data_bmse000714 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000714 _Entry.Title 2_ethylpiperidine _Entry.Version_type update _Entry.Submission_date 2010-03-26 _Entry.Accession_date 2010-03-26 _Entry.Last_release_date 2012-10-26 _Entry.Original_release_date 2010-03-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000714 _Entry.BMRB_internal_directory_name 2_ethylpiperidine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000714 2 Mark Anderson E. bmse000714 3 John Markley L. bmse000714 4 Ravi Rapolu ? bmse000714 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000714 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000714 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000714 '1H chemical shifts' 26 bmse000714 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-03-26 2010-03-26 original BMRB 'Original spectra from MMC' bmse000714 2 . . 2010-08-06 2010-03-26 update Author '1H_13C_HSQC data updated' bmse000714 3 . . 2010-10-08 2010-03-26 update BMRB 'Removed empty loops for database compliance' bmse000714 4 . . 2010-11-16 2010-03-26 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000714 5 . . 2010-11-30 2010-03-26 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000714 6 . . 2011-01-31 2010-03-26 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000714 7 . . 2011-04-04 2010-03-26 update BMRB 'Added Provenance tag to chem_comp' bmse000714 8 . . 2011-09-09 2010-03-26 update BMRB 'Brought up to date with latest Dictionary' bmse000714 9 . . 2011-12-14 2010-03-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000714 10 . . 2012-04-06 2010-03-26 update BMRB 'Updating or adding transitions and assignments - again' bmse000714 11 . . 2012-09-13 2010-03-26 update BMRB 'Added PubChem SID 111677846 to database loop' bmse000714 12 . . 2012-10-17 2010-03-26 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000714 13 . . 2012-10-26 2010-03-26 update BMRB 'removed existing assignments, existing spectral peaks' bmse000714 14 . . 2012-10-26 2010-03-26 update BMRB 'Updating assignments with fixed assignment file' bmse000714 15 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000714 16 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000714 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000714 _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. bmse000714 1 2 T. Barrett T. ? bmse000714 1 3 D. Benson D. A. bmse000714 1 4 S. Bryant S. H. bmse000714 1 5 K. Canese K. ? bmse000714 1 6 V. Chetvenin V. ? bmse000714 1 7 D. Church D. M. bmse000714 1 8 M. DiCuccio M. ? bmse000714 1 9 R. Edgar R. ? bmse000714 1 10 S. Federhen S. ? bmse000714 1 11 L. Geer L. Y. bmse000714 1 12 W. Helmberg W. ? bmse000714 1 13 Y. Kapustin Y. ? bmse000714 1 14 D. Kenton D. L. bmse000714 1 15 O. Khovayko O. ? bmse000714 1 16 D. Lipman D. J. bmse000714 1 17 T. Madden T. L. bmse000714 1 18 D. Maglott D. R. bmse000714 1 19 J. Ostell J. ? bmse000714 1 20 K. Pruitt K. D. bmse000714 1 21 G. Schuler G. D. bmse000714 1 22 L. Schriml L. M. bmse000714 1 23 E. Sequeira E. ? bmse000714 1 24 S. Sherry S. T. bmse000714 1 25 K. Sirotkin K. ? bmse000714 1 26 A. Souvorov A. ? bmse000714 1 27 G. Starchenko G. ? bmse000714 1 28 T. Suzek T. O. bmse000714 1 29 R. Tatusov R. ? bmse000714 1 30 T. Tatusova T. A. bmse000714 1 31 L. Bagner L. ? bmse000714 1 32 E. Yaschenko E. ? bmse000714 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000714 _Assembly.ID 1 _Assembly.Name 2-ethylpiperidine _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 2-ethylpiperidine 1 $2-ethylpiperidine yes native no no bmse000714 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2-ethylpiperidine _Entity.Sf_category entity _Entity.Sf_framecode 2-ethylpiperidine _Entity.Entry_ID bmse000714 _Entity.ID 1 _Entity.Name 2-ethylpiperidine _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 bmse000714 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 bmse000714 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $2-ethylpiperidine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000714 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 bmse000714 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $2-ethylpiperidine 'chemical synthesis' bmse000714 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 bmse000714 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 2-ethylpiperidine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000714 _Chem_comp.InChI_code InChI=1S/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H15 N' _Chem_comp.Formula_weight 113.2007 _Chem_comp.Formula_mono_iso_wt_nat 113.1204494867 _Chem_comp.Formula_mono_iso_wt_13C 120.1439333513 _Chem_comp.Formula_mono_iso_wt_15N 114.1174843799 _Chem_comp.Formula_mono_iso_wt_13C_15N 121.1409682445 _Chem_comp.Image_file_name bmse000714.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000714.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 'Piperidine, 2-ethyl-' synonym bmse000714 1 2-Ethylpiperidine synonym bmse000714 1 2-Ethyl-piperidine synonym bmse000714 1 .alpha.-Ethylpiperidine synonym bmse000714 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/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3 INCHI na na bmse000714 1 InChI=1S/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m1/s1 INCHI ALATIS 3.003 bmse000714 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 2-ethylpiperidine PUBCHEM_IUPAC_NAME bmse000714 1 2-ethylpiperidine PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000714 1 2-ethylpiperidine PUBCHEM_IUPAC_OPENEYE_NAME bmse000714 1 2-ethylpiperidine PUBCHEM_IUPAC_CAS_NAME bmse000714 1 2-ethylpiperidine PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000714 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCC1CCCCN1 bmse000714 1 isomeric CCC1CCCCN1 bmse000714 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 N8 N 4.5981 -0.6900 1 bmse000714 1 C7 C 3.7321 -0.1900 2 bmse000714 1 C5 C 3.7321 0.8100 3 bmse000714 1 C3 C 4.5981 1.3100 4 bmse000714 1 C4 C 5.4641 0.8100 5 bmse000714 1 C6 C 5.4641 -0.1900 6 bmse000714 1 C2 C 2.8660 -0.6900 7 bmse000714 1 C1 C 2.0000 -0.1900 8 bmse000714 1 H22 H 3.7321 -1.0400 9 bmse000714 1 H18 H 3.5200 1.3926 10 bmse000714 1 H19 H 3.1215 0.7023 11 bmse000714 1 H14 H 4.9966 1.7850 12 bmse000714 1 H15 H 4.1996 1.7850 13 bmse000714 1 H16 H 6.0747 0.7023 14 bmse000714 1 H17 H 5.6762 1.3926 15 bmse000714 1 H20 H 5.6762 -0.7726 16 bmse000714 1 H21 H 6.0747 -0.0823 17 bmse000714 1 H23 H 4.5981 -1.3100 18 bmse000714 1 H12 H 2.4675 -1.1650 19 bmse000714 1 H13 H 3.2646 -1.1650 20 bmse000714 1 H9 H 2.3100 0.3469 21 bmse000714 1 H10 H 1.4631 0.1200 22 bmse000714 1 H11 H 1.6900 -0.7269 23 bmse000714 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N8 N1 BMRB bmse000714 1 C7 C2 BMRB bmse000714 1 C5 C3 BMRB bmse000714 1 C3 C4 BMRB bmse000714 1 C4 C5 BMRB bmse000714 1 C6 C6 BMRB bmse000714 1 C2 C7 BMRB bmse000714 1 C1 C8 BMRB bmse000714 1 H22 H9 BMRB bmse000714 1 H18 H10 BMRB bmse000714 1 H19 H11 BMRB bmse000714 1 H14 H12 BMRB bmse000714 1 H15 H13 BMRB bmse000714 1 H16 H14 BMRB bmse000714 1 H17 H15 BMRB bmse000714 1 H20 H16 BMRB bmse000714 1 H21 H17 BMRB bmse000714 1 H23 H18 BMRB bmse000714 1 H12 H19 BMRB bmse000714 1 H13 H20 BMRB bmse000714 1 H9 H21 BMRB bmse000714 1 H10 H22 BMRB bmse000714 1 H11 H23 BMRB bmse000714 1 N8 N8 ALATIS bmse000714 1 C7 C7 ALATIS bmse000714 1 C5 C5 ALATIS bmse000714 1 C3 C3 ALATIS bmse000714 1 C4 C4 ALATIS bmse000714 1 C6 C6 ALATIS bmse000714 1 C2 C2 ALATIS bmse000714 1 C1 C1 ALATIS bmse000714 1 H22 H22 ALATIS bmse000714 1 H18 H18 ALATIS bmse000714 1 H19 H19 ALATIS bmse000714 1 H14 H14 ALATIS bmse000714 1 H15 H15 ALATIS bmse000714 1 H16 H16 ALATIS bmse000714 1 H17 H17 ALATIS bmse000714 1 H20 H20 ALATIS bmse000714 1 H21 H21 ALATIS bmse000714 1 H23 H23 ALATIS bmse000714 1 H12 H12 ALATIS bmse000714 1 H13 H13 ALATIS bmse000714 1 H9 H9 ALATIS bmse000714 1 H10 H10 ALATIS bmse000714 1 H11 H11 ALATIS bmse000714 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 N8 C7 bmse000714 1 2 covalent SING N8 C6 bmse000714 1 3 covalent SING N8 H23 bmse000714 1 4 covalent SING C7 C5 bmse000714 1 5 covalent SING C7 C2 bmse000714 1 6 covalent SING C7 H22 bmse000714 1 7 covalent SING C5 C3 bmse000714 1 8 covalent SING C5 H18 bmse000714 1 9 covalent SING C5 H19 bmse000714 1 10 covalent SING C3 C4 bmse000714 1 11 covalent SING C3 H14 bmse000714 1 12 covalent SING C3 H15 bmse000714 1 13 covalent SING C4 C6 bmse000714 1 14 covalent SING C4 H16 bmse000714 1 15 covalent SING C4 H17 bmse000714 1 16 covalent SING C6 H20 bmse000714 1 17 covalent SING C6 H21 bmse000714 1 18 covalent SING C2 C1 bmse000714 1 19 covalent SING C2 H12 bmse000714 1 20 covalent SING C2 H13 bmse000714 1 21 covalent SING C1 H9 bmse000714 1 22 covalent SING C1 H10 bmse000714 1 23 covalent SING C1 H11 bmse000714 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 111677846 sid 2-ethylpiperidine 'matching entry' bmse000714 1 no PubChem 94205 cid 2-ethylpiperidine 'matching entry' bmse000714 1 no PubChem 10365251 sid 2-ethylpiperidine 'matching entry' bmse000714 1 no PubChem 127014 sid 2-ethylpiperidine 'matching entry' bmse000714 1 no PubChem 85731596 sid 2-ethylpiperidine 'matching entry' bmse000714 1 no 'CAS Registry' 1484-80-6 'registry number' 2-ethylpiperidine 'matching entry' bmse000714 1 no ChEBI CHEBI:127752 ? 2-ethylpiperidine 'matching entry' bmse000714 1 no DTP/NCI 211477 ? 2-ethylpiperidine 'matching entry' bmse000714 1 no NIST 3625152701 ? 2-ethylpiperidine 'matching entry' bmse000714 1 yes MMCD cq_11162 ? 2-ethylpiperidine 'matching entry' bmse000714 1 yes CAS 1484-80-6 ? 2-ethylpiperidine 'matching entry' bmse000714 1 no PDB 2EP 'Chemical Component' 2-ethylpiperidine 'matching entry' bmse000714 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 bmse000714 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000714 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 2-ethylpiperidine 'natural abundance' 1 $2-ethylpiperidine Solute 100 mM n/a 2-ethylpiperidine n/a bmse000714 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000714 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000714 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000714 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000714 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000714 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000714 1 temperature 298 K bmse000714 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000714 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000714 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000714 1 Processing bmse000714 1 'Data analysis' bmse000714 1 'Peak picking' bmse000714 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000714 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000714 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000714 2 Processing bmse000714 2 'Data analysis' bmse000714 2 'Peak picking' bmse000714 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000714 _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 bmse000714 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000714 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000714 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000714 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000714 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000714 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000714 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000714 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000714 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000714 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000714 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000714 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000714 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000714 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000714 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000714 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000714 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000714 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000714 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000714 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000714 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000714 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000714 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000714 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000714 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 bmse000714 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000714 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000714 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 bmse000714 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000714 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000714 1 3 '1D 13C' 1 $sample_1 bmse000714 1 4 '1D DEPT90' 1 $sample_1 bmse000714 1 5 '1D DEPT135' 1 $sample_1 bmse000714 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000714 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000714 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000714 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 bmse000714 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 61 1 C2 bmse000714 1 2 1 1 1 C5 C 13 30.518 1 C3 bmse000714 1 3 1 1 1 C3 C 13 24.309 4 C4 bmse000714 1 4 1 1 1 C3 C 13 24.720 4 C4 bmse000714 1 5 1 1 1 C4 C 13 24.309 4 C5 bmse000714 1 6 1 1 1 C4 C 13 24.720 4 C5 bmse000714 1 7 1 1 1 C6 C 13 47.393 1 C6 bmse000714 1 8 1 1 1 C2 C 13 29.097 1 C7 bmse000714 1 9 1 1 1 C1 C 13 11.457 1 C8 bmse000714 1 10 1 1 1 H22 H 1 2.972 1 H9 bmse000714 1 11 1 1 1 H18 H 1 2.006 2 H10 bmse000714 1 12 1 1 1 H18 H 1 1.384 2 H10 bmse000714 1 13 1 1 1 H19 H 1 2.006 2 H11 bmse000714 1 14 1 1 1 H19 H 1 1.384 2 H11 bmse000714 1 15 1 1 1 H14 H 1 1.866 4 H12 bmse000714 1 16 1 1 1 H14 H 1 1.625 4 H12 bmse000714 1 17 1 1 1 H14 H 1 1.496 4 H12 bmse000714 1 18 1 1 1 H15 H 1 1.866 4 H13 bmse000714 1 19 1 1 1 H15 H 1 1.625 4 H13 bmse000714 1 20 1 1 1 H15 H 1 1.496 4 H13 bmse000714 1 21 1 1 1 H16 H 1 1.866 4 H14 bmse000714 1 22 1 1 1 H16 H 1 1.625 4 H14 bmse000714 1 23 1 1 1 H16 H 1 1.496 4 H14 bmse000714 1 24 1 1 1 H17 H 1 1.866 4 H15 bmse000714 1 25 1 1 1 H17 H 1 1.625 4 H15 bmse000714 1 26 1 1 1 H17 H 1 1.496 4 H15 bmse000714 1 27 1 1 1 H20 H 1 2.972 4 H16 bmse000714 1 28 1 1 1 H20 H 1 3.372 4 H16 bmse000714 1 29 1 1 1 H21 H 1 2.972 4 H17 bmse000714 1 30 1 1 1 H21 H 1 3.372 4 H17 bmse000714 1 31 1 1 1 H12 H 1 1.625 4 H19 bmse000714 1 32 1 1 1 H13 H 1 1.625 4 H20 bmse000714 1 33 1 1 1 H9 H 1 0.96 1 H21 bmse000714 1 34 1 1 1 H10 H 1 0.96 1 H22 bmse000714 1 35 1 1 1 H11 H 1 0.96 1 H23 bmse000714 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000714 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000714 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 bmse000714 1 2 $software_2 bmse000714 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000714 1 2 bmse000714 1 3 bmse000714 1 4 bmse000714 1 5 bmse000714 1 6 bmse000714 1 7 bmse000714 1 8 bmse000714 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000714 1 2 2 0.5 integration bmse000714 1 3 1 0.5 integration bmse000714 1 4 2 0.5 integration bmse000714 1 5 3 0.5 integration bmse000714 1 6 1 0.5 integration bmse000714 1 7 1 0.5 integration bmse000714 1 8 3 0.5 integration bmse000714 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.372 m bmse000714 1 2 1 2.972 m bmse000714 1 3 1 2.006 m bmse000714 1 4 1 1.866 m bmse000714 1 5 1 1.625 m bmse000714 1 6 1 1.496 m bmse000714 1 7 1 1.384 m bmse000714 1 8 1 0.96 t bmse000714 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.372 1 1 1 1 H20 bmse000714 1 1 1 3.372 1 1 1 1 H21 bmse000714 1 2 1 2.972 1 1 1 1 H20 bmse000714 1 2 1 2.972 1 1 1 1 H21 bmse000714 1 2 1 2.972 1 1 1 1 H22 bmse000714 1 3 1 2.006 1 1 1 1 H18 bmse000714 1 3 1 2.006 1 1 1 1 H19 bmse000714 1 4 1 1.866 1 1 1 1 H14 bmse000714 1 4 1 1.866 1 1 1 1 H15 bmse000714 1 4 1 1.866 1 1 1 1 H16 bmse000714 1 4 1 1.866 1 1 1 1 H17 bmse000714 1 5 1 1.625 1 1 1 1 H14 bmse000714 1 5 1 1.625 1 1 1 1 H15 bmse000714 1 5 1 1.625 1 1 1 1 H16 bmse000714 1 5 1 1.625 1 1 1 1 H17 bmse000714 1 5 1 1.625 1 1 1 1 H12 bmse000714 1 5 1 1.625 1 1 1 1 H13 bmse000714 1 6 1 1.496 1 1 1 1 H14 bmse000714 1 6 1 1.496 1 1 1 1 H15 bmse000714 1 6 1 1.496 1 1 1 1 H16 bmse000714 1 6 1 1.496 1 1 1 1 H17 bmse000714 1 7 1 1.384 1 1 1 1 H18 bmse000714 1 7 1 1.384 1 1 1 1 H19 bmse000714 1 8 1 0.96 1 1 1 1 H9 bmse000714 1 8 1 0.96 1 1 1 1 H10 bmse000714 1 8 1 0.96 1 1 1 1 H11 bmse000714 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000714 1 2 bmse000714 1 3 bmse000714 1 4 bmse000714 1 5 bmse000714 1 6 bmse000714 1 7 bmse000714 1 8 bmse000714 1 9 bmse000714 1 10 bmse000714 1 11 bmse000714 1 12 bmse000714 1 13 bmse000714 1 14 bmse000714 1 15 bmse000714 1 16 bmse000714 1 17 bmse000714 1 18 bmse000714 1 19 bmse000714 1 20 bmse000714 1 21 bmse000714 1 22 bmse000714 1 23 bmse000714 1 24 bmse000714 1 25 bmse000714 1 26 bmse000714 1 27 bmse000714 1 28 bmse000714 1 29 bmse000714 1 30 bmse000714 1 31 bmse000714 1 32 bmse000714 1 33 bmse000714 1 34 bmse000714 1 35 bmse000714 1 36 bmse000714 1 37 bmse000714 1 38 bmse000714 1 39 bmse000714 1 40 bmse000714 1 41 bmse000714 1 42 bmse000714 1 43 bmse000714 1 44 bmse000714 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 27602620 Height bmse000714 1 2 31257796 Height bmse000714 1 3 8141318 Height bmse000714 1 4 9673712 Height bmse000714 1 5 15699839 Height bmse000714 1 6 18677644 Height bmse000714 1 7 17540670 Height bmse000714 1 8 19186832 Height bmse000714 1 9 16649881 Height bmse000714 1 10 10858038 Height bmse000714 1 11 11191325 Height bmse000714 1 12 22767562 Height bmse000714 1 13 23730578 Height bmse000714 1 14 42484296 Height bmse000714 1 15 43361004 Height bmse000714 1 16 20954258 Height bmse000714 1 17 20827994 Height bmse000714 1 18 26281310 Height bmse000714 1 19 28535156 Height bmse000714 1 20 47192376 Height bmse000714 1 21 57093196 Height bmse000714 1 22 57079204 Height bmse000714 1 23 17895896 Height bmse000714 1 24 38082892 Height bmse000714 1 25 45961812 Height bmse000714 1 26 66846948 Height bmse000714 1 27 63513928 Height bmse000714 1 28 54832840 Height bmse000714 1 29 28790458 Height bmse000714 1 30 10920083 Height bmse000714 1 31 18984354 Height bmse000714 1 32 9923094 Height bmse000714 1 33 26711906 Height bmse000714 1 34 17678188 Height bmse000714 1 35 18496086 Height bmse000714 1 36 25067374 Height bmse000714 1 37 10698684 Height bmse000714 1 38 13863689 Height bmse000714 1 39 13065252 Height bmse000714 1 40 28543084 Height bmse000714 1 41 23293012 Height bmse000714 1 42 121548008 Height bmse000714 1 43 243673408 Height bmse000714 1 44 117530864 Height bmse000714 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 3.384 bmse000714 1 2 1 3.358 bmse000714 1 3 1 3.041 bmse000714 1 4 1 3.035 bmse000714 1 5 1 3.027 bmse000714 1 6 1 3.020 bmse000714 1 7 1 3.014 bmse000714 1 8 1 3.006 bmse000714 1 9 1 3.000 bmse000714 1 10 1 2.991 bmse000714 1 11 1 2.985 bmse000714 1 12 1 2.978 bmse000714 1 13 1 2.972 bmse000714 1 14 1 2.952 bmse000714 1 15 1 2.946 bmse000714 1 16 1 2.927 bmse000714 1 17 1 2.920 bmse000714 1 18 1 2.018 bmse000714 1 19 1 1.991 bmse000714 1 20 1 1.875 bmse000714 1 21 1 1.852 bmse000714 1 22 1 1.851 bmse000714 1 23 1 1.674 bmse000714 1 24 1 1.659 bmse000714 1 25 1 1.645 bmse000714 1 26 1 1.632 bmse000714 1 27 1 1.617 bmse000714 1 28 1 1.602 bmse000714 1 29 1 1.589 bmse000714 1 30 1 1.580 bmse000714 1 31 1 1.573 bmse000714 1 32 1 1.534 bmse000714 1 33 1 1.509 bmse000714 1 34 1 1.503 bmse000714 1 35 1 1.489 bmse000714 1 36 1 1.483 bmse000714 1 37 1 1.458 bmse000714 1 38 1 1.426 bmse000714 1 39 1 1.419 bmse000714 1 40 1 1.396 bmse000714 1 41 1 1.372 bmse000714 1 42 1 0.975 bmse000714 1 43 1 0.959 bmse000714 1 44 1 0.944 bmse000714 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000714 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000714 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 bmse000714 2 2 $software_2 bmse000714 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000714 2 2 bmse000714 2 3 bmse000714 2 4 bmse000714 2 5 bmse000714 2 6 bmse000714 2 7 bmse000714 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 61 bmse000714 2 2 1 47.393 bmse000714 2 3 1 30.518 bmse000714 2 4 1 29.097 bmse000714 2 5 1 24.72 bmse000714 2 6 1 24.309 bmse000714 2 7 1 11.457 bmse000714 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 61 1 1 1 1 C7 bmse000714 2 2 1 47.393 1 1 1 1 C6 bmse000714 2 3 1 30.518 1 1 1 1 C5 bmse000714 2 4 1 29.097 1 1 1 1 C2 bmse000714 2 5 1 24.72 1 1 1 1 C3 bmse000714 2 5 1 24.72 1 1 1 1 C4 bmse000714 2 6 1 24.309 1 1 1 1 C3 bmse000714 2 6 1 24.309 1 1 1 1 C4 bmse000714 2 7 1 11.457 1 1 1 1 C1 bmse000714 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000714 2 2 bmse000714 2 3 bmse000714 2 4 bmse000714 2 5 bmse000714 2 6 bmse000714 2 7 bmse000714 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 315273440 Height bmse000714 2 2 385882464 Height bmse000714 2 3 324320608 Height bmse000714 2 4 426085984 Height bmse000714 2 5 418482304 Height bmse000714 2 6 440863296 Height bmse000714 2 7 448150464 Height bmse000714 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 61.012 bmse000714 2 2 1 47.405 bmse000714 2 3 1 30.529 bmse000714 2 4 1 29.106 bmse000714 2 5 1 24.724 bmse000714 2 6 1 24.324 bmse000714 2 7 1 11.472 bmse000714 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000714 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000714 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 bmse000714 3 2 $software_2 bmse000714 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000714 3 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 61.001 s bmse000714 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 61.001 1 1 1 1 C7 bmse000714 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000714 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000714 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 bmse000714 4 2 $software_2 bmse000714 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000714 4 2 bmse000714 4 3 bmse000714 4 4 bmse000714 4 5 bmse000714 4 6 bmse000714 4 7 bmse000714 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 61.002 positive bmse000714 4 2 1 47.395 negative bmse000714 4 3 1 30.52 negative bmse000714 4 4 1 29.099 negative bmse000714 4 5 1 24.721 negative bmse000714 4 6 1 24.313 negative bmse000714 4 7 1 11.458 positive bmse000714 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 61.002 1 1 1 1 C7 bmse000714 4 2 1 47.395 1 1 1 1 C6 bmse000714 4 3 1 30.52 1 1 1 1 C5 bmse000714 4 4 1 29.099 1 1 1 1 C2 bmse000714 4 5 1 24.721 1 1 1 1 C3 bmse000714 4 5 1 24.721 1 1 1 1 C4 bmse000714 4 6 1 24.313 1 1 1 1 C3 bmse000714 4 6 1 24.313 1 1 1 1 C4 bmse000714 4 7 1 11.458 1 1 1 1 C1 bmse000714 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000714 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000714 5 2 C 13 'Full C' 18854.049891114 bmse000714 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 bmse000714 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000714 5 2 bmse000714 5 3 bmse000714 5 4 bmse000714 5 5 bmse000714 5 6 bmse000714 5 7 bmse000714 5 8 bmse000714 5 9 bmse000714 5 10 bmse000714 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 3.02 bmse000714 5 1 2 60.953 bmse000714 5 2 1 3.371 bmse000714 5 2 2 47.375 bmse000714 5 3 1 2.956 bmse000714 5 3 2 47.375 bmse000714 5 4 1 2.007 bmse000714 5 4 2 30.487 bmse000714 5 5 1 1.392 bmse000714 5 5 2 30.487 bmse000714 5 6 1 1.639 bmse000714 5 6 2 29.073 bmse000714 5 7 1 1.868 bmse000714 5 7 2 24.564 bmse000714 5 8 1 1.618 bmse000714 5 8 2 24.564 bmse000714 5 9 1 1.494 bmse000714 5 9 2 24.323 bmse000714 5 10 1 0.959 bmse000714 5 10 2 11.44 bmse000714 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 3.02 1 1 1 1 H22 bmse000714 5 1 2 60.953 1 1 1 1 C7 bmse000714 5 2 1 3.371 1 1 1 1 H20 bmse000714 5 2 1 3.371 1 1 1 1 H21 bmse000714 5 2 2 47.375 1 1 1 1 C6 bmse000714 5 3 1 2.956 1 1 1 1 H20 bmse000714 5 3 1 2.956 1 1 1 1 H21 bmse000714 5 3 2 47.375 1 1 1 1 C6 bmse000714 5 4 1 2.007 1 1 1 1 H18 bmse000714 5 4 1 2.007 1 1 1 1 H19 bmse000714 5 4 2 30.487 1 1 1 1 C5 bmse000714 5 5 1 1.392 1 1 1 1 H18 bmse000714 5 5 1 1.392 1 1 1 1 H19 bmse000714 5 5 2 30.487 1 1 1 1 C5 bmse000714 5 6 1 1.639 1 1 1 1 H12 bmse000714 5 6 1 1.639 1 1 1 1 H13 bmse000714 5 6 2 29.073 1 1 1 1 C2 bmse000714 5 7 1 1.868 1 1 1 1 H14 bmse000714 5 7 1 1.868 1 1 1 1 H15 bmse000714 5 7 1 1.868 1 1 1 1 H16 bmse000714 5 7 1 1.868 1 1 1 1 H17 bmse000714 5 7 2 24.564 1 1 1 1 C3 bmse000714 5 7 2 24.564 1 1 1 1 C4 bmse000714 5 8 1 1.618 1 1 1 1 H14 bmse000714 5 8 1 1.618 1 1 1 1 H15 bmse000714 5 8 1 1.618 1 1 1 1 H16 bmse000714 5 8 1 1.618 1 1 1 1 H17 bmse000714 5 8 2 24.564 1 1 1 1 C3 bmse000714 5 8 2 24.564 1 1 1 1 C4 bmse000714 5 9 1 1.494 1 1 1 1 H14 bmse000714 5 9 1 1.494 1 1 1 1 H15 bmse000714 5 9 1 1.494 1 1 1 1 H16 bmse000714 5 9 1 1.494 1 1 1 1 H17 bmse000714 5 9 2 24.323 1 1 1 1 C3 bmse000714 5 9 2 24.323 1 1 1 1 C4 bmse000714 5 10 1 0.959 1 1 1 1 H9 bmse000714 5 10 1 0.959 1 1 1 1 H10 bmse000714 5 10 1 0.959 1 1 1 1 H11 bmse000714 5 10 2 11.44 1 1 1 1 C1 bmse000714 5 stop_ save_