data_bmse000750 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000750 _Entry.Title 2_hydroxyethyl_salicylate _Entry.Version_type update _Entry.Submission_date 2010-06-22 _Entry.Accession_date 2010-06-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-06-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000750 _Entry.BMRB_internal_directory_name 2_hydroxyethyl_salicylate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000750 2 Mark Anderson E. bmse000750 3 John Markley L. bmse000750 4 Ravi Rapolu ? bmse000750 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000750 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000750 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000750 '1H chemical shifts' 8 bmse000750 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 . . 2010-06-23 2010-06-22 original BMRB 'Original spectra from MMC' bmse000750 2 . . 2010-08-06 2010-06-22 update Author '1H_13C_HSQC data updated' bmse000750 3 . . 2010-10-08 2010-06-22 update BMRB 'Removed empty loops for database compliance' bmse000750 4 . . 2010-10-12 2010-06-22 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000750 5 . . 2010-10-26 2010-06-22 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000750 6 . . 2010-11-16 2010-06-22 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000750 7 . . 2011-04-04 2010-06-22 update BMRB 'Added Provenance tag to chem_comp' bmse000750 8 . . 2011-09-09 2010-06-22 update BMRB 'Brought up to date with latest Dictionary' bmse000750 9 . . 2011-12-14 2010-06-22 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000750 10 . . 2012-07-24 2010-06-22 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000750 11 . . 2012-09-13 2010-06-22 update BMRB 'Added PubChem SID 111677879 to database loop' bmse000750 12 . . 2012-10-17 2010-06-22 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000750 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000750 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000750 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000750 _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. bmse000750 1 2 T. Barrett T. ? bmse000750 1 3 D. Benson D. A. bmse000750 1 4 S. Bryant S. H. bmse000750 1 5 K. Canese K. ? bmse000750 1 6 V. Chetvenin V. ? bmse000750 1 7 D. Church D. M. bmse000750 1 8 M. DiCuccio M. ? bmse000750 1 9 R. Edgar R. ? bmse000750 1 10 S. Federhen S. ? bmse000750 1 11 L. Geer L. Y. bmse000750 1 12 W. Helmberg W. ? bmse000750 1 13 Y. Kapustin Y. ? bmse000750 1 14 D. Kenton D. L. bmse000750 1 15 O. Khovayko O. ? bmse000750 1 16 D. Lipman D. J. bmse000750 1 17 T. Madden T. L. bmse000750 1 18 D. Maglott D. R. bmse000750 1 19 J. Ostell J. ? bmse000750 1 20 K. Pruitt K. D. bmse000750 1 21 G. Schuler G. D. bmse000750 1 22 L. Schriml L. M. bmse000750 1 23 E. Sequeira E. ? bmse000750 1 24 S. Sherry S. T. bmse000750 1 25 K. Sirotkin K. ? bmse000750 1 26 A. Souvorov A. ? bmse000750 1 27 G. Starchenko G. ? bmse000750 1 28 T. Suzek T. O. bmse000750 1 29 R. Tatusov R. ? bmse000750 1 30 T. Tatusova T. A. bmse000750 1 31 L. Bagner L. ? bmse000750 1 32 E. Yaschenko E. ? bmse000750 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000750 _Assembly.ID 1 _Assembly.Name '2-Hydroxyethyl salicylate' _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-Hydroxyethyl salicylate' 1 $2-Hydroxyethyl-salicylate yes native no no bmse000750 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2-Hydroxyethyl-salicylate _Entity.Sf_category entity _Entity.Sf_framecode 2-Hydroxyethyl-salicylate _Entity.Entry_ID bmse000750 _Entity.ID 1 _Entity.Name '2-Hydroxyethyl salicylate' _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 bmse000750 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 bmse000750 _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 $2-Hydroxyethyl-salicylate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000750 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 bmse000750 _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-Hydroxyethyl-salicylate 'chemical synthesis' bmse000750 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 bmse000750 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '2-Hydroxyethyl salicylate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000750 _Chem_comp.InChI_code InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H10 O4' _Chem_comp.Formula_weight 182.1733 _Chem_comp.Formula_mono_iso_wt_nat 182.0579088094 _Chem_comp.Formula_mono_iso_wt_13C 191.0881023496 _Chem_comp.Formula_mono_iso_wt_15N 182.0579088094 _Chem_comp.Formula_mono_iso_wt_13C_15N 191.0881023496 _Chem_comp.Image_file_name bmse000750.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000750.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-Hydroxybenzoic acid, 2-hydroxyethyl ester' synonym bmse000750 1 'Salicylic acid, 2-hydroxyethyl ester (8CI)' synonym bmse000750 1 Ethylenglycol-monosalicylsaeureester synonym bmse000750 1 '2-hydroxyethyl 2-hydroxybenzoate' synonym bmse000750 1 Spirosal synonym bmse000750 1 'Monoglycol salicylate' synonym bmse000750 1 'Ethylene glycol, monosalicylate' synonym bmse000750 1 '2-Hydroxyethyl salicylate' synonym bmse000750 1 'Benzoic acid, 2-hydroxy-, 2-hydroxyethyl ester' synonym bmse000750 1 'Glycol salicylate' synonym bmse000750 1 Kytta-gel synonym bmse000750 1 Glykolsalicylat synonym bmse000750 1 Norgesic synonym bmse000750 1 Phlogont synonym bmse000750 1 'Ethylene glycol, salicylate' synonym bmse000750 1 Glysal synonym bmse000750 1 'Ethylene glycol monosalicylate' synonym bmse000750 1 'Ethylene glycol salicylate' synonym bmse000750 1 Traumasenex synonym bmse000750 1 Espirosal synonym bmse000750 1 Sarocol synonym bmse000750 1 Aethylenglykolsalicylat synonym bmse000750 1 '2-Hydroxyethyl 2-hydroxybenzoate' synonym bmse000750 1 'Glycol monosalicylate' synonym bmse000750 1 '1,2-Ethylene glycol monosalicylate' synonym bmse000750 1 Rheumacyl synonym bmse000750 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/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2 INCHI na na bmse000750 1 InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2 INCHI ALATIS 3.003 bmse000750 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 '2-hydroxyethyl 2-hydroxybenzoate' PUBCHEM_IUPAC_NAME bmse000750 1 '2-hydroxybenzoic acid 2-hydroxyethyl ester' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000750 1 '2-hydroxyethyl 2-hydroxybenzoate' PUBCHEM_IUPAC_OPENEYE_NAME bmse000750 1 '2-hydroxybenzoic acid 2-hydroxyethyl ester' PUBCHEM_IUPAC_CAS_NAME bmse000750 1 '2-hydroxyethyl 2-oxidanylbenzoate' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000750 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC=C(C(=C1)C(=O)OCCO)O bmse000750 1 isomeric C1=CC=C(C(=C1)C(=O)OCCO)O bmse000750 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 O13 O 5.1350 0.3450 1 bmse000750 1 O11 O 2.5369 -1.1550 2 bmse000750 1 O10 O 6.0010 2.8450 3 bmse000750 1 O12 O 3.4030 0.3450 4 bmse000750 1 C7 C 4.2690 -1.1550 5 bmse000750 1 C6 C 5.1350 1.3450 6 bmse000750 1 C8 C 3.4030 -1.6550 7 bmse000750 1 C3 C 5.1350 -1.6550 8 bmse000750 1 C9 C 4.2690 -0.1550 9 bmse000750 1 C5 C 6.0010 1.8450 10 bmse000750 1 C4 C 3.4030 -2.6550 11 bmse000750 1 C1 C 5.1350 -2.6550 12 bmse000750 1 C2 C 4.2690 -3.1550 13 bmse000750 1 H20 H 4.9230 1.9276 14 bmse000750 1 H21 H 4.5244 1.2373 15 bmse000750 1 H16 H 5.6720 -1.3450 16 bmse000750 1 H18 H 6.2131 1.2624 17 bmse000750 1 H19 H 6.6116 1.9527 18 bmse000750 1 H17 H 2.8660 -2.9650 19 bmse000750 1 H14 H 5.6720 -2.9650 20 bmse000750 1 H15 H 4.2690 -3.7750 21 bmse000750 1 H23 H 2.0000 -1.4650 22 bmse000750 1 H22 H 6.5380 3.1550 23 bmse000750 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O13 O1 BMRB bmse000750 1 O11 O2 BMRB bmse000750 1 O10 O3 BMRB bmse000750 1 O12 O4 BMRB bmse000750 1 C7 C5 BMRB bmse000750 1 C6 C6 BMRB bmse000750 1 C8 C7 BMRB bmse000750 1 C3 C8 BMRB bmse000750 1 C9 C9 BMRB bmse000750 1 C5 C10 BMRB bmse000750 1 C4 C11 BMRB bmse000750 1 C1 C12 BMRB bmse000750 1 C2 C13 BMRB bmse000750 1 H20 H14 BMRB bmse000750 1 H21 H15 BMRB bmse000750 1 H16 H16 BMRB bmse000750 1 H18 H17 BMRB bmse000750 1 H19 H18 BMRB bmse000750 1 H17 H19 BMRB bmse000750 1 H14 H20 BMRB bmse000750 1 H15 H21 BMRB bmse000750 1 H23 H22 BMRB bmse000750 1 H22 H23 BMRB bmse000750 1 O13 O13 ALATIS bmse000750 1 O11 O11 ALATIS bmse000750 1 O10 O10 ALATIS bmse000750 1 O12 O12 ALATIS bmse000750 1 C7 C7 ALATIS bmse000750 1 C6 C6 ALATIS bmse000750 1 C8 C8 ALATIS bmse000750 1 C3 C3 ALATIS bmse000750 1 C9 C9 ALATIS bmse000750 1 C5 C5 ALATIS bmse000750 1 C4 C4 ALATIS bmse000750 1 C1 C1 ALATIS bmse000750 1 C2 C2 ALATIS bmse000750 1 H20 H20 ALATIS bmse000750 1 H21 H21 ALATIS bmse000750 1 H16 H16 ALATIS bmse000750 1 H18 H18 ALATIS bmse000750 1 H19 H19 ALATIS bmse000750 1 H17 H17 ALATIS bmse000750 1 H14 H14 ALATIS bmse000750 1 H15 H15 ALATIS bmse000750 1 H23 H23 ALATIS bmse000750 1 H22 H22 ALATIS bmse000750 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 O13 C6 bmse000750 1 2 covalent SING O13 C9 bmse000750 1 3 covalent SING O11 C8 bmse000750 1 4 covalent SING O11 H23 bmse000750 1 5 covalent SING O10 C5 bmse000750 1 6 covalent SING O10 H22 bmse000750 1 7 covalent DOUB O12 C9 bmse000750 1 8 covalent SING C7 C8 bmse000750 1 9 covalent DOUB C7 C3 bmse000750 1 10 covalent SING C7 C9 bmse000750 1 11 covalent SING C6 C5 bmse000750 1 12 covalent SING C6 H20 bmse000750 1 13 covalent SING C6 H21 bmse000750 1 14 covalent DOUB C8 C4 bmse000750 1 15 covalent SING C3 C1 bmse000750 1 16 covalent SING C3 H16 bmse000750 1 17 covalent SING C5 H18 bmse000750 1 18 covalent SING C5 H19 bmse000750 1 19 covalent SING C4 C2 bmse000750 1 20 covalent SING C4 H17 bmse000750 1 21 covalent DOUB C1 C2 bmse000750 1 22 covalent SING C1 H14 bmse000750 1 23 covalent SING C2 H15 bmse000750 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 111677879 sid '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 1 yes PubChem 6880 cid '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 1 yes CAS 87-28-5 ? '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 1 yes PubChem 149883 sid '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 1 yes MMCD cq_09318 ? '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 1 no PubChem 87691507 sid '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 1 no PubChem 10537216 sid '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 1 no PubChem 7848620 sid '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 1 no PubChem 7701771 sid '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 1 no 'CAS Registry' 87-28-5 'registry number' '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 1 no EINECS 201-737-2 ? '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 1 no NMRShiftDB 20200174 ? '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 1 no KEGG D01557 'compound ID' '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 1 no ChemDB 6679968 ? '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 1 no ChemIDplus 000087285 ? '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 1 no 'NIST Chemistry WebBook' 1296367682 ? '2-Hydroxyethyl salicylate' 'matching entry' bmse000750 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 bmse000750 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000750 _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-Hydroxyethyl salicylate' 'natural abundance' 1 $2-Hydroxyethyl-salicylate Solute 100 mM sigma/aldrich '2-Hydroxyethyl salicylate' bmse000750 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000750 1 3 TMS ? ? ? Reference 1 % ? ? bmse000750 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 bmse000750 _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 n/a pH bmse000750 1 temperature 298 K bmse000750 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000750 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000750 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000750 1 Processing bmse000750 1 'Data analysis' bmse000750 1 'Peak picking' bmse000750 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000750 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000750 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000750 2 'Peak picking' bmse000750 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000750 _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 bmse000750 _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 bmse000750 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000750 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000750 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000750 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000750 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000750 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000750 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000750 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' bmse000750 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000750 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000750 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000750 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000750 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000750 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000750 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000750 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000750 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000750 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000750 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000750 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000750 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000750 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000750 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000750 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 bmse000750 _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 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000750 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000750 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 bmse000750 _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 bmse000750 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000750 1 3 '1D 13C' 1 $sample_1 bmse000750 1 4 '1D DEPT90' 1 $sample_1 bmse000750 1 5 '1D DEPT135' 1 $sample_1 bmse000750 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000750 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000750 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000750 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 bmse000750 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 13 112.143 1 C5 bmse000750 1 2 1 1 1 C6 C 13 66.814 1 C6 bmse000750 1 3 1 1 1 C8 C 13 161.708 1 C7 bmse000750 1 4 1 1 1 C3 C 13 129.952 1 C8 bmse000750 1 5 1 1 1 C9 C 13 170.329 1 C9 bmse000750 1 6 1 1 1 C5 C 13 61.096 1 C10 bmse000750 1 7 1 1 1 C4 C 13 117.699 1 C11 bmse000750 1 8 1 1 1 C1 C 13 119.266 1 C12 bmse000750 1 9 1 1 1 C2 C 13 136.020 1 C13 bmse000750 1 10 1 1 1 H20 H 1 4.495 1 H14 bmse000750 1 11 1 1 1 H21 H 1 4.495 1 H15 bmse000750 1 12 1 1 1 H16 H 1 7.878 1 H16 bmse000750 1 13 1 1 1 H18 H 1 3.985 1 H17 bmse000750 1 14 1 1 1 H19 H 1 3.985 1 H18 bmse000750 1 15 1 1 1 H17 H 1 6.992 1 H19 bmse000750 1 16 1 1 1 H14 H 1 6.892 1 H20 bmse000750 1 17 1 1 1 H15 H 1 7.473 1 H21 bmse000750 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 bmse000750 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000750 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 bmse000750 1 2 $software_2 bmse000750 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000750 1 2 bmse000750 1 3 bmse000750 1 4 bmse000750 1 5 bmse000750 1 6 bmse000750 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000750 1 2 1 0.5 integration bmse000750 1 3 1 0.5 integration bmse000750 1 4 1 0.5 integration bmse000750 1 5 2 0.5 integration bmse000750 1 6 2 0.5 integration bmse000750 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.878 dd bmse000750 1 2 1 7.473 t bmse000750 1 3 1 6.992 d bmse000750 1 4 1 6.892 t bmse000750 1 5 1 4.495 t bmse000750 1 6 1 3.985 t bmse000750 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.878 1 1 1 1 H16 bmse000750 1 2 1 7.473 1 1 1 1 H15 bmse000750 1 3 1 6.992 1 1 1 1 H17 bmse000750 1 4 1 6.892 1 1 1 1 H14 bmse000750 1 5 1 4.495 1 1 1 1 H20 bmse000750 1 5 1 4.495 1 1 1 1 H21 bmse000750 1 6 1 3.985 1 1 1 1 H18 bmse000750 1 6 1 3.985 1 1 1 1 H19 bmse000750 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000750 1 2 bmse000750 1 3 bmse000750 1 4 bmse000750 1 5 bmse000750 1 6 bmse000750 1 7 bmse000750 1 8 bmse000750 1 9 bmse000750 1 10 bmse000750 1 11 bmse000750 1 12 bmse000750 1 13 bmse000750 1 14 bmse000750 1 15 bmse000750 1 16 bmse000750 1 17 bmse000750 1 18 bmse000750 1 19 bmse000750 1 20 bmse000750 1 21 bmse000750 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 8.540 Height bmse000750 1 2 8.885 Height bmse000750 1 3 8.863 Height bmse000750 1 4 8.823 Height bmse000750 1 5 4.834 Height bmse000750 1 6 4.849 Height bmse000750 1 7 9.097 Height bmse000750 1 8 5.055 Height bmse000750 1 9 4.860 Height bmse000750 1 10 10.063 Height bmse000750 1 11 9.112 Height bmse000750 1 12 6.486 Height bmse000750 1 13 6.362 Height bmse000750 1 14 11.797 Height bmse000750 1 15 5.622 Height bmse000750 1 16 21.565 Height bmse000750 1 17 24.449 Height bmse000750 1 18 22.087 Height bmse000750 1 19 24.089 Height bmse000750 1 20 25.274 Height bmse000750 1 21 21.703 Height bmse000750 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.888 bmse000750 1 2 1 7.884 bmse000750 1 3 1 7.872 bmse000750 1 4 1 7.868 bmse000750 1 5 1 7.490 bmse000750 1 6 1 7.487 bmse000750 1 7 1 7.473 bmse000750 1 8 1 7.458 bmse000750 1 9 1 7.455 bmse000750 1 10 1 6.999 bmse000750 1 11 1 6.983 bmse000750 1 12 1 6.908 bmse000750 1 13 1 6.906 bmse000750 1 14 1 6.892 bmse000750 1 15 1 6.878 bmse000750 1 16 1 4.504 bmse000750 1 17 1 4.495 bmse000750 1 18 1 4.485 bmse000750 1 19 1 3.993 bmse000750 1 20 1 3.984 bmse000750 1 21 1 3.975 bmse000750 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 bmse000750 _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 bmse000750 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 bmse000750 2 2 $software_2 bmse000750 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000750 2 2 bmse000750 2 3 bmse000750 2 4 bmse000750 2 5 bmse000750 2 6 bmse000750 2 7 bmse000750 2 8 bmse000750 2 9 bmse000750 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 1 170.329 bmse000750 2 2 1 161.708 bmse000750 2 3 1 136.020 bmse000750 2 4 1 129.952 bmse000750 2 5 1 119.266 bmse000750 2 6 1 117.699 bmse000750 2 7 1 112.143 bmse000750 2 8 1 66.814 bmse000750 2 9 1 61.096 bmse000750 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 1 170.329 1 1 1 1 C9 bmse000750 2 2 1 161.708 1 1 1 1 C8 bmse000750 2 3 1 136.020 1 1 1 1 C2 bmse000750 2 4 1 129.952 1 1 1 1 C3 bmse000750 2 5 1 119.266 1 1 1 1 C1 bmse000750 2 6 1 117.699 1 1 1 1 C4 bmse000750 2 7 1 112.143 1 1 1 1 C7 bmse000750 2 8 1 66.814 1 1 1 1 C6 bmse000750 2 9 1 61.096 1 1 1 1 C5 bmse000750 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000750 2 2 bmse000750 2 3 bmse000750 2 4 bmse000750 2 5 bmse000750 2 6 bmse000750 2 7 bmse000750 2 8 bmse000750 2 9 bmse000750 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 9.408 Height bmse000750 2 2 12.730 Height bmse000750 2 3 21.421 Height bmse000750 2 4 25.017 Height bmse000750 2 5 27.891 Height bmse000750 2 6 28.268 Height bmse000750 2 7 7.970 Height bmse000750 2 8 32.891 Height bmse000750 2 9 18.019 Height bmse000750 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 1 170.345 bmse000750 2 2 1 161.732 bmse000750 2 3 1 136.024 bmse000750 2 4 1 129.973 bmse000750 2 5 1 119.279 bmse000750 2 6 1 117.719 bmse000750 2 7 1 112.150 bmse000750 2 8 1 66.828 bmse000750 2 9 1 61.105 bmse000750 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 bmse000750 _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 bmse000750 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 bmse000750 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000750 3 2 bmse000750 3 3 bmse000750 3 4 bmse000750 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 1 135.994 bmse000750 3 2 1 129.927 bmse000750 3 3 1 119.241 bmse000750 3 4 1 117.673 bmse000750 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 1 135.994 1 1 1 1 C2 bmse000750 3 2 1 129.927 1 1 1 1 C3 bmse000750 3 3 1 119.241 1 1 1 1 C1 bmse000750 3 4 1 117.673 1 1 1 1 C4 bmse000750 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 bmse000750 _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 bmse000750 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 bmse000750 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000750 4 2 bmse000750 4 3 bmse000750 4 4 bmse000750 4 5 bmse000750 4 6 bmse000750 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 1 135.995 positive bmse000750 4 2 1 129.927 positive bmse000750 4 3 1 119.241 positive bmse000750 4 4 1 117.674 positive bmse000750 4 5 1 66.789 negative bmse000750 4 6 1 61.071 negative bmse000750 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 1 135.995 1 1 1 1 C2 bmse000750 4 2 1 129.927 1 1 1 1 C3 bmse000750 4 3 1 119.241 1 1 1 1 C1 bmse000750 4 4 1 117.674 1 1 1 1 C4 bmse000750 4 5 1 66.789 1 1 1 1 C6 bmse000750 4 6 1 61.071 1 1 1 1 C5 bmse000750 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000750 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000750 5 2 C 13 'Full C' 18854.049891114 bmse000750 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 bmse000750 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000750 5 2 bmse000750 5 3 bmse000750 5 4 bmse000750 5 5 bmse000750 5 6 bmse000750 5 7 bmse000750 5 8 bmse000750 5 9 bmse000750 5 10 bmse000750 5 11 bmse000750 5 12 bmse000750 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 7.472 1JCH bmse000750 5 1 2 135.852 1JCH bmse000750 5 2 1 7.881 1JCH bmse000750 5 2 2 129.793 1JCH bmse000750 5 3 1 6.889 1JCH bmse000750 5 3 2 119.147 1JCH bmse000750 5 4 1 6.990 1JCH bmse000750 5 4 2 117.498 1JCH bmse000750 5 5 1 4.497 1JCH bmse000750 5 5 2 66.730 1JCH bmse000750 5 6 1 3.984 1JCH bmse000750 5 6 2 60.988 1JCH bmse000750 5 7 1 3.997 LR bmse000750 5 7 2 66.783 LR bmse000750 5 8 1 4.497 LR bmse000750 5 8 2 60.961 LR bmse000750 5 9 1 6.993 LR bmse000750 5 9 2 135.813 LR bmse000750 5 10 1 7.474 LR bmse000750 5 10 2 119.223 LR bmse000750 5 11 1 7.881 LR bmse000750 5 11 2 119.129 LR bmse000750 5 12 1 7.487 LR bmse000750 5 12 2 117.442 LR bmse000750 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 7.472 1 1 1 1 H15 bmse000750 5 1 2 135.852 1 1 1 1 C2 bmse000750 5 2 1 7.881 1 1 1 1 H16 bmse000750 5 2 2 129.793 1 1 1 1 C3 bmse000750 5 3 1 6.889 1 1 1 1 H14 bmse000750 5 3 2 119.147 1 1 1 1 C1 bmse000750 5 4 1 6.990 1 1 1 1 H17 bmse000750 5 4 2 117.498 1 1 1 1 C4 bmse000750 5 5 1 4.497 1 1 1 1 H20 bmse000750 5 5 1 4.497 1 1 1 1 H21 bmse000750 5 5 2 66.730 1 1 1 1 C6 bmse000750 5 6 1 3.984 1 1 1 1 H18 bmse000750 5 6 1 3.984 1 1 1 1 H19 bmse000750 5 6 2 60.988 1 1 1 1 C5 bmse000750 5 7 1 3.997 1 1 1 1 H18 bmse000750 5 7 1 3.997 1 1 1 1 H19 bmse000750 5 7 2 66.783 1 1 1 1 C6 bmse000750 5 8 1 4.497 1 1 1 1 H20 bmse000750 5 8 1 4.497 1 1 1 1 H21 bmse000750 5 8 2 60.961 1 1 1 1 C5 bmse000750 5 9 1 6.993 1 1 1 1 H17 bmse000750 5 9 2 135.813 1 1 1 1 C2 bmse000750 5 10 1 7.474 1 1 1 1 H15 bmse000750 5 10 2 119.223 1 1 1 1 C1 bmse000750 5 11 1 7.881 1 1 1 1 H16 bmse000750 5 11 2 119.129 1 1 1 1 C1 bmse000750 5 12 1 7.487 1 1 1 1 H15 bmse000750 5 12 2 117.442 1 1 1 1 C4 bmse000750 5 stop_ save_