data_bmse000717 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000717 _Entry.Title cetyl_trimethyl_ammonium _Entry.Version_type update _Entry.Submission_date 2010-03-26 _Entry.Accession_date 2010-03-26 _Entry.Last_release_date 2012-10-17 _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.BMRB_internal_directory_name cetyl_trimethyl_ammonium loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000717 2 Mark Anderson E. bmse000717 3 John Markley L. bmse000717 4 Ravi Rapolu ? bmse000717 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 bmse000717 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000717 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 19 bmse000717 '1H chemical shifts' 42 bmse000717 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' bmse000717 2 . . 2010-08-06 2010-03-26 update Author '1H_13C_HSQC data updated' bmse000717 3 . . 2010-10-08 2010-03-26 update BMRB 'Removed empty loops for database compliance' bmse000717 4 . . 2010-11-16 2010-03-26 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000717 5 . . 2010-11-30 2010-03-26 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000717 6 . . 2011-01-20 2010-03-26 update BMRB 'Updated chem_comp and atom nomenclature to eliminate ions, hydrates, etc.' bmse000717 7 . . 2011-01-26 2010-03-26 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000717 8 . . 2011-04-04 2010-03-26 update BMRB 'Added Provenance tag to chem_comp' bmse000717 9 . . 2011-09-09 2010-03-26 update BMRB 'Brought up to date with latest Dictionary' bmse000717 10 . . 2011-12-14 2010-03-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000717 11 . . 2012-04-06 2010-03-26 update BMRB 'Updating or adding transitions and assignments - again' bmse000717 12 . . 2012-09-13 2010-03-26 update BMRB 'Added PubChem SID 111677849 to database loop' bmse000717 13 . . 2012-10-17 2010-03-26 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000717 14 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000717 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000717 _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. bmse000717 1 2 T. Barrett T. ? bmse000717 1 3 D. Benson D. A. bmse000717 1 4 S. Bryant S. H. bmse000717 1 5 K. Canese K. ? bmse000717 1 6 V. Chetvenin V. ? bmse000717 1 7 D. Church D. M. bmse000717 1 8 M. DiCuccio M. ? bmse000717 1 9 R. Edgar R. ? bmse000717 1 10 S. Federhen S. ? bmse000717 1 11 L. Geer L. Y. bmse000717 1 12 W. Helmberg W. ? bmse000717 1 13 Y. Kapustin Y. ? bmse000717 1 14 D. Kenton D. L. bmse000717 1 15 O. Khovayko O. ? bmse000717 1 16 D. Lipman D. J. bmse000717 1 17 T. Madden T. L. bmse000717 1 18 D. Maglott D. R. bmse000717 1 19 J. Ostell J. ? bmse000717 1 20 K. Pruitt K. D. bmse000717 1 21 G. Schuler G. D. bmse000717 1 22 L. Schriml L. M. bmse000717 1 23 E. Sequeira E. ? bmse000717 1 24 S. Sherry S. T. bmse000717 1 25 K. Sirotkin K. ? bmse000717 1 26 A. Souvorov A. ? bmse000717 1 27 G. Starchenko G. ? bmse000717 1 28 T. Suzek T. O. bmse000717 1 29 R. Tatusov R. ? bmse000717 1 30 T. Tatusova T. A. bmse000717 1 31 L. Bagner L. ? bmse000717 1 32 E. Yaschenko E. ? bmse000717 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000717 _Assembly.ID 1 _Assembly.Name cetyl-trimethyl-ammonium _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 cetyl-trimethyl-ammonium 1 $cetyl-trimethyl-ammonium yes native no no bmse000717 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cetyl-trimethyl-ammonium _Entity.Sf_category entity _Entity.Sf_framecode cetyl-trimethyl-ammonium _Entity.Entry_ID bmse000717 _Entity.ID 1 _Entity.Name cetyl-trimethyl-ammonium _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 bmse000717 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 bmse000717 _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 $cetyl-trimethyl-ammonium n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000717 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 bmse000717 _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 $cetyl-trimethyl-ammonium 'chemical synthesis' bmse000717 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 bmse000717 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name cetyl-trimethyl-ammonium _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000717 _Chem_comp.PDB_code 16A _Chem_comp.InChI_code ; InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 ; _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C19 H42 N +' _Chem_comp.Formula_weight 284.54348 _Chem_comp.Formula_mono_iso_wt_nat 284.3317253534 _Chem_comp.Formula_mono_iso_wt_13C 303.3954672716 _Chem_comp.Formula_mono_iso_wt_15N 285.3287602466 _Chem_comp.Formula_mono_iso_wt_13C_15N 304.3925021648 _Chem_comp.Image_file_name bmse000717.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000717.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 Cetyl-trimethyl-ammonium synonym bmse000717 1 'trimethylhexadecylammonium ion' synonym bmse000717 1 'Cetrimonium (DCF)' synonym bmse000717 1 Hexadecyltrimethylammonium synonym bmse000717 1 N,N,N-trimethylhexadecan-1-aminium synonym bmse000717 1 N,N,N-Trimethyl-1-hexadecanaminium synonym bmse000717 1 Cetrimonium synonym bmse000717 1 'Hexadecyltrimethylammonium ion' synonym bmse000717 1 'Cetyltrimethylammonium cation' synonym bmse000717 1 Trimethylhexadecylammonium synonym bmse000717 1 cetyltrimethylammonium synonym bmse000717 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 hexadecyl(trimethyl)azanium PUBCHEM_IUPAC_NAME bmse000717 1 cetyl(trimethyl)ammonium PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000717 1 hexadecyl(trimethyl)ammonium PUBCHEM_IUPAC_OPENEYE_NAME bmse000717 1 hexadecyl(trimethyl)ammonium PUBCHEM_IUPAC_CAS_NAME bmse000717 1 hexadecyl(trimethyl)azanium PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000717 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCCCCCC[N+](C)(C)C bmse000717 1 isomeric CCCCCCCCCCCCCCCC[N+](C)(C)C bmse000717 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 N1 N 2.8660 0.0000 1 bmse000717 1 C2 C 3.7320 0.5000 2 bmse000717 1 C3 C 4.5981 0.0000 3 bmse000717 1 C4 C 5.4641 0.5000 4 bmse000717 1 C5 C 6.3301 0.0000 5 bmse000717 1 C6 C 7.1962 0.5000 6 bmse000717 1 C7 C 8.0622 0.0000 7 bmse000717 1 C8 C 8.9282 0.5000 8 bmse000717 1 C9 C 9.7942 0.0000 9 bmse000717 1 C10 C 2.0000 -0.5000 10 bmse000717 1 C11 C 2.3660 0.8660 11 bmse000717 1 C12 C 3.3660 -0.8660 12 bmse000717 1 C13 C 10.6603 0.5000 13 bmse000717 1 C14 C 11.5263 0.0000 14 bmse000717 1 C15 C 12.3923 0.5000 15 bmse000717 1 C16 C 13.2583 0.0000 16 bmse000717 1 C17 C 14.1244 0.5000 17 bmse000717 1 C18 C 14.9904 0.0000 18 bmse000717 1 C19 C 15.8564 0.5000 19 bmse000717 1 C20 C 16.7224 0.0000 20 bmse000717 1 H21 H 4.1306 0.9749 21 bmse000717 1 H22 H 3.3335 0.9749 22 bmse000717 1 H23 H 4.1996 -0.4749 23 bmse000717 1 H24 H 4.9966 -0.4749 24 bmse000717 1 H25 H 5.8626 0.9749 25 bmse000717 1 H26 H 5.0656 0.9749 26 bmse000717 1 H27 H 5.9316 -0.4749 27 bmse000717 1 H28 H 6.7287 -0.4749 28 bmse000717 1 H29 H 7.5947 0.9749 29 bmse000717 1 H30 H 6.7976 0.9749 30 bmse000717 1 H31 H 7.6636 -0.4749 31 bmse000717 1 H32 H 8.4607 -0.4749 32 bmse000717 1 H33 H 9.3267 0.9749 33 bmse000717 1 H34 H 8.5297 0.9749 34 bmse000717 1 H35 H 9.3957 -0.4749 35 bmse000717 1 H36 H 10.1928 -0.4749 36 bmse000717 1 H37 H 2.8291 -1.1760 37 bmse000717 1 H38 H 3.6760 -1.4030 38 bmse000717 1 H39 H 3.9030 -0.5560 39 bmse000717 1 H40 H 2.9030 1.1760 40 bmse000717 1 H41 H 2.0560 1.4030 41 bmse000717 1 H42 H 1.8291 0.5560 42 bmse000717 1 H43 H 1.6900 0.0369 43 bmse000717 1 H44 H 1.4631 -0.8100 44 bmse000717 1 H45 H 2.3100 -1.0369 45 bmse000717 1 H46 H 11.0588 0.9749 46 bmse000717 1 H47 H 10.2617 0.9749 47 bmse000717 1 H48 H 11.1278 -0.4749 48 bmse000717 1 H49 H 11.9248 -0.4749 49 bmse000717 1 H50 H 12.7908 0.9749 50 bmse000717 1 H51 H 11.9938 0.9749 51 bmse000717 1 H52 H 12.8598 -0.4749 52 bmse000717 1 H53 H 13.6569 -0.4749 53 bmse000717 1 H54 H 14.5229 0.9749 54 bmse000717 1 H55 H 13.7258 0.9749 55 bmse000717 1 H56 H 14.5919 -0.4749 56 bmse000717 1 H57 H 15.3889 -0.4749 57 bmse000717 1 H58 H 16.2549 0.9749 58 bmse000717 1 H59 H 15.4579 0.9749 59 bmse000717 1 H60 H 16.4124 -0.5369 60 bmse000717 1 H61 H 17.2594 -0.3100 61 bmse000717 1 H62 H 17.0324 0.5369 62 bmse000717 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N1 N1 bmse000717 1 C2 C2 bmse000717 1 C3 C3 bmse000717 1 C4 C4 bmse000717 1 C5 C5 bmse000717 1 C6 C6 bmse000717 1 C7 C7 bmse000717 1 C8 C8 bmse000717 1 C9 C9 bmse000717 1 C10 C10 bmse000717 1 C11 C11 bmse000717 1 C12 C12 bmse000717 1 C13 C13 bmse000717 1 C14 C14 bmse000717 1 C15 C15 bmse000717 1 C16 C16 bmse000717 1 C17 C17 bmse000717 1 C18 C18 bmse000717 1 C19 C19 bmse000717 1 C20 C20 bmse000717 1 H21 H21 bmse000717 1 H22 H22 bmse000717 1 H23 H23 bmse000717 1 H24 H24 bmse000717 1 H25 H25 bmse000717 1 H26 H26 bmse000717 1 H27 H27 bmse000717 1 H28 H28 bmse000717 1 H29 H29 bmse000717 1 H30 H30 bmse000717 1 H31 H31 bmse000717 1 H32 H32 bmse000717 1 H33 H33 bmse000717 1 H34 H34 bmse000717 1 H35 H35 bmse000717 1 H36 H36 bmse000717 1 H37 H37 bmse000717 1 H38 H38 bmse000717 1 H39 H39 bmse000717 1 H40 H40 bmse000717 1 H41 H41 bmse000717 1 H42 H42 bmse000717 1 H43 H43 bmse000717 1 H44 H44 bmse000717 1 H45 H45 bmse000717 1 H46 H46 bmse000717 1 H47 H47 bmse000717 1 H48 H48 bmse000717 1 H49 H49 bmse000717 1 H50 H50 bmse000717 1 H51 H51 bmse000717 1 H52 H52 bmse000717 1 H53 H53 bmse000717 1 H54 H54 bmse000717 1 H55 H55 bmse000717 1 H56 H56 bmse000717 1 H57 H57 bmse000717 1 H58 H58 bmse000717 1 H59 H59 bmse000717 1 H60 H60 bmse000717 1 H61 H61 bmse000717 1 H62 H62 bmse000717 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 N1 C2 bmse000717 1 2 covalent SING N1 C10 bmse000717 1 3 covalent SING N1 C11 bmse000717 1 4 covalent SING N1 C12 bmse000717 1 5 covalent SING C2 C3 bmse000717 1 6 covalent SING C2 H21 bmse000717 1 7 covalent SING C2 H22 bmse000717 1 8 covalent SING C3 C4 bmse000717 1 9 covalent SING C3 H23 bmse000717 1 10 covalent SING C3 H24 bmse000717 1 11 covalent SING C4 C5 bmse000717 1 12 covalent SING C4 H25 bmse000717 1 13 covalent SING C4 H26 bmse000717 1 14 covalent SING C5 C6 bmse000717 1 15 covalent SING C5 H27 bmse000717 1 16 covalent SING C5 H28 bmse000717 1 17 covalent SING C6 C7 bmse000717 1 18 covalent SING C6 H29 bmse000717 1 19 covalent SING C6 H30 bmse000717 1 20 covalent SING C7 C8 bmse000717 1 21 covalent SING C7 H31 bmse000717 1 22 covalent SING C7 H32 bmse000717 1 23 covalent SING C8 C9 bmse000717 1 24 covalent SING C8 H33 bmse000717 1 25 covalent SING C8 H34 bmse000717 1 26 covalent SING C9 C13 bmse000717 1 27 covalent SING C9 H35 bmse000717 1 28 covalent SING C9 H36 bmse000717 1 29 covalent SING C10 H43 bmse000717 1 30 covalent SING C10 H44 bmse000717 1 31 covalent SING C10 H45 bmse000717 1 32 covalent SING C11 H40 bmse000717 1 33 covalent SING C11 H41 bmse000717 1 34 covalent SING C11 H42 bmse000717 1 35 covalent SING C12 H37 bmse000717 1 36 covalent SING C12 H38 bmse000717 1 37 covalent SING C12 H39 bmse000717 1 38 covalent SING C13 C14 bmse000717 1 39 covalent SING C13 H46 bmse000717 1 40 covalent SING C13 H47 bmse000717 1 41 covalent SING C14 C15 bmse000717 1 42 covalent SING C14 H48 bmse000717 1 43 covalent SING C14 H49 bmse000717 1 44 covalent SING C15 C16 bmse000717 1 45 covalent SING C15 H50 bmse000717 1 46 covalent SING C15 H51 bmse000717 1 47 covalent SING C16 C17 bmse000717 1 48 covalent SING C16 H52 bmse000717 1 49 covalent SING C16 H53 bmse000717 1 50 covalent SING C17 C18 bmse000717 1 51 covalent SING C17 H54 bmse000717 1 52 covalent SING C17 H55 bmse000717 1 53 covalent SING C18 C19 bmse000717 1 54 covalent SING C18 H56 bmse000717 1 55 covalent SING C18 H57 bmse000717 1 56 covalent SING C19 C20 bmse000717 1 57 covalent SING C19 H58 bmse000717 1 58 covalent SING C19 H59 bmse000717 1 59 covalent SING C20 H60 bmse000717 1 60 covalent SING C20 H61 bmse000717 1 61 covalent SING C20 H62 bmse000717 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 111677849 sid cetyl-trimethyl-ammonium 'matching entry' bmse000717 1 yes PubChem 2681 cid cetyl-trimethyl-ammonium 'matching entry' bmse000717 1 no PubChem 11490972 sid cetyl-trimethyl-ammonium 'matching entry' bmse000717 1 no PubChem 37916646 sid cetyl-trimethyl-ammonium 'matching entry' bmse000717 1 no PubChem 96024456 sid cetyl-trimethyl-ammonium 'matching entry' bmse000717 1 no PubChem 22389641 sid cetyl-trimethyl-ammonium 'matching entry' bmse000717 1 no PubChem 87246437 sid cetyl-trimethyl-ammonium 'matching entry' bmse000717 1 no 'CAS Registry' 6899-10-1 'registry number' cetyl-trimethyl-ammonium 'matching entry' bmse000717 1 no ChEBI CHEBI:39561 ? cetyl-trimethyl-ammonium 'matching entry' bmse000717 1 no ChemSpider 13888082 ? cetyl-trimethyl-ammonium 'matching entry' bmse000717 1 no KEGG D07664 'compound ID' cetyl-trimethyl-ammonium 'matching entry' bmse000717 1 no NMRShiftDB 20097206 ? cetyl-trimethyl-ammonium 'matching entry' bmse000717 1 no PDB 16A 'Chemical Component' cetyl-trimethyl-ammonium 'matching entry' bmse000717 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 bmse000717 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000717 _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 cetyl-trimethyl-ammonium 'natural abundance' 1 $cetyl-trimethyl-ammonium Solute 100 mM n/a cetyl-trimethyl-ammonium n/a bmse000717 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000717 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000717 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000717 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000717 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 bmse000717 _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 bmse000717 1 temperature 298 K bmse000717 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000717 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000717 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000717 1 Processing bmse000717 1 'Data analysis' bmse000717 1 'Peak picking' bmse000717 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000717 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000717 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000717 2 Processing bmse000717 2 'Data analysis' bmse000717 2 'Peak picking' bmse000717 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 bmse000717 _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 bmse000717 _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 bmse000717 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000717 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000717 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000717 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000717 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000717 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000717 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000717 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 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000717 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000717 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000717 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000717 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000717 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000717 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000717 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000717 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000717 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000717 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000717 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000717 1 7 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000717 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000717 1 8 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000717 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000717 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 bmse000717 _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 bmse000717 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000717 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 bmse000717 _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 bmse000717 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000717 1 3 '1D 13C' 1 $sample_1 bmse000717 1 4 '1D DEPT90' 1 $sample_1 bmse000717 1 5 '1D DEPT135' 1 $sample_1 bmse000717 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000717 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000717 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000717 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 bmse000717 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 C3 C 13 68.304 1 C3 bmse000717 1 2 1 1 1 C4 C 13 33.960 4 C4 bmse000717 1 3 1 1 1 C5 C 13 32.043 4 C5 bmse000717 1 4 1 1 1 C6 C 13 31.988 4 C6 bmse000717 1 5 1 1 1 C7 C 13 31.867 4 C7 bmse000717 1 6 1 1 1 C8 C 13 31.811 4 C8 bmse000717 1 7 1 1 1 C9 C 13 31.618 4 C9 bmse000717 1 8 1 1 1 C10 C 13 31.521 4 C10 bmse000717 1 9 1 1 1 C11 C 13 54.762 1 C11 bmse000717 1 10 1 1 1 C12 C 13 54.762 1 C12 bmse000717 1 11 1 1 1 C13 C 13 54.762 1 C13 bmse000717 1 12 1 1 1 C14 C 13 31.136 4 C14 bmse000717 1 13 1 1 1 C15 C 13 28.028 4 C15 bmse000717 1 14 1 1 1 C16 C 13 24.622 4 C16 bmse000717 1 15 1 1 1 C17 C 13 24.599 4 C17 bmse000717 1 16 1 1 1 C18 C 13 33.960 4 C18 bmse000717 1 17 1 1 1 C19 C 13 32.043 4 C19 bmse000717 1 18 1 1 1 C20 C 13 31.988 4 C20 bmse000717 1 19 1 1 1 C21 C 13 15.776 1 C21 bmse000717 1 20 1 1 1 H22 H 1 3.289 1 H22 bmse000717 1 21 1 1 1 H23 H 1 3.289 1 H23 bmse000717 1 22 1 1 1 H24 H 1 1.711 4 H24 bmse000717 1 23 1 1 1 H25 H 1 1.315 4 H25 bmse000717 1 24 1 1 1 H26 H 1 1.247 4 H26 bmse000717 1 25 1 1 1 H27 H 1 1.711 4 H27 bmse000717 1 26 1 1 1 H28 H 1 1.315 4 H28 bmse000717 1 27 1 1 1 H29 H 1 1.247 4 H29 bmse000717 1 28 1 1 1 H30 H 1 1.711 4 H30 bmse000717 1 29 1 1 1 H31 H 1 1.315 4 H31 bmse000717 1 30 1 1 1 H32 H 1 1.247 4 H32 bmse000717 1 31 1 1 1 H33 H 1 1.711 4 H33 bmse000717 1 32 1 1 1 H34 H 1 1.315 4 H34 bmse000717 1 33 1 1 1 H35 H 1 1.247 4 H35 bmse000717 1 34 1 1 1 H36 H 1 1.711 4 H36 bmse000717 1 35 1 1 1 H37 H 1 1.315 4 H37 bmse000717 1 36 1 1 1 H38 H 1 3.096 1 H38 bmse000717 1 37 1 1 1 H39 H 1 3.096 1 H39 bmse000717 1 38 1 1 1 H40 H 1 3.096 1 H40 bmse000717 1 39 1 1 1 H41 H 1 3.096 1 H41 bmse000717 1 40 1 1 1 H42 H 1 3.096 1 H42 bmse000717 1 41 1 1 1 H43 H 1 3.096 1 H43 bmse000717 1 42 1 1 1 H44 H 1 3.096 1 H44 bmse000717 1 43 1 1 1 H45 H 1 3.096 1 H45 bmse000717 1 44 1 1 1 H46 H 1 3.096 1 H46 bmse000717 1 45 1 1 1 H47 H 1 1.247 4 H47 bmse000717 1 46 1 1 1 H48 H 1 1.711 4 H48 bmse000717 1 47 1 1 1 H49 H 1 1.315 4 H49 bmse000717 1 48 1 1 1 H50 H 1 1.247 4 H50 bmse000717 1 49 1 1 1 H51 H 1 1.711 4 H51 bmse000717 1 50 1 1 1 H52 H 1 1.315 4 H52 bmse000717 1 51 1 1 1 H53 H 1 1.247 4 H53 bmse000717 1 52 1 1 1 H54 H 1 1.711 4 H54 bmse000717 1 53 1 1 1 H55 H 1 1.315 4 H55 bmse000717 1 54 1 1 1 H56 H 1 1.247 4 H56 bmse000717 1 55 1 1 1 H57 H 1 1.711 4 H57 bmse000717 1 56 1 1 1 H58 H 1 1.315 4 H58 bmse000717 1 57 1 1 1 H59 H 1 1.247 4 H59 bmse000717 1 58 1 1 1 H60 H 1 1.711 4 H60 bmse000717 1 59 1 1 1 H61 H 1 0.831 1 H61 bmse000717 1 60 1 1 1 H62 H 1 0.831 1 H62 bmse000717 1 61 1 1 1 H63 H 1 0.831 1 H63 bmse000717 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 2 bmse000717 1 1 3 bmse000717 1 1 4 bmse000717 1 1 5 bmse000717 1 1 6 bmse000717 1 1 7 bmse000717 1 1 8 bmse000717 1 1 12 bmse000717 1 1 13 bmse000717 1 1 14 bmse000717 1 1 15 bmse000717 1 1 16 bmse000717 1 1 17 bmse000717 1 1 18 bmse000717 1 2 22 bmse000717 1 2 23 bmse000717 1 2 24 bmse000717 1 2 25 bmse000717 1 2 26 bmse000717 1 2 27 bmse000717 1 2 28 bmse000717 1 2 29 bmse000717 1 2 30 bmse000717 1 2 31 bmse000717 1 2 32 bmse000717 1 2 33 bmse000717 1 2 34 bmse000717 1 2 35 bmse000717 1 2 45 bmse000717 1 2 46 bmse000717 1 2 47 bmse000717 1 2 48 bmse000717 1 2 49 bmse000717 1 2 50 bmse000717 1 2 51 bmse000717 1 2 52 bmse000717 1 2 53 bmse000717 1 2 54 bmse000717 1 2 55 bmse000717 1 2 56 bmse000717 1 2 57 bmse000717 1 2 58 bmse000717 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 bmse000717 _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 bmse000717 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 bmse000717 1 2 $software_2 bmse000717 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000717 1 2 bmse000717 1 3 bmse000717 1 4 bmse000717 1 5 bmse000717 1 6 bmse000717 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 2 0.5 integration bmse000717 1 2 9 0.5 integration bmse000717 1 3 1 0.5 integration bmse000717 1 4 4 0.5 integration bmse000717 1 5 24 0.5 integration bmse000717 1 6 3 0.5 integration bmse000717 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 3.289 m bmse000717 1 2 1 3.096 s bmse000717 1 3 1 1.711 s bmse000717 1 4 1 1.315 s bmse000717 1 5 1 1.247 s bmse000717 1 6 1 0.831 t bmse000717 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 3.289 1 1 1 1 H22 bmse000717 1 1 1 3.289 1 1 1 1 H23 bmse000717 1 2 1 3.096 1 1 1 1 H38 bmse000717 1 2 1 3.096 1 1 1 1 H39 bmse000717 1 2 1 3.096 1 1 1 1 H40 bmse000717 1 2 1 3.096 1 1 1 1 H41 bmse000717 1 2 1 3.096 1 1 1 1 H42 bmse000717 1 2 1 3.096 1 1 1 1 H43 bmse000717 1 2 1 3.096 1 1 1 1 H44 bmse000717 1 2 1 3.096 1 1 1 1 H45 bmse000717 1 2 1 3.096 1 1 1 1 H46 bmse000717 1 3 1 1.711 1 1 1 1 H24 bmse000717 1 3 1 1.711 1 1 1 1 H25 bmse000717 1 3 1 1.711 1 1 1 1 H26 bmse000717 1 3 1 1.711 1 1 1 1 H27 bmse000717 1 3 1 1.711 1 1 1 1 H28 bmse000717 1 3 1 1.711 1 1 1 1 H29 bmse000717 1 3 1 1.711 1 1 1 1 H30 bmse000717 1 3 1 1.711 1 1 1 1 H31 bmse000717 1 3 1 1.711 1 1 1 1 H32 bmse000717 1 3 1 1.711 1 1 1 1 H33 bmse000717 1 3 1 1.711 1 1 1 1 H34 bmse000717 1 3 1 1.711 1 1 1 1 H35 bmse000717 1 3 1 1.711 1 1 1 1 H36 bmse000717 1 3 1 1.711 1 1 1 1 H37 bmse000717 1 3 1 1.711 1 1 1 1 H47 bmse000717 1 3 1 1.711 1 1 1 1 H48 bmse000717 1 3 1 1.711 1 1 1 1 H49 bmse000717 1 3 1 1.711 1 1 1 1 H50 bmse000717 1 3 1 1.711 1 1 1 1 H51 bmse000717 1 3 1 1.711 1 1 1 1 H52 bmse000717 1 3 1 1.711 1 1 1 1 H53 bmse000717 1 3 1 1.711 1 1 1 1 H54 bmse000717 1 3 1 1.711 1 1 1 1 H55 bmse000717 1 3 1 1.711 1 1 1 1 H56 bmse000717 1 3 1 1.711 1 1 1 1 H57 bmse000717 1 3 1 1.711 1 1 1 1 H58 bmse000717 1 3 1 1.711 1 1 1 1 H59 bmse000717 1 3 1 1.711 1 1 1 1 H60 bmse000717 1 4 1 1.315 1 1 1 1 H24 bmse000717 1 4 1 1.315 1 1 1 1 H25 bmse000717 1 4 1 1.315 1 1 1 1 H26 bmse000717 1 4 1 1.315 1 1 1 1 H27 bmse000717 1 4 1 1.315 1 1 1 1 H28 bmse000717 1 4 1 1.315 1 1 1 1 H29 bmse000717 1 4 1 1.315 1 1 1 1 H30 bmse000717 1 4 1 1.315 1 1 1 1 H31 bmse000717 1 4 1 1.315 1 1 1 1 H32 bmse000717 1 4 1 1.315 1 1 1 1 H33 bmse000717 1 4 1 1.315 1 1 1 1 H34 bmse000717 1 4 1 1.315 1 1 1 1 H35 bmse000717 1 4 1 1.315 1 1 1 1 H36 bmse000717 1 4 1 1.315 1 1 1 1 H37 bmse000717 1 4 1 1.315 1 1 1 1 H47 bmse000717 1 4 1 1.315 1 1 1 1 H48 bmse000717 1 4 1 1.315 1 1 1 1 H49 bmse000717 1 4 1 1.315 1 1 1 1 H50 bmse000717 1 4 1 1.315 1 1 1 1 H51 bmse000717 1 4 1 1.315 1 1 1 1 H52 bmse000717 1 4 1 1.315 1 1 1 1 H53 bmse000717 1 4 1 1.315 1 1 1 1 H54 bmse000717 1 4 1 1.315 1 1 1 1 H55 bmse000717 1 4 1 1.315 1 1 1 1 H56 bmse000717 1 4 1 1.315 1 1 1 1 H57 bmse000717 1 4 1 1.315 1 1 1 1 H58 bmse000717 1 4 1 1.315 1 1 1 1 H59 bmse000717 1 4 1 1.315 1 1 1 1 H60 bmse000717 1 5 1 1.247 1 1 1 1 H24 bmse000717 1 5 1 1.247 1 1 1 1 H25 bmse000717 1 5 1 1.247 1 1 1 1 H26 bmse000717 1 5 1 1.247 1 1 1 1 H27 bmse000717 1 5 1 1.247 1 1 1 1 H28 bmse000717 1 5 1 1.247 1 1 1 1 H29 bmse000717 1 5 1 1.247 1 1 1 1 H30 bmse000717 1 5 1 1.247 1 1 1 1 H31 bmse000717 1 5 1 1.247 1 1 1 1 H32 bmse000717 1 5 1 1.247 1 1 1 1 H33 bmse000717 1 5 1 1.247 1 1 1 1 H34 bmse000717 1 5 1 1.247 1 1 1 1 H35 bmse000717 1 5 1 1.247 1 1 1 1 H36 bmse000717 1 5 1 1.247 1 1 1 1 H37 bmse000717 1 5 1 1.247 1 1 1 1 H47 bmse000717 1 5 1 1.247 1 1 1 1 H48 bmse000717 1 5 1 1.247 1 1 1 1 H49 bmse000717 1 5 1 1.247 1 1 1 1 H50 bmse000717 1 5 1 1.247 1 1 1 1 H51 bmse000717 1 5 1 1.247 1 1 1 1 H52 bmse000717 1 5 1 1.247 1 1 1 1 H53 bmse000717 1 5 1 1.247 1 1 1 1 H54 bmse000717 1 5 1 1.247 1 1 1 1 H55 bmse000717 1 5 1 1.247 1 1 1 1 H56 bmse000717 1 5 1 1.247 1 1 1 1 H57 bmse000717 1 5 1 1.247 1 1 1 1 H58 bmse000717 1 5 1 1.247 1 1 1 1 H59 bmse000717 1 5 1 1.247 1 1 1 1 H60 bmse000717 1 6 1 0.831 1 1 1 1 H61 bmse000717 1 6 1 0.831 1 1 1 1 H62 bmse000717 1 6 1 0.831 1 1 1 1 H63 bmse000717 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000717 1 2 bmse000717 1 3 bmse000717 1 4 bmse000717 1 5 bmse000717 1 6 bmse000717 1 7 bmse000717 1 8 bmse000717 1 9 bmse000717 1 10 bmse000717 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 23047398 Height bmse000717 1 2 23417302 Height bmse000717 1 3 22654376 Height bmse000717 1 4 567275648 Height bmse000717 1 5 19217770 Height bmse000717 1 6 65369908 Height bmse000717 1 7 417011840 Height bmse000717 1 8 36219544 Height bmse000717 1 9 81932344 Height bmse000717 1 10 36392128 Height bmse000717 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 3.306 bmse000717 1 2 1 3.289 bmse000717 1 3 1 3.272 bmse000717 1 4 1 3.095 bmse000717 1 5 1 1.709 bmse000717 1 6 1 1.313 bmse000717 1 7 1 1.246 bmse000717 1 8 1 0.842 bmse000717 1 9 1 0.829 bmse000717 1 10 1 0.815 bmse000717 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 bmse000717 _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 bmse000717 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 bmse000717 2 2 $software_2 bmse000717 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000717 2 2 bmse000717 2 3 bmse000717 2 4 bmse000717 2 5 bmse000717 2 6 bmse000717 2 7 bmse000717 2 8 bmse000717 2 9 bmse000717 2 10 bmse000717 2 11 bmse000717 2 12 bmse000717 2 13 bmse000717 2 14 bmse000717 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 68.304 bmse000717 2 2 1 54.762 bmse000717 2 3 1 33.960 bmse000717 2 4 1 32.043 bmse000717 2 5 1 31.988 bmse000717 2 6 1 31.867 bmse000717 2 7 1 31.811 bmse000717 2 8 1 31.618 bmse000717 2 9 1 31.521 bmse000717 2 10 1 31.136 bmse000717 2 11 1 28.028 bmse000717 2 12 1 24.622 bmse000717 2 13 1 24.599 bmse000717 2 14 1 15.776 bmse000717 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 68.304 1 1 1 1 C3 bmse000717 2 2 1 54.762 1 1 1 1 C11 bmse000717 2 2 1 54.762 1 1 1 1 C12 bmse000717 2 2 1 54.762 1 1 1 1 C13 bmse000717 2 3 1 33.960 1 1 1 1 C10 bmse000717 2 3 1 33.960 1 1 1 1 C14 bmse000717 2 3 1 33.960 1 1 1 1 C15 bmse000717 2 3 1 33.960 1 1 1 1 C16 bmse000717 2 3 1 33.960 1 1 1 1 C17 bmse000717 2 3 1 33.960 1 1 1 1 C18 bmse000717 2 3 1 33.960 1 1 1 1 C19 bmse000717 2 3 1 33.960 1 1 1 1 C20 bmse000717 2 3 1 33.960 1 1 1 1 C4 bmse000717 2 3 1 33.960 1 1 1 1 C5 bmse000717 2 3 1 33.960 1 1 1 1 C6 bmse000717 2 3 1 33.960 1 1 1 1 C7 bmse000717 2 3 1 33.960 1 1 1 1 C8 bmse000717 2 3 1 33.960 1 1 1 1 C9 bmse000717 2 4 1 32.043 1 1 1 1 C10 bmse000717 2 4 1 32.043 1 1 1 1 C14 bmse000717 2 4 1 32.043 1 1 1 1 C15 bmse000717 2 4 1 32.043 1 1 1 1 C16 bmse000717 2 4 1 32.043 1 1 1 1 C17 bmse000717 2 4 1 32.043 1 1 1 1 C18 bmse000717 2 4 1 32.043 1 1 1 1 C19 bmse000717 2 4 1 32.043 1 1 1 1 C20 bmse000717 2 4 1 32.043 1 1 1 1 C4 bmse000717 2 4 1 32.043 1 1 1 1 C5 bmse000717 2 4 1 32.043 1 1 1 1 C6 bmse000717 2 4 1 32.043 1 1 1 1 C7 bmse000717 2 4 1 32.043 1 1 1 1 C8 bmse000717 2 4 1 32.043 1 1 1 1 C9 bmse000717 2 5 1 31.988 1 1 1 1 C10 bmse000717 2 5 1 31.988 1 1 1 1 C14 bmse000717 2 5 1 31.988 1 1 1 1 C15 bmse000717 2 5 1 31.988 1 1 1 1 C16 bmse000717 2 5 1 31.988 1 1 1 1 C17 bmse000717 2 5 1 31.988 1 1 1 1 C18 bmse000717 2 5 1 31.988 1 1 1 1 C19 bmse000717 2 5 1 31.988 1 1 1 1 C20 bmse000717 2 5 1 31.988 1 1 1 1 C4 bmse000717 2 5 1 31.988 1 1 1 1 C5 bmse000717 2 5 1 31.988 1 1 1 1 C6 bmse000717 2 5 1 31.988 1 1 1 1 C7 bmse000717 2 5 1 31.988 1 1 1 1 C8 bmse000717 2 5 1 31.988 1 1 1 1 C9 bmse000717 2 6 1 31.867 1 1 1 1 C10 bmse000717 2 6 1 31.867 1 1 1 1 C14 bmse000717 2 6 1 31.867 1 1 1 1 C15 bmse000717 2 6 1 31.867 1 1 1 1 C16 bmse000717 2 6 1 31.867 1 1 1 1 C17 bmse000717 2 6 1 31.867 1 1 1 1 C18 bmse000717 2 6 1 31.867 1 1 1 1 C19 bmse000717 2 6 1 31.867 1 1 1 1 C20 bmse000717 2 6 1 31.867 1 1 1 1 C4 bmse000717 2 6 1 31.867 1 1 1 1 C5 bmse000717 2 6 1 31.867 1 1 1 1 C6 bmse000717 2 6 1 31.867 1 1 1 1 C7 bmse000717 2 6 1 31.867 1 1 1 1 C8 bmse000717 2 6 1 31.867 1 1 1 1 C9 bmse000717 2 7 1 31.811 1 1 1 1 C10 bmse000717 2 7 1 31.811 1 1 1 1 C14 bmse000717 2 7 1 31.811 1 1 1 1 C15 bmse000717 2 7 1 31.811 1 1 1 1 C16 bmse000717 2 7 1 31.811 1 1 1 1 C17 bmse000717 2 7 1 31.811 1 1 1 1 C18 bmse000717 2 7 1 31.811 1 1 1 1 C19 bmse000717 2 7 1 31.811 1 1 1 1 C20 bmse000717 2 7 1 31.811 1 1 1 1 C4 bmse000717 2 7 1 31.811 1 1 1 1 C5 bmse000717 2 7 1 31.811 1 1 1 1 C6 bmse000717 2 7 1 31.811 1 1 1 1 C7 bmse000717 2 7 1 31.811 1 1 1 1 C8 bmse000717 2 7 1 31.811 1 1 1 1 C9 bmse000717 2 8 1 31.618 1 1 1 1 C10 bmse000717 2 8 1 31.618 1 1 1 1 C14 bmse000717 2 8 1 31.618 1 1 1 1 C15 bmse000717 2 8 1 31.618 1 1 1 1 C16 bmse000717 2 8 1 31.618 1 1 1 1 C17 bmse000717 2 8 1 31.618 1 1 1 1 C18 bmse000717 2 8 1 31.618 1 1 1 1 C19 bmse000717 2 8 1 31.618 1 1 1 1 C20 bmse000717 2 8 1 31.618 1 1 1 1 C4 bmse000717 2 8 1 31.618 1 1 1 1 C5 bmse000717 2 8 1 31.618 1 1 1 1 C6 bmse000717 2 8 1 31.618 1 1 1 1 C7 bmse000717 2 8 1 31.618 1 1 1 1 C8 bmse000717 2 8 1 31.618 1 1 1 1 C9 bmse000717 2 9 1 31.521 1 1 1 1 C10 bmse000717 2 9 1 31.521 1 1 1 1 C14 bmse000717 2 9 1 31.521 1 1 1 1 C15 bmse000717 2 9 1 31.521 1 1 1 1 C16 bmse000717 2 9 1 31.521 1 1 1 1 C17 bmse000717 2 9 1 31.521 1 1 1 1 C18 bmse000717 2 9 1 31.521 1 1 1 1 C19 bmse000717 2 9 1 31.521 1 1 1 1 C20 bmse000717 2 9 1 31.521 1 1 1 1 C4 bmse000717 2 9 1 31.521 1 1 1 1 C5 bmse000717 2 9 1 31.521 1 1 1 1 C6 bmse000717 2 9 1 31.521 1 1 1 1 C7 bmse000717 2 9 1 31.521 1 1 1 1 C8 bmse000717 2 9 1 31.521 1 1 1 1 C9 bmse000717 2 10 1 31.136 1 1 1 1 C10 bmse000717 2 10 1 31.136 1 1 1 1 C14 bmse000717 2 10 1 31.136 1 1 1 1 C15 bmse000717 2 10 1 31.136 1 1 1 1 C16 bmse000717 2 10 1 31.136 1 1 1 1 C17 bmse000717 2 10 1 31.136 1 1 1 1 C18 bmse000717 2 10 1 31.136 1 1 1 1 C19 bmse000717 2 10 1 31.136 1 1 1 1 C20 bmse000717 2 10 1 31.136 1 1 1 1 C4 bmse000717 2 10 1 31.136 1 1 1 1 C5 bmse000717 2 10 1 31.136 1 1 1 1 C6 bmse000717 2 10 1 31.136 1 1 1 1 C7 bmse000717 2 10 1 31.136 1 1 1 1 C8 bmse000717 2 10 1 31.136 1 1 1 1 C9 bmse000717 2 11 1 28.028 1 1 1 1 C10 bmse000717 2 11 1 28.028 1 1 1 1 C14 bmse000717 2 11 1 28.028 1 1 1 1 C15 bmse000717 2 11 1 28.028 1 1 1 1 C16 bmse000717 2 11 1 28.028 1 1 1 1 C17 bmse000717 2 11 1 28.028 1 1 1 1 C18 bmse000717 2 11 1 28.028 1 1 1 1 C19 bmse000717 2 11 1 28.028 1 1 1 1 C20 bmse000717 2 11 1 28.028 1 1 1 1 C4 bmse000717 2 11 1 28.028 1 1 1 1 C5 bmse000717 2 11 1 28.028 1 1 1 1 C6 bmse000717 2 11 1 28.028 1 1 1 1 C7 bmse000717 2 11 1 28.028 1 1 1 1 C8 bmse000717 2 11 1 28.028 1 1 1 1 C9 bmse000717 2 12 1 24.622 1 1 1 1 C10 bmse000717 2 12 1 24.622 1 1 1 1 C14 bmse000717 2 12 1 24.622 1 1 1 1 C15 bmse000717 2 12 1 24.622 1 1 1 1 C16 bmse000717 2 12 1 24.622 1 1 1 1 C17 bmse000717 2 12 1 24.622 1 1 1 1 C18 bmse000717 2 12 1 24.622 1 1 1 1 C19 bmse000717 2 12 1 24.622 1 1 1 1 C20 bmse000717 2 12 1 24.622 1 1 1 1 C4 bmse000717 2 12 1 24.622 1 1 1 1 C5 bmse000717 2 12 1 24.622 1 1 1 1 C6 bmse000717 2 12 1 24.622 1 1 1 1 C7 bmse000717 2 12 1 24.622 1 1 1 1 C8 bmse000717 2 12 1 24.622 1 1 1 1 C9 bmse000717 2 13 1 24.599 1 1 1 1 C10 bmse000717 2 13 1 24.599 1 1 1 1 C14 bmse000717 2 13 1 24.599 1 1 1 1 C15 bmse000717 2 13 1 24.599 1 1 1 1 C16 bmse000717 2 13 1 24.599 1 1 1 1 C17 bmse000717 2 13 1 24.599 1 1 1 1 C18 bmse000717 2 13 1 24.599 1 1 1 1 C19 bmse000717 2 13 1 24.599 1 1 1 1 C20 bmse000717 2 13 1 24.599 1 1 1 1 C4 bmse000717 2 13 1 24.599 1 1 1 1 C5 bmse000717 2 13 1 24.599 1 1 1 1 C6 bmse000717 2 13 1 24.599 1 1 1 1 C7 bmse000717 2 13 1 24.599 1 1 1 1 C8 bmse000717 2 13 1 24.599 1 1 1 1 C9 bmse000717 2 14 1 15.776 1 1 1 1 C21 bmse000717 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000717 2 2 bmse000717 2 3 bmse000717 2 4 bmse000717 2 5 bmse000717 2 6 bmse000717 2 7 bmse000717 2 8 bmse000717 2 9 bmse000717 2 10 bmse000717 2 11 bmse000717 2 12 bmse000717 2 13 bmse000717 2 14 bmse000717 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 30627412 Height bmse000717 2 2 99547680 Height bmse000717 2 3 80778560 Height bmse000717 2 4 110588728 Height bmse000717 2 5 118486456 Height bmse000717 2 6 81296216 Height bmse000717 2 7 66257476 Height bmse000717 2 8 61056368 Height bmse000717 2 9 85016952 Height bmse000717 2 10 61145908 Height bmse000717 2 11 46793516 Height bmse000717 2 12 64094664 Height bmse000717 2 13 127642872 Height bmse000717 2 14 133914384 Height bmse000717 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 68.319 bmse000717 2 2 1 54.778 bmse000717 2 3 1 33.971 bmse000717 2 4 1 32.060 bmse000717 2 5 1 32.004 bmse000717 2 6 1 31.885 bmse000717 2 7 1 31.830 bmse000717 2 8 1 31.630 bmse000717 2 9 1 31.541 bmse000717 2 10 1 31.152 bmse000717 2 11 1 28.045 bmse000717 2 12 1 24.636 bmse000717 2 13 1 24.616 bmse000717 2 14 1 15.791 bmse000717 2 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 bmse000717 _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 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 bmse000717 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 bmse000717 3 2 $software_2 bmse000717 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000717 3 2 bmse000717 3 3 bmse000717 3 4 bmse000717 3 5 bmse000717 3 6 bmse000717 3 7 bmse000717 3 8 bmse000717 3 9 bmse000717 3 10 bmse000717 3 11 bmse000717 3 12 bmse000717 3 13 bmse000717 3 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 68.305 negative bmse000717 3 2 1 54.765 positive bmse000717 3 3 1 33.966 negative bmse000717 3 4 1 32.039 negative bmse000717 3 5 1 31.996 negative bmse000717 3 6 1 31.870 negative bmse000717 3 7 1 31.817 negative bmse000717 3 8 1 31.625 negative bmse000717 3 9 1 31.529 negative bmse000717 3 10 1 31.141 negative bmse000717 3 11 1 28.036 negative bmse000717 3 12 1 24.616 negative bmse000717 3 13 1 15.784 positive bmse000717 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 68.305 1 1 1 1 C3 bmse000717 3 2 1 54.765 1 1 1 1 C11 bmse000717 3 2 1 54.765 1 1 1 1 C12 bmse000717 3 2 1 54.765 1 1 1 1 C13 bmse000717 3 3 1 33.966 1 1 1 1 C10 bmse000717 3 3 1 33.966 1 1 1 1 C14 bmse000717 3 3 1 33.966 1 1 1 1 C15 bmse000717 3 3 1 33.966 1 1 1 1 C16 bmse000717 3 3 1 33.966 1 1 1 1 C17 bmse000717 3 3 1 33.966 1 1 1 1 C18 bmse000717 3 3 1 33.966 1 1 1 1 C19 bmse000717 3 3 1 33.966 1 1 1 1 C20 bmse000717 3 3 1 33.966 1 1 1 1 C4 bmse000717 3 3 1 33.966 1 1 1 1 C5 bmse000717 3 3 1 33.966 1 1 1 1 C6 bmse000717 3 3 1 33.966 1 1 1 1 C7 bmse000717 3 3 1 33.966 1 1 1 1 C8 bmse000717 3 3 1 33.966 1 1 1 1 C9 bmse000717 3 4 1 32.039 1 1 1 1 C10 bmse000717 3 4 1 32.039 1 1 1 1 C14 bmse000717 3 4 1 32.039 1 1 1 1 C15 bmse000717 3 4 1 32.039 1 1 1 1 C16 bmse000717 3 4 1 32.039 1 1 1 1 C17 bmse000717 3 4 1 32.039 1 1 1 1 C18 bmse000717 3 4 1 32.039 1 1 1 1 C19 bmse000717 3 4 1 32.039 1 1 1 1 C20 bmse000717 3 4 1 32.039 1 1 1 1 C4 bmse000717 3 4 1 32.039 1 1 1 1 C5 bmse000717 3 4 1 32.039 1 1 1 1 C6 bmse000717 3 4 1 32.039 1 1 1 1 C7 bmse000717 3 4 1 32.039 1 1 1 1 C8 bmse000717 3 4 1 32.039 1 1 1 1 C9 bmse000717 3 5 1 31.996 1 1 1 1 C10 bmse000717 3 5 1 31.996 1 1 1 1 C14 bmse000717 3 5 1 31.996 1 1 1 1 C15 bmse000717 3 5 1 31.996 1 1 1 1 C16 bmse000717 3 5 1 31.996 1 1 1 1 C17 bmse000717 3 5 1 31.996 1 1 1 1 C18 bmse000717 3 5 1 31.996 1 1 1 1 C19 bmse000717 3 5 1 31.996 1 1 1 1 C20 bmse000717 3 5 1 31.996 1 1 1 1 C4 bmse000717 3 5 1 31.996 1 1 1 1 C5 bmse000717 3 5 1 31.996 1 1 1 1 C6 bmse000717 3 5 1 31.996 1 1 1 1 C7 bmse000717 3 5 1 31.996 1 1 1 1 C8 bmse000717 3 5 1 31.996 1 1 1 1 C9 bmse000717 3 6 1 31.870 1 1 1 1 C10 bmse000717 3 6 1 31.870 1 1 1 1 C14 bmse000717 3 6 1 31.870 1 1 1 1 C15 bmse000717 3 6 1 31.870 1 1 1 1 C16 bmse000717 3 6 1 31.870 1 1 1 1 C17 bmse000717 3 6 1 31.870 1 1 1 1 C18 bmse000717 3 6 1 31.870 1 1 1 1 C19 bmse000717 3 6 1 31.870 1 1 1 1 C20 bmse000717 3 6 1 31.870 1 1 1 1 C4 bmse000717 3 6 1 31.870 1 1 1 1 C5 bmse000717 3 6 1 31.870 1 1 1 1 C6 bmse000717 3 6 1 31.870 1 1 1 1 C7 bmse000717 3 6 1 31.870 1 1 1 1 C8 bmse000717 3 6 1 31.870 1 1 1 1 C9 bmse000717 3 7 1 31.817 1 1 1 1 C10 bmse000717 3 7 1 31.817 1 1 1 1 C14 bmse000717 3 7 1 31.817 1 1 1 1 C15 bmse000717 3 7 1 31.817 1 1 1 1 C16 bmse000717 3 7 1 31.817 1 1 1 1 C17 bmse000717 3 7 1 31.817 1 1 1 1 C18 bmse000717 3 7 1 31.817 1 1 1 1 C19 bmse000717 3 7 1 31.817 1 1 1 1 C20 bmse000717 3 7 1 31.817 1 1 1 1 C4 bmse000717 3 7 1 31.817 1 1 1 1 C5 bmse000717 3 7 1 31.817 1 1 1 1 C6 bmse000717 3 7 1 31.817 1 1 1 1 C7 bmse000717 3 7 1 31.817 1 1 1 1 C8 bmse000717 3 7 1 31.817 1 1 1 1 C9 bmse000717 3 8 1 31.625 1 1 1 1 C10 bmse000717 3 8 1 31.625 1 1 1 1 C14 bmse000717 3 8 1 31.625 1 1 1 1 C15 bmse000717 3 8 1 31.625 1 1 1 1 C16 bmse000717 3 8 1 31.625 1 1 1 1 C17 bmse000717 3 8 1 31.625 1 1 1 1 C18 bmse000717 3 8 1 31.625 1 1 1 1 C19 bmse000717 3 8 1 31.625 1 1 1 1 C20 bmse000717 3 8 1 31.625 1 1 1 1 C4 bmse000717 3 8 1 31.625 1 1 1 1 C5 bmse000717 3 8 1 31.625 1 1 1 1 C6 bmse000717 3 8 1 31.625 1 1 1 1 C7 bmse000717 3 8 1 31.625 1 1 1 1 C8 bmse000717 3 8 1 31.625 1 1 1 1 C9 bmse000717 3 9 1 31.529 1 1 1 1 C10 bmse000717 3 9 1 31.529 1 1 1 1 C14 bmse000717 3 9 1 31.529 1 1 1 1 C15 bmse000717 3 9 1 31.529 1 1 1 1 C16 bmse000717 3 9 1 31.529 1 1 1 1 C17 bmse000717 3 9 1 31.529 1 1 1 1 C18 bmse000717 3 9 1 31.529 1 1 1 1 C19 bmse000717 3 9 1 31.529 1 1 1 1 C20 bmse000717 3 9 1 31.529 1 1 1 1 C4 bmse000717 3 9 1 31.529 1 1 1 1 C5 bmse000717 3 9 1 31.529 1 1 1 1 C6 bmse000717 3 9 1 31.529 1 1 1 1 C7 bmse000717 3 9 1 31.529 1 1 1 1 C8 bmse000717 3 9 1 31.529 1 1 1 1 C9 bmse000717 3 10 1 31.141 1 1 1 1 C10 bmse000717 3 10 1 31.141 1 1 1 1 C14 bmse000717 3 10 1 31.141 1 1 1 1 C15 bmse000717 3 10 1 31.141 1 1 1 1 C16 bmse000717 3 10 1 31.141 1 1 1 1 C17 bmse000717 3 10 1 31.141 1 1 1 1 C18 bmse000717 3 10 1 31.141 1 1 1 1 C19 bmse000717 3 10 1 31.141 1 1 1 1 C20 bmse000717 3 10 1 31.141 1 1 1 1 C4 bmse000717 3 10 1 31.141 1 1 1 1 C5 bmse000717 3 10 1 31.141 1 1 1 1 C6 bmse000717 3 10 1 31.141 1 1 1 1 C7 bmse000717 3 10 1 31.141 1 1 1 1 C8 bmse000717 3 10 1 31.141 1 1 1 1 C9 bmse000717 3 11 1 28.036 1 1 1 1 C10 bmse000717 3 11 1 28.036 1 1 1 1 C14 bmse000717 3 11 1 28.036 1 1 1 1 C15 bmse000717 3 11 1 28.036 1 1 1 1 C16 bmse000717 3 11 1 28.036 1 1 1 1 C17 bmse000717 3 11 1 28.036 1 1 1 1 C18 bmse000717 3 11 1 28.036 1 1 1 1 C19 bmse000717 3 11 1 28.036 1 1 1 1 C20 bmse000717 3 11 1 28.036 1 1 1 1 C4 bmse000717 3 11 1 28.036 1 1 1 1 C5 bmse000717 3 11 1 28.036 1 1 1 1 C6 bmse000717 3 11 1 28.036 1 1 1 1 C7 bmse000717 3 11 1 28.036 1 1 1 1 C8 bmse000717 3 11 1 28.036 1 1 1 1 C9 bmse000717 3 12 1 24.616 1 1 1 1 C10 bmse000717 3 12 1 24.616 1 1 1 1 C14 bmse000717 3 12 1 24.616 1 1 1 1 C15 bmse000717 3 12 1 24.616 1 1 1 1 C16 bmse000717 3 12 1 24.616 1 1 1 1 C17 bmse000717 3 12 1 24.616 1 1 1 1 C18 bmse000717 3 12 1 24.616 1 1 1 1 C19 bmse000717 3 12 1 24.616 1 1 1 1 C20 bmse000717 3 12 1 24.616 1 1 1 1 C4 bmse000717 3 12 1 24.616 1 1 1 1 C5 bmse000717 3 12 1 24.616 1 1 1 1 C6 bmse000717 3 12 1 24.616 1 1 1 1 C7 bmse000717 3 12 1 24.616 1 1 1 1 C8 bmse000717 3 12 1 24.616 1 1 1 1 C9 bmse000717 3 13 1 15.784 1 1 1 1 C21 bmse000717 3 stop_ save_