data_bmse000978 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000978 _Entry.Title inosine _Entry.Version_type update _Entry.Submission_date 2012-04-25 _Entry.Accession_date 2012-07-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-07-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000978 _Entry.BMRB_internal_directory_name inosine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000978 2 Mark Anderson M. E. bmse000978 3 John Markley J. L. bmse000978 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000978 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000978 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000978 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000978 '1H chemical shifts' 10 bmse000978 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 . . 2012-07-27 2012-04-25 original BMRB 'Original spectra from BMRB' bmse000978 2 . . 2012-09-13 2012-04-25 update BMRB 'Added PubChem SID 144080979 to database loop' bmse000978 3 . . 2012-10-12 2012-04-25 update BMRB 'Set assigned_chemical_shifts with data from bmse000098' bmse000978 4 . . 2012-10-17 2012-04-25 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000978 5 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000978 6 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000978 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000978 _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. bmse000978 1 2 T. Barrett T. ? bmse000978 1 3 D. Benson D. A. bmse000978 1 4 S. Bryant S. H. bmse000978 1 5 K. Canese K. ? bmse000978 1 6 V. Chetvenin V. ? bmse000978 1 7 D. Church D. M. bmse000978 1 8 M. DiCuccio M. ? bmse000978 1 9 R. Edgar R. ? bmse000978 1 10 S. Federhen S. ? bmse000978 1 11 L. Geer L. Y. bmse000978 1 12 W. Helmberg W. ? bmse000978 1 13 Y. Kapustin Y. ? bmse000978 1 14 D. Kenton D. L. bmse000978 1 15 O. Khovayko O. ? bmse000978 1 16 D. Lipman D. J. bmse000978 1 17 T. Madden T. L. bmse000978 1 18 D. Maglott D. R. bmse000978 1 19 J. Ostell J. ? bmse000978 1 20 K. Pruitt K. D. bmse000978 1 21 G. Schuler G. D. bmse000978 1 22 L. Schriml L. M. bmse000978 1 23 E. Sequeira E. ? bmse000978 1 24 S. Sherry S. T. bmse000978 1 25 K. Sirotkin K. ? bmse000978 1 26 A. Souvorov A. ? bmse000978 1 27 G. Starchenko G. ? bmse000978 1 28 T. Suzek T. O. bmse000978 1 29 R. Tatusov R. ? bmse000978 1 30 T. Tatusova T. A. bmse000978 1 31 L. Bagner L. ? bmse000978 1 32 E. Yaschenko E. ? bmse000978 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000978 _Assembly.ID 1 _Assembly.Name Inosine _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 inosine 1 $inosine yes native no no bmse000978 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_inosine _Entity.Sf_category entity _Entity.Sf_framecode inosine _Entity.Entry_ID bmse000978 _Entity.ID 1 _Entity.Name inosine _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 bmse000978 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 bmse000978 _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 $inosine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000978 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 bmse000978 _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 $inosine 'chemical synthesis' bmse000978 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 bmse000978 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Inosine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000098 _Chem_comp.InChI_code InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H12 N4 O5' _Chem_comp.Formula_weight 268.22608 _Chem_comp.Formula_mono_iso_wt_nat 268.0807695165 _Chem_comp.Formula_mono_iso_wt_13C 278.1143178945 _Chem_comp.Formula_mono_iso_wt_15N 272.0689090893 _Chem_comp.Formula_mono_iso_wt_13C_15N 282.1024574673 _Chem_comp.Image_file_name bmse000978.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000978.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 Pantholic-L synonym bmse000978 1 Inosine synonym bmse000978 1 Panholic-L synonym bmse000978 1 9-beta-D-Ribofuranosylhypoxanthine synonym bmse000978 1 'Inosina [INN-Spanish]' synonym bmse000978 1 'beta-D-Ribofuranoside, hypoxanthine-9' synonym bmse000978 1 'Hypoxanthine, 9-beta-D-ribofuranosyl-' synonym bmse000978 1 'Hypoxanthine riboside' synonym bmse000978 1 'INO 495' synonym bmse000978 1 INOSINE synonym bmse000978 1 Oxiamin synonym bmse000978 1 'Inosinum [INN-Latin]' synonym bmse000978 1 Ribonosine synonym bmse000978 1 Atorel synonym bmse000978 1 Trophicardyl synonym bmse000978 1 'Hypoxanthine ribonucleoside' synonym bmse000978 1 'Hypoxanthine D-riboside' synonym bmse000978 1 beta-Inosine synonym bmse000978 1 Selfer synonym bmse000978 1 Hypoxanthosine synonym bmse000978 1 HXR synonym bmse000978 1 'Hypoxanthine nucleoside' synonym bmse000978 1 INO synonym bmse000978 1 'Inosine [INN:JAN]' synonym bmse000978 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/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 ; INCHI na na bmse000978 1 InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHI ALATIS 3.003 bmse000978 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 inosine PUBCHEM_IUPAC_NAME bmse000978 1 inosine PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000978 1 inosine PUBCHEM_IUPAC_OPENEYE_NAME bmse000978 1 inosine PUBCHEM_IUPAC_CAS_NAME bmse000978 1 inosine PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000978 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O bmse000978 1 isotoopic C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O bmse000978 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O15 O 5.3548 3.2384 1 bmse000978 1 O17 O 6.7485 -0.3550 2 bmse000978 1 O16 O 6.7523 1.8206 3 bmse000978 1 O19 O 4.4025 0.7369 4 bmse000978 1 O18 O 2.8660 -3.8284 5 bmse000978 1 N14 N 4.6783 -1.0237 6 bmse000978 1 N11 N 2.8660 -0.8284 7 bmse000978 1 N12 N 2.0000 -2.3284 8 bmse000978 1 N13 N 4.6783 -2.6332 9 bmse000978 1 C1 C 4.6844 2.4965 10 bmse000978 1 C10 C 4.9889 -0.0732 11 bmse000978 1 C4 C 4.9917 1.5449 12 bmse000978 1 C7 C 5.9405 0.2342 13 bmse000978 1 C6 C 5.9423 1.2342 14 bmse000978 1 C8 C 3.7321 -1.3284 15 bmse000978 1 C9 C 2.8660 -2.8284 16 bmse000978 1 C5 C 3.7321 -2.3284 17 bmse000978 1 C2 C 2.0000 -1.3284 18 bmse000978 1 C3 C 5.2619 -1.8284 19 bmse000978 1 H29 H 5.1642 3.8284 20 bmse000978 1 H31 H 7.3154 -0.1038 21 bmse000978 1 H30 H 7.3182 1.5674 22 bmse000978 1 H28 H 2.8660 -0.2084 23 bmse000978 1 H20 H 4.3035 2.9857 24 bmse000978 1 H21 H 4.1364 2.2063 25 bmse000978 1 H27 H 5.4266 -0.5123 26 bmse000978 1 H24 H 4.3795 1.6429 27 bmse000978 1 H26 H 6.4934 0.5147 28 bmse000978 1 H25 H 5.8463 1.8467 29 bmse000978 1 H22 H 1.4631 -1.0184 30 bmse000978 1 H23 H 5.8819 -1.8284 31 bmse000978 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O15 O1 BMRB bmse000978 1 O17 O2 BMRB bmse000978 1 O16 O3 BMRB bmse000978 1 O19 O4 BMRB bmse000978 1 O18 O5 BMRB bmse000978 1 N14 N6 BMRB bmse000978 1 N11 N7 BMRB bmse000978 1 N12 N8 BMRB bmse000978 1 N13 N9 BMRB bmse000978 1 C1 C10 BMRB bmse000978 1 C10 C11 BMRB bmse000978 1 C4 C12 BMRB bmse000978 1 C7 C13 BMRB bmse000978 1 C6 C14 BMRB bmse000978 1 C8 C15 BMRB bmse000978 1 C9 C16 BMRB bmse000978 1 C5 C17 BMRB bmse000978 1 C2 C18 BMRB bmse000978 1 C3 C19 BMRB bmse000978 1 H29 H20 BMRB bmse000978 1 H31 H21 BMRB bmse000978 1 H30 H22 BMRB bmse000978 1 H28 H23 BMRB bmse000978 1 H20 H24 BMRB bmse000978 1 H21 H25 BMRB bmse000978 1 H27 H26 BMRB bmse000978 1 H24 H27 BMRB bmse000978 1 H26 H28 BMRB bmse000978 1 H25 H29 BMRB bmse000978 1 H22 H30 BMRB bmse000978 1 H23 H31 BMRB bmse000978 1 O15 O15 ALATIS bmse000978 1 O17 O17 ALATIS bmse000978 1 O16 O16 ALATIS bmse000978 1 O19 O19 ALATIS bmse000978 1 O18 O18 ALATIS bmse000978 1 N14 N14 ALATIS bmse000978 1 N11 N11 ALATIS bmse000978 1 N12 N12 ALATIS bmse000978 1 N13 N13 ALATIS bmse000978 1 C1 C1 ALATIS bmse000978 1 C10 C10 ALATIS bmse000978 1 C4 C4 ALATIS bmse000978 1 C7 C7 ALATIS bmse000978 1 C6 C6 ALATIS bmse000978 1 C8 C8 ALATIS bmse000978 1 C9 C9 ALATIS bmse000978 1 C5 C5 ALATIS bmse000978 1 C2 C2 ALATIS bmse000978 1 C3 C3 ALATIS bmse000978 1 H29 H29 ALATIS bmse000978 1 H31 H31 ALATIS bmse000978 1 H30 H30 ALATIS bmse000978 1 H28 H28 ALATIS bmse000978 1 H20 H20 ALATIS bmse000978 1 H21 H21 ALATIS bmse000978 1 H27 H27 ALATIS bmse000978 1 H24 H24 ALATIS bmse000978 1 H26 H26 ALATIS bmse000978 1 H25 H25 ALATIS bmse000978 1 H22 H22 ALATIS bmse000978 1 H23 H23 ALATIS bmse000978 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 C1 bmse000978 1 2 covalent SING O15 H29 bmse000978 1 3 covalent SING C7 O17 bmse000978 1 4 covalent SING O17 H31 bmse000978 1 5 covalent SING C6 O16 bmse000978 1 6 covalent SING O16 H30 bmse000978 1 7 covalent SING O19 C10 bmse000978 1 8 covalent SING O19 C4 bmse000978 1 9 covalent DOUB O18 C9 bmse000978 1 10 covalent SING C10 N14 bmse000978 1 11 covalent SING N14 C8 bmse000978 1 12 covalent SING N14 C3 bmse000978 1 13 covalent SING N11 C8 bmse000978 1 14 covalent SING N11 C2 bmse000978 1 15 covalent SING N11 H28 bmse000978 1 16 covalent SING N12 C9 bmse000978 1 17 covalent DOUB N12 C2 bmse000978 1 18 covalent SING N13 C5 bmse000978 1 19 covalent DOUB N13 C3 bmse000978 1 20 covalent SING C4 C1 bmse000978 1 21 covalent SING C1 H20 bmse000978 1 22 covalent SING C1 H21 bmse000978 1 23 covalent SING C10 C7 bmse000978 1 24 covalent SING C10 H27 bmse000978 1 25 covalent SING C4 C6 bmse000978 1 26 covalent SING C4 H24 bmse000978 1 27 covalent SING C7 C6 bmse000978 1 28 covalent SING C7 H26 bmse000978 1 29 covalent SING C6 H25 bmse000978 1 30 covalent DOUB C8 C5 bmse000978 1 31 covalent SING C9 C5 bmse000978 1 32 covalent SING C2 H22 bmse000978 1 33 covalent SING C3 H23 bmse000978 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 144080979 sid Inosine 'matching entry' bmse000978 1 no PubChem 148876 sid Inosine 'matching entry' bmse000978 1 no PubChem 6021 cid Inosine 'matching entry' bmse000978 1 no PubChem 3588 sid Inosine 'matching entry' bmse000978 1 no KEGG C00294 'compound ID' Inosine 'matching entry' bmse000978 1 no 'CAS Registry' 12712-98-0 'registry number' Inosine 'matching entry' bmse000978 1 no 'CAS Registry' 132953-54-9 'registry number' Inosine 'matching entry' bmse000978 1 no 'CAS Registry' 28861-88-3 'registry number' Inosine 'matching entry' bmse000978 1 no 'CAS Registry' 4181-51-5 'registry number' Inosine 'matching entry' bmse000978 1 no 'CAS Registry' 58-63-9 'registry number' Inosine 'matching entry' bmse000978 1 no CHEBI 17596 ? Inosine 'matching entry' bmse000978 1 no EINECS 200-390-4 ? Inosine 'matching entry' bmse000978 1 no NSC 20262 ? Inosine 'matching entry' bmse000978 1 no PDB NOS 'Chemical Component' Inosine 'matching entry' bmse000978 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 bmse000978 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000978 _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 Inosine 'natural abundance' 1 $inosine Solute Saturated 1 Sigma inosine i4125 bmse000978 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000978 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000978 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000978 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000978 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 bmse000978 _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 bmse000978 1 temperature 298 K bmse000978 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000978 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000978 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000978 1 Processing bmse000978 1 'Data analysis' bmse000978 1 'Peak picking' bmse000978 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000978 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000978 _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_600 bmse000978 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000978 1 3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000978 1 4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000978 1 5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000978 1 6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000978 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000978 1 8 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000978 1 9 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000978 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' bmse000978 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000978 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000978 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000978 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000978 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000978 1 3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000978 1 3 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000978 1 3 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000978 1 4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000978 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000978 1 4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000978 1 5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000978 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000978 1 5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000978 1 6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000978 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000978 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000978 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000978 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000978 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000978 1 8 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000978 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000978 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000978 1 9 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000978 1 9 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000978 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 bmse000978 _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 bmse000978 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000978 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 bmse000978 _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 _Assigned_chem_shift_list.Details 'The chemical shift assignments have been taken from BMRB entry bmse000098' 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.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 64.02 1 C10 ? bmse000978 1 2 1 1 1 C10 C 13 91.113 1 C11 ? bmse000978 1 3 1 1 1 C4 C 13 88.27 1 C12 ? bmse000978 1 4 1 1 1 C7 C 13 76.776 1 C13 ? bmse000978 1 5 1 1 1 C6 C 13 73.081 1 C14 ? bmse000978 1 6 1 1 1 C8 C 13 151.077 1 C15 TH bmse000978 1 7 1 1 1 C9 C 13 161.346 1 C16 ? bmse000978 1 8 1 1 1 C5 C 13 126.857 1 C17 TH bmse000978 1 9 1 1 1 C2 C 13 148.918 4 C18 ? bmse000978 1 10 1 1 1 C2 C 13 142.882 4 C18 ? bmse000978 1 11 1 1 1 C3 C 13 148.918 4 C19 ? bmse000978 1 12 1 1 1 C3 C 13 142.882 4 C19 ? bmse000978 1 13 1 1 1 H20 H 1 3.882 1 H24 ? bmse000978 1 14 1 1 1 H21 H 1 3.882 1 H25 ? bmse000978 1 15 1 1 1 H27 H 1 6.066 1 H26 ? bmse000978 1 16 1 1 1 H24 H 1 4.278 1 H27 ? bmse000978 1 17 1 1 1 H26 H 1 4.752 1 H28 ? bmse000978 1 18 1 1 1 H25 H 1 4.439 1 H29 ? bmse000978 1 19 1 1 1 H22 H 1 8.310 4 H30 ? bmse000978 1 20 1 1 1 H22 H 1 8.189 4 H30 ? bmse000978 1 21 1 1 1 H23 H 1 8.310 4 H31 ? bmse000978 1 22 1 1 1 H23 H 1 8.189 4 H31 ? bmse000978 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 bmse000978 _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' 9615.38461538462 bmse000978 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 bmse000978 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000978 1 2 bmse000978 1 3 bmse000978 1 4 bmse000978 1 5 bmse000978 1 6 bmse000978 1 7 bmse000978 1 8 bmse000978 1 9 bmse000978 1 10 bmse000978 1 11 bmse000978 1 12 bmse000978 1 13 bmse000978 1 14 bmse000978 1 15 bmse000978 1 16 bmse000978 1 17 bmse000978 1 18 bmse000978 1 19 bmse000978 1 20 bmse000978 1 21 bmse000978 1 22 bmse000978 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 15.00 Height bmse000978 1 2 8.58 Height bmse000978 1 3 6.34 Height bmse000978 1 4 6.43 Height bmse000978 1 5 3.00 Height bmse000978 1 6 5.81 Height bmse000978 1 7 3.17 Height bmse000978 1 8 3.73 Height bmse000978 1 9 5.63 Height bmse000978 1 10 3.90 Height bmse000978 1 11 1.69 Height bmse000978 1 12 4.53 Height bmse000978 1 13 4.36 Height bmse000978 1 14 1.74 Height bmse000978 1 15 2.92 Height bmse000978 1 16 3.05 Height bmse000978 1 17 5.22 Height bmse000978 1 18 5.08 Height bmse000978 1 19 4.92 Height bmse000978 1 20 5.07 Height bmse000978 1 21 3.07 Height bmse000978 1 22 2.96 Height bmse000978 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 8.3069 bmse000978 1 2 1 8.1817 bmse000978 1 3 1 6.0621 bmse000978 1 4 1 6.0527 bmse000978 1 5 1 4.7586 bmse000978 1 6 1 4.7495 bmse000978 1 7 1 4.7405 bmse000978 1 8 1 4.4510 bmse000978 1 9 1 4.4431 bmse000978 1 10 1 4.4358 bmse000978 1 11 1 4.2903 bmse000978 1 12 1 4.2841 bmse000978 1 13 1 4.2784 bmse000978 1 14 1 4.2725 bmse000978 1 15 1 3.9419 bmse000978 1 16 1 3.9371 bmse000978 1 17 1 3.9205 bmse000978 1 18 1 3.9157 bmse000978 1 19 1 3.8672 bmse000978 1 20 1 3.8607 bmse000978 1 21 1 3.8460 bmse000978 1 22 1 3.8393 bmse000978 1 stop_ save_