data_bmse000569 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000569 _Entry.Title ; 1_6_anhydro_beta_d_glucose ; _Entry.Version_type update _Entry.Submission_date 2009-01-27 _Entry.Accession_date 2009-01-27 _Entry.Last_release_date 2012-10-24 _Entry.Original_release_date 2009-01-27 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000569 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre . bmse000569 2 Mark Anderson E. bmse000569 3 John Markley L. bmse000569 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 bmse000569 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000569 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000569 '1H chemical shifts' 22 bmse000569 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 23 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000569 22 2017-10-12 2017-10-12 update BMRB ; Remediated Experiment_file loop if present and standardized mol and png file tags. ; bmse000569 21 2012-10-24 2009-01-27 update BMRB 'Updating assignments with fixed assignment file' bmse000569 20 2012-10-24 2009-01-27 update BMRB 'removed existing assignments, existing spectral peaks' bmse000569 19 2012-10-17 2009-01-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000569 18 2012-09-13 2009-01-27 update BMRB 'Added PubChem SID 85165349 to database loop' bmse000569 17 2012-06-19 2009-01-27 update BMRB 'Updating transitions; fixed peak description' bmse000569 16 2012-06-19 2009-01-27 update BMRB 'removed existing assignments, existing spectral peaks' bmse000569 15 2012-06-14 2009-01-27 update BMRB 'Updating transitions; fixed peak description' bmse000569 14 2012-06-14 2009-01-27 update BMRB 'removed existing assignments, existing spectral peaks' bmse000569 13 2011-12-14 2009-01-27 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000569 12 2011-10-14 2009-01-27 update BMRB 'Fixed erroneous data paths' bmse000569 11 2011-09-20 2009-01-27 update BMRB 'Standardized Experiment_file data paths' bmse000569 10 2011-09-09 2009-01-27 update BMRB 'Brought up to date with latest Dictionary' bmse000569 9 2011-04-11 2009-01-27 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000569 8 2011-04-04 2009-01-27 update BMRB 'Added Provenance tag to chem_comp' bmse000569 7 2011-03-04 2009-01-27 update BMRB 'Fixed peak list ID issue' bmse000569 6 2010-11-12 2009-01-27 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000569 5 2010-11-12 2009-01-27 update BMRB 'Reset sweep widths to those found in parameter files' bmse000569 4 2009-07-20 2009-01-27 update BMRB 'Updated the InChI string to match PubChem' bmse000569 3 2009-07-17 2009-01-27 update Author 'Assignments by na ?' bmse000569 2 2009-06-09 2009-01-27 update Author 'Fixing Assembly and Entity saveframe' bmse000569 1 2009-01-27 2009-01-27 original BMRB 'Original spectra from MMC' bmse000569 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000569 _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. bmse000569 1 2 T. Barrett T. . bmse000569 1 3 D. Benson D. A. bmse000569 1 4 S. Bryant S. H. bmse000569 1 5 K. Canese K. . bmse000569 1 6 V. Chetvenin V. . bmse000569 1 7 D. Church D. M. bmse000569 1 8 M. DiCuccio M. . bmse000569 1 9 R. Edgar R. . bmse000569 1 10 S. Federhen S. . bmse000569 1 11 L. Geer L. Y. bmse000569 1 12 W. Helmberg W. . bmse000569 1 13 Y. Kapustin Y. . bmse000569 1 14 D. Kenton D. L. bmse000569 1 15 O. Khovayko O. . bmse000569 1 16 D. Lipman D. J. bmse000569 1 17 T. Madden T. L. bmse000569 1 18 D. Maglott D. R. bmse000569 1 19 J. Ostell J. . bmse000569 1 20 K. Pruitt K. D. bmse000569 1 21 G. Schuler G. D. bmse000569 1 22 L. Schriml L. M. bmse000569 1 23 E. Sequeira E. . bmse000569 1 24 S. Sherry S. T. bmse000569 1 25 K. Sirotkin K. . bmse000569 1 26 A. Souvorov A. . bmse000569 1 27 G. Starchenko G. . bmse000569 1 28 T. Suzek T. O. bmse000569 1 29 R. Tatusov R. . bmse000569 1 30 T. Tatusova T. A. bmse000569 1 31 L. Bagner L. . bmse000569 1 32 E. Yaschenko E. . bmse000569 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000569 _Assembly.ID 1 _Assembly.Name 1,6-anhydro-beta-d-glucose _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 1,6-anhydro-beta-d-glucose 1 $entity_1 yes native no no bmse000569 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse000569 _Entity.ID 1 _Entity.Name 1,6-anhydro-beta-d-glucose _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 bmse000569 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 bmse000569 _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 $entity_1 n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000569 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 bmse000569 _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 $entity_1 'chemical synthesis' bmse000569 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 bmse000569 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 1,6-anhydro-beta-d-glucose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000569 _Chem_comp.InChI_code InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H10 O5' _Chem_comp.Formula_weight 162.1406 _Chem_comp.Formula_mono_iso_wt_nat 162.0528234315 _Chem_comp.Formula_mono_iso_wt_13C 168.0729524583 _Chem_comp.Formula_mono_iso_wt_15N 162.0528234315 _Chem_comp.Formula_mono_iso_wt_13C_15N 168.0729524583 _Chem_comp.Image_file_name bmse000569.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000569.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 1,6-Anhydro-beta-D-glucose synonym bmse000569 1 1,6-Anhydro-beta-glucopyranose synonym bmse000569 1 1,6-anhydro-beta-D-glucopyranose synonym bmse000569 1 Leucoglucosan synonym bmse000569 1 Levoglucosan synonym bmse000569 1 levoglucosan synonym bmse000569 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/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 INCHI ALATIS 3.003 bmse000569 1 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 INCHI na na bmse000569 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 (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol PUBCHEM_IUPAC_CAS_NAME bmse000569 1 (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol PUBCHEM_IUPAC_NAME bmse000569 1 (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol PUBCHEM_IUPAC_OPENEYE_NAME bmse000569 1 (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000569 1 (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000569 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1C2C(C(C(C(O1)O2)O)O)O bmse000569 1 isomeric C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O bmse000569 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 4.4470 2.2924 1 bmse000569 1 O10 O 2.1372 -0.4150 2 bmse000569 1 O7 O 7.0565 1.1711 3 bmse000569 1 O8 O 7.2839 -0.9926 4 bmse000569 1 O9 O 5.2964 -1.8775 5 bmse000569 1 C2 C 3.7104 1.3097 6 bmse000569 1 C3 C 6.3134 0.5019 7 bmse000569 1 C4 C 6.4179 -0.4926 8 bmse000569 1 C5 C 5.5043 -0.8993 9 bmse000569 1 C6 C 3.9692 0.3438 10 bmse000569 1 C1 C 1.8784 0.5509 11 bmse000569 1 H14 H 3.4904 2.1308 12 bmse000569 1 H15 H 6.8922 0.2797 13 bmse000569 1 H16 H 6.9379 -0.1549 14 bmse000569 1 H17 H 5.9862 -1.2895 15 bmse000569 1 H18 H 4.1892 -0.4772 16 bmse000569 1 H12 H 1.2871 0.3645 17 bmse000569 1 H13 H 1.6664 1.1335 18 bmse000569 1 H19 H 7.6462 0.9795 19 bmse000569 1 H20 H 7.8209 -0.6826 20 bmse000569 1 H21 H 5.7572 -2.2924 21 bmse000569 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C11 BMRB bmse000569 1 C1 C1 ALATIS bmse000569 1 C2 C6 BMRB bmse000569 1 C2 C2 ALATIS bmse000569 1 C3 C7 BMRB bmse000569 1 C3 C3 ALATIS bmse000569 1 C4 C8 BMRB bmse000569 1 C4 C4 ALATIS bmse000569 1 C5 C9 BMRB bmse000569 1 C5 C5 ALATIS bmse000569 1 C6 C10 BMRB bmse000569 1 C6 C6 ALATIS bmse000569 1 H12 H17 BMRB bmse000569 1 H12 H12 ALATIS bmse000569 1 H13 H18 BMRB bmse000569 1 H13 H13 ALATIS bmse000569 1 H14 H12 BMRB bmse000569 1 H14 H14 ALATIS bmse000569 1 H15 H13 BMRB bmse000569 1 H15 H15 ALATIS bmse000569 1 H16 H14 BMRB bmse000569 1 H16 H16 ALATIS bmse000569 1 H17 H15 BMRB bmse000569 1 H17 H17 ALATIS bmse000569 1 H18 H16 BMRB bmse000569 1 H18 H18 ALATIS bmse000569 1 H19 H19 BMRB bmse000569 1 H19 H19 ALATIS bmse000569 1 H20 H20 BMRB bmse000569 1 H20 H20 ALATIS bmse000569 1 H21 H21 BMRB bmse000569 1 H21 H21 ALATIS bmse000569 1 O10 O2 BMRB bmse000569 1 O10 O10 ALATIS bmse000569 1 O11 O1 BMRB bmse000569 1 O11 O11 ALATIS bmse000569 1 O7 O3 BMRB bmse000569 1 O7 O7 ALATIS bmse000569 1 O8 O4 BMRB bmse000569 1 O8 O8 ALATIS bmse000569 1 O9 O5 BMRB bmse000569 1 O9 O9 ALATIS bmse000569 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 C2 bmse000569 1 2 covalent SING O11 C6 bmse000569 1 3 covalent SING O10 C6 bmse000569 1 4 covalent SING O10 C1 bmse000569 1 5 covalent SING C3 O7 bmse000569 1 6 covalent SING O7 H19 bmse000569 1 7 covalent SING C4 O8 bmse000569 1 8 covalent SING O8 H20 bmse000569 1 9 covalent SING C5 O9 bmse000569 1 10 covalent SING O9 H21 bmse000569 1 11 covalent SING C2 C3 bmse000569 1 12 covalent SING C2 C1 bmse000569 1 13 covalent SING C2 H14 bmse000569 1 14 covalent SING C3 C4 bmse000569 1 15 covalent SING C3 H15 bmse000569 1 16 covalent SING C4 C5 bmse000569 1 17 covalent SING C4 H16 bmse000569 1 18 covalent SING C5 C6 bmse000569 1 19 covalent SING C5 H17 bmse000569 1 20 covalent SING C6 H18 bmse000569 1 21 covalent SING C1 H12 bmse000569 1 22 covalent SING C1 H13 bmse000569 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 'CAS Registry' 498-07-7 'registry number' 1,6-anhydro-beta-d-glucose 'matching entry' bmse000569 1 no ChEBI CHEBI:30997 . 1,6-anhydro-beta-d-glucose 'matching entry' bmse000569 1 yes MDL MFCD00063248 . 1,6-anhydro-beta-d-glucose 'matching entry' bmse000569 1 yes MMCD cq_10725 . 1,6-anhydro-beta-d-glucose 'matching entry' bmse000569 1 no PubChem 12161509 sid 1,6-anhydro-beta-d-glucose 'matching entry' bmse000569 1 no PubChem 24859027 sid 1,6-anhydro-beta-d-glucose 'matching entry' bmse000569 1 no PubChem 2724705 cid 1,6-anhydro-beta-d-glucose 'matching entry' bmse000569 1 no PubChem 8147879 sid 1,6-anhydro-beta-d-glucose 'matching entry' bmse000569 1 no PubChem 85165349 sid 1,6-anhydro-beta-d-glucose 'matching entry' bmse000569 1 no Sigma-Aldrich 316555_ALDRICH . 1,6-anhydro-beta-d-glucose 'matching entry' bmse000569 1 no ZINC ZINC03881595 . 1,6-anhydro-beta-d-glucose 'matching entry' bmse000569 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 bmse000569 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000569 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 1,6-anhydro-beta-d-glucose 'natural abundance' 1 $entity_1 Solute 100 mM sigma 1,6-anhydro-beta-d-glucose n/a bmse000569 1 2 D2O . 1 . Solvent 100 % . . . bmse000569 1 3 'sodium phosphate' . 1 . Buffer 50 mM . . . bmse000569 1 4 'sodium azide' . 1 . Cytocide 500 uM . . . bmse000569 1 5 DSS . 1 . Reference 500 uM . . . bmse000569 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000569 _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 bmse000569 1 temperature 298 K bmse000569 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000569 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000569 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000569 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000569 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000569 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000569 2 'Data analysis' bmse000569 2 'Peak picking' bmse000569 2 Processing bmse000569 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000569 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000569 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000569 3 'Data analysis' bmse000569 3 'Peak picking' bmse000569 3 Processing bmse000569 3 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 bmse000569 _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 bmse000569 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000569 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000569 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000569 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000569 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000569 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000569 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000569 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000569 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000569 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000569 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000569 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000569 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000569 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000569 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000569 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000569 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000569 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000569 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000569 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000569 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000569 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000569 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000569 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000569 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 bmse000569 _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 C 13 DSS 'methyl protons' ppm 0.00 . indirect 0.251449530 bmse000569 1 H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000569 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 bmse000569 _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' 1 $sample_1 bmse000569 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000569 1 3 '1D 13C' 1 $sample_1 bmse000569 1 4 '1D DEPT90' 1 $sample_1 bmse000569 1 5 '1D DEPT135' 1 $sample_1 bmse000569 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000569 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000569 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000569 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_3 bmse000569 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C2 C 13 78.986 1 C6 bmse000569 1 2 1 1 1 C3 C 13 75.193 4 C7 bmse000569 1 3 1 1 1 C3 C 13 73.484 4 C7 bmse000569 1 4 1 1 1 C3 C 13 72.851 4 C7 bmse000569 1 5 1 1 1 C4 C 13 75.193 4 C8 bmse000569 1 6 1 1 1 C4 C 13 73.484 4 C8 bmse000569 1 7 1 1 1 C4 C 13 72.851 4 C8 bmse000569 1 8 1 1 1 C5 C 13 75.193 4 C9 bmse000569 1 9 1 1 1 C5 C 13 73.484 4 C9 bmse000569 1 10 1 1 1 C5 C 13 72.851 4 C9 bmse000569 1 11 1 1 1 C6 C 13 104.159 1 C10 bmse000569 1 12 1 1 1 C1 C 13 67.918 1 C11 bmse000569 1 13 1 1 1 H14 H 1 4.617 1 H12 bmse000569 1 14 1 1 1 H15 H 1 4.084 4 H13 bmse000569 1 15 1 1 1 H15 H 1 3.746 4 H13 bmse000569 1 16 1 1 1 H15 H 1 3.668 4 H13 bmse000569 1 17 1 1 1 H15 H 1 3.517 4 H13 bmse000569 1 18 1 1 1 H16 H 1 4.084 4 H14 bmse000569 1 19 1 1 1 H16 H 1 3.746 4 H14 bmse000569 1 20 1 1 1 H16 H 1 3.668 4 H14 bmse000569 1 21 1 1 1 H16 H 1 3.517 4 H14 bmse000569 1 22 1 1 1 H17 H 1 4.084 4 H15 bmse000569 1 23 1 1 1 H17 H 1 3.746 4 H15 bmse000569 1 24 1 1 1 H17 H 1 3.668 4 H15 bmse000569 1 25 1 1 1 H17 H 1 3.517 4 H15 bmse000569 1 26 1 1 1 H18 H 1 5.441 1 H16 bmse000569 1 27 1 1 1 H12 H 1 4.084 4 H17 bmse000569 1 28 1 1 1 H12 H 1 3.746 4 H17 bmse000569 1 29 1 1 1 H12 H 1 3.668 4 H17 bmse000569 1 30 1 1 1 H12 H 1 3.517 4 H17 bmse000569 1 31 1 1 1 H13 H 1 4.084 4 H18 bmse000569 1 32 1 1 1 H13 H 1 3.746 4 H18 bmse000569 1 33 1 1 1 H13 H 1 3.668 4 H18 bmse000569 1 34 1 1 1 H13 H 1 3.517 4 H18 bmse000569 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000569 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000569 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000569 1 3 $software_3 bmse000569 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000569 1 2 bmse000569 1 3 bmse000569 1 4 bmse000569 1 5 bmse000569 1 6 bmse000569 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000569 1 2 1 0.5 integration bmse000569 1 3 2 0.5 integration bmse000569 1 4 2 0.5 integration bmse000569 1 5 2 0.5 integration bmse000569 1 6 1 0.5 integration bmse000569 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.441 s bmse000569 1 2 1 4.617 d bmse000569 1 3 1 4.084 d bmse000569 1 4 1 3.746 m bmse000569 1 5 1 3.668 m bmse000569 1 6 1 3.517 m bmse000569 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.441 1 1 1 1 H18 bmse000569 1 2 1 4.617 1 1 1 1 H14 bmse000569 1 3 1 4.084 1 1 1 1 H12 bmse000569 1 3 1 4.084 1 1 1 1 H13 bmse000569 1 3 1 4.084 1 1 1 1 H15 bmse000569 1 3 1 4.084 1 1 1 1 H16 bmse000569 1 3 1 4.084 1 1 1 1 H17 bmse000569 1 4 1 3.746 1 1 1 1 H12 bmse000569 1 4 1 3.746 1 1 1 1 H13 bmse000569 1 4 1 3.746 1 1 1 1 H15 bmse000569 1 4 1 3.746 1 1 1 1 H16 bmse000569 1 4 1 3.746 1 1 1 1 H17 bmse000569 1 5 1 3.668 1 1 1 1 H12 bmse000569 1 5 1 3.668 1 1 1 1 H13 bmse000569 1 5 1 3.668 1 1 1 1 H15 bmse000569 1 5 1 3.668 1 1 1 1 H16 bmse000569 1 5 1 3.668 1 1 1 1 H17 bmse000569 1 6 1 3.517 1 1 1 1 H12 bmse000569 1 6 1 3.517 1 1 1 1 H13 bmse000569 1 6 1 3.517 1 1 1 1 H15 bmse000569 1 6 1 3.517 1 1 1 1 H16 bmse000569 1 6 1 3.517 1 1 1 1 H17 bmse000569 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000569 1 2 bmse000569 1 3 bmse000569 1 4 bmse000569 1 5 bmse000569 1 6 bmse000569 1 7 bmse000569 1 8 bmse000569 1 9 bmse000569 1 10 bmse000569 1 11 bmse000569 1 12 bmse000569 1 13 bmse000569 1 14 bmse000569 1 15 bmse000569 1 16 bmse000569 1 17 bmse000569 1 18 bmse000569 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 10.24 Height bmse000569 1 2 4.54 Height bmse000569 1 3 4.90 Height bmse000569 1 4 13.43 Height bmse000569 1 5 13.20 Height bmse000569 1 6 15.00 Height bmse000569 1 7 14.70 Height bmse000569 1 8 10.93 Height bmse000569 1 9 12.14 Height bmse000569 1 10 11.57 Height bmse000569 1 11 10.08 Height bmse000569 1 12 8.91 Height bmse000569 1 13 9.66 Height bmse000569 1 14 12.21 Height bmse000569 1 15 13.03 Height bmse000569 1 16 9.64 Height bmse000569 1 17 9.68 Height bmse000569 1 18 9.70 Height bmse000569 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 5.4409 bmse000569 1 2 1 4.6227 bmse000569 1 3 1 4.6133 bmse000569 1 4 1 4.0924 bmse000569 1 5 1 4.0910 bmse000569 1 6 1 4.0769 bmse000569 1 7 1 4.0755 bmse000569 1 8 1 3.7598 bmse000569 1 9 1 3.7481 bmse000569 1 10 1 3.7444 bmse000569 1 11 1 3.7327 bmse000569 1 12 1 3.6781 bmse000569 1 13 1 3.6735 bmse000569 1 14 1 3.6702 bmse000569 1 15 1 3.6681 bmse000569 1 16 1 3.5188 bmse000569 1 17 1 3.5178 bmse000569 1 18 1 3.5167 bmse000569 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000569 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _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' 30303.0303030303 bmse000569 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 2 $software_2 bmse000569 2 3 $software_3 bmse000569 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000569 2 2 bmse000569 2 3 bmse000569 2 4 bmse000569 2 5 bmse000569 2 6 bmse000569 2 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 1 104.159 d bmse000569 2 2 1 78.986 . bmse000569 2 3 1 75.193 . bmse000569 2 4 1 73.484 . bmse000569 2 5 1 72.851 . bmse000569 2 6 1 67.918 . bmse000569 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 104.159 1 1 1 1 C6 bmse000569 2 2 1 78.986 1 1 1 1 C2 bmse000569 2 3 1 75.193 1 1 1 1 C3 bmse000569 2 3 1 75.193 1 1 1 1 C4 bmse000569 2 3 1 75.193 1 1 1 1 C5 bmse000569 2 4 1 73.484 1 1 1 1 C3 bmse000569 2 4 1 73.484 1 1 1 1 C4 bmse000569 2 4 1 73.484 1 1 1 1 C5 bmse000569 2 5 1 72.851 1 1 1 1 C3 bmse000569 2 5 1 72.851 1 1 1 1 C4 bmse000569 2 5 1 72.851 1 1 1 1 C5 bmse000569 2 6 1 67.918 1 1 1 1 C1 bmse000569 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000569 2 2 bmse000569 2 3 bmse000569 2 4 bmse000569 2 5 bmse000569 2 6 bmse000569 2 7 bmse000569 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 7.31 Height bmse000569 2 2 7.14 Height bmse000569 2 3 15.00 Height bmse000569 2 4 14.16 Height bmse000569 2 5 14.30 Height bmse000569 2 6 14.61 Height bmse000569 2 7 7.55 Height bmse000569 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 1 104.1698 bmse000569 2 2 1 104.1417 bmse000569 2 3 1 78.9859 bmse000569 2 4 1 75.1930 bmse000569 2 5 1 73.4827 bmse000569 2 6 1 72.8493 bmse000569 2 7 1 67.9195 bmse000569 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000569 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000569 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 2 $software_2 bmse000569 3 3 $software_3 bmse000569 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000569 3 2 bmse000569 3 3 bmse000569 3 4 bmse000569 3 5 bmse000569 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 1 104.159 d bmse000569 3 2 1 78.98 . bmse000569 3 3 1 75.19 . bmse000569 3 4 1 73.484 . bmse000569 3 5 1 72.836 . bmse000569 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 1 104.159 1 1 1 1 C6 bmse000569 3 2 1 78.98 1 1 1 1 C2 bmse000569 3 3 1 75.19 1 1 1 1 C3 bmse000569 3 3 1 75.19 1 1 1 1 C4 bmse000569 3 3 1 75.19 1 1 1 1 C5 bmse000569 3 4 1 73.484 1 1 1 1 C3 bmse000569 3 4 1 73.484 1 1 1 1 C4 bmse000569 3 4 1 73.484 1 1 1 1 C5 bmse000569 3 5 1 72.836 1 1 1 1 C3 bmse000569 3 5 1 72.836 1 1 1 1 C4 bmse000569 3 5 1 72.836 1 1 1 1 C5 bmse000569 3 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 bmse000569 _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 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' 28943.5600578871 bmse000569 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000569 4 3 $software_3 bmse000569 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000569 4 2 bmse000569 4 3 bmse000569 4 4 bmse000569 4 5 bmse000569 4 6 bmse000569 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 104.159 positive d bmse000569 4 2 1 78.98 positive . bmse000569 4 3 1 75.19 positive . bmse000569 4 4 1 73.484 positive . bmse000569 4 5 1 72.836 positive . bmse000569 4 6 1 67.91 positive . bmse000569 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 1 104.159 1 1 1 1 C6 bmse000569 4 2 1 78.98 1 1 1 1 C2 bmse000569 4 3 1 75.19 1 1 1 1 C3 bmse000569 4 3 1 75.19 1 1 1 1 C4 bmse000569 4 3 1 75.19 1 1 1 1 C5 bmse000569 4 4 1 73.484 1 1 1 1 C3 bmse000569 4 4 1 73.484 1 1 1 1 C4 bmse000569 4 4 1 73.484 1 1 1 1 C5 bmse000569 4 5 1 72.836 1 1 1 1 C3 bmse000569 4 5 1 72.836 1 1 1 1 C4 bmse000569 4 5 1 72.836 1 1 1 1 C5 bmse000569 4 6 1 67.91 1 1 1 1 C1 bmse000569 4 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 bmse000569 _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 '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' 6510.41666666667 bmse000569 5 2 C 13 'Full C' 28901.7341040462 bmse000569 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 bmse000569 5 3 $software_3 bmse000569 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000569 5 2 bmse000569 5 3 bmse000569 5 4 bmse000569 5 5 bmse000569 5 6 bmse000569 5 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 5.462 1JCH bmse000569 5 1 2 103.807 1JCH bmse000569 5 2 1 4.636 LR bmse000569 5 2 2 78.634 LR bmse000569 5 3 1 3.685 1JCH bmse000569 5 3 2 74.161 1JCH bmse000569 5 4 1 3.535 1JCH bmse000569 5 4 2 72.48 1JCH bmse000569 5 5 1 4.101 1JCH bmse000569 5 5 2 67.567 1JCH bmse000569 5 6 1 3.761 1JCH bmse000569 5 6 2 67.567 1JCH bmse000569 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.462 1 1 1 1 H18 1 bmse000569 5 1 2 103.807 1 1 1 1 C6 1 bmse000569 5 2 1 4.636 1 1 1 1 H14 1 bmse000569 5 2 2 78.634 1 1 1 1 C2 1 bmse000569 5 3 1 3.685 1 1 1 1 H15 1 bmse000569 5 3 1 3.685 1 1 1 1 H16 1 bmse000569 5 3 1 3.685 1 1 1 1 H17 1 bmse000569 5 3 2 74.161 1 1 1 1 C3 1 bmse000569 5 3 2 74.161 1 1 1 1 C4 1 bmse000569 5 3 2 74.161 1 1 1 1 C5 1 bmse000569 5 4 1 3.535 1 1 1 1 H15 1 bmse000569 5 4 1 3.535 1 1 1 1 H16 1 bmse000569 5 4 1 3.535 1 1 1 1 H17 1 bmse000569 5 4 2 72.48 1 1 1 1 C3 1 bmse000569 5 4 2 72.48 1 1 1 1 C4 1 bmse000569 5 4 2 72.48 1 1 1 1 C5 1 bmse000569 5 5 1 4.101 1 1 1 1 H12 1 bmse000569 5 5 1 4.101 1 1 1 1 H13 1 bmse000569 5 5 2 67.567 1 1 1 1 C1 1 bmse000569 5 6 1 3.761 1 1 1 1 H12 1 bmse000569 5 6 1 3.761 1 1 1 1 H13 1 bmse000569 5 6 2 67.567 1 1 1 1 C1 1 bmse000569 5 stop_ save_