data_bmse001123 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001123 _Entry.Title ; (E)-3,7,11,15-tetramethylhexadec-2-en-1-ol ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Maria Nesterova M. . . bmse001123 2 Lawrence Clos L. J. II bmse001123 3 Christopher Stancic C. . . bmse001123 4 Mark Anderson M. E. . bmse001123 5 John Markley J. L. . bmse001123 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001123 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001123 spectral_peak_list 4 bmse001123 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 bmse001123 '1H chemical shifts' 39 bmse001123 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2016-02-17 . original BMRB . bmse001123 2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001123 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001123 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 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 David Wheeler D. L. bmse001123 1 2 Tanya Barrett T. . bmse001123 1 3 Dennis Benson D. A. bmse001123 1 4 Stephen Bryant S. H. bmse001123 1 5 Kathi Canese K. . bmse001123 1 6 Vyacheslav Chetvenin V. . bmse001123 1 7 Deanna Church D. M. bmse001123 1 8 Michael DiCuccio M. . bmse001123 1 9 Ron Edgar R. . bmse001123 1 10 Scott Federhen S. . bmse001123 1 11 Lewis Geer L. Y. bmse001123 1 13 Yuri Kapustin Y. . bmse001123 1 14 Oleg Khovayko O. . bmse001123 1 15 David Landsman D. . bmse001123 1 16 David Lipman D. J. bmse001123 1 17 Thomas Madden T. L. bmse001123 1 18 Donna Maglott D. R. bmse001123 1 19 James Ostell J. . bmse001123 1 20 Vadim Miller V. . bmse001123 1 21 Kim Pruitt K. D. bmse001123 1 22 Gregory Schuler G. D. bmse001123 1 23 Edwin Sequeira E. . bmse001123 1 24 Steven Sherry S. T. bmse001123 1 25 Karl Sirotkin K. . bmse001123 1 26 Alexandre Souvorov A. . bmse001123 1 27 Grigory Starchenko G. . bmse001123 1 28 Roman Tatusov R. L. bmse001123 1 29 Tatiana Tatusova T. A. bmse001123 1 30 Lukas Wagner L. . bmse001123 1 31 Eugene Yaschenko E. . bmse001123 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001123 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lawrence Clos L. J. II bmse001123 2 2 M Jofre M. F. . bmse001123 2 3 James Ellinger J. J. . bmse001123 2 4 William Westler W. M. . bmse001123 2 5 John Markley J. L. . bmse001123 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001123 _Assembly.ID 1 _Assembly.Name (E)-3,7,11,15-tetramethylhexadec-2-en-1-ol _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' 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 (E)-3,7,11,15-tetramethylhexadec-2-en-1-ol 1 $entity_1 yes native no no bmse001123 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001123 O1 O bmse001123 1 2 1 1 1 1 BMET001123 C2 C bmse001123 1 3 1 1 1 1 BMET001123 C3 C bmse001123 1 4 1 1 1 1 BMET001123 C4 C bmse001123 1 5 1 1 1 1 BMET001123 C5 C bmse001123 1 6 1 1 1 1 BMET001123 C6 C bmse001123 1 7 1 1 1 1 BMET001123 C7 C bmse001123 1 8 1 1 1 1 BMET001123 C8 C bmse001123 1 9 1 1 1 1 BMET001123 C9 C bmse001123 1 10 1 1 1 1 BMET001123 C10 C bmse001123 1 11 1 1 1 1 BMET001123 C11 C bmse001123 1 12 1 1 1 1 BMET001123 C12 C bmse001123 1 13 1 1 1 1 BMET001123 C13 C bmse001123 1 14 1 1 1 1 BMET001123 C14 C bmse001123 1 15 1 1 1 1 BMET001123 C15 C bmse001123 1 16 1 1 1 1 BMET001123 C16 C bmse001123 1 17 1 1 1 1 BMET001123 C17 C bmse001123 1 18 1 1 1 1 BMET001123 C18 C bmse001123 1 19 1 1 1 1 BMET001123 C19 C bmse001123 1 20 1 1 1 1 BMET001123 C20 C bmse001123 1 21 1 1 1 1 BMET001123 C21 C bmse001123 1 22 1 1 1 1 BMET001123 H22 H bmse001123 1 23 1 1 1 1 BMET001123 H23 H bmse001123 1 24 1 1 1 1 BMET001123 H24 H bmse001123 1 25 1 1 1 1 BMET001123 H25 H bmse001123 1 26 1 1 1 1 BMET001123 H26 H bmse001123 1 27 1 1 1 1 BMET001123 H27 H bmse001123 1 28 1 1 1 1 BMET001123 H28 H bmse001123 1 29 1 1 1 1 BMET001123 H29 H bmse001123 1 30 1 1 1 1 BMET001123 H30 H bmse001123 1 31 1 1 1 1 BMET001123 H31 H bmse001123 1 32 1 1 1 1 BMET001123 H32 H bmse001123 1 33 1 1 1 1 BMET001123 H33 H bmse001123 1 34 1 1 1 1 BMET001123 H34 H bmse001123 1 35 1 1 1 1 BMET001123 H35 H bmse001123 1 36 1 1 1 1 BMET001123 H36 H bmse001123 1 37 1 1 1 1 BMET001123 H37 H bmse001123 1 38 1 1 1 1 BMET001123 H38 H bmse001123 1 39 1 1 1 1 BMET001123 H39 H bmse001123 1 40 1 1 1 1 BMET001123 H40 H bmse001123 1 41 1 1 1 1 BMET001123 H41 H bmse001123 1 42 1 1 1 1 BMET001123 H42 H bmse001123 1 43 1 1 1 1 BMET001123 H43 H bmse001123 1 44 1 1 1 1 BMET001123 H44 H bmse001123 1 45 1 1 1 1 BMET001123 H45 H bmse001123 1 46 1 1 1 1 BMET001123 H46 H bmse001123 1 47 1 1 1 1 BMET001123 H47 H bmse001123 1 48 1 1 1 1 BMET001123 H48 H bmse001123 1 49 1 1 1 1 BMET001123 H49 H bmse001123 1 50 1 1 1 1 BMET001123 H50 H bmse001123 1 51 1 1 1 1 BMET001123 H51 H bmse001123 1 52 1 1 1 1 BMET001123 H52 H bmse001123 1 53 1 1 1 1 BMET001123 H53 H bmse001123 1 54 1 1 1 1 BMET001123 H54 H bmse001123 1 55 1 1 1 1 BMET001123 H55 H bmse001123 1 56 1 1 1 1 BMET001123 H56 H bmse001123 1 57 1 1 1 1 BMET001123 H57 H bmse001123 1 58 1 1 1 1 BMET001123 H58 H bmse001123 1 59 1 1 1 1 BMET001123 H59 H bmse001123 1 60 1 1 1 1 BMET001123 H60 H bmse001123 1 61 1 1 1 1 BMET001123 H61 H bmse001123 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001123 _Entity.ID 1 _Entity.Name (E)-3,7,11,15-tetramethylhexadec-2-en-1-ol _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.Nonpolymer_comp_ID BMET001123 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 296.531000000001 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001123 $chem_comp_1 bmse001123 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 bmse001123 _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.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001123 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 bmse001123 _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 $entity_1 'chemical synthesis' bmse001123 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 bmse001123 _Chem_comp.ID BMET001123 _Chem_comp.Provenance BMRB _Chem_comp.Name (E)-3,7,11,15-tetramethylhexadec-2-en-1-ol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001123 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 61 _Chem_comp.Number_atoms_nh 21 _Chem_comp.InChI_code InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C20H40O _Chem_comp.Formula_weight 296.531000000001 _Chem_comp.Formula_mono_iso_wt_nat 296.307915900001 _Chem_comp.Formula_mono_iso_wt_13C 316.375012660001 _Chem_comp.Formula_mono_iso_wt_15N 296.307915900001 _Chem_comp.Formula_mono_iso_wt_13C_15N 316.375012660001 _Chem_comp.Image_file_name bmse001123.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001123.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 Phytol name bmse001123 BMET001123 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 BOTWFXYSPFMFNR-UHFFFAOYSA-N INCHI_KEY OpenBabel 2.3.2 bmse001123 BMET001123 BOTWFXYSPFMFNR-UHFFFAOYSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001123 BMET001123 BOTWFXYSPFMFNR-UHFFFAOYSA-N INCHI_KEY RDKit 2015.09.2 bmse001123 BMET001123 CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C SMILES_CANONICAL RDKit 2015.09.2 bmse001123 BMET001123 CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C SMILES_ISOMERIC RDKit 2015.09.2 bmse001123 BMET001123 CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001123 BMET001123 CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001123 BMET001123 InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3 INCHI OpenBabel 2.3.2 bmse001123 BMET001123 InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3 INCHI PUBCHEM_IUPAC na bmse001123 BMET001123 InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3 INCHI RDKit 2015.09.2 bmse001123 BMET001123 InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/t18-,19+/m1/s1 INCHI ALATIS 1 bmse001123 BMET001123 OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C SMILES OpenBabel 2.3.2 bmse001123 BMET001123 OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C SMILES_CANONICAL OpenBabel 2.3.2 bmse001123 BMET001123 OCC=C(CCCC(CCCC(CCCC(C)C)C)C)C SMILES RDKit 2015.09.2 bmse001123 BMET001123 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (E)-3,7,11,15-tetramethylhexadec-2-en-1-ol 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001123 BMET001123 3,7,11,15-tetramethyl-2-hexadecen-1-ol PUBCHEM_IUPAC_CAS_NAME na na bmse001123 BMET001123 3,7,11,15-tetramethylhexadec-2-en-1-ol PUBCHEM_IUPAC_NAME na na bmse001123 BMET001123 3,7,11,15-tetramethylhexadec-2-en-1-ol PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001123 BMET001123 3,7,11,15-tetramethylhexadec-2-en-1-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001123 BMET001123 3,7,11,15-tetramethylhexadec-2-en-1-ol PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001123 BMET001123 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _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 O1 O N 0 no 2.5369 0.75 1 bmse001123 BMET001123 C2 C N 0 no 12.0632 0.25 2 bmse001123 BMET001123 C3 C N 0 no 11.1972 0.75 3 bmse001123 BMET001123 C4 C N 0 no 8.5991 0.25 4 bmse001123 BMET001123 C5 C N 0 no 10.3312 0.25 5 bmse001123 BMET001123 C6 C N 0 no 9.4651 0.75 6 bmse001123 BMET001123 C7 C N 0 no 12.9292 0.75 7 bmse001123 BMET001123 C8 C N 0 no 7.7331 0.75 8 bmse001123 BMET001123 C9 C N 0 no 13.7953 0.25 9 bmse001123 BMET001123 C10 C N 0 no 14.6613 0.75 10 bmse001123 BMET001123 C11 C N 0 no 12.0632 -0.75 11 bmse001123 BMET001123 C12 C N 0 no 6.8671 0.25 12 bmse001123 BMET001123 C13 C N 0 no 8.5991 -0.75 13 bmse001123 BMET001123 C14 C N 0 no 15.5273 0.25 14 bmse001123 BMET001123 C15 C N 0 no 6.001 0.75 15 bmse001123 BMET001123 C16 C N 0 no 16.3933 0.75 16 bmse001123 BMET001123 C17 C N 0 no 15.5273 -0.75 17 bmse001123 BMET001123 C18 C N 0 no 5.135 0.25 18 bmse001123 BMET001123 C19 C N 0 no 5.135 -0.75 19 bmse001123 BMET001123 C20 C N 0 no 4.269 0.75 20 bmse001123 BMET001123 C21 C N 0 no 3.403 0.25 21 bmse001123 BMET001123 H22 H N 0 no 12.7993 -0.175 22 bmse001123 BMET001123 H23 H N 0 no 11.5957 1.225 23 bmse001123 BMET001123 H24 H N 0 no 10.7987 1.225 24 bmse001123 BMET001123 H25 H N 0 no 7.863 -0.175 25 bmse001123 BMET001123 H26 H N 0 no 9.9326 -0.2249 26 bmse001123 BMET001123 H27 H N 0 no 10.7297 -0.2249 27 bmse001123 BMET001123 H28 H N 0 no 9.8637 1.225 28 bmse001123 BMET001123 H29 H N 0 no 9.0666 1.225 29 bmse001123 BMET001123 H30 H N 0 no 13.3278 1.225 30 bmse001123 BMET001123 H31 H N 0 no 12.5307 1.225 31 bmse001123 BMET001123 H32 H N 0 no 8.1316 1.225 32 bmse001123 BMET001123 H33 H N 0 no 7.3346 1.225 33 bmse001123 BMET001123 H34 H N 0 no 13.3967 -0.2249 34 bmse001123 BMET001123 H35 H N 0 no 14.1938 -0.2249 35 bmse001123 BMET001123 H36 H N 0 no 15.0598 1.225 36 bmse001123 BMET001123 H37 H N 0 no 14.2628 1.225 37 bmse001123 BMET001123 H38 H N 0 no 11.4432 -0.75 38 bmse001123 BMET001123 H39 H N 0 no 12.0632 -1.37 39 bmse001123 BMET001123 H40 H N 0 no 12.6832 -0.75 40 bmse001123 BMET001123 H41 H N 0 no 6.4685 -0.2249 41 bmse001123 BMET001123 H42 H N 0 no 7.2656 -0.2249 42 bmse001123 BMET001123 H43 H N 0 no 7.9791 -0.75 43 bmse001123 BMET001123 H44 H N 0 no 8.5991 -1.37 44 bmse001123 BMET001123 H45 H N 0 no 9.2191 -0.75 45 bmse001123 BMET001123 H46 H N 0 no 15.5273 0.87 46 bmse001123 BMET001123 H47 H N 0 no 6.3996 1.225 47 bmse001123 BMET001123 H48 H N 0 no 5.6025 1.225 48 bmse001123 BMET001123 H49 H N 0 no 16.7033 0.2131 49 bmse001123 BMET001123 H50 H N 0 no 16.9303 1.06 50 bmse001123 BMET001123 H51 H N 0 no 16.0833 1.2869 51 bmse001123 BMET001123 H52 H N 0 no 14.9073 -0.75 52 bmse001123 BMET001123 H53 H N 0 no 15.5273 -1.37 53 bmse001123 BMET001123 H54 H N 0 no 16.1473 -0.75 54 bmse001123 BMET001123 H55 H N 0 no 4.515 -0.75 55 bmse001123 BMET001123 H56 H N 0 no 5.135 -1.37 56 bmse001123 BMET001123 H57 H N 0 no 5.755 -0.75 57 bmse001123 BMET001123 H58 H N 0 no 4.269 1.37 58 bmse001123 BMET001123 H59 H N 0 no 3.0044 -0.2249 59 bmse001123 BMET001123 H60 H N 0 no 3.8015 -0.2249 60 bmse001123 BMET001123 H61 H N 0 no 2.0 0.44 61 bmse001123 BMET001123 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O1 C21 no N 1 bmse001123 BMET001123 2 covalent SING O1 H61 no N 2 bmse001123 BMET001123 3 covalent SING C2 C3 no N 3 bmse001123 BMET001123 4 covalent SING C2 C7 no N 4 bmse001123 BMET001123 5 covalent SING C2 C11 no N 5 bmse001123 BMET001123 6 covalent SING C2 H22 no N 6 bmse001123 BMET001123 7 covalent SING C3 C5 no N 7 bmse001123 BMET001123 8 covalent SING C3 H23 no N 8 bmse001123 BMET001123 9 covalent SING C3 H24 no N 9 bmse001123 BMET001123 10 covalent SING C4 C6 no N 10 bmse001123 BMET001123 11 covalent SING C4 C8 no N 11 bmse001123 BMET001123 12 covalent SING C4 C13 no N 12 bmse001123 BMET001123 13 covalent SING C4 H25 no N 13 bmse001123 BMET001123 14 covalent SING C5 C6 no N 14 bmse001123 BMET001123 15 covalent SING C5 H26 no N 15 bmse001123 BMET001123 16 covalent SING C5 H27 no N 16 bmse001123 BMET001123 17 covalent SING C6 H28 no N 17 bmse001123 BMET001123 18 covalent SING C6 H29 no N 18 bmse001123 BMET001123 19 covalent SING C7 C9 no N 19 bmse001123 BMET001123 20 covalent SING C7 H30 no N 20 bmse001123 BMET001123 21 covalent SING C7 H31 no N 21 bmse001123 BMET001123 22 covalent SING C8 C12 no N 22 bmse001123 BMET001123 23 covalent SING C8 H32 no N 23 bmse001123 BMET001123 24 covalent SING C8 H33 no N 24 bmse001123 BMET001123 25 covalent SING C9 C10 no N 25 bmse001123 BMET001123 26 covalent SING C9 H34 no N 26 bmse001123 BMET001123 27 covalent SING C9 H35 no N 27 bmse001123 BMET001123 28 covalent SING C10 C14 no N 28 bmse001123 BMET001123 29 covalent SING C10 H36 no N 29 bmse001123 BMET001123 30 covalent SING C10 H37 no N 30 bmse001123 BMET001123 31 covalent SING C11 H38 no N 31 bmse001123 BMET001123 32 covalent SING C11 H39 no N 32 bmse001123 BMET001123 33 covalent SING C11 H40 no N 33 bmse001123 BMET001123 34 covalent SING C12 C15 no N 34 bmse001123 BMET001123 35 covalent SING C12 H41 no N 35 bmse001123 BMET001123 36 covalent SING C12 H42 no N 36 bmse001123 BMET001123 37 covalent SING C13 H43 no N 37 bmse001123 BMET001123 38 covalent SING C13 H44 no N 38 bmse001123 BMET001123 39 covalent SING C13 H45 no N 39 bmse001123 BMET001123 40 covalent SING C14 C16 no N 40 bmse001123 BMET001123 41 covalent SING C14 C17 no N 41 bmse001123 BMET001123 42 covalent SING C14 H46 no N 42 bmse001123 BMET001123 43 covalent SING C15 C18 no N 43 bmse001123 BMET001123 44 covalent SING C15 H47 no N 44 bmse001123 BMET001123 45 covalent SING C15 H48 no N 45 bmse001123 BMET001123 46 covalent SING C16 H49 no N 46 bmse001123 BMET001123 47 covalent SING C16 H50 no N 47 bmse001123 BMET001123 48 covalent SING C16 H51 no N 48 bmse001123 BMET001123 49 covalent SING C17 H52 no N 49 bmse001123 BMET001123 50 covalent SING C17 H53 no N 50 bmse001123 BMET001123 51 covalent SING C17 H54 no N 51 bmse001123 BMET001123 52 covalent SING C18 C19 no N 52 bmse001123 BMET001123 53 covalent DOUB C18 C20 no UNK 53 bmse001123 BMET001123 54 covalent SING C19 H55 no N 54 bmse001123 BMET001123 55 covalent SING C19 H56 no N 55 bmse001123 BMET001123 56 covalent SING C19 H57 no N 56 bmse001123 BMET001123 57 covalent SING C20 C21 no N 57 bmse001123 BMET001123 58 covalent SING C20 H58 no N 58 bmse001123 BMET001123 59 covalent SING C21 H59 no N 59 bmse001123 BMET001123 60 covalent SING C21 H60 no N 60 bmse001123 BMET001123 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_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_00923 . bmse001123 BMET001123 yes PubChem 145386 cid bmse001123 BMET001123 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001123 BMET001123 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001123 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 (E)-3,7,11,15-tetramethylhexadec-2-en-1-ol 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich Phytol '139912 Aldrich' bmse001123 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001123 1 3 TMS . . . . . reference 0.05 % . . . bmse001123 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 bmse001123 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm bmse001123 1 temperature 298 0.1 K bmse001123 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001123 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001123 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001123 1 'data analysis' bmse001123 1 'peak picking' bmse001123 1 processing bmse001123 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001123 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001123 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001123 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001123 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001123 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _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 bmse001123 _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 $kerry bmse001123 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001123 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001123 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001123 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001123 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001123 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001123 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001123 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001123 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001123 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 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001123 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001123 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001123 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001123 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001123 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001123 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001123 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001123 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001123 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001123 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001123 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001123 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001123 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001123 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001123 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001123 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001123 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001123 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001123 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001123 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001123 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001123 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001123 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001123 _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 C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001123 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001123 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_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001123 _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_ref_set01 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 bmse001123 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001123 1 3 '1D 13C' 1 $sample_1 bmse001123 1 4 '1D DEPT90' 1 $sample_1 bmse001123 1 5 '1D DEPT135' 1 $sample_1 bmse001123 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001123 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001123 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001123 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001123 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_topspin bmse001123 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 2 1 1 1 BMET001123 C2 C 13 32.0627 4 bmse001123 1 2 3 1 1 1 BMET001123 C3 C 13 37.0867 4 bmse001123 1 3 4 1 1 1 BMET001123 C4 C 13 32.5215 4 bmse001123 1 4 5 1 1 1 BMET001123 C5 C 13 24.4216 4 bmse001123 1 5 6 1 1 1 BMET001123 C6 C 13 37.1002 4 bmse001123 1 6 7 1 1 1 BMET001123 C7 C 13 37.0867 4 bmse001123 1 7 8 1 1 1 BMET001123 C8 C 13 37.0867 4 bmse001123 1 8 9 1 1 1 BMET001123 C9 C 13 23.2623 4 bmse001123 1 9 10 1 1 1 BMET001123 C10 C 13 39.177 1 bmse001123 1 10 11 1 1 1 BMET001123 C11 C 13 19.5527 1 bmse001123 1 11 12 1 1 1 BMET001123 C12 C 13 23.2623 4 bmse001123 1 12 13 1 1 1 BMET001123 C13 C 13 19.5527 1 bmse001123 1 13 14 1 1 1 BMET001123 C14 C 13 28.0539 1 bmse001123 1 14 15 1 1 1 BMET001123 C15 C 13 39.7704 1 bmse001123 1 15 16 1 1 1 BMET001123 C16 C 13 22.7319 1 bmse001123 1 16 17 1 1 1 BMET001123 C17 C 13 22.7319 1 bmse001123 1 17 18 1 1 1 BMET001123 C18 C 13 140.2921 1 bmse001123 1 18 19 1 1 1 BMET001123 C19 C 13 16.1522 1 bmse001123 1 19 20 1 1 1 BMET001123 C20 C 13 123.0867 1 bmse001123 1 20 21 1 1 1 BMET001123 C21 C 13 59.2352 1 bmse001123 1 21 22 1 1 1 BMET001123 H22 H 1 1.3862 4 bmse001123 1 22 23 1 1 1 BMET001123 H23 H 1 1.0729 4 bmse001123 1 23 24 1 1 1 BMET001123 H24 H 1 1.2525 4 bmse001123 1 24 25 1 1 1 BMET001123 H25 H 1 2.0533 4 bmse001123 1 25 26 1 1 1 BMET001123 H26 H 1 1.2584 4 bmse001123 1 26 27 1 1 1 BMET001123 H27 H 1 1.2584 4 bmse001123 1 27 28 1 1 1 BMET001123 H28 H 1 1.0729 4 bmse001123 1 28 29 1 1 1 BMET001123 H29 H 1 1.0729 4 bmse001123 1 29 30 1 1 1 BMET001123 H30 H 1 1.0729 4 bmse001123 1 30 31 1 1 1 BMET001123 H31 H 1 1.0729 4 bmse001123 1 31 32 1 1 1 BMET001123 H32 H 1 1.0729 4 bmse001123 1 32 33 1 1 1 BMET001123 H33 H 1 1.0729 4 bmse001123 1 33 34 1 1 1 BMET001123 H34 H 1 1.2584 4 bmse001123 1 34 35 1 1 1 BMET001123 H35 H 1 1.7411 4 bmse001123 1 35 36 1 1 1 BMET001123 H36 H 1 1.1417 1 bmse001123 1 36 37 1 1 1 BMET001123 H37 H 1 1.1417 1 bmse001123 1 37 38 1 1 1 BMET001123 H38 H 1 0.8525 1 bmse001123 1 38 39 1 1 1 BMET001123 H39 H 1 0.8525 1 bmse001123 1 39 40 1 1 1 BMET001123 H40 H 1 0.8525 1 bmse001123 1 40 41 1 1 1 BMET001123 H41 H 1 1.7411 4 bmse001123 1 41 42 1 1 1 BMET001123 H42 H 1 1.7411 4 bmse001123 1 42 43 1 1 1 BMET001123 H43 H 1 0.8525 1 bmse001123 1 43 44 1 1 1 BMET001123 H44 H 1 0.8525 1 bmse001123 1 44 45 1 1 1 BMET001123 H45 H 1 0.8525 1 bmse001123 1 45 46 1 1 1 BMET001123 H46 H 1 1.078 1 bmse001123 1 46 47 1 1 1 BMET001123 H47 H 1 1.9907 1 bmse001123 1 47 48 1 1 1 BMET001123 H48 H 1 1.9907 1 bmse001123 1 48 49 1 1 1 BMET001123 H49 H 1 0.875 1 bmse001123 1 49 50 1 1 1 BMET001123 H50 H 1 0.875 1 bmse001123 1 50 51 1 1 1 BMET001123 H51 H 1 0.875 1 bmse001123 1 51 52 1 1 1 BMET001123 H52 H 1 0.875 1 bmse001123 1 52 53 1 1 1 BMET001123 H53 H 1 0.875 1 bmse001123 1 53 54 1 1 1 BMET001123 H54 H 1 0.875 1 bmse001123 1 54 55 1 1 1 BMET001123 H55 H 1 1.6734 1 bmse001123 1 55 56 1 1 1 BMET001123 H56 H 1 1.6734 1 bmse001123 1 56 57 1 1 1 BMET001123 H57 H 1 1.6734 1 bmse001123 1 57 58 1 1 1 BMET001123 H58 H 1 5.4091 1 bmse001123 1 58 59 1 1 1 BMET001123 H59 H 1 4.1427 1 bmse001123 1 59 60 1 1 1 BMET001123 H60 H 1 4.1427 1 bmse001123 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 1 bmse001123 1 1 3 bmse001123 1 2 2 bmse001123 1 2 5 bmse001123 1 2 6 bmse001123 1 2 7 bmse001123 1 3 4 bmse001123 1 3 8 bmse001123 1 3 11 bmse001123 1 4 21 bmse001123 1 4 24 bmse001123 1 5 22 bmse001123 1 5 23 bmse001123 1 5 27 bmse001123 1 5 28 bmse001123 1 5 29 bmse001123 1 5 30 bmse001123 1 5 31 bmse001123 1 5 32 bmse001123 1 6 25 bmse001123 1 6 26 bmse001123 1 6 33 bmse001123 1 6 34 bmse001123 1 6 40 bmse001123 1 6 41 bmse001123 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001123 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001123 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_topspin bmse001123 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001123 3 2 bmse001123 3 3 bmse001123 3 4 bmse001123 3 5 bmse001123 3 6 bmse001123 3 7 bmse001123 3 8 bmse001123 3 9 bmse001123 3 10 bmse001123 3 11 bmse001123 3 12 bmse001123 3 13 bmse001123 3 14 bmse001123 3 15 bmse001123 3 16 bmse001123 3 17 bmse001123 3 18 bmse001123 3 19 bmse001123 3 20 bmse001123 3 21 bmse001123 3 22 bmse001123 3 23 bmse001123 3 24 bmse001123 3 25 bmse001123 3 26 bmse001123 3 27 bmse001123 3 28 bmse001123 3 29 bmse001123 3 30 bmse001123 3 31 bmse001123 3 32 bmse001123 3 33 bmse001123 3 34 bmse001123 3 35 bmse001123 3 36 bmse001123 3 37 bmse001123 3 38 bmse001123 3 39 bmse001123 3 40 bmse001123 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.49 'relative height' bmse001123 3 2 2.86 'relative height' bmse001123 3 3 1.29 'relative height' bmse001123 3 4 2.72 'relative height' bmse001123 3 5 2.73 'relative height' bmse001123 3 6 1.49 'relative height' bmse001123 3 7 4.38 'relative height' bmse001123 3 8 7.49 'relative height' bmse001123 3 9 2.93 'relative height' bmse001123 3 10 4.44 'relative height' bmse001123 3 11 3.29 'relative height' bmse001123 3 12 3.42 'relative height' bmse001123 3 13 2.75 'relative height' bmse001123 3 14 1.09 'relative height' bmse001123 3 15 0.99 'relative height' bmse001123 3 16 2.24 'relative height' bmse001123 3 17 2.32 'relative height' bmse001123 3 18 2.79 'relative height' bmse001123 3 19 2.32 'relative height' bmse001123 3 20 2.87 'relative height' bmse001123 3 21 2.92 'relative height' bmse001123 3 22 1.15 'relative height' bmse001123 3 23 2.41 'relative height' bmse001123 3 24 6.12 'relative height' bmse001123 3 25 1.07 'relative height' bmse001123 3 26 1.01 'relative height' bmse001123 3 27 2.18 'relative height' bmse001123 3 28 1.97 'relative height' bmse001123 3 29 3.49 'relative height' bmse001123 3 30 3.46 'relative height' bmse001123 3 31 3.52 'relative height' bmse001123 3 32 1.98 'relative height' bmse001123 3 33 7.14 'relative height' bmse001123 3 34 8.91 'relative height' bmse001123 3 35 2.98 'relative height' bmse001123 3 36 2.11 'relative height' bmse001123 3 37 4.14 'relative height' bmse001123 3 38 2.12 'relative height' bmse001123 3 39 1.43 'relative height' bmse001123 3 40 3.40 'relative height' bmse001123 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 140.6241 bmse001123 3 2 1 140.2921 bmse001123 3 3 1 123.9264 bmse001123 3 4 1 123.0544 bmse001123 3 5 1 59.4062 bmse001123 3 6 1 59.1163 bmse001123 3 7 1 39.8731 bmse001123 3 8 1 39.3589 bmse001123 3 9 1 37.4213 bmse001123 3 10 1 37.3760 bmse001123 3 11 1 37.3517 bmse001123 3 12 1 37.3058 bmse001123 3 13 1 37.2791 bmse001123 3 14 1 36.9300 bmse001123 3 15 1 36.8310 bmse001123 3 16 1 36.7568 bmse001123 3 17 1 36.6559 bmse001123 3 18 1 32.7896 bmse001123 3 19 1 32.7637 bmse001123 3 20 1 32.6885 bmse001123 3 21 1 32.6742 bmse001123 3 22 1 32.6565 bmse001123 3 23 1 32.1759 bmse001123 3 24 1 27.9790 bmse001123 3 25 1 25.7142 bmse001123 3 26 1 25.6957 bmse001123 3 27 1 25.1432 bmse001123 3 28 1 25.1257 bmse001123 3 29 1 24.8182 bmse001123 3 30 1 24.8057 bmse001123 3 31 1 24.4698 bmse001123 3 32 1 23.4692 bmse001123 3 33 1 22.7319 bmse001123 3 34 1 22.6368 bmse001123 3 35 1 19.7523 bmse001123 3 36 1 19.7194 bmse001123 3 37 1 19.6819 bmse001123 3 38 1 19.6547 bmse001123 3 39 1 19.6159 bmse001123 3 40 1 16.1825 bmse001123 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 2 1 18 140.2921 1 17 1 1 1 BMET001123 C18 bmse001123 3 24 1 . 27.9790 . . 1 1 1 BMET001123 c14 bmse001123 3 33 1 . 22.7319 . . 1 1 1 BMET001123 c16 bmse001123 3 34 1 . 22.6368 . . 1 1 1 BMET001123 c17 bmse001123 3 35 1 . 19.7523 . . 1 1 1 BMET001123 c13 bmse001123 3 37 1 . 19.6819 . . 1 1 1 BMET001123 c11 bmse001123 3 4 1 20 123.0544 1 19 1 1 1 BMET001123 C20 bmse001123 3 40 1 . 16.1825 . . 1 1 1 BMET001123 c19 bmse001123 3 5 1 21 59.4062 1 20 1 1 1 BMET001123 C21 bmse001123 3 7 1 . 39.8731 . . 1 1 1 BMET001123 c15 bmse001123 3 8 1 10 39.3589 1 9 1 1 1 BMET001123 C10 bmse001123 3 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001123 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001123 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001123 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001123 4 2 bmse001123 4 3 bmse001123 4 4 bmse001123 4 5 bmse001123 4 6 bmse001123 4 7 bmse001123 4 8 bmse001123 4 9 bmse001123 4 10 bmse001123 4 11 bmse001123 4 12 bmse001123 4 13 bmse001123 4 14 bmse001123 4 15 bmse001123 4 16 bmse001123 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 4.27 'relative height' bmse001123 4 2 7.46 'relative height' bmse001123 4 3 8.99 'relative height' bmse001123 4 4 4.52 'relative height' bmse001123 4 5 8.17 'relative height' bmse001123 4 6 4.96 'relative height' bmse001123 4 7 5.32 'relative height' bmse001123 4 8 4.25 'relative height' bmse001123 4 9 3.58 'relative height' bmse001123 4 10 3.32 'relative height' bmse001123 4 11 5.87 'relative height' bmse001123 4 12 7.09 'relative height' bmse001123 4 13 4.45 'relative height' bmse001123 4 14 7.56 'relative height' bmse001123 4 15 3.41 'relative height' bmse001123 4 16 15.00 'relative height' bmse001123 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 123.0440 bmse001123 4 2 1 39.8681 bmse001123 4 3 1 39.3503 bmse001123 4 4 1 37.4132 bmse001123 4 5 1 37.3684 bmse001123 4 6 1 37.3473 bmse001123 4 7 1 37.2968 bmse001123 4 8 1 37.2721 bmse001123 4 9 1 36.7478 bmse001123 4 10 1 36.6470 bmse001123 4 11 1 32.7799 bmse001123 4 12 1 32.7578 bmse001123 4 13 1 32.6781 bmse001123 4 14 1 32.6657 bmse001123 4 15 1 32.1676 bmse001123 4 16 1 27.9741 bmse001123 4 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001123 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001123 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_topspin bmse001123 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001123 5 2 bmse001123 5 3 bmse001123 5 4 bmse001123 5 5 bmse001123 5 6 bmse001123 5 7 bmse001123 5 8 bmse001123 5 9 bmse001123 5 10 bmse001123 5 11 bmse001123 5 12 bmse001123 5 13 bmse001123 5 14 bmse001123 5 15 bmse001123 5 16 bmse001123 5 17 bmse001123 5 18 bmse001123 5 19 bmse001123 5 20 bmse001123 5 21 bmse001123 5 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 3.38 'relative height' bmse001123 5 2 6.65 'relative height' bmse001123 5 3 -2.62 'relative height' bmse001123 5 4 -1.26 'relative height' bmse001123 5 5 -2.83 'relative height' bmse001123 5 6 -4.42 'relative height' bmse001123 5 7 -2.03 'relative height' bmse001123 5 8 -3.64 'relative height' bmse001123 5 9 -2.51 'relative height' bmse001123 5 10 -1.91 'relative height' bmse001123 5 11 -1.77 'relative height' bmse001123 5 12 8.12 'relative height' bmse001123 5 13 8.71 'relative height' bmse001123 5 14 15.00 'relative height' bmse001123 5 15 -2.16 'relative height' bmse001123 5 16 -1.94 'relative height' bmse001123 5 17 -2.34 'relative height' bmse001123 5 18 3.67 'relative height' bmse001123 5 19 3.34 'relative height' bmse001123 5 20 2.19 'relative height' bmse001123 5 21 0.77 'relative height' bmse001123 5 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 1 123.9590 bmse001123 5 2 1 123.0867 bmse001123 5 3 1 59.4406 bmse001123 5 4 1 59.1477 bmse001123 5 5 1 39.9113 bmse001123 5 6 1 39.3951 bmse001123 5 7 1 37.4577 bmse001123 5 8 1 37.4132 bmse001123 5 9 1 37.3415 bmse001123 5 10 1 36.7925 bmse001123 5 11 1 36.6915 bmse001123 5 12 1 32.8030 bmse001123 5 13 1 32.7108 bmse001123 5 14 1 28.0189 bmse001123 5 15 1 24.8539 bmse001123 5 16 1 24.8417 bmse001123 5 17 1 24.5073 bmse001123 5 18 1 22.7727 bmse001123 5 19 1 22.6729 bmse001123 5 20 1 19.7193 bmse001123 5 21 1 16.2265 bmse001123 5 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001123 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001123 6 2 H 1 'Full H' 12.99 ppm bmse001123 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_topspin bmse001123 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001123 6 2 bmse001123 6 3 bmse001123 6 4 bmse001123 6 5 bmse001123 6 6 bmse001123 6 7 bmse001123 6 8 bmse001123 6 9 bmse001123 6 10 bmse001123 6 11 bmse001123 6 12 bmse001123 6 13 bmse001123 6 14 bmse001123 6 15 bmse001123 6 16 bmse001123 6 17 bmse001123 6 18 bmse001123 6 19 bmse001123 6 20 bmse001123 6 21 bmse001123 6 22 bmse001123 6 23 bmse001123 6 24 bmse001123 6 25 bmse001123 6 26 bmse001123 6 27 bmse001123 6 28 bmse001123 6 29 bmse001123 6 30 bmse001123 6 31 bmse001123 6 32 bmse001123 6 33 bmse001123 6 34 bmse001123 6 35 bmse001123 6 36 bmse001123 6 37 bmse001123 6 38 bmse001123 6 39 bmse001123 6 40 bmse001123 6 41 bmse001123 6 42 bmse001123 6 43 bmse001123 6 44 bmse001123 6 45 bmse001123 6 46 bmse001123 6 47 bmse001123 6 48 bmse001123 6 49 bmse001123 6 50 bmse001123 6 51 bmse001123 6 52 bmse001123 6 53 bmse001123 6 54 bmse001123 6 55 bmse001123 6 56 bmse001123 6 57 bmse001123 6 58 bmse001123 6 59 bmse001123 6 60 bmse001123 6 61 bmse001123 6 62 bmse001123 6 63 bmse001123 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.50 'relative height' bmse001123 6 2 0.98 'relative height' bmse001123 6 3 0.86 'relative height' bmse001123 6 4 0.51 'relative height' bmse001123 6 5 2.41 'relative height' bmse001123 6 6 2.35 'relative height' bmse001123 6 7 1.12 'relative height' bmse001123 6 8 1.07 'relative height' bmse001123 6 9 0.65 'relative height' bmse001123 6 10 0.54 'relative height' bmse001123 6 11 0.61 'relative height' bmse001123 6 12 0.94 'relative height' bmse001123 6 13 0.66 'relative height' bmse001123 6 14 0.58 'relative height' bmse001123 6 15 2.98 'relative height' bmse001123 6 16 6.30 'relative height' bmse001123 6 17 0.96 'relative height' bmse001123 6 18 1.25 'relative height' bmse001123 6 19 1.06 'relative height' bmse001123 6 20 0.58 'relative height' bmse001123 6 21 0.59 'relative height' bmse001123 6 22 0.78 'relative height' bmse001123 6 23 1.20 'relative height' bmse001123 6 24 1.44 'relative height' bmse001123 6 25 1.38 'relative height' bmse001123 6 26 1.00 'relative height' bmse001123 6 27 0.77 'relative height' bmse001123 6 28 0.57 'relative height' bmse001123 6 29 0.72 'relative height' bmse001123 6 30 0.65 'relative height' bmse001123 6 31 1.00 'relative height' bmse001123 6 32 1.08 'relative height' bmse001123 6 33 1.94 'relative height' bmse001123 6 34 1.77 'relative height' bmse001123 6 35 2.62 'relative height' bmse001123 6 36 4.04 'relative height' bmse001123 6 37 2.50 'relative height' bmse001123 6 38 1.73 'relative height' bmse001123 6 39 0.80 'relative height' bmse001123 6 40 0.60 'relative height' bmse001123 6 41 1.16 'relative height' bmse001123 6 42 1.14 'relative height' bmse001123 6 43 1.68 'relative height' bmse001123 6 44 1.20 'relative height' bmse001123 6 45 1.25 'relative height' bmse001123 6 46 1.20 'relative height' bmse001123 6 47 0.83 'relative height' bmse001123 6 48 0.83 'relative height' bmse001123 6 49 0.62 'relative height' bmse001123 6 50 1.17 'relative height' bmse001123 6 51 1.22 'relative height' bmse001123 6 52 1.83 'relative height' bmse001123 6 53 1.75 'relative height' bmse001123 6 54 1.63 'relative height' bmse001123 6 55 1.51 'relative height' bmse001123 6 56 1.34 'relative height' bmse001123 6 57 1.21 'relative height' bmse001123 6 58 0.77 'relative height' bmse001123 6 59 13.71 'relative height' bmse001123 6 60 15.00 'relative height' bmse001123 6 61 7.37 'relative height' bmse001123 6 62 6.42 'relative height' bmse001123 6 63 6.53 'relative height' bmse001123 6 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 5.4243 bmse001123 6 2 1 5.4104 bmse001123 6 3 1 5.4082 bmse001123 6 4 1 5.3965 bmse001123 6 5 1 4.1598 bmse001123 6 6 1 4.1459 bmse001123 6 7 1 4.1329 bmse001123 6 8 1 4.1187 bmse001123 6 9 1 2.0476 bmse001123 6 10 1 2.0078 bmse001123 6 11 1 2.0005 bmse001123 6 12 1 1.9893 bmse001123 6 13 1 1.9774 bmse001123 6 14 1 1.9710 bmse001123 6 15 1 1.7360 bmse001123 6 16 1 1.6687 bmse001123 6 17 1 1.5356 bmse001123 6 18 1 1.5223 bmse001123 6 19 1 1.5090 bmse001123 6 20 1 1.4958 bmse001123 6 21 1 1.4147 bmse001123 6 22 1 1.4029 bmse001123 6 23 1 1.3891 bmse001123 6 24 1 1.3765 bmse001123 6 25 1 1.3656 bmse001123 6 26 1 1.3539 bmse001123 6 27 1 1.3385 bmse001123 6 28 1 1.3285 bmse001123 6 29 1 1.3177 bmse001123 6 30 1 1.3092 bmse001123 6 31 1 1.2944 bmse001123 6 32 1 1.2896 bmse001123 6 33 1 1.2780 bmse001123 6 34 1 1.2729 bmse001123 6 35 1 1.2616 bmse001123 6 36 1 1.2473 bmse001123 6 37 1 1.2327 bmse001123 6 38 1 1.2264 bmse001123 6 39 1 1.2067 bmse001123 6 40 1 1.1950 bmse001123 6 41 1 1.1540 bmse001123 6 42 1 1.1458 bmse001123 6 43 1 1.1401 bmse001123 6 44 1 1.1344 bmse001123 6 45 1 1.1270 bmse001123 6 46 1 1.1219 bmse001123 6 47 1 1.1142 bmse001123 6 48 1 1.1089 bmse001123 6 49 1 1.1030 bmse001123 6 50 1 1.0918 bmse001123 6 51 1 1.0883 bmse001123 6 52 1 1.0729 bmse001123 6 53 1 1.0676 bmse001123 6 54 1 1.0637 bmse001123 6 55 1 1.0581 bmse001123 6 56 1 1.0535 bmse001123 6 57 1 1.0486 bmse001123 6 58 1 1.0389 bmse001123 6 59 1 0.8727 bmse001123 6 60 1 0.8590 bmse001123 6 61 1 0.8498 bmse001123 6 62 1 0.8430 bmse001123 6 63 1 0.8367 bmse001123 6 stop_ save_