data_bmse000942 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000942 _Entry.Title 2_deoxyinosine _Entry.Version_type update _Entry.Submission_date 2012-04-13 _Entry.Accession_date 2012-04-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-04-13 _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/BMSE000942 _Entry.BMRB_internal_directory_name 2_deoxyinosine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000942 2 Mark Anderson E. bmse000942 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 bmse000942 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000942 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000942 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000942 '1H chemical shifts' 11 bmse000942 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-04-13 2012-04-13 original BMRB 'Original spectra from MMC' bmse000942 2 2012-06-21 2012-04-13 update BMRB 'removed existing spectral peaks' bmse000942 3 2012-06-21 2012-04-13 update BMRB 'Updating transitions; fixed peak description' bmse000942 4 2012-07-24 2012-04-13 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000942 5 2012-09-13 2012-04-13 update BMRB 'Added PubChem SID 144080943 to database loop' bmse000942 6 2012-10-17 2012-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000942 7 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000942 8 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000942 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000942 _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. bmse000942 1 2 T. Barrett T. ? bmse000942 1 3 D. Benson D. A. bmse000942 1 4 S. Bryant S. H. bmse000942 1 5 K. Canese K. ? bmse000942 1 6 V. Chetvenin V. ? bmse000942 1 7 D. Church D. M. bmse000942 1 8 M. DiCuccio M. ? bmse000942 1 9 R. Edgar R. ? bmse000942 1 10 S. Federhen S. ? bmse000942 1 11 L. Geer L. Y. bmse000942 1 12 W. Helmberg W. ? bmse000942 1 13 Y. Kapustin Y. ? bmse000942 1 14 D. Kenton D. L. bmse000942 1 15 O. Khovayko O. ? bmse000942 1 16 D. Lipman D. J. bmse000942 1 17 T. Madden T. L. bmse000942 1 18 D. Maglott D. R. bmse000942 1 19 J. Ostell J. ? bmse000942 1 20 K. Pruitt K. D. bmse000942 1 21 G. Schuler G. D. bmse000942 1 22 L. Schriml L. M. bmse000942 1 23 E. Sequeira E. ? bmse000942 1 24 S. Sherry S. T. bmse000942 1 25 K. Sirotkin K. ? bmse000942 1 26 A. Souvorov A. ? bmse000942 1 27 G. Starchenko G. ? bmse000942 1 28 T. Suzek T. O. bmse000942 1 29 R. Tatusov R. ? bmse000942 1 30 T. Tatusova T. A. bmse000942 1 31 L. Bagner L. ? bmse000942 1 32 E. Yaschenko E. ? bmse000942 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000942 _Assembly.ID 1 _Assembly.Name 2'-Deoxyinosine _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'-Deoxyinosine 1 $2-Deoxyinosine yes native no no bmse000942 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2-Deoxyinosine _Entity.Sf_category entity _Entity.Sf_framecode 2-Deoxyinosine _Entity.Entry_ID bmse000942 _Entity.ID 1 _Entity.Name 2'-Deoxyinosine _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 bmse000942 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 bmse000942 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $2-Deoxyinosine 'not applicable' bmse000942 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 bmse000942 _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 $2-Deoxyinosine 'chemical synthesis' bmse000942 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 bmse000942 _Chem_comp.ID 1 _Chem_comp.Name 2'-Deoxyinosine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000942 _Chem_comp.InChI_code InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H12 N4 O4' _Chem_comp.Formula_weight 252.22668 _Chem_comp.Formula_mono_iso_wt_nat 252.0858548944 _Chem_comp.Formula_mono_iso_wt_13C 262.1194032724 _Chem_comp.Formula_mono_iso_wt_15N 256.0739944672 _Chem_comp.Formula_mono_iso_wt_13C_15N 266.1075428452 _Chem_comp.Image_file_name bmse000942.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000942.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'-Deoxyinosine synonym bmse000942 1 Deoxyinosine synonym bmse000942 1 9-(2-Deoxy-beta-D-ribofuranosyl)hypoxanthine synonym bmse000942 1 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-Hypoxanthine synonym bmse000942 1 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one synonym bmse000942 1 "Inosine, 2'-deoxy-" synonym bmse000942 1 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol synonym bmse000942 1 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one synonym bmse000942 1 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-9H-purin-6-ol synonym bmse000942 1 d-Ino synonym bmse000942 1 9-(2-deoxy-beta-delta-erythro-pentofuranosyl)-Hypoxanthine synonym bmse000942 1 delta-Ino synonym bmse000942 1 9-(2-deoxy-b-D-erythro-pentofuranosyl)-Hypoxanthine synonym bmse000942 1 2deoxy-Inosine synonym bmse000942 1 2'-deoxyinosine synonym bmse000942 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/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 ; INCHI na na bmse000942 1 InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 INCHI ALATIS 3.003 bmse000942 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 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one PUBCHEM_IUPAC_NAME bmse000942 1 9-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000942 1 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000942 1 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purin-6-one PUBCHEM_IUPAC_CAS_NAME bmse000942 1 9-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-3H-purin-6-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000942 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O bmse000942 1 isomeric C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)CO)O bmse000942 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 O18 O 4.4026 0.7369 1 bmse000942 1 O16 O 6.7523 1.8206 2 bmse000942 1 O15 O 5.3548 3.2384 3 bmse000942 1 O17 O 2.8660 -3.8284 4 bmse000942 1 N14 N 4.6783 -1.0237 5 bmse000942 1 N11 N 2.8660 -0.8284 6 bmse000942 1 N13 N 4.6783 -2.6332 7 bmse000942 1 N12 N 2.0000 -2.3284 8 bmse000942 1 C7 C 4.9889 -0.0732 9 bmse000942 1 C5 C 5.9422 1.2342 10 bmse000942 1 C1 C 5.9405 0.2342 11 bmse000942 1 C6 C 4.9917 1.5449 12 bmse000942 1 C2 C 4.6844 2.4964 13 bmse000942 1 C9 C 3.7320 -1.3284 14 bmse000942 1 C4 C 5.2619 -1.8284 15 bmse000942 1 C8 C 3.7320 -2.3284 16 bmse000942 1 C10 C 2.8660 -2.8284 17 bmse000942 1 C3 C 2.0000 -1.3284 18 bmse000942 1 H27 H 5.4266 -0.5123 19 bmse000942 1 H19 H 6.0684 -0.3725 20 bmse000942 1 H20 H 6.5572 0.2979 21 bmse000942 1 H25 H 5.8463 1.8467 22 bmse000942 1 H26 H 4.3795 1.6429 23 bmse000942 1 H21 H 4.3035 2.9857 24 bmse000942 1 H22 H 4.1364 2.2063 25 bmse000942 1 H24 H 5.8819 -1.8284 26 bmse000942 1 H30 H 7.3182 1.5674 27 bmse000942 1 H28 H 2.8660 -0.2084 28 bmse000942 1 H29 H 5.1642 3.8284 29 bmse000942 1 H23 H 1.4631 -1.0184 30 bmse000942 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O18 O1 BMRB bmse000942 1 O16 O2 BMRB bmse000942 1 O15 O3 BMRB bmse000942 1 O17 O4 BMRB bmse000942 1 N14 N5 BMRB bmse000942 1 N11 N6 BMRB bmse000942 1 N13 N7 BMRB bmse000942 1 N12 N8 BMRB bmse000942 1 C7 C9 BMRB bmse000942 1 C5 C10 BMRB bmse000942 1 C1 C11 BMRB bmse000942 1 C6 C12 BMRB bmse000942 1 C2 C13 BMRB bmse000942 1 C9 C14 BMRB bmse000942 1 C4 C15 BMRB bmse000942 1 C8 C16 BMRB bmse000942 1 C10 C17 BMRB bmse000942 1 C3 C18 BMRB bmse000942 1 H27 H19 BMRB bmse000942 1 H19 H20 BMRB bmse000942 1 H20 H21 BMRB bmse000942 1 H25 H22 BMRB bmse000942 1 H26 H23 BMRB bmse000942 1 H21 H24 BMRB bmse000942 1 H22 H25 BMRB bmse000942 1 H24 H26 BMRB bmse000942 1 H30 H27 BMRB bmse000942 1 H28 H28 BMRB bmse000942 1 H29 H29 BMRB bmse000942 1 H23 H30 BMRB bmse000942 1 O18 O18 ALATIS bmse000942 1 O16 O16 ALATIS bmse000942 1 O15 O15 ALATIS bmse000942 1 O17 O17 ALATIS bmse000942 1 N14 N14 ALATIS bmse000942 1 N11 N11 ALATIS bmse000942 1 N13 N13 ALATIS bmse000942 1 N12 N12 ALATIS bmse000942 1 C7 C7 ALATIS bmse000942 1 C5 C5 ALATIS bmse000942 1 C1 C1 ALATIS bmse000942 1 C6 C6 ALATIS bmse000942 1 C2 C2 ALATIS bmse000942 1 C9 C9 ALATIS bmse000942 1 C4 C4 ALATIS bmse000942 1 C8 C8 ALATIS bmse000942 1 C10 C10 ALATIS bmse000942 1 C3 C3 ALATIS bmse000942 1 H27 H27 ALATIS bmse000942 1 H19 H19 ALATIS bmse000942 1 H20 H20 ALATIS bmse000942 1 H25 H25 ALATIS bmse000942 1 H26 H26 ALATIS bmse000942 1 H21 H21 ALATIS bmse000942 1 H22 H22 ALATIS bmse000942 1 H24 H24 ALATIS bmse000942 1 H30 H30 ALATIS bmse000942 1 H28 H28 ALATIS bmse000942 1 H29 H29 ALATIS bmse000942 1 H23 H23 ALATIS bmse000942 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 O18 C7 bmse000942 1 2 covalent SING O18 C6 bmse000942 1 3 covalent SING C5 O16 bmse000942 1 4 covalent SING O16 H30 bmse000942 1 5 covalent SING O15 C2 bmse000942 1 6 covalent SING O15 H29 bmse000942 1 7 covalent DOUB O17 C10 bmse000942 1 8 covalent SING C7 N14 bmse000942 1 9 covalent SING N14 C9 bmse000942 1 10 covalent SING N14 C4 bmse000942 1 11 covalent SING N11 C9 bmse000942 1 12 covalent SING N11 C3 bmse000942 1 13 covalent SING N11 H28 bmse000942 1 14 covalent DOUB N13 C4 bmse000942 1 15 covalent SING N13 C8 bmse000942 1 16 covalent SING N12 C10 bmse000942 1 17 covalent DOUB N12 C3 bmse000942 1 18 covalent SING C7 C1 bmse000942 1 19 covalent SING C7 H27 bmse000942 1 20 covalent SING C5 C1 bmse000942 1 21 covalent SING C5 C6 bmse000942 1 22 covalent SING C5 H25 bmse000942 1 23 covalent SING C1 H19 bmse000942 1 24 covalent SING C1 H20 bmse000942 1 25 covalent SING C6 C2 bmse000942 1 26 covalent SING C6 H26 bmse000942 1 27 covalent SING C2 H21 bmse000942 1 28 covalent SING C2 H22 bmse000942 1 29 covalent DOUB C9 C8 bmse000942 1 30 covalent SING C4 H24 bmse000942 1 31 covalent SING C8 C10 bmse000942 1 32 covalent SING C3 H23 bmse000942 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 144080943 sid 2'-Deoxyinosine 'matching entry' bmse000942 1 yes PubChem 65058 cid 2'-Deoxyinosine 'matching entry' bmse000942 1 yes CAS 890-38-0 ? 2'-Deoxyinosine 'matching entry' bmse000942 1 yes 'MDL number' MFCD00005762 ? 2'-Deoxyinosine 'matching entry' bmse000942 1 yes 'Beilstein Registry Number' 33517 ? 2'-Deoxyinosine 'matching entry' bmse000942 1 yes 'EC Number' 212-964-1 ? 2'-Deoxyinosine 'matching entry' bmse000942 1 no PubChem 92297511 sid 2'-Deoxyinosine 'matching entry' bmse000942 1 no PubChem 58152103 sid 2'-Deoxyinosine 'matching entry' bmse000942 1 no PubChem 8145150 sid 2'-Deoxyinosine 'matching entry' bmse000942 1 no PubChem 7859 sid 2'-Deoxyinosine 'matching entry' bmse000942 1 no PubChem 126522993 sid 2'-Deoxyinosine 'matching entry' bmse000942 1 no PubChem 24893935 sid 2'-Deoxyinosine 'matching entry' bmse000942 1 no 'CAS Registry' 890-38-0 'registry number' 2'-Deoxyinosine 'matching entry' bmse000942 1 no Sigma-Aldrich D5287_SIGMA ? 2'-Deoxyinosine 'matching entry' bmse000942 1 no 811 HMDB00071 ? 2'-Deoxyinosine 'matching entry' bmse000942 1 no ChEBI CHEBI:28997 ? 2'-Deoxyinosine 'matching entry' bmse000942 1 no KEGG C05512 'compound ID' 2'-Deoxyinosine 'matching entry' bmse000942 1 no ZINC ZINC12493443 ? 2'-Deoxyinosine 'matching entry' bmse000942 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 bmse000942 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000942 _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.Entry_ID _Sample_component.Sample_ID 1 2'-Deoxyinosine 'natural abundance' 1 $2-Deoxyinosine Solute 100 mM sigma 2'-Deoxyinosine bmse000942 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000942 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000942 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000942 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000942 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 bmse000942 _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 bmse000942 1 temperature 298 K bmse000942 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000942 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000942 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000942 1 Processing bmse000942 1 'Data analysis' bmse000942 1 'Peak picking' bmse000942 1 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 bmse000942 _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 bmse000942 _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 bmse000942 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1 10 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 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' bmse000942 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000942 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000942 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000942 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000942 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000942 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000942 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000942 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000942 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000942 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000942 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000942 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000942 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000942 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000942 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000942 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000942 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000942 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000942 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000942 1 10 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1 10 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000942 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 bmse000942 _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 bmse000942 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000942 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 bmse000942 _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 bmse000942 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000942 1 3 '1D 13C' 1 $sample_1 bmse000942 1 4 '1D DEPT90' 1 $sample_1 bmse000942 1 5 '1D DEPT135' 1 $sample_1 bmse000942 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000942 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000942 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000942 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000942 1 10 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000942 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 bmse000942 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 C7 C 13 87.380 1 C9 bmse000942 1 2 1 1 1 C5 C 13 73.791 1 C10 bmse000942 1 3 1 1 1 C1 C 13 41.835 1 C11 bmse000942 1 4 1 1 1 C6 C 13 90.162 1 C12 bmse000942 1 5 1 1 1 C2 C 13 64.236 1 C13 bmse000942 1 6 1 1 1 C9 C 13 151.138 1 C14 bmse000942 1 7 1 1 1 C4 C 13 142.765 1 C15 bmse000942 1 8 1 1 1 C8 C 13 126.769 1 C16 bmse000942 1 9 1 1 1 C10 C 13 161.519 1 C17 bmse000942 1 10 1 1 1 C3 C 13 148.819 1 C18 bmse000942 1 11 1 1 1 H27 H 1 6.475 1 H19 bmse000942 1 12 1 1 1 H19 H 1 2.837 1 H20 bmse000942 1 13 1 1 1 H19 H 1 2.590 1 H20 bmse000942 1 14 1 1 1 H20 H 1 2.837 1 H21 bmse000942 1 15 1 1 1 H20 H 1 2.590 1 H21 bmse000942 1 16 1 1 1 H25 H 1 4.650 1 H22 bmse000942 1 17 1 1 1 H26 H 1 4.169 1 H23 bmse000942 1 18 1 1 1 H21 H 1 3.800 1 H24 bmse000942 1 19 1 1 1 H22 H 1 3.800 1 H25 bmse000942 1 20 1 1 1 H24 H 1 8.310 1 H26 bmse000942 1 21 1 1 1 H23 H 1 8.202 1 H30 bmse000942 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 bmse000942 _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' 8012.82051282051 bmse000942 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 bmse000942 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000942 1 2 bmse000942 1 3 bmse000942 1 4 bmse000942 1 5 bmse000942 1 6 bmse000942 1 7 bmse000942 1 8 bmse000942 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 0.8 ? integration bmse000942 1 2 0.5 ? integration bmse000942 1 3 0.9 ? integration bmse000942 1 4 0.7 ? integration bmse000942 1 5 0.8 ? integration bmse000942 1 6 2 0.5 integration bmse000942 1 7 1 0.5 integration bmse000942 1 8 1 0.5 integration bmse000942 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 8.310 s bmse000942 1 2 1 8.202 s bmse000942 1 3 1 6.475 t bmse000942 1 4 1 4.650 qn bmse000942 1 5 1 4.169 q bmse000942 1 6 1 3.800 m bmse000942 1 7 1 2.837 m bmse000942 1 8 1 2.590 m bmse000942 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 8.310 1 1 1 1 H24 bmse000942 1 2 1 8.202 1 1 1 1 H23 bmse000942 1 3 1 6.475 1 1 1 1 H27 bmse000942 1 4 1 4.650 1 1 1 1 H25 bmse000942 1 5 1 4.169 1 1 1 1 H26 bmse000942 1 6 1 3.800 1 1 1 1 H21 bmse000942 1 6 1 3.800 1 1 1 1 H22 bmse000942 1 7 1 2.837 1 1 1 1 H19 bmse000942 1 7 1 2.837 1 1 1 1 H20 bmse000942 1 8 1 2.590 1 1 1 1 H19 bmse000942 1 8 1 2.590 1 1 1 1 H20 bmse000942 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000942 1 2 bmse000942 1 3 bmse000942 1 4 bmse000942 1 5 bmse000942 1 6 bmse000942 1 7 bmse000942 1 8 bmse000942 1 9 bmse000942 1 10 bmse000942 1 11 bmse000942 1 12 bmse000942 1 13 bmse000942 1 14 bmse000942 1 15 bmse000942 1 16 bmse000942 1 17 bmse000942 1 18 bmse000942 1 19 bmse000942 1 20 bmse000942 1 21 bmse000942 1 22 bmse000942 1 23 bmse000942 1 24 bmse000942 1 25 bmse000942 1 26 bmse000942 1 27 bmse000942 1 28 bmse000942 1 29 bmse000942 1 30 bmse000942 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 7.61 Height bmse000942 1 2 4.47 Height bmse000942 1 3 1.61 Height bmse000942 1 4 3.04 Height bmse000942 1 5 1.63 Height bmse000942 1 6 0.69 Height bmse000942 1 7 1.38 Height bmse000942 1 8 1.21 Height bmse000942 1 9 1.37 Height bmse000942 1 10 0.71 Height bmse000942 1 11 0.88 Height bmse000942 1 12 2.02 Height bmse000942 1 13 2.03 Height bmse000942 1 14 0.88 Height bmse000942 1 15 1.35 Height bmse000942 1 16 1.34 Height bmse000942 1 17 3.28 Height bmse000942 1 18 3.03 Height bmse000942 1 19 3.21 Height bmse000942 1 20 3.11 Height bmse000942 1 21 1.42 Height bmse000942 1 22 1.36 Height bmse000942 1 23 0.85 Height bmse000942 1 24 0.84 Height bmse000942 1 25 0.89 Height bmse000942 1 26 0.98 Height bmse000942 1 27 1.49 Height bmse000942 1 28 1.82 Height bmse000942 1 29 1.80 Height bmse000942 1 30 1.17 Height bmse000942 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 8.3096 bmse000942 1 2 1 8.2024 bmse000942 1 3 1 6.4890 bmse000942 1 4 1 6.4756 bmse000942 1 5 1 6.4620 bmse000942 1 6 1 4.6632 bmse000942 1 7 1 4.6560 bmse000942 1 8 1 4.6498 bmse000942 1 9 1 4.6438 bmse000942 1 10 1 4.6366 bmse000942 1 11 1 4.1804 bmse000942 1 12 1 4.1732 bmse000942 1 13 1 4.1645 bmse000942 1 14 1 4.1574 bmse000942 1 15 1 3.8458 bmse000942 1 16 1 3.8387 bmse000942 1 17 1 3.8206 bmse000942 1 18 1 3.8136 bmse000942 1 19 1 3.7882 bmse000942 1 20 1 3.7788 bmse000942 1 21 1 3.7630 bmse000942 1 22 1 3.7537 bmse000942 1 23 1 2.9306 bmse000942 1 24 1 2.9150 bmse000942 1 25 1 2.8989 bmse000942 1 26 1 2.8648 bmse000942 1 27 1 2.8517 bmse000942 1 28 1 2.8373 bmse000942 1 29 1 2.8234 bmse000942 1 30 1 2.8098 bmse000942 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 bmse000942 _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 bmse000942 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 bmse000942 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000942 2 2 bmse000942 2 3 bmse000942 2 4 bmse000942 2 5 bmse000942 2 6 bmse000942 2 7 bmse000942 2 8 bmse000942 2 9 bmse000942 2 10 bmse000942 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 1 161.519 bmse000942 2 2 1 151.138 bmse000942 2 3 1 148.819 bmse000942 2 4 1 142.765 bmse000942 2 5 1 126.769 bmse000942 2 6 1 90.162 bmse000942 2 7 1 87.380 bmse000942 2 8 1 73.791 bmse000942 2 9 1 64.236 bmse000942 2 10 1 41.835 bmse000942 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 1 161.519 1 1 1 1 C10 bmse000942 2 2 1 151.138 1 1 1 1 C9 bmse000942 2 3 1 148.819 1 1 1 1 C3 bmse000942 2 4 1 142.765 1 1 1 1 C4 bmse000942 2 5 1 126.769 1 1 1 1 C8 bmse000942 2 6 1 90.162 1 1 1 1 C6 bmse000942 2 7 1 87.380 1 1 1 1 C7 bmse000942 2 8 1 73.791 1 1 1 1 C5 bmse000942 2 9 1 64.236 1 1 1 1 C2 bmse000942 2 10 1 41.835 1 1 1 1 C1 bmse000942 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000942 2 2 bmse000942 2 3 bmse000942 2 4 bmse000942 2 5 bmse000942 2 6 bmse000942 2 7 bmse000942 2 8 bmse000942 2 9 bmse000942 2 10 bmse000942 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 4.02 Height bmse000942 2 2 5.30 Height bmse000942 2 3 12.05 Height bmse000942 2 4 11.33 Height bmse000942 2 5 5.24 Height bmse000942 2 6 13.23 Height bmse000942 2 7 12.69 Height bmse000942 2 8 15.00 Height bmse000942 2 9 11.91 Height bmse000942 2 10 13.20 Height bmse000942 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 1 161.5188 bmse000942 2 2 1 151.1378 bmse000942 2 3 1 148.8188 bmse000942 2 4 1 142.7652 bmse000942 2 5 1 126.7693 bmse000942 2 6 1 90.1621 bmse000942 2 7 1 87.3800 bmse000942 2 8 1 73.7905 bmse000942 2 9 1 64.2358 bmse000942 2 10 1 41.8354 bmse000942 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 bmse000942 _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 bmse000942 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 bmse000942 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000942 3 2 bmse000942 3 3 bmse000942 3 4 bmse000942 3 5 bmse000942 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 1 148.818 bmse000942 3 2 1 142.765 bmse000942 3 3 1 90.163 bmse000942 3 4 1 87.380 bmse000942 3 5 1 73.791 bmse000942 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 1 148.818 1 1 1 1 C3 bmse000942 3 2 1 142.765 1 1 1 1 C4 bmse000942 3 3 1 90.163 1 1 1 1 C6 bmse000942 3 4 1 87.380 1 1 1 1 C7 bmse000942 3 5 1 73.791 1 1 1 1 C5 bmse000942 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 bmse000942 _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 bmse000942 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 bmse000942 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000942 4 2 bmse000942 4 3 bmse000942 4 4 bmse000942 4 5 bmse000942 4 6 bmse000942 4 7 bmse000942 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 1 148.820 positive bmse000942 4 2 1 142.766 positive bmse000942 4 3 1 90.162 positive bmse000942 4 4 1 87.380 positive bmse000942 4 5 1 73.792 positive bmse000942 4 6 1 64.233 negative bmse000942 4 7 1 41.836 negative bmse000942 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 1 148.820 1 1 1 1 C3 bmse000942 4 2 1 142.766 1 1 1 1 C4 bmse000942 4 3 1 90.162 1 1 1 1 C6 bmse000942 4 4 1 87.380 1 1 1 1 C7 bmse000942 4 5 1 73.792 1 1 1 1 C5 bmse000942 4 6 1 64.233 1 1 1 1 C2 bmse000942 4 7 1 41.836 1 1 1 1 C1 bmse000942 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 bmse000942 _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' 6666.66666666667 bmse000942 5 2 C 13 'Full C' 20819.9001010167 bmse000942 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 bmse000942 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000942 5 2 bmse000942 5 3 bmse000942 5 4 bmse000942 5 5 bmse000942 5 6 bmse000942 5 7 bmse000942 5 8 bmse000942 5 9 bmse000942 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.200 1JCH bmse000942 5 1 2 148.637 1JCH bmse000942 5 2 1 8.308 1JCH bmse000942 5 2 2 142.689 1JCH bmse000942 5 3 1 4.167 1JCH bmse000942 5 3 2 90.007 1JCH bmse000942 5 4 1 6.477 1JCH bmse000942 5 4 2 87.288 1JCH bmse000942 5 5 1 4.649 1JCH bmse000942 5 5 2 73.601 1JCH bmse000942 5 6 1 3.821 1JCH bmse000942 5 6 2 64.053 1JCH bmse000942 5 7 1 3.777 1JCH bmse000942 5 7 2 64.048 1JCH bmse000942 5 8 1 2.841 1JCH bmse000942 5 8 2 41.644 1JCH bmse000942 5 9 1 2.590 1JCH bmse000942 5 9 2 41.648 1JCH bmse000942 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.200 1 1 1 1 H23 bmse000942 5 1 2 148.637 1 1 1 1 C3 bmse000942 5 2 1 8.308 1 1 1 1 H24 bmse000942 5 2 2 142.689 1 1 1 1 C4 bmse000942 5 3 1 4.167 1 1 1 1 H26 bmse000942 5 3 2 90.007 1 1 1 1 C6 bmse000942 5 4 1 6.477 1 1 1 1 H27 bmse000942 5 4 2 87.288 1 1 1 1 C7 bmse000942 5 5 1 4.649 1 1 1 1 H25 bmse000942 5 5 2 73.601 1 1 1 1 C5 bmse000942 5 6 1 3.821 1 1 1 1 H21 bmse000942 5 6 1 3.821 1 1 1 1 H22 bmse000942 5 6 2 64.053 1 1 1 1 C2 bmse000942 5 7 1 3.777 1 1 1 1 H21 bmse000942 5 7 1 3.777 1 1 1 1 H22 bmse000942 5 7 2 64.048 1 1 1 1 C2 bmse000942 5 8 1 2.841 1 1 1 1 H19 bmse000942 5 8 1 2.841 1 1 1 1 H20 bmse000942 5 8 2 41.644 1 1 1 1 C1 bmse000942 5 9 1 2.590 1 1 1 1 H19 bmse000942 5 9 1 2.590 1 1 1 1 H20 bmse000942 5 9 2 41.648 1 1 1 1 C1 bmse000942 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000942 _Spectral_peak_list.ID 6 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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' 6666.66666666667 bmse000942 6 2 C 13 'Full C' 27916.7751765283 bmse000942 6 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 bmse000942 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000942 6 2 bmse000942 6 3 bmse000942 6 4 bmse000942 6 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 6.476 LR bmse000942 6 1 2 142.796 LR bmse000942 6 2 1 6.476 LR bmse000942 6 2 2 150.965 LR bmse000942 6 3 1 6.475 LR bmse000942 6 3 2 73.703 LR bmse000942 6 4 1 6.475 LR bmse000942 6 4 2 89.997 LR bmse000942 6 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 6.476 1 1 1 1 H27 bmse000942 6 1 2 142.796 1 1 1 1 C4 bmse000942 6 2 1 6.476 1 1 1 1 H27 bmse000942 6 2 2 150.965 1 1 1 1 C9 bmse000942 6 3 1 6.475 1 1 1 1 H27 bmse000942 6 3 2 73.703 1 1 1 1 C5 bmse000942 6 4 1 6.475 1 1 1 1 H27 bmse000942 6 4 2 89.997 1 1 1 1 C6 bmse000942 6 stop_ save_