data_bmse000008 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000008 _Entry.Title D_allose _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _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/BMSE000008 _Entry.BMRB_internal_directory_name D_allose 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. ? bmse000008 2 Mark Anderson M. E. bmse000008 3 John Markley J. L. bmse000008 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 bmse000008 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000008 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse000008 '1H chemical shifts' 21 bmse000008 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' bmse000008 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000008 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000008 4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000008 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000008 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000008 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000008 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000008 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000008 10 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000008 11 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000008 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000008 13 . . 2011-03-08 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000008 14 . . 2011-03-08 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000008 15 . . 2011-03-29 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000008 16 . . 2011-03-29 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000008 17 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000008 18 . . 2011-07-07 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000008 19 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000008 20 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from D-allose for database consistency' bmse000008 21 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000008 22 . . 2012-07-17 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000008 23 . . 2012-07-17 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000008 24 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000008 25 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000008 26 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164862 to database loop' bmse000008 27 . . 2012-09-17 2006-02-23 update BMRB 'Fixed bad reference concentrations' bmse000008 28 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000008 29 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000008 30 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000008 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000008 _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. bmse000008 1 2 T. Barrett T. ? bmse000008 1 3 D. Benson D. A. bmse000008 1 4 S. Bryant S. H. bmse000008 1 5 K. Canese K. ? bmse000008 1 6 V. Chetvenin V. ? bmse000008 1 7 D. Church D. M. bmse000008 1 8 M. DiCuccio M. ? bmse000008 1 9 R. Edgar R. ? bmse000008 1 10 S. Federhen S. ? bmse000008 1 11 L. Geer L. Y. bmse000008 1 12 W. Helmberg W. ? bmse000008 1 13 Y. Kapustin Y. ? bmse000008 1 14 D. Kenton D. L. bmse000008 1 15 O. Khovayko O. ? bmse000008 1 16 D. Lipman D. J. bmse000008 1 17 T. Madden T. L. bmse000008 1 18 D. Maglott D. R. bmse000008 1 19 J. Ostell J. ? bmse000008 1 20 K. Pruitt K. D. bmse000008 1 21 G. Schuler G. D. bmse000008 1 22 L. Schriml L. M. bmse000008 1 23 E. Sequeira E. ? bmse000008 1 24 S. Sherry S. T. bmse000008 1 25 K. Sirotkin K. ? bmse000008 1 26 A. Souvorov A. ? bmse000008 1 27 G. Starchenko G. ? bmse000008 1 28 T. Suzek T. O. bmse000008 1 29 R. Tatusov R. ? bmse000008 1 30 T. Tatusova T. A. bmse000008 1 31 L. Bagner L. ? bmse000008 1 32 E. Yaschenko E. ? bmse000008 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000008 _Assembly.ID 1 _Assembly.Name D-Allose _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 D_allose 1 $D_allose yes native no no bmse000008 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_allose _Entity.Sf_category entity _Entity.Sf_framecode D_allose _Entity.Entry_ID bmse000008 _Entity.ID 1 _Entity.Name D-allose _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 bmse000008 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 bmse000008 _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 $D_allose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000008 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 bmse000008 _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 $D_allose 'chemical synthesis' bmse000008 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 bmse000008 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-Allose _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O6' _Chem_comp.Formula_weight 180.1558800000 _Chem_comp.Formula_mono_iso_wt_nat 180.063388118 _Chem_comp.Formula_mono_iso_wt_13C 186.083517145 _Chem_comp.Formula_mono_iso_wt_15N 180.063388118 _Chem_comp.Formula_mono_iso_wt_13C_15N 186.083517145 _Chem_comp.Image_file_name bmse000008.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000008.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 D-Allose synonym bmse000008 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/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 ; INCHI na na bmse000008 1 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 INCHI ALATIS 3.003 bmse000008 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 (3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol IUPAC bmse000008 1 (3R,4R,5R,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol IUPAC_TRADITIONAL bmse000008 1 (3R,4R,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_CAS bmse000008 1 (3R,4R,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_OPENEYE bmse000008 1 (3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol IUPAC_SYSTEMATIC bmse000008 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O bmse000008 1 canonical C(C1C(C(C(C(O1)O)O)O)O)O bmse000008 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 C2 C 5.1350 0.5000 1 bmse000008 1 C3 C 5.1350 -0.5000 2 bmse000008 1 O12 O 4.2690 1.0000 3 bmse000008 1 C1 C 6.0010 1.0000 4 bmse000008 1 C4 C 4.2690 -1.0000 5 bmse000008 1 O8 O 6.0010 -1.0000 6 bmse000008 1 C6 C 3.4030 0.5000 7 bmse000008 1 O7 O 6.0010 2.0000 8 bmse000008 1 C5 C 3.4030 -0.5000 9 bmse000008 1 O9 O 4.2690 -2.0000 10 bmse000008 1 O11 O 2.5369 1.0000 11 bmse000008 1 O10 O 2.5369 -1.0000 12 bmse000008 1 H15 H 5.1350 1.1200 13 bmse000008 1 H16 H 5.1350 -1.1200 14 bmse000008 1 H13 H 6.2131 0.4174 15 bmse000008 1 H14 H 6.6116 1.1077 16 bmse000008 1 H17 H 4.8059 -1.3100 17 bmse000008 1 H21 H 6.5380 -0.6900 18 bmse000008 1 H19 H 2.8660 0.1900 19 bmse000008 1 H20 H 6.5380 2.3100 20 bmse000008 1 H18 H 3.4030 -1.1200 21 bmse000008 1 H22 H 3.7321 -2.3100 22 bmse000008 1 H24 H 2.5369 1.6200 23 bmse000008 1 H23 H 2.0000 -0.6900 24 bmse000008 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C2 C1 BMRB bmse000008 1 C3 C2 BMRB bmse000008 1 O12 O3 BMRB bmse000008 1 C1 C4 BMRB bmse000008 1 C4 C5 BMRB bmse000008 1 O8 O6 BMRB bmse000008 1 C6 C7 BMRB bmse000008 1 O7 O8 BMRB bmse000008 1 C5 C9 BMRB bmse000008 1 O9 O10 BMRB bmse000008 1 O11 O11 BMRB bmse000008 1 O10 O12 BMRB bmse000008 1 H15 H13 BMRB bmse000008 1 H16 H14 BMRB bmse000008 1 H13 H15 BMRB bmse000008 1 H14 H16 BMRB bmse000008 1 H17 H17 BMRB bmse000008 1 H21 H18 BMRB bmse000008 1 H19 H19 BMRB bmse000008 1 H20 H20 BMRB bmse000008 1 H18 H21 BMRB bmse000008 1 H22 H22 BMRB bmse000008 1 H24 H23 BMRB bmse000008 1 H23 H24 BMRB bmse000008 1 C2 C2 ALATIS bmse000008 1 C3 C3 ALATIS bmse000008 1 O12 O12 ALATIS bmse000008 1 C1 C1 ALATIS bmse000008 1 C4 C4 ALATIS bmse000008 1 O8 O8 ALATIS bmse000008 1 C6 C6 ALATIS bmse000008 1 O7 O7 ALATIS bmse000008 1 C5 C5 ALATIS bmse000008 1 O9 O9 ALATIS bmse000008 1 O11 O11 ALATIS bmse000008 1 O10 O10 ALATIS bmse000008 1 H15 H15 ALATIS bmse000008 1 H16 H16 ALATIS bmse000008 1 H13 H13 ALATIS bmse000008 1 H14 H14 ALATIS bmse000008 1 H17 H17 ALATIS bmse000008 1 H21 H21 ALATIS bmse000008 1 H19 H19 ALATIS bmse000008 1 H20 H20 ALATIS bmse000008 1 H18 H18 ALATIS bmse000008 1 H22 H22 ALATIS bmse000008 1 H24 H24 ALATIS bmse000008 1 H23 H23 ALATIS bmse000008 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 C2 C3 bmse000008 1 2 covalent SING C2 O12 bmse000008 1 3 covalent SING C2 C1 bmse000008 1 4 covalent SING C2 H15 bmse000008 1 5 covalent SING C3 C4 bmse000008 1 6 covalent SING C3 O8 bmse000008 1 7 covalent SING C3 H16 bmse000008 1 8 covalent SING O12 C6 bmse000008 1 9 covalent SING C1 O7 bmse000008 1 10 covalent SING C1 H13 bmse000008 1 11 covalent SING C1 H14 bmse000008 1 12 covalent SING C4 C5 bmse000008 1 13 covalent SING C4 O9 bmse000008 1 14 covalent SING C4 H17 bmse000008 1 15 covalent SING O8 H21 bmse000008 1 16 covalent SING C6 C5 bmse000008 1 17 covalent SING C6 O11 bmse000008 1 18 covalent SING C6 H19 bmse000008 1 19 covalent SING O7 H20 bmse000008 1 20 covalent SING C5 O10 bmse000008 1 21 covalent SING C5 H18 bmse000008 1 22 covalent SING O9 H22 bmse000008 1 23 covalent SING O11 H24 bmse000008 1 24 covalent SING O10 H23 bmse000008 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 85164862 sid D-Allose 'matching entry' bmse000008 1 no PubChem 4657 sid D-Allose 'matching entry' bmse000008 1 no PubChem 439507 cid D-Allose 'matching entry' bmse000008 1 no KEGG C01487 'compound ID' D-Allose 'matching entry' bmse000008 1 no 'CAS Registry' 2595-97-3 'registry number' D-Allose 'matching entry' bmse000008 1 no CHEBI 17393 ? D-Allose 'matching entry' bmse000008 1 no PDB ALL 'Chemical Component' D-Allose 'matching entry' bmse000008 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 bmse000008 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000008 _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 D-allose 'natural abundance' 1 $D_allose Solute 100 mM sigma D-allose bmse000008 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000008 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000008 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000008 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000008 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000008 _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 D-allose 'natural abundance' 1 $D_allose Solute 0.5 mM sigma D-allose bmse000008 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000008 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000008 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000008 2 5 DSS ? ? ? Reference 2.5 uM ? ? bmse000008 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000008 _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 D-allose 'natural abundance' 1 $D_allose Solute 2.0 mM sigma D-allose bmse000008 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000008 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000008 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000008 3 5 DSS ? ? ? Reference 10 uM ? ? bmse000008 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 bmse000008 _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 bmse000008 1 temperature 298 K bmse000008 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000008 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000008 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000008 1 Processing bmse000008 1 'Data analysis' bmse000008 1 'Peak picking' bmse000008 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 bmse000008 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000008 _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 bmse000008 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000008 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000008 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000008 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000008 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000008 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000008 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000008 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000008 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000008 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000008 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' bmse000008 1 1 00.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000008 1 1 01.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000008 1 2 1H_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000008 1 2 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000008 1 2 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000008 1 3 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000008 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000008 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000008 1 4 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000008 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000008 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000008 1 5 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000008 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000008 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000008 1 6 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000008 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000008 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000008 1 7 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000008 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000008 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000008 1 8 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000008 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000008 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000008 1 9 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000008 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000008 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000008 1 10 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000008 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000008 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000008 1 11 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000008 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 bmse000008 _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 bmse000008 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000008 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 bmse000008 _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 bmse000008 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000008 1 3 '1D 1H' 1 $sample_1 bmse000008 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000008 1 5 '1D 13C' 1 $sample_1 bmse000008 1 6 '1D DEPT90' 1 $sample_1 bmse000008 1 7 '1D DEPT135' 1 $sample_1 bmse000008 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000008 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000008 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000008 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000008 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 bmse000008 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 C2 C 13 76.325 4 C1 bmse000008 1 2 1 1 1 C2 C 13 73.950 4 C1 bmse000008 1 3 1 1 1 C2 C 13 73.883 4 C1 bmse000008 1 4 1 1 1 C2 C 13 69.492 4 C1 bmse000008 1 5 1 1 1 C3 C 13 76.325 4 C2 bmse000008 1 6 1 1 1 C3 C 13 73.950 4 C2 bmse000008 1 7 1 1 1 C3 C 13 73.883 4 C2 bmse000008 1 8 1 1 1 C3 C 13 69.492 4 C2 bmse000008 1 9 1 1 1 C1 C 13 63.869 1 C4 bmse000008 1 10 1 1 1 C4 C 13 76.325 4 C5 bmse000008 1 11 1 1 1 C4 C 13 73.950 4 C5 bmse000008 1 12 1 1 1 C4 C 13 73.883 4 C5 bmse000008 1 13 1 1 1 C4 C 13 69.492 4 C5 bmse000008 1 14 1 1 1 C6 C 13 96.131 1 C7 bmse000008 1 15 1 1 1 C5 C 13 76.325 4 C9 bmse000008 1 16 1 1 1 C5 C 13 73.950 4 C9 bmse000008 1 17 1 1 1 C5 C 13 73.883 4 C9 bmse000008 1 18 1 1 1 C5 C 13 69.492 4 C9 bmse000008 1 19 1 1 1 H15 H 1 4.159 4 H13 bmse000008 1 20 1 1 1 H15 H 1 3.774 4 H13 bmse000008 1 21 1 1 1 H15 H 1 3.627 4 H13 bmse000008 1 22 1 1 1 H15 H 1 3.406 4 H13 bmse000008 1 23 1 1 1 H16 H 1 4.159 4 H14 bmse000008 1 24 1 1 1 H16 H 1 3.774 4 H14 bmse000008 1 25 1 1 1 H16 H 1 3.627 4 H14 bmse000008 1 26 1 1 1 H16 H 1 3.406 4 H14 bmse000008 1 27 1 1 1 H13 H 1 3.868 20 H15 bmse000008 1 28 1 1 1 H13 H 1 3.688 20 H15 bmse000008 1 29 1 1 1 H14 H 1 3.868 20 H16 bmse000008 1 30 1 1 1 H14 H 1 3.688 20 H16 bmse000008 1 31 1 1 1 H17 H 1 4.159 4 H17 bmse000008 1 32 1 1 1 H17 H 1 3.774 4 H17 bmse000008 1 33 1 1 1 H17 H 1 3.627 4 H17 bmse000008 1 34 1 1 1 H17 H 1 3.406 4 H17 bmse000008 1 35 1 1 1 H19 H 1 4.875 1 H19 bmse000008 1 36 1 1 1 H18 H 1 4.159 4 H21 bmse000008 1 37 1 1 1 H18 H 1 3.774 4 H21 bmse000008 1 38 1 1 1 H18 H 1 3.627 4 H21 bmse000008 1 39 1 1 1 H18 H 1 3.406 4 H21 bmse000008 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 bmse000008 1 1 5 bmse000008 1 1 10 bmse000008 1 1 15 bmse000008 1 2 2 bmse000008 1 2 6 bmse000008 1 2 11 bmse000008 1 2 16 bmse000008 1 3 3 bmse000008 1 3 7 bmse000008 1 3 12 bmse000008 1 3 17 bmse000008 1 4 4 bmse000008 1 4 8 bmse000008 1 4 13 bmse000008 1 4 18 bmse000008 1 5 19 bmse000008 1 5 23 bmse000008 1 5 31 bmse000008 1 5 36 bmse000008 1 6 20 bmse000008 1 6 24 bmse000008 1 6 32 bmse000008 1 6 37 bmse000008 1 7 21 bmse000008 1 7 25 bmse000008 1 7 33 bmse000008 1 7 38 bmse000008 1 8 22 bmse000008 1 8 26 bmse000008 1 8 34 bmse000008 1 8 39 bmse000008 1 9 27 bmse000008 1 9 29 bmse000008 1 10 28 bmse000008 1 10 30 bmse000008 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000008 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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, 0.5 mM' _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 bmse000008 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 bmse000008 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000008 1 2 bmse000008 1 3 bmse000008 1 4 bmse000008 1 5 bmse000008 1 6 bmse000008 1 7 bmse000008 1 8 bmse000008 1 9 bmse000008 1 10 bmse000008 1 11 bmse000008 1 12 bmse000008 1 13 bmse000008 1 14 bmse000008 1 15 bmse000008 1 16 bmse000008 1 17 bmse000008 1 18 bmse000008 1 19 bmse000008 1 20 bmse000008 1 21 bmse000008 1 22 bmse000008 1 23 bmse000008 1 24 bmse000008 1 25 bmse000008 1 26 bmse000008 1 27 bmse000008 1 28 bmse000008 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 0.82 Height bmse000008 1 2 1.61 Height bmse000008 1 3 0.88 Height bmse000008 1 4 0.73 Height bmse000008 1 5 0.89 Height bmse000008 1 6 0.97 Height bmse000008 1 7 1.13 Height bmse000008 1 8 0.20 Height bmse000008 1 9 0.54 Height bmse000008 1 10 0.36 Height bmse000008 1 11 0.49 Height bmse000008 1 12 0.54 Height bmse000008 1 13 0.54 Height bmse000008 1 14 0.54 Height bmse000008 1 15 0.61 Height bmse000008 1 16 0.56 Height bmse000008 1 17 1.07 Height bmse000008 1 18 0.83 Height bmse000008 1 19 0.86 Height bmse000008 1 20 0.63 Height bmse000008 1 21 0.98 Height bmse000008 1 22 1.01 Height bmse000008 1 23 0.74 Height bmse000008 1 24 0.73 Height bmse000008 1 25 0.88 Height bmse000008 1 26 0.87 Height bmse000008 1 27 0.88 Height bmse000008 1 28 0.87 Height bmse000008 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 4.1653 bmse000008 1 2 1 4.1594 bmse000008 1 3 1 4.1536 bmse000008 1 4 1 3.8829 bmse000008 1 5 1 3.8789 bmse000008 1 6 1 3.8585 bmse000008 1 7 1 3.8547 bmse000008 1 8 1 3.8027 bmse000008 1 9 1 3.7929 bmse000008 1 10 1 3.7891 bmse000008 1 11 1 3.7813 bmse000008 1 12 1 3.7775 bmse000008 1 13 1 3.7728 bmse000008 1 14 1 3.7687 bmse000008 1 15 1 3.7611 bmse000008 1 16 1 3.7572 bmse000008 1 17 1 3.7067 bmse000008 1 18 1 3.6950 bmse000008 1 19 1 3.6825 bmse000008 1 20 1 3.6707 bmse000008 1 21 1 3.6402 bmse000008 1 22 1 3.6342 bmse000008 1 23 1 3.6199 bmse000008 1 24 1 3.6141 bmse000008 1 25 1 3.4175 bmse000008 1 26 1 3.4114 bmse000008 1 27 1 3.4010 bmse000008 1 28 1 3.3949 bmse000008 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000008 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _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 '1D 1H, 2.0 mM' _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 bmse000008 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 bmse000008 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000008 2 2 bmse000008 2 3 bmse000008 2 4 bmse000008 2 5 bmse000008 2 6 bmse000008 2 7 bmse000008 2 8 bmse000008 2 9 bmse000008 2 10 bmse000008 2 11 bmse000008 2 12 bmse000008 2 13 bmse000008 2 14 bmse000008 2 15 bmse000008 2 16 bmse000008 2 17 bmse000008 2 18 bmse000008 2 19 bmse000008 2 20 bmse000008 2 21 bmse000008 2 22 bmse000008 2 23 bmse000008 2 24 bmse000008 2 25 bmse000008 2 26 bmse000008 2 27 bmse000008 2 28 bmse000008 2 29 bmse000008 2 30 bmse000008 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 1.71 Height bmse000008 2 2 3.32 Height bmse000008 2 3 1.80 Height bmse000008 2 4 1.51 Height bmse000008 2 5 1.80 Height bmse000008 2 6 1.99 Height bmse000008 2 7 2.29 Height bmse000008 2 8 0.44 Height bmse000008 2 9 1.10 Height bmse000008 2 10 0.72 Height bmse000008 2 11 1.01 Height bmse000008 2 12 1.08 Height bmse000008 2 13 1.09 Height bmse000008 2 14 1.08 Height bmse000008 2 15 1.24 Height bmse000008 2 16 1.12 Height bmse000008 2 17 2.30 Height bmse000008 2 18 1.75 Height bmse000008 2 19 1.84 Height bmse000008 2 20 1.35 Height bmse000008 2 21 0.37 Height bmse000008 2 22 2.06 Height bmse000008 2 23 2.11 Height bmse000008 2 24 0.39 Height bmse000008 2 25 1.56 Height bmse000008 2 26 1.51 Height bmse000008 2 27 1.91 Height bmse000008 2 28 1.86 Height bmse000008 2 29 1.89 Height bmse000008 2 30 1.85 Height bmse000008 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 4.1639 bmse000008 2 2 1 4.1580 bmse000008 2 3 1 4.1521 bmse000008 2 4 1 3.8828 bmse000008 2 5 1 3.8787 bmse000008 2 6 1 3.8585 bmse000008 2 7 1 3.8545 bmse000008 2 8 1 3.8022 bmse000008 2 9 1 3.7925 bmse000008 2 10 1 3.7887 bmse000008 2 11 1 3.7810 bmse000008 2 12 1 3.7771 bmse000008 2 13 1 3.7724 bmse000008 2 14 1 3.7682 bmse000008 2 15 1 3.7608 bmse000008 2 16 1 3.7567 bmse000008 2 17 1 3.7060 bmse000008 2 18 1 3.6943 bmse000008 2 19 1 3.6817 bmse000008 2 20 1 3.6700 bmse000008 2 21 1 3.6462 bmse000008 2 22 1 3.6394 bmse000008 2 23 1 3.6335 bmse000008 2 24 1 3.6257 bmse000008 2 25 1 3.6192 bmse000008 2 26 1 3.6133 bmse000008 2 27 1 3.4165 bmse000008 2 28 1 3.4104 bmse000008 2 29 1 3.3999 bmse000008 2 30 1 3.3938 bmse000008 2 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000008 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 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 bmse000008 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 bmse000008 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000008 3 2 bmse000008 3 3 bmse000008 3 4 bmse000008 3 5 bmse000008 3 6 bmse000008 3 7 bmse000008 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.2 ? integration bmse000008 3 2 1.1 ? integration bmse000008 3 3 1.4 ? integration bmse000008 3 4 1.5 ? integration bmse000008 3 5 1.3 ? integration bmse000008 3 6 1.3 ? integration bmse000008 3 7 1 0.5 integration bmse000008 3 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 4.875 d bmse000008 3 2 1 4.159 t bmse000008 3 3 1 3.868 dd bmse000008 3 4 1 3.774 m bmse000008 3 5 1 3.688 m bmse000008 3 6 1 3.627 dd bmse000008 3 7 1 3.406 dd bmse000008 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 4.875 1 1 1 1 H19 bmse000008 3 2 1 4.159 1 1 1 1 H15 bmse000008 3 2 1 4.159 1 1 1 1 H16 bmse000008 3 2 1 4.159 1 1 1 1 H17 bmse000008 3 2 1 4.159 1 1 1 1 H18 bmse000008 3 3 1 3.868 1 1 1 1 H13 bmse000008 3 3 1 3.868 1 1 1 1 H14 bmse000008 3 4 1 3.774 1 1 1 1 H15 bmse000008 3 4 1 3.774 1 1 1 1 H16 bmse000008 3 4 1 3.774 1 1 1 1 H17 bmse000008 3 4 1 3.774 1 1 1 1 H18 bmse000008 3 5 1 3.688 1 1 1 1 H13 bmse000008 3 5 1 3.688 1 1 1 1 H14 bmse000008 3 6 1 3.627 1 1 1 1 H15 bmse000008 3 6 1 3.627 1 1 1 1 H16 bmse000008 3 6 1 3.627 1 1 1 1 H17 bmse000008 3 6 1 3.627 1 1 1 1 H18 bmse000008 3 7 1 3.406 1 1 1 1 H15 bmse000008 3 7 1 3.406 1 1 1 1 H16 bmse000008 3 7 1 3.406 1 1 1 1 H17 bmse000008 3 7 1 3.406 1 1 1 1 H18 bmse000008 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000008 3 2 bmse000008 3 3 bmse000008 3 4 bmse000008 3 5 bmse000008 3 6 bmse000008 3 7 bmse000008 3 8 bmse000008 3 9 bmse000008 3 10 bmse000008 3 11 bmse000008 3 12 bmse000008 3 13 bmse000008 3 14 bmse000008 3 15 bmse000008 3 16 bmse000008 3 17 bmse000008 3 18 bmse000008 3 19 bmse000008 3 20 bmse000008 3 21 bmse000008 3 22 bmse000008 3 23 bmse000008 3 24 bmse000008 3 25 bmse000008 3 26 bmse000008 3 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 34175720 Height bmse000008 3 2 60652084 Height bmse000008 3 3 36619592 Height bmse000008 3 4 36098336 Height bmse000008 3 5 35544388 Height bmse000008 3 6 45995636 Height bmse000008 3 7 46678664 Height bmse000008 3 8 10065614 Height bmse000008 3 9 21861064 Height bmse000008 3 10 21586296 Height bmse000008 3 11 26334928 Height bmse000008 3 12 21375810 Height bmse000008 3 13 26379542 Height bmse000008 3 14 23327666 Height bmse000008 3 15 41320452 Height bmse000008 3 16 36943864 Height bmse000008 3 17 30713890 Height bmse000008 3 18 23628538 Height bmse000008 3 19 37443300 Height bmse000008 3 20 40035856 Height bmse000008 3 21 30281278 Height bmse000008 3 22 26593052 Height bmse000008 3 23 31963688 Height bmse000008 3 24 31598224 Height bmse000008 3 25 30651394 Height bmse000008 3 26 29788306 Height bmse000008 3 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 4.164 bmse000008 3 2 1 4.159 bmse000008 3 3 1 4.153 bmse000008 3 4 1 3.881 bmse000008 3 5 1 3.878 bmse000008 3 6 1 3.856 bmse000008 3 7 1 3.854 bmse000008 3 8 1 3.797 bmse000008 3 9 1 3.788 bmse000008 3 10 1 3.779 bmse000008 3 11 1 3.772 bmse000008 3 12 1 3.767 bmse000008 3 13 1 3.760 bmse000008 3 14 1 3.756 bmse000008 3 15 1 3.705 bmse000008 3 16 1 3.693 bmse000008 3 17 1 3.680 bmse000008 3 18 1 3.669 bmse000008 3 19 1 3.638 bmse000008 3 20 1 3.633 bmse000008 3 21 1 3.618 bmse000008 3 22 1 3.612 bmse000008 3 23 1 3.415 bmse000008 3 24 1 3.410 bmse000008 3 25 1 3.398 bmse000008 3 26 1 3.393 bmse000008 3 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 bmse000008 _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 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 bmse000008 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 bmse000008 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000008 4 2 bmse000008 4 3 bmse000008 4 4 bmse000008 4 5 bmse000008 4 6 bmse000008 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 96.131 bmse000008 4 2 1 76.325 bmse000008 4 3 1 73.95 bmse000008 4 4 1 73.883 bmse000008 4 5 1 69.492 bmse000008 4 6 1 63.869 bmse000008 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 96.131 1 1 1 1 C6 bmse000008 4 2 1 76.325 1 1 1 1 C2 bmse000008 4 2 1 76.325 1 1 1 1 C3 bmse000008 4 2 1 76.325 1 1 1 1 C4 bmse000008 4 2 1 76.325 1 1 1 1 C5 bmse000008 4 3 1 73.95 1 1 1 1 C2 bmse000008 4 3 1 73.95 1 1 1 1 C3 bmse000008 4 3 1 73.95 1 1 1 1 C4 bmse000008 4 3 1 73.95 1 1 1 1 C5 bmse000008 4 4 1 73.883 1 1 1 1 C2 bmse000008 4 4 1 73.883 1 1 1 1 C3 bmse000008 4 4 1 73.883 1 1 1 1 C4 bmse000008 4 4 1 73.883 1 1 1 1 C5 bmse000008 4 5 1 69.492 1 1 1 1 C2 bmse000008 4 5 1 69.492 1 1 1 1 C3 bmse000008 4 5 1 69.492 1 1 1 1 C4 bmse000008 4 5 1 69.492 1 1 1 1 C5 bmse000008 4 6 1 63.869 1 1 1 1 C1 bmse000008 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000008 4 2 bmse000008 4 3 bmse000008 4 4 bmse000008 4 5 bmse000008 4 6 bmse000008 4 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 150354784 Height bmse000008 4 2 156947248 Height bmse000008 4 3 165370400 Height bmse000008 4 4 155055312 Height bmse000008 4 5 174907472 Height bmse000008 4 6 154990320 Height bmse000008 4 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 96.144 bmse000008 4 2 1 76.343 bmse000008 4 3 1 73.971 bmse000008 4 4 1 73.901 bmse000008 4 5 1 69.508 bmse000008 4 6 1 63.888 bmse000008 4 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 bmse000008 _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 6 _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' 29761.9047619048 bmse000008 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 1 $software_1 bmse000008 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000008 5 2 bmse000008 5 3 bmse000008 5 4 bmse000008 5 5 bmse000008 5 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 96.1 bmse000008 5 2 1 76.295 bmse000008 5 3 1 73.92 bmse000008 5 4 1 73.852 bmse000008 5 5 1 69.462 bmse000008 5 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 96.1 1 1 1 1 C6 bmse000008 5 2 1 76.295 1 1 1 1 C2 bmse000008 5 2 1 76.295 1 1 1 1 C3 bmse000008 5 2 1 76.295 1 1 1 1 C4 bmse000008 5 2 1 76.295 1 1 1 1 C5 bmse000008 5 3 1 73.92 1 1 1 1 C2 bmse000008 5 3 1 73.92 1 1 1 1 C3 bmse000008 5 3 1 73.92 1 1 1 1 C4 bmse000008 5 3 1 73.92 1 1 1 1 C5 bmse000008 5 4 1 73.852 1 1 1 1 C2 bmse000008 5 4 1 73.852 1 1 1 1 C3 bmse000008 5 4 1 73.852 1 1 1 1 C4 bmse000008 5 4 1 73.852 1 1 1 1 C5 bmse000008 5 5 1 69.462 1 1 1 1 C2 bmse000008 5 5 1 69.462 1 1 1 1 C3 bmse000008 5 5 1 69.462 1 1 1 1 C4 bmse000008 5 5 1 69.462 1 1 1 1 C5 bmse000008 5 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 bmse000008 _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 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 bmse000008 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 bmse000008 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000008 6 2 bmse000008 6 3 bmse000008 6 4 bmse000008 6 5 bmse000008 6 6 bmse000008 6 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 96.131 positive bmse000008 6 2 1 76.325 positive bmse000008 6 3 1 73.952 positive bmse000008 6 4 1 73.883 positive bmse000008 6 5 1 69.494 positive bmse000008 6 6 1 63.871 negative bmse000008 6 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 96.131 1 1 1 1 C6 bmse000008 6 2 1 76.325 1 1 1 1 C2 bmse000008 6 2 1 76.325 1 1 1 1 C3 bmse000008 6 2 1 76.325 1 1 1 1 C4 bmse000008 6 2 1 76.325 1 1 1 1 C5 bmse000008 6 3 1 73.952 1 1 1 1 C2 bmse000008 6 3 1 73.952 1 1 1 1 C3 bmse000008 6 3 1 73.952 1 1 1 1 C4 bmse000008 6 3 1 73.952 1 1 1 1 C5 bmse000008 6 4 1 73.883 1 1 1 1 C2 bmse000008 6 4 1 73.883 1 1 1 1 C3 bmse000008 6 4 1 73.883 1 1 1 1 C4 bmse000008 6 4 1 73.883 1 1 1 1 C5 bmse000008 6 5 1 69.494 1 1 1 1 C2 bmse000008 6 5 1 69.494 1 1 1 1 C3 bmse000008 6 5 1 69.494 1 1 1 1 C4 bmse000008 6 5 1 69.494 1 1 1 1 C5 bmse000008 6 6 1 63.871 1 1 1 1 C1 bmse000008 6 stop_ save_