data_bmse000974 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000974 _Entry.Title tropine _Entry.Version_type update _Entry.Submission_date 2012-06-11 _Entry.Accession_date 2012-06-11 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-06-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000974 _Entry.BMRB_internal_directory_name tropine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000974 2 Mark Anderson E. bmse000974 3 John Markley L. bmse000974 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 bmse000974 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000974 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000974 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 bmse000974 '1H chemical shifts' 23 bmse000974 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-06-12 2012-06-11 original BMRB 'Original spectra from MMC' bmse000974 2 . . 2012-07-12 2012-06-11 update BMRB 'Added 1H_2 to experiments' bmse000974 3 . . 2012-07-12 2012-06-11 update BMRB 'removed existing spectral peaks' bmse000974 4 . . 2012-07-12 2012-06-11 update BMRB 'Updating transitions; fixed peak description' bmse000974 5 . . 2012-07-24 2012-06-11 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000974 6 . . 2012-09-12 2012-06-11 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000974 7 . . 2012-09-12 2012-06-11 update BMRB 'removed existing assignments, existing spectral peaks' bmse000974 8 . . 2012-09-12 2012-06-11 update BMRB 'Fixed type in assignments file. No H116!' bmse000974 9 . . 2012-09-13 2012-06-11 update BMRB 'Added PubChem SID 144080975 to database loop' bmse000974 10 . . 2012-09-18 2012-06-11 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000974 11 . . 2012-10-17 2012-06-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000974 12 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000974 13 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000974 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000974 _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. bmse000974 1 2 T. Barrett T. ? bmse000974 1 3 D. Benson D. A. bmse000974 1 4 S. Bryant S. H. bmse000974 1 5 K. Canese K. ? bmse000974 1 6 V. Chetvenin V. ? bmse000974 1 7 D. Church D. M. bmse000974 1 8 M. DiCuccio M. ? bmse000974 1 9 R. Edgar R. ? bmse000974 1 10 S. Federhen S. ? bmse000974 1 11 L. Geer L. Y. bmse000974 1 12 W. Helmberg W. ? bmse000974 1 13 Y. Kapustin Y. ? bmse000974 1 14 D. Kenton D. L. bmse000974 1 15 O. Khovayko O. ? bmse000974 1 16 D. Lipman D. J. bmse000974 1 17 T. Madden T. L. bmse000974 1 18 D. Maglott D. R. bmse000974 1 19 J. Ostell J. ? bmse000974 1 20 K. Pruitt K. D. bmse000974 1 21 G. Schuler G. D. bmse000974 1 22 L. Schriml L. M. bmse000974 1 23 E. Sequeira E. ? bmse000974 1 24 S. Sherry S. T. bmse000974 1 25 K. Sirotkin K. ? bmse000974 1 26 A. Souvorov A. ? bmse000974 1 27 G. Starchenko G. ? bmse000974 1 28 T. Suzek T. O. bmse000974 1 29 R. Tatusov R. ? bmse000974 1 30 T. Tatusova T. A. bmse000974 1 31 L. Bagner L. ? bmse000974 1 32 E. Yaschenko E. ? bmse000974 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000974 _Assembly.ID 1 _Assembly.Name Tropine _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 Tropine 1 $Tropine yes native no no bmse000974 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Tropine _Entity.Sf_category entity _Entity.Sf_framecode Tropine _Entity.Entry_ID bmse000974 _Entity.ID 1 _Entity.Name Tropine _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 bmse000974 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 bmse000974 _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 $Tropine 'not applicable' bmse000974 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 bmse000974 _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 $Tropine 'chemical synthesis' bmse000974 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 bmse000974 _Chem_comp.ID 1 _Chem_comp.Name Tropine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000974 _Chem_comp.InChI_code InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8- _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O' _Chem_comp.Formula_weight 141.2108 _Chem_comp.Formula_mono_iso_wt_nat 141.1153641088 _Chem_comp.Formula_mono_iso_wt_13C 149.1422028112 _Chem_comp.Formula_mono_iso_wt_15N 142.112399002 _Chem_comp.Formula_mono_iso_wt_13C_15N 150.1392377044 _Chem_comp.Image_file_name bmse000974.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000974.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 Tropine synonym bmse000974 1 Tropanol synonym bmse000974 1 3-Tropanol synonym bmse000974 1 endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol synonym bmse000974 1 2,3-Dihydro-3alpha-hydroxy-8-methylnortropidine synonym bmse000974 1 2,3-Dihydro-3alpha-hydroxytropidine synonym bmse000974 1 3-alpha-Tropanol synonym bmse000974 1 N-Methyl-8-azabicyclo[3.2.1]octan-3-ol synonym bmse000974 1 endo-8-Methyl-8-azabicyclo(3.2.1)octan-3-ol synonym bmse000974 1 '8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, endo-' synonym bmse000974 1 3alpha-Tropanol synonym bmse000974 1 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol synonym bmse000974 1 '1alphaH,5alphaH-Tropan-3alpha-ol (8CI)' synonym bmse000974 1 '8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, (3-endo)-' synonym bmse000974 1 '8-Azabicyclo(3.2.1)octanol, 8-methyl-' synonym bmse000974 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/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3 INCHI na na bmse000974 1 InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8- INCHI ALATIS 3.003 bmse000974 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 8-methyl-8-azabicyclo[3.2.1]octan-3-ol PUBCHEM_IUPAC_NAME bmse000974 1 8-methyl-8-azabicyclo[3.2.1]octan-3-ol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000974 1 8-methyl-8-azabicyclo[3.2.1]octan-3-ol PUBCHEM_IUPAC_OPENEYE_NAME bmse000974 1 8-methyl-8-azabicyclo[3.2.1]octan-3-ol PUBCHEM_IUPAC_CAS_NAME bmse000974 1 8-methyl-8-azabicyclo[3.2.1]octan-3-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000974 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CN1C2CCC1CC(C2)O bmse000974 1 isomeric CN1C2CCC1CC(C2)O bmse000974 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 O10 O 2.5369 -2.0755 1 bmse000974 1 N9 N 5.3739 1.2095 2 bmse000974 1 C7 C 6.1105 0.2268 3 bmse000974 1 C6 C 5.8517 -0.7391 4 bmse000974 1 C3 C 7.9424 -0.5320 5 bmse000974 1 C2 C 7.6836 -1.4979 6 bmse000974 1 C4 C 4.3165 -1.9822 7 bmse000974 1 C5 C 3.5075 -0.5810 8 bmse000974 1 C8 C 3.4030 -1.5755 9 bmse000974 1 C1 C 4.8739 2.0755 10 bmse000974 1 H22 H 5.9406 -1.3527 11 bmse000974 1 H23 H 6.0820 -0.3925 12 bmse000974 1 H16 H 8.5337 -0.7184 13 bmse000974 1 H17 H 8.1545 0.0506 14 bmse000974 1 H14 H 7.4716 -2.0805 15 bmse000974 1 H15 H 8.2749 -1.6843 16 bmse000974 1 H18 H 3.9788 -2.5022 17 bmse000974 1 H19 H 4.7773 -2.3971 18 bmse000974 1 H20 H 3.4052 0.0305 19 bmse000974 1 H21 H 2.8878 -0.5999 20 bmse000974 1 H24 H 2.8830 -1.2378 21 bmse000974 1 H11 H 5.4108 2.3855 22 bmse000974 1 H13 H 4.5639 2.6124 23 bmse000974 1 H12 H 4.3369 1.7655 24 bmse000974 1 H25 H 2.0000 -1.7655 25 bmse000974 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O10 O1 BMRB bmse000974 1 N9 N2 BMRB bmse000974 1 C7 C3 BMRB bmse000974 1 C6 C4 BMRB bmse000974 1 C3 C5 BMRB bmse000974 1 C2 C6 BMRB bmse000974 1 C4 C7 BMRB bmse000974 1 C5 C8 BMRB bmse000974 1 C8 C9 BMRB bmse000974 1 C1 C10 BMRB bmse000974 1 H22 H11 BMRB bmse000974 1 H23 H12 BMRB bmse000974 1 H16 H13 BMRB bmse000974 1 H17 H14 BMRB bmse000974 1 H14 H15 BMRB bmse000974 1 H15 H16 BMRB bmse000974 1 H18 H17 BMRB bmse000974 1 H19 H18 BMRB bmse000974 1 H20 H19 BMRB bmse000974 1 H21 H20 BMRB bmse000974 1 H24 H21 BMRB bmse000974 1 H11 H22 BMRB bmse000974 1 H13 H23 BMRB bmse000974 1 H12 H24 BMRB bmse000974 1 H25 H25 BMRB bmse000974 1 O10 O10 ALATIS bmse000974 1 N9 N9 ALATIS bmse000974 1 C7 C7 ALATIS bmse000974 1 C6 C6 ALATIS bmse000974 1 C3 C3 ALATIS bmse000974 1 C2 C2 ALATIS bmse000974 1 C4 C4 ALATIS bmse000974 1 C5 C5 ALATIS bmse000974 1 C8 C8 ALATIS bmse000974 1 C1 C1 ALATIS bmse000974 1 H22 H22 ALATIS bmse000974 1 H23 H23 ALATIS bmse000974 1 H16 H16 ALATIS bmse000974 1 H17 H17 ALATIS bmse000974 1 H14 H14 ALATIS bmse000974 1 H15 H15 ALATIS bmse000974 1 H18 H18 ALATIS bmse000974 1 H19 H19 ALATIS bmse000974 1 H20 H20 ALATIS bmse000974 1 H21 H21 ALATIS bmse000974 1 H24 H24 ALATIS bmse000974 1 H11 H11 ALATIS bmse000974 1 H13 H13 ALATIS bmse000974 1 H12 H12 ALATIS bmse000974 1 H25 H25 ALATIS bmse000974 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 O10 C8 bmse000974 1 2 covalent SING O10 H25 bmse000974 1 3 covalent SING N9 C7 bmse000974 1 4 covalent SING N9 C6 bmse000974 1 5 covalent SING N9 C1 bmse000974 1 6 covalent SING C7 C3 bmse000974 1 7 covalent SING C7 C5 bmse000974 1 8 covalent SING C7 H23 bmse000974 1 9 covalent SING C6 C2 bmse000974 1 10 covalent SING C6 C4 bmse000974 1 11 covalent SING C6 H22 bmse000974 1 12 covalent SING C3 C2 bmse000974 1 13 covalent SING C3 H16 bmse000974 1 14 covalent SING C3 H17 bmse000974 1 15 covalent SING C2 H14 bmse000974 1 16 covalent SING C2 H15 bmse000974 1 17 covalent SING C4 C8 bmse000974 1 18 covalent SING C4 H18 bmse000974 1 19 covalent SING C4 H19 bmse000974 1 20 covalent SING C5 C8 bmse000974 1 21 covalent SING C5 H20 bmse000974 1 22 covalent SING C5 H21 bmse000974 1 23 covalent SING C8 H24 bmse000974 1 24 covalent SING C1 H11 bmse000974 1 25 covalent SING C1 H13 bmse000974 1 26 covalent SING C1 H12 bmse000974 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 144080975 sid Tropine 'matching entry' bmse000974 1 yes PubChem 8424 cid Tropine 'matching entry' bmse000974 1 yes CAS 120-29-6 ? Tropine 'matching entry' bmse000974 1 yes MMCD cq_00493 ? Tropine 'matching entry' bmse000974 1 no PubChem 134974889 sid Tropine 'matching entry' bmse000974 1 no PubChem 10363712 sid Tropine 'matching entry' bmse000974 1 no PubChem 10505443 sid Tropine 'matching entry' bmse000974 1 no PubChem 49760545 sid Tropine 'matching entry' bmse000974 1 no PubChem 3994 sid Tropine 'matching entry' bmse000974 1 no PubChem 24889907 sid Tropine 'matching entry' bmse000974 1 no 'CAS Registry' 120-29-6 'registry number' Tropine 'matching entry' bmse000974 1 no 'CAS Registry' 28390-68-3 'registry number' Tropine 'matching entry' bmse000974 1 no Sigma-Aldrich 93550_FLUKA ? Tropine 'matching entry' bmse000974 1 no ChemIDplus 0000120296 ? Tropine 'matching entry' bmse000974 1 no EINECS 204-384-2 ? Tropine 'matching entry' bmse000974 1 no NMRShiftDB 20142310 ? Tropine 'matching entry' bmse000974 1 no KEGG C00729 'compound ID' Tropine 'matching entry' bmse000974 1 no 'Beilstein Handbook Reference' 5-21-01-00219 ? Tropine 'matching entry' bmse000974 1 no 'NIST Chemistry WebBook' 2251687233 ? Tropine 'matching entry' bmse000974 1 no NIST 2251687233 ? Tropine 'matching entry' bmse000974 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 bmse000974 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000974 _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 Tropine 'natural abundance' 1 $Tropine Solute 100 mM aldrich Tropine bmse000974 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000974 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000974 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000974 _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 Tropine 'natural abundance' 1 $Tropine Solute 2 mM aldrich Tropine bmse000974 2 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000974 2 3 TMS ? ? ? Reference 0.001 mM ? ? bmse000974 2 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 bmse000974 _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 bmse000974 1 temperature 298 K bmse000974 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000974 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000974 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000974 1 Processing bmse000974 1 'Data analysis' bmse000974 1 'Peak picking' bmse000974 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 bmse000974 _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 bmse000974 _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, 2.0 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000974 1 2 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000974 1 3 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000974 1 4 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000974 1 5 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000974 1 6 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000974 1 7 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000974 1 8 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000974 1 9 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000974 1 10 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000974 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000974 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_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000974 1 1 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000974 1 1 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000974 1 1 02.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000974 1 2 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000974 1 2 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000974 1 2 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000974 1 2 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000974 1 3 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000974 1 3 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000974 1 3 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000974 1 4 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000974 1 4 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000974 1 4 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000974 1 5 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000974 1 5 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000974 1 5 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000974 1 6 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000974 1 6 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000974 1 6 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000974 1 7 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000974 1 7 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000974 1 7 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000974 1 8 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000974 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000974 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000974 1 9 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000974 1 9 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000974 1 9 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000974 1 10 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000974 1 10 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000974 1 10 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000974 1 11 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000974 1 11 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000974 1 11 01.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000974 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 bmse000974 _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 bmse000974 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000974 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 bmse000974 _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, 2.0 mM' 1 $sample_1 bmse000974 1 2 '1D 1H' 1 $sample_1 bmse000974 1 3 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000974 1 4 '1D 13C' 1 $sample_1 bmse000974 1 5 '1D DEPT90' 1 $sample_1 bmse000974 1 6 '1D DEPT135' 1 $sample_1 bmse000974 1 7 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000974 1 8 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000974 1 9 '2D [1H,1H]-COSY' 1 $sample_1 bmse000974 1 10 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000974 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000974 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 bmse000974 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 59.986 1 C3 bmse000974 1 2 1 1 1 C6 C 13 59.986 1 C4 bmse000974 1 3 1 1 1 C3 C 13 25.806 1 C5 bmse000974 1 4 1 1 1 C2 C 13 25.806 1 C6 bmse000974 1 5 1 1 1 C4 C 13 39.645 1 C7 bmse000974 1 6 1 1 1 C5 C 13 39.645 1 C8 bmse000974 1 7 1 1 1 C8 C 13 64.504 1 C9 bmse000974 1 8 1 1 1 C1 C 13 40.546 1 C10 bmse000974 1 9 1 1 1 H22 H 1 3.083 1 H11 bmse000974 1 10 1 1 1 H23 H 1 3.083 1 H12 bmse000974 1 11 1 1 1 H16 H 1 1.995 4 H13 bmse000974 1 12 1 1 1 H16 H 1 2.070 4 H13 bmse000974 1 13 1 1 1 H17 H 1 1.995 4 H14 bmse000974 1 14 1 1 1 H17 H 1 2.070 4 H14 bmse000974 1 15 1 1 1 H14 H 1 1.995 4 H15 bmse000974 1 16 1 1 1 H14 H 1 2.070 4 H15 bmse000974 1 17 1 1 1 H15 H 1 1.995 4 H16 bmse000974 1 18 1 1 1 H15 H 1 2.070 4 H16 bmse000974 1 19 1 1 1 H18 H 1 1.670 4 H17 bmse000974 1 20 1 1 1 H18 H 1 2.070 4 H17 bmse000974 1 21 1 1 1 H19 H 1 1.670 4 H18 bmse000974 1 22 1 1 1 H19 H 1 2.070 4 H18 bmse000974 1 23 1 1 1 H20 H 1 1.670 4 H19 bmse000974 1 24 1 1 1 H20 H 1 2.070 4 H19 bmse000974 1 25 1 1 1 H21 H 1 1.670 4 H20 bmse000974 1 26 1 1 1 H21 H 1 2.070 4 H20 bmse000974 1 27 1 1 1 H24 H 1 4.025 1 H21 bmse000974 1 28 1 1 1 H11 H 1 2.265 1 H22 bmse000974 1 29 1 1 1 H13 H 1 2.265 1 H23 bmse000974 1 30 1 1 1 H12 H 1 2.265 1 H24 bmse000974 1 31 1 1 1 H25 H 1 2.265 1 H25 bmse000974 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000974 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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, 2.0 mM' _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 bmse000974 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 bmse000974 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000974 1 2 bmse000974 1 3 bmse000974 1 4 bmse000974 1 5 bmse000974 1 6 bmse000974 1 7 bmse000974 1 8 bmse000974 1 9 bmse000974 1 10 bmse000974 1 11 bmse000974 1 12 bmse000974 1 13 bmse000974 1 14 bmse000974 1 15 bmse000974 1 16 bmse000974 1 17 bmse000974 1 18 bmse000974 1 19 bmse000974 1 20 bmse000974 1 21 bmse000974 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 0.16 Height bmse000974 1 2 0.31 Height bmse000974 1 3 2.74 Height bmse000974 1 4 0.13 Height bmse000974 1 5 0.21 Height bmse000974 1 6 0.14 Height bmse000974 1 7 0.16 Height bmse000974 1 8 0.25 Height bmse000974 1 9 0.20 Height bmse000974 1 10 0.33 Height bmse000974 1 11 0.41 Height bmse000974 1 12 0.30 Height bmse000974 1 13 0.10 Height bmse000974 1 14 0.19 Height bmse000974 1 15 0.21 Height bmse000974 1 16 0.30 Height bmse000974 1 17 0.18 Height bmse000974 1 18 0.21 Height bmse000974 1 19 0.12 Height bmse000974 1 20 0.38 Height bmse000974 1 21 0.34 Height bmse000974 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 4.0360 bmse000974 1 2 1 3.0879 bmse000974 1 3 1 2.2695 bmse000974 1 4 1 2.1233 bmse000974 1 5 1 2.1147 bmse000974 1 6 1 2.1064 bmse000974 1 7 1 2.0937 bmse000974 1 8 1 2.0854 bmse000974 1 9 1 2.0774 bmse000974 1 10 1 2.0655 bmse000974 1 11 1 2.0498 bmse000974 1 12 1 2.0414 bmse000974 1 13 1 2.0330 bmse000974 1 14 1 2.0235 bmse000974 1 15 1 2.0145 bmse000974 1 16 1 2.0089 bmse000974 1 17 1 1.9991 bmse000974 1 18 1 1.9900 bmse000974 1 19 1 1.9834 bmse000974 1 20 1 1.6899 bmse000974 1 21 1 1.6612 bmse000974 1 stop_ save_ 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 bmse000974 _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 2 _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 bmse000974 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 bmse000974 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000974 2 2 bmse000974 2 3 bmse000974 2 4 bmse000974 2 5 bmse000974 2 6 bmse000974 2 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 bmse000974 2 2 2 0.5 integration bmse000974 2 3 3 0.5 integration bmse000974 2 4 4 0.5 integration bmse000974 2 5 2 0.5 integration bmse000974 2 6 3 0.5 integration bmse000974 2 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 4.025 t bmse000974 2 2 1 3.083 m bmse000974 2 3 1 2.265 s bmse000974 2 4 1 2.070 m bmse000974 2 5 1 1.995 m bmse000974 2 6 1 1.670 m bmse000974 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 4.025 1 1 1 1 H24 bmse000974 2 2 1 3.083 1 1 1 1 H22 bmse000974 2 2 1 3.083 1 1 1 1 H23 bmse000974 2 3 1 2.265 1 1 1 1 H11 bmse000974 2 3 1 2.265 1 1 1 1 H13 bmse000974 2 3 1 2.265 1 1 1 1 H12 bmse000974 2 4 1 2.070 1 1 1 1 H16 bmse000974 2 4 1 2.070 1 1 1 1 H17 bmse000974 2 4 1 2.070 1 1 1 1 H14 bmse000974 2 4 1 2.070 1 1 1 1 H15 bmse000974 2 4 1 2.070 1 1 1 1 H18 bmse000974 2 4 1 2.070 1 1 1 1 H19 bmse000974 2 4 1 2.070 1 1 1 1 H20 bmse000974 2 4 1 2.070 1 1 1 1 H21 bmse000974 2 5 1 1.995 1 1 1 1 H16 bmse000974 2 5 1 1.995 1 1 1 1 H17 bmse000974 2 5 1 1.995 1 1 1 1 H14 bmse000974 2 5 1 1.995 1 1 1 1 H15 bmse000974 2 6 1 1.670 1 1 1 1 H18 bmse000974 2 6 1 1.670 1 1 1 1 H19 bmse000974 2 6 1 1.670 1 1 1 1 H20 bmse000974 2 6 1 1.670 1 1 1 1 H21 bmse000974 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000974 2 2 bmse000974 2 3 bmse000974 2 4 bmse000974 2 5 bmse000974 2 6 bmse000974 2 7 bmse000974 2 8 bmse000974 2 9 bmse000974 2 10 bmse000974 2 11 bmse000974 2 12 bmse000974 2 13 bmse000974 2 14 bmse000974 2 15 bmse000974 2 16 bmse000974 2 17 bmse000974 2 18 bmse000974 2 19 bmse000974 2 20 bmse000974 2 21 bmse000974 2 22 bmse000974 2 23 bmse000974 2 24 bmse000974 2 25 bmse000974 2 26 bmse000974 2 27 bmse000974 2 28 bmse000974 2 29 bmse000974 2 30 bmse000974 2 31 bmse000974 2 32 bmse000974 2 33 bmse000974 2 34 bmse000974 2 35 bmse000974 2 36 bmse000974 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 0.55 Height bmse000974 2 2 0.88 Height bmse000974 2 3 1.07 Height bmse000974 2 4 1.05 Height bmse000974 2 5 0.87 Height bmse000974 2 6 15.00 Height bmse000974 2 7 0.52 Height bmse000974 2 8 0.80 Height bmse000974 2 9 0.55 Height bmse000974 2 10 0.89 Height bmse000974 2 11 1.65 Height bmse000974 2 12 1.69 Height bmse000974 2 13 1.50 Height bmse000974 2 14 1.57 Height bmse000974 2 15 0.81 Height bmse000974 2 16 0.42 Height bmse000974 2 17 0.35 Height bmse000974 2 18 0.32 Height bmse000974 2 19 0.29 Height bmse000974 2 20 0.28 Height bmse000974 2 21 0.46 Height bmse000974 2 22 0.45 Height bmse000974 2 23 0.39 Height bmse000974 2 24 1.05 Height bmse000974 2 25 0.70 Height bmse000974 2 26 0.67 Height bmse000974 2 27 0.51 Height bmse000974 2 28 0.72 Height bmse000974 2 29 0.74 Height bmse000974 2 30 0.46 Height bmse000974 2 31 1.35 Height bmse000974 2 32 1.35 Height bmse000974 2 33 1.09 Height bmse000974 2 34 1.02 Height bmse000974 2 35 1.18 Height bmse000974 2 36 1.15 Height bmse000974 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 4.0248 bmse000974 2 2 1 3.0895 bmse000974 2 3 1 3.0843 bmse000974 2 4 1 3.0812 bmse000974 2 5 1 3.0759 bmse000974 2 6 1 2.2648 bmse000974 2 7 1 2.1151 bmse000974 2 8 1 2.1065 bmse000974 2 9 1 2.0978 bmse000974 2 10 1 2.0862 bmse000974 2 11 1 2.0727 bmse000974 2 12 1 2.0716 bmse000974 2 13 1 2.0568 bmse000974 2 14 1 2.0554 bmse000974 2 15 1 2.0462 bmse000974 2 16 1 2.0416 bmse000974 2 17 1 2.0393 bmse000974 2 18 1 2.0279 bmse000974 2 19 1 2.0252 bmse000974 2 20 1 2.0229 bmse000974 2 21 1 2.0183 bmse000974 2 22 1 2.0159 bmse000974 2 23 1 2.0117 bmse000974 2 24 1 2.0025 bmse000974 2 25 1 1.9922 bmse000974 2 26 1 1.9909 bmse000974 2 27 1 1.9888 bmse000974 2 28 1 1.9860 bmse000974 2 29 1 1.9843 bmse000974 2 30 1 1.9775 bmse000974 2 31 1 1.6862 bmse000974 2 32 1 1.6850 bmse000974 2 33 1 1.6721 bmse000974 2 34 1 1.6672 bmse000974 2 35 1 1.6583 bmse000974 2 36 1 1.6571 bmse000974 2 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 bmse000974 _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 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 bmse000974 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 bmse000974 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000974 3 2 bmse000974 3 3 bmse000974 3 4 bmse000974 3 5 bmse000974 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 64.504 bmse000974 3 2 1 59.986 bmse000974 3 3 1 40.546 bmse000974 3 4 1 39.645 bmse000974 3 5 1 25.806 bmse000974 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 64.504 1 1 1 1 C8 bmse000974 3 2 1 59.986 1 1 1 1 C7 bmse000974 3 2 1 59.986 1 1 1 1 C6 bmse000974 3 3 1 40.546 1 1 1 1 C1 bmse000974 3 4 1 39.645 1 1 1 1 C4 bmse000974 3 4 1 39.645 1 1 1 1 C5 bmse000974 3 5 1 25.806 1 1 1 1 C3 bmse000974 3 5 1 25.806 1 1 1 1 C2 bmse000974 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000974 3 2 bmse000974 3 3 bmse000974 3 4 bmse000974 3 5 bmse000974 3 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 5.20 Height bmse000974 3 2 4.70 Height bmse000974 3 3 0.93 Height bmse000974 3 4 1.29 Height bmse000974 3 5 5.97 Height bmse000974 3 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 64.5044 bmse000974 3 2 1 59.9863 bmse000974 3 3 1 40.5456 bmse000974 3 4 1 39.6449 bmse000974 3 5 1 25.8057 bmse000974 3 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 bmse000974 _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 '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 bmse000974 4 2 C 13 'Full C' 20819.9001010167 bmse000974 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 bmse000974 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000974 4 2 bmse000974 4 3 bmse000974 4 4 bmse000974 4 5 bmse000974 4 6 bmse000974 4 7 bmse000974 4 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 4.023 1JCH bmse000974 4 1 2 65.495 1JCH bmse000974 4 2 1 3.082 1JCH bmse000974 4 2 2 60.973 1JCH bmse000974 4 3 1 2.263 1JCH bmse000974 4 3 2 41.541 1JCH bmse000974 4 4 1 2.093 1JCH bmse000974 4 4 2 40.624 1JCH bmse000974 4 5 1 1.672 1JCH bmse000974 4 5 2 40.633 1JCH bmse000974 4 6 1 2.062 1JCH bmse000974 4 6 2 26.807 1JCH bmse000974 4 7 1 1.992 1JCH bmse000974 4 7 2 26.795 1JCH bmse000974 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 4.023 1 1 1 1 H24 bmse000974 4 1 2 65.495 1 1 1 1 C8 bmse000974 4 2 1 3.082 1 1 1 1 H22 bmse000974 4 2 1 3.082 1 1 1 1 H23 bmse000974 4 2 2 60.973 1 1 1 1 C7 bmse000974 4 2 2 60.973 1 1 1 1 C6 bmse000974 4 3 1 2.263 1 1 1 1 H11 bmse000974 4 3 1 2.263 1 1 1 1 H13 bmse000974 4 3 1 2.263 1 1 1 1 H12 bmse000974 4 3 2 41.541 1 1 1 1 C1 bmse000974 4 4 1 2.093 1 1 1 1 H18 bmse000974 4 4 1 2.093 1 1 1 1 H19 bmse000974 4 4 1 2.093 1 1 1 1 H20 bmse000974 4 4 1 2.093 1 1 1 1 H21 bmse000974 4 4 2 40.624 1 1 1 1 C4 bmse000974 4 4 2 40.624 1 1 1 1 C5 bmse000974 4 5 1 1.672 1 1 1 1 H18 bmse000974 4 5 1 1.672 1 1 1 1 H19 bmse000974 4 5 1 1.672 1 1 1 1 H20 bmse000974 4 5 1 1.672 1 1 1 1 H21 bmse000974 4 5 2 40.633 1 1 1 1 C4 bmse000974 4 5 2 40.633 1 1 1 1 C5 bmse000974 4 6 1 2.062 1 1 1 1 H16 bmse000974 4 6 1 2.062 1 1 1 1 H17 bmse000974 4 6 1 2.062 1 1 1 1 H14 bmse000974 4 6 1 2.062 1 1 1 1 H15 bmse000974 4 6 2 26.807 1 1 1 1 C3 bmse000974 4 6 2 26.807 1 1 1 1 C2 bmse000974 4 7 1 1.992 1 1 1 1 H16 bmse000974 4 7 1 1.992 1 1 1 1 H17 bmse000974 4 7 1 1.992 1 1 1 1 H14 bmse000974 4 7 1 1.992 1 1 1 1 H15 bmse000974 4 7 2 26.795 1 1 1 1 C3 bmse000974 4 7 2 26.795 1 1 1 1 C2 bmse000974 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000974 4 2 bmse000974 4 3 bmse000974 4 4 bmse000974 4 5 bmse000974 4 6 bmse000974 4 7 bmse000974 4 8 bmse000974 4 9 bmse000974 4 10 bmse000974 4 11 bmse000974 4 12 bmse000974 4 13 bmse000974 4 14 bmse000974 4 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 5618.86 Height bmse000974 4 2 7243.23 Height bmse000974 4 3 12801.50 Height bmse000974 4 4 13705.28 Height bmse000974 4 5 15720.09 Height bmse000974 4 6 116854.79 Height bmse000974 4 7 117355.56 Height bmse000974 4 8 127038.33 Height bmse000974 4 9 138238.26 Height bmse000974 4 10 148316.74 Height bmse000974 4 11 223238.36 Height bmse000974 4 12 258283.77 Height bmse000974 4 13 293461.50 Height bmse000974 4 14 507283.85 Height bmse000974 4 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 2.3026 bmse000974 4 1 2 40.5212 bmse000974 4 2 1 2.0624 bmse000974 4 2 2 25.4448 bmse000974 4 3 1 3.0833 bmse000974 4 3 2 59.6878 bmse000974 4 4 1 1.9923 bmse000974 4 4 2 25.4923 bmse000974 4 5 1 2.0624 bmse000974 4 5 2 26.0630 bmse000974 4 6 1 1.6821 bmse000974 4 6 2 39.6176 bmse000974 4 7 1 2.0824 bmse000974 4 7 2 39.6176 bmse000974 4 8 1 2.1024 bmse000974 4 8 2 39.6176 bmse000974 4 9 1 1.6520 bmse000974 4 9 2 39.6176 bmse000974 4 10 1 4.0241 bmse000974 4 10 2 64.4914 bmse000974 4 11 1 1.9923 bmse000974 4 11 2 25.7777 bmse000974 4 12 1 2.0624 bmse000974 4 12 2 25.7777 bmse000974 4 13 1 3.0833 bmse000974 4 13 2 59.9732 bmse000974 4 14 1 2.2626 bmse000974 4 14 2 40.5212 bmse000974 4 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 bmse000974 _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 5 _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 bmse000974 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 bmse000974 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000974 5 2 bmse000974 5 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 64.508 bmse000974 5 2 1 59.992 bmse000974 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 64.508 1 1 1 1 C8 bmse000974 5 2 1 59.992 1 1 1 1 C7 bmse000974 5 2 1 59.992 1 1 1 1 C6 bmse000974 5 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 bmse000974 _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 6 _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 bmse000974 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 bmse000974 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000974 6 2 bmse000974 6 3 bmse000974 6 4 bmse000974 6 5 bmse000974 6 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 64.507 positive bmse000974 6 2 1 59.991 positive bmse000974 6 3 1 40.551 positive bmse000974 6 4 1 39.647 negative bmse000974 6 5 1 25.810 negative bmse000974 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 64.507 1 1 1 1 C8 bmse000974 6 2 1 59.991 1 1 1 1 C7 bmse000974 6 2 1 59.991 1 1 1 1 C6 bmse000974 6 3 1 40.551 1 1 1 1 C1 bmse000974 6 4 1 39.647 1 1 1 1 C4 bmse000974 6 4 1 39.647 1 1 1 1 C5 bmse000974 6 5 1 25.810 1 1 1 1 C3 bmse000974 6 5 1 25.810 1 1 1 1 C2 bmse000974 6 stop_ save_ save_spectral_peak_COSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_COSY _Spectral_peak_list.Entry_ID bmse000974 _Spectral_peak_list.ID 7 _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,1H]-COSY' _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' 5154.63917525773 bmse000974 7 2 H 1 'Full H' 5154.63917525774 bmse000974 7 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 bmse000974 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000974 7 2 bmse000974 7 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 4.022 bmse000974 7 1 2 2.084 bmse000974 7 2 1 2.090 bmse000974 7 2 2 4.016 bmse000974 7 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 4.022 1 1 1 1 H24 bmse000974 7 1 2 2.084 1 1 1 1 H18 bmse000974 7 1 2 2.084 1 1 1 1 H19 bmse000974 7 1 2 2.084 1 1 1 1 H20 bmse000974 7 1 2 2.084 1 1 1 1 H21 bmse000974 7 2 1 2.090 1 1 1 1 ? bmse000974 7 2 2 4.016 1 1 1 1 H24 bmse000974 7 stop_ save_