data_bmse000712 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000712 _Entry.Title ; 2_3_dideoxycytidine ; _Entry.Version_type update _Entry.Submission_date 2010-03-26 _Entry.Accession_date 2010-03-26 _Entry.Last_release_date 2012-10-26 _Entry.Original_release_date 2010-03-26 _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/BMSE000712 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre . bmse000712 2 Mark Anderson E. bmse000712 3 John Markley L. bmse000712 4 Ravi Rapolu . bmse000712 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 bmse000712 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000712 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000712 '1H chemical shifts' 16 bmse000712 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 15 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000712 14 2017-10-12 2017-10-12 update BMRB ; Remediated Experiment_file loop if present and standardized mol and png file tags. ; bmse000712 13 2012-10-26 2010-03-26 update BMRB 'Updating assignments with fixed assignment file' bmse000712 12 2012-10-26 2010-03-26 update BMRB 'removed existing assignments, existing spectral peaks' bmse000712 11 2012-10-17 2010-03-26 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000712 10 2012-09-13 2010-03-26 update BMRB 'Added PubChem SID 111677845 to database loop' bmse000712 9 2012-04-06 2010-03-26 update BMRB 'Updating or adding transitions and assignments - again' bmse000712 8 2011-12-14 2010-03-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000712 7 2011-09-09 2010-03-26 update BMRB 'Brought up to date with latest Dictionary' bmse000712 6 2011-04-04 2010-03-26 update BMRB 'Added Provenance tag to chem_comp' bmse000712 5 2011-01-31 2010-03-26 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000712 4 2010-11-16 2010-03-26 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000712 3 2010-10-08 2010-03-26 update BMRB 'Removed empty loops for database compliance' bmse000712 2 2010-08-06 2010-03-26 update Author '1H_13C_HSQC data updated' bmse000712 1 2010-03-26 2010-03-26 original BMRB 'Original spectra from MMC' bmse000712 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000712 _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. bmse000712 1 2 T. Barrett T. . bmse000712 1 3 D. Benson D. A. bmse000712 1 4 S. Bryant S. H. bmse000712 1 5 K. Canese K. . bmse000712 1 6 V. Chetvenin V. . bmse000712 1 7 D. Church D. M. bmse000712 1 8 M. DiCuccio M. . bmse000712 1 9 R. Edgar R. . bmse000712 1 10 S. Federhen S. . bmse000712 1 11 L. Geer L. Y. bmse000712 1 12 W. Helmberg W. . bmse000712 1 13 Y. Kapustin Y. . bmse000712 1 14 D. Kenton D. L. bmse000712 1 15 O. Khovayko O. . bmse000712 1 16 D. Lipman D. J. bmse000712 1 17 T. Madden T. L. bmse000712 1 18 D. Maglott D. R. bmse000712 1 19 J. Ostell J. . bmse000712 1 20 K. Pruitt K. D. bmse000712 1 21 G. Schuler G. D. bmse000712 1 22 L. Schriml L. M. bmse000712 1 23 E. Sequeira E. . bmse000712 1 24 S. Sherry S. T. bmse000712 1 25 K. Sirotkin K. . bmse000712 1 26 A. Souvorov A. . bmse000712 1 27 G. Starchenko G. . bmse000712 1 28 T. Suzek T. O. bmse000712 1 29 R. Tatusov R. . bmse000712 1 30 T. Tatusova T. A. bmse000712 1 31 L. Bagner L. . bmse000712 1 32 E. Yaschenko E. . bmse000712 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000712 _Assembly.ID 1 _Assembly.Name 2,3-dideoxycytidine _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 2,3-dideoxycytidine 1 $entity_1 yes native no no bmse000712 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse000712 _Entity.ID 1 _Entity.Name 2,3-dideoxycytidine _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 bmse000712 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 bmse000712 _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 bmse000712 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 bmse000712 _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' bmse000712 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 bmse000712 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 2,3-dideoxycytidine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000712 _Chem_comp.InChI_code ; InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 ; _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H13 N3 O3' _Chem_comp.Formula_weight 211.21782 _Chem_comp.Formula_mono_iso_wt_nat 211.0956912992 _Chem_comp.Formula_mono_iso_wt_13C 220.1258848394 _Chem_comp.Formula_mono_iso_wt_15N 214.0867959788 _Chem_comp.Formula_mono_iso_wt_13C_15N 223.116989519 _Chem_comp.Image_file_name bmse000712.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000712.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 2',3'-Dideoxycytidine synonym bmse000712 1 ddC synonym bmse000712 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/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 ; INCHI ALATIS 3.003 bmse000712 1 ; InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 ; INCHI na na bmse000712 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 4-amino-1-[(2R,5S)-5-(hydroxymethyl)-2-tetrahydrofuranyl]-2-pyrimidinone PUBCHEM_IUPAC_CAS_NAME bmse000712 1 4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one PUBCHEM_IUPAC_NAME bmse000712 1 4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000712 1 4-azanyl-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000712 1 4-amino-1-[(2R,5S)-5-methyloltetrahydrofuran-2-yl]pyrimidin-2-one PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000712 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1CC(OC1CO)N2C=CC(=NC2=O)N bmse000712 1 isomeric C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N bmse000712 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 O15 O 4.5411 -0.8613 1 bmse000712 1 O13 O 4.4131 -3.5349 2 bmse000712 1 O14 O 2.0000 0.7265 3 bmse000712 1 N12 N 3.7321 0.7265 4 bmse000712 1 N11 N 2.8660 2.2265 5 bmse000712 1 N10 N 3.7321 3.7265 6 bmse000712 1 C8 C 3.7321 -0.2735 7 bmse000712 1 C2 C 2.9230 -0.8613 8 bmse000712 1 C1 C 3.2321 -1.8123 9 bmse000712 1 C6 C 4.2321 -1.8123 10 bmse000712 1 C5 C 4.8198 -2.6214 11 bmse000712 1 C4 C 4.5981 1.2265 12 bmse000712 1 C9 C 2.8660 1.2265 13 bmse000712 1 C3 C 4.5981 2.2265 14 bmse000712 1 C7 C 3.7321 2.7265 15 bmse000712 1 H25 H 4.2845 0.0080 16 bmse000712 1 H18 H 2.6130 -0.3244 17 bmse000712 1 H19 H 2.3566 -1.1135 18 bmse000712 1 H16 H 2.6256 -1.9412 19 bmse000712 1 H17 H 3.2969 -2.4289 20 bmse000712 1 H24 H 4.8444 -1.7154 21 bmse000712 1 H22 H 5.3338 -2.9681 22 bmse000712 1 H23 H 5.2505 -2.1754 23 bmse000712 1 H21 H 5.1350 0.9165 24 bmse000712 1 H20 H 5.1350 2.5365 25 bmse000712 1 H28 H 4.7775 -4.0365 26 bmse000712 1 H26 H 4.2690 4.0365 27 bmse000712 1 H27 H 3.1951 4.0365 28 bmse000712 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C9 BMRB bmse000712 1 C1 C1 ALATIS bmse000712 1 C2 C8 BMRB bmse000712 1 C2 C2 ALATIS bmse000712 1 C3 C14 BMRB bmse000712 1 C3 C3 ALATIS bmse000712 1 C4 C12 BMRB bmse000712 1 C4 C4 ALATIS bmse000712 1 C5 C11 BMRB bmse000712 1 C5 C5 ALATIS bmse000712 1 C6 C10 BMRB bmse000712 1 C6 C6 ALATIS bmse000712 1 C7 C15 BMRB bmse000712 1 C7 C7 ALATIS bmse000712 1 C8 C7 BMRB bmse000712 1 C8 C8 ALATIS bmse000712 1 C9 C13 BMRB bmse000712 1 C9 C9 ALATIS bmse000712 1 H16 H19 BMRB bmse000712 1 H16 H16 ALATIS bmse000712 1 H17 H20 BMRB bmse000712 1 H17 H17 ALATIS bmse000712 1 H18 H17 BMRB bmse000712 1 H18 H18 ALATIS bmse000712 1 H19 H18 BMRB bmse000712 1 H19 H19 ALATIS bmse000712 1 H20 H25 BMRB bmse000712 1 H20 H20 ALATIS bmse000712 1 H21 H24 BMRB bmse000712 1 H21 H21 ALATIS bmse000712 1 H22 H22 BMRB bmse000712 1 H22 H22 ALATIS bmse000712 1 H23 H23 BMRB bmse000712 1 H23 H23 ALATIS bmse000712 1 H24 H21 BMRB bmse000712 1 H24 H24 ALATIS bmse000712 1 H25 H16 BMRB bmse000712 1 H25 H25 ALATIS bmse000712 1 H26 H27 BMRB bmse000712 1 H26 H26 ALATIS bmse000712 1 H27 H28 BMRB bmse000712 1 H27 H27 ALATIS bmse000712 1 H28 H26 BMRB bmse000712 1 H28 H28 ALATIS bmse000712 1 N10 N6 BMRB bmse000712 1 N10 N10 ALATIS bmse000712 1 N11 N5 BMRB bmse000712 1 N11 N11 ALATIS bmse000712 1 N12 N4 BMRB bmse000712 1 N12 N12 ALATIS bmse000712 1 O13 O2 BMRB bmse000712 1 O13 O13 ALATIS bmse000712 1 O14 O3 BMRB bmse000712 1 O14 O14 ALATIS bmse000712 1 O15 O1 BMRB bmse000712 1 O15 O15 ALATIS bmse000712 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 O15 C8 bmse000712 1 2 covalent SING O15 C6 bmse000712 1 3 covalent SING O13 C5 bmse000712 1 4 covalent SING O13 H28 bmse000712 1 5 covalent DOUB O14 C9 bmse000712 1 6 covalent SING C8 N12 bmse000712 1 7 covalent SING N12 C4 bmse000712 1 8 covalent SING N12 C9 bmse000712 1 9 covalent SING N11 C9 bmse000712 1 10 covalent DOUB N11 C7 bmse000712 1 11 covalent SING N10 C7 bmse000712 1 12 covalent SING N10 H26 bmse000712 1 13 covalent SING N10 H27 bmse000712 1 14 covalent SING C8 C2 bmse000712 1 15 covalent SING C8 H25 bmse000712 1 16 covalent SING C2 C1 bmse000712 1 17 covalent SING C2 H18 bmse000712 1 18 covalent SING C2 H19 bmse000712 1 19 covalent SING C1 C6 bmse000712 1 20 covalent SING C1 H16 bmse000712 1 21 covalent SING C1 H17 bmse000712 1 22 covalent SING C6 C5 bmse000712 1 23 covalent SING C6 H24 bmse000712 1 24 covalent SING C5 H22 bmse000712 1 25 covalent SING C5 H23 bmse000712 1 26 covalent DOUB C4 C3 bmse000712 1 27 covalent SING C4 H21 bmse000712 1 28 covalent SING C3 C7 bmse000712 1 29 covalent SING C3 H20 bmse000712 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 yes MDL MFCD00012188 . 2,3-dideoxycytidine 'matching entry' bmse000712 1 yes MMCD cq_04243 . 2,3-dideoxycytidine 'matching entry' bmse000712 1 no PubChem 111677845 sid 2,3-dideoxycytidine 'matching entry' bmse000712 1 no PubChem 24066 cid 2,3-dideoxycytidine 'matching entry' bmse000712 1 no PubChem 24278377 sid 2,3-dideoxycytidine 'matching entry' bmse000712 1 no Sigma-Aldrich D5782_SIGMA . 2,3-dideoxycytidine 'matching entry' bmse000712 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 bmse000712 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000712 _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 2,3-dideoxycytidine 'natural abundance' 1 $entity_1 Solute 100 mM aldrich 2,3-dideoxycytidine n/a bmse000712 1 2 D2O . 1 . Solvent 100 % . . . bmse000712 1 3 'sodium phosphate' . 1 . Buffer 50 mM . . . bmse000712 1 4 'sodium azide' . 1 . Cytocide 500 uM . . . bmse000712 1 5 DSS . 1 . Reference 500 uM . . . bmse000712 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 bmse000712 _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 bmse000712 1 temperature 298 K bmse000712 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000712 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000712 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000712 1 'Data analysis' bmse000712 1 'Peak picking' bmse000712 1 Processing bmse000712 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000712 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000712 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000712 2 'Data analysis' bmse000712 2 'Peak picking' bmse000712 2 Processing bmse000712 2 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 bmse000712 _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 bmse000712 _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 bmse000712 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000712 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000712 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000712 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000712 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000712 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000712 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000712 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' bmse000712 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000712 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000712 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000712 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000712 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000712 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000712 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000712 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000712 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000712 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000712 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000712 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000712 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000712 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000712 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000712 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 bmse000712 _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 carbon' ppm 0.00 internal direct 1.000000000 bmse000712 1 H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000712 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 bmse000712 _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 bmse000712 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000712 1 3 '1D 13C' 1 $sample_1 bmse000712 1 4 '1D DEPT90' 1 $sample_1 bmse000712 1 5 '1D DEPT135' 1 $sample_1 bmse000712 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000712 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000712 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000712 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 bmse000712 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 C8 C 13 89.74 1 C7 bmse000712 1 2 1 1 1 C2 C 13 34.608 1 C8 bmse000712 1 3 1 1 1 C1 C 13 27.451 1 C9 bmse000712 1 4 1 1 1 C6 C 13 84.935 1 C10 bmse000712 1 5 1 1 1 C5 C 13 65.39 1 C11 bmse000712 1 6 1 1 1 C4 C 13 144.306 1 C12 bmse000712 1 7 1 1 1 C9 C 13 160.36 1 C13 bmse000712 1 8 1 1 1 C3 C 13 98.332 1 C14 bmse000712 1 9 1 1 1 C7 C 13 168.858 1 C15 bmse000712 1 10 1 1 1 H25 H 1 6.067 1 H16 bmse000712 1 11 1 1 1 H18 H 1 2.450 4 H17 bmse000712 1 12 1 1 1 H18 H 1 2.069 4 H17 bmse000712 1 13 1 1 1 H19 H 1 2.450 4 H18 bmse000712 1 14 1 1 1 H19 H 1 2.069 4 H18 bmse000712 1 15 1 1 1 H16 H 1 2.069 4 H19 bmse000712 1 16 1 1 1 H16 H 1 1.789 4 H19 bmse000712 1 17 1 1 1 H17 H 1 2.069 4 H20 bmse000712 1 18 1 1 1 H17 H 1 1.789 4 H20 bmse000712 1 19 1 1 1 H24 H 1 4.245 1 H21 bmse000712 1 20 1 1 1 H22 H 1 3.882 2 H22 bmse000712 1 21 1 1 1 H22 H 1 3.738 2 H22 bmse000712 1 22 1 1 1 H23 H 1 3.882 2 H23 bmse000712 1 23 1 1 1 H23 H 1 3.738 2 H23 bmse000712 1 24 1 1 1 H21 H 1 7.893 1 H24 bmse000712 1 25 1 1 1 H20 H 1 6.015 1 H25 bmse000712 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 bmse000712 _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' 6493.50649350649 bmse000712 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 bmse000712 1 2 $software_2 bmse000712 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000712 1 2 bmse000712 1 3 bmse000712 1 4 bmse000712 1 5 bmse000712 1 6 bmse000712 1 7 bmse000712 1 8 bmse000712 1 9 bmse000712 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 bmse000712 1 2 1 0.5 integration bmse000712 1 3 1 0.5 integration bmse000712 1 4 1 0.5 integration bmse000712 1 5 1 0.5 integration bmse000712 1 6 1 0.5 integration bmse000712 1 7 1 0.5 integration bmse000712 1 8 2 0.5 integration bmse000712 1 9 1 0.5 integration bmse000712 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 7.893 d bmse000712 1 2 1 6.067 dd bmse000712 1 3 1 6.015 d bmse000712 1 4 1 4.245 m bmse000712 1 5 1 3.882 dd bmse000712 1 6 1 3.738 dd bmse000712 1 7 1 2.45 m bmse000712 1 8 1 2.069 m bmse000712 1 9 1 1.789 m bmse000712 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 7.893 1 1 1 1 H21 bmse000712 1 2 1 6.067 1 1 1 1 H25 bmse000712 1 3 1 6.015 1 1 1 1 H20 bmse000712 1 4 1 4.245 1 1 1 1 H24 bmse000712 1 5 1 3.882 1 1 1 1 H22 bmse000712 1 5 1 3.882 1 1 1 1 H23 bmse000712 1 6 1 3.738 1 1 1 1 H22 bmse000712 1 6 1 3.738 1 1 1 1 H23 bmse000712 1 7 1 2.45 1 1 1 1 H18 bmse000712 1 7 1 2.45 1 1 1 1 H19 bmse000712 1 8 1 2.069 1 1 1 1 H16 bmse000712 1 8 1 2.069 1 1 1 1 H17 bmse000712 1 8 1 2.069 1 1 1 1 H18 bmse000712 1 8 1 2.069 1 1 1 1 H19 bmse000712 1 9 1 1.789 1 1 1 1 H16 bmse000712 1 9 1 1.789 1 1 1 1 H17 bmse000712 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000712 1 2 bmse000712 1 3 bmse000712 1 4 bmse000712 1 5 bmse000712 1 6 bmse000712 1 7 bmse000712 1 8 bmse000712 1 9 bmse000712 1 10 bmse000712 1 11 bmse000712 1 12 bmse000712 1 13 bmse000712 1 14 bmse000712 1 15 bmse000712 1 16 bmse000712 1 17 bmse000712 1 18 bmse000712 1 19 bmse000712 1 20 bmse000712 1 21 bmse000712 1 22 bmse000712 1 23 bmse000712 1 24 bmse000712 1 25 bmse000712 1 26 bmse000712 1 27 bmse000712 1 28 bmse000712 1 29 bmse000712 1 30 bmse000712 1 31 bmse000712 1 32 bmse000712 1 33 bmse000712 1 34 bmse000712 1 35 bmse000712 1 36 bmse000712 1 37 bmse000712 1 38 bmse000712 1 39 bmse000712 1 40 bmse000712 1 41 bmse000712 1 42 bmse000712 1 43 bmse000712 1 44 bmse000712 1 45 bmse000712 1 46 bmse000712 1 47 bmse000712 1 48 bmse000712 1 49 bmse000712 1 50 bmse000712 1 51 bmse000712 1 52 bmse000712 1 53 bmse000712 1 54 bmse000712 1 55 bmse000712 1 56 bmse000712 1 57 bmse000712 1 58 bmse000712 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 85073752 Height bmse000712 1 2 86459736 Height bmse000712 1 3 33932436 Height bmse000712 1 4 37200560 Height bmse000712 1 5 37165404 Height bmse000712 1 6 33397124 Height bmse000712 1 7 57833116 Height bmse000712 1 8 57564964 Height bmse000712 1 9 8624492 Height bmse000712 1 10 12022670 Height bmse000712 1 11 20266704 Height bmse000712 1 12 28258026 Height bmse000712 1 13 21147548 Height bmse000712 1 14 29028580 Height bmse000712 1 15 21399982 Height bmse000712 1 16 13109572 Height bmse000712 1 17 9804050 Height bmse000712 1 18 39509036 Height bmse000712 1 19 38707788 Height bmse000712 1 20 58220948 Height bmse000712 1 21 55282948 Height bmse000712 1 22 55302040 Height bmse000712 1 23 54184628 Height bmse000712 1 24 40513568 Height bmse000712 1 25 38664316 Height bmse000712 1 26 8527903 Height bmse000712 1 27 17869760 Height bmse000712 1 28 19248800 Height bmse000712 1 29 17923546 Height bmse000712 1 30 18272764 Height bmse000712 1 31 23416774 Height bmse000712 1 32 21125170 Height bmse000712 1 33 16127846 Height bmse000712 1 34 18100058 Height bmse000712 1 35 10703159 Height bmse000712 1 36 10626360 Height bmse000712 1 37 22519152 Height bmse000712 1 38 18665784 Height bmse000712 1 39 34761216 Height bmse000712 1 40 38414876 Height bmse000712 1 41 33185030 Height bmse000712 1 42 47581984 Height bmse000712 1 43 34232852 Height bmse000712 1 44 47410556 Height bmse000712 1 45 30093604 Height bmse000712 1 46 23955762 Height bmse000712 1 47 15634834 Height bmse000712 1 48 11179142 Height bmse000712 1 49 9816830 Height bmse000712 1 50 22271636 Height bmse000712 1 51 19833080 Height bmse000712 1 52 15220983 Height bmse000712 1 53 23330442 Height bmse000712 1 54 23264808 Height bmse000712 1 55 25472634 Height bmse000712 1 56 13443254 Height bmse000712 1 57 19864174 Height bmse000712 1 58 8105435 Height bmse000712 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 7.900 bmse000712 1 2 1 7.885 bmse000712 1 3 1 6.075 bmse000712 1 4 1 6.070 bmse000712 1 5 1 6.062 bmse000712 1 6 1 6.055 bmse000712 1 7 1 6.022 bmse000712 1 8 1 6.008 bmse000712 1 9 1 4.269 bmse000712 1 10 1 4.262 bmse000712 1 11 1 4.257 bmse000712 1 12 1 4.250 bmse000712 1 13 1 4.245 bmse000712 1 14 1 4.239 bmse000712 1 15 1 4.232 bmse000712 1 16 1 4.227 bmse000712 1 17 1 4.221 bmse000712 1 18 1 3.895 bmse000712 1 19 1 3.889 bmse000712 1 20 1 3.871 bmse000712 1 21 1 3.865 bmse000712 1 22 1 3.757 bmse000712 1 23 1 3.746 bmse000712 1 24 1 3.732 bmse000712 1 25 1 3.721 bmse000712 1 26 1 2.490 bmse000712 1 27 1 2.475 bmse000712 1 28 1 2.461 bmse000712 1 29 1 2.456 bmse000712 1 30 1 2.454 bmse000712 1 31 1 2.448 bmse000712 1 32 1 2.442 bmse000712 1 33 1 2.433 bmse000712 1 34 1 2.427 bmse000712 1 35 1 2.411 bmse000712 1 36 1 2.107 bmse000712 1 37 1 2.101 bmse000712 1 38 1 2.094 bmse000712 1 39 1 2.084 bmse000712 1 40 1 2.078 bmse000712 1 41 1 2.074 bmse000712 1 42 1 2.067 bmse000712 1 43 1 2.063 bmse000712 1 44 1 2.056 bmse000712 1 45 1 2.050 bmse000712 1 46 1 2.042 bmse000712 1 47 1 2.030 bmse000712 1 48 1 2.024 bmse000712 1 49 1 1.829 bmse000712 1 50 1 1.811 bmse000712 1 51 1 1.807 bmse000712 1 52 1 1.803 bmse000712 1 53 1 1.791 bmse000712 1 54 1 1.790 bmse000712 1 55 1 1.785 bmse000712 1 56 1 1.772 bmse000712 1 57 1 1.766 bmse000712 1 58 1 1.746 bmse000712 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 bmse000712 _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' 29761.9047619048 bmse000712 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 bmse000712 2 2 $software_2 bmse000712 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000712 2 2 bmse000712 2 3 bmse000712 2 4 bmse000712 2 5 bmse000712 2 6 bmse000712 2 7 bmse000712 2 8 bmse000712 2 9 bmse000712 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 168.858 bmse000712 2 2 1 160.36 bmse000712 2 3 1 144.306 bmse000712 2 4 1 98.332 bmse000712 2 5 1 89.74 bmse000712 2 6 1 84.935 bmse000712 2 7 1 65.39 bmse000712 2 8 1 34.608 bmse000712 2 9 1 27.451 bmse000712 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 1 168.858 1 1 1 1 C7 bmse000712 2 2 1 160.36 1 1 1 1 C9 bmse000712 2 3 1 144.306 1 1 1 1 C4 bmse000712 2 4 1 98.332 1 1 1 1 C3 bmse000712 2 5 1 89.74 1 1 1 1 C8 bmse000712 2 6 1 84.935 1 1 1 1 C6 bmse000712 2 7 1 65.39 1 1 1 1 C5 bmse000712 2 8 1 34.608 1 1 1 1 C2 bmse000712 2 9 1 27.451 1 1 1 1 C1 bmse000712 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000712 2 2 bmse000712 2 3 bmse000712 2 4 bmse000712 2 5 bmse000712 2 6 bmse000712 2 7 bmse000712 2 8 bmse000712 2 9 bmse000712 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 139773648 Height bmse000712 2 2 133582784 Height bmse000712 2 3 328258144 Height bmse000712 2 4 291132768 Height bmse000712 2 5 416421856 Height bmse000712 2 6 240291088 Height bmse000712 2 7 394400256 Height bmse000712 2 8 317154944 Height bmse000712 2 9 388076992 Height bmse000712 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 1 168.878 bmse000712 2 2 1 160.380 bmse000712 2 3 1 144.316 bmse000712 2 4 1 98.335 bmse000712 2 5 1 89.758 bmse000712 2 6 1 84.932 bmse000712 2 7 1 65.402 bmse000712 2 8 1 34.607 bmse000712 2 9 1 27.460 bmse000712 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 bmse000712 _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' 29761.9047619048 bmse000712 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 bmse000712 3 2 $software_2 bmse000712 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000712 3 2 bmse000712 3 3 bmse000712 3 4 bmse000712 3 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 1 144.307 bmse000712 3 2 1 98.335 bmse000712 3 3 1 89.744 bmse000712 3 4 1 84.939 bmse000712 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 1 144.307 1 1 1 1 C4 bmse000712 3 2 1 98.335 1 1 1 1 C3 bmse000712 3 3 1 89.744 1 1 1 1 C8 bmse000712 3 4 1 84.939 1 1 1 1 C6 bmse000712 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 bmse000712 _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' 29761.9047619048 bmse000712 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 bmse000712 4 2 $software_2 bmse000712 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000712 4 2 bmse000712 4 3 bmse000712 4 4 bmse000712 4 5 bmse000712 4 6 bmse000712 4 7 bmse000712 4 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 1 144.308 positive bmse000712 4 2 1 98.335 positive bmse000712 4 3 1 89.744 positive bmse000712 4 4 1 84.939 positive bmse000712 4 5 1 65.392 negative bmse000712 4 6 1 34.613 negative bmse000712 4 7 1 27.453 negative bmse000712 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 1 144.308 1 1 1 1 C4 bmse000712 4 2 1 98.335 1 1 1 1 C3 bmse000712 4 3 1 89.744 1 1 1 1 C8 bmse000712 4 4 1 84.939 1 1 1 1 C6 bmse000712 4 5 1 65.392 1 1 1 1 C5 bmse000712 4 6 1 34.613 1 1 1 1 C2 bmse000712 4 7 1 27.453 1 1 1 1 C1 bmse000712 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 bmse000712 _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' 6493.50649350649 bmse000712 5 2 C 13 'Full C' 18854.049891114 bmse000712 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 bmse000712 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000712 5 2 bmse000712 5 3 bmse000712 5 4 bmse000712 5 5 bmse000712 5 6 bmse000712 5 7 bmse000712 5 8 bmse000712 5 9 bmse000712 5 10 bmse000712 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 7.889 bmse000712 5 1 2 144.258 bmse000712 5 2 1 6.017 bmse000712 5 2 2 98.275 bmse000712 5 3 1 6.068 bmse000712 5 3 2 89.687 bmse000712 5 4 1 4.245 bmse000712 5 4 2 84.903 bmse000712 5 5 1 3.875 bmse000712 5 5 2 65.345 bmse000712 5 6 1 3.745 bmse000712 5 6 2 65.324 bmse000712 5 7 1 2.452 bmse000712 5 7 2 34.583 bmse000712 5 8 1 2.081 bmse000712 5 8 2 34.583 bmse000712 5 9 1 2.06 bmse000712 5 9 2 27.433 bmse000712 5 10 1 1.793 bmse000712 5 10 2 27.433 bmse000712 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 7.889 1 1 1 1 H21 'Long range coupling with peak(s)toc14' bmse000712 5 1 2 144.258 1 1 1 1 C4 'Long range coupling with peak(s)toc14' bmse000712 5 2 1 6.017 1 1 1 1 H20 . bmse000712 5 2 2 98.275 1 1 1 1 C3 . bmse000712 5 3 1 6.068 1 1 1 1 H25 'Long range coupling with peak(s)toc8' bmse000712 5 3 2 89.687 1 1 1 1 C8 'Long range coupling with peak(s)toc8' bmse000712 5 4 1 4.245 1 1 1 1 H24 . bmse000712 5 4 2 84.903 1 1 1 1 C6 . bmse000712 5 5 1 3.875 1 1 1 1 H22 . bmse000712 5 5 1 3.875 1 1 1 1 H23 . bmse000712 5 5 2 65.345 1 1 1 1 C5 . bmse000712 5 6 1 3.745 1 1 1 1 H22 . bmse000712 5 6 1 3.745 1 1 1 1 H23 . bmse000712 5 6 2 65.324 1 1 1 1 C5 . bmse000712 5 7 1 2.452 1 1 1 1 H18 'Long range coupling with peak(s)toc9' bmse000712 5 7 1 2.452 1 1 1 1 H19 'Long range coupling with peak(s)toc9' bmse000712 5 7 2 34.583 1 1 1 1 C2 'Long range coupling with peak(s)toc9' bmse000712 5 8 1 2.081 1 1 1 1 H18 . bmse000712 5 8 1 2.081 1 1 1 1 H19 . bmse000712 5 8 2 34.583 1 1 1 1 C2 . bmse000712 5 9 1 2.06 1 1 1 1 H16 . bmse000712 5 9 1 2.06 1 1 1 1 H17 . bmse000712 5 9 2 27.433 1 1 1 1 C1 . bmse000712 5 10 1 1.793 1 1 1 1 H16 . bmse000712 5 10 1 1.793 1 1 1 1 H17 . bmse000712 5 10 2 27.433 1 1 1 1 C1 . bmse000712 5 stop_ save_