data_bmse000013 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000013 _Entry.Title D_galactose _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/BMSE000013 _Entry.BMRB_internal_directory_name D_galactose 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. ? bmse000013 2 Mark Anderson M. E. bmse000013 3 John Markley J. L. bmse000013 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 bmse000013 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000013 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 36 bmse000013 '1H chemical shifts' 32 bmse000013 stop_ loop_ _Release.Release_number _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' bmse000013 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000013 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000013 4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000013 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000013 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000013 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000013 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000013 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000013 10 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000013 11 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000013 12 2010-11-30 2006-02-23 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000013 13 2011-01-14 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000013 14 2011-01-14 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000013 15 2011-02-24 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000013 16 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000013 17 2011-07-07 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000013 18 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000013 19 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000013 20 2012-07-16 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000013 21 2012-07-16 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000013 22 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000013 23 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000013 24 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000013 25 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164866 to database loop' bmse000013 26 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000013 27 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000013 28 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000013 29 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000013 30 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000013 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000013 _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. bmse000013 1 2 T. Barrett T. ? bmse000013 1 3 D. Benson D. A. bmse000013 1 4 S. Bryant S. H. bmse000013 1 5 K. Canese K. ? bmse000013 1 6 V. Chetvenin V. ? bmse000013 1 7 D. Church D. M. bmse000013 1 8 M. DiCuccio M. ? bmse000013 1 9 R. Edgar R. ? bmse000013 1 10 S. Federhen S. ? bmse000013 1 11 L. Geer L. Y. bmse000013 1 12 W. Helmberg W. ? bmse000013 1 13 Y. Kapustin Y. ? bmse000013 1 14 D. Kenton D. L. bmse000013 1 15 O. Khovayko O. ? bmse000013 1 16 D. Lipman D. J. bmse000013 1 17 T. Madden T. L. bmse000013 1 18 D. Maglott D. R. bmse000013 1 19 J. Ostell J. ? bmse000013 1 20 K. Pruitt K. D. bmse000013 1 21 G. Schuler G. D. bmse000013 1 22 L. Schriml L. M. bmse000013 1 23 E. Sequeira E. ? bmse000013 1 24 S. Sherry S. T. bmse000013 1 25 K. Sirotkin K. ? bmse000013 1 26 A. Souvorov A. ? bmse000013 1 27 G. Starchenko G. ? bmse000013 1 28 T. Suzek T. O. bmse000013 1 29 R. Tatusov R. ? bmse000013 1 30 T. Tatusova T. A. bmse000013 1 31 L. Bagner L. ? bmse000013 1 32 E. Yaschenko E. ? bmse000013 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000013 _Assembly.ID 1 _Assembly.Name D-(+)-Galactose _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_galactose 1 $D_galactose yes native no no bmse000013 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_galactose _Entity.Sf_category entity _Entity.Sf_framecode D_galactose _Entity.Entry_ID bmse000013 _Entity.ID 1 _Entity.Name D-(+)-Galactose _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 bmse000013 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 bmse000013 _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_galactose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000013 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 bmse000013 _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_galactose 'chemical synthesis' bmse000013 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 bmse000013 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-(+)-Galactose _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 bmse000013.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000013.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 alpha-D-Galactose synonym bmse000013 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 bmse000013 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 bmse000013 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol IUPAC bmse000013 1 (2S,3R,4S,5S,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol IUPAC_TRADITIONAL bmse000013 1 (2S,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_CAS bmse000013 1 (2S,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_OPENEYE bmse000013 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@H](O1)O)O)O)O)O bmse000013 1 canonical C(C1C(C(C(C(O1)O)O)O)O)O bmse000013 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 C6 C 3.4030 0.5000 1 bmse000013 1 C5 C 3.4030 -0.5000 2 bmse000013 1 C4 C 4.2690 -1.0000 3 bmse000013 1 C3 C 5.1350 -0.5000 4 bmse000013 1 C2 C 5.1350 0.5000 5 bmse000013 1 C1 C 6.0010 1.0000 6 bmse000013 1 O11 O 2.5369 1.0000 7 bmse000013 1 O10 O 2.5369 -1.0000 8 bmse000013 1 O9 O 4.2690 -2.0000 9 bmse000013 1 O8 O 6.0010 -1.0000 10 bmse000013 1 O12 O 4.2690 1.0000 11 bmse000013 1 O7 O 6.0010 2.0000 12 bmse000013 1 H19 H 2.8660 0.1900 13 bmse000013 1 H18 H 3.4030 -1.1200 14 bmse000013 1 H17 H 4.8059 -1.3100 15 bmse000013 1 H16 H 5.1350 -1.1200 16 bmse000013 1 H15 H 5.1350 1.1200 17 bmse000013 1 H13 H 6.2131 0.4174 18 bmse000013 1 H14 H 6.6116 1.1077 19 bmse000013 1 H24 H 2.5369 1.6200 20 bmse000013 1 H23 H 2.0000 -0.6900 21 bmse000013 1 H22 H 3.7321 -2.3100 22 bmse000013 1 H21 H 6.5380 -0.6900 23 bmse000013 1 H20 H 6.5380 2.3100 24 bmse000013 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C6 C1 BMRB bmse000013 1 C5 C2 BMRB bmse000013 1 C4 C3 BMRB bmse000013 1 C3 C4 BMRB bmse000013 1 C2 C5 BMRB bmse000013 1 C1 C6 BMRB bmse000013 1 O11 O7 BMRB bmse000013 1 O10 O8 BMRB bmse000013 1 O9 O9 BMRB bmse000013 1 O8 O10 BMRB bmse000013 1 O12 O11 BMRB bmse000013 1 O7 O12 BMRB bmse000013 1 H19 H13 BMRB bmse000013 1 H18 H14 BMRB bmse000013 1 H17 H15 BMRB bmse000013 1 H16 H16 BMRB bmse000013 1 H15 H17 BMRB bmse000013 1 H13 H18 BMRB bmse000013 1 H14 H19 BMRB bmse000013 1 H24 H20 BMRB bmse000013 1 H23 H21 BMRB bmse000013 1 H22 H22 BMRB bmse000013 1 H21 H23 BMRB bmse000013 1 H20 H24 BMRB bmse000013 1 C6 C6 ALATIS bmse000013 1 C5 C5 ALATIS bmse000013 1 C4 C4 ALATIS bmse000013 1 C3 C3 ALATIS bmse000013 1 C2 C2 ALATIS bmse000013 1 C1 C1 ALATIS bmse000013 1 O11 O11 ALATIS bmse000013 1 O10 O10 ALATIS bmse000013 1 O9 O9 ALATIS bmse000013 1 O8 O8 ALATIS bmse000013 1 O12 O12 ALATIS bmse000013 1 O7 O7 ALATIS bmse000013 1 H19 H19 ALATIS bmse000013 1 H18 H18 ALATIS bmse000013 1 H17 H17 ALATIS bmse000013 1 H16 H16 ALATIS bmse000013 1 H15 H15 ALATIS bmse000013 1 H13 H13 ALATIS bmse000013 1 H14 H14 ALATIS bmse000013 1 H24 H24 ALATIS bmse000013 1 H23 H23 ALATIS bmse000013 1 H22 H22 ALATIS bmse000013 1 H21 H21 ALATIS bmse000013 1 H20 H20 ALATIS bmse000013 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 C6 C5 bmse000013 1 2 covalent SING C6 O11 bmse000013 1 3 covalent SING C6 O12 bmse000013 1 4 covalent SING C6 H19 bmse000013 1 5 covalent SING C5 C4 bmse000013 1 6 covalent SING C5 O10 bmse000013 1 7 covalent SING C5 H18 bmse000013 1 8 covalent SING C4 C3 bmse000013 1 9 covalent SING C4 O9 bmse000013 1 10 covalent SING C4 H17 bmse000013 1 11 covalent SING C3 C2 bmse000013 1 12 covalent SING C3 O8 bmse000013 1 13 covalent SING C3 H16 bmse000013 1 14 covalent SING C2 C1 bmse000013 1 15 covalent SING C2 O12 bmse000013 1 16 covalent SING C2 H15 bmse000013 1 17 covalent SING C1 O7 bmse000013 1 18 covalent SING C1 H13 bmse000013 1 19 covalent SING C1 H14 bmse000013 1 20 covalent SING O11 H24 bmse000013 1 21 covalent SING O10 H23 bmse000013 1 22 covalent SING O9 H22 bmse000013 1 23 covalent SING O8 H21 bmse000013 1 24 covalent SING O7 H20 bmse000013 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 85164866 sid D-(+)-Galactose 'matching entry' bmse000013 1 no PubChem 4231 sid D-(+)-Galactose 'matching entry' bmse000013 1 no PubChem 439357 cid D-(+)-Galactose 'matching entry' bmse000013 1 no KEGG C00984 'compound ID' D-(+)-Galactose 'matching entry' bmse000013 1 no 'CAS Registry' 59-23-4 'registry number' D-(+)-Galactose 'matching entry' bmse000013 1 no PDB GLA 'Chemical Component' D-(+)-Galactose 'matching entry' bmse000013 1 no PDB GLB 'Chemical Component' D-(+)-Galactose 'matching entry' bmse000013 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 bmse000013 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000013 _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-galactose 'natural abundance' 1 $D_galactose Solute 100 mM sigma/aldrich D-galactose bmse000013 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000013 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000013 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000013 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000013 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000013 _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-galactose 'natural abundance' 1 $D_galactose Solute 0.5 mM sigma/aldrich D-galactose bmse000013 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000013 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000013 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000013 2 5 DSS ? ? ? Reference 2.5 uM ? ? bmse000013 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000013 _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-galactose 'natural abundance' 1 $D_galactose Solute 2.0 mM sigma/aldrich D-galactose bmse000013 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000013 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000013 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000013 3 5 DSS ? ? ? Reference 10 uM ? ? bmse000013 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 bmse000013 _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 bmse000013 1 temperature 298 K bmse000013 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000013 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000013 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000013 1 Processing bmse000013 1 'Data analysis' bmse000013 1 'Peak picking' bmse000013 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 bmse000013 _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 bmse000013 _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 bmse000013 _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 bmse000013 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000013 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000013 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000013 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000013 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000013 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000013 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000013 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000013 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000013 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000013 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000013 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000013 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000013 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000013 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000013 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000013 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000013 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000013 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000013 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000013 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000013 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000013 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000013 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000013 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000013 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000013 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000013 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000013 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000013 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000013 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000013 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000013 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000013 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000013 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000013 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000013 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000013 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000013 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000013 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000013 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000013 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000013 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000013 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000013 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 bmse000013 _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 bmse000013 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000013 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 bmse000013 _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 bmse000013 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000013 1 3 '1D 1H' 1 $sample_1 bmse000013 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000013 1 5 '1D 13C' 1 $sample_1 bmse000013 1 6 '1D DEPT90' 1 $sample_1 bmse000013 1 7 '1D DEPT135' 1 $sample_1 bmse000013 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000013 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000013 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000013 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 bmse000013 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 C6 C 13 99.185 1 C1 bmse000013 1 2 1 1 1 C6 C 13 95.014 1 C1 bmse000013 1 3 1 1 1 C5 C 13 74.591 4 C2 bmse000013 1 4 1 1 1 C5 C 13 71.066 4 C2 bmse000013 1 5 1 1 1 C5 C 13 75.518 4 C2 bmse000013 1 6 1 1 1 C5 C 13 71.890 4 C2 bmse000013 1 7 1 1 1 C5 C 13 72.032 4 C2 bmse000013 1 8 1 1 1 C5 C 13 71.471 4 C2 bmse000013 1 9 1 1 1 C5 C 13 77.897 4 C2 bmse000013 1 10 1 1 1 C5 C 13 73.218 4 C2 bmse000013 1 11 1 1 1 C4 C 13 74.591 4 C3 bmse000013 1 12 1 1 1 C4 C 13 71.066 4 C3 bmse000013 1 13 1 1 1 C4 C 13 75.518 4 C3 bmse000013 1 14 1 1 1 C4 C 13 71.890 4 C3 bmse000013 1 15 1 1 1 C4 C 13 72.032 4 C3 bmse000013 1 16 1 1 1 C4 C 13 71.471 4 C3 bmse000013 1 17 1 1 1 C4 C 13 77.897 4 C3 bmse000013 1 18 1 1 1 C4 C 13 73.218 4 C3 bmse000013 1 19 1 1 1 C3 C 13 74.591 4 C4 bmse000013 1 20 1 1 1 C3 C 13 71.066 4 C4 bmse000013 1 21 1 1 1 C3 C 13 75.518 4 C4 bmse000013 1 22 1 1 1 C3 C 13 71.890 4 C4 bmse000013 1 23 1 1 1 C3 C 13 72.032 4 C4 bmse000013 1 24 1 1 1 C3 C 13 71.471 4 C4 bmse000013 1 25 1 1 1 C3 C 13 77.897 4 C4 bmse000013 1 26 1 1 1 C3 C 13 73.218 4 C4 bmse000013 1 27 1 1 1 C2 C 13 74.591 4 C5 bmse000013 1 28 1 1 1 C2 C 13 71.066 4 C5 bmse000013 1 29 1 1 1 C2 C 13 75.518 4 C5 bmse000013 1 30 1 1 1 C2 C 13 71.890 4 C5 bmse000013 1 31 1 1 1 C2 C 13 72.032 4 C5 bmse000013 1 32 1 1 1 C2 C 13 71.471 4 C5 bmse000013 1 33 1 1 1 C2 C 13 77.897 4 C5 bmse000013 1 34 1 1 1 C2 C 13 73.218 4 C5 bmse000013 1 35 1 1 1 C1 C 13 63.921 1 C6 bmse000013 1 36 1 1 1 C1 C 13 63.716 1 C6 bmse000013 1 37 1 1 1 H19 H 1 5.254 1 H13 bmse000013 1 38 1 1 1 H19 H 1 4.575 1 H13 bmse000013 1 39 1 1 1 H18 H 1 4.079 4 H14 bmse000013 1 40 1 1 1 H18 H 1 3.975 4 H14 bmse000013 1 41 1 1 1 H18 H 1 3.918 4 H14 bmse000013 1 42 1 1 1 H18 H 1 3.820 4 H14 bmse000013 1 43 1 1 1 H18 H 1 3.727 4 H14 bmse000013 1 44 1 1 1 H18 H 1 3.639 4 H14 bmse000013 1 45 1 1 1 H18 H 1 3.480 4 H14 bmse000013 1 46 1 1 1 H17 H 1 4.079 4 H15 bmse000013 1 47 1 1 1 H17 H 1 3.975 4 H15 bmse000013 1 48 1 1 1 H17 H 1 3.918 4 H15 bmse000013 1 49 1 1 1 H17 H 1 3.820 4 H15 bmse000013 1 50 1 1 1 H17 H 1 3.727 4 H15 bmse000013 1 51 1 1 1 H17 H 1 3.639 4 H15 bmse000013 1 52 1 1 1 H17 H 1 3.480 4 H15 bmse000013 1 53 1 1 1 H16 H 1 4.079 4 H16 bmse000013 1 54 1 1 1 H16 H 1 3.975 4 H16 bmse000013 1 55 1 1 1 H16 H 1 3.918 4 H16 bmse000013 1 56 1 1 1 H16 H 1 3.820 4 H16 bmse000013 1 57 1 1 1 H16 H 1 3.727 4 H16 bmse000013 1 58 1 1 1 H16 H 1 3.639 4 H16 bmse000013 1 59 1 1 1 H16 H 1 3.480 4 H16 bmse000013 1 60 1 1 1 H15 H 1 4.079 4 H17 bmse000013 1 61 1 1 1 H15 H 1 3.975 4 H17 bmse000013 1 62 1 1 1 H15 H 1 3.918 4 H17 bmse000013 1 63 1 1 1 H15 H 1 3.820 4 H17 bmse000013 1 64 1 1 1 H15 H 1 3.727 4 H17 bmse000013 1 65 1 1 1 H15 H 1 3.639 4 H17 bmse000013 1 66 1 1 1 H15 H 1 3.480 4 H17 bmse000013 1 67 1 1 1 H13 H 1 3.727 4 H18 bmse000013 1 68 1 1 1 H14 H 1 3.727 4 H19 bmse000013 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 3 bmse000013 1 1 11 bmse000013 1 1 19 bmse000013 1 1 27 bmse000013 1 2 4 bmse000013 1 2 12 bmse000013 1 2 20 bmse000013 1 2 28 bmse000013 1 3 5 bmse000013 1 3 13 bmse000013 1 3 21 bmse000013 1 3 29 bmse000013 1 4 6 bmse000013 1 4 14 bmse000013 1 4 22 bmse000013 1 4 30 bmse000013 1 5 7 bmse000013 1 5 15 bmse000013 1 5 23 bmse000013 1 5 31 bmse000013 1 6 8 bmse000013 1 6 16 bmse000013 1 6 24 bmse000013 1 6 32 bmse000013 1 7 9 bmse000013 1 7 17 bmse000013 1 7 25 bmse000013 1 7 33 bmse000013 1 8 10 bmse000013 1 8 18 bmse000013 1 8 26 bmse000013 1 8 34 bmse000013 1 9 39 bmse000013 1 9 46 bmse000013 1 9 53 bmse000013 1 9 60 bmse000013 1 10 40 bmse000013 1 10 47 bmse000013 1 10 54 bmse000013 1 10 61 bmse000013 1 11 41 bmse000013 1 11 48 bmse000013 1 11 55 bmse000013 1 11 62 bmse000013 1 12 42 bmse000013 1 12 49 bmse000013 1 12 56 bmse000013 1 12 63 bmse000013 1 13 43 bmse000013 1 13 50 bmse000013 1 13 57 bmse000013 1 13 64 bmse000013 1 13 67 bmse000013 1 13 68 bmse000013 1 14 44 bmse000013 1 14 51 bmse000013 1 14 58 bmse000013 1 14 65 bmse000013 1 15 45 bmse000013 1 15 52 bmse000013 1 15 59 bmse000013 1 15 66 bmse000013 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 bmse000013 _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 bmse000013 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 bmse000013 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000013 1 2 bmse000013 1 3 bmse000013 1 4 bmse000013 1 5 bmse000013 1 6 bmse000013 1 7 bmse000013 1 8 bmse000013 1 9 bmse000013 1 10 bmse000013 1 11 bmse000013 1 12 bmse000013 1 13 bmse000013 1 14 bmse000013 1 15 bmse000013 1 16 bmse000013 1 17 bmse000013 1 18 bmse000013 1 19 bmse000013 1 20 bmse000013 1 21 bmse000013 1 22 bmse000013 1 23 bmse000013 1 24 bmse000013 1 25 bmse000013 1 26 bmse000013 1 27 bmse000013 1 28 bmse000013 1 29 bmse000013 1 30 bmse000013 1 31 bmse000013 1 32 bmse000013 1 33 bmse000013 1 34 bmse000013 1 35 bmse000013 1 36 bmse000013 1 37 bmse000013 1 38 bmse000013 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 1.09 Height bmse000013 1 2 1.11 Height bmse000013 1 3 3.00 Height bmse000013 1 4 3.08 Height bmse000013 1 5 0.50 Height bmse000013 1 6 0.74 Height bmse000013 1 7 0.55 Height bmse000013 1 8 1.08 Height bmse000013 1 9 1.18 Height bmse000013 1 10 2.49 Height bmse000013 1 11 2.57 Height bmse000013 1 12 0.54 Height bmse000013 1 13 0.45 Height bmse000013 1 14 1.10 Height bmse000013 1 15 1.07 Height bmse000013 1 16 1.14 Height bmse000013 1 17 1.07 Height bmse000013 1 18 0.55 Height bmse000013 1 19 0.52 Height bmse000013 1 20 0.56 Height bmse000013 1 21 0.68 Height bmse000013 1 22 1.89 Height bmse000013 1 23 4.42 Height bmse000013 1 24 3.51 Height bmse000013 1 25 2.21 Height bmse000013 1 26 1.75 Height bmse000013 1 27 3.22 Height bmse000013 1 28 1.46 Height bmse000013 1 29 1.11 Height bmse000013 1 30 0.90 Height bmse000013 1 31 1.61 Height bmse000013 1 32 1.57 Height bmse000013 1 33 2.01 Height bmse000013 1 34 1.90 Height bmse000013 1 35 1.30 Height bmse000013 1 36 1.35 Height bmse000013 1 37 1.06 Height bmse000013 1 38 0.92 Height bmse000013 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 5.2570 bmse000013 1 2 1 5.2495 bmse000013 1 3 1 4.5822 bmse000013 1 4 1 4.5664 bmse000013 1 5 1 4.0927 bmse000013 1 6 1 4.0802 bmse000013 1 7 1 4.0676 bmse000013 1 8 1 3.9761 bmse000013 1 9 1 3.9700 bmse000013 1 10 1 3.9201 bmse000013 1 11 1 3.9133 bmse000013 1 12 1 3.8580 bmse000013 1 13 1 3.8515 bmse000013 1 14 1 3.8373 bmse000013 1 15 1 3.8308 bmse000013 1 16 1 3.8056 bmse000013 1 17 1 3.7980 bmse000013 1 18 1 3.7848 bmse000013 1 19 1 3.7817 bmse000013 1 20 1 3.7775 bmse000013 1 21 1 3.7657 bmse000013 1 22 1 3.7588 bmse000013 1 23 1 3.7433 bmse000013 1 24 1 3.7371 bmse000013 1 25 1 3.7259 bmse000013 1 26 1 3.7162 bmse000013 1 27 1 3.7108 bmse000013 1 28 1 3.7030 bmse000013 1 29 1 3.6958 bmse000013 1 30 1 3.6871 bmse000013 1 31 1 3.6523 bmse000013 1 32 1 3.6453 bmse000013 1 33 1 3.6323 bmse000013 1 34 1 3.6254 bmse000013 1 35 1 3.4987 bmse000013 1 36 1 3.4829 bmse000013 1 37 1 3.4790 bmse000013 1 38 1 3.4630 bmse000013 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 bmse000013 _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 bmse000013 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 bmse000013 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000013 2 2 bmse000013 2 3 bmse000013 2 4 bmse000013 2 5 bmse000013 2 6 bmse000013 2 7 bmse000013 2 8 bmse000013 2 9 bmse000013 2 10 bmse000013 2 11 bmse000013 2 12 bmse000013 2 13 bmse000013 2 14 bmse000013 2 15 bmse000013 2 16 bmse000013 2 17 bmse000013 2 18 bmse000013 2 19 bmse000013 2 20 bmse000013 2 21 bmse000013 2 22 bmse000013 2 23 bmse000013 2 24 bmse000013 2 25 bmse000013 2 26 bmse000013 2 27 bmse000013 2 28 bmse000013 2 29 bmse000013 2 30 bmse000013 2 31 bmse000013 2 32 bmse000013 2 33 bmse000013 2 34 bmse000013 2 35 bmse000013 2 36 bmse000013 2 37 bmse000013 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 0.52 Height bmse000013 2 2 0.54 Height bmse000013 2 3 1.33 Height bmse000013 2 4 1.39 Height bmse000013 2 5 0.19 Height bmse000013 2 6 0.30 Height bmse000013 2 7 0.21 Height bmse000013 2 8 0.41 Height bmse000013 2 9 0.46 Height bmse000013 2 10 0.95 Height bmse000013 2 11 1.01 Height bmse000013 2 12 0.23 Height bmse000013 2 13 0.18 Height bmse000013 2 14 0.47 Height bmse000013 2 15 0.47 Height bmse000013 2 16 0.52 Height bmse000013 2 17 0.48 Height bmse000013 2 18 0.26 Height bmse000013 2 19 0.24 Height bmse000013 2 20 0.26 Height bmse000013 2 21 0.72 Height bmse000013 2 22 1.74 Height bmse000013 2 23 1.34 Height bmse000013 2 24 0.87 Height bmse000013 2 25 0.68 Height bmse000013 2 26 1.24 Height bmse000013 2 27 0.54 Height bmse000013 2 28 0.42 Height bmse000013 2 29 0.34 Height bmse000013 2 30 0.63 Height bmse000013 2 31 0.62 Height bmse000013 2 32 0.82 Height bmse000013 2 33 0.79 Height bmse000013 2 34 0.70 Height bmse000013 2 35 0.72 Height bmse000013 2 36 0.61 Height bmse000013 2 37 0.53 Height bmse000013 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 5.2562 bmse000013 2 2 1 5.2487 bmse000013 2 3 1 4.5816 bmse000013 2 4 1 4.5658 bmse000013 2 5 1 4.0926 bmse000013 2 6 1 4.0799 bmse000013 2 7 1 4.0675 bmse000013 2 8 1 3.9748 bmse000013 2 9 1 3.9691 bmse000013 2 10 1 3.9191 bmse000013 2 11 1 3.9123 bmse000013 2 12 1 3.8574 bmse000013 2 13 1 3.8510 bmse000013 2 14 1 3.8368 bmse000013 2 15 1 3.8303 bmse000013 2 16 1 3.8050 bmse000013 2 17 1 3.7974 bmse000013 2 18 1 3.7842 bmse000013 2 19 1 3.7768 bmse000013 2 20 1 3.7658 bmse000013 2 21 1 3.7588 bmse000013 2 22 1 3.7433 bmse000013 2 23 1 3.7366 bmse000013 2 24 1 3.7256 bmse000013 2 25 1 3.7160 bmse000013 2 26 1 3.7105 bmse000013 2 27 1 3.7031 bmse000013 2 28 1 3.6954 bmse000013 2 29 1 3.6870 bmse000013 2 30 1 3.6517 bmse000013 2 31 1 3.6447 bmse000013 2 32 1 3.6317 bmse000013 2 33 1 3.6248 bmse000013 2 34 1 3.4980 bmse000013 2 35 1 3.4821 bmse000013 2 36 1 3.4782 bmse000013 2 37 1 3.4623 bmse000013 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 bmse000013 _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 bmse000013 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 bmse000013 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000013 3 2 bmse000013 3 3 bmse000013 3 4 bmse000013 3 5 bmse000013 3 6 bmse000013 3 7 bmse000013 3 8 bmse000013 3 9 bmse000013 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 0.6 ? integration bmse000013 3 2 1.5 ? integration bmse000013 3 3 1 0.5 integration bmse000013 3 4 1 0.5 integration bmse000013 3 5 2 0.5 integration bmse000013 3 6 1.8 ? integration bmse000013 3 7 8.6 ? integration bmse000013 3 8 2.1 ? integration bmse000013 3 9 1.1 ? integration bmse000013 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 5.254 d bmse000013 3 2 1 4.575 d bmse000013 3 3 1 4.079 t bmse000013 3 4 1 3.975 d bmse000013 3 5 1 3.918 d bmse000013 3 6 1 3.82 m bmse000013 3 7 1 3.727 m bmse000013 3 8 1 3.639 dd bmse000013 3 9 1 3.48 m bmse000013 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 5.254 1 1 1 1 H19 bmse000013 3 2 1 4.575 1 1 1 1 H19 bmse000013 3 3 1 4.079 1 1 1 1 H18 bmse000013 3 3 1 4.079 1 1 1 1 H17 bmse000013 3 3 1 4.079 1 1 1 1 H16 bmse000013 3 3 1 4.079 1 1 1 1 H15 bmse000013 3 4 1 3.975 1 1 1 1 H18 bmse000013 3 4 1 3.975 1 1 1 1 H17 bmse000013 3 4 1 3.975 1 1 1 1 H16 bmse000013 3 4 1 3.975 1 1 1 1 H15 bmse000013 3 5 1 3.918 1 1 1 1 H18 bmse000013 3 5 1 3.918 1 1 1 1 H17 bmse000013 3 5 1 3.918 1 1 1 1 H16 bmse000013 3 5 1 3.918 1 1 1 1 H15 bmse000013 3 6 1 3.82 1 1 1 1 H18 bmse000013 3 6 1 3.82 1 1 1 1 H17 bmse000013 3 6 1 3.82 1 1 1 1 H16 bmse000013 3 6 1 3.82 1 1 1 1 H15 bmse000013 3 7 1 3.727 1 1 1 1 H18 bmse000013 3 7 1 3.727 1 1 1 1 H17 bmse000013 3 7 1 3.727 1 1 1 1 H16 bmse000013 3 7 1 3.727 1 1 1 1 H15 bmse000013 3 7 1 3.727 1 1 1 1 H13 bmse000013 3 7 1 3.727 1 1 1 1 H14 bmse000013 3 8 1 3.639 1 1 1 1 H18 bmse000013 3 8 1 3.639 1 1 1 1 H17 bmse000013 3 8 1 3.639 1 1 1 1 H16 bmse000013 3 8 1 3.639 1 1 1 1 H15 bmse000013 3 9 1 3.48 1 1 1 1 H18 bmse000013 3 9 1 3.48 1 1 1 1 H17 bmse000013 3 9 1 3.48 1 1 1 1 H16 bmse000013 3 9 1 3.48 1 1 1 1 H15 bmse000013 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000013 3 2 bmse000013 3 3 bmse000013 3 4 bmse000013 3 5 bmse000013 3 6 bmse000013 3 7 bmse000013 3 8 bmse000013 3 9 bmse000013 3 10 bmse000013 3 11 bmse000013 3 12 bmse000013 3 13 bmse000013 3 14 bmse000013 3 15 bmse000013 3 16 bmse000013 3 17 bmse000013 3 18 bmse000013 3 19 bmse000013 3 20 bmse000013 3 21 bmse000013 3 22 bmse000013 3 23 bmse000013 3 24 bmse000013 3 25 bmse000013 3 26 bmse000013 3 27 bmse000013 3 28 bmse000013 3 29 bmse000013 3 30 bmse000013 3 31 bmse000013 3 32 bmse000013 3 33 bmse000013 3 34 bmse000013 3 35 bmse000013 3 36 bmse000013 3 37 bmse000013 3 38 bmse000013 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 21613434 Height bmse000013 3 2 20845352 Height bmse000013 3 3 52251988 Height bmse000013 3 4 52952656 Height bmse000013 3 5 11460881 Height bmse000013 3 6 18156476 Height bmse000013 3 7 12519536 Height bmse000013 3 8 24681386 Height bmse000013 3 9 26730666 Height bmse000013 3 10 53488788 Height bmse000013 3 11 55334088 Height bmse000013 3 12 10691233 Height bmse000013 3 13 8940460 Height bmse000013 3 14 22040614 Height bmse000013 3 15 21245510 Height bmse000013 3 16 21851452 Height bmse000013 3 17 20414662 Height bmse000013 3 18 11258776 Height bmse000013 3 19 12258903 Height bmse000013 3 20 11673644 Height bmse000013 3 21 16085517 Height bmse000013 3 22 42951776 Height bmse000013 3 23 102167864 Height bmse000013 3 24 79960856 Height bmse000013 3 25 56970716 Height bmse000013 3 26 41599972 Height bmse000013 3 27 73462776 Height bmse000013 3 28 36612936 Height bmse000013 3 29 28382316 Height bmse000013 3 30 20343022 Height bmse000013 3 31 32549288 Height bmse000013 3 32 32445646 Height bmse000013 3 33 40120008 Height bmse000013 3 34 39036956 Height bmse000013 3 35 21316614 Height bmse000013 3 36 24147196 Height bmse000013 3 37 18115992 Height bmse000013 3 38 14134746 Height bmse000013 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 5.257 bmse000013 3 2 1 5.249 bmse000013 3 3 1 4.581 bmse000013 3 4 1 4.565 bmse000013 3 5 1 4.090 bmse000013 3 6 1 4.078 bmse000013 3 7 1 4.066 bmse000013 3 8 1 3.977 bmse000013 3 9 1 3.972 bmse000013 3 10 1 3.920 bmse000013 3 11 1 3.914 bmse000013 3 12 1 3.857 bmse000013 3 13 1 3.851 bmse000013 3 14 1 3.837 bmse000013 3 15 1 3.830 bmse000013 3 16 1 3.806 bmse000013 3 17 1 3.798 bmse000013 3 18 1 3.784 bmse000013 3 19 1 3.782 bmse000013 3 20 1 3.778 bmse000013 3 21 1 3.766 bmse000013 3 22 1 3.758 bmse000013 3 23 1 3.743 bmse000013 3 24 1 3.737 bmse000013 3 25 1 3.726 bmse000013 3 26 1 3.716 bmse000013 3 27 1 3.710 bmse000013 3 28 1 3.700 bmse000013 3 29 1 3.693 bmse000013 3 30 1 3.685 bmse000013 3 31 1 3.651 bmse000013 3 32 1 3.644 bmse000013 3 33 1 3.630 bmse000013 3 34 1 3.624 bmse000013 3 35 1 3.498 bmse000013 3 36 1 3.482 bmse000013 3 37 1 3.478 bmse000013 3 38 1 3.462 bmse000013 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 bmse000013 _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 bmse000013 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 bmse000013 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000013 4 2 bmse000013 4 3 bmse000013 4 4 bmse000013 4 5 bmse000013 4 6 bmse000013 4 7 bmse000013 4 8 bmse000013 4 9 bmse000013 4 10 bmse000013 4 11 bmse000013 4 12 bmse000013 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 99.185 bmse000013 4 2 1 95.014 bmse000013 4 3 1 77.897 bmse000013 4 4 1 75.518 bmse000013 4 5 1 74.591 bmse000013 4 6 1 73.218 bmse000013 4 7 1 72.032 bmse000013 4 8 1 71.89 bmse000013 4 9 1 71.471 bmse000013 4 10 1 71.066 bmse000013 4 11 1 63.921 bmse000013 4 12 1 63.716 bmse000013 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 99.185 1 1 1 1 C6 bmse000013 4 2 1 95.014 1 1 1 1 C6 bmse000013 4 3 1 77.897 1 1 1 1 C2 bmse000013 4 4 1 75.518 1 1 1 1 C5 bmse000013 4 4 1 75.518 1 1 1 1 C4 bmse000013 4 4 1 75.518 1 1 1 1 C3 bmse000013 4 4 1 75.518 1 1 1 1 C2 bmse000013 4 5 1 74.591 1 1 1 1 C5 bmse000013 4 5 1 74.591 1 1 1 1 C4 bmse000013 4 5 1 74.591 1 1 1 1 C3 bmse000013 4 5 1 74.591 1 1 1 1 C2 bmse000013 4 6 1 73.218 1 1 1 1 C5 bmse000013 4 6 1 73.218 1 1 1 1 C4 bmse000013 4 6 1 73.218 1 1 1 1 C3 bmse000013 4 6 1 73.218 1 1 1 1 C2 bmse000013 4 7 1 72.032 1 1 1 1 C5 bmse000013 4 7 1 72.032 1 1 1 1 C4 bmse000013 4 7 1 72.032 1 1 1 1 C3 bmse000013 4 7 1 72.032 1 1 1 1 C2 bmse000013 4 8 1 71.89 1 1 1 1 C5 bmse000013 4 8 1 71.89 1 1 1 1 C4 bmse000013 4 8 1 71.89 1 1 1 1 C3 bmse000013 4 8 1 71.89 1 1 1 1 C2 bmse000013 4 9 1 71.471 1 1 1 1 C5 bmse000013 4 9 1 71.471 1 1 1 1 C4 bmse000013 4 9 1 71.471 1 1 1 1 C3 bmse000013 4 9 1 71.471 1 1 1 1 C2 bmse000013 4 10 1 71.066 1 1 1 1 C5 bmse000013 4 10 1 71.066 1 1 1 1 C4 bmse000013 4 10 1 71.066 1 1 1 1 C3 bmse000013 4 10 1 71.066 1 1 1 1 C2 bmse000013 4 11 1 63.921 1 1 1 1 C1 bmse000013 4 12 1 63.716 1 1 1 1 C1 bmse000013 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000013 4 2 bmse000013 4 3 bmse000013 4 4 bmse000013 4 5 bmse000013 4 6 bmse000013 4 7 bmse000013 4 8 bmse000013 4 9 bmse000013 4 10 bmse000013 4 11 bmse000013 4 12 bmse000013 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 184341904 Height bmse000013 4 2 91417248 Height bmse000013 4 3 174062944 Height bmse000013 4 4 181651936 Height bmse000013 4 5 190250176 Height bmse000013 4 6 92038688 Height bmse000013 4 7 81950248 Height bmse000013 4 8 83643064 Height bmse000013 4 9 178359328 Height bmse000013 4 10 88812200 Height bmse000013 4 11 71049680 Height bmse000013 4 12 165781648 Height bmse000013 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 99.205 bmse000013 4 2 1 95.035 bmse000013 4 3 1 77.912 bmse000013 4 4 1 75.536 bmse000013 4 5 1 74.610 bmse000013 4 6 1 73.238 bmse000013 4 7 1 72.050 bmse000013 4 8 1 71.911 bmse000013 4 9 1 71.489 bmse000013 4 10 1 71.086 bmse000013 4 11 1 63.934 bmse000013 4 12 1 63.737 bmse000013 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 bmse000013 _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 bmse000013 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 bmse000013 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000013 5 2 bmse000013 5 3 bmse000013 5 4 bmse000013 5 5 bmse000013 5 6 bmse000013 5 7 bmse000013 5 8 bmse000013 5 9 bmse000013 5 10 bmse000013 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 99.19 bmse000013 5 2 1 95.019 bmse000013 5 3 1 77.901 bmse000013 5 4 1 75.523 bmse000013 5 5 1 74.593 bmse000013 5 6 1 73.222 bmse000013 5 7 1 72.035 bmse000013 5 8 1 71.895 bmse000013 5 9 1 71.476 bmse000013 5 10 1 71.071 bmse000013 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 99.19 1 1 1 1 C6 bmse000013 5 2 1 95.019 1 1 1 1 C6 bmse000013 5 3 1 77.901 1 1 1 1 C2 bmse000013 5 4 1 75.523 1 1 1 1 C5 bmse000013 5 4 1 75.523 1 1 1 1 C4 bmse000013 5 4 1 75.523 1 1 1 1 C3 bmse000013 5 4 1 75.523 1 1 1 1 C2 bmse000013 5 5 1 74.593 1 1 1 1 C5 bmse000013 5 5 1 74.593 1 1 1 1 C4 bmse000013 5 5 1 74.593 1 1 1 1 C3 bmse000013 5 5 1 74.593 1 1 1 1 C2 bmse000013 5 6 1 73.222 1 1 1 1 C5 bmse000013 5 6 1 73.222 1 1 1 1 C4 bmse000013 5 6 1 73.222 1 1 1 1 C3 bmse000013 5 6 1 73.222 1 1 1 1 C2 bmse000013 5 7 1 72.035 1 1 1 1 C5 bmse000013 5 7 1 72.035 1 1 1 1 C4 bmse000013 5 7 1 72.035 1 1 1 1 C3 bmse000013 5 7 1 72.035 1 1 1 1 C2 bmse000013 5 8 1 71.895 1 1 1 1 C5 bmse000013 5 8 1 71.895 1 1 1 1 C4 bmse000013 5 8 1 71.895 1 1 1 1 C3 bmse000013 5 8 1 71.895 1 1 1 1 C2 bmse000013 5 9 1 71.476 1 1 1 1 C5 bmse000013 5 9 1 71.476 1 1 1 1 C4 bmse000013 5 9 1 71.476 1 1 1 1 C3 bmse000013 5 9 1 71.476 1 1 1 1 C2 bmse000013 5 10 1 71.071 1 1 1 1 C5 bmse000013 5 10 1 71.071 1 1 1 1 C4 bmse000013 5 10 1 71.071 1 1 1 1 C3 bmse000013 5 10 1 71.071 1 1 1 1 C2 bmse000013 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 bmse000013 _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 bmse000013 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 bmse000013 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000013 6 2 bmse000013 6 3 bmse000013 6 4 bmse000013 6 5 bmse000013 6 6 bmse000013 6 7 bmse000013 6 8 bmse000013 6 9 bmse000013 6 10 bmse000013 6 11 bmse000013 6 12 bmse000013 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 99.19 positive bmse000013 6 2 1 95.019 positive bmse000013 6 3 1 77.902 positive bmse000013 6 4 1 75.524 positive bmse000013 6 5 1 74.594 positive bmse000013 6 6 1 73.223 positive bmse000013 6 7 1 72.035 positive bmse000013 6 8 1 71.895 positive bmse000013 6 9 1 71.477 positive bmse000013 6 10 1 71.071 positive bmse000013 6 11 1 63.926 negative bmse000013 6 12 1 63.721 negative bmse000013 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 99.19 1 1 1 1 C6 bmse000013 6 2 1 95.019 1 1 1 1 C6 bmse000013 6 3 1 77.902 1 1 1 1 C2 bmse000013 6 4 1 75.524 1 1 1 1 C5 bmse000013 6 4 1 75.524 1 1 1 1 C4 bmse000013 6 4 1 75.524 1 1 1 1 C3 bmse000013 6 4 1 75.524 1 1 1 1 C2 bmse000013 6 5 1 74.594 1 1 1 1 C5 bmse000013 6 5 1 74.594 1 1 1 1 C4 bmse000013 6 5 1 74.594 1 1 1 1 C3 bmse000013 6 5 1 74.594 1 1 1 1 C2 bmse000013 6 6 1 73.223 1 1 1 1 C5 bmse000013 6 6 1 73.223 1 1 1 1 C4 bmse000013 6 6 1 73.223 1 1 1 1 C3 bmse000013 6 6 1 73.223 1 1 1 1 C2 bmse000013 6 7 1 72.035 1 1 1 1 C5 bmse000013 6 7 1 72.035 1 1 1 1 C4 bmse000013 6 7 1 72.035 1 1 1 1 C3 bmse000013 6 7 1 72.035 1 1 1 1 C2 bmse000013 6 8 1 71.895 1 1 1 1 C5 bmse000013 6 8 1 71.895 1 1 1 1 C4 bmse000013 6 8 1 71.895 1 1 1 1 C3 bmse000013 6 8 1 71.895 1 1 1 1 C2 bmse000013 6 9 1 71.477 1 1 1 1 C5 bmse000013 6 9 1 71.477 1 1 1 1 C4 bmse000013 6 9 1 71.477 1 1 1 1 C3 bmse000013 6 9 1 71.477 1 1 1 1 C2 bmse000013 6 10 1 71.071 1 1 1 1 C5 bmse000013 6 10 1 71.071 1 1 1 1 C4 bmse000013 6 10 1 71.071 1 1 1 1 C3 bmse000013 6 10 1 71.071 1 1 1 1 C2 bmse000013 6 11 1 63.926 1 1 1 1 C1 bmse000013 6 12 1 63.721 1 1 1 1 C1 bmse000013 6 stop_ save_