data_bmse000488 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000488 _Entry.Title 3-indoleacetonitrile _Entry.Version_type update _Entry.Submission_date 2008-05-07 _Entry.Accession_date 2008-05-07 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-05-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000488 _Entry.BMRB_internal_directory_name 3_indoleacetonitrile loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000488 2 Mark Anderson E. bmse000488 3 John Markley L. bmse000488 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 bmse000488 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000488 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000488 '1H chemical shifts' 8 bmse000488 '1H chemical shifts' 8 bmse000488 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 . . 2008-05-07 2008-05-07 original BMRB 'Original spectra from MMC' bmse000488 2 . . 2008-07-09 2008-05-07 update BMRB 'fixed misplaced 2D coordinates' bmse000488 3 . . 2008-08-19 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000488 4 . . 2008-10-21 2008-05-07 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000488 5 . . 2008-10-21 2008-05-07 update BMRB 'Added assembly and entity information' bmse000488 6 . . 2008-10-28 2008-05-07 update BMRB 'added image and structure file paths' bmse000488 7 . . 2008-11-03 2008-05-07 update BMRB 'Altered tag names due to dictionary update' bmse000488 8 . . 2009-06-05 2008-05-07 update Author 'Updated data with new 13C reference' bmse000488 9 . . 2009-06-18 2008-05-07 update Author 'removed previous assignments,' bmse000488 10 . . 2009-06-18 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000488 11 . . 2009-07-20 2008-05-07 update BMRB 'Updated the InChI string to match PubChem' bmse000488 12 . . 2010-02-05 2008-05-07 update Author 'updated peak lists with new referencing' bmse000488 13 . . 2010-11-11 2008-05-07 update BMRB 'Reset sweep widths to those found in parameter files' bmse000488 14 . . 2011-01-31 2008-05-07 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000488 15 . . 2011-03-04 2008-05-07 update BMRB 'Fixed peak list ID issue' bmse000488 16 . . 2011-04-04 2008-05-07 update BMRB 'Added Provenance tag to chem_comp' bmse000488 17 . . 2011-04-11 2008-05-07 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000488 18 . . 2011-09-09 2008-05-07 update BMRB 'Brought up to date with latest Dictionary' bmse000488 19 . . 2011-09-21 2008-05-07 update BMRB 'Standardized Experiment_file data paths' bmse000488 20 . . 2011-09-21 2008-05-07 update BMRB 'Added base dir to data file path' bmse000488 21 . . 2011-12-14 2008-05-07 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000488 22 . . 2012-09-13 2008-05-07 update BMRB 'Added PubChem SID 85165272 to database loop' bmse000488 23 . . 2012-10-17 2008-05-07 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000488 24 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000488 25 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000488 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000488 _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. bmse000488 1 2 T. Barrett T. ? bmse000488 1 3 D. Benson D. A. bmse000488 1 4 S. Bryant S. H. bmse000488 1 5 K. Canese K. ? bmse000488 1 6 V. Chetvenin V. ? bmse000488 1 7 D. Church D. M. bmse000488 1 8 M. DiCuccio M. ? bmse000488 1 9 R. Edgar R. ? bmse000488 1 10 S. Federhen S. ? bmse000488 1 11 L. Geer L. Y. bmse000488 1 12 W. Helmberg W. ? bmse000488 1 13 Y. Kapustin Y. ? bmse000488 1 14 D. Kenton D. L. bmse000488 1 15 O. Khovayko O. ? bmse000488 1 16 D. Lipman D. J. bmse000488 1 17 T. Madden T. L. bmse000488 1 18 D. Maglott D. R. bmse000488 1 19 J. Ostell J. ? bmse000488 1 20 K. Pruitt K. D. bmse000488 1 21 G. Schuler G. D. bmse000488 1 22 L. Schriml L. M. bmse000488 1 23 E. Sequeira E. ? bmse000488 1 24 S. Sherry S. T. bmse000488 1 25 K. Sirotkin K. ? bmse000488 1 26 A. Souvorov A. ? bmse000488 1 27 G. Starchenko G. ? bmse000488 1 28 T. Suzek T. O. bmse000488 1 29 R. Tatusov R. ? bmse000488 1 30 T. Tatusova T. A. bmse000488 1 31 L. Bagner L. ? bmse000488 1 32 E. Yaschenko E. ? bmse000488 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000488 _Assembly.ID 1 _Assembly.Name 3-indoleacetonitrile _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-indoleacetonitrile 1 $3-indoleacetonitrile yes native no no bmse000488 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_3-indoleacetonitrile _Entity.Sf_category entity _Entity.Sf_framecode 3-indoleacetonitrile _Entity.Entry_ID bmse000488 _Entity.ID 1 _Entity.Name 3-indoleacetonitrile _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 bmse000488 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 bmse000488 _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 $3-indoleacetonitrile n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000488 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 bmse000488 _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-indoleacetonitrile 'chemical synthesis' bmse000488 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 bmse000488 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 3-indoleacetonitrile _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000488 _Chem_comp.InChI_code InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H8 N2' _Chem_comp.Formula_weight 156.18392 _Chem_comp.Formula_mono_iso_wt_nat 156.0687482672 _Chem_comp.Formula_mono_iso_wt_13C 166.1022966452 _Chem_comp.Formula_mono_iso_wt_15N 158.0628180536 _Chem_comp.Formula_mono_iso_wt_13C_15N 168.0963664316 _Chem_comp.Image_file_name bmse000488.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000488.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 Indoleacetonitrile synonym bmse000488 1 1H-indol-3-ylacetonitrile synonym bmse000488 1 3-(Cyanomethyl)indole synonym bmse000488 1 Indole-3-acetonitrile synonym bmse000488 1 Indolylacetonitrile synonym bmse000488 1 (Indol-3-yl)acetonitrile synonym bmse000488 1 3-indolylacetonitrile synonym bmse000488 1 3-Indolacetonitrile synonym bmse000488 1 3-(cyanomethyl)indole synonym bmse000488 1 (3-Indolyl)acetonitrile synonym bmse000488 1 (Indole-3-yl)acetonitrile synonym bmse000488 1 INDOLE-3-ACETONITRILE synonym bmse000488 1 Indol-3-ylacetonitrile synonym bmse000488 1 (indol-3-yl)acetonitrile synonym bmse000488 1 3-Indolylacetonitrile synonym bmse000488 1 Indolylacetonitril synonym bmse000488 1 3-Indoleacetonitrile synonym bmse000488 1 'Acetonitrile, 3-indolyl-' synonym bmse000488 1 1H-Indole-3-acetonitrile synonym bmse000488 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/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 INCHI na na bmse000488 1 InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 INCHI ALATIS 3.003 bmse000488 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-(1H-indol-3-yl)acetonitrile PUBCHEM_IUPAC_NAME bmse000488 1 2-(1H-indol-3-yl)acetonitrile PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000488 1 2-(1H-indol-3-yl)acetonitrile PUBCHEM_IUPAC_OPENEYE_NAME bmse000488 1 2-(1H-indol-3-yl)acetonitrile PUBCHEM_IUPAC_CAS_NAME bmse000488 1 2-(1H-indol-3-yl)ethanenitrile PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000488 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical 'C1=CC=C2C(=C1)C(=CN2)CC#N' bmse000488 1 isomeric 'C1=CC=C2C(=C1)C(=CN2)CC#N' bmse000488 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 N12 N 4.6783 -1.1915 1 bmse000488 1 N11 N 6.9459 1.7809 2 bmse000488 1 C9 C 3.7321 0.1132 3 bmse000488 1 C8 C 4.6783 0.4179 4 bmse000488 1 C10 C 3.7321 -0.8868 5 bmse000488 1 C7 C 5.2619 -0.3868 6 bmse000488 1 C3 C 2.8660 0.6132 7 bmse000488 1 C5 C 4.9889 1.3684 8 bmse000488 1 C4 C 2.8660 -1.3868 9 bmse000488 1 C1 C 2.0000 0.1132 10 bmse000488 1 C2 C 2.0000 -0.8868 11 bmse000488 1 C6 C 5.9674 1.5747 12 bmse000488 1 H19 H 5.8819 -0.3868 13 bmse000488 1 H20 H 4.8709 -1.7809 14 bmse000488 1 H15 H 2.8660 1.2332 15 bmse000488 1 H17 H 4.9684 1.9881 16 bmse000488 1 H18 H 4.3751 1.4558 17 bmse000488 1 H16 H 2.8660 -2.0068 18 bmse000488 1 H13 H 1.4631 0.4232 19 bmse000488 1 H14 H 1.4631 -1.1968 20 bmse000488 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N12 N1 BMRB bmse000488 1 N11 N2 BMRB bmse000488 1 C9 C3 BMRB bmse000488 1 C8 C4 BMRB bmse000488 1 C10 C5 BMRB bmse000488 1 C7 C6 BMRB bmse000488 1 C3 C7 BMRB bmse000488 1 C5 C8 BMRB bmse000488 1 C4 C9 BMRB bmse000488 1 C1 C10 BMRB bmse000488 1 C2 C11 BMRB bmse000488 1 C6 C12 BMRB bmse000488 1 H19 H13 BMRB bmse000488 1 H20 H14 BMRB bmse000488 1 H15 H15 BMRB bmse000488 1 H17 H16 BMRB bmse000488 1 H18 H17 BMRB bmse000488 1 H16 H18 BMRB bmse000488 1 H13 H19 BMRB bmse000488 1 H14 H20 BMRB bmse000488 1 N12 N12 ALATIS bmse000488 1 N11 N11 ALATIS bmse000488 1 C9 C9 ALATIS bmse000488 1 C8 C8 ALATIS bmse000488 1 C10 C10 ALATIS bmse000488 1 C7 C7 ALATIS bmse000488 1 C3 C3 ALATIS bmse000488 1 C5 C5 ALATIS bmse000488 1 C4 C4 ALATIS bmse000488 1 C1 C1 ALATIS bmse000488 1 C2 C2 ALATIS bmse000488 1 C6 C6 ALATIS bmse000488 1 H19 H19 ALATIS bmse000488 1 H20 H20 ALATIS bmse000488 1 H15 H15 ALATIS bmse000488 1 H17 H17 ALATIS bmse000488 1 H18 H18 ALATIS bmse000488 1 H16 H16 ALATIS bmse000488 1 H13 H13 ALATIS bmse000488 1 H14 H14 ALATIS bmse000488 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 N12 C10 bmse000488 1 2 covalent SING N12 C7 bmse000488 1 3 covalent SING N12 H20 bmse000488 1 4 covalent TRIP N11 C6 bmse000488 1 5 covalent SING C9 C8 bmse000488 1 6 covalent SING C9 C10 bmse000488 1 7 covalent DOUB C9 C3 bmse000488 1 8 covalent DOUB C8 C7 bmse000488 1 9 covalent SING C8 C5 bmse000488 1 10 covalent DOUB C10 C4 bmse000488 1 11 covalent SING C7 H19 bmse000488 1 12 covalent SING C3 C1 bmse000488 1 13 covalent SING C3 H15 bmse000488 1 14 covalent SING C5 C6 bmse000488 1 15 covalent SING C5 H17 bmse000488 1 16 covalent SING C5 H18 bmse000488 1 17 covalent SING C4 C2 bmse000488 1 18 covalent SING C4 H16 bmse000488 1 19 covalent DOUB C1 C2 bmse000488 1 20 covalent SING C1 H13 bmse000488 1 21 covalent SING C2 H14 bmse000488 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 85165272 sid 3-indoleacetonitrile 'matching entry' bmse000488 1 no PubChem 351795 cid 3-indoleacetonitrile 'matching entry' bmse000488 1 no PubChem 481492 sid 3-indoleacetonitrile 'matching entry' bmse000488 1 no PubChem 955671 sid 3-indoleacetonitrile 'matching entry' bmse000488 1 no PubChem 41498488 sid 3-indoleacetonitrile 'matching entry' bmse000488 1 no PubChem 5857 sid 3-indoleacetonitrile 'matching entry' bmse000488 1 no PubChem 212052 sid 3-indoleacetonitrile 'matching entry' bmse000488 1 no PubChem 24847904 sid 3-indoleacetonitrile 'matching entry' bmse000488 1 no PubChem 10535458 sid 3-indoleacetonitrile 'matching entry' bmse000488 1 no PubChem 8144099 sid 3-indoleacetonitrile 'matching entry' bmse000488 1 no PubChem 6783190 sid 3-indoleacetonitrile 'matching entry' bmse000488 1 no 'CAS Registry' 771-51-7 'registry number' 3-indoleacetonitrile 'matching entry' bmse000488 1 no Sigma-Aldrich 129453_ALDRICH ? 3-indoleacetonitrile 'matching entry' bmse000488 1 no ChEBI CHEBI:17566 ? 3-indoleacetonitrile 'matching entry' bmse000488 1 no ZINC ZINC00163492 ? 3-indoleacetonitrile 'matching entry' bmse000488 1 no ChemIDplus 000771517 ? 3-indoleacetonitrile 'matching entry' bmse000488 1 no ChemSpider 312357 ? 3-indoleacetonitrile 'matching entry' bmse000488 1 no EINECS 212-232-1 ? 3-indoleacetonitrile 'matching entry' bmse000488 1 no CCRIS 5807 ? 3-indoleacetonitrile 'matching entry' bmse000488 1 no KEGG C02938 'compound ID' 3-indoleacetonitrile 'matching entry' bmse000488 1 no 'Beilstein Handbook Reference' 5-22-03-00074 ? 3-indoleacetonitrile 'matching entry' bmse000488 1 no ChemDB 4733733 ? 3-indoleacetonitrile 'matching entry' bmse000488 1 no DTP/NCI 523272 ? 3-indoleacetonitrile 'matching entry' bmse000488 1 no 'NIST Chemistry WebBook' 2601148749 ? 3-indoleacetonitrile 'matching entry' bmse000488 1 yes MMCD cq_01770 ? 3-indoleacetonitrile 'matching entry' bmse000488 1 yes MDL MFCD00005628 ? 3-indoleacetonitrile 'matching entry' bmse000488 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 bmse000488 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000488 _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 3-indoleacetonitrile 'natural abundance' 1 $3-indoleacetonitrile Solute Saturated 1 Sigma 3-indoleacetonitrile n/a bmse000488 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000488 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000488 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 bmse000488 _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 bmse000488 1 temperature 298 K bmse000488 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000488 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000488 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000488 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000488 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000488 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000488 2 Processing bmse000488 2 'Data analysis' bmse000488 2 'Peak picking' bmse000488 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000488 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000488 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000488 3 'Peak picking' bmse000488 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000488 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000488 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000488 4 'Peak picking' bmse000488 4 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 bmse000488 _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 bmse000488 _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 bmse000488 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000488 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000488 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000488 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000488 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000488 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000488 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000488 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' bmse000488 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000488 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000488 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000488 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000488 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000488 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000488 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000488 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000488 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000488 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000488 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000488 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000488 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000488 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000488 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000488 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 bmse000488 _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 bmse000488 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000488 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 bmse000488 _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 bmse000488 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000488 1 3 '1D 13C' 1 $sample_1 bmse000488 1 4 '1D DEPT90' 1 $sample_1 bmse000488 1 5 '1D DEPT135' 1 $sample_1 bmse000488 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000488 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000488 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000488 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_2 bmse000488 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 C9 C 13 126.377 1 C3 bmse000488 1 2 1 1 1 C8 C 13 105.133 1 C4 bmse000488 1 3 1 1 1 C10 C 13 136.656 1 C5 bmse000488 1 4 1 1 1 C7 C 13 123.165 1 C6 bmse000488 1 5 1 1 1 C3 C 13 118.482 1 C7 bmse000488 1 6 1 1 1 C5 C 13 14.820 1 C8 bmse000488 1 7 1 1 1 C4 C 13 111.937 1 C9 bmse000488 1 8 1 1 1 C1 C 13 120.647 1 C10 bmse000488 1 9 1 1 1 C2 C 13 123.322 1 C11 bmse000488 1 10 1 1 1 C6 C 13 118.594 1 C12 bmse000488 1 11 1 1 1 H19 H 1 7.194 4 H13 bmse000488 1 12 1 1 1 H20 H 1 8.182 1 H14 bmse000488 1 13 1 1 1 H15 H 1 7.589 1 H15 bmse000488 1 14 1 1 1 H17 H 1 3.832 1 H16 bmse000488 1 15 1 1 1 H18 H 1 3.832 1 H17 bmse000488 1 16 1 1 1 H16 H 1 7.396 1 H18 bmse000488 1 17 1 1 1 H13 H 1 7.194 4 H19 bmse000488 1 18 1 1 1 H14 H 1 7.257 1 H20 bmse000488 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 bmse000488 _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' 7002.80112044818 bmse000488 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 2 $software_2 bmse000488 1 4 $software_4 bmse000488 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000488 1 2 bmse000488 1 3 bmse000488 1 4 bmse000488 1 5 bmse000488 1 6 bmse000488 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000488 1 2 1 integration bmse000488 1 3 1 integration bmse000488 1 4 1 integration bmse000488 1 5 2 integration bmse000488 1 6 2 integration bmse000488 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 8.181 s bmse000488 1 2 1 7.588 s bmse000488 1 3 1 7.395 s bmse000488 1 4 1 7.256 s bmse000488 1 5 1 7.193 s bmse000488 1 6 1 3.831 s bmse000488 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_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 8.181 1 1 1 H20 bmse000488 1 2 1 7.588 1 1 1 H15 bmse000488 1 3 1 7.395 1 1 1 H16 bmse000488 1 4 1 7.256 1 1 1 H14 bmse000488 1 5 1 7.193 1 1 1 H19 bmse000488 1 5 1 7.193 1 1 1 H13 bmse000488 1 6 1 3.831 1 1 1 H17 bmse000488 1 6 1 3.831 1 1 1 H18 bmse000488 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000488 1 2 bmse000488 1 3 bmse000488 1 4 bmse000488 1 5 bmse000488 1 6 bmse000488 1 7 bmse000488 1 8 bmse000488 1 9 bmse000488 1 10 bmse000488 1 11 bmse000488 1 12 bmse000488 1 13 bmse000488 1 14 bmse000488 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 5.654 Height bmse000488 1 2 18.577 Height bmse000488 1 3 20.384 Height bmse000488 1 4 18.677 Height bmse000488 1 5 23.637 Height bmse000488 1 6 10.374 Height bmse000488 1 7 20.757 Height bmse000488 1 8 17.477 Height bmse000488 1 9 14.191 Height bmse000488 1 10 26.266 Height bmse000488 1 11 20.727 Height bmse000488 1 12 23.388 Height bmse000488 1 13 10.925 Height bmse000488 1 14 100.513 Height bmse000488 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 8.181 bmse000488 1 2 1 7.596 bmse000488 1 3 1 7.579 bmse000488 1 4 1 7.402 bmse000488 1 5 1 7.386 bmse000488 1 6 1 7.271 bmse000488 1 7 1 7.257 bmse000488 1 8 1 7.247 bmse000488 1 9 1 7.242 bmse000488 1 10 1 7.209 bmse000488 1 11 1 7.202 bmse000488 1 12 1 7.186 bmse000488 1 13 1 7.172 bmse000488 1 14 1 3.832 bmse000488 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 bmse000488 _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' 30303.0303030303 bmse000488 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 2 $software_2 bmse000488 2 4 $software_4 bmse000488 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000488 2 2 bmse000488 2 3 bmse000488 2 4 bmse000488 2 5 bmse000488 2 6 bmse000488 2 7 bmse000488 2 8 bmse000488 2 9 bmse000488 2 10 bmse000488 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 1 136.249 bmse000488 2 2 1 125.970 bmse000488 2 3 1 122.915 bmse000488 2 4 1 122.758 bmse000488 2 5 1 120.240 bmse000488 2 6 1 118.187 bmse000488 2 7 1 118.075 bmse000488 2 8 1 111.530 bmse000488 2 9 1 104.726 bmse000488 2 10 1 14.413 bmse000488 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_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 1 136.249 1 1 1 C10 bmse000488 2 2 1 125.970 1 1 1 C9 bmse000488 2 3 1 122.915 1 1 1 C2 bmse000488 2 4 1 122.758 1 1 1 C7 bmse000488 2 5 1 120.240 1 1 1 C1 bmse000488 2 6 1 118.187 1 1 1 C6 bmse000488 2 7 1 118.075 1 1 1 C3 bmse000488 2 8 1 111.530 1 1 1 C4 bmse000488 2 9 1 104.726 1 1 1 C8 bmse000488 2 10 1 14.413 1 1 1 C5 bmse000488 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000488 2 2 bmse000488 2 3 bmse000488 2 4 bmse000488 2 5 bmse000488 2 6 bmse000488 2 7 bmse000488 2 8 bmse000488 2 9 bmse000488 2 10 bmse000488 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 11.588 Height bmse000488 2 2 10.698 Height bmse000488 2 3 55.492 Height bmse000488 2 4 37.985 Height bmse000488 2 5 45.916 Height bmse000488 2 6 15.536 Height bmse000488 2 7 45.651 Height bmse000488 2 8 52.658 Height bmse000488 2 9 13.694 Height bmse000488 2 10 62.230 Height bmse000488 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 1 136.253 bmse000488 2 2 1 125.972 bmse000488 2 3 1 122.921 bmse000488 2 4 1 122.770 bmse000488 2 5 1 120.251 bmse000488 2 6 1 118.199 bmse000488 2 7 1 118.084 bmse000488 2 8 1 111.542 bmse000488 2 9 1 104.745 bmse000488 2 10 1 14.433 bmse000488 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 bmse000488 _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' 28943.5600578871 bmse000488 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 2 $software_2 bmse000488 3 4 $software_4 bmse000488 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000488 3 2 bmse000488 3 3 bmse000488 3 4 bmse000488 3 5 bmse000488 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 1 122.909 bmse000488 3 2 1 122.761 bmse000488 3 3 1 120.245 bmse000488 3 4 1 118.074 bmse000488 3 5 1 111.531 bmse000488 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_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 1 122.909 1 1 1 C2 bmse000488 3 2 1 122.761 1 1 1 C7 bmse000488 3 3 1 120.245 1 1 1 C1 bmse000488 3 4 1 118.074 1 1 1 C3 bmse000488 3 5 1 111.531 1 1 1 C4 bmse000488 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 bmse000488 _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' 28943.5600578871 bmse000488 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 2 $software_2 bmse000488 4 4 $software_4 bmse000488 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000488 4 2 bmse000488 4 3 bmse000488 4 4 bmse000488 4 5 bmse000488 4 6 bmse000488 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 1 122.909 positive bmse000488 4 2 1 122.761 positive bmse000488 4 3 1 120.245 positive bmse000488 4 4 1 118.074 positive bmse000488 4 5 1 111.531 positive bmse000488 4 6 1 14.414 negative bmse000488 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_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 1 122.909 1 1 1 C2 bmse000488 4 2 1 122.761 1 1 1 C7 bmse000488 4 3 1 120.245 1 1 1 C1 bmse000488 4 4 1 118.074 1 1 1 C3 bmse000488 4 5 1 111.531 1 1 1 C4 bmse000488 4 6 1 14.414 1 1 1 C5 bmse000488 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000488 _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' 6009.61538461538 bmse000488 5 2 C 13 'Full C' 21367.5213675214 bmse000488 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 bmse000488 5 3 $software_3 bmse000488 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000488 5 2 bmse000488 5 3 bmse000488 5 4 bmse000488 5 5 bmse000488 5 6 bmse000488 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 7.257 bmse000488 5 1 2 122.966 bmse000488 5 2 1 7.208 bmse000488 5 2 2 122.861 bmse000488 5 3 1 7.185 bmse000488 5 3 2 120.193 bmse000488 5 4 1 7.587 bmse000488 5 4 2 118.218 bmse000488 5 5 1 7.393 bmse000488 5 5 2 111.598 bmse000488 5 6 1 3.831 bmse000488 5 6 2 14.595 bmse000488 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_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.257 1 1 1 H14 ? bmse000488 5 1 2 122.966 1 1 1 C2 'Long range coupling with peak(s) to c10, 9' bmse000488 5 2 1 7.208 1 1 1 H19 ? bmse000488 5 2 1 7.208 1 1 1 H13 ? bmse000488 5 2 2 122.861 1 1 1 C7 ? bmse000488 5 3 1 7.185 1 1 1 H19 ? bmse000488 5 3 1 7.185 1 1 1 H13 ? bmse000488 5 3 2 120.193 1 1 1 C1 ? bmse000488 5 4 1 7.587 1 1 1 H15 ? bmse000488 5 4 2 118.218 1 1 1 C3 'Long range coupling with peak(s) to c10' bmse000488 5 5 1 7.393 1 1 1 H16 ? bmse000488 5 5 2 111.598 1 1 1 C4 ? bmse000488 5 6 1 3.831 1 1 1 H17 ? bmse000488 5 6 1 3.831 1 1 1 H18 ? bmse000488 5 6 2 14.595 1 1 1 C5 ? bmse000488 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000488 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6510.41666666667 bmse000488 6 2 C 13 'Full C' 28901.7341040462 bmse000488 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 bmse000488 6 3 $software_3 bmse000488 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000488 6 2 bmse000488 6 3 bmse000488 6 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 3.895 bmse000488 6 1 2 107.643 bmse000488 6 2 1 3.901 bmse000488 6 2 2 128.912 bmse000488 6 3 1 3.895 bmse000488 6 3 2 121.124 bmse000488 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_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 3.895 1 1 1 H17 bmse000488 6 1 1 3.895 1 1 1 H18 bmse000488 6 1 2 107.643 1 1 1 C8 bmse000488 6 2 1 3.901 1 1 1 H17 bmse000488 6 2 1 3.901 1 1 1 H18 bmse000488 6 2 2 128.912 1 1 1 C9 bmse000488 6 3 1 3.895 1 1 1 H17 bmse000488 6 3 1 3.895 1 1 1 H18 bmse000488 6 3 2 121.124 1 1 1 C6 bmse000488 6 stop_ save_