1 H16 bmse000116 4 6 2 26.660 1 1 1 1 C1 bmse000116 4 6 2 26.660 1 1 1 1 C2 bmse000116 4 6 2 26.660 1 1 1 1 C3 bmse000116 4 7 1 1.788 1 1 1 1 H11 bmse000116 4 7 1 1.788 1 1 1 1 H12 bmse000116 4 7 1 1.788 1 1 1 1 H13 bmse000116 4 7 1 1.788 1 1 1 1 H14 bmse000116 4 7 1 1.788 1 1 1 1 H15 bmse000116 4 7 1 1.788 1 1 1 1 H16 bmse000116 4 7 2 25.522 1 1 1 1 C1 bmse000116 4 7 2 25.522 1 1 1 1 C2 bmse000116 4 7 2 25.522 1 1 1 1 C3 bmse000116 4 stop_ save_