data_bmse000850 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000850 _Entry.BMRB_internal_directory_name D_sphingosine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _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 2011-11-02 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000850 3 2012-02-03 2011-11-02 update BMRB 'removed existing spectral peaks' bmse000850 4 2012-02-03 2011-11-02 update BMRB 'Updating or adding transitions and assignments - again' bmse000850 5 2012-03-19 2011-11-02 update BMRB 'removed existing assignments, existing spectral peaks' bmse000850 6 2012-03-19 2011-11-02 update BMRB 'Updating or adding transitions and assignments - again' bmse000850 7 2012-07-24 2011-11-02 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000850 8 2012-09-13 2011-11-02 update BMRB 'Added PubChem SID 126596890 to database loop' bmse000850 9 2012-10-17 2011-11-02 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000850 10 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000850 11 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000850 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. 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_ ############################################# # Molecular system (assembly) description # ############################################# 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.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 D-Sphingosine 1 $D-Sphingosine yes native no no bmse000850 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D-Sphingosine _Entity.Sf_category entity _Entity.Sf_framecode D-Sphingosine _Entity.Entry_ID bmse000850 _Entity.ID 1 _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_ #################### # 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 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.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $D-Sphingosine 'not applicable' bmse000850 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 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $D-Sphingosine 'chemical synthesis' bmse000850 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 bmse000850 _Chem_comp.ID 1 _Chem_comp.Name D-Sphingosine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000850 _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.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 bmse000850.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000850.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 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/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 ; INCHI na na bmse000850 1 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 INCHI ALATIS 3.003 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.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 O21 O 14.9904 -1.6550 1 bmse000850 1 O20 O 16.7224 1.3450 2 bmse000850 1 N19 N 16.7224 -0.6550 3 bmse000850 1 C8 C 8.0622 -0.6550 4 bmse000850 1 C7 C 7.1962 -0.1550 5 bmse000850 1 C9 C 8.9282 -0.1550 6 bmse000850 1 C6 C 6.3301 -0.6550 7 bmse000850 1 C10 C 9.7942 -0.6550 8 bmse000850 1 C5 C 5.4641 -0.1550 9 bmse000850 1 C11 C 10.6603 -0.1550 10 bmse000850 1 C4 C 4.5981 -0.6550 11 bmse000850 1 C12 C 11.5263 -0.6550 12 bmse000850 1 C3 C 3.7320 -0.1550 13 bmse000850 1 C13 C 12.3923 -0.1550 14 bmse000850 1 C2 C 2.8660 -0.6550 15 bmse000850 1 C14 C 13.2583 -0.6550 16 bmse000850 1 C18 C 14.9904 -0.6550 17 bmse000850 1 C17 C 15.8564 -0.1550 18 bmse000850 1 C15 C 14.1244 -0.1550 19 bmse000850 1 C1 C 2.0000 -0.1550 20 bmse000850 1 C16 C 15.8564 0.8450 21 bmse000850 1 H37 H 7.6636 -1.1300 22 bmse000850 1 H38 H 8.4607 -1.1300 23 bmse000850 1 H35 H 7.5947 0.3199 24 bmse000850 1 H36 H 6.7976 0.3199 25 bmse000850 1 H39 H 9.3267 0.3199 26 bmse000850 1 H40 H 8.5297 0.3199 27 bmse000850 1 H33 H 5.9316 -1.1300 28 bmse000850 1 H34 H 6.7287 -1.1300 29 bmse000850 1 H41 H 9.3957 -1.1300 30 bmse000850 1 H42 H 10.1928 -1.1300 31 bmse000850 1 H31 H 5.8626 0.3199 32 bmse000850 1 H32 H 5.0656 0.3199 33 bmse000850 1 H43 H 11.0588 0.3199 34 bmse000850 1 H44 H 10.2617 0.3199 35 bmse000850 1 H29 H 4.1996 -1.1300 36 bmse000850 1 H30 H 4.9966 -1.1300 37 bmse000850 1 H45 H 11.1278 -1.1300 38 bmse000850 1 H46 H 11.9248 -1.1300 39 bmse000850 1 H27 H 4.1306 0.3199 40 bmse000850 1 H28 H 3.3335 0.3199 41 bmse000850 1 H47 H 12.7908 0.3199 42 bmse000850 1 H48 H 11.9938 0.3199 43 bmse000850 1 H25 H 2.4675 -1.1300 44 bmse000850 1 H26 H 3.2646 -1.1300 45 bmse000850 1 H49 H 13.2583 -1.2750 46 bmse000850 1 H54 H 15.5273 -0.9650 47 bmse000850 1 H53 H 16.3933 0.1550 48 bmse000850 1 H50 H 14.1244 0.4650 49 bmse000850 1 H24 H 2.3100 0.3819 50 bmse000850 1 H22 H 1.4631 0.1550 51 bmse000850 1 H23 H 1.6900 -0.6919 52 bmse000850 1 H51 H 15.6444 1.4276 53 bmse000850 1 H52 H 15.2458 0.7373 54 bmse000850 1 H55 H 17.2594 -0.3450 55 bmse000850 1 H56 H 16.7224 -1.2750 56 bmse000850 1 H58 H 14.4534 -1.9650 57 bmse000850 1 H57 H 16.7224 1.9650 58 bmse000850 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O21 O1 BMRB bmse000850 1 O20 O2 BMRB bmse000850 1 N19 N3 BMRB bmse000850 1 C8 C4 BMRB bmse000850 1 C7 C5 BMRB bmse000850 1 C9 C6 BMRB bmse000850 1 C6 C7 BMRB bmse000850 1 C10 C8 BMRB bmse000850 1 C5 C9 BMRB bmse000850 1 C11 C10 BMRB bmse000850 1 C4 C11 BMRB bmse000850 1 C12 C12 BMRB bmse000850 1 C3 C13 BMRB bmse000850 1 C13 C14 BMRB bmse000850 1 C2 C15 BMRB bmse000850 1 C14 C16 BMRB bmse000850 1 C18 C17 BMRB bmse000850 1 C17 C18 BMRB bmse000850 1 C15 C19 BMRB bmse000850 1 C1 C20 BMRB bmse000850 1 C16 C21 BMRB bmse000850 1 H37 H22 BMRB bmse000850 1 H38 H23 BMRB bmse000850 1 H35 H24 BMRB bmse000850 1 H36 H25 BMRB bmse000850 1 H39 H26 BMRB bmse000850 1 H40 H27 BMRB bmse000850 1 H33 H28 BMRB bmse000850 1 H34 H29 BMRB bmse000850 1 H41 H30 BMRB bmse000850 1 H42 H31 BMRB bmse000850 1 H31 H32 BMRB bmse000850 1 H32 H33 BMRB bmse000850 1 H43 H34 BMRB bmse000850 1 H44 H35 BMRB bmse000850 1 H29 H36 BMRB bmse000850 1 H30 H37 BMRB bmse000850 1 H45 H38 BMRB bmse000850 1 H46 H39 BMRB bmse000850 1 H27 H40 BMRB bmse000850 1 H28 H41 BMRB bmse000850 1 H47 H42 BMRB bmse000850 1 H48 H43 BMRB bmse000850 1 H25 H44 BMRB bmse000850 1 H26 H45 BMRB bmse000850 1 H49 H46 BMRB bmse000850 1 H54 H47 BMRB bmse000850 1 H53 H48 BMRB bmse000850 1 H50 H49 BMRB bmse000850 1 H24 H50 BMRB bmse000850 1 H22 H51 BMRB bmse000850 1 H23 H52 BMRB bmse000850 1 H51 H53 BMRB bmse000850 1 H52 H54 BMRB bmse000850 1 H55 H55 BMRB bmse000850 1 H56 H56 BMRB bmse000850 1 H58 H57 BMRB bmse000850 1 H57 H58 BMRB bmse000850 1 O21 O21 ALATIS bmse000850 1 O20 O20 ALATIS bmse000850 1 N19 N19 ALATIS bmse000850 1 C8 C8 ALATIS bmse000850 1 C7 C7 ALATIS bmse000850 1 C9 C9 ALATIS bmse000850 1 C6 C6 ALATIS bmse000850 1 C10 C10 ALATIS bmse000850 1 C5 C5 ALATIS bmse000850 1 C11 C11 ALATIS bmse000850 1 C4 C4 ALATIS bmse000850 1 C12 C12 ALATIS bmse000850 1 C3 C3 ALATIS bmse000850 1 C13 C13 ALATIS bmse000850 1 C2 C2 ALATIS bmse000850 1 C14 C14 ALATIS bmse000850 1 C18 C18 ALATIS bmse000850 1 C17 C17 ALATIS bmse000850 1 C15 C15 ALATIS bmse000850 1 C1 C1 ALATIS bmse000850 1 C16 C16 ALATIS bmse000850 1 H37 H37 ALATIS bmse000850 1 H38 H38 ALATIS bmse000850 1 H35 H35 ALATIS bmse000850 1 H36 H36 ALATIS bmse000850 1 H39 H39 ALATIS bmse000850 1 H40 H40 ALATIS bmse000850 1 H33 H33 ALATIS bmse000850 1 H34 H34 ALATIS bmse000850 1 H41 H41 ALATIS bmse000850 1 H42 H42 ALATIS bmse000850 1 H31 H31 ALATIS bmse000850 1 H32 H32 ALATIS bmse000850 1 H43 H43 ALATIS bmse000850 1 H44 H44 ALATIS bmse000850 1 H29 H29 ALATIS bmse000850 1 H30 H30 ALATIS bmse000850 1 H45 H45 ALATIS bmse000850 1 H46 H46 ALATIS bmse000850 1 H27 H27 ALATIS bmse000850 1 H28 H28 ALATIS bmse000850 1 H47 H47 ALATIS bmse000850 1 H48 H48 ALATIS bmse000850 1 H25 H25 ALATIS bmse000850 1 H26 H26 ALATIS bmse000850 1 H49 H49 ALATIS bmse000850 1 H54 H54 ALATIS bmse000850 1 H53 H53 ALATIS bmse000850 1 H50 H50 ALATIS bmse000850 1 H24 H24 ALATIS bmse000850 1 H22 H22 ALATIS bmse000850 1 H23 H23 ALATIS bmse000850 1 H51 H51 ALATIS bmse000850 1 H52 H52 ALATIS bmse000850 1 H55 H55 ALATIS bmse000850 1 H56 H56 ALATIS bmse000850 1 H58 H58 ALATIS bmse000850 1 H57 H57 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C18 O21 bmse000850 1 2 covalent SING O21 H58 bmse000850 1 3 covalent SING O20 C16 bmse000850 1 4 covalent SING O20 H57 bmse000850 1 5 covalent SING C17 N19 bmse000850 1 6 covalent SING N19 H55 bmse000850 1 7 covalent SING N19 H56 bmse000850 1 8 covalent SING C8 C7 bmse000850 1 9 covalent SING C8 C9 bmse000850 1 10 covalent SING C8 H37 bmse000850 1 11 covalent SING C8 H38 bmse000850 1 12 covalent SING C7 C6 bmse000850 1 13 covalent SING C7 H35 bmse000850 1 14 covalent SING C7 H36 bmse000850 1 15 covalent SING C9 C10 bmse000850 1 16 covalent SING C9 H39 bmse000850 1 17 covalent SING C9 H40 bmse000850 1 18 covalent SING C6 C5 bmse000850 1 19 covalent SING C6 H33 bmse000850 1 20 covalent SING C6 H34 bmse000850 1 21 covalent SING C10 C11 bmse000850 1 22 covalent SING C10 H41 bmse000850 1 23 covalent SING C10 H42 bmse000850 1 24 covalent SING C5 C4 bmse000850 1 25 covalent SING C5 H31 bmse000850 1 26 covalent SING C5 H32 bmse000850 1 27 covalent SING C11 C12 bmse000850 1 28 covalent SING C11 H43 bmse000850 1 29 covalent SING C11 H44 bmse000850 1 30 covalent SING C4 C3 bmse000850 1 31 covalent SING C4 H29 bmse000850 1 32 covalent SING C4 H30 bmse000850 1 33 covalent SING C12 C13 bmse000850 1 34 covalent SING C12 H45 bmse000850 1 35 covalent SING C12 H46 bmse000850 1 36 covalent SING C3 C2 bmse000850 1 37 covalent SING C3 H27 bmse000850 1 38 covalent SING C3 H28 bmse000850 1 39 covalent SING C13 C14 bmse000850 1 40 covalent SING C13 H47 bmse000850 1 41 covalent SING C13 H48 bmse000850 1 42 covalent SING C2 C1 bmse000850 1 43 covalent SING C2 H25 bmse000850 1 44 covalent SING C2 H26 bmse000850 1 45 covalent DOUB C14 C15 bmse000850 1 46 covalent SING C14 H49 bmse000850 1 47 covalent SING C18 C17 bmse000850 1 48 covalent SING C18 C15 bmse000850 1 49 covalent SING C18 H54 bmse000850 1 50 covalent SING C17 C16 bmse000850 1 51 covalent SING C17 H53 bmse000850 1 52 covalent SING C15 H50 bmse000850 1 53 covalent SING C1 H24 bmse000850 1 54 covalent SING C1 H22 bmse000850 1 55 covalent SING C1 H23 bmse000850 1 56 covalent SING C16 H51 bmse000850 1 57 covalent SING C16 H52 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _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_ ####################### # 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 bmse000850 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000850 1 temperature 298 K bmse000850 1 stop_ save_ ############################ # Computer software used # ############################ 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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000850 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000850 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000850 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000850 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000850 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000850 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000850 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000850 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000850 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000850 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000850 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000850 1 3 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000850 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000850 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000850 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000850 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000850 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000850 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000850 1 5 02.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000850 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000850 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000850 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000850 1 6 02.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000850 1 6 03.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000850 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000850 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000850 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000850 1 7 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000850 1 7 03.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000850 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000850 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000850 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000850 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000850 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C8 C 13 31.929 4 C4 bmse000850 1 2 1 1 1 C8 C 13 29.700 4 C4 bmse000850 1 3 1 1 1 C8 C 13 29.683 4 C4 bmse000850 1 4 1 1 1 C8 C 13 29.666 4 C4 bmse000850 1 5 1 1 1 C8 C 13 29.616 4 C4 bmse000850 1 6 1 1 1 C8 C 13 29.484 4 C4 bmse000850 1 7 1 1 1 C8 C 13 29.370 4 C4 bmse000850 1 8 1 1 1 C8 C 13 29.232 4 C4 bmse000850 1 9 1 1 1 C8 C 13 29.143 4 C4 bmse000850 1 10 1 1 1 C7 C 13 31.929 4 C5 bmse000850 1 11 1 1 1 C7 C 13 29.700 4 C5 bmse000850 1 12 1 1 1 C7 C 13 29.683 4 C5 bmse000850 1 13 1 1 1 C7 C 13 29.666 4 C5 bmse000850 1 14 1 1 1 C7 C 13 29.616 4 C5 bmse000850 1 15 1 1 1 C7 C 13 29.484 4 C5 bmse000850 1 16 1 1 1 C7 C 13 29.370 4 C5 bmse000850 1 17 1 1 1 C7 C 13 29.232 4 C5 bmse000850 1 18 1 1 1 C7 C 13 29.143 4 C5 bmse000850 1 19 1 1 1 C9 C 13 31.929 4 C6 bmse000850 1 20 1 1 1 C9 C 13 29.700 4 C6 bmse000850 1 21 1 1 1 C9 C 13 29.683 4 C6 bmse000850 1 22 1 1 1 C9 C 13 29.666 4 C6 bmse000850 1 23 1 1 1 C9 C 13 29.616 4 C6 bmse000850 1 24 1 1 1 C9 C 13 29.484 4 C6 bmse000850 1 25 1 1 1 C9 C 13 29.370 4 C6 bmse000850 1 26 1 1 1 C9 C 13 29.232 4 C6 bmse000850 1 27 1 1 1 C9 C 13 29.143 4 C6 bmse000850 1 28 1 1 1 C6 C 13 31.929 4 C7 bmse000850 1 29 1 1 1 C6 C 13 29.700 4 C7 bmse000850 1 30 1 1 1 C6 C 13 29.683 4 C7 bmse000850 1 31 1 1 1 C6 C 13 29.666 4 C7 bmse000850 1 32 1 1 1 C6 C 13 29.616 4 C7 bmse000850 1 33 1 1 1 C6 C 13 29.484 4 C7 bmse000850 1 34 1 1 1 C6 C 13 29.370 4 C7 bmse000850 1 35 1 1 1 C6 C 13 29.232 4 C7 bmse000850 1 36 1 1 1 C6 C 13 29.143 4 C7 bmse000850 1 37 1 1 1 C10 C 13 31.929 4 C8 bmse000850 1 38 1 1 1 C10 C 13 29.700 4 C8 bmse000850 1 39 1 1 1 C10 C 13 29.683 4 C8 bmse000850 1 40 1 1 1 C10 C 13 29.666 4 C8 bmse000850 1 41 1 1 1 C10 C 13 29.616 4 C8 bmse000850 1 42 1 1 1 C10 C 13 29.484 4 C8 bmse000850 1 43 1 1 1 C10 C 13 29.370 4 C8 bmse000850 1 44 1 1 1 C10 C 13 29.232 4 C8 bmse000850 1 45 1 1 1 C10 C 13 29.143 4 C8 bmse000850 1 46 1 1 1 C5 C 13 31.929 4 C9 bmse000850 1 47 1 1 1 C5 C 13 29.700 4 C9 bmse000850 1 48 1 1 1 C5 C 13 29.683 4 C9 bmse000850 1 49 1 1 1 C5 C 13 29.666 4 C9 bmse000850 1 50 1 1 1 C5 C 13 29.616 4 C9 bmse000850 1 51 1 1 1 C5 C 13 29.484 4 C9 bmse000850 1 52 1 1 1 C5 C 13 29.370 4 C9 bmse000850 1 53 1 1 1 C5 C 13 29.232 4 C9 bmse000850 1 54 1 1 1 C5 C 13 29.143 4 C9 bmse000850 1 55 1 1 1 C11 C 13 31.929 4 C10 bmse000850 1 56 1 1 1 C11 C 13 29.700 4 C10 bmse000850 1 57 1 1 1 C11 C 13 29.683 4 C10 bmse000850 1 58 1 1 1 C11 C 13 29.666 4 C10 bmse000850 1 59 1 1 1 C11 C 13 29.616 4 C10 bmse000850 1 60 1 1 1 C11 C 13 29.484 4 C10 bmse000850 1 61 1 1 1 C11 C 13 29.370 4 C10 bmse000850 1 62 1 1 1 C11 C 13 29.232 4 C10 bmse000850 1 63 1 1 1 C11 C 13 29.143 4 C10 bmse000850 1 64 1 1 1 C4 C 13 31.929 4 C11 bmse000850 1 65 1 1 1 C4 C 13 29.700 4 C11 bmse000850 1 66 1 1 1 C4 C 13 29.683 4 C11 bmse000850 1 67 1 1 1 C4 C 13 29.666 4 C11 bmse000850 1 68 1 1 1 C4 C 13 29.616 4 C11 bmse000850 1 69 1 1 1 C4 C 13 29.484 4 C11 bmse000850 1 70 1 1 1 C4 C 13 29.370 4 C11 bmse000850 1 71 1 1 1 C4 C 13 29.232 4 C11 bmse000850 1 72 1 1 1 C4 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 C3 C 13 31.929 4 C13 bmse000850 1 83 1 1 1 C3 C 13 29.700 4 C13 bmse000850 1 84 1 1 1 C3 C 13 29.683 4 C13 bmse000850 1 85 1 1 1 C3 C 13 29.666 4 C13 bmse000850 1 86 1 1 1 C3 C 13 29.616 4 C13 bmse000850 1 87 1 1 1 C3 C 13 29.484 4 C13 bmse000850 1 88 1 1 1 C3 C 13 29.370 4 C13 bmse000850 1 89 1 1 1 C3 C 13 29.232 4 C13 bmse000850 1 90 1 1 1 C3 C 13 29.143 4 C13 bmse000850 1 91 1 1 1 C13 C 13 32.347 1 C14 bmse000850 1 92 1 1 1 C2 C 13 22.705 1 C15 bmse000850 1 93 1 1 1 C14 C 13 134.899 1 C16 bmse000850 1 94 1 1 1 C18 C 13 75.625 1 C17 bmse000850 1 95 1 1 1 C17 C 13 56.069 1 C18 bmse000850 1 96 1 1 1 C15 C 13 129.234 1 C19 bmse000850 1 97 1 1 1 C1 C 13 14.147 1 C20 bmse000850 1 98 1 1 1 C16 C 13 64.278 1 C21 bmse000850 1 99 1 1 1 H37 H 1 1.377 4 H22 bmse000850 1 100 1 1 1 H37 H 1 1.258 4 H22 bmse000850 1 101 1 1 1 H38 H 1 1.377 4 H23 bmse000850 1 102 1 1 1 H38 H 1 1.258 4 H23 bmse000850 1 103 1 1 1 H35 H 1 1.377 4 H24 bmse000850 1 104 1 1 1 H35 H 1 1.258 4 H24 bmse000850 1 105 1 1 1 H36 H 1 1.377 4 H25 bmse000850 1 106 1 1 1 H36 H 1 1.258 4 H25 bmse000850 1 107 1 1 1 H39 H 1 1.377 4 H26 bmse000850 1 108 1 1 1 H39 H 1 1.258 4 H26 bmse000850 1 109 1 1 1 H40 H 1 1.377 4 H27 bmse000850 1 110 1 1 1 H40 H 1 1.258 4 H27 bmse000850 1 111 1 1 1 H33 H 1 1.377 4 H28 bmse000850 1 112 1 1 1 H33 H 1 1.258 4 H28 bmse000850 1 113 1 1 1 H34 H 1 1.377 4 H29 bmse000850 1 114 1 1 1 H34 H 1 1.258 4 H29 bmse000850 1 115 1 1 1 H41 H 1 1.377 4 H30 bmse000850 1 116 1 1 1 H41 H 1 1.258 4 H30 bmse000850 1 117 1 1 1 H42 H 1 1.377 4 H31 bmse000850 1 118 1 1 1 H42 H 1 1.258 4 H31 bmse000850 1 119 1 1 1 H31 H 1 1.377 4 H32 bmse000850 1 120 1 1 1 H31 H 1 1.258 4 H32 bmse000850 1 121 1 1 1 H32 H 1 1.377 4 H33 bmse000850 1 122 1 1 1 H32 H 1 1.258 4 H33 bmse000850 1 123 1 1 1 H43 H 1 1.377 4 H34 bmse000850 1 124 1 1 1 H43 H 1 1.258 4 H34 bmse000850 1 125 1 1 1 H44 H 1 1.377 4 H35 bmse000850 1 126 1 1 1 H44 H 1 1.258 4 H35 bmse000850 1 127 1 1 1 H29 H 1 1.377 4 H36 bmse000850 1 128 1 1 1 H29 H 1 1.258 4 H36 bmse000850 1 129 1 1 1 H30 H 1 1.377 4 H37 bmse000850 1 130 1 1 1 H30 H 1 1.258 4 H37 bmse000850 1 131 1 1 1 H45 H 1 1.377 4 H38 bmse000850 1 132 1 1 1 H45 H 1 1.258 4 H38 bmse000850 1 133 1 1 1 H46 H 1 1.377 4 H39 bmse000850 1 134 1 1 1 H46 H 1 1.258 4 H39 bmse000850 1 135 1 1 1 H27 H 1 1.377 4 H40 bmse000850 1 136 1 1 1 H27 H 1 1.258 4 H40 bmse000850 1 137 1 1 1 H28 H 1 1.377 4 H41 bmse000850 1 138 1 1 1 H28 H 1 1.258 4 H41 bmse000850 1 139 1 1 1 H47 H 1 2.060 1 H42 bmse000850 1 140 1 1 1 H48 H 1 2.060 1 H43 bmse000850 1 141 1 1 1 H25 H 1 1.258 4 H44 bmse000850 1 142 1 1 1 H26 H 1 1.258 4 H45 bmse000850 1 143 1 1 1 H49 H 1 5.762 1 H46 bmse000850 1 144 1 1 1 H54 H 1 4.043 1 H47 bmse000850 1 145 1 1 1 H53 H 1 2.865 1 H48 bmse000850 1 146 1 1 1 H50 H 1 5.476 1 H49 bmse000850 1 147 1 1 1 H24 H 1 0.881 1 H50 bmse000850 1 148 1 1 1 H22 H 1 0.881 1 H51 bmse000850 1 149 1 1 1 H23 H 1 0.881 1 H52 bmse000850 1 150 1 1 1 H51 H 1 3.659 1 H53 bmse000850 1 151 1 1 1 H52 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_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000850 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000850 1 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.762 1 1 1 1 H49 bmse000850 1 2 1 5.476 1 1 1 1 H50 bmse000850 1 3 1 4.043 1 1 1 1 H54 bmse000850 1 4 1 3.659 1 1 1 1 H51 bmse000850 1 4 1 3.659 1 1 1 1 H52 bmse000850 1 5 1 2.865 1 1 1 1 H53 bmse000850 1 6 1 2.060 1 1 1 1 H47 bmse000850 1 6 1 2.060 1 1 1 1 H48 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 H35 bmse000850 1 7 1 1.377 1 1 1 1 H36 bmse000850 1 7 1 1.377 1 1 1 1 H39 bmse000850 1 7 1 1.377 1 1 1 1 H40 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 H41 bmse000850 1 7 1 1.377 1 1 1 1 H42 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 H43 bmse000850 1 7 1 1.377 1 1 1 1 H44 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 H45 bmse000850 1 7 1 1.377 1 1 1 1 H46 bmse000850 1 7 1 1.377 1 1 1 1 H27 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 H35 bmse000850 1 8 1 1.258 1 1 1 1 H36 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 H33 bmse000850 1 8 1 1.258 1 1 1 1 H34 bmse000850 1 8 1 1.258 1 1 1 1 H41 bmse000850 1 8 1 1.258 1 1 1 1 H42 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 H43 bmse000850 1 8 1 1.258 1 1 1 1 H44 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 H45 bmse000850 1 8 1 1.258 1 1 1 1 H46 bmse000850 1 8 1 1.258 1 1 1 1 H27 bmse000850 1 8 1 1.258 1 1 1 1 H25 bmse000850 1 8 1 1.258 1 1 1 1 H26 bmse000850 1 9 1 0.881 1 1 1 1 H24 bmse000850 1 9 1 0.881 1 1 1 1 H22 bmse000850 1 9 1 0.881 1 1 1 1 H23 bmse000850 1 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000850 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000850 2 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 134.899 1 1 1 1 C14 bmse000850 2 2 1 129.234 1 1 1 1 C15 bmse000850 2 3 1 75.625 1 1 1 1 C18 bmse000850 2 4 1 64.278 1 1 1 1 C16 bmse000850 2 5 1 56.069 1 1 1 1 C17 bmse000850 2 6 1 32.347 1 1 1 1 C13 bmse000850 2 7 1 31.929 1 1 1 1 C11 bmse000850 2 7 1 31.929 1 1 1 1 C4 bmse000850 2 7 1 31.929 1 1 1 1 C12 bmse000850 2 7 1 31.929 1 1 1 1 C3 bmse000850 2 7 1 31.929 1 1 1 1 C8 bmse000850 2 7 1 31.929 1 1 1 1 C7 bmse000850 2 7 1 31.929 1 1 1 1 C9 bmse000850 2 7 1 31.929 1 1 1 1 C6 bmse000850 2 7 1 31.929 1 1 1 1 C10 bmse000850 2 7 1 31.929 1 1 1 1 C5 bmse000850 2 8 1 29.700 1 1 1 1 C11 bmse000850 2 8 1 29.700 1 1 1 1 C4 bmse000850 2 8 1 29.700 1 1 1 1 C12 bmse000850 2 8 1 29.700 1 1 1 1 C3 bmse000850 2 8 1 29.700 1 1 1 1 C8 bmse000850 2 8 1 29.700 1 1 1 1 C7 bmse000850 2 8 1 29.700 1 1 1 1 C9 bmse000850 2 8 1 29.700 1 1 1 1 C6 bmse000850 2 8 1 29.700 1 1 1 1 C10 bmse000850 2 8 1 29.700 1 1 1 1 C5 bmse000850 2 9 1 29.683 1 1 1 1 C11 bmse000850 2 9 1 29.683 1 1 1 1 C4 bmse000850 2 9 1 29.683 1 1 1 1 C12 bmse000850 2 9 1 29.683 1 1 1 1 C3 bmse000850 2 9 1 29.683 1 1 1 1 C8 bmse000850 2 9 1 29.683 1 1 1 1 C7 bmse000850 2 9 1 29.683 1 1 1 1 C9 bmse000850 2 9 1 29.683 1 1 1 1 C6 bmse000850 2 9 1 29.683 1 1 1 1 C10 bmse000850 2 9 1 29.683 1 1 1 1 C5 bmse000850 2 10 1 29.666 1 1 1 1 C11 bmse000850 2 10 1 29.666 1 1 1 1 C4 bmse000850 2 10 1 29.666 1 1 1 1 C12 bmse000850 2 10 1 29.666 1 1 1 1 C3 bmse000850 2 10 1 29.666 1 1 1 1 C8 bmse000850 2 10 1 29.666 1 1 1 1 C7 bmse000850 2 10 1 29.666 1 1 1 1 C9 bmse000850 2 10 1 29.666 1 1 1 1 C6 bmse000850 2 10 1 29.666 1 1 1 1 C10 bmse000850 2 10 1 29.666 1 1 1 1 C5 bmse000850 2 11 1 29.616 1 1 1 1 C11 bmse000850 2 11 1 29.616 1 1 1 1 C4 bmse000850 2 11 1 29.616 1 1 1 1 C12 bmse000850 2 11 1 29.616 1 1 1 1 C3 bmse000850 2 11 1 29.616 1 1 1 1 C8 bmse000850 2 11 1 29.616 1 1 1 1 C7 bmse000850 2 11 1 29.616 1 1 1 1 C9 bmse000850 2 11 1 29.616 1 1 1 1 C6 bmse000850 2 11 1 29.616 1 1 1 1 C10 bmse000850 2 11 1 29.616 1 1 1 1 C5 bmse000850 2 12 1 29.484 1 1 1 1 C11 bmse000850 2 12 1 29.484 1 1 1 1 C4 bmse000850 2 12 1 29.484 1 1 1 1 C12 bmse000850 2 12 1 29.484 1 1 1 1 C3 bmse000850 2 12 1 29.484 1 1 1 1 C8 bmse000850 2 12 1 29.484 1 1 1 1 C7 bmse000850 2 12 1 29.484 1 1 1 1 C9 bmse000850 2 12 1 29.484 1 1 1 1 C6 bmse000850 2 12 1 29.484 1 1 1 1 C10 bmse000850 2 12 1 29.484 1 1 1 1 C5 bmse000850 2 13 1 29.370 1 1 1 1 C11 bmse000850 2 13 1 29.370 1 1 1 1 C4 bmse000850 2 13 1 29.370 1 1 1 1 C12 bmse000850 2 13 1 29.370 1 1 1 1 C3 bmse000850 2 13 1 29.370 1 1 1 1 C8 bmse000850 2 13 1 29.370 1 1 1 1 C7 bmse000850 2 13 1 29.370 1 1 1 1 C9 bmse000850 2 13 1 29.370 1 1 1 1 C6 bmse000850 2 13 1 29.370 1 1 1 1 C10 bmse000850 2 13 1 29.370 1 1 1 1 C5 bmse000850 2 14 1 29.232 1 1 1 1 C11 bmse000850 2 14 1 29.232 1 1 1 1 C4 bmse000850 2 14 1 29.232 1 1 1 1 C12 bmse000850 2 14 1 29.232 1 1 1 1 C3 bmse000850 2 14 1 29.232 1 1 1 1 C8 bmse000850 2 14 1 29.232 1 1 1 1 C7 bmse000850 2 14 1 29.232 1 1 1 1 C9 bmse000850 2 14 1 29.232 1 1 1 1 C6 bmse000850 2 14 1 29.232 1 1 1 1 C10 bmse000850 2 14 1 29.232 1 1 1 1 C5 bmse000850 2 15 1 29.143 1 1 1 1 C11 bmse000850 2 15 1 29.143 1 1 1 1 C4 bmse000850 2 15 1 29.143 1 1 1 1 C12 bmse000850 2 15 1 29.143 1 1 1 1 C3 bmse000850 2 15 1 29.143 1 1 1 1 C8 bmse000850 2 15 1 29.143 1 1 1 1 C7 bmse000850 2 15 1 29.143 1 1 1 1 C9 bmse000850 2 15 1 29.143 1 1 1 1 C6 bmse000850 2 15 1 29.143 1 1 1 1 C10 bmse000850 2 15 1 29.143 1 1 1 1 C5 bmse000850 2 16 1 22.705 1 1 1 1 C2 bmse000850 2 17 1 14.147 1 1 1 1 C1 bmse000850 2 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000850 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000850 3 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 134.898 1 1 1 1 C14 bmse000850 3 2 1 129.232 1 1 1 1 C15 bmse000850 3 3 1 75.624 1 1 1 1 C18 bmse000850 3 4 1 56.067 1 1 1 1 C17 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000850 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000850 4 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 134.901 1 1 1 1 C14 bmse000850 4 2 1 129.236 1 1 1 1 C15 bmse000850 4 3 1 75.627 1 1 1 1 C18 bmse000850 4 4 1 64.279 1 1 1 1 C16 bmse000850 4 5 1 56.069 1 1 1 1 C17 bmse000850 4 6 1 32.348 1 1 1 1 C13 bmse000850 4 7 1 31.931 1 1 1 1 C11 bmse000850 4 7 1 31.931 1 1 1 1 C4 bmse000850 4 7 1 31.931 1 1 1 1 C12 bmse000850 4 7 1 31.931 1 1 1 1 C3 bmse000850 4 7 1 31.931 1 1 1 1 C8 bmse000850 4 7 1 31.931 1 1 1 1 C7 bmse000850 4 7 1 31.931 1 1 1 1 C9 bmse000850 4 7 1 31.931 1 1 1 1 C6 bmse000850 4 7 1 31.931 1 1 1 1 C10 bmse000850 4 7 1 31.931 1 1 1 1 C5 bmse000850 4 8 1 29.702 1 1 1 1 C11 bmse000850 4 8 1 29.702 1 1 1 1 C4 bmse000850 4 8 1 29.702 1 1 1 1 C12 bmse000850 4 8 1 29.702 1 1 1 1 C3 bmse000850 4 8 1 29.702 1 1 1 1 C8 bmse000850 4 8 1 29.702 1 1 1 1 C7 bmse000850 4 8 1 29.702 1 1 1 1 C9 bmse000850 4 8 1 29.702 1 1 1 1 C6 bmse000850 4 8 1 29.702 1 1 1 1 C10 bmse000850 4 8 1 29.702 1 1 1 1 C5 bmse000850 4 9 1 29.685 1 1 1 1 C11 bmse000850 4 9 1 29.685 1 1 1 1 C4 bmse000850 4 9 1 29.685 1 1 1 1 C12 bmse000850 4 9 1 29.685 1 1 1 1 C3 bmse000850 4 9 1 29.685 1 1 1 1 C8 bmse000850 4 9 1 29.685 1 1 1 1 C7 bmse000850 4 9 1 29.685 1 1 1 1 C9 bmse000850 4 9 1 29.685 1 1 1 1 C6 bmse000850 4 9 1 29.685 1 1 1 1 C10 bmse000850 4 9 1 29.685 1 1 1 1 C5 bmse000850 4 10 1 29.668 1 1 1 1 C11 bmse000850 4 10 1 29.668 1 1 1 1 C4 bmse000850 4 10 1 29.668 1 1 1 1 C12 bmse000850 4 10 1 29.668 1 1 1 1 C3 bmse000850 4 10 1 29.668 1 1 1 1 C8 bmse000850 4 10 1 29.668 1 1 1 1 C7 bmse000850 4 10 1 29.668 1 1 1 1 C9 bmse000850 4 10 1 29.668 1 1 1 1 C6 bmse000850 4 10 1 29.668 1 1 1 1 C10 bmse000850 4 10 1 29.668 1 1 1 1 C5 bmse000850 4 11 1 29.618 1 1 1 1 C11 bmse000850 4 11 1 29.618 1 1 1 1 C4 bmse000850 4 11 1 29.618 1 1 1 1 C12 bmse000850 4 11 1 29.618 1 1 1 1 C3 bmse000850 4 11 1 29.618 1 1 1 1 C8 bmse000850 4 11 1 29.618 1 1 1 1 C7 bmse000850 4 11 1 29.618 1 1 1 1 C9 bmse000850 4 11 1 29.618 1 1 1 1 C6 bmse000850 4 11 1 29.618 1 1 1 1 C10 bmse000850 4 11 1 29.618 1 1 1 1 C5 bmse000850 4 12 1 29.486 1 1 1 1 C11 bmse000850 4 12 1 29.486 1 1 1 1 C4 bmse000850 4 12 1 29.486 1 1 1 1 C12 bmse000850 4 12 1 29.486 1 1 1 1 C3 bmse000850 4 12 1 29.486 1 1 1 1 C8 bmse000850 4 12 1 29.486 1 1 1 1 C7 bmse000850 4 12 1 29.486 1 1 1 1 C9 bmse000850 4 12 1 29.486 1 1 1 1 C6 bmse000850 4 12 1 29.486 1 1 1 1 C10 bmse000850 4 12 1 29.486 1 1 1 1 C5 bmse000850 4 13 1 29.372 1 1 1 1 C11 bmse000850 4 13 1 29.372 1 1 1 1 C4 bmse000850 4 13 1 29.372 1 1 1 1 C12 bmse000850 4 13 1 29.372 1 1 1 1 C3 bmse000850 4 13 1 29.372 1 1 1 1 C8 bmse000850 4 13 1 29.372 1 1 1 1 C7 bmse000850 4 13 1 29.372 1 1 1 1 C9 bmse000850 4 13 1 29.372 1 1 1 1 C6 bmse000850 4 13 1 29.372 1 1 1 1 C10 bmse000850 4 13 1 29.372 1 1 1 1 C5 bmse000850 4 14 1 29.233 1 1 1 1 C11 bmse000850 4 14 1 29.233 1 1 1 1 C4 bmse000850 4 14 1 29.233 1 1 1 1 C12 bmse000850 4 14 1 29.233 1 1 1 1 C3 bmse000850 4 14 1 29.233 1 1 1 1 C8 bmse000850 4 14 1 29.233 1 1 1 1 C7 bmse000850 4 14 1 29.233 1 1 1 1 C9 bmse000850 4 14 1 29.233 1 1 1 1 C6 bmse000850 4 14 1 29.233 1 1 1 1 C10 bmse000850 4 14 1 29.233 1 1 1 1 C5 bmse000850 4 15 1 29.143 1 1 1 1 C11 bmse000850 4 15 1 29.143 1 1 1 1 C4 bmse000850 4 15 1 29.143 1 1 1 1 C12 bmse000850 4 15 1 29.143 1 1 1 1 C3 bmse000850 4 15 1 29.143 1 1 1 1 C8 bmse000850 4 15 1 29.143 1 1 1 1 C7 bmse000850 4 15 1 29.143 1 1 1 1 C9 bmse000850 4 15 1 29.143 1 1 1 1 C6 bmse000850 4 15 1 29.143 1 1 1 1 C10 bmse000850 4 15 1 29.143 1 1 1 1 C5 bmse000850 4 16 1 22.707 1 1 1 1 C2 bmse000850 4 17 1 14.150 1 1 1 1 C1 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000850 5 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.756 1 1 1 1 H49 bmse000850 5 1 2 134.880 1 1 1 1 C14 bmse000850 5 2 1 5.476 1 1 1 1 H50 bmse000850 5 2 2 129.171 1 1 1 1 C15 bmse000850 5 3 1 4.037 1 1 1 1 H54 bmse000850 5 3 2 75.644 1 1 1 1 C18 bmse000850 5 4 1 3.658 1 1 1 1 H51 bmse000850 5 4 1 3.658 1 1 1 1 H52 bmse000850 5 4 2 64.308 1 1 1 1 C16 bmse000850 5 5 1 2.858 1 1 1 1 H53 bmse000850 5 5 2 56.097 1 1 1 1 C17 bmse000850 5 6 1 2.052 1 1 1 1 H47 bmse000850 5 6 1 2.052 1 1 1 1 H48 bmse000850 5 6 2 32.369 1 1 1 1 C13 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 H35 bmse000850 5 7 1 1.251 1 1 1 1 H36 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 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 H41 bmse000850 5 7 1 1.251 1 1 1 1 H42 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 H43 bmse000850 5 7 1 1.251 1 1 1 1 H44 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 H45 bmse000850 5 7 1 1.251 1 1 1 1 H46 bmse000850 5 7 1 1.251 1 1 1 1 H27 bmse000850 5 7 2 31.952 1 1 1 1 C11 bmse000850 5 7 2 31.952 1 1 1 1 C4 bmse000850 5 7 2 31.952 1 1 1 1 C12 bmse000850 5 7 2 31.952 1 1 1 1 C3 bmse000850 5 7 2 31.952 1 1 1 1 C8 bmse000850 5 7 2 31.952 1 1 1 1 C7 bmse000850 5 7 2 31.952 1 1 1 1 C9 bmse000850 5 7 2 31.952 1 1 1 1 C6 bmse000850 5 7 2 31.952 1 1 1 1 C10 bmse000850 5 7 2 31.952 1 1 1 1 C5 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 H35 bmse000850 5 8 1 1.252 1 1 1 1 H36 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 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 H41 bmse000850 5 8 1 1.252 1 1 1 1 H42 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 H43 bmse000850 5 8 1 1.252 1 1 1 1 H44 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 H45 bmse000850 5 8 1 1.252 1 1 1 1 H46 bmse000850 5 8 1 1.252 1 1 1 1 H27 bmse000850 5 8 2 29.700 1 1 1 1 C11 bmse000850 5 8 2 29.700 1 1 1 1 C4 bmse000850 5 8 2 29.700 1 1 1 1 C12 bmse000850 5 8 2 29.700 1 1 1 1 C3 bmse000850 5 8 2 29.700 1 1 1 1 C8 bmse000850 5 8 2 29.700 1 1 1 1 C7 bmse000850 5 8 2 29.700 1 1 1 1 C9 bmse000850 5 8 2 29.700 1 1 1 1 C6 bmse000850 5 8 2 29.700 1 1 1 1 C10 bmse000850 5 8 2 29.700 1 1 1 1 C5 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 H35 bmse000850 5 9 1 1.372 1 1 1 1 H36 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 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 H41 bmse000850 5 9 1 1.372 1 1 1 1 H42 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 H43 bmse000850 5 9 1 1.372 1 1 1 1 H44 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 H45 bmse000850 5 9 1 1.372 1 1 1 1 H46 bmse000850 5 9 1 1.372 1 1 1 1 H27 bmse000850 5 9 2 29.199 1 1 1 1 C11 bmse000850 5 9 2 29.199 1 1 1 1 C4 bmse000850 5 9 2 29.199 1 1 1 1 C12 bmse000850 5 9 2 29.199 1 1 1 1 C3 bmse000850 5 9 2 29.199 1 1 1 1 C8 bmse000850 5 9 2 29.199 1 1 1 1 C7 bmse000850 5 9 2 29.199 1 1 1 1 C9 bmse000850 5 9 2 29.199 1 1 1 1 C6 bmse000850 5 9 2 29.199 1 1 1 1 C10 bmse000850 5 9 2 29.199 1 1 1 1 C5 bmse000850 5 10 1 1.276 1 1 1 1 H25 bmse000850 5 10 1 1.276 1 1 1 1 H26 bmse000850 5 10 2 22.714 1 1 1 1 C2 bmse000850 5 11 1 0.876 1 1 1 1 H24 bmse000850 5 11 1 0.876 1 1 1 1 H22 bmse000850 5 11 1 0.876 1 1 1 1 H23 bmse000850 5 11 2 14.165 1 1 1 1 C1 bmse000850 5 12 ? ? 1 1 1 1 ? bmse000850 5 12 2 134.886 1 1 1 1 C14 bmse000850 5 13 ? ? 1 1 1 1 ? bmse000850 5 13 2 129.186 1 1 1 1 C15 bmse000850 5 14 ? ? 1 1 1 1 ? bmse000850 5 14 2 75.656 1 1 1 1 C18 bmse000850 5 15 ? ? 1 1 1 1 ? bmse000850 5 15 2 64.255 1 1 1 1 C16 bmse000850 5 16 ? ? 1 1 1 1 ? bmse000850 5 16 2 56.174 1 1 1 1 C17 bmse000850 5 17 ? ? 1 1 1 1 ? bmse000850 5 17 2 56.230 1 1 1 1 C17 bmse000850 5 18 ? ? 1 1 1 1 ? bmse000850 5 18 2 29.205 1 1 1 1 C11 bmse000850 5 18 2 29.205 1 1 1 1 C4 bmse000850 5 18 2 29.205 1 1 1 1 C12 bmse000850 5 18 2 29.205 1 1 1 1 C3 bmse000850 5 18 2 29.205 1 1 1 1 C8 bmse000850 5 18 2 29.205 1 1 1 1 C7 bmse000850 5 18 2 29.205 1 1 1 1 C9 bmse000850 5 18 2 29.205 1 1 1 1 C6 bmse000850 5 18 2 29.205 1 1 1 1 C10 bmse000850 5 18 2 29.205 1 1 1 1 C5 bmse000850 5 19 ? ? 1 1 1 1 ? bmse000850 5 19 2 22.710 1 1 1 1 C2 bmse000850 5 20 ? ? 1 1 1 1 ? bmse000850 5 20 2 14.194 1 1 1 1 C1 bmse000850 5 stop_ save_