data_bmse000888 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000888 _Entry.Title inosine _Entry.Version_type update _Entry.Submission_date 2011-12-23 _Entry.Accession_date 2011-12-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-12-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000888 _Entry.BMRB_internal_directory_name inosine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Entry_ID 1 Dan Bearden D. bmse000888 stop_ loop_ _Entry_src.ID _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 'National Institute of Standards and Technology, Hollings Marine Laboratory' NIST bmse000888 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-01-05 2011-12-23 original BMRB 'Original spectra from Birmingham' bmse000888 2 2012-09-13 2011-12-23 update BMRB 'Added PubChem SID 134228455 to database loop' bmse000888 3 2012-10-17 2011-12-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000888 4 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000888 5 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000888 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000888 _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. bmse000888 1 2 T. Barrett T. ? bmse000888 1 3 D. Benson D. A. bmse000888 1 4 S. Bryant S. H. bmse000888 1 5 K. Canese K. ? bmse000888 1 6 V. Chetvenin V. ? bmse000888 1 7 D. Church D. M. bmse000888 1 8 M. DiCuccio M. ? bmse000888 1 9 R. Edgar R. ? bmse000888 1 10 S. Federhen S. ? bmse000888 1 11 L. Geer L. Y. bmse000888 1 12 W. Helmberg W. ? bmse000888 1 13 Y. Kapustin Y. ? bmse000888 1 14 D. Kenton D. L. bmse000888 1 15 O. Khovayko O. ? bmse000888 1 16 D. Lipman D. J. bmse000888 1 17 T. Madden T. L. bmse000888 1 18 D. Maglott D. R. bmse000888 1 19 J. Ostell J. ? bmse000888 1 20 K. Pruitt K. D. bmse000888 1 21 G. Schuler G. D. bmse000888 1 22 L. Schriml L. M. bmse000888 1 23 E. Sequeira E. ? bmse000888 1 24 S. Sherry S. T. bmse000888 1 25 K. Sirotkin K. ? bmse000888 1 26 A. Souvorov A. ? bmse000888 1 27 G. Starchenko G. ? bmse000888 1 28 T. Suzek T. O. bmse000888 1 29 R. Tatusov R. ? bmse000888 1 30 T. Tatusova T. A. bmse000888 1 31 L. Bagner L. ? bmse000888 1 32 E. Yaschenko E. ? bmse000888 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000888 _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 bmse000888 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_inosine _Entity.Sf_category entity _Entity.Sf_framecode inosine _Entity.Entry_ID bmse000888 _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 bmse000888 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 bmse000888 _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 bmse000888 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 bmse000888 _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' bmse000888 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 bmse000888 _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 bmse000888.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000888.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 bmse000888 1 Inosine synonym bmse000888 1 Panholic-L synonym bmse000888 1 9-beta-D-Ribofuranosylhypoxanthine synonym bmse000888 1 'Inosina [INN-Spanish]' synonym bmse000888 1 'beta-D-Ribofuranoside, hypoxanthine-9' synonym bmse000888 1 'Hypoxanthine, 9-beta-D-ribofuranosyl-' synonym bmse000888 1 'Hypoxanthine riboside' synonym bmse000888 1 'INO 495' synonym bmse000888 1 INOSINE synonym bmse000888 1 Oxiamin synonym bmse000888 1 'Inosinum [INN-Latin]' synonym bmse000888 1 Ribonosine synonym bmse000888 1 Atorel synonym bmse000888 1 Trophicardyl synonym bmse000888 1 'Hypoxanthine ribonucleoside' synonym bmse000888 1 'Hypoxanthine D-riboside' synonym bmse000888 1 beta-Inosine synonym bmse000888 1 Selfer synonym bmse000888 1 Hypoxanthosine synonym bmse000888 1 HXR synonym bmse000888 1 'Hypoxanthine nucleoside' synonym bmse000888 1 INO synonym bmse000888 1 'Inosine [INN:JAN]' synonym bmse000888 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 bmse000888 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 bmse000888 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 bmse000888 1 inosine PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000888 1 inosine PUBCHEM_IUPAC_OPENEYE_NAME bmse000888 1 inosine PUBCHEM_IUPAC_CAS_NAME bmse000888 1 inosine PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000888 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 bmse000888 1 isotoopic C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O bmse000888 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 bmse000888 1 O17 O 6.7485 -0.3550 2 bmse000888 1 O16 O 6.7523 1.8206 3 bmse000888 1 O19 O 4.4025 0.7369 4 bmse000888 1 O18 O 2.8660 -3.8284 5 bmse000888 1 N14 N 4.6783 -1.0237 6 bmse000888 1 N11 N 2.8660 -0.8284 7 bmse000888 1 N12 N 2.0000 -2.3284 8 bmse000888 1 N13 N 4.6783 -2.6332 9 bmse000888 1 C1 C 4.6844 2.4965 10 bmse000888 1 C10 C 4.9889 -0.0732 11 bmse000888 1 C4 C 4.9917 1.5449 12 bmse000888 1 C7 C 5.9405 0.2342 13 bmse000888 1 C6 C 5.9423 1.2342 14 bmse000888 1 C8 C 3.7321 -1.3284 15 bmse000888 1 C9 C 2.8660 -2.8284 16 bmse000888 1 C5 C 3.7321 -2.3284 17 bmse000888 1 C2 C 2.0000 -1.3284 18 bmse000888 1 C3 C 5.2619 -1.8284 19 bmse000888 1 H29 H 5.1642 3.8284 20 bmse000888 1 H31 H 7.3154 -0.1038 21 bmse000888 1 H30 H 7.3182 1.5674 22 bmse000888 1 H28 H 2.8660 -0.2084 23 bmse000888 1 H20 H 4.3035 2.9857 24 bmse000888 1 H21 H 4.1364 2.2063 25 bmse000888 1 H27 H 5.4266 -0.5123 26 bmse000888 1 H24 H 4.3795 1.6429 27 bmse000888 1 H26 H 6.4934 0.5147 28 bmse000888 1 H25 H 5.8463 1.8467 29 bmse000888 1 H22 H 1.4631 -1.0184 30 bmse000888 1 H23 H 5.8819 -1.8284 31 bmse000888 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 bmse000888 1 O17 O2 BMRB bmse000888 1 O16 O3 BMRB bmse000888 1 O19 O4 BMRB bmse000888 1 O18 O5 BMRB bmse000888 1 N14 N6 BMRB bmse000888 1 N11 N7 BMRB bmse000888 1 N12 N8 BMRB bmse000888 1 N13 N9 BMRB bmse000888 1 C1 C10 BMRB bmse000888 1 C10 C11 BMRB bmse000888 1 C4 C12 BMRB bmse000888 1 C7 C13 BMRB bmse000888 1 C6 C14 BMRB bmse000888 1 C8 C15 BMRB bmse000888 1 C9 C16 BMRB bmse000888 1 C5 C17 BMRB bmse000888 1 C2 C18 BMRB bmse000888 1 C3 C19 BMRB bmse000888 1 H29 H20 BMRB bmse000888 1 H31 H21 BMRB bmse000888 1 H30 H22 BMRB bmse000888 1 H28 H23 BMRB bmse000888 1 H20 H24 BMRB bmse000888 1 H21 H25 BMRB bmse000888 1 H27 H26 BMRB bmse000888 1 H24 H27 BMRB bmse000888 1 H26 H28 BMRB bmse000888 1 H25 H29 BMRB bmse000888 1 H22 H30 BMRB bmse000888 1 H23 H31 BMRB bmse000888 1 O15 O15 ALATIS bmse000888 1 O17 O17 ALATIS bmse000888 1 O16 O16 ALATIS bmse000888 1 O19 O19 ALATIS bmse000888 1 O18 O18 ALATIS bmse000888 1 N14 N14 ALATIS bmse000888 1 N11 N11 ALATIS bmse000888 1 N12 N12 ALATIS bmse000888 1 N13 N13 ALATIS bmse000888 1 C1 C1 ALATIS bmse000888 1 C10 C10 ALATIS bmse000888 1 C4 C4 ALATIS bmse000888 1 C7 C7 ALATIS bmse000888 1 C6 C6 ALATIS bmse000888 1 C8 C8 ALATIS bmse000888 1 C9 C9 ALATIS bmse000888 1 C5 C5 ALATIS bmse000888 1 C2 C2 ALATIS bmse000888 1 C3 C3 ALATIS bmse000888 1 H29 H29 ALATIS bmse000888 1 H31 H31 ALATIS bmse000888 1 H30 H30 ALATIS bmse000888 1 H28 H28 ALATIS bmse000888 1 H20 H20 ALATIS bmse000888 1 H21 H21 ALATIS bmse000888 1 H27 H27 ALATIS bmse000888 1 H24 H24 ALATIS bmse000888 1 H26 H26 ALATIS bmse000888 1 H25 H25 ALATIS bmse000888 1 H22 H22 ALATIS bmse000888 1 H23 H23 ALATIS bmse000888 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 bmse000888 1 2 covalent SING O15 H29 bmse000888 1 3 covalent SING C7 O17 bmse000888 1 4 covalent SING O17 H31 bmse000888 1 5 covalent SING C6 O16 bmse000888 1 6 covalent SING O16 H30 bmse000888 1 7 covalent SING O19 C10 bmse000888 1 8 covalent SING O19 C4 bmse000888 1 9 covalent DOUB O18 C9 bmse000888 1 10 covalent SING C10 N14 bmse000888 1 11 covalent SING N14 C8 bmse000888 1 12 covalent SING N14 C3 bmse000888 1 13 covalent SING N11 C8 bmse000888 1 14 covalent SING N11 C2 bmse000888 1 15 covalent SING N11 H28 bmse000888 1 16 covalent SING N12 C9 bmse000888 1 17 covalent DOUB N12 C2 bmse000888 1 18 covalent SING N13 C5 bmse000888 1 19 covalent DOUB N13 C3 bmse000888 1 20 covalent SING C4 C1 bmse000888 1 21 covalent SING C1 H20 bmse000888 1 22 covalent SING C1 H21 bmse000888 1 23 covalent SING C10 C7 bmse000888 1 24 covalent SING C10 H27 bmse000888 1 25 covalent SING C4 C6 bmse000888 1 26 covalent SING C4 H24 bmse000888 1 27 covalent SING C7 C6 bmse000888 1 28 covalent SING C7 H26 bmse000888 1 29 covalent SING C6 H25 bmse000888 1 30 covalent DOUB C8 C5 bmse000888 1 31 covalent SING C9 C5 bmse000888 1 32 covalent SING C2 H22 bmse000888 1 33 covalent SING C3 H23 bmse000888 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 134228455 sid Inosine 'matching entry' bmse000888 1 no PubChem 148876 sid Inosine 'matching entry' bmse000888 1 no PubChem 6021 cid Inosine 'matching entry' bmse000888 1 no PubChem 3588 sid Inosine 'matching entry' bmse000888 1 no KEGG C00294 'compound ID' Inosine 'matching entry' bmse000888 1 no 'CAS Registry' 12712-98-0 'registry number' Inosine 'matching entry' bmse000888 1 no 'CAS Registry' 132953-54-9 'registry number' Inosine 'matching entry' bmse000888 1 no 'CAS Registry' 28861-88-3 'registry number' Inosine 'matching entry' bmse000888 1 no 'CAS Registry' 4181-51-5 'registry number' Inosine 'matching entry' bmse000888 1 no 'CAS Registry' 58-63-9 'registry number' Inosine 'matching entry' bmse000888 1 no CHEBI 17596 ? Inosine 'matching entry' bmse000888 1 no EINECS 200-390-4 ? Inosine 'matching entry' bmse000888 1 no NSC 20262 ? Inosine 'matching entry' bmse000888 1 no PDB NOS 'Chemical Component' Inosine 'matching entry' bmse000888 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 bmse000888 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000888 _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 20 1 Sigma inosine i4125 bmse000888 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000888 1 3 'sodium phosphate' ? 1 ? Buffer 200 mM ? ? ? bmse000888 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000888 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000888 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 bmse000888 _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 bmse000888 1 temperature 298 K bmse000888 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000888 _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' bmse000888 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000888 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_700 _NMR_spectrometer.Entry_ID bmse000888 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Field_strength 700 save_ save_TCI_cryoprobe _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe _NMR_spectrometer_probe.Entry_ID bmse000888 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details 'single z-axis gradient' _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model 'TCI CryoProbe' _NMR_spectrometer_probe.Diameter 5 loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID Cryoprobe bmse000888 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000888 _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 '2D J-resolved 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000888 1 2 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000888 1 3 '1D 1H, NOESY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000888 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_1H_JRES text/directory nmr/set01/ 'NMR experiment directory' bmse000888 1 1 00.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000888 1 1 01.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000888 1 2 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000888 1 2 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000888 1 2 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000888 1 3 1H_NOESY text/directory nmr/set01/ 'NMR experiment directory' bmse000888 1 3 00.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000888 1 3 01.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000888 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 bmse000888 _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 bmse000888 1 C 13 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000888 1 stop_ save_