data_bmse000850 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000850 _Entry.Title D_sphingosine _Entry.Version_type update _Entry.Submission_date 2011-11-02 _Entry.Accession_date 2011-11-02 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-11-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name D_sphingosine 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 Francisca Jofre ? ? ? bmse000850 2 Mark Anderson ? E. ? bmse000850 3 John Markley ? L. ? bmse000850 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000850 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000850 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000850 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 98 bmse000850 "1H chemical shifts" 53 bmse000850 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-11-02 2011-11-02 original BMRB "Original spectra from MMC" bmse000850 2 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000850 3 2012-02-03 2012-02-03 update BMRB "removed existing spectral peaks" bmse000850 4 2012-02-03 2012-02-03 update BMRB "Updating or adding transitions and assignments - again" bmse000850 5 2012-03-19 2012-03-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000850 6 2012-03-19 2012-03-19 update BMRB "Updating or adding transitions and assignments - again" bmse000850 7 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000850 8 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 126596890 to database loop" bmse000850 9 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000850 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000850 _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 _Citation.Details ? 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 D. Wheeler D. L. ? bmse000850 1 2 T. Barrett T. ? ? bmse000850 1 3 D. Benson D. A. ? bmse000850 1 4 S. Bryant S. H. ? bmse000850 1 5 K. Canese K. ? ? bmse000850 1 6 V. Chetvenin V. ? ? bmse000850 1 7 D. Church D. M. ? bmse000850 1 8 M. DiCuccio M. ? ? bmse000850 1 9 R. Edgar R. ? ? bmse000850 1 10 S. Federhen S. ? ? bmse000850 1 11 L. Geer L. Y. ? bmse000850 1 12 W. Helmberg W. ? ? bmse000850 1 13 Y. Kapustin Y. ? ? bmse000850 1 14 D. Kenton D. L. ? bmse000850 1 15 O. Khovayko O. ? ? bmse000850 1 16 D. Lipman D. J. ? bmse000850 1 17 T. Madden T. L. ? bmse000850 1 18 D. Maglott D. R. ? bmse000850 1 19 J. Ostell J. ? ? bmse000850 1 20 K. Pruitt K. D. ? bmse000850 1 21 G. Schuler G. D. ? bmse000850 1 22 L. Schriml L. M. ? bmse000850 1 23 E. Sequeira E. ? ? bmse000850 1 24 S. Sherry S. T. ? bmse000850 1 25 K. Sirotkin K. ? ? bmse000850 1 26 A. Souvorov A. ? ? bmse000850 1 27 G. Starchenko G. ? ? bmse000850 1 28 T. Suzek T. O. ? bmse000850 1 29 R. Tatusov R. ? ? bmse000850 1 30 T. Tatusova T. A. ? bmse000850 1 31 L. Bagner L. ? ? bmse000850 1 32 E. Yaschenko E. ? ? bmse000850 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000850 _Assembly.ID 1 _Assembly.Name D-Sphingosine _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 D-Sphingosine 1 $D-Sphingosine yes native no no ? ? ? bmse000850 1 stop_ save_ save_D-Sphingosine _Entity.Sf_category entity _Entity.Sf_framecode D-Sphingosine _Entity.Entry_ID bmse000850 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name D-Sphingosine _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 bmse000850 1 stop_ save_ 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 bmse000850 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $D-Sphingosine . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000850 1 stop_ save_ 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 bmse000850 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $D-Sphingosine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000850 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000850 _Chem_comp.ID 1 _Chem_comp.Name D-Sphingosine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000850 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C18 H37 N O2' _Chem_comp.Formula_weight 299.49188 _Chem_comp.Formula_mono_iso_wt_nat 299.2824294371 _Chem_comp.Formula_mono_iso_wt_13C 317.3428165175 _Chem_comp.Formula_mono_iso_wt_15N 300.2794643303 _Chem_comp.Formula_mono_iso_wt_13C_15N 318.3398514107 _Chem_comp.Image_file_name standards/D_sphingosine/lit/5280335.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/D_sphingosine/lit/5280335.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID D-Sphingosine synonym bmse000850 1 Sphingosine synonym bmse000850 1 trans-D-erythro-2-Amino-4-octadecene-1,3-diol synonym bmse000850 1 4-Sphingenine synonym bmse000850 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 (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol PUBCHEM_IUPAC_NAME bmse000850 1 (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000850 1 (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol PUBCHEM_IUPAC_OPENEYE_NAME bmse000850 1 (E,2S,3R)-2-amino-4-octadecene-1,3-diol PUBCHEM_IUPAC_CAS_NAME bmse000850 1 (E,2S,3R)-2-azanyloctadec-4-ene-1,3-diol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000850 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCCCC=CC(C(CO)N)O bmse000850 1 isomeric CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O bmse000850 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 14.9904 -1.6550 bmse000850 1 O2 O ? ? ? ? 16.7224 1.3450 bmse000850 1 N3 N ? ? ? ? 16.7224 -0.6550 bmse000850 1 C4 C ? ? ? ? 8.0622 -0.6550 bmse000850 1 C5 C ? ? ? ? 7.1962 -0.1550 bmse000850 1 C6 C ? ? ? ? 8.9282 -0.1550 bmse000850 1 C7 C ? ? ? ? 6.3301 -0.6550 bmse000850 1 C8 C ? ? ? ? 9.7942 -0.6550 bmse000850 1 C9 C ? ? ? ? 5.4641 -0.1550 bmse000850 1 C10 C ? ? ? ? 10.6603 -0.1550 bmse000850 1 C11 C ? ? ? ? 4.5981 -0.6550 bmse000850 1 C12 C ? ? ? ? 11.5263 -0.6550 bmse000850 1 C13 C ? ? ? ? 3.7320 -0.1550 bmse000850 1 C14 C ? ? ? ? 12.3923 -0.1550 bmse000850 1 C15 C ? ? ? ? 2.8660 -0.6550 bmse000850 1 C16 C ? ? ? ? 13.2583 -0.6550 bmse000850 1 C17 C ? ? ? ? 14.9904 -0.6550 bmse000850 1 C18 C ? ? ? ? 15.8564 -0.1550 bmse000850 1 C19 C ? ? ? ? 14.1244 -0.1550 bmse000850 1 C20 C ? ? ? ? 2.0000 -0.1550 bmse000850 1 C21 C ? ? ? ? 15.8564 0.8450 bmse000850 1 H22 H ? ? ? ? 7.6636 -1.1300 bmse000850 1 H23 H ? ? ? ? 8.4607 -1.1300 bmse000850 1 H24 H ? ? ? ? 7.5947 0.3199 bmse000850 1 H25 H ? ? ? ? 6.7976 0.3199 bmse000850 1 H26 H ? ? ? ? 9.3267 0.3199 bmse000850 1 H27 H ? ? ? ? 8.5297 0.3199 bmse000850 1 H28 H ? ? ? ? 5.9316 -1.1300 bmse000850 1 H29 H ? ? ? ? 6.7287 -1.1300 bmse000850 1 H30 H ? ? ? ? 9.3957 -1.1300 bmse000850 1 H31 H ? ? ? ? 10.1928 -1.1300 bmse000850 1 H32 H ? ? ? ? 5.8626 0.3199 bmse000850 1 H33 H ? ? ? ? 5.0656 0.3199 bmse000850 1 H34 H ? ? ? ? 11.0588 0.3199 bmse000850 1 H35 H ? ? ? ? 10.2617 0.3199 bmse000850 1 H36 H ? ? ? ? 4.1996 -1.1300 bmse000850 1 H37 H ? ? ? ? 4.9966 -1.1300 bmse000850 1 H38 H ? ? ? ? 11.1278 -1.1300 bmse000850 1 H39 H ? ? ? ? 11.9248 -1.1300 bmse000850 1 H40 H ? ? ? ? 4.1306 0.3199 bmse000850 1 H41 H ? ? ? ? 3.3335 0.3199 bmse000850 1 H42 H ? ? ? ? 12.7908 0.3199 bmse000850 1 H43 H ? ? ? ? 11.9938 0.3199 bmse000850 1 H44 H ? ? ? ? 2.4675 -1.1300 bmse000850 1 H45 H ? ? ? ? 3.2646 -1.1300 bmse000850 1 H46 H ? ? ? ? 13.2583 -1.2750 bmse000850 1 H47 H ? ? ? ? 15.5273 -0.9650 bmse000850 1 H48 H ? ? ? ? 16.3933 0.1550 bmse000850 1 H49 H ? ? ? ? 14.1244 0.4650 bmse000850 1 H50 H ? ? ? ? 2.3100 0.3819 bmse000850 1 H51 H ? ? ? ? 1.4631 0.1550 bmse000850 1 H52 H ? ? ? ? 1.6900 -0.6919 bmse000850 1 H53 H ? ? ? ? 15.6444 1.4276 bmse000850 1 H54 H ? ? ? ? 15.2458 0.7373 bmse000850 1 H55 H ? ? ? ? 17.2594 -0.3450 bmse000850 1 H56 H ? ? ? ? 16.7224 -1.2750 bmse000850 1 H57 H ? ? ? ? 14.4534 -1.9650 bmse000850 1 H58 H ? ? ? ? 16.7224 1.9650 bmse000850 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000850 1 O2 O2 ? bmse000850 1 N3 N3 ? bmse000850 1 C4 C4 ? bmse000850 1 C5 C5 ? bmse000850 1 C6 C6 ? bmse000850 1 C7 C7 ? bmse000850 1 C8 C8 ? bmse000850 1 C9 C9 ? bmse000850 1 C10 C10 ? bmse000850 1 C11 C11 ? bmse000850 1 C12 C12 ? bmse000850 1 C13 C13 ? bmse000850 1 C14 C14 ? bmse000850 1 C15 C15 ? bmse000850 1 C16 C16 ? bmse000850 1 C17 C17 ? bmse000850 1 C18 C18 ? bmse000850 1 C19 C19 ? bmse000850 1 C20 C20 ? bmse000850 1 C21 C21 ? bmse000850 1 H22 H22 ? bmse000850 1 H23 H23 ? bmse000850 1 H24 H24 ? bmse000850 1 H25 H25 ? bmse000850 1 H26 H26 ? bmse000850 1 H27 H27 ? bmse000850 1 H28 H28 ? bmse000850 1 H29 H29 ? bmse000850 1 H30 H30 ? bmse000850 1 H31 H31 ? bmse000850 1 H32 H32 ? bmse000850 1 H33 H33 ? bmse000850 1 H34 H34 ? bmse000850 1 H35 H35 ? bmse000850 1 H36 H36 ? bmse000850 1 H37 H37 ? bmse000850 1 H38 H38 ? bmse000850 1 H39 H39 ? bmse000850 1 H40 H40 ? bmse000850 1 H41 H41 ? bmse000850 1 H42 H42 ? bmse000850 1 H43 H43 ? bmse000850 1 H44 H44 ? bmse000850 1 H45 H45 ? bmse000850 1 H46 H46 ? bmse000850 1 H47 H47 ? bmse000850 1 H48 H48 ? bmse000850 1 H49 H49 ? bmse000850 1 H50 H50 ? bmse000850 1 H51 H51 ? bmse000850 1 H52 H52 ? bmse000850 1 H53 H53 ? bmse000850 1 H54 H54 ? bmse000850 1 H55 H55 ? bmse000850 1 H56 H56 ? bmse000850 1 H57 H57 ? bmse000850 1 H58 H58 ? bmse000850 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C17 O1 ? bmse000850 1 2 covalent SING O1 H57 ? bmse000850 1 3 covalent SING O2 C21 ? bmse000850 1 4 covalent SING O2 H58 ? bmse000850 1 5 covalent SING C18 N3 ? bmse000850 1 6 covalent SING N3 H55 ? bmse000850 1 7 covalent SING N3 H56 ? bmse000850 1 8 covalent SING C4 C5 ? bmse000850 1 9 covalent SING C4 C6 ? bmse000850 1 10 covalent SING C4 H22 ? bmse000850 1 11 covalent SING C4 H23 ? bmse000850 1 12 covalent SING C5 C7 ? bmse000850 1 13 covalent SING C5 H24 ? bmse000850 1 14 covalent SING C5 H25 ? bmse000850 1 15 covalent SING C6 C8 ? bmse000850 1 16 covalent SING C6 H26 ? bmse000850 1 17 covalent SING C6 H27 ? bmse000850 1 18 covalent SING C7 C9 ? bmse000850 1 19 covalent SING C7 H28 ? bmse000850 1 20 covalent SING C7 H29 ? bmse000850 1 21 covalent SING C8 C10 ? bmse000850 1 22 covalent SING C8 H30 ? bmse000850 1 23 covalent SING C8 H31 ? bmse000850 1 24 covalent SING C9 C11 ? bmse000850 1 25 covalent SING C9 H32 ? bmse000850 1 26 covalent SING C9 H33 ? bmse000850 1 27 covalent SING C10 C12 ? bmse000850 1 28 covalent SING C10 H34 ? bmse000850 1 29 covalent SING C10 H35 ? bmse000850 1 30 covalent SING C11 C13 ? bmse000850 1 31 covalent SING C11 H36 ? bmse000850 1 32 covalent SING C11 H37 ? bmse000850 1 33 covalent SING C12 C14 ? bmse000850 1 34 covalent SING C12 H38 ? bmse000850 1 35 covalent SING C12 H39 ? bmse000850 1 36 covalent SING C13 C15 ? bmse000850 1 37 covalent SING C13 H40 ? bmse000850 1 38 covalent SING C13 H41 ? bmse000850 1 39 covalent SING C14 C16 ? bmse000850 1 40 covalent SING C14 H42 ? bmse000850 1 41 covalent SING C14 H43 ? bmse000850 1 42 covalent SING C15 C20 ? bmse000850 1 43 covalent SING C15 H44 ? bmse000850 1 44 covalent SING C15 H45 ? bmse000850 1 45 covalent DOUB C16 C19 ? bmse000850 1 46 covalent SING C16 H46 ? bmse000850 1 47 covalent SING C17 C18 ? bmse000850 1 48 covalent SING C17 C19 ? bmse000850 1 49 covalent SING C17 H47 ? bmse000850 1 50 covalent SING C18 C21 ? bmse000850 1 51 covalent SING C18 H48 ? bmse000850 1 52 covalent SING C19 H49 ? bmse000850 1 53 covalent SING C20 H50 ? bmse000850 1 54 covalent SING C20 H51 ? bmse000850 1 55 covalent SING C20 H52 ? bmse000850 1 56 covalent SING C21 H53 ? bmse000850 1 57 covalent SING C21 H54 ? bmse000850 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 126596890 sid ? D-Sphingosine ? "matching entry" ? bmse000850 1 yes PubChem 5280335 cid ? D-Sphingosine ? "matching entry" ? bmse000850 1 yes CAS 123-78-4 ? ? D-Sphingosine ? "matching entry" ? bmse000850 1 yes PubChem "24899729 " sid ? D-Sphingosine ? "matching entry" ? bmse000850 1 yes "Beilstein Registry Number" 1727294 ? ? D-Sphingosine ? "matching entry" ? bmse000850 1 yes "MDL number" MFCD00036751 ? ? D-Sphingosine ? "matching entry" ? bmse000850 1 no PubChem 24899729 sid ? D-Sphingosine ? "matching entry" ? bmse000850 1 no PubChem 103263285 sid ? D-Sphingosine ? "matching entry" ? bmse000850 1 no PubChem 92298284 sid ? D-Sphingosine ? "matching entry" ? bmse000850 1 no PubChem 104098364 sid ? D-Sphingosine ? "matching entry" ? bmse000850 1 no PubChem "24899729 " sid ? D-Sphingosine ? "matching entry" ? bmse000850 1 no Sigma-Aldrich S7049_SIGMA ? ? D-Sphingosine ? "matching entry" ? bmse000850 1 no ChEBI CHEBI:16393 ? ? D-Sphingosine ? "matching entry" ? bmse000850 1 no BindingDB 50240585 ? ? D-Sphingosine ? "matching entry" ? bmse000850 1 no ChEMBL CHEMBL67166 ? ? D-Sphingosine ? "matching entry" ? bmse000850 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 bmse000850 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000850 _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 D-Sphingosine "natural abundance" 1 $D-Sphingosine ? Solute 100 ? ? mM ? sigma D-Sphingosine ? bmse000850 1 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000850 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse000850 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000850 _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 pH n/a ? pH bmse000850 1 temperature 298 ? K bmse000850 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000850 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000850 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000850 1 Processing bmse000850 1 "Data analysis" bmse000850 1 "Peak picking" bmse000850 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000850 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000850 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000850 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000850 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000850 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000850 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000850 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000850 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000850 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000850 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/D_sphingosine/nmr/bmse000850/1H/ "Time-domain (raw spectral data)" ? bmse000850 1 1 standards/D_sphingosine/nmr/bmse000850/spectra_png/1H/00.png "Spectral image" ? bmse000850 1 1 standards/D_sphingosine/nmr/bmse000850/spectra_png/1H/01.png "Spectral image" ? bmse000850 1 1 standards/D_sphingosine/nmr/bmse000850/spectra_png/1H/02.png "Spectral image" ? bmse000850 1 2 standards/D_sphingosine/nmr/bmse000850/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000850 1 2 standards/D_sphingosine/nmr/bmse000850/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000850 1 2 standards/D_sphingosine/nmr/bmse000850/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000850 1 3 standards/D_sphingosine/nmr/bmse000850/13C/ "Time-domain (raw spectral data)" ? bmse000850 1 3 standards/D_sphingosine/nmr/bmse000850/spectra_png/13C/00.png "Spectral image" ? bmse000850 1 3 standards/D_sphingosine/nmr/bmse000850/spectra_png/13C/01.png "Spectral image" ? bmse000850 1 3 standards/D_sphingosine/nmr/bmse000850/spectra_png/13C/02.png "Spectral image" ? bmse000850 1 4 standards/D_sphingosine/nmr/bmse000850/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000850 1 4 standards/D_sphingosine/nmr/bmse000850/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000850 1 4 standards/D_sphingosine/nmr/bmse000850/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000850 1 5 standards/D_sphingosine/nmr/bmse000850/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000850 1 5 standards/D_sphingosine/nmr/bmse000850/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000850 1 5 standards/D_sphingosine/nmr/bmse000850/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000850 1 5 standards/D_sphingosine/nmr/bmse000850/spectra_png/DEPT_135/02.png "Spectral image" ? bmse000850 1 6 standards/D_sphingosine/nmr/bmse000850/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000850 1 6 standards/D_sphingosine/nmr/bmse000850/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000850 1 6 standards/D_sphingosine/nmr/bmse000850/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000850 1 6 standards/D_sphingosine/nmr/bmse000850/spectra_png/1H_13C_HSQC/02.png "Spectral image" ? bmse000850 1 6 standards/D_sphingosine/nmr/bmse000850/spectra_png/1H_13C_HSQC/03.png "Spectral image" ? bmse000850 1 7 standards/D_sphingosine/nmr/bmse000850/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000850 1 7 standards/D_sphingosine/nmr/bmse000850/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000850 1 7 standards/D_sphingosine/nmr/bmse000850/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000850 1 7 standards/D_sphingosine/nmr/bmse000850/spectra_png/1H_13C_HMBC/02.png "Spectral image" ? bmse000850 1 7 standards/D_sphingosine/nmr/bmse000850/spectra_png/1H_13C_HMBC/03.png "Spectral image" ? bmse000850 1 8 standards/D_sphingosine/nmr/bmse000850/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000850 1 8 standards/D_sphingosine/nmr/bmse000850/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000850 1 8 standards/D_sphingosine/nmr/bmse000850/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000850 1 stop_ save_ 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 bmse000850 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000850 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000850 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 bmse000850 _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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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 bmse000850 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000850 1 3 "1D 13C" 1 $sample_1 bmse000850 1 4 "1D DEPT90" 1 $sample_1 bmse000850 1 5 "1D DEPT135" 1 $sample_1 bmse000850 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000850 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000850 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000850 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000850 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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C4 C 13 31.929 ? ? 4 ? ? ? C4 ? bmse000850 1 2 1 1 1 C4 C 13 29.700 ? ? 4 ? ? ? C4 ? bmse000850 1 3 1 1 1 C4 C 13 29.683 ? ? 4 ? ? ? C4 ? bmse000850 1 4 1 1 1 C4 C 13 29.666 ? ? 4 ? ? ? C4 ? bmse000850 1 5 1 1 1 C4 C 13 29.616 ? ? 4 ? ? ? C4 ? bmse000850 1 6 1 1 1 C4 C 13 29.484 ? ? 4 ? ? ? C4 ? bmse000850 1 7 1 1 1 C4 C 13 29.370 ? ? 4 ? ? ? C4 ? bmse000850 1 8 1 1 1 C4 C 13 29.232 ? ? 4 ? ? ? C4 ? bmse000850 1 9 1 1 1 C4 C 13 29.143 ? ? 4 ? ? ? C4 ? bmse000850 1 10 1 1 1 C5 C 13 31.929 ? ? 4 ? ? ? C5 ? bmse000850 1 11 1 1 1 C5 C 13 29.700 ? ? 4 ? ? ? C5 ? bmse000850 1 12 1 1 1 C5 C 13 29.683 ? ? 4 ? ? ? C5 ? bmse000850 1 13 1 1 1 C5 C 13 29.666 ? ? 4 ? ? ? C5 ? bmse000850 1 14 1 1 1 C5 C 13 29.616 ? ? 4 ? ? ? C5 ? bmse000850 1 15 1 1 1 C5 C 13 29.484 ? ? 4 ? ? ? C5 ? bmse000850 1 16 1 1 1 C5 C 13 29.370 ? ? 4 ? ? ? C5 ? bmse000850 1 17 1 1 1 C5 C 13 29.232 ? ? 4 ? ? ? C5 ? bmse000850 1 18 1 1 1 C5 C 13 29.143 ? ? 4 ? ? ? C5 ? bmse000850 1 19 1 1 1 C6 C 13 31.929 ? ? 4 ? ? ? C6 ? bmse000850 1 20 1 1 1 C6 C 13 29.700 ? ? 4 ? ? ? C6 ? bmse000850 1 21 1 1 1 C6 C 13 29.683 ? ? 4 ? ? ? C6 ? bmse000850 1 22 1 1 1 C6 C 13 29.666 ? ? 4 ? ? ? C6 ? bmse000850 1 23 1 1 1 C6 C 13 29.616 ? ? 4 ? ? ? C6 ? bmse000850 1 24 1 1 1 C6 C 13 29.484 ? ? 4 ? ? ? C6 ? bmse000850 1 25 1 1 1 C6 C 13 29.370 ? ? 4 ? ? ? C6 ? bmse000850 1 26 1 1 1 C6 C 13 29.232 ? ? 4 ? ? ? C6 ? bmse000850 1 27 1 1 1 C6 C 13 29.143 ? ? 4 ? ? ? C6 ? bmse000850 1 28 1 1 1 C7 C 13 31.929 ? ? 4 ? ? ? C7 ? bmse000850 1 29 1 1 1 C7 C 13 29.700 ? ? 4 ? ? ? C7 ? bmse000850 1 30 1 1 1 C7 C 13 29.683 ? ? 4 ? ? ? C7 ? bmse000850 1 31 1 1 1 C7 C 13 29.666 ? ? 4 ? ? ? C7 ? bmse000850 1 32 1 1 1 C7 C 13 29.616 ? ? 4 ? ? ? C7 ? bmse000850 1 33 1 1 1 C7 C 13 29.484 ? ? 4 ? ? ? C7 ? bmse000850 1 34 1 1 1 C7 C 13 29.370 ? ? 4 ? ? ? C7 ? bmse000850 1 35 1 1 1 C7 C 13 29.232 ? ? 4 ? ? ? C7 ? bmse000850 1 36 1 1 1 C7 C 13 29.143 ? ? 4 ? ? ? C7 ? bmse000850 1 37 1 1 1 C8 C 13 31.929 ? ? 4 ? ? ? C8 ? bmse000850 1 38 1 1 1 C8 C 13 29.700 ? ? 4 ? ? ? C8 ? bmse000850 1 39 1 1 1 C8 C 13 29.683 ? ? 4 ? ? ? C8 ? bmse000850 1 40 1 1 1 C8 C 13 29.666 ? ? 4 ? ? ? C8 ? bmse000850 1 41 1 1 1 C8 C 13 29.616 ? ? 4 ? ? ? C8 ? bmse000850 1 42 1 1 1 C8 C 13 29.484 ? ? 4 ? ? ? C8 ? bmse000850 1 43 1 1 1 C8 C 13 29.370 ? ? 4 ? ? ? C8 ? bmse000850 1 44 1 1 1 C8 C 13 29.232 ? ? 4 ? ? ? C8 ? bmse000850 1 45 1 1 1 C8 C 13 29.143 ? ? 4 ? ? ? C8 ? bmse000850 1 46 1 1 1 C9 C 13 31.929 ? ? 4 ? ? ? C9 ? bmse000850 1 47 1 1 1 C9 C 13 29.700 ? ? 4 ? ? ? C9 ? bmse000850 1 48 1 1 1 C9 C 13 29.683 ? ? 4 ? ? ? C9 ? bmse000850 1 49 1 1 1 C9 C 13 29.666 ? ? 4 ? ? ? C9 ? bmse000850 1 50 1 1 1 C9 C 13 29.616 ? ? 4 ? ? ? C9 ? bmse000850 1 51 1 1 1 C9 C 13 29.484 ? ? 4 ? ? ? C9 ? bmse000850 1 52 1 1 1 C9 C 13 29.370 ? ? 4 ? ? ? C9 ? bmse000850 1 53 1 1 1 C9 C 13 29.232 ? ? 4 ? ? ? C9 ? bmse000850 1 54 1 1 1 C9 C 13 29.143 ? ? 4 ? ? ? C9 ? bmse000850 1 55 1 1 1 C10 C 13 31.929 ? ? 4 ? ? ? C10 ? bmse000850 1 56 1 1 1 C10 C 13 29.700 ? ? 4 ? ? ? C10 ? bmse000850 1 57 1 1 1 C10 C 13 29.683 ? ? 4 ? ? ? C10 ? bmse000850 1 58 1 1 1 C10 C 13 29.666 ? ? 4 ? ? ? C10 ? bmse000850 1 59 1 1 1 C10 C 13 29.616 ? ? 4 ? ? ? C10 ? bmse000850 1 60 1 1 1 C10 C 13 29.484 ? ? 4 ? ? ? C10 ? bmse000850 1 61 1 1 1 C10 C 13 29.370 ? ? 4 ? ? ? C10 ? bmse000850 1 62 1 1 1 C10 C 13 29.232 ? ? 4 ? ? ? C10 ? bmse000850 1 63 1 1 1 C10 C 13 29.143 ? ? 4 ? ? ? C10 ? bmse000850 1 64 1 1 1 C11 C 13 31.929 ? ? 4 ? ? ? C11 ? bmse000850 1 65 1 1 1 C11 C 13 29.700 ? ? 4 ? ? ? C11 ? bmse000850 1 66 1 1 1 C11 C 13 29.683 ? ? 4 ? ? ? C11 ? bmse000850 1 67 1 1 1 C11 C 13 29.666 ? ? 4 ? ? ? C11 ? bmse000850 1 68 1 1 1 C11 C 13 29.616 ? ? 4 ? ? ? C11 ? bmse000850 1 69 1 1 1 C11 C 13 29.484 ? ? 4 ? ? ? C11 ? bmse000850 1 70 1 1 1 C11 C 13 29.370 ? ? 4 ? ? ? C11 ? bmse000850 1 71 1 1 1 C11 C 13 29.232 ? ? 4 ? ? ? C11 ? bmse000850 1 72 1 1 1 C11 C 13 29.143 ? ? 4 ? ? ? C11 ? bmse000850 1 73 1 1 1 C12 C 13 31.929 ? ? 4 ? ? ? C12 ? bmse000850 1 74 1 1 1 C12 C 13 29.700 ? ? 4 ? ? ? C12 ? bmse000850 1 75 1 1 1 C12 C 13 29.683 ? ? 4 ? ? ? C12 ? bmse000850 1 76 1 1 1 C12 C 13 29.666 ? ? 4 ? ? ? C12 ? bmse000850 1 77 1 1 1 C12 C 13 29.616 ? ? 4 ? ? ? C12 ? bmse000850 1 78 1 1 1 C12 C 13 29.484 ? ? 4 ? ? ? C12 ? bmse000850 1 79 1 1 1 C12 C 13 29.370 ? ? 4 ? ? ? C12 ? bmse000850 1 80 1 1 1 C12 C 13 29.232 ? ? 4 ? ? ? C12 ? bmse000850 1 81 1 1 1 C12 C 13 29.143 ? ? 4 ? ? ? C12 ? bmse000850 1 82 1 1 1 C13 C 13 31.929 ? ? 4 ? ? ? C13 ? bmse000850 1 83 1 1 1 C13 C 13 29.700 ? ? 4 ? ? ? C13 ? bmse000850 1 84 1 1 1 C13 C 13 29.683 ? ? 4 ? ? ? C13 ? bmse000850 1 85 1 1 1 C13 C 13 29.666 ? ? 4 ? ? ? C13 ? bmse000850 1 86 1 1 1 C13 C 13 29.616 ? ? 4 ? ? ? C13 ? bmse000850 1 87 1 1 1 C13 C 13 29.484 ? ? 4 ? ? ? C13 ? bmse000850 1 88 1 1 1 C13 C 13 29.370 ? ? 4 ? ? ? C13 ? bmse000850 1 89 1 1 1 C13 C 13 29.232 ? ? 4 ? ? ? C13 ? bmse000850 1 90 1 1 1 C13 C 13 29.143 ? ? 4 ? ? ? C13 ? bmse000850 1 91 1 1 1 C14 C 13 32.347 ? ? 1 ? ? ? C14 ? bmse000850 1 92 1 1 1 C15 C 13 22.705 ? ? 1 ? ? ? C15 ? bmse000850 1 93 1 1 1 C16 C 13 134.899 ? ? 1 ? ? ? C16 ? bmse000850 1 94 1 1 1 C17 C 13 75.625 ? ? 1 ? ? ? C17 ? bmse000850 1 95 1 1 1 C18 C 13 56.069 ? ? 1 ? ? ? C18 ? bmse000850 1 96 1 1 1 C19 C 13 129.234 ? ? 1 ? ? ? C19 ? bmse000850 1 97 1 1 1 C20 C 13 14.147 ? ? 1 ? ? ? C20 ? bmse000850 1 98 1 1 1 C21 C 13 64.278 ? ? 1 ? ? ? C21 ? bmse000850 1 99 1 1 1 H22 H 1 1.377 ? ? 4 ? ? ? H22 ? bmse000850 1 100 1 1 1 H22 H 1 1.258 ? ? 4 ? ? ? H22 ? bmse000850 1 101 1 1 1 H23 H 1 1.377 ? ? 4 ? ? ? H23 ? bmse000850 1 102 1 1 1 H23 H 1 1.258 ? ? 4 ? ? ? H23 ? bmse000850 1 103 1 1 1 H24 H 1 1.377 ? ? 4 ? ? ? H24 ? bmse000850 1 104 1 1 1 H24 H 1 1.258 ? ? 4 ? ? ? H24 ? bmse000850 1 105 1 1 1 H25 H 1 1.377 ? ? 4 ? ? ? H25 ? bmse000850 1 106 1 1 1 H25 H 1 1.258 ? ? 4 ? ? ? H25 ? bmse000850 1 107 1 1 1 H26 H 1 1.377 ? ? 4 ? ? ? H26 ? bmse000850 1 108 1 1 1 H26 H 1 1.258 ? ? 4 ? ? ? H26 ? bmse000850 1 109 1 1 1 H27 H 1 1.377 ? ? 4 ? ? ? H27 ? bmse000850 1 110 1 1 1 H27 H 1 1.258 ? ? 4 ? ? ? H27 ? bmse000850 1 111 1 1 1 H28 H 1 1.377 ? ? 4 ? ? ? H28 ? bmse000850 1 112 1 1 1 H28 H 1 1.258 ? ? 4 ? ? ? H28 ? bmse000850 1 113 1 1 1 H29 H 1 1.377 ? ? 4 ? ? ? H29 ? bmse000850 1 114 1 1 1 H29 H 1 1.258 ? ? 4 ? ? ? H29 ? bmse000850 1 115 1 1 1 H30 H 1 1.377 ? ? 4 ? ? ? H30 ? bmse000850 1 116 1 1 1 H30 H 1 1.258 ? ? 4 ? ? ? H30 ? bmse000850 1 117 1 1 1 H31 H 1 1.377 ? ? 4 ? ? ? H31 ? bmse000850 1 118 1 1 1 H31 H 1 1.258 ? ? 4 ? ? ? H31 ? bmse000850 1 119 1 1 1 H32 H 1 1.377 ? ? 4 ? ? ? H32 ? bmse000850 1 120 1 1 1 H32 H 1 1.258 ? ? 4 ? ? ? H32 ? bmse000850 1 121 1 1 1 H33 H 1 1.377 ? ? 4 ? ? ? H33 ? bmse000850 1 122 1 1 1 H33 H 1 1.258 ? ? 4 ? ? ? H33 ? bmse000850 1 123 1 1 1 H34 H 1 1.377 ? ? 4 ? ? ? H34 ? bmse000850 1 124 1 1 1 H34 H 1 1.258 ? ? 4 ? ? ? H34 ? bmse000850 1 125 1 1 1 H35 H 1 1.377 ? ? 4 ? ? ? H35 ? bmse000850 1 126 1 1 1 H35 H 1 1.258 ? ? 4 ? ? ? H35 ? bmse000850 1 127 1 1 1 H36 H 1 1.377 ? ? 4 ? ? ? H36 ? bmse000850 1 128 1 1 1 H36 H 1 1.258 ? ? 4 ? ? ? H36 ? bmse000850 1 129 1 1 1 H37 H 1 1.377 ? ? 4 ? ? ? H37 ? bmse000850 1 130 1 1 1 H37 H 1 1.258 ? ? 4 ? ? ? H37 ? bmse000850 1 131 1 1 1 H38 H 1 1.377 ? ? 4 ? ? ? H38 ? bmse000850 1 132 1 1 1 H38 H 1 1.258 ? ? 4 ? ? ? H38 ? bmse000850 1 133 1 1 1 H39 H 1 1.377 ? ? 4 ? ? ? H39 ? bmse000850 1 134 1 1 1 H39 H 1 1.258 ? ? 4 ? ? ? H39 ? bmse000850 1 135 1 1 1 H40 H 1 1.377 ? ? 4 ? ? ? H40 ? bmse000850 1 136 1 1 1 H40 H 1 1.258 ? ? 4 ? ? ? H40 ? bmse000850 1 137 1 1 1 H41 H 1 1.377 ? ? 4 ? ? ? H41 ? bmse000850 1 138 1 1 1 H41 H 1 1.258 ? ? 4 ? ? ? H41 ? bmse000850 1 139 1 1 1 H42 H 1 2.060 ? ? 1 ? ? ? H42 ? bmse000850 1 140 1 1 1 H43 H 1 2.060 ? ? 1 ? ? ? H43 ? bmse000850 1 141 1 1 1 H44 H 1 1.258 ? ? 4 ? ? ? H44 ? bmse000850 1 142 1 1 1 H45 H 1 1.258 ? ? 4 ? ? ? H45 ? bmse000850 1 143 1 1 1 H46 H 1 5.762 ? ? 1 ? ? ? H46 ? bmse000850 1 144 1 1 1 H47 H 1 4.043 ? ? 1 ? ? ? H47 ? bmse000850 1 145 1 1 1 H48 H 1 2.865 ? ? 1 ? ? ? H48 ? bmse000850 1 146 1 1 1 H49 H 1 5.476 ? ? 1 ? ? ? H49 ? bmse000850 1 147 1 1 1 H50 H 1 0.881 ? ? 1 ? ? ? H50 ? bmse000850 1 148 1 1 1 H51 H 1 0.881 ? ? 1 ? ? ? H51 ? bmse000850 1 149 1 1 1 H52 H 1 0.881 ? ? 1 ? ? ? H52 ? bmse000850 1 150 1 1 1 H53 H 1 3.659 ? ? 1 ? ? ? H53 ? bmse000850 1 151 1 1 1 H54 H 1 3.659 ? ? 1 ? ? ? H54 ? bmse000850 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 bmse000850 1 1 10 bmse000850 1 1 19 bmse000850 1 1 28 bmse000850 1 1 37 bmse000850 1 1 46 bmse000850 1 1 55 bmse000850 1 1 64 bmse000850 1 1 73 bmse000850 1 1 82 bmse000850 1 2 2 bmse000850 1 2 11 bmse000850 1 2 20 bmse000850 1 2 29 bmse000850 1 2 38 bmse000850 1 2 47 bmse000850 1 2 56 bmse000850 1 2 65 bmse000850 1 2 74 bmse000850 1 2 83 bmse000850 1 3 3 bmse000850 1 3 12 bmse000850 1 3 21 bmse000850 1 3 30 bmse000850 1 3 39 bmse000850 1 3 48 bmse000850 1 3 57 bmse000850 1 3 66 bmse000850 1 3 75 bmse000850 1 3 84 bmse000850 1 4 4 bmse000850 1 4 13 bmse000850 1 4 22 bmse000850 1 4 31 bmse000850 1 4 40 bmse000850 1 4 49 bmse000850 1 4 58 bmse000850 1 4 67 bmse000850 1 4 76 bmse000850 1 4 85 bmse000850 1 5 5 bmse000850 1 5 14 bmse000850 1 5 23 bmse000850 1 5 32 bmse000850 1 5 41 bmse000850 1 5 50 bmse000850 1 5 59 bmse000850 1 5 68 bmse000850 1 5 77 bmse000850 1 5 86 bmse000850 1 6 6 bmse000850 1 6 15 bmse000850 1 6 24 bmse000850 1 6 33 bmse000850 1 6 42 bmse000850 1 6 51 bmse000850 1 6 60 bmse000850 1 6 69 bmse000850 1 6 78 bmse000850 1 6 87 bmse000850 1 7 7 bmse000850 1 7 16 bmse000850 1 7 25 bmse000850 1 7 34 bmse000850 1 7 43 bmse000850 1 7 52 bmse000850 1 7 61 bmse000850 1 7 70 bmse000850 1 7 79 bmse000850 1 7 88 bmse000850 1 8 8 bmse000850 1 8 17 bmse000850 1 8 26 bmse000850 1 8 35 bmse000850 1 8 44 bmse000850 1 8 53 bmse000850 1 8 62 bmse000850 1 8 71 bmse000850 1 8 80 bmse000850 1 8 89 bmse000850 1 9 9 bmse000850 1 9 18 bmse000850 1 9 27 bmse000850 1 9 36 bmse000850 1 9 45 bmse000850 1 9 54 bmse000850 1 9 63 bmse000850 1 9 72 bmse000850 1 9 81 bmse000850 1 9 90 bmse000850 1 10 99 bmse000850 1 10 101 bmse000850 1 10 103 bmse000850 1 10 105 bmse000850 1 10 107 bmse000850 1 10 109 bmse000850 1 10 111 bmse000850 1 10 113 bmse000850 1 10 115 bmse000850 1 10 117 bmse000850 1 10 119 bmse000850 1 10 121 bmse000850 1 10 123 bmse000850 1 10 125 bmse000850 1 10 127 bmse000850 1 10 129 bmse000850 1 10 131 bmse000850 1 10 133 bmse000850 1 10 135 bmse000850 1 10 137 bmse000850 1 11 100 bmse000850 1 11 102 bmse000850 1 11 104 bmse000850 1 11 106 bmse000850 1 11 108 bmse000850 1 11 110 bmse000850 1 11 112 bmse000850 1 11 114 bmse000850 1 11 116 bmse000850 1 11 118 bmse000850 1 11 120 bmse000850 1 11 122 bmse000850 1 11 124 bmse000850 1 11 126 bmse000850 1 11 128 bmse000850 1 11 130 bmse000850 1 11 132 bmse000850 1 11 134 bmse000850 1 11 136 bmse000850 1 11 138 bmse000850 1 11 141 bmse000850 1 11 142 bmse000850 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000850 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000850 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000850 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000850 1 2 ? ? bmse000850 1 3 ? ? bmse000850 1 4 ? ? bmse000850 1 5 ? ? bmse000850 1 6 ? ? bmse000850 1 7 ? ? bmse000850 1 8 ? ? bmse000850 1 9 ? ? bmse000850 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000850 1 2 1 0.5 integration bmse000850 1 3 1 0.5 integration bmse000850 1 4 2 0.5 integration bmse000850 1 5 1 0.5 integration bmse000850 1 6 2 0.5 integration bmse000850 1 7 2 0.5 integration bmse000850 1 8 21 0.5 integration bmse000850 1 9 3 0.5 integration bmse000850 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.762 ? ? ? m bmse000850 1 2 1 5.476 ? ? ? m bmse000850 1 3 1 4.043 ? ? ? t bmse000850 1 4 1 3.659 ? ? ? m bmse000850 1 5 1 2.865 ? ? ? q bmse000850 1 6 1 2.060 ? ? ? q bmse000850 1 7 1 1.377 ? ? ? m bmse000850 1 8 1 1.258 ? ? ? m bmse000850 1 9 1 0.881 ? ? ? t bmse000850 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.762 ? ? ? 1 1 1 1 H46 ? bmse000850 1 2 1 ? ? 5.476 ? ? ? 1 1 1 1 H49 ? bmse000850 1 3 1 ? ? 4.043 ? ? ? 1 1 1 1 H47 ? bmse000850 1 4 1 ? ? 3.659 ? ? ? 1 1 1 1 H53 ? bmse000850 1 4 1 ? ? 3.659 ? ? ? 1 1 1 1 H54 ? bmse000850 1 5 1 ? ? 2.865 ? ? ? 1 1 1 1 H48 ? bmse000850 1 6 1 ? ? 2.060 ? ? ? 1 1 1 1 H42 ? bmse000850 1 6 1 ? ? 2.060 ? ? ? 1 1 1 1 H43 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H22 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H23 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H24 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H25 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H26 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H27 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H28 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H29 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H30 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H31 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H32 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H33 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H34 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H35 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H36 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H37 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H38 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H39 ? bmse000850 1 7 1 ? ? 1.377 ? ? ? 1 1 1 1 H40 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H22 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H23 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H24 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H25 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H26 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H27 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H28 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H29 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H30 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H31 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H32 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H33 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H34 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H35 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H36 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H37 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H38 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H39 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H40 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H44 ? bmse000850 1 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H45 ? bmse000850 1 9 1 ? ? 0.881 ? ? ? 1 1 1 1 H50 ? bmse000850 1 9 1 ? ? 0.881 ? ? ? 1 1 1 1 H51 ? bmse000850 1 9 1 ? ? 0.881 ? ? ? 1 1 1 1 H52 ? bmse000850 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000850 1 2 ? ? bmse000850 1 3 ? ? bmse000850 1 4 ? ? bmse000850 1 5 ? ? bmse000850 1 6 ? ? bmse000850 1 7 ? ? bmse000850 1 8 ? ? bmse000850 1 9 ? ? bmse000850 1 10 ? ? bmse000850 1 11 ? ? bmse000850 1 12 ? ? bmse000850 1 13 ? ? bmse000850 1 14 ? ? bmse000850 1 15 ? ? bmse000850 1 16 ? ? bmse000850 1 17 ? ? bmse000850 1 18 ? ? bmse000850 1 19 ? ? bmse000850 1 20 ? ? bmse000850 1 21 ? ? bmse000850 1 22 ? ? bmse000850 1 23 ? ? bmse000850 1 24 ? ? bmse000850 1 25 ? ? bmse000850 1 26 ? ? bmse000850 1 27 ? ? bmse000850 1 28 ? ? bmse000850 1 29 ? ? bmse000850 1 30 ? ? bmse000850 1 31 ? ? bmse000850 1 32 ? ? bmse000850 1 33 ? ? bmse000850 1 34 ? ? bmse000850 1 35 ? ? bmse000850 1 36 ? ? bmse000850 1 37 ? ? bmse000850 1 38 ? ? bmse000850 1 39 ? ? bmse000850 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.16 ? Height bmse000850 1 2 0.32 ? Height bmse000850 1 3 0.32 ? Height bmse000850 1 4 0.25 ? Height bmse000850 1 5 0.40 ? Height bmse000850 1 6 0.20 ? Height bmse000850 1 7 0.35 ? Height bmse000850 1 8 0.36 ? Height bmse000850 1 9 0.28 ? Height bmse000850 1 10 0.29 ? Height bmse000850 1 11 0.36 ? Height bmse000850 1 12 0.58 ? Height bmse000850 1 13 0.35 ? Height bmse000850 1 14 0.36 ? Height bmse000850 1 15 0.39 ? Height bmse000850 1 16 0.81 ? Height bmse000850 1 17 0.80 ? Height bmse000850 1 18 0.75 ? Height bmse000850 1 19 0.76 ? Height bmse000850 1 20 0.35 ? Height bmse000850 1 21 0.36 ? Height bmse000850 1 22 0.25 ? Height bmse000850 1 23 0.57 ? Height bmse000850 1 24 0.55 ? Height bmse000850 1 25 0.23 ? Height bmse000850 1 26 0.33 ? Height bmse000850 1 27 0.85 ? Height bmse000850 1 28 0.87 ? Height bmse000850 1 29 0.36 ? Height bmse000850 1 30 0.17 ? Height bmse000850 1 31 0.37 ? Height bmse000850 1 32 0.56 ? Height bmse000850 1 33 0.46 ? Height bmse000850 1 34 0.29 ? Height bmse000850 1 35 0.70 ? Height bmse000850 1 36 15.00 ? Height bmse000850 1 37 1.02 ? Height bmse000850 1 38 2.59 ? Height bmse000850 1 39 1.19 ? Height bmse000850 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.7918 ? bmse000850 1 2 1 5.7790 ? bmse000850 1 3 1 5.7782 ? bmse000850 1 4 1 5.7626 ? bmse000850 1 5 1 5.7482 ? bmse000850 1 6 1 5.7347 ? bmse000850 1 7 1 5.4985 ? bmse000850 1 8 1 5.4841 ? bmse000850 1 9 1 5.4677 ? bmse000850 1 10 1 5.4533 ? bmse000850 1 11 1 4.0555 ? bmse000850 1 12 1 4.0427 ? bmse000850 1 13 1 4.0297 ? bmse000850 1 14 1 3.7014 ? bmse000850 1 15 1 3.6922 ? bmse000850 1 16 1 3.6796 ? bmse000850 1 17 1 3.6704 ? bmse000850 1 18 1 3.6467 ? bmse000850 1 19 1 3.6349 ? bmse000850 1 20 1 3.6249 ? bmse000850 1 21 1 3.6131 ? bmse000850 1 22 1 2.8816 ? bmse000850 1 23 1 2.8702 ? bmse000850 1 24 1 2.8606 ? bmse000850 1 25 1 2.8492 ? bmse000850 1 26 1 2.0807 ? bmse000850 1 27 1 2.0665 ? bmse000850 1 28 1 2.0525 ? bmse000850 1 29 1 2.0381 ? bmse000850 1 30 1 1.8456 ? bmse000850 1 31 1 1.3911 ? bmse000850 1 32 1 1.3775 ? bmse000850 1 33 1 1.3635 ? bmse000850 1 34 1 1.3117 ? bmse000850 1 35 1 1.2968 ? bmse000850 1 36 1 1.2559 ? bmse000850 1 37 1 0.8942 ? bmse000850 1 38 1 0.8807 ? bmse000850 1 39 1 0.8665 ? bmse000850 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 bmse000850 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000850 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000850 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000850 2 2 ? ? bmse000850 2 3 ? ? bmse000850 2 4 ? ? bmse000850 2 5 ? ? bmse000850 2 6 ? ? bmse000850 2 7 ? ? bmse000850 2 8 ? ? bmse000850 2 9 ? ? bmse000850 2 10 ? ? bmse000850 2 11 ? ? bmse000850 2 12 ? ? bmse000850 2 13 ? ? bmse000850 2 14 ? ? bmse000850 2 15 ? ? bmse000850 2 16 ? ? bmse000850 2 17 ? ? bmse000850 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 134.899 ? ? ? ? bmse000850 2 2 1 129.234 ? ? ? ? bmse000850 2 3 1 75.625 ? ? ? ? bmse000850 2 4 1 64.278 ? ? ? ? bmse000850 2 5 1 56.069 ? ? ? ? bmse000850 2 6 1 32.347 ? ? ? ? bmse000850 2 7 1 31.929 ? ? ? ? bmse000850 2 8 1 29.700 ? ? ? ? bmse000850 2 9 1 29.683 ? ? ? ? bmse000850 2 10 1 29.666 ? ? ? ? bmse000850 2 11 1 29.616 ? ? ? ? bmse000850 2 12 1 29.484 ? ? ? ? bmse000850 2 13 1 29.370 ? ? ? ? bmse000850 2 14 1 29.232 ? ? ? ? bmse000850 2 15 1 29.143 ? ? ? ? bmse000850 2 16 1 22.705 ? ? ? ? bmse000850 2 17 1 14.147 ? ? ? ? bmse000850 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 134.899 ? ? ? 1 1 1 1 C16 ? bmse000850 2 2 1 ? ? 129.234 ? ? ? 1 1 1 1 C19 ? bmse000850 2 3 1 ? ? 75.625 ? ? ? 1 1 1 1 C17 ? bmse000850 2 4 1 ? ? 64.278 ? ? ? 1 1 1 1 C21 ? bmse000850 2 5 1 ? ? 56.069 ? ? ? 1 1 1 1 C18 ? bmse000850 2 6 1 ? ? 32.347 ? ? ? 1 1 1 1 C14 ? bmse000850 2 7 1 ? ? 31.929 ? ? ? 1 1 1 1 C10 ? bmse000850 2 7 1 ? ? 31.929 ? ? ? 1 1 1 1 C11 ? bmse000850 2 7 1 ? ? 31.929 ? ? ? 1 1 1 1 C12 ? bmse000850 2 7 1 ? ? 31.929 ? ? ? 1 1 1 1 C13 ? bmse000850 2 7 1 ? ? 31.929 ? ? ? 1 1 1 1 C4 ? bmse000850 2 7 1 ? ? 31.929 ? ? ? 1 1 1 1 C5 ? bmse000850 2 7 1 ? ? 31.929 ? ? ? 1 1 1 1 C6 ? bmse000850 2 7 1 ? ? 31.929 ? ? ? 1 1 1 1 C7 ? bmse000850 2 7 1 ? ? 31.929 ? ? ? 1 1 1 1 C8 ? bmse000850 2 7 1 ? ? 31.929 ? ? ? 1 1 1 1 C9 ? bmse000850 2 8 1 ? ? 29.700 ? ? ? 1 1 1 1 C10 ? bmse000850 2 8 1 ? ? 29.700 ? ? ? 1 1 1 1 C11 ? bmse000850 2 8 1 ? ? 29.700 ? ? ? 1 1 1 1 C12 ? bmse000850 2 8 1 ? ? 29.700 ? ? ? 1 1 1 1 C13 ? bmse000850 2 8 1 ? ? 29.700 ? ? ? 1 1 1 1 C4 ? bmse000850 2 8 1 ? ? 29.700 ? ? ? 1 1 1 1 C5 ? bmse000850 2 8 1 ? ? 29.700 ? ? ? 1 1 1 1 C6 ? bmse000850 2 8 1 ? ? 29.700 ? ? ? 1 1 1 1 C7 ? bmse000850 2 8 1 ? ? 29.700 ? ? ? 1 1 1 1 C8 ? bmse000850 2 8 1 ? ? 29.700 ? ? ? 1 1 1 1 C9 ? bmse000850 2 9 1 ? ? 29.683 ? ? ? 1 1 1 1 C10 ? bmse000850 2 9 1 ? ? 29.683 ? ? ? 1 1 1 1 C11 ? bmse000850 2 9 1 ? ? 29.683 ? ? ? 1 1 1 1 C12 ? bmse000850 2 9 1 ? ? 29.683 ? ? ? 1 1 1 1 C13 ? bmse000850 2 9 1 ? ? 29.683 ? ? ? 1 1 1 1 C4 ? bmse000850 2 9 1 ? ? 29.683 ? ? ? 1 1 1 1 C5 ? bmse000850 2 9 1 ? ? 29.683 ? ? ? 1 1 1 1 C6 ? bmse000850 2 9 1 ? ? 29.683 ? ? ? 1 1 1 1 C7 ? bmse000850 2 9 1 ? ? 29.683 ? ? ? 1 1 1 1 C8 ? bmse000850 2 9 1 ? ? 29.683 ? ? ? 1 1 1 1 C9 ? bmse000850 2 10 1 ? ? 29.666 ? ? ? 1 1 1 1 C10 ? bmse000850 2 10 1 ? ? 29.666 ? ? ? 1 1 1 1 C11 ? bmse000850 2 10 1 ? ? 29.666 ? ? ? 1 1 1 1 C12 ? bmse000850 2 10 1 ? ? 29.666 ? ? ? 1 1 1 1 C13 ? bmse000850 2 10 1 ? ? 29.666 ? ? ? 1 1 1 1 C4 ? bmse000850 2 10 1 ? ? 29.666 ? ? ? 1 1 1 1 C5 ? bmse000850 2 10 1 ? ? 29.666 ? ? ? 1 1 1 1 C6 ? bmse000850 2 10 1 ? ? 29.666 ? ? ? 1 1 1 1 C7 ? bmse000850 2 10 1 ? ? 29.666 ? ? ? 1 1 1 1 C8 ? bmse000850 2 10 1 ? ? 29.666 ? ? ? 1 1 1 1 C9 ? bmse000850 2 11 1 ? ? 29.616 ? ? ? 1 1 1 1 C10 ? bmse000850 2 11 1 ? ? 29.616 ? ? ? 1 1 1 1 C11 ? bmse000850 2 11 1 ? ? 29.616 ? ? ? 1 1 1 1 C12 ? bmse000850 2 11 1 ? ? 29.616 ? ? ? 1 1 1 1 C13 ? bmse000850 2 11 1 ? ? 29.616 ? ? ? 1 1 1 1 C4 ? bmse000850 2 11 1 ? ? 29.616 ? ? ? 1 1 1 1 C5 ? bmse000850 2 11 1 ? ? 29.616 ? ? ? 1 1 1 1 C6 ? bmse000850 2 11 1 ? ? 29.616 ? ? ? 1 1 1 1 C7 ? bmse000850 2 11 1 ? ? 29.616 ? ? ? 1 1 1 1 C8 ? bmse000850 2 11 1 ? ? 29.616 ? ? ? 1 1 1 1 C9 ? bmse000850 2 12 1 ? ? 29.484 ? ? ? 1 1 1 1 C10 ? bmse000850 2 12 1 ? ? 29.484 ? ? ? 1 1 1 1 C11 ? bmse000850 2 12 1 ? ? 29.484 ? ? ? 1 1 1 1 C12 ? bmse000850 2 12 1 ? ? 29.484 ? ? ? 1 1 1 1 C13 ? bmse000850 2 12 1 ? ? 29.484 ? ? ? 1 1 1 1 C4 ? bmse000850 2 12 1 ? ? 29.484 ? ? ? 1 1 1 1 C5 ? bmse000850 2 12 1 ? ? 29.484 ? ? ? 1 1 1 1 C6 ? bmse000850 2 12 1 ? ? 29.484 ? ? ? 1 1 1 1 C7 ? bmse000850 2 12 1 ? ? 29.484 ? ? ? 1 1 1 1 C8 ? bmse000850 2 12 1 ? ? 29.484 ? ? ? 1 1 1 1 C9 ? bmse000850 2 13 1 ? ? 29.370 ? ? ? 1 1 1 1 C10 ? bmse000850 2 13 1 ? ? 29.370 ? ? ? 1 1 1 1 C11 ? bmse000850 2 13 1 ? ? 29.370 ? ? ? 1 1 1 1 C12 ? bmse000850 2 13 1 ? ? 29.370 ? ? ? 1 1 1 1 C13 ? bmse000850 2 13 1 ? ? 29.370 ? ? ? 1 1 1 1 C4 ? bmse000850 2 13 1 ? ? 29.370 ? ? ? 1 1 1 1 C5 ? bmse000850 2 13 1 ? ? 29.370 ? ? ? 1 1 1 1 C6 ? bmse000850 2 13 1 ? ? 29.370 ? ? ? 1 1 1 1 C7 ? bmse000850 2 13 1 ? ? 29.370 ? ? ? 1 1 1 1 C8 ? bmse000850 2 13 1 ? ? 29.370 ? ? ? 1 1 1 1 C9 ? bmse000850 2 14 1 ? ? 29.232 ? ? ? 1 1 1 1 C10 ? bmse000850 2 14 1 ? ? 29.232 ? ? ? 1 1 1 1 C11 ? bmse000850 2 14 1 ? ? 29.232 ? ? ? 1 1 1 1 C12 ? bmse000850 2 14 1 ? ? 29.232 ? ? ? 1 1 1 1 C13 ? bmse000850 2 14 1 ? ? 29.232 ? ? ? 1 1 1 1 C4 ? bmse000850 2 14 1 ? ? 29.232 ? ? ? 1 1 1 1 C5 ? bmse000850 2 14 1 ? ? 29.232 ? ? ? 1 1 1 1 C6 ? bmse000850 2 14 1 ? ? 29.232 ? ? ? 1 1 1 1 C7 ? bmse000850 2 14 1 ? ? 29.232 ? ? ? 1 1 1 1 C8 ? bmse000850 2 14 1 ? ? 29.232 ? ? ? 1 1 1 1 C9 ? bmse000850 2 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C10 ? bmse000850 2 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C11 ? bmse000850 2 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C12 ? bmse000850 2 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C13 ? bmse000850 2 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C4 ? bmse000850 2 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C5 ? bmse000850 2 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C6 ? bmse000850 2 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C7 ? bmse000850 2 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C8 ? bmse000850 2 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C9 ? bmse000850 2 16 1 ? ? 22.705 ? ? ? 1 1 1 1 C15 ? bmse000850 2 17 1 ? ? 14.147 ? ? ? 1 1 1 1 C20 ? bmse000850 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000850 2 2 ? ? bmse000850 2 3 ? ? bmse000850 2 4 ? ? bmse000850 2 5 ? ? bmse000850 2 6 ? ? bmse000850 2 7 ? ? bmse000850 2 8 ? ? bmse000850 2 9 ? ? bmse000850 2 10 ? ? bmse000850 2 11 ? ? bmse000850 2 12 ? ? bmse000850 2 13 ? ? bmse000850 2 14 ? ? bmse000850 2 15 ? ? bmse000850 2 16 ? ? bmse000850 2 17 ? ? bmse000850 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.77 ? Height bmse000850 2 2 0.81 ? Height bmse000850 2 3 0.92 ? Height bmse000850 2 4 0.67 ? Height bmse000850 2 5 0.91 ? Height bmse000850 2 6 0.97 ? Height bmse000850 2 7 1.00 ? Height bmse000850 2 8 1.41 ? Height bmse000850 2 9 2.03 ? Height bmse000850 2 10 1.46 ? Height bmse000850 2 11 0.99 ? Height bmse000850 2 12 1.09 ? Height bmse000850 2 13 1.05 ? Height bmse000850 2 14 1.01 ? Height bmse000850 2 15 0.93 ? Height bmse000850 2 16 1.11 ? Height bmse000850 2 17 0.99 ? Height bmse000850 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 134.8988 ? bmse000850 2 2 1 129.2339 ? bmse000850 2 3 1 75.6252 ? bmse000850 2 4 1 64.2782 ? bmse000850 2 5 1 56.0690 ? bmse000850 2 6 1 32.3466 ? bmse000850 2 7 1 31.9288 ? bmse000850 2 8 1 29.6997 ? bmse000850 2 9 1 29.6833 ? bmse000850 2 10 1 29.6658 ? bmse000850 2 11 1 29.6160 ? bmse000850 2 12 1 29.4841 ? bmse000850 2 13 1 29.3698 ? bmse000850 2 14 1 29.2317 ? bmse000850 2 15 1 29.1427 ? bmse000850 2 16 1 22.7047 ? bmse000850 2 17 1 14.1474 ? bmse000850 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000850 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000850 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000850 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000850 3 2 ? ? bmse000850 3 3 ? ? bmse000850 3 4 ? ? bmse000850 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 134.898 ? ? ? ? bmse000850 3 2 1 129.232 ? ? ? ? bmse000850 3 3 1 75.624 ? ? ? ? bmse000850 3 4 1 56.067 ? ? ? ? bmse000850 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 134.898 ? ? ? 1 1 1 1 C16 ? bmse000850 3 2 1 ? ? 129.232 ? ? ? 1 1 1 1 C19 ? bmse000850 3 3 1 ? ? 75.624 ? ? ? 1 1 1 1 C17 ? bmse000850 3 4 1 ? ? 56.067 ? ? ? 1 1 1 1 C18 ? bmse000850 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000850 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000850 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000850 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000850 4 2 ? ? bmse000850 4 3 ? ? bmse000850 4 4 ? ? bmse000850 4 5 ? ? bmse000850 4 6 ? ? bmse000850 4 7 ? ? bmse000850 4 8 ? ? bmse000850 4 9 ? ? bmse000850 4 10 ? ? bmse000850 4 11 ? ? bmse000850 4 12 ? ? bmse000850 4 13 ? ? bmse000850 4 14 ? ? bmse000850 4 15 ? ? bmse000850 4 16 ? ? bmse000850 4 17 ? ? bmse000850 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 134.901 ? positive ? ? bmse000850 4 2 1 129.236 ? positive ? ? bmse000850 4 3 1 75.627 ? positive ? ? bmse000850 4 4 1 64.279 ? negative ? ? bmse000850 4 5 1 56.069 ? positive ? ? bmse000850 4 6 1 32.348 ? negative ? ? bmse000850 4 7 1 31.931 ? negative ? ? bmse000850 4 8 1 29.702 ? negative ? ? bmse000850 4 9 1 29.685 ? negative ? ? bmse000850 4 10 1 29.668 ? negative ? ? bmse000850 4 11 1 29.618 ? negative ? ? bmse000850 4 12 1 29.486 ? negative ? ? bmse000850 4 13 1 29.372 ? negative ? ? bmse000850 4 14 1 29.233 ? negative ? ? bmse000850 4 15 1 29.143 ? negative ? ? bmse000850 4 16 1 22.707 ? negative ? ? bmse000850 4 17 1 14.150 ? positive ? ? bmse000850 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 134.901 ? ? ? 1 1 1 1 C16 ? bmse000850 4 2 1 ? ? 129.236 ? ? ? 1 1 1 1 C19 ? bmse000850 4 3 1 ? ? 75.627 ? ? ? 1 1 1 1 C17 ? bmse000850 4 4 1 ? ? 64.279 ? ? ? 1 1 1 1 C21 ? bmse000850 4 5 1 ? ? 56.069 ? ? ? 1 1 1 1 C18 ? bmse000850 4 6 1 ? ? 32.348 ? ? ? 1 1 1 1 C14 ? bmse000850 4 7 1 ? ? 31.931 ? ? ? 1 1 1 1 C10 ? bmse000850 4 7 1 ? ? 31.931 ? ? ? 1 1 1 1 C11 ? bmse000850 4 7 1 ? ? 31.931 ? ? ? 1 1 1 1 C12 ? bmse000850 4 7 1 ? ? 31.931 ? ? ? 1 1 1 1 C13 ? bmse000850 4 7 1 ? ? 31.931 ? ? ? 1 1 1 1 C4 ? bmse000850 4 7 1 ? ? 31.931 ? ? ? 1 1 1 1 C5 ? bmse000850 4 7 1 ? ? 31.931 ? ? ? 1 1 1 1 C6 ? bmse000850 4 7 1 ? ? 31.931 ? ? ? 1 1 1 1 C7 ? bmse000850 4 7 1 ? ? 31.931 ? ? ? 1 1 1 1 C8 ? bmse000850 4 7 1 ? ? 31.931 ? ? ? 1 1 1 1 C9 ? bmse000850 4 8 1 ? ? 29.702 ? ? ? 1 1 1 1 C10 ? bmse000850 4 8 1 ? ? 29.702 ? ? ? 1 1 1 1 C11 ? bmse000850 4 8 1 ? ? 29.702 ? ? ? 1 1 1 1 C12 ? bmse000850 4 8 1 ? ? 29.702 ? ? ? 1 1 1 1 C13 ? bmse000850 4 8 1 ? ? 29.702 ? ? ? 1 1 1 1 C4 ? bmse000850 4 8 1 ? ? 29.702 ? ? ? 1 1 1 1 C5 ? bmse000850 4 8 1 ? ? 29.702 ? ? ? 1 1 1 1 C6 ? bmse000850 4 8 1 ? ? 29.702 ? ? ? 1 1 1 1 C7 ? bmse000850 4 8 1 ? ? 29.702 ? ? ? 1 1 1 1 C8 ? bmse000850 4 8 1 ? ? 29.702 ? ? ? 1 1 1 1 C9 ? bmse000850 4 9 1 ? ? 29.685 ? ? ? 1 1 1 1 C10 ? bmse000850 4 9 1 ? ? 29.685 ? ? ? 1 1 1 1 C11 ? bmse000850 4 9 1 ? ? 29.685 ? ? ? 1 1 1 1 C12 ? bmse000850 4 9 1 ? ? 29.685 ? ? ? 1 1 1 1 C13 ? bmse000850 4 9 1 ? ? 29.685 ? ? ? 1 1 1 1 C4 ? bmse000850 4 9 1 ? ? 29.685 ? ? ? 1 1 1 1 C5 ? bmse000850 4 9 1 ? ? 29.685 ? ? ? 1 1 1 1 C6 ? bmse000850 4 9 1 ? ? 29.685 ? ? ? 1 1 1 1 C7 ? bmse000850 4 9 1 ? ? 29.685 ? ? ? 1 1 1 1 C8 ? bmse000850 4 9 1 ? ? 29.685 ? ? ? 1 1 1 1 C9 ? bmse000850 4 10 1 ? ? 29.668 ? ? ? 1 1 1 1 C10 ? bmse000850 4 10 1 ? ? 29.668 ? ? ? 1 1 1 1 C11 ? bmse000850 4 10 1 ? ? 29.668 ? ? ? 1 1 1 1 C12 ? bmse000850 4 10 1 ? ? 29.668 ? ? ? 1 1 1 1 C13 ? bmse000850 4 10 1 ? ? 29.668 ? ? ? 1 1 1 1 C4 ? bmse000850 4 10 1 ? ? 29.668 ? ? ? 1 1 1 1 C5 ? bmse000850 4 10 1 ? ? 29.668 ? ? ? 1 1 1 1 C6 ? bmse000850 4 10 1 ? ? 29.668 ? ? ? 1 1 1 1 C7 ? bmse000850 4 10 1 ? ? 29.668 ? ? ? 1 1 1 1 C8 ? bmse000850 4 10 1 ? ? 29.668 ? ? ? 1 1 1 1 C9 ? bmse000850 4 11 1 ? ? 29.618 ? ? ? 1 1 1 1 C10 ? bmse000850 4 11 1 ? ? 29.618 ? ? ? 1 1 1 1 C11 ? bmse000850 4 11 1 ? ? 29.618 ? ? ? 1 1 1 1 C12 ? bmse000850 4 11 1 ? ? 29.618 ? ? ? 1 1 1 1 C13 ? bmse000850 4 11 1 ? ? 29.618 ? ? ? 1 1 1 1 C4 ? bmse000850 4 11 1 ? ? 29.618 ? ? ? 1 1 1 1 C5 ? bmse000850 4 11 1 ? ? 29.618 ? ? ? 1 1 1 1 C6 ? bmse000850 4 11 1 ? ? 29.618 ? ? ? 1 1 1 1 C7 ? bmse000850 4 11 1 ? ? 29.618 ? ? ? 1 1 1 1 C8 ? bmse000850 4 11 1 ? ? 29.618 ? ? ? 1 1 1 1 C9 ? bmse000850 4 12 1 ? ? 29.486 ? ? ? 1 1 1 1 C10 ? bmse000850 4 12 1 ? ? 29.486 ? ? ? 1 1 1 1 C11 ? bmse000850 4 12 1 ? ? 29.486 ? ? ? 1 1 1 1 C12 ? bmse000850 4 12 1 ? ? 29.486 ? ? ? 1 1 1 1 C13 ? bmse000850 4 12 1 ? ? 29.486 ? ? ? 1 1 1 1 C4 ? bmse000850 4 12 1 ? ? 29.486 ? ? ? 1 1 1 1 C5 ? bmse000850 4 12 1 ? ? 29.486 ? ? ? 1 1 1 1 C6 ? bmse000850 4 12 1 ? ? 29.486 ? ? ? 1 1 1 1 C7 ? bmse000850 4 12 1 ? ? 29.486 ? ? ? 1 1 1 1 C8 ? bmse000850 4 12 1 ? ? 29.486 ? ? ? 1 1 1 1 C9 ? bmse000850 4 13 1 ? ? 29.372 ? ? ? 1 1 1 1 C10 ? bmse000850 4 13 1 ? ? 29.372 ? ? ? 1 1 1 1 C11 ? bmse000850 4 13 1 ? ? 29.372 ? ? ? 1 1 1 1 C12 ? bmse000850 4 13 1 ? ? 29.372 ? ? ? 1 1 1 1 C13 ? bmse000850 4 13 1 ? ? 29.372 ? ? ? 1 1 1 1 C4 ? bmse000850 4 13 1 ? ? 29.372 ? ? ? 1 1 1 1 C5 ? bmse000850 4 13 1 ? ? 29.372 ? ? ? 1 1 1 1 C6 ? bmse000850 4 13 1 ? ? 29.372 ? ? ? 1 1 1 1 C7 ? bmse000850 4 13 1 ? ? 29.372 ? ? ? 1 1 1 1 C8 ? bmse000850 4 13 1 ? ? 29.372 ? ? ? 1 1 1 1 C9 ? bmse000850 4 14 1 ? ? 29.233 ? ? ? 1 1 1 1 C10 ? bmse000850 4 14 1 ? ? 29.233 ? ? ? 1 1 1 1 C11 ? bmse000850 4 14 1 ? ? 29.233 ? ? ? 1 1 1 1 C12 ? bmse000850 4 14 1 ? ? 29.233 ? ? ? 1 1 1 1 C13 ? bmse000850 4 14 1 ? ? 29.233 ? ? ? 1 1 1 1 C4 ? bmse000850 4 14 1 ? ? 29.233 ? ? ? 1 1 1 1 C5 ? bmse000850 4 14 1 ? ? 29.233 ? ? ? 1 1 1 1 C6 ? bmse000850 4 14 1 ? ? 29.233 ? ? ? 1 1 1 1 C7 ? bmse000850 4 14 1 ? ? 29.233 ? ? ? 1 1 1 1 C8 ? bmse000850 4 14 1 ? ? 29.233 ? ? ? 1 1 1 1 C9 ? bmse000850 4 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C10 ? bmse000850 4 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C11 ? bmse000850 4 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C12 ? bmse000850 4 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C13 ? bmse000850 4 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C4 ? bmse000850 4 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C5 ? bmse000850 4 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C6 ? bmse000850 4 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C7 ? bmse000850 4 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C8 ? bmse000850 4 15 1 ? ? 29.143 ? ? ? 1 1 1 1 C9 ? bmse000850 4 16 1 ? ? 22.707 ? ? ? 1 1 1 1 C15 ? bmse000850 4 17 1 ? ? 14.150 ? ? ? 1 1 1 1 C20 ? bmse000850 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000850 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000850 5 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000850 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000850 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000850 5 2 ? ? bmse000850 5 3 ? ? bmse000850 5 4 ? ? bmse000850 5 5 ? ? bmse000850 5 6 ? ? bmse000850 5 7 ? ? bmse000850 5 8 ? ? bmse000850 5 9 ? ? bmse000850 5 10 ? ? bmse000850 5 11 ? ? bmse000850 5 12 ? ? bmse000850 5 13 ? ? bmse000850 5 14 ? ? bmse000850 5 15 ? ? bmse000850 5 16 ? ? bmse000850 5 17 ? ? bmse000850 5 18 ? ? bmse000850 5 19 ? ? bmse000850 5 20 ? ? bmse000850 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.756 ? ? ? 1JCH bmse000850 5 1 2 134.880 ? ? ? 1JCH bmse000850 5 2 1 5.476 ? ? ? 1JCH bmse000850 5 2 2 129.171 ? ? ? 1JCH bmse000850 5 3 1 4.037 ? ? ? 1JCH bmse000850 5 3 2 75.644 ? ? ? 1JCH bmse000850 5 4 1 3.658 ? ? ? 1JCH bmse000850 5 4 2 64.308 ? ? ? 1JCH bmse000850 5 5 1 2.858 ? ? ? 1JCH bmse000850 5 5 2 56.097 ? ? ? 1JCH bmse000850 5 6 1 2.052 ? ? ? 1JCH bmse000850 5 6 2 32.369 ? ? ? 1JCH bmse000850 5 7 1 1.251 ? ? ? 1JCH bmse000850 5 7 2 31.952 ? ? ? 1JCH bmse000850 5 8 1 1.252 ? ? ? 1JCH bmse000850 5 8 2 29.700 ? ? ? 1JCH bmse000850 5 9 1 1.372 ? ? ? 1JCH bmse000850 5 9 2 29.199 ? ? ? 1JCH bmse000850 5 10 1 1.276 ? ? ? 1JCH bmse000850 5 10 2 22.714 ? ? ? 1JCH bmse000850 5 11 1 0.876 ? ? ? 1JCH bmse000850 5 11 2 14.165 ? ? ? 1JCH bmse000850 5 12 ? ? ? ? ? LR bmse000850 5 12 2 134.886 ? ? ? LR bmse000850 5 13 ? ? ? ? ? LR bmse000850 5 13 2 129.186 ? ? ? LR bmse000850 5 14 ? ? ? ? ? LR bmse000850 5 14 2 75.656 ? ? ? LR bmse000850 5 15 ? ? ? ? ? LR bmse000850 5 15 2 64.255 ? ? ? LR bmse000850 5 16 ? ? ? ? ? LR bmse000850 5 16 2 56.174 ? ? ? LR bmse000850 5 17 ? ? ? ? ? LR bmse000850 5 17 2 56.230 ? ? ? LR bmse000850 5 18 ? ? ? ? ? LR bmse000850 5 18 2 29.205 ? ? ? LR bmse000850 5 19 ? ? ? ? ? LR bmse000850 5 19 2 22.710 ? ? ? LR bmse000850 5 20 ? ? ? ? ? LR bmse000850 5 20 2 14.194 ? ? ? LR bmse000850 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.756 ? ? ? 1 1 1 1 H46 ? bmse000850 5 1 2 ? ? 134.880 ? ? ? 1 1 1 1 C16 ? bmse000850 5 2 1 ? ? 5.476 ? ? ? 1 1 1 1 H49 ? bmse000850 5 2 2 ? ? 129.171 ? ? ? 1 1 1 1 C19 ? bmse000850 5 3 1 ? ? 4.037 ? ? ? 1 1 1 1 H47 ? bmse000850 5 3 2 ? ? 75.644 ? ? ? 1 1 1 1 C17 ? bmse000850 5 4 1 ? ? 3.658 ? ? ? 1 1 1 1 H53 ? bmse000850 5 4 1 ? ? 3.658 ? ? ? 1 1 1 1 H54 ? bmse000850 5 4 2 ? ? 64.308 ? ? ? 1 1 1 1 C21 ? bmse000850 5 5 1 ? ? 2.858 ? ? ? 1 1 1 1 H48 ? bmse000850 5 5 2 ? ? 56.097 ? ? ? 1 1 1 1 C18 ? bmse000850 5 6 1 ? ? 2.052 ? ? ? 1 1 1 1 H42 ? bmse000850 5 6 1 ? ? 2.052 ? ? ? 1 1 1 1 H43 ? bmse000850 5 6 2 ? ? 32.369 ? ? ? 1 1 1 1 C14 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H22 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H23 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H24 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H25 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H26 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H27 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H28 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H29 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H30 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H31 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H32 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H33 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H34 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H35 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H36 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H37 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H38 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H39 ? bmse000850 5 7 1 ? ? 1.251 ? ? ? 1 1 1 1 H40 ? bmse000850 5 7 2 ? ? 31.952 ? ? ? 1 1 1 1 C10 ? bmse000850 5 7 2 ? ? 31.952 ? ? ? 1 1 1 1 C11 ? bmse000850 5 7 2 ? ? 31.952 ? ? ? 1 1 1 1 C12 ? bmse000850 5 7 2 ? ? 31.952 ? ? ? 1 1 1 1 C13 ? bmse000850 5 7 2 ? ? 31.952 ? ? ? 1 1 1 1 C4 ? bmse000850 5 7 2 ? ? 31.952 ? ? ? 1 1 1 1 C5 ? bmse000850 5 7 2 ? ? 31.952 ? ? ? 1 1 1 1 C6 ? bmse000850 5 7 2 ? ? 31.952 ? ? ? 1 1 1 1 C7 ? bmse000850 5 7 2 ? ? 31.952 ? ? ? 1 1 1 1 C8 ? bmse000850 5 7 2 ? ? 31.952 ? ? ? 1 1 1 1 C9 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H22 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H23 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H24 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H25 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H26 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H27 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H28 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H29 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H30 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H31 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H32 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H33 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H34 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H35 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H36 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H37 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H38 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H39 ? bmse000850 5 8 1 ? ? 1.252 ? ? ? 1 1 1 1 H40 ? bmse000850 5 8 2 ? ? 29.700 ? ? ? 1 1 1 1 C10 ? bmse000850 5 8 2 ? ? 29.700 ? ? ? 1 1 1 1 C11 ? bmse000850 5 8 2 ? ? 29.700 ? ? ? 1 1 1 1 C12 ? bmse000850 5 8 2 ? ? 29.700 ? ? ? 1 1 1 1 C13 ? bmse000850 5 8 2 ? ? 29.700 ? ? ? 1 1 1 1 C4 ? bmse000850 5 8 2 ? ? 29.700 ? ? ? 1 1 1 1 C5 ? bmse000850 5 8 2 ? ? 29.700 ? ? ? 1 1 1 1 C6 ? bmse000850 5 8 2 ? ? 29.700 ? ? ? 1 1 1 1 C7 ? bmse000850 5 8 2 ? ? 29.700 ? ? ? 1 1 1 1 C8 ? bmse000850 5 8 2 ? ? 29.700 ? ? ? 1 1 1 1 C9 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H22 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H23 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H24 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H25 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H26 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H27 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H28 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H29 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H30 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H31 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H32 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H33 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H34 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H35 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H36 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H37 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H38 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H39 ? bmse000850 5 9 1 ? ? 1.372 ? ? ? 1 1 1 1 H40 ? bmse000850 5 9 2 ? ? 29.199 ? ? ? 1 1 1 1 C10 ? bmse000850 5 9 2 ? ? 29.199 ? ? ? 1 1 1 1 C11 ? bmse000850 5 9 2 ? ? 29.199 ? ? ? 1 1 1 1 C12 ? bmse000850 5 9 2 ? ? 29.199 ? ? ? 1 1 1 1 C13 ? bmse000850 5 9 2 ? ? 29.199 ? ? ? 1 1 1 1 C4 ? bmse000850 5 9 2 ? ? 29.199 ? ? ? 1 1 1 1 C5 ? bmse000850 5 9 2 ? ? 29.199 ? ? ? 1 1 1 1 C6 ? bmse000850 5 9 2 ? ? 29.199 ? ? ? 1 1 1 1 C7 ? bmse000850 5 9 2 ? ? 29.199 ? ? ? 1 1 1 1 C8 ? bmse000850 5 9 2 ? ? 29.199 ? ? ? 1 1 1 1 C9 ? bmse000850 5 10 1 ? ? 1.276 ? ? ? 1 1 1 1 H44 ? bmse000850 5 10 1 ? ? 1.276 ? ? ? 1 1 1 1 H45 ? bmse000850 5 10 2 ? ? 22.714 ? ? ? 1 1 1 1 C15 ? bmse000850 5 11 1 ? ? 0.876 ? ? ? 1 1 1 1 H50 ? bmse000850 5 11 1 ? ? 0.876 ? ? ? 1 1 1 1 H51 ? bmse000850 5 11 1 ? ? 0.876 ? ? ? 1 1 1 1 H52 ? bmse000850 5 11 2 ? ? 14.165 ? ? ? 1 1 1 1 C20 ? bmse000850 5 12 ? ? ? ? ? ? ? 1 1 1 1 ? ? bmse000850 5 12 2 ? ? 134.886 ? ? ? 1 1 1 1 C16 ? bmse000850 5 13 ? ? ? ? ? ? ? 1 1 1 1 ? ? bmse000850 5 13 2 ? ? 129.186 ? ? ? 1 1 1 1 C19 ? bmse000850 5 14 ? ? ? ? ? ? ? 1 1 1 1 ? ? bmse000850 5 14 2 ? ? 75.656 ? ? ? 1 1 1 1 C17 ? bmse000850 5 15 ? ? ? ? ? ? ? 1 1 1 1 ? ? bmse000850 5 15 2 ? ? 64.255 ? ? ? 1 1 1 1 C21 ? bmse000850 5 16 ? ? ? ? ? ? ? 1 1 1 1 ? ? bmse000850 5 16 2 ? ? 56.174 ? ? ? 1 1 1 1 C18 ? bmse000850 5 17 ? ? ? ? ? ? ? 1 1 1 1 ? ? bmse000850 5 17 2 ? ? 56.230 ? ? ? 1 1 1 1 C18 ? bmse000850 5 18 ? ? ? ? ? ? ? 1 1 1 1 ? ? bmse000850 5 18 2 ? ? 29.205 ? ? ? 1 1 1 1 C10 ? bmse000850 5 18 2 ? ? 29.205 ? ? ? 1 1 1 1 C11 ? bmse000850 5 18 2 ? ? 29.205 ? ? ? 1 1 1 1 C12 ? bmse000850 5 18 2 ? ? 29.205 ? ? ? 1 1 1 1 C13 ? bmse000850 5 18 2 ? ? 29.205 ? ? ? 1 1 1 1 C4 ? bmse000850 5 18 2 ? ? 29.205 ? ? ? 1 1 1 1 C5 ? bmse000850 5 18 2 ? ? 29.205 ? ? ? 1 1 1 1 C6 ? bmse000850 5 18 2 ? ? 29.205 ? ? ? 1 1 1 1 C7 ? bmse000850 5 18 2 ? ? 29.205 ? ? ? 1 1 1 1 C8 ? bmse000850 5 18 2 ? ? 29.205 ? ? ? 1 1 1 1 C9 ? bmse000850 5 19 ? ? ? ? ? ? ? 1 1 1 1 ? ? bmse000850 5 19 2 ? ? 22.710 ? ? ? 1 1 1 1 C15 ? bmse000850 5 20 ? ? ? ? ? ? ? 1 1 1 1 ? ? bmse000850 5 20 2 ? ? 14.194 ? ? ? 1 1 1 1 C20 ? bmse000850 5 stop_ save_