data_bmse000835 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000835 _Entry.Title Atrazine _Entry.Version_type update _Entry.Submission_date 2011-10-28 _Entry.Accession_date 2011-10-28 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-10-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000835 _Entry.BMRB_internal_directory_name Atrazine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000835 2 Mark Anderson E. bmse000835 3 John Markley L. bmse000835 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 bmse000835 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000835 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000835 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 31 bmse000835 '1H chemical shifts' 12 bmse000835 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-10-28 2011-10-28 original BMRB 'Original spectra from MMC' bmse000835 2 2011-11-03 2011-10-28 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000835 3 2011-11-03 2011-10-28 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000835 4 2011-12-08 2011-10-28 update BMRB ; Changing chemcomp name from 2-chloro-4-ethylamino-6-isopropylamino-S-triazine for database consistency ; bmse000835 5 2011-12-14 2011-10-28 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000835 6 2011-12-16 2011-10-28 update BMRB 'Standardized solvent' bmse000835 7 2012-01-19 2011-10-28 update BMRB 'removed existing spectral peaks' bmse000835 8 2012-01-19 2011-10-28 update BMRB 'Updating or adding transitions and assignments - again' bmse000835 9 2012-07-24 2011-10-28 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000835 10 2012-09-13 2011-10-28 update BMRB 'Added PubChem SID 126596875 to database loop' bmse000835 11 2012-09-18 2011-10-28 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000835 12 2012-09-18 2011-10-28 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000835 13 2012-10-17 2011-10-28 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000835 14 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000835 15 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000835 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000835 _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. bmse000835 1 2 T. Barrett T. ? bmse000835 1 3 D. Benson D. A. bmse000835 1 4 S. Bryant S. H. bmse000835 1 5 K. Canese K. ? bmse000835 1 6 V. Chetvenin V. ? bmse000835 1 7 D. Church D. M. bmse000835 1 8 M. DiCuccio M. ? bmse000835 1 9 R. Edgar R. ? bmse000835 1 10 S. Federhen S. ? bmse000835 1 11 L. Geer L. Y. bmse000835 1 12 W. Helmberg W. ? bmse000835 1 13 Y. Kapustin Y. ? bmse000835 1 14 D. Kenton D. L. bmse000835 1 15 O. Khovayko O. ? bmse000835 1 16 D. Lipman D. J. bmse000835 1 17 T. Madden T. L. bmse000835 1 18 D. Maglott D. R. bmse000835 1 19 J. Ostell J. ? bmse000835 1 20 K. Pruitt K. D. bmse000835 1 21 G. Schuler G. D. bmse000835 1 22 L. Schriml L. M. bmse000835 1 23 E. Sequeira E. ? bmse000835 1 24 S. Sherry S. T. bmse000835 1 25 K. Sirotkin K. ? bmse000835 1 26 A. Souvorov A. ? bmse000835 1 27 G. Starchenko G. ? bmse000835 1 28 T. Suzek T. O. bmse000835 1 29 R. Tatusov R. ? bmse000835 1 30 T. Tatusova T. A. bmse000835 1 31 L. Bagner L. ? bmse000835 1 32 E. Yaschenko E. ? bmse000835 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000835 _Assembly.ID 1 _Assembly.Name Atrazine _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-chloro-4-ethylamino-6-isopropylamino-S-triazine 1 $2-chloro-4-ethylamino-6-isopropylamino-S-triazine yes native no no bmse000835 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2-chloro-4-ethylamino-6-isopropylamino-S-triazine _Entity.Sf_category entity _Entity.Sf_framecode 2-chloro-4-ethylamino-6-isopropylamino-S-triazine _Entity.Entry_ID bmse000835 _Entity.ID 1 _Entity.Name 2-chloro-4-ethylamino-6-isopropylamino-S-triazine _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 bmse000835 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 bmse000835 _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-chloro-4-ethylamino-6-isopropylamino-S-triazine 'not applicable' bmse000835 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 bmse000835 _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-chloro-4-ethylamino-6-isopropylamino-S-triazine 'chemical synthesis' bmse000835 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 bmse000835 _Chem_comp.ID 1 _Chem_comp.Name Atrazine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000835 _Chem_comp.InChI_code InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C8 H14 N5 Cl' _Chem_comp.Formula_weight 215.68326 _Chem_comp.Formula_mono_iso_wt_nat 215.0937731854 _Chem_comp.Formula_mono_iso_wt_13C 223.1206118878 _Chem_comp.Formula_mono_iso_wt_15N 220.0789476514 _Chem_comp.Formula_mono_iso_wt_13C_15N 228.1057863538 _Chem_comp.Image_file_name bmse000835.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000835.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 Atrazin synonym bmse000835 1 2-chloro-4-ethylamino-6-isopropylamino-s-triazine synonym bmse000835 1 2-chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine synonym bmse000835 1 's-Triazine, 2-chloro-4-(ethylamino)-6-(isopropylamino)-' synonym bmse000835 1 Atazinax synonym bmse000835 1 's-Triazine, 2-chloro-4-ethylamino-6-isopropylamino-' synonym bmse000835 1 Fenamin synonym bmse000835 1 'Ceasin 50' synonym bmse000835 1 'Primatol A' synonym bmse000835 1 Griffex synonym bmse000835 1 Atranex synonym bmse000835 1 'Aatram 20G' synonym bmse000835 1 'Vectal SC' synonym bmse000835 1 Radizin synonym bmse000835 1 Cekuzina-T synonym bmse000835 1 Fenamine synonym bmse000835 1 Vectal synonym bmse000835 1 Crisazine synonym bmse000835 1 'Triazine A 1294' synonym bmse000835 1 ATZ synonym bmse000835 1 Gesaprim synonym bmse000835 1 6-Chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine synonym bmse000835 1 Strazine synonym bmse000835 1 'Shell atrazine herbicide' synonym bmse000835 1 '2-Aethylamino-4-isopropylamino-6-chlor-1,3,5-triazin [German]' synonym bmse000835 1 'Atrazine [ANSI:BSI:ISO]' synonym bmse000835 1 1-Chloro-3-ethylamino-5-isopropylamino-s-triazine synonym bmse000835 1 Radazin synonym bmse000835 1 Atrataf synonym bmse000835 1 Atratol synonym bmse000835 1 Aatrex synonym bmse000835 1 'Aatrex 4L' synonym bmse000835 1 6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine synonym bmse000835 1 Pitezin synonym bmse000835 1 Atrazine synonym bmse000835 1 2-ethylamino-4-isopropylamino-6-chloro-s-triazine synonym bmse000835 1 'Atratol A' synonym bmse000835 1 Zeazin synonym bmse000835 1 Crisatrina synonym bmse000835 1 '1,3,5-Triazine-2,4-diamine, 6-chloro-N2-ethyl-N4-(1-methylethyl)-' synonym bmse000835 1 Primaze synonym bmse000835 1 Gesoprim synonym bmse000835 1 Herbatoxol synonym bmse000835 1 AI3-28244 synonym bmse000835 1 'Aktinit PK' synonym bmse000835 1 Fenatrol synonym bmse000835 1 "1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-methylethyl)-" synonym bmse000835 1 'Aatrex nine-O' synonym bmse000835 1 '2-Aethylamino-4-chlor-6-isopropylamino-1,3,5-triazin [German]' synonym bmse000835 1 atrazine synonym bmse000835 1 6-chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine synonym bmse000835 1 'A 361' synonym bmse000835 1 Zeopos synonym bmse000835 1 2-Chloro-4-(2-propylamino)-6-ethylamino-s-triazine synonym bmse000835 1 'Weedex A' synonym bmse000835 1 1-Chloro-3-ethylamino-5-isopropylamino-2,4,6-triazine synonym bmse000835 1 Wonuk synonym bmse000835 1 'Actinite PK' synonym bmse000835 1 2-Chloro-4-ethylamino-6-isopropylamino-s-triazine synonym bmse000835 1 Hungazin synonym bmse000835 1 Akticon synonym bmse000835 1 Zeazine synonym bmse000835 1 Zeapos synonym bmse000835 1 Cyazin synonym bmse000835 1 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE synonym bmse000835 1 Argezin synonym bmse000835 1 Candex synonym bmse000835 1 'Farmco atrazine' synonym bmse000835 1 Aneldazin synonym bmse000835 1 2-Aethylamino-4-chlor-6-isopropylamino-1,3,5-triazin synonym bmse000835 1 6-Chloro-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine synonym bmse000835 1 Oleogesaprim synonym bmse000835 1 "1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-methylethyl)- (9CI)" synonym bmse000835 1 2-Aethylamino-4-isopropylamino-6-chlor-1,3,5-triazin synonym bmse000835 1 Primatol synonym bmse000835 1 'Aktikon PK' synonym bmse000835 1 6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine synonym bmse000835 1 'Aktinit A' synonym bmse000835 1 2-Chloro-4-ethylamineisopropylamine-s-triazine synonym bmse000835 1 Azoprim synonym bmse000835 1 Chromozin synonym bmse000835 1 Atrex synonym bmse000835 1 Gesaprin synonym bmse000835 1 Inakor synonym bmse000835 1 2-Chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine synonym bmse000835 1 Atred synonym bmse000835 1 2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine synonym bmse000835 1 2-Ethylamino-4-isopropylamino-6-chloro-s-triazine synonym bmse000835 1 Aktikon synonym bmse000835 1 Aatram synonym bmse000835 1 Atrasine synonym bmse000835 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/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) ; INCHI na na bmse000835 1 InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) INCHI ALATIS 3.003 bmse000835 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 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine PUBCHEM_IUPAC_NAME bmse000835 1 [4-chloro-6-(ethylamino)-s-triazin-2-yl]-isopropyl-amine PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000835 1 6-chloro-N4-ethyl-N2-isopropyl-1,3,5-triazine-2,4-diamine PUBCHEM_IUPAC_OPENEYE_NAME bmse000835 1 6-chloro-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine PUBCHEM_IUPAC_CAS_NAME bmse000835 1 6-chloranyl-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000835 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCNC1=NC(=NC(=N1)Cl)NC(C)C bmse000835 1 isomeric CCNC1=NC(=NC(=N1)Cl)NC(C)C bmse000835 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 Cl9 Cl 5.4641 1.8100 1 bmse000835 1 N11 N 3.7320 -1.1900 2 bmse000835 1 N10 N 7.1962 -1.1900 3 bmse000835 1 N14 N 5.4641 -1.1900 4 bmse000835 1 N13 N 4.5981 0.3100 5 bmse000835 1 N12 N 6.3301 0.3100 6 bmse000835 1 C5 C 2.8660 -0.6900 7 bmse000835 1 C2 C 2.0000 -1.1900 8 bmse000835 1 C3 C 2.8660 0.3100 9 bmse000835 1 C8 C 4.5981 -0.6900 10 bmse000835 1 C4 C 8.0622 -0.6900 11 bmse000835 1 C7 C 6.3301 -0.6900 12 bmse000835 1 C1 C 8.9282 -1.1900 13 bmse000835 1 C6 C 5.4641 0.8100 14 bmse000835 1 H26 H 3.4030 -0.3800 15 bmse000835 1 H28 H 3.7320 -1.8100 16 bmse000835 1 H20 H 1.6900 -0.6531 17 bmse000835 1 H19 H 1.4631 -1.5000 18 bmse000835 1 H18 H 2.3100 -1.7269 19 bmse000835 1 H23 H 3.4860 0.3100 20 bmse000835 1 H22 H 2.8660 0.9300 21 bmse000835 1 H21 H 2.2460 0.3100 22 bmse000835 1 H24 H 8.4607 -0.2151 23 bmse000835 1 H25 H 7.6636 -0.2151 24 bmse000835 1 H27 H 7.1962 -1.8100 25 bmse000835 1 H15 H 8.6182 -1.7269 26 bmse000835 1 H16 H 9.4651 -1.5000 27 bmse000835 1 H17 H 9.2382 -0.6531 28 bmse000835 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID Cl9 Cl1 BMRB bmse000835 1 N11 N2 BMRB bmse000835 1 N10 N3 BMRB bmse000835 1 N14 N4 BMRB bmse000835 1 N13 N5 BMRB bmse000835 1 N12 N6 BMRB bmse000835 1 C5 C7 BMRB bmse000835 1 C2 C8 BMRB bmse000835 1 C3 C9 BMRB bmse000835 1 C8 C10 BMRB bmse000835 1 C4 C11 BMRB bmse000835 1 C7 C12 BMRB bmse000835 1 C1 C13 BMRB bmse000835 1 C6 C14 BMRB bmse000835 1 H26 H15 BMRB bmse000835 1 H28 H16 BMRB bmse000835 1 H20 H17 BMRB bmse000835 1 H19 H18 BMRB bmse000835 1 H18 H19 BMRB bmse000835 1 H23 H20 BMRB bmse000835 1 H22 H21 BMRB bmse000835 1 H21 H22 BMRB bmse000835 1 H24 H23 BMRB bmse000835 1 H25 H24 BMRB bmse000835 1 H27 H25 BMRB bmse000835 1 H15 H26 BMRB bmse000835 1 H16 H27 BMRB bmse000835 1 H17 H28 BMRB bmse000835 1 Cl9 Cl9 ALATIS bmse000835 1 N11 N11 ALATIS bmse000835 1 N10 N10 ALATIS bmse000835 1 N14 N14 ALATIS bmse000835 1 N13 N13 ALATIS bmse000835 1 N12 N12 ALATIS bmse000835 1 C5 C5 ALATIS bmse000835 1 C2 C2 ALATIS bmse000835 1 C3 C3 ALATIS bmse000835 1 C8 C8 ALATIS bmse000835 1 C4 C4 ALATIS bmse000835 1 C7 C7 ALATIS bmse000835 1 C1 C1 ALATIS bmse000835 1 C6 C6 ALATIS bmse000835 1 H26 H26 ALATIS bmse000835 1 H28 H28 ALATIS bmse000835 1 H20 H20 ALATIS bmse000835 1 H19 H19 ALATIS bmse000835 1 H18 H18 ALATIS bmse000835 1 H23 H23 ALATIS bmse000835 1 H22 H22 ALATIS bmse000835 1 H21 H21 ALATIS bmse000835 1 H24 H24 ALATIS bmse000835 1 H25 H25 ALATIS bmse000835 1 H27 H27 ALATIS bmse000835 1 H15 H15 ALATIS bmse000835 1 H16 H16 ALATIS bmse000835 1 H17 H17 ALATIS bmse000835 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 Cl9 C6 bmse000835 1 2 covalent SING N11 C5 bmse000835 1 3 covalent SING N11 C8 bmse000835 1 4 covalent SING N11 H28 bmse000835 1 5 covalent SING N10 C4 bmse000835 1 6 covalent SING N10 C7 bmse000835 1 7 covalent SING N10 H27 bmse000835 1 8 covalent SING N14 C8 bmse000835 1 9 covalent DOUB N14 C7 bmse000835 1 10 covalent DOUB N13 C8 bmse000835 1 11 covalent SING N13 C6 bmse000835 1 12 covalent SING N12 C7 bmse000835 1 13 covalent DOUB N12 C6 bmse000835 1 14 covalent SING C5 C2 bmse000835 1 15 covalent SING C5 C3 bmse000835 1 16 covalent SING C5 H26 bmse000835 1 17 covalent SING C2 H20 bmse000835 1 18 covalent SING C2 H19 bmse000835 1 19 covalent SING C2 H18 bmse000835 1 20 covalent SING C3 H23 bmse000835 1 21 covalent SING C3 H22 bmse000835 1 22 covalent SING C3 H21 bmse000835 1 23 covalent SING C4 C1 bmse000835 1 24 covalent SING C4 H24 bmse000835 1 25 covalent SING C4 H25 bmse000835 1 26 covalent SING C1 H15 bmse000835 1 27 covalent SING C1 H16 bmse000835 1 28 covalent SING C1 H17 bmse000835 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 126596875 sid Atrazine 'matching entry' bmse000835 1 yes PubChem 2256 cid Atrazine 'matching entry' bmse000835 1 yes CAS 1912-24-9 ? Atrazine 'matching entry' bmse000835 1 yes MMCD cq_03731 ? Atrazine 'matching entry' bmse000835 1 no PubChem 8145077 sid Atrazine 'matching entry' bmse000835 1 no PubChem 159228 sid Atrazine 'matching entry' bmse000835 1 no PubChem 836358 sid Atrazine 'matching entry' bmse000835 1 no PubChem 8780 sid Atrazine 'matching entry' bmse000835 1 no PubChem 12125221 sid Atrazine 'matching entry' bmse000835 1 no PubChem 10512026 sid Atrazine 'matching entry' bmse000835 1 no PubChem 24868787 sid Atrazine 'matching entry' bmse000835 1 no PubChem 103179043 sid Atrazine 'matching entry' bmse000835 1 no 'CAS Registry' 69771-31-9 'registry number' Atrazine 'matching entry' bmse000835 1 no 'CAS Registry' 12797-72-7 'registry number' Atrazine 'matching entry' bmse000835 1 no 'CAS Registry' 11121-31-6 'registry number' Atrazine 'matching entry' bmse000835 1 no 'CAS Registry' 39400-72-1 'registry number' Atrazine 'matching entry' bmse000835 1 no 'CAS Registry' 1912-24-9 'registry number' Atrazine 'matching entry' bmse000835 1 no 'CAS Registry' 93616-39-8 'registry number' Atrazine 'matching entry' bmse000835 1 no 'CAS Registry' 12040-45-8 'registry number' Atrazine 'matching entry' bmse000835 1 no Sigma-Aldrich 45330_RIEDEL ? Atrazine 'matching entry' bmse000835 1 no 'EPA Pesticide Chemical Code' 080803 ? Atrazine 'matching entry' bmse000835 1 no ChEBI CHEBI:15930 ? Atrazine 'matching entry' bmse000835 1 no HSDB 413 ? Atrazine 'matching entry' bmse000835 1 no ZINC ZINC03078958 ? Atrazine 'matching entry' bmse000835 1 no ChemIDplus 001912249 ? Atrazine 'matching entry' bmse000835 1 no 'Caswell No.' 063 ? Atrazine 'matching entry' bmse000835 1 no ChEMBL CHEMBL15063 ? Atrazine 'matching entry' bmse000835 1 no MMDB 9738.12 ? Atrazine 'matching entry' bmse000835 1 no EINECS 217-617-8 ? Atrazine 'matching entry' bmse000835 1 no KEGG C06551 'compound ID' Atrazine 'matching entry' bmse000835 1 no CCRIS 1025 ? Atrazine 'matching entry' bmse000835 1 no 'NIST Chemistry WebBook' 2968524498 ? Atrazine 'matching entry' bmse000835 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 bmse000835 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000835 _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-chloro-4-ethylamino-6-isopropylamino-S-triazine 'natural abundance' 1 $2-chloro-4-ethylamino-6-isopropylamino-S-triazine Solute 100 mM Aldrich 2-chloro-4-ethylamino-6-isopropylamino-S-triazine bmse000835 1 2 DMSO '100% deuterated' ? ? Solvent 100 % ? ? bmse000835 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000835 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000835 _Sample.ID 2 _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-chloro-4-ethylamino-6-isopropylamino-S-triazine 'natural abundance' 1 $2-chloro-4-ethylamino-6-isopropylamino-S-triazine Solute 0.5 mM Aldrich 2-chloro-4-ethylamino-6-isopropylamino-S-triazine bmse000835 2 2 DMSO '100% deuterated' ? ? Solvent 100 % ? ? bmse000835 2 3 TMS ? ? ? Reference 0.00025 mM ? ? bmse000835 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000835 _Sample.ID 3 _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-chloro-4-ethylamino-6-isopropylamino-S-triazine 'natural abundance' 1 $2-chloro-4-ethylamino-6-isopropylamino-S-triazine Solute 2.0 mM Aldrich 2-chloro-4-ethylamino-6-isopropylamino-S-triazine bmse000835 3 2 DMSO '100% deuterated' ? ? Solvent 100 % ? ? bmse000835 3 3 TMS ? ? ? Reference 0.001 mM ? ? bmse000835 3 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 bmse000835 _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 bmse000835 1 temperature 298 K bmse000835 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000835 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000835 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000835 1 Processing bmse000835 1 'Data analysis' bmse000835 1 'Peak picking' bmse000835 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 bmse000835 _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 bmse000835 _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, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000835 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000835 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000835 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000835 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000835 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000835 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000835 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000835 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000835 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000835 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000835 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.5 text/directory nmr/set01/ 'NMR experiment directory' bmse000835 1 1 00.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000835 1 1 01.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000835 1 1 02.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000835 1 1 03.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000835 1 2 1H_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000835 1 2 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000835 1 2 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000835 1 2 02.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000835 1 2 03.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000835 1 3 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000835 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000835 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000835 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000835 1 3 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000835 1 4 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000835 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000835 1 5 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000835 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000835 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000835 1 5 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000835 1 5 03.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000835 1 6 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000835 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000835 1 7 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000835 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000835 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000835 1 8 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000835 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000835 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000835 1 9 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000835 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000835 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000835 1 10 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000835 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000835 1 11 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000835 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 bmse000835 _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 bmse000835 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000835 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 bmse000835 _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, 0.5 mM' 1 $sample_1 bmse000835 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000835 1 3 '1D 1H' 1 $sample_1 bmse000835 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000835 1 5 '1D 13C' 1 $sample_1 bmse000835 1 6 '1D DEPT90' 1 $sample_1 bmse000835 1 7 '1D DEPT135' 1 $sample_1 bmse000835 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000835 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000835 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000835 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000835 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 bmse000835 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 C5 C 13 41.897 1 C7 bmse000835 1 2 1 1 1 C5 C 13 41.719 1 C7 bmse000835 1 3 1 1 1 C5 C 13 41.624 1 C7 bmse000835 1 4 1 1 1 C5 C 13 41.530 1 C7 bmse000835 1 5 1 1 1 C2 C 13 22.296 1 C8 bmse000835 1 6 1 1 1 C2 C 13 22.203 1 C8 bmse000835 1 7 1 1 1 C2 C 13 22.039 1 C8 bmse000835 1 8 1 1 1 C2 C 13 21.867 1 C8 bmse000835 1 9 1 1 1 C3 C 13 22.296 1 C9 bmse000835 1 10 1 1 1 C3 C 13 22.203 1 C9 bmse000835 1 11 1 1 1 C3 C 13 22.039 1 C9 bmse000835 1 12 1 1 1 C3 C 13 21.867 1 C9 bmse000835 1 13 1 1 1 C8 C 13 164.580 1 C10 bmse000835 1 14 1 1 1 C8 C 13 164.353 1 C10 bmse000835 1 15 1 1 1 C8 C 13 164.272 1 C10 bmse000835 1 16 1 1 1 C8 C 13 163.945 1 C10 bmse000835 1 17 1 1 1 C4 C 13 34.919 1 C11 bmse000835 1 18 1 1 1 C4 C 13 34.868 1 C11 bmse000835 1 19 1 1 1 C4 C 13 34.759 1 C11 bmse000835 1 20 1 1 1 C7 C 13 165.270 1 C12 bmse000835 1 21 1 1 1 C7 C 13 165.033 1 C12 bmse000835 1 22 1 1 1 C7 C 13 164.947 1 C12 bmse000835 1 23 1 1 1 C7 C 13 164.690 1 C12 bmse000835 1 24 1 1 1 C1 C 13 14.798 1 C13 bmse000835 1 25 1 1 1 C1 C 13 14.576 1 C13 bmse000835 1 26 1 1 1 C1 C 13 14.338 1 C13 bmse000835 1 27 1 1 1 C1 C 13 14.218 1 C13 bmse000835 1 28 1 1 1 C6 C 13 168.779 1 C14 bmse000835 1 29 1 1 1 C6 C 13 168.055 1 C14 bmse000835 1 30 1 1 1 C6 C 13 168.009 1 C14 bmse000835 1 31 1 1 1 C6 C 13 167.416 1 C14 bmse000835 1 32 1 1 1 H26 H 1 4.012 1 H15 bmse000835 1 33 1 1 1 H20 H 1 1.089 4 H17 bmse000835 1 34 1 1 1 H19 H 1 1.089 4 H18 bmse000835 1 35 1 1 1 H18 H 1 1.089 4 H19 bmse000835 1 36 1 1 1 H23 H 1 1.089 4 H20 bmse000835 1 37 1 1 1 H22 H 1 1.089 4 H21 bmse000835 1 38 1 1 1 H21 H 1 1.089 4 H22 bmse000835 1 39 1 1 1 H24 H 1 3.234 1 H23 bmse000835 1 40 1 1 1 H25 H 1 3.234 1 H24 bmse000835 1 41 1 1 1 H15 H 1 1.089 4 H26 bmse000835 1 42 1 1 1 H16 H 1 1.089 4 H27 bmse000835 1 43 1 1 1 H17 H 1 1.089 4 H28 bmse000835 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 33 bmse000835 1 1 34 bmse000835 1 1 35 bmse000835 1 1 36 bmse000835 1 1 37 bmse000835 1 1 38 bmse000835 1 1 41 bmse000835 1 1 42 bmse000835 1 1 43 bmse000835 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 bmse000835 _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 3 _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 bmse000835 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 bmse000835 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000835 1 2 bmse000835 1 3 bmse000835 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 bmse000835 1 2 2 0.5 integration bmse000835 1 3 9 0.5 integration bmse000835 1 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 4.012 bmse000835 1 2 1 3.234 bmse000835 1 3 1 1.089 bmse000835 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 4.012 1 1 1 1 H26 bmse000835 1 2 1 3.234 1 1 1 1 H24 bmse000835 1 2 1 3.234 1 1 1 1 H25 bmse000835 1 3 1 1.089 1 1 1 1 H20 bmse000835 1 3 1 1.089 1 1 1 1 H19 bmse000835 1 3 1 1.089 1 1 1 1 H18 bmse000835 1 3 1 1.089 1 1 1 1 H23 bmse000835 1 3 1 1.089 1 1 1 1 H22 bmse000835 1 3 1 1.089 1 1 1 1 H21 bmse000835 1 3 1 1.089 1 1 1 1 H15 bmse000835 1 3 1 1.089 1 1 1 1 H16 bmse000835 1 3 1 1.089 1 1 1 1 H17 bmse000835 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000835 1 2 bmse000835 1 3 bmse000835 1 4 bmse000835 1 5 bmse000835 1 6 bmse000835 1 7 bmse000835 1 8 bmse000835 1 9 bmse000835 1 10 bmse000835 1 11 bmse000835 1 12 bmse000835 1 13 bmse000835 1 14 bmse000835 1 15 bmse000835 1 16 bmse000835 1 17 bmse000835 1 18 bmse000835 1 19 bmse000835 1 20 bmse000835 1 21 bmse000835 1 22 bmse000835 1 23 bmse000835 1 24 bmse000835 1 25 bmse000835 1 26 bmse000835 1 27 bmse000835 1 28 bmse000835 1 29 bmse000835 1 30 bmse000835 1 31 bmse000835 1 32 bmse000835 1 33 bmse000835 1 34 bmse000835 1 35 bmse000835 1 36 bmse000835 1 37 bmse000835 1 38 bmse000835 1 39 bmse000835 1 40 bmse000835 1 41 bmse000835 1 42 bmse000835 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 10599391 Height bmse000835 1 2 19048592 Height bmse000835 1 3 10584287 Height bmse000835 1 4 18635478 Height bmse000835 1 5 23342364 Height bmse000835 1 6 11653671 Height bmse000835 1 7 10779203 Height bmse000835 1 8 14235267 Height bmse000835 1 9 10620540 Height bmse000835 1 10 9589235 Height bmse000835 1 11 9091040 Height bmse000835 1 12 1056381 Height bmse000835 1 13 2909721 Height bmse000835 1 14 1964439 Height bmse000835 1 15 3459848 Height bmse000835 1 16 2541196 Height bmse000835 1 17 9135711 Height bmse000835 1 18 17204028 Height bmse000835 1 19 20804758 Height bmse000835 1 20 18494214 Height bmse000835 1 21 13203659 Height bmse000835 1 22 7866858 Height bmse000835 1 23 3610345 Height bmse000835 1 24 257895776 Height bmse000835 1 25 8404106 Height bmse000835 1 26 29515998 Height bmse000835 1 27 39328004 Height bmse000835 1 28 38213352 Height bmse000835 1 29 41653972 Height bmse000835 1 30 46466496 Height bmse000835 1 31 34625756 Height bmse000835 1 32 10144480 Height bmse000835 1 33 23380766 Height bmse000835 1 34 214181744 Height bmse000835 1 35 222019408 Height bmse000835 1 36 232954976 Height bmse000835 1 37 275933344 Height bmse000835 1 38 95253768 Height bmse000835 1 39 72961568 Height bmse000835 1 40 75308112 Height bmse000835 1 41 37275664 Height bmse000835 1 42 36589980 Height bmse000835 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 7.816 bmse000835 1 2 1 7.806 bmse000835 1 3 1 7.795 bmse000835 1 4 1 7.762 bmse000835 1 5 1 7.746 bmse000835 1 6 1 7.733 bmse000835 1 7 1 7.681 bmse000835 1 8 1 7.672 bmse000835 1 9 1 7.656 bmse000835 1 10 1 7.644 bmse000835 1 11 1 7.628 bmse000835 1 12 1 7.463 bmse000835 1 13 1 7.438 bmse000835 1 14 1 7.422 bmse000835 1 15 1 4.063 bmse000835 1 16 1 4.050 bmse000835 1 17 1 4.037 bmse000835 1 18 1 4.024 bmse000835 1 19 1 4.010 bmse000835 1 20 1 3.997 bmse000835 1 21 1 3.985 bmse000835 1 22 1 3.970 bmse000835 1 23 1 3.957 bmse000835 1 24 1 3.357 bmse000835 1 25 1 3.279 bmse000835 1 26 1 3.265 bmse000835 1 27 1 3.251 bmse000835 1 28 1 3.239 bmse000835 1 29 1 3.233 bmse000835 1 30 1 3.220 bmse000835 1 31 1 3.206 bmse000835 1 32 1 3.193 bmse000835 1 33 1 2.509 bmse000835 1 34 1 1.127 bmse000835 1 35 1 1.115 bmse000835 1 36 1 1.101 bmse000835 1 37 1 1.088 bmse000835 1 38 1 1.075 bmse000835 1 39 1 1.067 bmse000835 1 40 1 1.063 bmse000835 1 41 1 1.051 bmse000835 1 42 1 1.048 bmse000835 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 bmse000835 _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 5 _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 bmse000835 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 bmse000835 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000835 2 2 bmse000835 2 3 bmse000835 2 4 bmse000835 2 5 bmse000835 2 6 bmse000835 2 7 bmse000835 2 8 bmse000835 2 9 bmse000835 2 10 bmse000835 2 11 bmse000835 2 12 bmse000835 2 13 bmse000835 2 14 bmse000835 2 15 bmse000835 2 16 bmse000835 2 17 bmse000835 2 18 bmse000835 2 19 bmse000835 2 20 bmse000835 2 21 bmse000835 2 22 bmse000835 2 23 bmse000835 2 24 bmse000835 2 25 bmse000835 2 26 bmse000835 2 27 bmse000835 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 1 168.779 bmse000835 2 2 1 168.055 bmse000835 2 3 1 168.009 bmse000835 2 4 1 167.416 bmse000835 2 5 1 165.270 bmse000835 2 6 1 165.033 bmse000835 2 7 1 164.947 bmse000835 2 8 1 164.690 bmse000835 2 9 1 164.580 bmse000835 2 10 1 164.353 bmse000835 2 11 1 164.272 bmse000835 2 12 1 163.945 bmse000835 2 13 1 41.897 bmse000835 2 14 1 41.719 bmse000835 2 15 1 41.624 bmse000835 2 16 1 41.530 bmse000835 2 17 1 34.919 bmse000835 2 18 1 34.868 bmse000835 2 19 1 34.759 bmse000835 2 20 1 22.296 bmse000835 2 21 1 22.203 bmse000835 2 22 1 22.039 bmse000835 2 23 1 21.867 bmse000835 2 24 1 14.798 bmse000835 2 25 1 14.576 bmse000835 2 26 1 14.338 bmse000835 2 27 1 14.218 bmse000835 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 1 168.779 1 1 1 1 C6 bmse000835 2 2 1 168.055 1 1 1 1 C6 bmse000835 2 3 1 168.009 1 1 1 1 C6 bmse000835 2 4 1 167.416 1 1 1 1 C6 bmse000835 2 5 1 165.270 1 1 1 1 C7 bmse000835 2 6 1 165.033 1 1 1 1 C7 bmse000835 2 7 1 164.947 1 1 1 1 C7 bmse000835 2 8 1 164.690 1 1 1 1 C7 bmse000835 2 9 1 164.580 1 1 1 1 C8 bmse000835 2 10 1 164.353 1 1 1 1 C8 bmse000835 2 11 1 164.272 1 1 1 1 C8 bmse000835 2 12 1 163.945 1 1 1 1 C8 bmse000835 2 13 1 41.897 1 1 1 1 C5 bmse000835 2 14 1 41.719 1 1 1 1 C5 bmse000835 2 15 1 41.624 1 1 1 1 C5 bmse000835 2 16 1 41.530 1 1 1 1 C5 bmse000835 2 17 1 34.919 1 1 1 1 C4 bmse000835 2 18 1 34.868 1 1 1 1 C4 bmse000835 2 19 1 34.759 1 1 1 1 C4 bmse000835 2 20 1 22.296 1 1 1 1 C2 bmse000835 2 20 1 22.296 1 1 1 1 C3 bmse000835 2 21 1 22.203 1 1 1 1 C2 bmse000835 2 21 1 22.203 1 1 1 1 C3 bmse000835 2 22 1 22.039 1 1 1 1 C2 bmse000835 2 22 1 22.039 1 1 1 1 C3 bmse000835 2 23 1 21.867 1 1 1 1 C2 bmse000835 2 23 1 21.867 1 1 1 1 C3 bmse000835 2 24 1 14.798 1 1 1 1 C1 bmse000835 2 25 1 14.576 1 1 1 1 C1 bmse000835 2 26 1 14.338 1 1 1 1 C1 bmse000835 2 27 1 14.218 1 1 1 1 C1 bmse000835 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000835 2 2 bmse000835 2 3 bmse000835 2 4 bmse000835 2 5 bmse000835 2 6 bmse000835 2 7 bmse000835 2 8 bmse000835 2 9 bmse000835 2 10 bmse000835 2 11 bmse000835 2 12 bmse000835 2 13 bmse000835 2 14 bmse000835 2 15 bmse000835 2 16 bmse000835 2 17 bmse000835 2 18 bmse000835 2 19 bmse000835 2 20 bmse000835 2 21 bmse000835 2 22 bmse000835 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 31804522 Height bmse000835 2 2 36832856 Height bmse000835 2 3 81269016 Height bmse000835 2 4 51345136 Height bmse000835 2 5 91559752 Height bmse000835 2 6 49891344 Height bmse000835 2 7 44543356 Height bmse000835 2 8 109408936 Height bmse000835 2 9 46312028 Height bmse000835 2 10 166629456 Height bmse000835 2 11 77543928 Height bmse000835 2 12 76045576 Height bmse000835 2 13 182308544 Height bmse000835 2 14 85821024 Height bmse000835 2 15 100001088 Height bmse000835 2 16 36437160 Height bmse000835 2 17 147624688 Height bmse000835 2 18 177421504 Height bmse000835 2 19 425448960 Height bmse000835 2 20 93224600 Height bmse000835 2 21 97469688 Height bmse000835 2 22 172499824 Height bmse000835 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 1 168.077 bmse000835 2 2 1 168.031 bmse000835 2 3 1 167.438 bmse000835 2 4 1 165.292 bmse000835 2 5 1 165.049 bmse000835 2 6 1 164.713 bmse000835 2 7 1 164.601 bmse000835 2 8 1 164.372 bmse000835 2 9 1 163.967 bmse000835 2 10 1 41.914 bmse000835 2 11 1 41.737 bmse000835 2 12 1 41.549 bmse000835 2 13 1 34.936 bmse000835 2 14 1 34.886 bmse000835 2 15 1 34.777 bmse000835 2 16 1 22.308 bmse000835 2 17 1 22.212 bmse000835 2 18 1 22.055 bmse000835 2 19 1 21.884 bmse000835 2 20 1 14.594 bmse000835 2 21 1 14.354 bmse000835 2 22 1 14.227 bmse000835 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 bmse000835 _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 6 _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 bmse000835 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 bmse000835 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000835 3 2 bmse000835 3 3 bmse000835 3 4 bmse000835 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 41.897 bmse000835 3 2 1 41.719 bmse000835 3 3 1 41.624 bmse000835 3 4 1 41.530 bmse000835 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 41.897 1 1 1 1 C5 bmse000835 3 2 1 41.719 1 1 1 1 C5 bmse000835 3 3 1 41.624 1 1 1 1 C5 bmse000835 3 4 1 41.530 1 1 1 1 C5 bmse000835 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 bmse000835 _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 7 _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' 20161.2903225806 bmse000835 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 bmse000835 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000835 4 2 bmse000835 4 3 bmse000835 4 4 bmse000835 4 5 bmse000835 4 6 bmse000835 4 7 bmse000835 4 8 bmse000835 4 9 bmse000835 4 10 bmse000835 4 11 bmse000835 4 12 bmse000835 4 13 bmse000835 4 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 41.897 bmse000835 4 2 1 41.720 bmse000835 4 3 1 41.531 bmse000835 4 4 1 34.920 bmse000835 4 5 1 34.869 bmse000835 4 6 1 34.759 bmse000835 4 7 1 22.297 bmse000835 4 8 1 22.204 bmse000835 4 9 1 22.039 bmse000835 4 10 1 21.867 bmse000835 4 11 1 14.577 bmse000835 4 12 1 14.339 bmse000835 4 13 1 14.219 bmse000835 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 41.897 1 1 1 1 bmse000835 4 2 1 41.720 1 1 1 1 bmse000835 4 3 1 41.531 1 1 1 1 bmse000835 4 4 1 34.920 1 1 1 1 bmse000835 4 5 1 34.869 1 1 1 1 bmse000835 4 6 1 34.759 1 1 1 1 bmse000835 4 7 1 22.297 1 1 1 1 bmse000835 4 8 1 22.204 1 1 1 1 bmse000835 4 9 1 22.039 1 1 1 1 bmse000835 4 10 1 21.867 1 1 1 1 bmse000835 4 11 1 14.577 1 1 1 1 bmse000835 4 12 1 14.339 1 1 1 1 bmse000835 4 13 1 14.219 1 1 1 1 bmse000835 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 bmse000835 _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 8 _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 bmse000835 5 2 C 13 'Full C' 20819.9001010167 bmse000835 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 bmse000835 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000835 5 2 bmse000835 5 3 bmse000835 5 4 bmse000835 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 4.004 1JCH bmse000835 5 1 2 41.885 1JCH bmse000835 5 2 1 3.230 1JCH bmse000835 5 2 2 34.967 1JCH bmse000835 5 3 1 1.101 1JCH bmse000835 5 3 2 22.197 1JCH bmse000835 5 4 1 1.073 1JCH bmse000835 5 4 2 14.343 1JCH bmse000835 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 4.004 1 1 1 1 H26 bmse000835 5 1 2 41.885 1 1 1 1 C5 bmse000835 5 2 1 3.230 1 1 1 1 H24 bmse000835 5 2 1 3.230 1 1 1 1 H25 bmse000835 5 2 2 34.967 1 1 1 1 C4 bmse000835 5 3 1 1.101 1 1 1 1 H20 bmse000835 5 3 1 1.101 1 1 1 1 H19 bmse000835 5 3 1 1.101 1 1 1 1 H18 bmse000835 5 3 1 1.101 1 1 1 1 H23 bmse000835 5 3 1 1.101 1 1 1 1 H22 bmse000835 5 3 1 1.101 1 1 1 1 H21 bmse000835 5 3 2 22.197 1 1 1 1 C2 bmse000835 5 3 2 22.197 1 1 1 1 C3 bmse000835 5 4 1 1.073 1 1 1 1 H15 bmse000835 5 4 1 1.073 1 1 1 1 H16 bmse000835 5 4 1 1.073 1 1 1 1 H17 bmse000835 5 4 2 14.343 1 1 1 1 C1 bmse000835 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 bmse000835 _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 9 _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 bmse000835 6 2 C 13 'Full C' 27916.7751765283 bmse000835 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 bmse000835 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000835 6 2 bmse000835 6 3 bmse000835 6 4 bmse000835 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 4.014 LR bmse000835 6 1 2 22.013 LR bmse000835 6 2 1 3.238 LR bmse000835 6 2 2 14.366 LR bmse000835 6 3 1 4.017 LR bmse000835 6 3 2 164.286 LR bmse000835 6 4 1 3.251 LR bmse000835 6 4 2 165.061 LR bmse000835 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 4.014 1 1 1 1 H26 bmse000835 6 1 2 22.013 1 1 1 1 C2 bmse000835 6 1 2 22.013 1 1 1 1 C3 bmse000835 6 2 1 3.238 1 1 1 1 H24 bmse000835 6 2 1 3.238 1 1 1 1 H25 bmse000835 6 2 2 14.366 1 1 1 1 C1 bmse000835 6 3 1 4.017 1 1 1 1 H26 bmse000835 6 3 2 164.286 1 1 1 1 C8 bmse000835 6 4 1 3.251 1 1 1 1 H24 bmse000835 6 4 1 3.251 1 1 1 1 H25 bmse000835 6 4 2 165.061 1 1 1 1 C7 bmse000835 6 stop_ save_