data_bmse000971 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000971 _Entry.Title 3_morpholinopropylamine _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/BMSE000971 _Entry.BMRB_internal_directory_name 3_morpholinopropylamine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000971 2 Mark Anderson E. bmse000971 3 John Markley L. bmse000971 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 bmse000971 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000971 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000971 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000971 '1H chemical shifts' 18 bmse000971 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' bmse000971 2 . . 2012-07-12 2012-06-11 update BMRB 'Added 1H_2 to experiments' bmse000971 3 . . 2012-07-12 2012-06-11 update BMRB 'removed existing spectral peaks' bmse000971 4 . . 2012-07-12 2012-06-11 update BMRB 'Updating transitions; fixed peak description' bmse000971 5 . . 2012-07-24 2012-06-11 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000971 6 . . 2012-09-12 2012-06-11 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000971 7 . . 2012-09-13 2012-06-11 update BMRB 'Added PubChem SID 144080972 to database loop' bmse000971 8 . . 2012-09-18 2012-06-11 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000971 9 . . 2012-10-17 2012-06-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000971 10 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000971 11 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000971 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000971 _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. bmse000971 1 2 T. Barrett T. ? bmse000971 1 3 D. Benson D. A. bmse000971 1 4 S. Bryant S. H. bmse000971 1 5 K. Canese K. ? bmse000971 1 6 V. Chetvenin V. ? bmse000971 1 7 D. Church D. M. bmse000971 1 8 M. DiCuccio M. ? bmse000971 1 9 R. Edgar R. ? bmse000971 1 10 S. Federhen S. ? bmse000971 1 11 L. Geer L. Y. bmse000971 1 12 W. Helmberg W. ? bmse000971 1 13 Y. Kapustin Y. ? bmse000971 1 14 D. Kenton D. L. bmse000971 1 15 O. Khovayko O. ? bmse000971 1 16 D. Lipman D. J. bmse000971 1 17 T. Madden T. L. bmse000971 1 18 D. Maglott D. R. bmse000971 1 19 J. Ostell J. ? bmse000971 1 20 K. Pruitt K. D. bmse000971 1 21 G. Schuler G. D. bmse000971 1 22 L. Schriml L. M. bmse000971 1 23 E. Sequeira E. ? bmse000971 1 24 S. Sherry S. T. bmse000971 1 25 K. Sirotkin K. ? bmse000971 1 26 A. Souvorov A. ? bmse000971 1 27 G. Starchenko G. ? bmse000971 1 28 T. Suzek T. O. bmse000971 1 29 R. Tatusov R. ? bmse000971 1 30 T. Tatusova T. A. bmse000971 1 31 L. Bagner L. ? bmse000971 1 32 E. Yaschenko E. ? bmse000971 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000971 _Assembly.ID 1 _Assembly.Name 3-Morpholinopropylamine _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 3-Morpholinopropylamine 1 $3-Morpholinopropylamine yes native no no bmse000971 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_3-Morpholinopropylamine _Entity.Sf_category entity _Entity.Sf_framecode 3-Morpholinopropylamine _Entity.Entry_ID bmse000971 _Entity.ID 1 _Entity.Name 3-Morpholinopropylamine _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 bmse000971 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 bmse000971 _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 $3-Morpholinopropylamine 'not applicable' bmse000971 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 bmse000971 _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 $3-Morpholinopropylamine 'chemical synthesis' bmse000971 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 bmse000971 _Chem_comp.ID 1 _Chem_comp.Name 3-Morpholinopropylamine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000971 _Chem_comp.InChI_code InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H16 N2 O' _Chem_comp.Formula_weight 144.21474 _Chem_comp.Formula_mono_iso_wt_nat 144.1262631461 _Chem_comp.Formula_mono_iso_wt_13C 151.1497470107 _Chem_comp.Formula_mono_iso_wt_15N 146.1203329325 _Chem_comp.Formula_mono_iso_wt_13C_15N 153.1438167971 _Chem_comp.Image_file_name bmse000971.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000971.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 3-Morpholinopropylamine synonym bmse000971 1 4-(3-Aminopropyl)morpholine synonym bmse000971 1 'Morpholine, 4-(3-aminopropyl)-' synonym bmse000971 1 4-Morpholinepropanamine synonym bmse000971 1 'Morpholine, N-(3-aminopropyl)-' synonym bmse000971 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/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2 INCHI na na bmse000971 1 InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2 INCHI ALATIS 3.003 bmse000971 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 3-morpholin-4-ylpropan-1-amine PUBCHEM_IUPAC_NAME bmse000971 1 3-morpholinopropylamine PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000971 1 3-morpholinopropan-1-amine PUBCHEM_IUPAC_OPENEYE_NAME bmse000971 1 3-(4-morpholinyl)-1-propanamine PUBCHEM_IUPAC_CAS_NAME bmse000971 1 3-morpholin-4-ylpropan-1-amine PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000971 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1COCCN1CCCN bmse000971 1 isomeric C1COCCN1CCCN bmse000971 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 4.2690 2.8100 1 bmse000971 1 N9 N 4.2690 0.8100 2 bmse000971 1 N8 N 2.5369 -2.1900 3 bmse000971 1 C4 C 5.1350 1.3100 4 bmse000971 1 C5 C 3.4030 1.3100 5 bmse000971 1 C3 C 4.2690 -0.1900 6 bmse000971 1 C6 C 5.1350 2.3100 7 bmse000971 1 C7 C 3.4030 2.3100 8 bmse000971 1 C1 C 3.4030 -0.6900 9 bmse000971 1 C2 C 3.4030 -1.6900 10 bmse000971 1 H17 H 5.3471 0.7274 11 bmse000971 1 H18 H 5.7456 1.4177 12 bmse000971 1 H19 H 2.7924 1.4177 13 bmse000971 1 H20 H 3.1909 0.7274 14 bmse000971 1 H15 H 4.4810 -0.7726 15 bmse000971 1 H16 H 4.8796 -0.0823 16 bmse000971 1 H21 H 5.7456 2.2023 17 bmse000971 1 H22 H 5.3471 2.8926 18 bmse000971 1 H23 H 3.1909 2.8926 19 bmse000971 1 H24 H 2.7924 2.2023 20 bmse000971 1 H11 H 3.1909 -0.1074 21 bmse000971 1 H12 H 2.7924 -0.7977 22 bmse000971 1 H13 H 3.6150 -2.2726 23 bmse000971 1 H14 H 4.0135 -1.5823 24 bmse000971 1 H25 H 2.5369 -2.8100 25 bmse000971 1 H26 H 2.0000 -1.8800 26 bmse000971 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 bmse000971 1 N9 N2 BMRB bmse000971 1 N8 N3 BMRB bmse000971 1 C4 C4 BMRB bmse000971 1 C5 C5 BMRB bmse000971 1 C3 C6 BMRB bmse000971 1 C6 C7 BMRB bmse000971 1 C7 C8 BMRB bmse000971 1 C1 C9 BMRB bmse000971 1 C2 C10 BMRB bmse000971 1 H17 H11 BMRB bmse000971 1 H18 H12 BMRB bmse000971 1 H19 H13 BMRB bmse000971 1 H20 H14 BMRB bmse000971 1 H15 H15 BMRB bmse000971 1 H16 H16 BMRB bmse000971 1 H21 H17 BMRB bmse000971 1 H22 H18 BMRB bmse000971 1 H23 H19 BMRB bmse000971 1 H24 H20 BMRB bmse000971 1 H11 H21 BMRB bmse000971 1 H12 H22 BMRB bmse000971 1 H13 H23 BMRB bmse000971 1 H14 H24 BMRB bmse000971 1 H25 H25 BMRB bmse000971 1 H26 H26 BMRB bmse000971 1 O10 O10 ALATIS bmse000971 1 N9 N9 ALATIS bmse000971 1 N8 N8 ALATIS bmse000971 1 C4 C4 ALATIS bmse000971 1 C5 C5 ALATIS bmse000971 1 C3 C3 ALATIS bmse000971 1 C6 C6 ALATIS bmse000971 1 C7 C7 ALATIS bmse000971 1 C1 C1 ALATIS bmse000971 1 C2 C2 ALATIS bmse000971 1 H17 H17 ALATIS bmse000971 1 H18 H18 ALATIS bmse000971 1 H19 H19 ALATIS bmse000971 1 H20 H20 ALATIS bmse000971 1 H15 H15 ALATIS bmse000971 1 H16 H16 ALATIS bmse000971 1 H21 H21 ALATIS bmse000971 1 H22 H22 ALATIS bmse000971 1 H23 H23 ALATIS bmse000971 1 H24 H24 ALATIS bmse000971 1 H11 H11 ALATIS bmse000971 1 H12 H12 ALATIS bmse000971 1 H13 H13 ALATIS bmse000971 1 H14 H14 ALATIS bmse000971 1 H25 H25 ALATIS bmse000971 1 H26 H26 ALATIS bmse000971 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 C6 bmse000971 1 2 covalent SING O10 C7 bmse000971 1 3 covalent SING N9 C4 bmse000971 1 4 covalent SING N9 C5 bmse000971 1 5 covalent SING N9 C3 bmse000971 1 6 covalent SING N8 C2 bmse000971 1 7 covalent SING N8 H25 bmse000971 1 8 covalent SING N8 H26 bmse000971 1 9 covalent SING C4 C6 bmse000971 1 10 covalent SING C4 H17 bmse000971 1 11 covalent SING C4 H18 bmse000971 1 12 covalent SING C5 C7 bmse000971 1 13 covalent SING C5 H19 bmse000971 1 14 covalent SING C5 H20 bmse000971 1 15 covalent SING C3 C1 bmse000971 1 16 covalent SING C3 H15 bmse000971 1 17 covalent SING C3 H16 bmse000971 1 18 covalent SING C6 H21 bmse000971 1 19 covalent SING C6 H22 bmse000971 1 20 covalent SING C7 H23 bmse000971 1 21 covalent SING C7 H24 bmse000971 1 22 covalent SING C1 C2 bmse000971 1 23 covalent SING C1 H11 bmse000971 1 24 covalent SING C1 H12 bmse000971 1 25 covalent SING C2 H13 bmse000971 1 26 covalent SING C2 H14 bmse000971 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 144080972 sid 3-Morpholinopropylamine 'matching entry' bmse000971 1 yes PubChem 61055 cid 3-Morpholinopropylamine 'matching entry' bmse000971 1 yes CAS 123-00-2 ? 3-Morpholinopropylamine 'matching entry' bmse000971 1 no PubChem 5297870 sid 3-Morpholinopropylamine 'matching entry' bmse000971 1 no PubChem 30400550 sid 3-Morpholinopropylamine 'matching entry' bmse000971 1 no PubChem 10379791 sid 3-Morpholinopropylamine 'matching entry' bmse000971 1 no PubChem 103411943 sid 3-Morpholinopropylamine 'matching entry' bmse000971 1 no PubChem 24891218 sid 3-Morpholinopropylamine 'matching entry' bmse000971 1 no PubChem 22388416 sid 3-Morpholinopropylamine 'matching entry' bmse000971 1 no PubChem 92298418 sid 3-Morpholinopropylamine 'matching entry' bmse000971 1 no PubChem 10505904 sid 3-Morpholinopropylamine 'matching entry' bmse000971 1 no 'CAS Registry' 123-00-2 'registry number' 3-Morpholinopropylamine 'matching entry' bmse000971 1 no Sigma-Aldrich A9028_SIGMA ? 3-Morpholinopropylamine 'matching entry' bmse000971 1 no ChEMBL CHEMBL158697 ? 3-Morpholinopropylamine 'matching entry' bmse000971 1 no ChemSpider 13441917 ? 3-Morpholinopropylamine 'matching entry' bmse000971 1 no NMRShiftDB 89239 ? 3-Morpholinopropylamine 'matching entry' bmse000971 1 no ChemDB 4260401 ? 3-Morpholinopropylamine 'matching entry' bmse000971 1 no 'NIST Chemistry WebBook' 2392840155 ? 3-Morpholinopropylamine 'matching entry' bmse000971 1 no NIST 2392840155 ? 3-Morpholinopropylamine 'matching entry' bmse000971 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 bmse000971 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000971 _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.Entry_ID _Sample_component.Sample_ID 1 3-Morpholinopropylamine 'natural abundance' 1 $3-Morpholinopropylamine Solute 100 mM aldrich bmse000971 1 2 CDCl3 ? ? ? Solvent 100 % ? bmse000971 1 3 TMS ? ? ? Reference 0.05 mM ? bmse000971 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000971 _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.Entry_ID _Sample_component.Sample_ID 1 3-Morpholinopropylamine 'natural abundance' 1 $3-Morpholinopropylamine Solute 2 mM aldrich bmse000971 2 2 CDCl3 ? ? ? Solvent 100 % ? bmse000971 2 3 TMS ? ? ? Reference 0.001 mM ? bmse000971 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 bmse000971 _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 bmse000971 1 temperature 298 K bmse000971 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000971 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000971 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000971 1 Processing bmse000971 1 'Data analysis' bmse000971 1 'Peak picking' bmse000971 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 bmse000971 _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 bmse000971 _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 bmse000971 1 2 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000971 1 3 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000971 1 4 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000971 1 5 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000971 1 6 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000971 1 7 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000971 1 8 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000971 1 9 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000971 1 10 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000971 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000971 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' bmse000971 1 1 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000971 1 1 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000971 1 2 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000971 1 2 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000971 1 2 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000971 1 3 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000971 1 3 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000971 1 3 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000971 1 4 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000971 1 4 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000971 1 4 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000971 1 5 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000971 1 6 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000971 1 6 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000971 1 6 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000971 1 7 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000971 1 7 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000971 1 7 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000971 1 8 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000971 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000971 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000971 1 9 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000971 1 9 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000971 1 9 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000971 1 10 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000971 1 10 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000971 1 10 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000971 1 11 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000971 1 11 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000971 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 bmse000971 _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 bmse000971 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000971 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 bmse000971 _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 bmse000971 1 2 '1D 1H' 1 $sample_1 bmse000971 1 3 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000971 1 4 '1D 13C' 1 $sample_1 bmse000971 1 5 '1D DEPT90' 1 $sample_1 bmse000971 1 6 '1D DEPT135' 1 $sample_1 bmse000971 1 7 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000971 1 8 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000971 1 9 '2D [1H,1H]-COSY' 1 $sample_1 bmse000971 1 10 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000971 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000971 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 bmse000971 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 C4 C 13 53.823 1 C4 bmse000971 1 2 1 1 1 C5 C 13 53.823 1 C5 bmse000971 1 3 1 1 1 C3 C 13 56.883 4 C6 bmse000971 1 4 1 1 1 C3 C 13 40.731 4 C6 bmse000971 1 5 1 1 1 C6 C 13 67.005 1 C7 bmse000971 1 6 1 1 1 C7 C 13 67.005 1 C8 bmse000971 1 7 1 1 1 C1 C 13 30.249 1 C9 bmse000971 1 8 1 1 1 C2 C 13 56.883 4 C10 bmse000971 1 9 1 1 1 C2 C 13 40.731 4 C10 bmse000971 1 10 1 1 1 H17 H 1 2.402 4 H11 bmse000971 1 11 1 1 1 H18 H 1 2.402 4 H12 bmse000971 1 12 1 1 1 H19 H 1 2.402 4 H13 bmse000971 1 13 1 1 1 H20 H 1 2.402 4 H14 bmse000971 1 14 1 1 1 H15 H 1 2.760 4 H15 bmse000971 1 15 1 1 1 H15 H 1 2.402 4 H15 bmse000971 1 16 1 1 1 H16 H 1 2.760 4 H16 bmse000971 1 17 1 1 1 H16 H 1 2.402 4 H16 bmse000971 1 18 1 1 1 H21 H 1 3.718 1 H17 bmse000971 1 19 1 1 1 H22 H 1 3.718 1 H18 bmse000971 1 20 1 1 1 H23 H 1 3.718 1 H19 bmse000971 1 21 1 1 1 H24 H 1 3.718 1 H20 bmse000971 1 22 1 1 1 H11 H 1 1.642 1 H21 bmse000971 1 23 1 1 1 H12 H 1 1.642 1 H22 bmse000971 1 24 1 1 1 H13 H 1 2.760 4 H23 bmse000971 1 25 1 1 1 H13 H 1 2.402 4 H23 bmse000971 1 26 1 1 1 H14 H 1 2.760 4 H24 bmse000971 1 27 1 1 1 H14 H 1 2.402 4 H24 bmse000971 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 3 bmse000971 1 1 8 bmse000971 1 2 4 bmse000971 1 2 9 bmse000971 1 3 10 bmse000971 1 3 11 bmse000971 1 3 12 bmse000971 1 3 13 bmse000971 1 3 15 bmse000971 1 3 17 bmse000971 1 3 25 bmse000971 1 3 27 bmse000971 1 4 14 bmse000971 1 4 16 bmse000971 1 4 24 bmse000971 1 4 26 bmse000971 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 bmse000971 _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 bmse000971 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 bmse000971 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000971 1 2 bmse000971 1 3 bmse000971 1 4 bmse000971 1 5 bmse000971 1 6 bmse000971 1 7 bmse000971 1 8 bmse000971 1 9 bmse000971 1 10 bmse000971 1 11 bmse000971 1 12 bmse000971 1 13 bmse000971 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 0.57 Height bmse000971 1 2 0.90 Height bmse000971 1 3 0.57 Height bmse000971 1 4 0.36 Height bmse000971 1 5 0.72 Height bmse000971 1 6 0.38 Height bmse000971 1 7 0.40 Height bmse000971 1 8 0.47 Height bmse000971 1 9 0.57 Height bmse000971 1 10 0.46 Height bmse000971 1 11 0.35 Height bmse000971 1 12 0.46 Height bmse000971 1 13 0.38 Height bmse000971 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 3.7285 bmse000971 1 2 1 3.7193 bmse000971 1 3 1 3.7101 bmse000971 1 4 1 2.7738 bmse000971 1 5 1 2.7602 bmse000971 1 6 1 2.7465 bmse000971 1 7 1 2.4451 bmse000971 1 8 1 2.4169 bmse000971 1 9 1 2.4023 bmse000971 1 10 1 2.3874 bmse000971 1 11 1 1.6581 bmse000971 1 12 1 1.6434 bmse000971 1 13 1 1.6291 bmse000971 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 bmse000971 _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 bmse000971 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 bmse000971 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000971 2 2 bmse000971 2 3 bmse000971 2 4 bmse000971 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 4 0.5 integration bmse000971 2 2 2 0.5 integration bmse000971 2 3 6 0.5 integration bmse000971 2 4 2 0.5 integration bmse000971 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 3.718 bmse000971 2 2 1 2.760 bmse000971 2 3 1 2.402 bmse000971 2 4 1 1.642 bmse000971 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 3.718 1 1 1 1 H21 bmse000971 2 1 1 3.718 1 1 1 1 H22 bmse000971 2 1 1 3.718 1 1 1 1 H23 bmse000971 2 1 1 3.718 1 1 1 1 H24 bmse000971 2 2 1 2.760 1 1 1 1 H15 bmse000971 2 2 1 2.760 1 1 1 1 H16 bmse000971 2 2 1 2.760 1 1 1 1 H13 bmse000971 2 2 1 2.760 1 1 1 1 H14 bmse000971 2 3 1 2.402 1 1 1 1 H17 bmse000971 2 3 1 2.402 1 1 1 1 H18 bmse000971 2 3 1 2.402 1 1 1 1 H19 bmse000971 2 3 1 2.402 1 1 1 1 H20 bmse000971 2 3 1 2.402 1 1 1 1 H15 bmse000971 2 3 1 2.402 1 1 1 1 H16 bmse000971 2 3 1 2.402 1 1 1 1 H13 bmse000971 2 3 1 2.402 1 1 1 1 H14 bmse000971 2 4 1 1.642 1 1 1 1 H11 bmse000971 2 4 1 1.642 1 1 1 1 H12 bmse000971 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000971 2 2 bmse000971 2 3 bmse000971 2 4 bmse000971 2 5 bmse000971 2 6 bmse000971 2 7 bmse000971 2 8 bmse000971 2 9 bmse000971 2 10 bmse000971 2 11 bmse000971 2 12 bmse000971 2 13 bmse000971 2 14 bmse000971 2 15 bmse000971 2 16 bmse000971 2 17 bmse000971 2 18 bmse000971 2 19 bmse000971 2 20 bmse000971 2 21 bmse000971 2 22 bmse000971 2 23 bmse000971 2 24 bmse000971 2 25 bmse000971 2 26 bmse000971 2 27 bmse000971 2 28 bmse000971 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 19.57 Height bmse000971 2 2 1980.36 Height bmse000971 2 3 46.20 Height bmse000971 2 4 4363.10 Height bmse000971 2 5 6470.11 Height bmse000971 2 6 4008.48 Height bmse000971 2 7 28.29 Height bmse000971 2 8 20.48 Height bmse000971 2 9 57.66 Height bmse000971 2 10 32.23 Height bmse000971 2 11 3050.92 Height bmse000971 2 12 6064.45 Height bmse000971 2 13 3154.64 Height bmse000971 2 14 41.78 Height bmse000971 2 15 86.11 Height bmse000971 2 16 2812.47 Height bmse000971 2 17 3822.12 Height bmse000971 2 18 4379.03 Height bmse000971 2 19 3667.96 Height bmse000971 2 20 28.20 Height bmse000971 2 21 23.61 Height bmse000971 2 22 21.17 Height bmse000971 2 23 894.63 Height bmse000971 2 24 2366.95 Height bmse000971 2 25 2995.07 Height bmse000971 2 26 2352.77 Height bmse000971 2 27 791.88 Height bmse000971 2 28 336.10 Height bmse000971 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 12.7639 bmse000971 2 2 1 7.2842 bmse000971 2 3 1 3.8633 bmse000971 2 4 1 3.7319 bmse000971 2 5 1 3.7226 bmse000971 2 6 1 3.7134 bmse000971 2 7 1 3.5774 bmse000971 2 8 1 2.9295 bmse000971 2 9 1 2.8957 bmse000971 2 10 1 2.8825 bmse000971 2 11 1 2.7778 bmse000971 2 12 1 2.7642 bmse000971 2 13 1 2.7505 bmse000971 2 14 1 2.6280 bmse000971 2 15 1 2.5357 bmse000971 2 16 1 2.4487 bmse000971 2 17 1 2.4213 bmse000971 2 18 1 2.4066 bmse000971 2 19 1 2.3917 bmse000971 2 20 1 2.2735 bmse000971 2 21 1 2.2584 bmse000971 2 22 1 1.7703 bmse000971 2 23 1 1.6757 bmse000971 2 24 1 1.6619 bmse000971 2 25 1 1.6469 bmse000971 2 26 1 1.6326 bmse000971 2 27 1 1.6188 bmse000971 2 28 1 1.3269 bmse000971 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 bmse000971 _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 bmse000971 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 bmse000971 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000971 3 2 bmse000971 3 3 bmse000971 3 4 bmse000971 3 5 bmse000971 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 67.005 bmse000971 3 2 1 56.883 bmse000971 3 3 1 53.823 bmse000971 3 4 1 40.731 bmse000971 3 5 1 30.249 bmse000971 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 67.005 1 1 1 1 C6 bmse000971 3 1 1 67.005 1 1 1 1 C7 bmse000971 3 2 1 56.883 1 1 1 1 C2 bmse000971 3 2 1 56.883 1 1 1 1 C3 bmse000971 3 3 1 53.823 1 1 1 1 C4 bmse000971 3 3 1 53.823 1 1 1 1 C5 bmse000971 3 4 1 40.731 1 1 1 1 C2 bmse000971 3 4 1 40.731 1 1 1 1 C3 bmse000971 3 5 1 30.249 1 1 1 1 C1 bmse000971 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000971 3 2 bmse000971 3 3 bmse000971 3 4 bmse000971 3 5 bmse000971 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 6.20 Height bmse000971 3 2 2.80 Height bmse000971 3 3 6.40 Height bmse000971 3 4 2.75 Height bmse000971 3 5 2.80 Height bmse000971 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 67.0048 bmse000971 3 2 1 56.8830 bmse000971 3 3 1 53.8227 bmse000971 3 4 1 40.7309 bmse000971 3 5 1 30.2486 bmse000971 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 bmse000971 _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 bmse000971 4 2 C 13 'Full C' 20819.9001010167 bmse000971 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 bmse000971 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000971 4 2 bmse000971 4 3 bmse000971 4 4 bmse000971 4 5 bmse000971 4 6 bmse000971 4 7 bmse000971 4 8 bmse000971 4 9 bmse000971 4 10 bmse000971 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 3.716 1JCH bmse000971 4 1 2 67.014 1JCH bmse000971 4 2 1 2.401 1JCH bmse000971 4 2 2 56.885 1JCH bmse000971 4 3 1 2.442 1JCH bmse000971 4 3 2 53.781 1JCH bmse000971 4 4 1 2.760 1JCH bmse000971 4 4 2 40.706 1JCH bmse000971 4 5 1 1.642 1JCH bmse000971 4 5 2 30.213 1JCH bmse000971 4 6 1 2.453 LR bmse000971 4 6 2 67.001 LR bmse000971 4 7 1 1.641 LR bmse000971 4 7 2 56.853 LR bmse000971 4 8 1 3.710 LR bmse000971 4 8 2 53.786 LR bmse000971 4 9 1 2.758 LR bmse000971 4 9 2 30.268 LR bmse000971 4 10 1 2.414 LR bmse000971 4 10 2 30.232 LR bmse000971 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 3.716 1 1 1 1 H21 bmse000971 4 1 1 3.716 1 1 1 1 H22 bmse000971 4 1 1 3.716 1 1 1 1 H23 bmse000971 4 1 1 3.716 1 1 1 1 H24 bmse000971 4 1 2 67.014 1 1 1 1 C6 bmse000971 4 1 2 67.014 1 1 1 1 C7 bmse000971 4 2 1 2.401 1 1 1 1 H15 bmse000971 4 2 1 2.401 1 1 1 1 H16 bmse000971 4 2 1 2.401 1 1 1 1 H13 bmse000971 4 2 1 2.401 1 1 1 1 H14 bmse000971 4 2 2 56.885 1 1 1 1 C2 bmse000971 4 2 2 56.885 1 1 1 1 C3 bmse000971 4 3 1 2.442 1 1 1 1 H17 bmse000971 4 3 1 2.442 1 1 1 1 H18 bmse000971 4 3 1 2.442 1 1 1 1 H19 bmse000971 4 3 1 2.442 1 1 1 1 H20 bmse000971 4 3 2 53.781 1 1 1 1 C4 bmse000971 4 3 2 53.781 1 1 1 1 C5 bmse000971 4 4 1 2.760 1 1 1 1 H15 bmse000971 4 4 1 2.760 1 1 1 1 H16 bmse000971 4 4 1 2.760 1 1 1 1 H13 bmse000971 4 4 1 2.760 1 1 1 1 H14 bmse000971 4 4 2 40.706 1 1 1 1 C2 bmse000971 4 4 2 40.706 1 1 1 1 C3 bmse000971 4 5 1 1.642 1 1 1 1 H11 bmse000971 4 5 1 1.642 1 1 1 1 H12 bmse000971 4 5 2 30.213 1 1 1 1 C1 bmse000971 4 6 1 2.453 1 1 1 1 H17 bmse000971 4 6 1 2.453 1 1 1 1 H18 bmse000971 4 6 1 2.453 1 1 1 1 H19 bmse000971 4 6 1 2.453 1 1 1 1 H20 bmse000971 4 6 2 67.001 1 1 1 1 C6 bmse000971 4 6 2 67.001 1 1 1 1 C7 bmse000971 4 7 1 1.641 1 1 1 1 H11 bmse000971 4 7 1 1.641 1 1 1 1 H12 bmse000971 4 7 2 56.853 1 1 1 1 C2 bmse000971 4 7 2 56.853 1 1 1 1 C3 bmse000971 4 8 1 3.710 1 1 1 1 H21 bmse000971 4 8 1 3.710 1 1 1 1 H22 bmse000971 4 8 1 3.710 1 1 1 1 H23 bmse000971 4 8 1 3.710 1 1 1 1 H24 bmse000971 4 8 2 53.786 1 1 1 1 C4 bmse000971 4 8 2 53.786 1 1 1 1 C5 bmse000971 4 9 1 2.758 1 1 1 1 H15 bmse000971 4 9 1 2.758 1 1 1 1 H16 bmse000971 4 9 1 2.758 1 1 1 1 H13 bmse000971 4 9 1 2.758 1 1 1 1 H14 bmse000971 4 9 2 30.268 1 1 1 1 C1 bmse000971 4 10 1 2.414 1 1 1 1 H17 bmse000971 4 10 1 2.414 1 1 1 1 H18 bmse000971 4 10 1 2.414 1 1 1 1 H19 bmse000971 4 10 1 2.414 1 1 1 1 H20 bmse000971 4 10 2 30.232 1 1 1 1 C1 bmse000971 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000971 4 2 bmse000971 4 3 bmse000971 4 4 bmse000971 4 5 bmse000971 4 6 bmse000971 4 7 bmse000971 4 8 bmse000971 4 9 bmse000971 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 7905.19 Height bmse000971 4 2 8152.31 Height bmse000971 4 3 9419.65 Height bmse000971 4 4 12444.46 Height bmse000971 4 5 298593.22 Height bmse000971 4 6 331223.74 Height bmse000971 4 7 397848.52 Height bmse000971 4 8 520747.48 Height bmse000971 4 9 814400.06 Height bmse000971 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 2.7479 bmse000971 4 1 2 40.3716 bmse000971 4 2 1 3.7115 bmse000971 4 2 2 67.3707 bmse000971 4 3 1 1.6348 bmse000971 4 3 2 29.8503 bmse000971 4 4 1 2.4322 bmse000971 4 4 2 53.4536 bmse000971 4 5 1 1.6348 bmse000971 4 5 2 30.2400 bmse000971 4 6 1 2.7479 bmse000971 4 6 2 40.7056 bmse000971 4 7 1 2.3990 bmse000971 4 7 2 56.8494 bmse000971 4 8 1 2.4322 bmse000971 4 8 2 53.7876 bmse000971 4 9 1 3.7115 bmse000971 4 9 2 66.9810 bmse000971 4 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 bmse000971 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '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 bmse000971 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 bmse000971 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000971 5 2 bmse000971 5 3 bmse000971 5 4 bmse000971 5 5 bmse000971 5 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 67.007 negative bmse000971 5 2 1 56.886 negative bmse000971 5 3 1 53.823 negative bmse000971 5 4 1 40.734 negative bmse000971 5 5 1 30.250 negative bmse000971 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 67.007 1 1 1 1 C6 bmse000971 5 1 1 67.007 1 1 1 1 C7 bmse000971 5 2 1 56.886 1 1 1 1 C2 bmse000971 5 2 1 56.886 1 1 1 1 C3 bmse000971 5 3 1 53.823 1 1 1 1 C4 bmse000971 5 3 1 53.823 1 1 1 1 C5 bmse000971 5 4 1 40.734 1 1 1 1 C2 bmse000971 5 4 1 40.734 1 1 1 1 C3 bmse000971 5 5 1 30.250 1 1 1 1 C1 bmse000971 5 stop_ save_