data_bmse000018 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000018 _Entry.Title D_mannose _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/BMSE000018 _Entry.BMRB_internal_directory_name D_mannose 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. ? bmse000018 2 Mark Anderson M. E. bmse000018 3 John Markley J. L. bmse000018 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 bmse000018 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000018 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 32 bmse000018 '1H chemical shifts' 50 bmse000018 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' bmse000018 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000018 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000018 4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000018 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000018 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000018 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000018 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000018 9 . . 2008-11-11 2006-02-23 update BMRB 'corrected experiment IDs for some spectral peak lists' bmse000018 10 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000018 11 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000018 12 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000018 13 . . 2010-11-30 2006-02-23 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000018 14 . . 2011-01-28 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000018 15 . . 2011-01-28 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000018 16 . . 2011-03-28 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000018 17 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000018 18 . . 2011-07-14 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000018 19 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000018 20 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000018 21 . . 2012-07-16 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000018 22 . . 2012-07-16 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000018 23 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000018 24 . . 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000018 25 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000018 26 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164870 to database loop' bmse000018 27 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000018 28 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000018 29 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000018 30 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000018 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000018 _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. bmse000018 1 2 T. Barrett T. ? bmse000018 1 3 D. Benson D. A. bmse000018 1 4 S. Bryant S. H. bmse000018 1 5 K. Canese K. ? bmse000018 1 6 V. Chetvenin V. ? bmse000018 1 7 D. Church D. M. bmse000018 1 8 M. DiCuccio M. ? bmse000018 1 9 R. Edgar R. ? bmse000018 1 10 S. Federhen S. ? bmse000018 1 11 L. Geer L. Y. bmse000018 1 12 W. Helmberg W. ? bmse000018 1 13 Y. Kapustin Y. ? bmse000018 1 14 D. Kenton D. L. bmse000018 1 15 O. Khovayko O. ? bmse000018 1 16 D. Lipman D. J. bmse000018 1 17 T. Madden T. L. bmse000018 1 18 D. Maglott D. R. bmse000018 1 19 J. Ostell J. ? bmse000018 1 20 K. Pruitt K. D. bmse000018 1 21 G. Schuler G. D. bmse000018 1 22 L. Schriml L. M. bmse000018 1 23 E. Sequeira E. ? bmse000018 1 24 S. Sherry S. T. bmse000018 1 25 K. Sirotkin K. ? bmse000018 1 26 A. Souvorov A. ? bmse000018 1 27 G. Starchenko G. ? bmse000018 1 28 T. Suzek T. O. bmse000018 1 29 R. Tatusov R. ? bmse000018 1 30 T. Tatusova T. A. bmse000018 1 31 L. Bagner L. ? bmse000018 1 32 E. Yaschenko E. ? bmse000018 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000018 _Assembly.ID 1 _Assembly.Name D-(+)-Mannose _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_mannose 1 $D_mannose yes native no no bmse000018 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_mannose _Entity.Sf_category entity _Entity.Sf_framecode D_mannose _Entity.Entry_ID bmse000018 _Entity.ID 1 _Entity.Name D-(+)-Mannose _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 bmse000018 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 bmse000018 _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_mannose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000018 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 bmse000018 _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_mannose 'chemical synthesis' bmse000018 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 bmse000018 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-(+)-Mannose _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 bmse000018.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000018.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(+)-Mannose synonym bmse000018 1 (+)-Mannose synonym bmse000018 1 Carubinose synonym bmse000018 1 D-MANNOSE synonym bmse000018 1 Seminose synonym bmse000018 1 Mannose synonym bmse000018 1 'Mannose, D-' synonym bmse000018 1 D-Mannose synonym bmse000018 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 bmse000018 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 bmse000018 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 (3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol IUPAC bmse000018 1 (3S,4S,5R,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol IUPAC_TRADITIONAL bmse000018 1 (3S,4S,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_CAS bmse000018 1 (3S,4S,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_OPENEYE bmse000018 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 bmse000018 1 canonical C(C1C(C(C(C(O1)O)O)O)O)O bmse000018 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 O11 O 2.5369 1.0000 1 bmse000018 1 C6 C 3.4030 0.5000 2 bmse000018 1 C5 C 3.4030 -0.5000 3 bmse000018 1 C4 C 4.2690 -1.0000 4 bmse000018 1 C3 C 5.1350 -0.5000 5 bmse000018 1 C2 C 5.1350 0.5000 6 bmse000018 1 C1 C 6.0010 1.0000 7 bmse000018 1 O10 O 2.5369 -1.0000 8 bmse000018 1 O9 O 4.2690 -2.0000 9 bmse000018 1 O8 O 6.0010 -1.0000 10 bmse000018 1 O12 O 4.2690 1.0000 11 bmse000018 1 O7 O 6.0010 2.0000 12 bmse000018 1 H24 H 2.5369 1.6200 13 bmse000018 1 H19 H 2.8660 0.1900 14 bmse000018 1 H18 H 3.4030 -1.1200 15 bmse000018 1 H17 H 4.8059 -1.3100 16 bmse000018 1 H16 H 5.1350 -1.1200 17 bmse000018 1 H15 H 5.1350 1.1200 18 bmse000018 1 H13 H 6.2131 0.4174 19 bmse000018 1 H14 H 6.6116 1.1077 20 bmse000018 1 H23 H 2.0000 -0.6900 21 bmse000018 1 H22 H 3.7321 -2.3100 22 bmse000018 1 H21 H 6.5380 -0.6900 23 bmse000018 1 H20 H 6.5380 2.3100 24 bmse000018 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O11 O1 BMRB bmse000018 1 C6 C2 BMRB bmse000018 1 C5 C3 BMRB bmse000018 1 C4 C4 BMRB bmse000018 1 C3 C5 BMRB bmse000018 1 C2 C6 BMRB bmse000018 1 C1 C7 BMRB bmse000018 1 O10 O8 BMRB bmse000018 1 O9 O9 BMRB bmse000018 1 O8 O10 BMRB bmse000018 1 O12 O11 BMRB bmse000018 1 O7 O12 BMRB bmse000018 1 H24 H13 BMRB bmse000018 1 H19 H14 BMRB bmse000018 1 H18 H15 BMRB bmse000018 1 H17 H16 BMRB bmse000018 1 H16 H17 BMRB bmse000018 1 H15 H18 BMRB bmse000018 1 H13 H19 BMRB bmse000018 1 H14 H20 BMRB bmse000018 1 H23 H21 BMRB bmse000018 1 H22 H22 BMRB bmse000018 1 H21 H23 BMRB bmse000018 1 H20 H24 BMRB bmse000018 1 O11 O11 ALATIS bmse000018 1 C6 C6 ALATIS bmse000018 1 C5 C5 ALATIS bmse000018 1 C4 C4 ALATIS bmse000018 1 C3 C3 ALATIS bmse000018 1 C2 C2 ALATIS bmse000018 1 C1 C1 ALATIS bmse000018 1 O10 O10 ALATIS bmse000018 1 O9 O9 ALATIS bmse000018 1 O8 O8 ALATIS bmse000018 1 O12 O12 ALATIS bmse000018 1 O7 O7 ALATIS bmse000018 1 H24 H24 ALATIS bmse000018 1 H19 H19 ALATIS bmse000018 1 H18 H18 ALATIS bmse000018 1 H17 H17 ALATIS bmse000018 1 H16 H16 ALATIS bmse000018 1 H15 H15 ALATIS bmse000018 1 H13 H13 ALATIS bmse000018 1 H14 H14 ALATIS bmse000018 1 H23 H23 ALATIS bmse000018 1 H22 H22 ALATIS bmse000018 1 H21 H21 ALATIS bmse000018 1 H20 H20 ALATIS bmse000018 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 O11 C6 bmse000018 1 2 covalent SING O11 H24 bmse000018 1 3 covalent SING C6 C5 bmse000018 1 4 covalent SING C6 O12 bmse000018 1 5 covalent SING C6 H19 bmse000018 1 6 covalent SING C5 C4 bmse000018 1 7 covalent SING C5 O10 bmse000018 1 8 covalent SING C5 H18 bmse000018 1 9 covalent SING C4 C3 bmse000018 1 10 covalent SING C4 O9 bmse000018 1 11 covalent SING C4 H17 bmse000018 1 12 covalent SING C3 C2 bmse000018 1 13 covalent SING C3 O8 bmse000018 1 14 covalent SING C3 H16 bmse000018 1 15 covalent SING C2 C1 bmse000018 1 16 covalent SING C2 O12 bmse000018 1 17 covalent SING C2 H15 bmse000018 1 18 covalent SING C1 O7 bmse000018 1 19 covalent SING C1 H13 bmse000018 1 20 covalent SING C1 H14 bmse000018 1 21 covalent SING O10 H23 bmse000018 1 22 covalent SING O9 H22 bmse000018 1 23 covalent SING O8 H21 bmse000018 1 24 covalent SING O7 H20 bmse000018 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 85164870 sid D-(+)-Mannose 'matching entry' bmse000018 1 no PubChem 161919 sid D-(+)-Mannose 'matching entry' bmse000018 1 no PubChem 18950 cid D-(+)-Mannose 'matching entry' bmse000018 1 no PubChem 3459 sid D-(+)-Mannose 'matching entry' bmse000018 1 no KEGG C00159 'compound ID' D-(+)-Mannose 'matching entry' bmse000018 1 no 'CAS Registry' 147-74-0 'registry number' D-(+)-Mannose 'matching entry' bmse000018 1 no 'CAS Registry' 3458-28-4 'registry number' D-(+)-Mannose 'matching entry' bmse000018 1 no CHEBI 16024 ? D-(+)-Mannose 'matching entry' bmse000018 1 no NSC 26247 ? D-(+)-Mannose 'matching entry' bmse000018 1 no EINECS 222-392-4 ? D-(+)-Mannose 'matching entry' bmse000018 1 no PDB BMA 'Chemical Component' D-(+)-Mannose 'matching entry' bmse000018 1 no PDB MAN 'Chemical Component' D-(+)-Mannose 'matching entry' bmse000018 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 bmse000018 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000018 _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-mannose 'natural abundance' 1 $D_mannose Solute 100 mM sigma D-mannose bmse000018 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000018 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000018 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000018 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000018 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000018 _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-mannose 'natural abundance' 1 $D_mannose Solute 0.5 mM sigma D-mannose bmse000018 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000018 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000018 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000018 2 5 DSS ? ? ? Reference 2.5 uM ? ? bmse000018 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000018 _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-mannose 'natural abundance' 1 $D_mannose Solute 2.0 mM sigma D-mannose bmse000018 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000018 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000018 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000018 3 5 DSS ? ? ? Reference 10 uM ? ? bmse000018 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 bmse000018 _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 bmse000018 1 temperature 298 K bmse000018 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000018 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000018 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000018 1 Processing bmse000018 1 'Data analysis' bmse000018 1 'Peak picking' bmse000018 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 bmse000018 _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 bmse000018 _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 bmse000018 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000018 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000018 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000018 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000018 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000018 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000018 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000018 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000018 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000018 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000018 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' bmse000018 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000018 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000018 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000018 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000018 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000018 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000018 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000018 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000018 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000018 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000018 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000018 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000018 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000018 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000018 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000018 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000018 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000018 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000018 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000018 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000018 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000018 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000018 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000018 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000018 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000018 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000018 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000018 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000018 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000018 1 11 9 text/directory nmr/set01/ 'NMR experiment directory' bmse000018 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 bmse000018 _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 bmse000018 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000018 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 bmse000018 _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 bmse000018 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000018 1 3 '1D 1H' 1 $sample_1 bmse000018 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000018 1 5 '1D 13C' 1 $sample_1 bmse000018 1 6 '1D DEPT90' 1 $sample_1 bmse000018 1 7 '1D DEPT135' 1 $sample_1 bmse000018 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000018 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000018 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000018 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 bmse000018 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 96.771 1 C2 bmse000018 1 2 1 1 1 C6 C 13 96.403 1 C2 bmse000018 1 3 1 1 1 C5 C 13 78.905 4 C3 bmse000018 1 4 1 1 1 C5 C 13 75.763 4 C3 bmse000018 1 5 1 1 1 C5 C 13 75.127 4 C3 bmse000018 1 6 1 1 1 C5 C 13 73.950 4 C3 bmse000018 1 7 1 1 1 C5 C 13 73.408 4 C3 bmse000018 1 8 1 1 1 C5 C 13 72.945 4 C3 bmse000018 1 9 1 1 1 C5 C 13 69.561 4 C3 bmse000018 1 10 1 1 1 C4 C 13 78.905 4 C4 bmse000018 1 11 1 1 1 C4 C 13 75.763 4 C4 bmse000018 1 12 1 1 1 C4 C 13 75.127 4 C4 bmse000018 1 13 1 1 1 C4 C 13 73.950 4 C4 bmse000018 1 14 1 1 1 C4 C 13 73.408 4 C4 bmse000018 1 15 1 1 1 C4 C 13 72.945 4 C4 bmse000018 1 16 1 1 1 C4 C 13 69.561 4 C4 bmse000018 1 17 1 1 1 C3 C 13 78.905 4 C5 bmse000018 1 18 1 1 1 C3 C 13 75.763 4 C5 bmse000018 1 19 1 1 1 C3 C 13 75.127 4 C5 bmse000018 1 20 1 1 1 C3 C 13 73.950 4 C5 bmse000018 1 21 1 1 1 C3 C 13 73.408 4 C5 bmse000018 1 22 1 1 1 C3 C 13 72.945 4 C5 bmse000018 1 23 1 1 1 C3 C 13 69.561 4 C5 bmse000018 1 24 1 1 1 C2 C 13 78.905 4 C6 bmse000018 1 25 1 1 1 C2 C 13 75.763 4 C6 bmse000018 1 26 1 1 1 C2 C 13 75.127 4 C6 bmse000018 1 27 1 1 1 C2 C 13 73.950 4 C6 bmse000018 1 28 1 1 1 C2 C 13 73.408 4 C6 bmse000018 1 29 1 1 1 C2 C 13 72.945 4 C6 bmse000018 1 30 1 1 1 C2 C 13 69.561 4 C6 bmse000018 1 31 1 1 1 C1 C 13 69.316 1 C7 bmse000018 1 32 1 1 1 C1 C 13 63.681 1 C7 bmse000018 1 33 1 1 1 H19 H 1 5.170 1 H14 bmse000018 1 34 1 1 1 H19 H 1 4.891 1 H14 bmse000018 1 35 1 1 1 H18 H 1 3.924 4 H15 bmse000018 1 36 1 1 1 H18 H 1 3.880 4 H15 bmse000018 1 37 1 1 1 H18 H 1 3.851 4 H15 bmse000018 1 38 1 1 1 H18 H 1 3.812 4 H15 bmse000018 1 39 1 1 1 H18 H 1 3.734 4 H15 bmse000018 1 40 1 1 1 H18 H 1 3.645 4 H15 bmse000018 1 41 1 1 1 H18 H 1 3.560 4 H15 bmse000018 1 42 1 1 1 H18 H 1 3.374 4 H15 bmse000018 1 43 1 1 1 H17 H 1 3.924 4 H16 bmse000018 1 44 1 1 1 H17 H 1 3.880 4 H16 bmse000018 1 45 1 1 1 H17 H 1 3.851 4 H16 bmse000018 1 46 1 1 1 H17 H 1 3.812 4 H16 bmse000018 1 47 1 1 1 H17 H 1 3.734 4 H16 bmse000018 1 48 1 1 1 H17 H 1 3.645 4 H16 bmse000018 1 49 1 1 1 H17 H 1 3.560 4 H16 bmse000018 1 50 1 1 1 H17 H 1 3.374 4 H16 bmse000018 1 51 1 1 1 H16 H 1 3.924 4 H17 bmse000018 1 52 1 1 1 H16 H 1 3.880 4 H17 bmse000018 1 53 1 1 1 H16 H 1 3.851 4 H17 bmse000018 1 54 1 1 1 H16 H 1 3.812 4 H17 bmse000018 1 55 1 1 1 H16 H 1 3.734 4 H17 bmse000018 1 56 1 1 1 H16 H 1 3.645 4 H17 bmse000018 1 57 1 1 1 H16 H 1 3.560 4 H17 bmse000018 1 58 1 1 1 H16 H 1 3.374 4 H17 bmse000018 1 59 1 1 1 H15 H 1 3.924 4 H18 bmse000018 1 60 1 1 1 H15 H 1 3.880 4 H18 bmse000018 1 61 1 1 1 H15 H 1 3.851 4 H18 bmse000018 1 62 1 1 1 H15 H 1 3.812 4 H18 bmse000018 1 63 1 1 1 H15 H 1 3.734 4 H18 bmse000018 1 64 1 1 1 H15 H 1 3.645 4 H18 bmse000018 1 65 1 1 1 H15 H 1 3.560 4 H18 bmse000018 1 66 1 1 1 H15 H 1 3.374 4 H18 bmse000018 1 67 1 1 1 H13 H 1 3.924 4 H19 bmse000018 1 68 1 1 1 H13 H 1 3.880 4 H19 bmse000018 1 69 1 1 1 H13 H 1 3.851 4 H19 bmse000018 1 70 1 1 1 H13 H 1 3.812 4 H19 bmse000018 1 71 1 1 1 H13 H 1 3.734 4 H19 bmse000018 1 72 1 1 1 H13 H 1 3.645 4 H19 bmse000018 1 73 1 1 1 H13 H 1 3.560 4 H19 bmse000018 1 74 1 1 1 H13 H 1 3.374 4 H19 bmse000018 1 75 1 1 1 H14 H 1 3.924 4 H20 bmse000018 1 76 1 1 1 H14 H 1 3.880 4 H20 bmse000018 1 77 1 1 1 H14 H 1 3.851 4 H20 bmse000018 1 78 1 1 1 H14 H 1 3.812 4 H20 bmse000018 1 79 1 1 1 H14 H 1 3.734 4 H20 bmse000018 1 80 1 1 1 H14 H 1 3.645 4 H20 bmse000018 1 81 1 1 1 H14 H 1 3.560 4 H20 bmse000018 1 82 1 1 1 H14 H 1 3.374 4 H20 bmse000018 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 bmse000018 1 1 10 bmse000018 1 1 17 bmse000018 1 1 24 bmse000018 1 2 4 bmse000018 1 2 11 bmse000018 1 2 18 bmse000018 1 2 25 bmse000018 1 3 5 bmse000018 1 3 12 bmse000018 1 3 19 bmse000018 1 3 26 bmse000018 1 4 6 bmse000018 1 4 13 bmse000018 1 4 20 bmse000018 1 4 27 bmse000018 1 5 7 bmse000018 1 5 14 bmse000018 1 5 21 bmse000018 1 5 28 bmse000018 1 6 8 bmse000018 1 6 15 bmse000018 1 6 22 bmse000018 1 6 29 bmse000018 1 7 9 bmse000018 1 7 16 bmse000018 1 7 23 bmse000018 1 7 30 bmse000018 1 8 35 bmse000018 1 8 43 bmse000018 1 8 51 bmse000018 1 8 59 bmse000018 1 8 67 bmse000018 1 8 75 bmse000018 1 9 36 bmse000018 1 9 44 bmse000018 1 9 52 bmse000018 1 9 60 bmse000018 1 9 68 bmse000018 1 9 76 bmse000018 1 10 37 bmse000018 1 10 45 bmse000018 1 10 53 bmse000018 1 10 61 bmse000018 1 10 69 bmse000018 1 10 77 bmse000018 1 11 38 bmse000018 1 11 46 bmse000018 1 11 54 bmse000018 1 11 62 bmse000018 1 11 70 bmse000018 1 11 78 bmse000018 1 12 39 bmse000018 1 12 47 bmse000018 1 12 55 bmse000018 1 12 63 bmse000018 1 12 71 bmse000018 1 12 79 bmse000018 1 13 40 bmse000018 1 13 48 bmse000018 1 13 56 bmse000018 1 13 64 bmse000018 1 13 72 bmse000018 1 13 80 bmse000018 1 14 41 bmse000018 1 14 49 bmse000018 1 14 57 bmse000018 1 14 65 bmse000018 1 14 73 bmse000018 1 14 81 bmse000018 1 15 42 bmse000018 1 15 50 bmse000018 1 15 58 bmse000018 1 15 66 bmse000018 1 15 74 bmse000018 1 15 82 bmse000018 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 bmse000018 _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 bmse000018 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 bmse000018 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000018 1 2 bmse000018 1 3 bmse000018 1 4 bmse000018 1 5 bmse000018 1 6 bmse000018 1 7 bmse000018 1 8 bmse000018 1 9 bmse000018 1 10 bmse000018 1 11 bmse000018 1 12 bmse000018 1 13 bmse000018 1 14 bmse000018 1 15 bmse000018 1 16 bmse000018 1 17 bmse000018 1 18 bmse000018 1 19 bmse000018 1 20 bmse000018 1 21 bmse000018 1 22 bmse000018 1 23 bmse000018 1 24 bmse000018 1 25 bmse000018 1 26 bmse000018 1 27 bmse000018 1 28 bmse000018 1 29 bmse000018 1 30 bmse000018 1 31 bmse000018 1 32 bmse000018 1 33 bmse000018 1 34 bmse000018 1 35 bmse000018 1 36 bmse000018 1 37 bmse000018 1 38 bmse000018 1 39 bmse000018 1 40 bmse000018 1 41 bmse000018 1 42 bmse000018 1 43 bmse000018 1 44 bmse000018 1 45 bmse000018 1 46 bmse000018 1 47 bmse000018 1 48 bmse000018 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 1.56 Height bmse000018 1 2 1.51 Height bmse000018 1 3 0.85 Height bmse000018 1 4 1.63 Height bmse000018 1 5 1.40 Height bmse000018 1 6 1.46 Height bmse000018 1 7 1.32 Height bmse000018 1 8 0.54 Height bmse000018 1 9 0.53 Height bmse000018 1 10 0.71 Height bmse000018 1 11 0.85 Height bmse000018 1 12 1.03 Height bmse000018 1 13 1.03 Height bmse000018 1 14 1.38 Height bmse000018 1 15 1.93 Height bmse000018 1 16 0.87 Height bmse000018 1 17 1.54 Height bmse000018 1 18 1.28 Height bmse000018 1 19 0.62 Height bmse000018 1 20 0.61 Height bmse000018 1 21 0.60 Height bmse000018 1 22 0.75 Height bmse000018 1 23 0.74 Height bmse000018 1 24 1.57 Height bmse000018 1 25 0.99 Height bmse000018 1 26 1.09 Height bmse000018 1 27 0.71 Height bmse000018 1 28 0.79 Height bmse000018 1 29 0.66 Height bmse000018 1 30 0.44 Height bmse000018 1 31 0.49 Height bmse000018 1 32 1.08 Height bmse000018 1 33 0.60 Height bmse000018 1 34 0.51 Height bmse000018 1 35 1.64 Height bmse000018 1 36 0.86 Height bmse000018 1 37 0.72 Height bmse000018 1 38 0.62 Height bmse000018 1 39 0.44 Height bmse000018 1 40 0.76 Height bmse000018 1 41 0.33 Height bmse000018 1 42 0.33 Height bmse000018 1 43 0.36 Height bmse000018 1 44 0.35 Height bmse000018 1 45 0.41 Height bmse000018 1 46 0.30 Height bmse000018 1 47 0.27 Height bmse000018 1 48 0.24 Height bmse000018 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 5.1720 bmse000018 1 2 1 5.1693 bmse000018 1 3 1 3.9372 bmse000018 1 4 1 3.9284 bmse000018 1 5 1 3.9241 bmse000018 1 6 1 3.9212 bmse000018 1 7 1 3.9177 bmse000018 1 8 1 3.9111 bmse000018 1 9 1 3.9067 bmse000018 1 10 1 3.8866 bmse000018 1 11 1 3.8818 bmse000018 1 12 1 3.8787 bmse000018 1 13 1 3.8747 bmse000018 1 14 1 3.8548 bmse000018 1 15 1 3.8505 bmse000018 1 16 1 3.8419 bmse000018 1 17 1 3.8291 bmse000018 1 18 1 3.8227 bmse000018 1 19 1 3.8163 bmse000018 1 20 1 3.8119 bmse000018 1 21 1 3.8084 bmse000018 1 22 1 3.7961 bmse000018 1 23 1 3.7926 bmse000018 1 24 1 3.7666 bmse000018 1 25 1 3.7549 bmse000018 1 26 1 3.7428 bmse000018 1 27 1 3.7389 bmse000018 1 28 1 3.7311 bmse000018 1 29 1 3.7261 bmse000018 1 30 1 3.7143 bmse000018 1 31 1 3.7017 bmse000018 1 32 1 3.6650 bmse000018 1 33 1 3.6603 bmse000018 1 34 1 3.6536 bmse000018 1 35 1 3.6455 bmse000018 1 36 1 3.6410 bmse000018 1 37 1 3.6343 bmse000018 1 38 1 3.6260 bmse000018 1 39 1 3.5807 bmse000018 1 40 1 3.5612 bmse000018 1 41 1 3.5418 bmse000018 1 42 1 3.3916 bmse000018 1 43 1 3.3872 bmse000018 1 44 1 3.3789 bmse000018 1 45 1 3.3741 bmse000018 1 46 1 3.3678 bmse000018 1 47 1 3.3594 bmse000018 1 48 1 3.3551 bmse000018 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 bmse000018 _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 bmse000018 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 bmse000018 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000018 2 2 bmse000018 2 3 bmse000018 2 4 bmse000018 2 5 bmse000018 2 6 bmse000018 2 7 bmse000018 2 8 bmse000018 2 9 bmse000018 2 10 bmse000018 2 11 bmse000018 2 12 bmse000018 2 13 bmse000018 2 14 bmse000018 2 15 bmse000018 2 16 bmse000018 2 17 bmse000018 2 18 bmse000018 2 19 bmse000018 2 20 bmse000018 2 21 bmse000018 2 22 bmse000018 2 23 bmse000018 2 24 bmse000018 2 25 bmse000018 2 26 bmse000018 2 27 bmse000018 2 28 bmse000018 2 29 bmse000018 2 30 bmse000018 2 31 bmse000018 2 32 bmse000018 2 33 bmse000018 2 34 bmse000018 2 35 bmse000018 2 36 bmse000018 2 37 bmse000018 2 38 bmse000018 2 39 bmse000018 2 40 bmse000018 2 41 bmse000018 2 42 bmse000018 2 43 bmse000018 2 44 bmse000018 2 45 bmse000018 2 46 bmse000018 2 47 bmse000018 2 48 bmse000018 2 49 bmse000018 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 2.88 Height bmse000018 2 2 2.84 Height bmse000018 2 3 1.54 Height bmse000018 2 4 3.03 Height bmse000018 2 5 2.61 Height bmse000018 2 6 2.76 Height bmse000018 2 7 2.51 Height bmse000018 2 8 1.04 Height bmse000018 2 9 1.01 Height bmse000018 2 10 1.32 Height bmse000018 2 11 1.59 Height bmse000018 2 12 1.94 Height bmse000018 2 13 1.94 Height bmse000018 2 14 2.54 Height bmse000018 2 15 3.57 Height bmse000018 2 16 1.66 Height bmse000018 2 17 2.91 Height bmse000018 2 18 2.44 Height bmse000018 2 19 1.18 Height bmse000018 2 20 1.17 Height bmse000018 2 21 1.14 Height bmse000018 2 22 0.78 Height bmse000018 2 23 1.41 Height bmse000018 2 24 1.43 Height bmse000018 2 25 2.98 Height bmse000018 2 26 1.89 Height bmse000018 2 27 2.06 Height bmse000018 2 28 1.36 Height bmse000018 2 29 1.51 Height bmse000018 2 30 1.29 Height bmse000018 2 31 0.87 Height bmse000018 2 32 0.94 Height bmse000018 2 33 2.04 Height bmse000018 2 34 1.16 Height bmse000018 2 35 0.98 Height bmse000018 2 36 3.12 Height bmse000018 2 37 1.68 Height bmse000018 2 38 1.41 Height bmse000018 2 39 1.22 Height bmse000018 2 40 0.87 Height bmse000018 2 41 1.47 Height bmse000018 2 42 0.65 Height bmse000018 2 43 0.64 Height bmse000018 2 44 0.68 Height bmse000018 2 45 0.68 Height bmse000018 2 46 0.78 Height bmse000018 2 47 0.60 Height bmse000018 2 48 0.54 Height bmse000018 2 49 0.47 Height bmse000018 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 5.1719 bmse000018 2 2 1 5.1692 bmse000018 2 3 1 3.9373 bmse000018 2 4 1 3.9283 bmse000018 2 5 1 3.9241 bmse000018 2 6 1 3.9211 bmse000018 2 7 1 3.9176 bmse000018 2 8 1 3.9111 bmse000018 2 9 1 3.9067 bmse000018 2 10 1 3.8866 bmse000018 2 11 1 3.8819 bmse000018 2 12 1 3.8787 bmse000018 2 13 1 3.8746 bmse000018 2 14 1 3.8549 bmse000018 2 15 1 3.8505 bmse000018 2 16 1 3.8418 bmse000018 2 17 1 3.8290 bmse000018 2 18 1 3.8226 bmse000018 2 19 1 3.8162 bmse000018 2 20 1 3.8117 bmse000018 2 21 1 3.8084 bmse000018 2 22 1 3.8047 bmse000018 2 23 1 3.7961 bmse000018 2 24 1 3.7925 bmse000018 2 25 1 3.7666 bmse000018 2 26 1 3.7548 bmse000018 2 27 1 3.7428 bmse000018 2 28 1 3.7388 bmse000018 2 29 1 3.7311 bmse000018 2 30 1 3.7260 bmse000018 2 31 1 3.7142 bmse000018 2 32 1 3.7016 bmse000018 2 33 1 3.6648 bmse000018 2 34 1 3.6602 bmse000018 2 35 1 3.6536 bmse000018 2 36 1 3.6454 bmse000018 2 37 1 3.6409 bmse000018 2 38 1 3.6342 bmse000018 2 39 1 3.6259 bmse000018 2 40 1 3.5805 bmse000018 2 41 1 3.5611 bmse000018 2 42 1 3.5416 bmse000018 2 43 1 3.3915 bmse000018 2 44 1 3.3872 bmse000018 2 45 1 3.3789 bmse000018 2 46 1 3.3741 bmse000018 2 47 1 3.3676 bmse000018 2 48 1 3.3594 bmse000018 2 49 1 3.3551 bmse000018 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 bmse000018 _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 bmse000018 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 bmse000018 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000018 3 2 bmse000018 3 3 bmse000018 3 4 bmse000018 3 5 bmse000018 3 6 bmse000018 3 7 bmse000018 3 8 bmse000018 3 9 bmse000018 3 10 bmse000018 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 1 0.5 integration bmse000018 3 2 0.2 ? integration bmse000018 3 3 2.6 ? integration bmse000018 3 4 1.2 ? integration bmse000018 3 5 1.7 ? integration bmse000018 3 6 2.4 ? integration bmse000018 3 7 2.6 ? integration bmse000018 3 8 2.1 ? integration bmse000018 3 9 0.6 ? integration bmse000018 3 10 0.9 ? integration bmse000018 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 5.17 d bmse000018 3 2 1 4.891 d bmse000018 3 3 1 3.924 m bmse000018 3 4 1 3.88 m bmse000018 3 5 1 3.851 m bmse000018 3 6 1 3.812 m bmse000018 3 7 1 3.734 m bmse000018 3 8 1 3.645 m bmse000018 3 9 1 3.56 t bmse000018 3 10 1 3.374 m bmse000018 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 5.17 1 1 1 1 H19 bmse000018 3 2 1 4.891 1 1 1 1 H19 bmse000018 3 3 1 3.924 1 1 1 1 H18 bmse000018 3 3 1 3.924 1 1 1 1 H17 bmse000018 3 3 1 3.924 1 1 1 1 H16 bmse000018 3 3 1 3.924 1 1 1 1 H15 bmse000018 3 3 1 3.924 1 1 1 1 H13 bmse000018 3 3 1 3.924 1 1 1 1 H14 bmse000018 3 4 1 3.88 1 1 1 1 H18 bmse000018 3 4 1 3.88 1 1 1 1 H17 bmse000018 3 4 1 3.88 1 1 1 1 H16 bmse000018 3 4 1 3.88 1 1 1 1 H15 bmse000018 3 4 1 3.88 1 1 1 1 H13 bmse000018 3 4 1 3.88 1 1 1 1 H14 bmse000018 3 5 1 3.851 1 1 1 1 H18 bmse000018 3 5 1 3.851 1 1 1 1 H17 bmse000018 3 5 1 3.851 1 1 1 1 H16 bmse000018 3 5 1 3.851 1 1 1 1 H15 bmse000018 3 5 1 3.851 1 1 1 1 H13 bmse000018 3 5 1 3.851 1 1 1 1 H14 bmse000018 3 6 1 3.812 1 1 1 1 H18 bmse000018 3 6 1 3.812 1 1 1 1 H17 bmse000018 3 6 1 3.812 1 1 1 1 H16 bmse000018 3 6 1 3.812 1 1 1 1 H15 bmse000018 3 6 1 3.812 1 1 1 1 H13 bmse000018 3 6 1 3.812 1 1 1 1 H14 bmse000018 3 7 1 3.734 1 1 1 1 H18 bmse000018 3 7 1 3.734 1 1 1 1 H17 bmse000018 3 7 1 3.734 1 1 1 1 H16 bmse000018 3 7 1 3.734 1 1 1 1 H15 bmse000018 3 7 1 3.734 1 1 1 1 H13 bmse000018 3 7 1 3.734 1 1 1 1 H14 bmse000018 3 8 1 3.645 1 1 1 1 H18 bmse000018 3 8 1 3.645 1 1 1 1 H17 bmse000018 3 8 1 3.645 1 1 1 1 H16 bmse000018 3 8 1 3.645 1 1 1 1 H15 bmse000018 3 8 1 3.645 1 1 1 1 H13 bmse000018 3 8 1 3.645 1 1 1 1 H14 bmse000018 3 9 1 3.56 1 1 1 1 H18 bmse000018 3 9 1 3.56 1 1 1 1 H17 bmse000018 3 9 1 3.56 1 1 1 1 H16 bmse000018 3 9 1 3.56 1 1 1 1 H15 bmse000018 3 9 1 3.56 1 1 1 1 H13 bmse000018 3 9 1 3.56 1 1 1 1 H14 bmse000018 3 10 1 3.374 1 1 1 1 H18 bmse000018 3 10 1 3.374 1 1 1 1 H17 bmse000018 3 10 1 3.374 1 1 1 1 H16 bmse000018 3 10 1 3.374 1 1 1 1 H15 bmse000018 3 10 1 3.374 1 1 1 1 H13 bmse000018 3 10 1 3.374 1 1 1 1 H14 bmse000018 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000018 3 2 bmse000018 3 3 bmse000018 3 4 bmse000018 3 5 bmse000018 3 6 bmse000018 3 7 bmse000018 3 8 bmse000018 3 9 bmse000018 3 10 bmse000018 3 11 bmse000018 3 12 bmse000018 3 13 bmse000018 3 14 bmse000018 3 15 bmse000018 3 16 bmse000018 3 17 bmse000018 3 18 bmse000018 3 19 bmse000018 3 20 bmse000018 3 21 bmse000018 3 22 bmse000018 3 23 bmse000018 3 24 bmse000018 3 25 bmse000018 3 26 bmse000018 3 27 bmse000018 3 28 bmse000018 3 29 bmse000018 3 30 bmse000018 3 31 bmse000018 3 32 bmse000018 3 33 bmse000018 3 34 bmse000018 3 35 bmse000018 3 36 bmse000018 3 37 bmse000018 3 38 bmse000018 3 39 bmse000018 3 40 bmse000018 3 41 bmse000018 3 42 bmse000018 3 43 bmse000018 3 44 bmse000018 3 45 bmse000018 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 59607008 Height bmse000018 3 2 33589004 Height bmse000018 3 3 65157024 Height bmse000018 3 4 57989472 Height bmse000018 3 5 60857580 Height bmse000018 3 6 56088036 Height bmse000018 3 7 24286338 Height bmse000018 3 8 22965752 Height bmse000018 3 9 27584136 Height bmse000018 3 10 43848920 Height bmse000018 3 11 43105896 Height bmse000018 3 12 55287820 Height bmse000018 3 13 77700448 Height bmse000018 3 14 36558652 Height bmse000018 3 15 60993192 Height bmse000018 3 16 52618424 Height bmse000018 3 17 28147148 Height bmse000018 3 18 28048956 Height bmse000018 3 19 27482196 Height bmse000018 3 20 31321238 Height bmse000018 3 21 32416414 Height bmse000018 3 22 61157276 Height bmse000018 3 23 39365672 Height bmse000018 3 24 43613288 Height bmse000018 3 25 31740684 Height bmse000018 3 26 32262724 Height bmse000018 3 27 28864306 Height bmse000018 3 28 18299658 Height bmse000018 3 29 19406220 Height bmse000018 3 30 39830748 Height bmse000018 3 31 27965118 Height bmse000018 3 32 20798920 Height bmse000018 3 33 62183768 Height bmse000018 3 34 28870356 Height bmse000018 3 35 23179498 Height bmse000018 3 36 16420129 Height bmse000018 3 37 27949300 Height bmse000018 3 38 12299687 Height bmse000018 3 39 12712866 Height bmse000018 3 40 13643631 Height bmse000018 3 41 14218172 Height bmse000018 3 42 16815396 Height bmse000018 3 43 13111333 Height bmse000018 3 44 11067879 Height bmse000018 3 45 10277185 Height bmse000018 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 5.169 bmse000018 3 2 1 3.935 bmse000018 3 3 1 3.927 bmse000018 3 4 1 3.923 bmse000018 3 5 1 3.920 bmse000018 3 6 1 3.916 bmse000018 3 7 1 3.910 bmse000018 3 8 1 3.905 bmse000018 3 9 1 3.884 bmse000018 3 10 1 3.878 bmse000018 3 11 1 3.874 bmse000018 3 12 1 3.853 bmse000018 3 13 1 3.849 bmse000018 3 14 1 3.841 bmse000018 3 15 1 3.828 bmse000018 3 16 1 3.822 bmse000018 3 17 1 3.815 bmse000018 3 18 1 3.810 bmse000018 3 19 1 3.807 bmse000018 3 20 1 3.795 bmse000018 3 21 1 3.791 bmse000018 3 22 1 3.765 bmse000018 3 23 1 3.753 bmse000018 3 24 1 3.741 bmse000018 3 25 1 3.738 bmse000018 3 26 1 3.729 bmse000018 3 27 1 3.725 bmse000018 3 28 1 3.713 bmse000018 3 29 1 3.700 bmse000018 3 30 1 3.663 bmse000018 3 31 1 3.659 bmse000018 3 32 1 3.652 bmse000018 3 33 1 3.644 bmse000018 3 34 1 3.634 bmse000018 3 35 1 3.624 bmse000018 3 36 1 3.579 bmse000018 3 37 1 3.559 bmse000018 3 38 1 3.540 bmse000018 3 39 1 3.391 bmse000018 3 40 1 3.386 bmse000018 3 41 1 3.378 bmse000018 3 42 1 3.373 bmse000018 3 43 1 3.367 bmse000018 3 44 1 3.358 bmse000018 3 45 1 3.354 bmse000018 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 bmse000018 _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 bmse000018 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 bmse000018 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000018 4 2 bmse000018 4 3 bmse000018 4 4 bmse000018 4 5 bmse000018 4 6 bmse000018 4 7 bmse000018 4 8 bmse000018 4 9 bmse000018 4 10 bmse000018 4 11 bmse000018 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 96.771 bmse000018 4 2 1 96.403 bmse000018 4 3 1 78.905 bmse000018 4 4 1 75.763 bmse000018 4 5 1 75.127 bmse000018 4 6 1 73.95 bmse000018 4 7 1 73.408 bmse000018 4 8 1 72.945 bmse000018 4 9 1 69.561 bmse000018 4 10 1 69.316 bmse000018 4 11 1 63.681 bmse000018 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 96.771 1 1 1 1 C6 bmse000018 4 2 1 96.403 1 1 1 1 C6 bmse000018 4 3 1 78.905 1 1 1 1 C5 bmse000018 4 3 1 78.905 1 1 1 1 C4 bmse000018 4 3 1 78.905 1 1 1 1 C3 bmse000018 4 3 1 78.905 1 1 1 1 C2 bmse000018 4 4 1 75.763 1 1 1 1 C5 bmse000018 4 4 1 75.763 1 1 1 1 C4 bmse000018 4 4 1 75.763 1 1 1 1 C3 bmse000018 4 4 1 75.763 1 1 1 1 C2 bmse000018 4 5 1 75.127 1 1 1 1 C5 bmse000018 4 5 1 75.127 1 1 1 1 C4 bmse000018 4 5 1 75.127 1 1 1 1 C3 bmse000018 4 5 1 75.127 1 1 1 1 C2 bmse000018 4 6 1 73.95 1 1 1 1 C5 bmse000018 4 6 1 73.95 1 1 1 1 C4 bmse000018 4 6 1 73.95 1 1 1 1 C3 bmse000018 4 6 1 73.95 1 1 1 1 C2 bmse000018 4 7 1 73.408 1 1 1 1 C5 bmse000018 4 7 1 73.408 1 1 1 1 C4 bmse000018 4 7 1 73.408 1 1 1 1 C3 bmse000018 4 7 1 73.408 1 1 1 1 C2 bmse000018 4 8 1 72.945 1 1 1 1 C5 bmse000018 4 8 1 72.945 1 1 1 1 C4 bmse000018 4 8 1 72.945 1 1 1 1 C3 bmse000018 4 8 1 72.945 1 1 1 1 C2 bmse000018 4 9 1 69.561 1 1 1 1 C5 bmse000018 4 9 1 69.561 1 1 1 1 C4 bmse000018 4 9 1 69.561 1 1 1 1 C3 bmse000018 4 9 1 69.561 1 1 1 1 C2 bmse000018 4 10 1 69.316 1 1 1 1 C1 bmse000018 4 11 1 63.681 1 1 1 1 C1 bmse000018 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000018 4 2 bmse000018 4 3 bmse000018 4 4 bmse000018 4 5 bmse000018 4 6 bmse000018 4 7 bmse000018 4 8 bmse000018 4 9 bmse000018 4 10 bmse000018 4 11 bmse000018 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 210910272 Height bmse000018 4 2 99586320 Height bmse000018 4 3 82562680 Height bmse000018 4 4 105057048 Height bmse000018 4 5 210492592 Height bmse000018 4 6 97527408 Height bmse000018 4 7 211789488 Height bmse000018 4 8 204031088 Height bmse000018 4 9 174996224 Height bmse000018 4 10 92790568 Height bmse000018 4 11 191229552 Height bmse000018 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 96.792 bmse000018 4 2 1 96.421 bmse000018 4 3 1 78.923 bmse000018 4 4 1 75.783 bmse000018 4 5 1 75.146 bmse000018 4 6 1 73.971 bmse000018 4 7 1 73.428 bmse000018 4 8 1 72.966 bmse000018 4 9 1 69.579 bmse000018 4 10 1 69.334 bmse000018 4 11 1 63.700 bmse000018 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 bmse000018 _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 bmse000018 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 bmse000018 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000018 5 2 bmse000018 5 3 bmse000018 5 4 bmse000018 5 5 bmse000018 5 6 bmse000018 5 7 bmse000018 5 8 bmse000018 5 9 bmse000018 5 10 bmse000018 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 96.77 bmse000018 5 2 1 96.403 bmse000018 5 3 1 78.902 bmse000018 5 4 1 75.764 bmse000018 5 5 1 75.124 bmse000018 5 6 1 73.949 bmse000018 5 7 1 73.406 bmse000018 5 8 1 72.945 bmse000018 5 9 1 69.557 bmse000018 5 10 1 69.312 bmse000018 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 96.77 1 1 1 1 C6 bmse000018 5 2 1 96.403 1 1 1 1 C6 bmse000018 5 3 1 78.902 1 1 1 1 C5 bmse000018 5 3 1 78.902 1 1 1 1 C4 bmse000018 5 3 1 78.902 1 1 1 1 C3 bmse000018 5 3 1 78.902 1 1 1 1 C2 bmse000018 5 4 1 75.764 1 1 1 1 C5 bmse000018 5 4 1 75.764 1 1 1 1 C4 bmse000018 5 4 1 75.764 1 1 1 1 C3 bmse000018 5 4 1 75.764 1 1 1 1 C2 bmse000018 5 5 1 75.124 1 1 1 1 C5 bmse000018 5 5 1 75.124 1 1 1 1 C4 bmse000018 5 5 1 75.124 1 1 1 1 C3 bmse000018 5 5 1 75.124 1 1 1 1 C2 bmse000018 5 6 1 73.949 1 1 1 1 C5 bmse000018 5 6 1 73.949 1 1 1 1 C4 bmse000018 5 6 1 73.949 1 1 1 1 C3 bmse000018 5 6 1 73.949 1 1 1 1 C2 bmse000018 5 7 1 73.406 1 1 1 1 C5 bmse000018 5 7 1 73.406 1 1 1 1 C4 bmse000018 5 7 1 73.406 1 1 1 1 C3 bmse000018 5 7 1 73.406 1 1 1 1 C2 bmse000018 5 8 1 72.945 1 1 1 1 C5 bmse000018 5 8 1 72.945 1 1 1 1 C4 bmse000018 5 8 1 72.945 1 1 1 1 C3 bmse000018 5 8 1 72.945 1 1 1 1 C2 bmse000018 5 9 1 69.557 1 1 1 1 C5 bmse000018 5 9 1 69.557 1 1 1 1 C4 bmse000018 5 9 1 69.557 1 1 1 1 C3 bmse000018 5 9 1 69.557 1 1 1 1 C2 bmse000018 5 10 1 69.312 1 1 1 1 C5 bmse000018 5 10 1 69.312 1 1 1 1 C4 bmse000018 5 10 1 69.312 1 1 1 1 C3 bmse000018 5 10 1 69.312 1 1 1 1 C2 bmse000018 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 bmse000018 _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 bmse000018 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 bmse000018 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000018 6 2 bmse000018 6 3 bmse000018 6 4 bmse000018 6 5 bmse000018 6 6 bmse000018 6 7 bmse000018 6 8 bmse000018 6 9 bmse000018 6 10 bmse000018 6 11 bmse000018 6 12 bmse000018 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 96.777 positive bmse000018 6 2 1 96.408 positive bmse000018 6 3 1 78.906 positive bmse000018 6 4 1 75.77 positive bmse000018 6 5 1 75.131 positive bmse000018 6 6 1 73.956 positive bmse000018 6 7 1 73.413 positive bmse000018 6 8 1 72.951 positive bmse000018 6 9 1 69.562 positive bmse000018 6 10 1 69.317 positive bmse000018 6 11 1 63.692 negative bmse000018 6 12 1 63.681 negative bmse000018 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 96.777 1 1 1 1 C6 bmse000018 6 2 1 96.408 1 1 1 1 C6 bmse000018 6 3 1 78.906 1 1 1 1 C5 bmse000018 6 3 1 78.906 1 1 1 1 C4 bmse000018 6 3 1 78.906 1 1 1 1 C3 bmse000018 6 3 1 78.906 1 1 1 1 C2 bmse000018 6 4 1 75.77 1 1 1 1 C5 bmse000018 6 4 1 75.77 1 1 1 1 C4 bmse000018 6 4 1 75.77 1 1 1 1 C3 bmse000018 6 4 1 75.77 1 1 1 1 C2 bmse000018 6 5 1 75.131 1 1 1 1 C5 bmse000018 6 5 1 75.131 1 1 1 1 C4 bmse000018 6 5 1 75.131 1 1 1 1 C3 bmse000018 6 5 1 75.131 1 1 1 1 C2 bmse000018 6 6 1 73.956 1 1 1 1 C5 bmse000018 6 6 1 73.956 1 1 1 1 C4 bmse000018 6 6 1 73.956 1 1 1 1 C3 bmse000018 6 6 1 73.956 1 1 1 1 C2 bmse000018 6 7 1 73.413 1 1 1 1 C5 bmse000018 6 7 1 73.413 1 1 1 1 C4 bmse000018 6 7 1 73.413 1 1 1 1 C3 bmse000018 6 7 1 73.413 1 1 1 1 C2 bmse000018 6 8 1 72.951 1 1 1 1 C5 bmse000018 6 8 1 72.951 1 1 1 1 C4 bmse000018 6 8 1 72.951 1 1 1 1 C3 bmse000018 6 8 1 72.951 1 1 1 1 C2 bmse000018 6 9 1 69.562 1 1 1 1 C5 bmse000018 6 9 1 69.562 1 1 1 1 C4 bmse000018 6 9 1 69.562 1 1 1 1 C3 bmse000018 6 9 1 69.562 1 1 1 1 C2 bmse000018 6 10 1 69.317 1 1 1 1 C5 bmse000018 6 10 1 69.317 1 1 1 1 C4 bmse000018 6 10 1 69.317 1 1 1 1 C3 bmse000018 6 10 1 69.317 1 1 1 1 C2 bmse000018 6 11 1 63.692 1 1 1 1 C1 bmse000018 6 12 1 63.681 1 1 1 1 C1 bmse000018 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000018 _Spectral_peak_list.ID 7 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000018 7 2 C 13 'Full C' 18854.049891114 bmse000018 7 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 bmse000018 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000018 7 2 bmse000018 7 3 bmse000018 7 4 bmse000018 7 5 bmse000018 7 6 bmse000018 7 7 bmse000018 7 8 bmse000018 7 9 bmse000018 7 10 bmse000018 7 11 bmse000018 7 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 5.17 1JCH bmse000018 7 1 2 96.701 1JCH bmse000018 7 2 1 4.887 1JCH bmse000018 7 2 2 96.338 1JCH bmse000018 7 3 1 3.372 1JCH bmse000018 7 3 2 78.89 1JCH bmse000018 7 4 1 3.642 1JCH bmse000018 7 4 2 75.705 1JCH bmse000018 7 5 1 3.807 1JCH bmse000018 7 5 2 75.053 1JCH bmse000018 7 6 1 3.921 1JCH bmse000018 7 6 2 73.404 1JCH bmse000018 7 7 1 3.832 1JCH bmse000018 7 7 2 72.929 1JCH bmse000018 7 8 1 3.644 1JCH bmse000018 7 8 2 69.542 1JCH bmse000018 7 9 1 3.558 1JCH bmse000018 7 9 2 69.26 1JCH bmse000018 7 10 1 3.866 1JCH bmse000018 7 10 2 63.633 1JCH bmse000018 7 11 1 3.742 1JCH bmse000018 7 11 2 63.633 1JCH bmse000018 7 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 5.17 1 1 1 1 H19 bmse000018 7 1 2 96.701 1 1 1 1 C6 bmse000018 7 2 1 4.887 1 1 1 1 H19 bmse000018 7 2 2 96.338 1 1 1 1 C6 bmse000018 7 3 1 3.372 1 1 1 1 H18 bmse000018 7 3 1 3.372 1 1 1 1 H17 bmse000018 7 3 1 3.372 1 1 1 1 H16 bmse000018 7 3 1 3.372 1 1 1 1 H15 bmse000018 7 3 2 78.89 1 1 1 1 C5 bmse000018 7 3 2 78.89 1 1 1 1 C4 bmse000018 7 3 2 78.89 1 1 1 1 C3 bmse000018 7 3 2 78.89 1 1 1 1 C2 bmse000018 7 4 1 3.642 1 1 1 1 H18 bmse000018 7 4 1 3.642 1 1 1 1 H17 bmse000018 7 4 1 3.642 1 1 1 1 H16 bmse000018 7 4 1 3.642 1 1 1 1 H15 bmse000018 7 4 2 75.705 1 1 1 1 C5 bmse000018 7 4 2 75.705 1 1 1 1 C4 bmse000018 7 4 2 75.705 1 1 1 1 C3 bmse000018 7 4 2 75.705 1 1 1 1 C2 bmse000018 7 5 1 3.807 1 1 1 1 H18 bmse000018 7 5 1 3.807 1 1 1 1 H17 bmse000018 7 5 1 3.807 1 1 1 1 H16 bmse000018 7 5 1 3.807 1 1 1 1 H15 bmse000018 7 5 2 75.053 1 1 1 1 C5 bmse000018 7 5 2 75.053 1 1 1 1 C4 bmse000018 7 5 2 75.053 1 1 1 1 C3 bmse000018 7 5 2 75.053 1 1 1 1 C2 bmse000018 7 6 1 3.921 1 1 1 1 H18 bmse000018 7 6 1 3.921 1 1 1 1 H17 bmse000018 7 6 1 3.921 1 1 1 1 H16 bmse000018 7 6 1 3.921 1 1 1 1 H15 bmse000018 7 6 2 73.404 1 1 1 1 C5 bmse000018 7 6 2 73.404 1 1 1 1 C4 bmse000018 7 6 2 73.404 1 1 1 1 C3 bmse000018 7 6 2 73.404 1 1 1 1 C2 bmse000018 7 7 1 3.832 1 1 1 1 H18 bmse000018 7 7 1 3.832 1 1 1 1 H17 bmse000018 7 7 1 3.832 1 1 1 1 H16 bmse000018 7 7 1 3.832 1 1 1 1 H15 bmse000018 7 7 2 72.929 1 1 1 1 C5 bmse000018 7 7 2 72.929 1 1 1 1 C4 bmse000018 7 7 2 72.929 1 1 1 1 C3 bmse000018 7 7 2 72.929 1 1 1 1 C2 bmse000018 7 8 1 3.644 1 1 1 1 H18 bmse000018 7 8 1 3.644 1 1 1 1 H17 bmse000018 7 8 1 3.644 1 1 1 1 H16 bmse000018 7 8 1 3.644 1 1 1 1 H15 bmse000018 7 8 2 69.542 1 1 1 1 C5 bmse000018 7 8 2 69.542 1 1 1 1 C4 bmse000018 7 8 2 69.542 1 1 1 1 C3 bmse000018 7 8 2 69.542 1 1 1 1 C2 bmse000018 7 9 1 3.558 1 1 1 1 H18 bmse000018 7 9 1 3.558 1 1 1 1 H17 bmse000018 7 9 1 3.558 1 1 1 1 H16 bmse000018 7 9 1 3.558 1 1 1 1 H15 bmse000018 7 9 2 69.26 1 1 1 1 C5 bmse000018 7 9 2 69.26 1 1 1 1 C4 bmse000018 7 9 2 69.26 1 1 1 1 C3 bmse000018 7 9 2 69.26 1 1 1 1 C2 bmse000018 7 10 1 3.866 1 1 1 1 H13 bmse000018 7 10 1 3.866 1 1 1 1 H14 bmse000018 7 10 2 63.633 1 1 1 1 C1 bmse000018 7 11 1 3.742 1 1 1 1 H13 bmse000018 7 11 1 3.742 1 1 1 1 H14 bmse000018 7 11 2 63.633 1 1 1 1 C1 bmse000018 7 stop_ save_