data_bmse000127 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000127 _Entry.Title xanthine _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/BMSE000127 _Entry.BMRB_internal_directory_name xanthine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000127 2 Ian Lewis ? bmse000127 3 Francisca Jofre ? bmse000127 4 Catherine Bougault ? bmse000127 5 Mark Anderson E. bmse000127 6 John Markley L. bmse000127 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 bmse000127 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000127 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 5 bmse000127 '1H chemical shifts' 1 bmse000127 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 . . 2006-04-15 2006-02-23 original BMRB 'Original spectra from MMC' bmse000127 2 . . 2007-02-13 2006-02-23 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000127 3 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000127 4 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000127 5 . . 2007-10-25 2006-02-23 update Author 'Transitions and assignments provided by Francisca Jofre' bmse000127 6 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000127 7 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000127 8 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000127 9 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000127 10 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000127 11 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000127 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000127 13 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000127 14 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000127 15 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000127 16 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000127 17 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000127 18 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from xanthine for database consistency' bmse000127 19 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000127 20 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164959 to database loop' bmse000127 21 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000127 22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000127 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000127 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000127 _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. bmse000127 1 2 T. Barrett T. ? bmse000127 1 3 D. Benson D. A. bmse000127 1 4 S. Bryant S. H. bmse000127 1 5 K. Canese K. ? bmse000127 1 6 V. Chetvenin V. ? bmse000127 1 7 D. Church D. M. bmse000127 1 8 M. DiCuccio M. ? bmse000127 1 9 R. Edgar R. ? bmse000127 1 10 S. Federhen S. ? bmse000127 1 11 L. Geer L. Y. bmse000127 1 12 W. Helmberg W. ? bmse000127 1 13 Y. Kapustin Y. ? bmse000127 1 14 D. Kenton D. L. bmse000127 1 15 O. Khovayko O. ? bmse000127 1 16 D. Lipman D. J. bmse000127 1 17 T. Madden T. L. bmse000127 1 18 D. Maglott D. R. bmse000127 1 19 J. Ostell J. ? bmse000127 1 20 K. Pruitt K. D. bmse000127 1 21 G. Schuler G. D. bmse000127 1 22 L. Schriml L. M. bmse000127 1 23 E. Sequeira E. ? bmse000127 1 24 S. Sherry S. T. bmse000127 1 25 K. Sirotkin K. ? bmse000127 1 26 A. Souvorov A. ? bmse000127 1 27 G. Starchenko G. ? bmse000127 1 28 T. Suzek T. O. bmse000127 1 29 R. Tatusov R. ? bmse000127 1 30 T. Tatusova T. A. bmse000127 1 31 L. Bagner L. ? bmse000127 1 32 E. Yaschenko E. ? bmse000127 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000127 _Assembly.ID 1 _Assembly.Name Xanthine _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 xanthine 1 $xanthine yes native no no bmse000127 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_xanthine _Entity.Sf_category entity _Entity.Sf_framecode xanthine _Entity.Entry_ID bmse000127 _Entity.ID 1 _Entity.Name xanthine _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 bmse000127 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 bmse000127 _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 $xanthine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000127 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 bmse000127 _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 $xanthine 'chemical synthesis' bmse000127 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 bmse000127 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Xanthine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C5 H4 N4 O2' _Chem_comp.Formula_weight 152.1108600000 _Chem_comp.Formula_mono_iso_wt_nat 152.033425393 _Chem_comp.Formula_mono_iso_wt_13C 157.050199582 _Chem_comp.Formula_mono_iso_wt_15N 156.021564966 _Chem_comp.Formula_mono_iso_wt_13C_15N 161.0383391552 _Chem_comp.Image_file_name bmse000127.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000127.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 Purine-2(3H),6(1H)-dione synonym bmse000127 1 1H-Purine-2,6-diol synonym bmse000127 1 Pseudoxanthine synonym bmse000127 1 'Xanthine (VAN) (8CI)' synonym bmse000127 1 3,7-Dihydro-1H-purine-2,6-dione synonym bmse000127 1 Purine-2,6-(1H,3H)-dione synonym bmse000127 1 'Xanthic oxide' synonym bmse000127 1 Isoxanthine synonym bmse000127 1 9H-Purine-2,6-(1H,3H)-dione synonym bmse000127 1 '1H-Purine-2,6-dione, 3,7-dihydro-' synonym bmse000127 1 Xanthine synonym bmse000127 1 2,6-Dioxopurine synonym bmse000127 1 Xanthin synonym bmse000127 1 9H-Purine-2,6-diol synonym bmse000127 1 2,6(1,3)-Purinedion synonym bmse000127 1 2,6-Dioxo-1,2,3,6-tetrahydropurine synonym bmse000127 1 XANTHINE synonym bmse000127 1 Purine-2,6-diol synonym bmse000127 1 XAN synonym bmse000127 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/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) INCHI na na bmse000127 1 InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) INCHI ALATIS 3.003 bmse000127 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 3,7-dihydropurine-2,6-dione IUPAC bmse000127 1 3,7-dihydropurine-2,6-quinone IUPAC_TRADITIONAL bmse000127 1 3,7-dihydropurine-2,6-dione IUPAC_CAS bmse000127 1 3,7-dihydropurine-2,6-dione IUPAC_OPENEYE bmse000127 1 3,7-dihydropurine-2,6-dione IUPAC_SYSTEMATIC bmse000127 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=NC2=C(N1)C(=O)NC(=O)N2 bmse000127 1 canonical C1=NC2=C(N1)C(=O)NC(=O)N2 bmse000127 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 C1 C 6.1279 -0.1900 1 bmse000127 1 C2 C 4.5981 0.3100 2 bmse000127 1 C3 C 4.5981 -0.6900 3 bmse000127 1 C4 C 3.7321 0.8100 4 bmse000127 1 C5 C 2.8660 -0.6900 5 bmse000127 1 N6 N 5.5443 0.6147 6 bmse000127 1 N8 N 3.7321 -1.1900 7 bmse000127 1 N9 N 2.8660 0.3100 8 bmse000127 1 N7 N 5.5443 -0.9947 9 bmse000127 1 O10 O 3.7321 1.8100 10 bmse000127 1 O11 O 2.0000 -1.1900 11 bmse000127 1 H12 H 6.7479 -0.1900 12 bmse000127 1 H13 H 5.7369 1.2041 13 bmse000127 1 H14 H 3.7321 -1.8100 14 bmse000127 1 H15 H 2.3291 0.6200 15 bmse000127 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000127 1 C2 C2 BMRB bmse000127 1 C3 C3 BMRB bmse000127 1 C4 C4 BMRB bmse000127 1 C5 C5 BMRB bmse000127 1 N6 N6 BMRB bmse000127 1 N8 N7 BMRB bmse000127 1 N9 N8 BMRB bmse000127 1 N7 N9 BMRB bmse000127 1 O10 O10 BMRB bmse000127 1 O11 O11 BMRB bmse000127 1 H12 H12 BMRB bmse000127 1 H13 H13 BMRB bmse000127 1 H14 H14 BMRB bmse000127 1 H15 H15 BMRB bmse000127 1 C1 C1 ALATIS bmse000127 1 C2 C2 ALATIS bmse000127 1 C3 C3 ALATIS bmse000127 1 C4 C4 ALATIS bmse000127 1 C5 C5 ALATIS bmse000127 1 N6 N6 ALATIS bmse000127 1 N8 N8 ALATIS bmse000127 1 N9 N9 ALATIS bmse000127 1 N7 N7 ALATIS bmse000127 1 O10 O10 ALATIS bmse000127 1 O11 O11 ALATIS bmse000127 1 H12 H12 ALATIS bmse000127 1 H13 H13 ALATIS bmse000127 1 H14 H14 ALATIS bmse000127 1 H15 H15 ALATIS bmse000127 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 C1 N6 bmse000127 1 2 covalent DOUB C1 N7 bmse000127 1 3 covalent SING C1 H12 bmse000127 1 4 covalent DOUB C2 C3 bmse000127 1 5 covalent SING C2 C4 bmse000127 1 6 covalent SING C2 N6 bmse000127 1 7 covalent SING C3 N8 bmse000127 1 8 covalent SING C3 N7 bmse000127 1 9 covalent SING C4 N9 bmse000127 1 10 covalent DOUB C4 O10 bmse000127 1 11 covalent SING C5 N8 bmse000127 1 12 covalent SING C5 N9 bmse000127 1 13 covalent DOUB C5 O11 bmse000127 1 14 covalent SING N6 H13 bmse000127 1 15 covalent SING N8 H14 bmse000127 1 16 covalent SING N9 H15 bmse000127 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 85164959 sid Xanthine 'matching entry' bmse000127 1 no PubChem 149179 sid Xanthine 'matching entry' bmse000127 1 no PubChem 1188 cid Xanthine 'matching entry' bmse000127 1 no PubChem 3675 sid Xanthine 'matching entry' bmse000127 1 no KEGG C00385 'compound ID' Xanthine 'matching entry' bmse000127 1 no 'CAS Registry' 16819-86-6 'registry number' Xanthine 'matching entry' bmse000127 1 no 'CAS Registry' 28522-58-9 'registry number' Xanthine 'matching entry' bmse000127 1 no 'CAS Registry' 33669-67-9 'registry number' Xanthine 'matching entry' bmse000127 1 no 'CAS Registry' 42911-15-9 'registry number' Xanthine 'matching entry' bmse000127 1 no 'CAS Registry' 6050-36-8 'registry number' Xanthine 'matching entry' bmse000127 1 no 'CAS Registry' 6053-41-4 'registry number' Xanthine 'matching entry' bmse000127 1 no 'CAS Registry' 69-89-6 'registry number' Xanthine 'matching entry' bmse000127 1 no CHEBI 17712 ? Xanthine 'matching entry' bmse000127 1 no EINECS 200-718-6 ? Xanthine 'matching entry' bmse000127 1 no CCRIS 994 ? Xanthine 'matching entry' bmse000127 1 no NSC 14664 ? Xanthine 'matching entry' bmse000127 1 no PDB XAN 'Chemical Component' Xanthine 'matching entry' bmse000127 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 bmse000127 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000127 _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 Xanthine 'natural abundance' 1 $xanthine Solute Saturated 1 Sigma xanthine x0626 bmse000127 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000127 1 3 DSS ? 1 ? Reference 500 uM ? ? ? bmse000127 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 bmse000127 _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 10.5 pH bmse000127 1 temperature 298 K bmse000127 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000127 _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' bmse000127 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000127 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000127 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000127 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000127 2 Processing bmse000127 2 'Data analysis' bmse000127 2 'Peak picking' bmse000127 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000127 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000127 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000127 3 'Peak picking' bmse000127 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000127 _Software.ID 4 _Software.Name Mestrec loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Mestrelab Research' bmse000127 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000127 4 processing bmse000127 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID bmse000127 _Software.ID 5 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000127 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000127 5 'Peak picking' bmse000127 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000127 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000127 _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_400 bmse000127 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000127 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000127 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000127 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000127 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000127 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/set01/ 'NMR experiment directory' bmse000127 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000127 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000127 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000127 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000127 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000127 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000127 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000127 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000127 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000127 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000127 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000127 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000127 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000127 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000127 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000127 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000127 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 bmse000127 _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 bmse000127 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000127 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 bmse000127 _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 bmse000127 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000127 1 3 '1D 13C' 1 $sample_1 bmse000127 1 4 '1D DEPT90' 1 $sample_1 bmse000127 1 5 '1D DEPT135' 1 $sample_1 bmse000127 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000127 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_4 bmse000127 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.Val_err _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 C1 C 13 142.734 0.005 1 C1 bmse000127 1 2 1 1 1 C2 C 13 116.264 0.005 1 C2 bmse000127 1 3 1 1 1 C3 C 13 158.024 0.005 1 C3 bmse000127 1 4 1 1 1 C4 C 13 163.34 0.005 4 C4 bmse000127 1 5 1 1 1 C5 C 13 161.996 0.005 4 C5 bmse000127 1 6 1 1 1 H12 H 1 7.716 0.001 1 H12 bmse000127 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 bmse000127 _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' 4807.69230769231 bmse000127 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_2 bmse000127 1 2 $software_5 bmse000127 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000127 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 7.716 s bmse000127 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_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 7.716 1 1 1 H12 bmse000127 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000127 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 2.408 Height bmse000127 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 7.716 bmse000127 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 bmse000127 _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' 25062.656641604 bmse000127 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_2 bmse000127 2 2 $software_5 bmse000127 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000127 2 2 bmse000127 2 3 bmse000127 2 4 bmse000127 2 5 bmse000127 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 1 163.33 s bmse000127 2 2 1 161.996 ? bmse000127 2 3 1 158.013 ? bmse000127 2 4 1 142.721 ? bmse000127 2 5 1 116.251 ? bmse000127 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_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 1 163.33 1 1 1 C3 bmse000127 2 1 1 163.33 1 1 1 C4 bmse000127 2 1 1 163.33 1 1 1 C5 bmse000127 2 2 1 161.996 1 1 1 C3 bmse000127 2 2 1 161.996 1 1 1 C4 bmse000127 2 2 1 161.996 1 1 1 C5 bmse000127 2 3 1 158.013 1 1 1 C3 bmse000127 2 3 1 158.013 1 1 1 C4 bmse000127 2 3 1 158.013 1 1 1 C5 bmse000127 2 4 1 142.721 1 1 1 C1 bmse000127 2 5 1 116.251 1 1 1 C2 bmse000127 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000127 2 2 bmse000127 2 3 bmse000127 2 4 bmse000127 2 5 bmse000127 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 14.462 Height bmse000127 2 2 9.290 Height bmse000127 2 3 11.883 Height bmse000127 2 4 99.710 Height bmse000127 2 5 9.073 Height bmse000127 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 1 163.345 bmse000127 2 2 1 162.003 bmse000127 2 3 1 158.020 bmse000127 2 4 1 142.736 bmse000127 2 5 1 116.257 bmse000127 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 bmse000127 _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' 17123.2876712329 bmse000127 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 bmse000127 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000127 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 1 143.071 s bmse000127 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_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 1 143.071 1 1 1 C1 bmse000127 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 bmse000127 _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' 17123.2876712329 bmse000127 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 bmse000127 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000127 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 1 142.751 positive s bmse000127 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_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 1 142.751 1 1 1 C1 bmse000127 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000127 _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' 4807.69230769231 bmse000127 5 2 C 13 'Full C' 2877.69784172662 bmse000127 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 bmse000127 5 3 $software_3 bmse000127 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000127 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 7.724 bmse000127 5 1 2 142.993 bmse000127 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_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 7.724 1 1 1 H12 bmse000127 5 1 2 142.993 1 1 1 C1 bmse000127 5 stop_ save_