data_bmse000793 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000793 _Entry.Title ; 1_4_D_xylobiose ; _Entry.Version_type update _Entry.Submission_date 2011-07-22 _Entry.Accession_date 2011-07-22 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-08-01 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.0.46 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000793 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre . bmse000793 2 Mark Anderson E. bmse000793 3 John Markley L. bmse000793 4 Melanie Ulrch E. bmse000793 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000793 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000793 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 72 bmse000793 '1H chemical shifts' 50 bmse000793 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 9 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000793 8 . . 2017-10-12 2017-10-12 update BMRB ; Remediated Experiment_file loop if present and standardized mol and png file tags. ; bmse000793 7 . . 2012-10-17 2011-07-22 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000793 6 . . 2012-09-13 2011-07-22 update BMRB 'Added PubChem SID 126596833 to database loop' bmse000793 5 . . 2012-07-24 2011-07-22 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000793 4 . . 2012-04-16 2011-07-22 update BMRB 'Updating or adding transitions and assignments - again' bmse000793 3 . . 2011-12-14 2011-07-22 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000793 2 . . 2011-09-09 2011-07-22 update BMRB 'Brought up to date with latest Dictionary' bmse000793 1 . . 2011-08-01 2011-07-22 original BMRB 'Original spectra from MMC' bmse000793 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000793 _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. bmse000793 1 2 T. Barrett T. . bmse000793 1 3 D. Benson D. A. bmse000793 1 4 S. Bryant S. H. bmse000793 1 5 K. Canese K. . bmse000793 1 6 V. Chetvenin V. . bmse000793 1 7 D. Church D. M. bmse000793 1 8 M. DiCuccio M. . bmse000793 1 9 R. Edgar R. . bmse000793 1 10 S. Federhen S. . bmse000793 1 11 L. Geer L. Y. bmse000793 1 12 W. Helmberg W. . bmse000793 1 13 Y. Kapustin Y. . bmse000793 1 14 D. Kenton D. L. bmse000793 1 15 O. Khovayko O. . bmse000793 1 16 D. Lipman D. J. bmse000793 1 17 T. Madden T. L. bmse000793 1 18 D. Maglott D. R. bmse000793 1 19 J. Ostell J. . bmse000793 1 20 K. Pruitt K. D. bmse000793 1 21 G. Schuler G. D. bmse000793 1 22 L. Schriml L. M. bmse000793 1 23 E. Sequeira E. . bmse000793 1 24 S. Sherry S. T. bmse000793 1 25 K. Sirotkin K. . bmse000793 1 26 A. Souvorov A. . bmse000793 1 27 G. Starchenko G. . bmse000793 1 28 T. Suzek T. O. bmse000793 1 29 R. Tatusov R. . bmse000793 1 30 T. Tatusova T. A. bmse000793 1 31 L. Bagner L. . bmse000793 1 32 E. Yaschenko E. . bmse000793 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000793 _Assembly.ID 1 _Assembly.Name 1,4-D-xylobiose _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 1,4-D-xylobiose 1 $entity_1 yes native no no bmse000793 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse000793 _Entity.ID 1 _Entity.Name 1,4-D-xylobiose _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 bmse000793 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 bmse000793 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000793 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 bmse000793 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse000793 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 bmse000793 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 1,4-D-xylobiose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000793 _Chem_comp.InChI_code ; InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1 ; _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H18 O9' _Chem_comp.Formula_weight 282.24452 _Chem_comp.Formula_mono_iso_wt_nat 282.0950821767 _Chem_comp.Formula_mono_iso_wt_13C 292.1286305547 _Chem_comp.Formula_mono_iso_wt_15N 282.0950821767 _Chem_comp.Formula_mono_iso_wt_13C_15N 292.1286305547 _Chem_comp.Image_file_name bmse000793.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000793.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 1,4-D-xylobiose synonym bmse000793 1 Xylobiose synonym bmse000793 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/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1 ; INCHI ALATIS 3.003 bmse000793 1 ; InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1 ; INCHI na na bmse000793 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 (2S,3R,4S,5R)-2-[[(3R,4R,5R)-4,5,6-trihydroxy-3-oxanyl]oxy]oxane-3,4,5-triol PUBCHEM_IUPAC_CAS_NAME bmse000793 1 (2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol PUBCHEM_IUPAC_NAME bmse000793 1 ; (2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-trihydroxytetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000793 1 (2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-tris(oxidanyl)oxan-3-yl]oxyoxane-3,4,5-triol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000793 1 ; (2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-trihydroxytetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000793 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O bmse000793 1 isomeric C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O bmse000793 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 O19 O 6.0010 0.6550 1 bmse000793 1 O18 O 6.8671 -0.8450 2 bmse000793 1 O17 O 4.2690 -1.3450 3 bmse000793 1 O13 O 4.2690 1.6550 4 bmse000793 1 O15 O 7.7331 1.6550 5 bmse000793 1 O12 O 9.4651 0.6550 6 bmse000793 1 O14 O 2.5369 0.6550 7 bmse000793 1 O11 O 9.4651 -1.3450 8 bmse000793 1 O16 O 2.5369 -1.3450 9 bmse000793 1 C4 C 5.1350 0.1550 10 bmse000793 1 C6 C 4.2690 0.6550 11 bmse000793 1 C10 C 6.8671 0.1550 12 bmse000793 1 C8 C 7.7331 0.6550 13 bmse000793 1 C5 C 8.5991 0.1550 14 bmse000793 1 C7 C 3.4030 0.1550 15 bmse000793 1 C3 C 8.5991 -0.8450 16 bmse000793 1 C2 C 5.1350 -0.8450 17 bmse000793 1 C9 C 3.4030 -0.8450 18 bmse000793 1 C1 C 7.7331 -1.3450 19 bmse000793 1 H25 H 5.1350 0.7750 20 bmse000793 1 H27 H 4.8059 0.9650 21 bmse000793 1 H31 H 6.3301 -0.1550 22 bmse000793 1 H29 H 8.2700 0.9650 23 bmse000793 1 H26 H 8.5991 0.7750 24 bmse000793 1 H28 H 3.4030 0.7750 25 bmse000793 1 H24 H 8.5991 -1.4650 26 bmse000793 1 H22 H 5.3471 -1.4276 27 bmse000793 1 H23 H 5.7456 -0.7373 28 bmse000793 1 H30 H 3.4030 -1.6950 29 bmse000793 1 H20 H 7.3346 -1.8200 30 bmse000793 1 H21 H 8.1316 -1.8200 31 bmse000793 1 H34 H 3.7320 1.9650 32 bmse000793 1 H36 H 8.2700 1.9650 33 bmse000793 1 H33 H 10.0021 0.3450 34 bmse000793 1 H35 H 2.0000 0.3450 35 bmse000793 1 H32 H 9.4651 -1.9650 36 bmse000793 1 H37 H 2.5369 -1.9650 37 bmse000793 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C19 BMRB bmse000793 1 C1 C1 ALATIS bmse000793 1 C10 C12 BMRB bmse000793 1 C10 C10 ALATIS bmse000793 1 C2 C17 BMRB bmse000793 1 C2 C2 ALATIS bmse000793 1 C3 C16 BMRB bmse000793 1 C3 C3 ALATIS bmse000793 1 C4 C10 BMRB bmse000793 1 C4 C4 ALATIS bmse000793 1 C5 C14 BMRB bmse000793 1 C5 C5 ALATIS bmse000793 1 C6 C11 BMRB bmse000793 1 C6 C6 ALATIS bmse000793 1 C7 C15 BMRB bmse000793 1 C7 C7 ALATIS bmse000793 1 C8 C13 BMRB bmse000793 1 C8 C8 ALATIS bmse000793 1 C9 C18 BMRB bmse000793 1 C9 C9 ALATIS bmse000793 1 H20 H30 BMRB bmse000793 1 H20 H20 ALATIS bmse000793 1 H21 H31 BMRB bmse000793 1 H21 H21 ALATIS bmse000793 1 H22 H27 BMRB bmse000793 1 H22 H22 ALATIS bmse000793 1 H23 H28 BMRB bmse000793 1 H23 H23 ALATIS bmse000793 1 H24 H26 BMRB bmse000793 1 H24 H24 ALATIS bmse000793 1 H25 H20 BMRB bmse000793 1 H25 H25 ALATIS bmse000793 1 H26 H24 BMRB bmse000793 1 H26 H26 ALATIS bmse000793 1 H27 H21 BMRB bmse000793 1 H27 H27 ALATIS bmse000793 1 H28 H25 BMRB bmse000793 1 H28 H28 ALATIS bmse000793 1 H29 H23 BMRB bmse000793 1 H29 H29 ALATIS bmse000793 1 H30 H29 BMRB bmse000793 1 H30 H30 ALATIS bmse000793 1 H31 H22 BMRB bmse000793 1 H31 H31 ALATIS bmse000793 1 H32 H36 BMRB bmse000793 1 H32 H32 ALATIS bmse000793 1 H33 H34 BMRB bmse000793 1 H33 H33 ALATIS bmse000793 1 H34 H32 BMRB bmse000793 1 H34 H34 ALATIS bmse000793 1 H35 H35 BMRB bmse000793 1 H35 H35 ALATIS bmse000793 1 H36 H33 BMRB bmse000793 1 H36 H36 ALATIS bmse000793 1 H37 H37 BMRB bmse000793 1 H37 H37 ALATIS bmse000793 1 O11 O8 BMRB bmse000793 1 O11 O11 ALATIS bmse000793 1 O12 O6 BMRB bmse000793 1 O12 O12 ALATIS bmse000793 1 O13 O4 BMRB bmse000793 1 O13 O13 ALATIS bmse000793 1 O14 O7 BMRB bmse000793 1 O14 O14 ALATIS bmse000793 1 O15 O5 BMRB bmse000793 1 O15 O15 ALATIS bmse000793 1 O16 O9 BMRB bmse000793 1 O16 O16 ALATIS bmse000793 1 O17 O3 BMRB bmse000793 1 O17 O17 ALATIS bmse000793 1 O18 O2 BMRB bmse000793 1 O18 O18 ALATIS bmse000793 1 O19 O1 BMRB bmse000793 1 O19 O19 ALATIS bmse000793 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 C4 O19 bmse000793 1 2 covalent SING C10 O19 bmse000793 1 3 covalent SING O18 C10 bmse000793 1 4 covalent SING O18 C1 bmse000793 1 5 covalent SING O17 C2 bmse000793 1 6 covalent SING O17 C9 bmse000793 1 7 covalent SING C6 O13 bmse000793 1 8 covalent SING O13 H34 bmse000793 1 9 covalent SING C8 O15 bmse000793 1 10 covalent SING O15 H36 bmse000793 1 11 covalent SING C5 O12 bmse000793 1 12 covalent SING O12 H33 bmse000793 1 13 covalent SING C7 O14 bmse000793 1 14 covalent SING O14 H35 bmse000793 1 15 covalent SING C3 O11 bmse000793 1 16 covalent SING O11 H32 bmse000793 1 17 covalent SING O16 C9 bmse000793 1 18 covalent SING O16 H37 bmse000793 1 19 covalent SING C4 C6 bmse000793 1 20 covalent SING C4 C2 bmse000793 1 21 covalent SING C4 H25 bmse000793 1 22 covalent SING C6 C7 bmse000793 1 23 covalent SING C6 H27 bmse000793 1 24 covalent SING C10 C8 bmse000793 1 25 covalent SING C10 H31 bmse000793 1 26 covalent SING C8 C5 bmse000793 1 27 covalent SING C8 H29 bmse000793 1 28 covalent SING C5 C3 bmse000793 1 29 covalent SING C5 H26 bmse000793 1 30 covalent SING C7 C9 bmse000793 1 31 covalent SING C7 H28 bmse000793 1 32 covalent SING C3 C1 bmse000793 1 33 covalent SING C3 H24 bmse000793 1 34 covalent SING C2 H22 bmse000793 1 35 covalent SING C2 H23 bmse000793 1 36 covalent SING C9 H30 bmse000793 1 37 covalent SING C1 H20 bmse000793 1 38 covalent SING C1 H21 bmse000793 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 yes CAS 6860-47-5 . 1,4-D-xylobiose 'matching entry' bmse000793 1 no 'CAS Registry' 6860-47-5 'registry number' 1,4-D-xylobiose 'matching entry' bmse000793 1 no KEGG C01630 'compound ID' 1,4-D-xylobiose 'matching entry' bmse000793 1 yes MMCD cq_01062 . 1,4-D-xylobiose 'matching entry' bmse000793 1 no PubChem 126596833 sid 1,4-D-xylobiose 'matching entry' bmse000793 1 yes PubChem 439538 cid 1,4-D-xylobiose 'matching entry' bmse000793 1 yes PubChem 4780 sid 1,4-D-xylobiose 'matching entry' bmse000793 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 bmse000793 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000793 _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 1,4-D-xylobiose 'natural abundance' 1 $entity_1 Solute 100 mM sigma 1,4-D-xylobiose bmse000793 1 2 D2O . . . Solvent 100 % . . bmse000793 1 3 'sodium phosphate' . . . Buffer 50 mM . . bmse000793 1 4 'sodium azide' . . . Cytocide 500 uM . . bmse000793 1 5 DSS . . . Reference 1 % . . bmse000793 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 bmse000793 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000793 1 temperature 298 K bmse000793 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000793 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000793 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000793 1 'Data analysis' bmse000793 1 'Peak picking' bmse000793 1 Processing bmse000793 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 bmse000793 _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 bmse000793 _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, 0.5 mM' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000793 1 2 '1D 1H, 2.0 mM' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000793 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000793 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000793 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000793 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000793 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000793 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000793 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000793 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000793 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 00.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000793 1 1 01.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000793 1 1 02.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000793 1 1 1H.5 text/directory nmr/set01/ 'NMR experiment directory' bmse000793 1 2 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000793 1 2 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000793 1 2 02.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000793 1 2 1H_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000793 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000793 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000793 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000793 1 3 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000793 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000793 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000793 1 4 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000793 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000793 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000793 1 5 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000793 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000793 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000793 1 6 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000793 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000793 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000793 1 7 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000793 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000793 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000793 1 8 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000793 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000793 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000793 1 9 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000793 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000793 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000793 1 10 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000793 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 bmse000793 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000793 1 H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000793 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 bmse000793 _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, 0.5 mM' 1 $sample_1 bmse000793 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000793 1 3 '1D 1H' 1 $sample_1 bmse000793 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000793 1 5 '1D 13C' 1 $sample_1 bmse000793 1 6 '1D DEPT90' 1 $sample_1 bmse000793 1 7 '1D DEPT135' 1 $sample_1 bmse000793 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000793 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000793 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000793 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 bmse000793 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 C4 C 13 79.296 4 C10 bmse000793 1 2 1 1 1 C4 C 13 79.124 4 C10 bmse000793 1 3 1 1 1 C4 C 13 78.316 4 C10 bmse000793 1 4 1 1 1 C4 C 13 78.294 4 C10 bmse000793 1 5 1 1 1 C4 C 13 76.711 4 C10 bmse000793 1 6 1 1 1 C4 C 13 76.616 4 C10 bmse000793 1 7 1 1 1 C4 C 13 75.487 4 C10 bmse000793 1 8 1 1 1 C4 C 13 74.092 4 C10 bmse000793 1 9 1 1 1 C4 C 13 73.660 4 C10 bmse000793 1 10 1 1 1 C4 C 13 71.911 4 C10 bmse000793 1 11 1 1 1 C6 C 13 79.296 4 C11 bmse000793 1 12 1 1 1 C6 C 13 79.124 4 C11 bmse000793 1 13 1 1 1 C6 C 13 78.316 4 C11 bmse000793 1 14 1 1 1 C6 C 13 78.294 4 C11 bmse000793 1 15 1 1 1 C6 C 13 76.711 4 C11 bmse000793 1 16 1 1 1 C6 C 13 76.616 4 C11 bmse000793 1 17 1 1 1 C6 C 13 75.487 4 C11 bmse000793 1 18 1 1 1 C6 C 13 74.092 4 C11 bmse000793 1 19 1 1 1 C6 C 13 73.660 4 C11 bmse000793 1 20 1 1 1 C6 C 13 71.911 4 C11 bmse000793 1 21 1 1 1 C10 C 13 104.565 4 C12 bmse000793 1 22 1 1 1 C10 C 13 99.223 4 C12 bmse000793 1 23 1 1 1 C10 C 13 94.742 4 C12 bmse000793 1 24 1 1 1 C8 C 13 79.296 4 C13 bmse000793 1 25 1 1 1 C8 C 13 79.124 4 C13 bmse000793 1 26 1 1 1 C8 C 13 78.316 4 C13 bmse000793 1 27 1 1 1 C8 C 13 78.294 4 C13 bmse000793 1 28 1 1 1 C8 C 13 76.711 4 C13 bmse000793 1 29 1 1 1 C8 C 13 76.616 4 C13 bmse000793 1 30 1 1 1 C8 C 13 75.487 4 C13 bmse000793 1 31 1 1 1 C8 C 13 74.092 4 C13 bmse000793 1 32 1 1 1 C8 C 13 73.660 4 C13 bmse000793 1 33 1 1 1 C8 C 13 71.911 4 C13 bmse000793 1 34 1 1 1 C5 C 13 79.296 4 C14 bmse000793 1 35 1 1 1 C5 C 13 79.124 4 C14 bmse000793 1 36 1 1 1 C5 C 13 78.316 4 C14 bmse000793 1 37 1 1 1 C5 C 13 78.294 4 C14 bmse000793 1 38 1 1 1 C5 C 13 76.711 4 C14 bmse000793 1 39 1 1 1 C5 C 13 76.616 4 C14 bmse000793 1 40 1 1 1 C5 C 13 75.487 4 C14 bmse000793 1 41 1 1 1 C5 C 13 74.092 4 C14 bmse000793 1 42 1 1 1 C5 C 13 73.660 4 C14 bmse000793 1 43 1 1 1 C5 C 13 71.911 4 C14 bmse000793 1 44 1 1 1 C7 C 13 79.296 4 C15 bmse000793 1 45 1 1 1 C7 C 13 79.124 4 C15 bmse000793 1 46 1 1 1 C7 C 13 78.316 4 C15 bmse000793 1 47 1 1 1 C7 C 13 78.294 4 C15 bmse000793 1 48 1 1 1 C7 C 13 76.711 4 C15 bmse000793 1 49 1 1 1 C7 C 13 76.616 4 C15 bmse000793 1 50 1 1 1 C7 C 13 75.487 4 C15 bmse000793 1 51 1 1 1 C7 C 13 74.092 4 C15 bmse000793 1 52 1 1 1 C7 C 13 73.660 4 C15 bmse000793 1 53 1 1 1 C7 C 13 71.911 4 C15 bmse000793 1 54 1 1 1 C3 C 13 79.296 4 C16 bmse000793 1 55 1 1 1 C3 C 13 79.124 4 C16 bmse000793 1 56 1 1 1 C3 C 13 78.316 4 C16 bmse000793 1 57 1 1 1 C3 C 13 78.294 4 C16 bmse000793 1 58 1 1 1 C3 C 13 76.711 4 C16 bmse000793 1 59 1 1 1 C3 C 13 76.616 4 C16 bmse000793 1 60 1 1 1 C3 C 13 75.487 4 C16 bmse000793 1 61 1 1 1 C3 C 13 74.092 4 C16 bmse000793 1 62 1 1 1 C3 C 13 73.660 4 C16 bmse000793 1 63 1 1 1 C3 C 13 71.911 4 C16 bmse000793 1 64 1 1 1 C2 C 13 67.938 4 C17 bmse000793 1 65 1 1 1 C2 C 13 65.720 4 C17 bmse000793 1 66 1 1 1 C2 C 13 61.551 4 C17 bmse000793 1 67 1 1 1 C9 C 13 104.565 4 C18 bmse000793 1 68 1 1 1 C9 C 13 99.223 4 C18 bmse000793 1 69 1 1 1 C9 C 13 94.742 4 C18 bmse000793 1 70 1 1 1 C1 C 13 67.938 4 C19 bmse000793 1 71 1 1 1 C1 C 13 65.720 4 C19 bmse000793 1 72 1 1 1 C1 C 13 61.551 4 C19 bmse000793 1 73 1 1 1 H25 H 1 3.779 4 H20 bmse000793 1 74 1 1 1 H25 H 1 3.622 4 H20 bmse000793 1 75 1 1 1 H25 H 1 3.542 4 H20 bmse000793 1 76 1 1 1 H25 H 1 3.337 4 H20 bmse000793 1 77 1 1 1 H27 H 1 3.779 4 H21 bmse000793 1 78 1 1 1 H27 H 1 3.622 4 H21 bmse000793 1 79 1 1 1 H27 H 1 3.542 4 H21 bmse000793 1 80 1 1 1 H27 H 1 3.337 4 H21 bmse000793 1 81 1 1 1 H31 H 1 5.183 4 H22 bmse000793 1 82 1 1 1 H31 H 1 4.582 4 H22 bmse000793 1 83 1 1 1 H31 H 1 4.452 4 H22 bmse000793 1 84 1 1 1 H29 H 1 3.779 4 H23 bmse000793 1 85 1 1 1 H29 H 1 3.622 4 H23 bmse000793 1 86 1 1 1 H29 H 1 3.542 4 H23 bmse000793 1 87 1 1 1 H29 H 1 3.337 4 H23 bmse000793 1 88 1 1 1 H26 H 1 3.779 4 H24 bmse000793 1 89 1 1 1 H26 H 1 3.622 4 H24 bmse000793 1 90 1 1 1 H26 H 1 3.542 4 H24 bmse000793 1 91 1 1 1 H26 H 1 3.337 4 H24 bmse000793 1 92 1 1 1 H28 H 1 3.779 4 H25 bmse000793 1 93 1 1 1 H28 H 1 3.622 4 H25 bmse000793 1 94 1 1 1 H28 H 1 3.542 4 H25 bmse000793 1 95 1 1 1 H28 H 1 3.337 4 H25 bmse000793 1 96 1 1 1 H24 H 1 3.779 4 H26 bmse000793 1 97 1 1 1 H24 H 1 3.622 4 H26 bmse000793 1 98 1 1 1 H24 H 1 3.542 4 H26 bmse000793 1 99 1 1 1 H24 H 1 3.337 4 H26 bmse000793 1 100 1 1 1 H22 H 1 4.051 4 H27 bmse000793 1 101 1 1 1 H22 H 1 3.966 4 H27 bmse000793 1 102 1 1 1 H22 H 1 3.779 4 H27 bmse000793 1 103 1 1 1 H22 H 1 3.542 4 H27 bmse000793 1 104 1 1 1 H22 H 1 3.337 4 H27 bmse000793 1 105 1 1 1 H23 H 1 4.051 4 H28 bmse000793 1 106 1 1 1 H23 H 1 3.966 4 H28 bmse000793 1 107 1 1 1 H23 H 1 3.779 4 H28 bmse000793 1 108 1 1 1 H23 H 1 3.542 4 H28 bmse000793 1 109 1 1 1 H23 H 1 3.337 4 H28 bmse000793 1 110 1 1 1 H30 H 1 5.183 4 H29 bmse000793 1 111 1 1 1 H30 H 1 4.582 4 H29 bmse000793 1 112 1 1 1 H30 H 1 4.452 4 H29 bmse000793 1 113 1 1 1 H20 H 1 4.051 4 H30 bmse000793 1 114 1 1 1 H20 H 1 3.966 4 H30 bmse000793 1 115 1 1 1 H20 H 1 3.779 4 H30 bmse000793 1 116 1 1 1 H20 H 1 3.542 4 H30 bmse000793 1 117 1 1 1 H20 H 1 3.337 4 H30 bmse000793 1 118 1 1 1 H21 H 1 4.051 4 H31 bmse000793 1 119 1 1 1 H21 H 1 3.966 4 H31 bmse000793 1 120 1 1 1 H21 H 1 3.779 4 H31 bmse000793 1 121 1 1 1 H21 H 1 3.542 4 H31 bmse000793 1 122 1 1 1 H21 H 1 3.337 4 H31 bmse000793 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 bmse000793 1 1 11 bmse000793 1 1 24 bmse000793 1 1 34 bmse000793 1 1 44 bmse000793 1 1 54 bmse000793 1 2 2 bmse000793 1 2 12 bmse000793 1 2 25 bmse000793 1 2 35 bmse000793 1 2 45 bmse000793 1 2 55 bmse000793 1 3 3 bmse000793 1 3 13 bmse000793 1 3 26 bmse000793 1 3 36 bmse000793 1 3 46 bmse000793 1 3 56 bmse000793 1 4 4 bmse000793 1 4 14 bmse000793 1 4 27 bmse000793 1 4 37 bmse000793 1 4 47 bmse000793 1 4 57 bmse000793 1 5 5 bmse000793 1 5 15 bmse000793 1 5 28 bmse000793 1 5 38 bmse000793 1 5 48 bmse000793 1 5 58 bmse000793 1 6 6 bmse000793 1 6 16 bmse000793 1 6 29 bmse000793 1 6 39 bmse000793 1 6 49 bmse000793 1 6 59 bmse000793 1 7 7 bmse000793 1 7 17 bmse000793 1 7 30 bmse000793 1 7 40 bmse000793 1 7 50 bmse000793 1 7 60 bmse000793 1 8 8 bmse000793 1 8 18 bmse000793 1 8 31 bmse000793 1 8 41 bmse000793 1 8 51 bmse000793 1 8 61 bmse000793 1 9 9 bmse000793 1 9 19 bmse000793 1 9 32 bmse000793 1 9 42 bmse000793 1 9 52 bmse000793 1 9 62 bmse000793 1 10 10 bmse000793 1 10 20 bmse000793 1 10 33 bmse000793 1 10 43 bmse000793 1 10 53 bmse000793 1 10 63 bmse000793 1 11 21 bmse000793 1 11 67 bmse000793 1 12 22 bmse000793 1 12 68 bmse000793 1 13 23 bmse000793 1 13 69 bmse000793 1 14 64 bmse000793 1 14 70 bmse000793 1 15 65 bmse000793 1 15 71 bmse000793 1 16 66 bmse000793 1 16 72 bmse000793 1 17 73 bmse000793 1 17 77 bmse000793 1 17 84 bmse000793 1 17 88 bmse000793 1 17 92 bmse000793 1 17 96 bmse000793 1 17 102 bmse000793 1 17 107 bmse000793 1 17 115 bmse000793 1 17 120 bmse000793 1 18 74 bmse000793 1 18 78 bmse000793 1 18 85 bmse000793 1 18 89 bmse000793 1 18 93 bmse000793 1 18 97 bmse000793 1 19 75 bmse000793 1 19 79 bmse000793 1 19 86 bmse000793 1 19 90 bmse000793 1 19 94 bmse000793 1 19 98 bmse000793 1 19 103 bmse000793 1 19 108 bmse000793 1 19 116 bmse000793 1 19 121 bmse000793 1 20 76 bmse000793 1 20 80 bmse000793 1 20 87 bmse000793 1 20 91 bmse000793 1 20 95 bmse000793 1 20 99 bmse000793 1 20 104 bmse000793 1 20 109 bmse000793 1 20 117 bmse000793 1 20 122 bmse000793 1 21 81 bmse000793 1 21 110 bmse000793 1 22 82 bmse000793 1 22 111 bmse000793 1 23 83 bmse000793 1 23 112 bmse000793 1 24 100 bmse000793 1 24 105 bmse000793 1 24 113 bmse000793 1 24 118 bmse000793 1 25 101 bmse000793 1 25 106 bmse000793 1 25 114 bmse000793 1 25 119 bmse000793 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 bmse000793 _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 3 _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 bmse000793 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 bmse000793 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000793 1 2 bmse000793 1 3 bmse000793 1 4 bmse000793 1 5 bmse000793 1 6 bmse000793 1 7 bmse000793 1 8 bmse000793 1 9 bmse000793 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 0.3 . integration bmse000793 1 2 0.6 . integration bmse000793 1 3 1 0.5 integration bmse000793 1 4 0.6 . integration bmse000793 1 5 1 0.5 integration bmse000793 1 6 2.2 . integration bmse000793 1 7 1.1 . integration bmse000793 1 8 1 0.5 integration bmse000793 1 9 4.4 . integration bmse000793 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 5.183 d bmse000793 1 2 1 4.582 d bmse000793 1 3 1 4.452 d bmse000793 1 4 1 4.051 dd bmse000793 1 5 1 3.966 dd bmse000793 1 6 1 3.779 m bmse000793 1 7 1 3.622 m bmse000793 1 8 1 3.542 m bmse000793 1 9 1 3.337 m bmse000793 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 5.183 1 1 1 1 H30 bmse000793 1 1 1 5.183 1 1 1 1 H31 bmse000793 1 2 1 4.582 1 1 1 1 H30 bmse000793 1 2 1 4.582 1 1 1 1 H31 bmse000793 1 3 1 4.452 1 1 1 1 H30 bmse000793 1 3 1 4.452 1 1 1 1 H31 bmse000793 1 4 1 4.051 1 1 1 1 H20 bmse000793 1 4 1 4.051 1 1 1 1 H21 bmse000793 1 4 1 4.051 1 1 1 1 H22 bmse000793 1 4 1 4.051 1 1 1 1 H23 bmse000793 1 5 1 3.966 1 1 1 1 H20 bmse000793 1 5 1 3.966 1 1 1 1 H21 bmse000793 1 5 1 3.966 1 1 1 1 H22 bmse000793 1 5 1 3.966 1 1 1 1 H23 bmse000793 1 6 1 3.779 1 1 1 1 H20 bmse000793 1 6 1 3.779 1 1 1 1 H21 bmse000793 1 6 1 3.779 1 1 1 1 H22 bmse000793 1 6 1 3.779 1 1 1 1 H23 bmse000793 1 6 1 3.779 1 1 1 1 H24 bmse000793 1 6 1 3.779 1 1 1 1 H25 bmse000793 1 6 1 3.779 1 1 1 1 H26 bmse000793 1 6 1 3.779 1 1 1 1 H27 bmse000793 1 6 1 3.779 1 1 1 1 H28 bmse000793 1 6 1 3.779 1 1 1 1 H29 bmse000793 1 7 1 3.622 1 1 1 1 H24 bmse000793 1 7 1 3.622 1 1 1 1 H25 bmse000793 1 7 1 3.622 1 1 1 1 H26 bmse000793 1 7 1 3.622 1 1 1 1 H27 bmse000793 1 7 1 3.622 1 1 1 1 H28 bmse000793 1 7 1 3.622 1 1 1 1 H29 bmse000793 1 8 1 3.542 1 1 1 1 H20 bmse000793 1 8 1 3.542 1 1 1 1 H21 bmse000793 1 8 1 3.542 1 1 1 1 H22 bmse000793 1 8 1 3.542 1 1 1 1 H23 bmse000793 1 8 1 3.542 1 1 1 1 H24 bmse000793 1 8 1 3.542 1 1 1 1 H25 bmse000793 1 8 1 3.542 1 1 1 1 H26 bmse000793 1 8 1 3.542 1 1 1 1 H27 bmse000793 1 8 1 3.542 1 1 1 1 H28 bmse000793 1 8 1 3.542 1 1 1 1 H29 bmse000793 1 9 1 3.337 1 1 1 1 H20 bmse000793 1 9 1 3.337 1 1 1 1 H21 bmse000793 1 9 1 3.337 1 1 1 1 H22 bmse000793 1 9 1 3.337 1 1 1 1 H23 bmse000793 1 9 1 3.337 1 1 1 1 H24 bmse000793 1 9 1 3.337 1 1 1 1 H25 bmse000793 1 9 1 3.337 1 1 1 1 H26 bmse000793 1 9 1 3.337 1 1 1 1 H27 bmse000793 1 9 1 3.337 1 1 1 1 H28 bmse000793 1 9 1 3.337 1 1 1 1 H29 bmse000793 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000793 1 2 bmse000793 1 3 bmse000793 1 4 bmse000793 1 5 bmse000793 1 6 bmse000793 1 7 bmse000793 1 8 bmse000793 1 9 bmse000793 1 10 bmse000793 1 11 bmse000793 1 12 bmse000793 1 13 bmse000793 1 14 bmse000793 1 15 bmse000793 1 16 bmse000793 1 17 bmse000793 1 18 bmse000793 1 19 bmse000793 1 20 bmse000793 1 21 bmse000793 1 22 bmse000793 1 23 bmse000793 1 24 bmse000793 1 25 bmse000793 1 26 bmse000793 1 27 bmse000793 1 28 bmse000793 1 29 bmse000793 1 30 bmse000793 1 31 bmse000793 1 32 bmse000793 1 33 bmse000793 1 34 bmse000793 1 35 bmse000793 1 36 bmse000793 1 37 bmse000793 1 38 bmse000793 1 39 bmse000793 1 40 bmse000793 1 41 bmse000793 1 42 bmse000793 1 43 bmse000793 1 44 bmse000793 1 45 bmse000793 1 46 bmse000793 1 47 bmse000793 1 48 bmse000793 1 49 bmse000793 1 50 bmse000793 1 51 bmse000793 1 52 bmse000793 1 53 bmse000793 1 54 bmse000793 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 6.35 Height bmse000793 1 2 6.27 Height bmse000793 1 3 10.56 Height bmse000793 1 4 10.99 Height bmse000793 1 5 13.05 Height bmse000793 1 6 13.47 Height bmse000793 1 7 4.79 Height bmse000793 1 8 5.27 Height bmse000793 1 9 5.30 Height bmse000793 1 10 5.48 Height bmse000793 1 11 8.01 Height bmse000793 1 12 8.73 Height bmse000793 1 13 8.89 Height bmse000793 1 14 8.80 Height bmse000793 1 15 3.03 Height bmse000793 1 16 2.46 Height bmse000793 1 17 2.84 Height bmse000793 1 18 2.63 Height bmse000793 1 19 3.16 Height bmse000793 1 20 3.47 Height bmse000793 1 21 5.18 Height bmse000793 1 22 4.90 Height bmse000793 1 23 5.99 Height bmse000793 1 24 9.87 Height bmse000793 1 25 13.04 Height bmse000793 1 26 3.18 Height bmse000793 1 27 3.26 Height bmse000793 1 28 3.64 Height bmse000793 1 29 6.62 Height bmse000793 1 30 6.35 Height bmse000793 1 31 4.69 Height bmse000793 1 32 4.09 Height bmse000793 1 33 6.53 Height bmse000793 1 34 2.73 Height bmse000793 1 35 13.38 Height bmse000793 1 36 6.19 Height bmse000793 1 37 7.00 Height bmse000793 1 38 13.73 Height bmse000793 1 39 7.58 Height bmse000793 1 40 6.15 Height bmse000793 1 41 8.33 Height bmse000793 1 42 5.04 Height bmse000793 1 43 9.34 Height bmse000793 1 44 13.75 Height bmse000793 1 45 8.22 Height bmse000793 1 46 4.85 Height bmse000793 1 47 8.08 Height bmse000793 1 48 8.40 Height bmse000793 1 49 6.07 Height bmse000793 1 50 5.40 Height bmse000793 1 51 9.85 Height bmse000793 1 52 12.59 Height bmse000793 1 53 6.24 Height bmse000793 1 54 5.98 Height bmse000793 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 5.1859 bmse000793 1 2 1 5.1786 bmse000793 1 3 1 4.5896 bmse000793 1 4 1 4.5738 bmse000793 1 5 1 4.4608 bmse000793 1 6 1 4.4451 bmse000793 1 7 1 4.0678 bmse000793 1 8 1 4.0572 bmse000793 1 9 1 4.0444 bmse000793 1 10 1 4.0337 bmse000793 1 11 1 3.9833 bmse000793 1 12 1 3.9723 bmse000793 1 13 1 3.9601 bmse000793 1 14 1 3.9491 bmse000793 1 15 1 3.8189 bmse000793 1 16 1 3.8122 bmse000793 1 17 1 3.8079 bmse000793 1 18 1 3.8030 bmse000793 1 19 1 3.7979 bmse000793 1 20 1 3.7871 bmse000793 1 21 1 3.7788 bmse000793 1 22 1 3.7683 bmse000793 1 23 1 3.7587 bmse000793 1 24 1 3.7472 bmse000793 1 25 1 3.7431 bmse000793 1 26 1 3.7298 bmse000793 1 27 1 3.6463 bmse000793 1 28 1 3.6350 bmse000793 1 29 1 3.6274 bmse000793 1 30 1 3.6165 bmse000793 1 31 1 3.6070 bmse000793 1 32 1 3.5964 bmse000793 1 33 1 3.5606 bmse000793 1 34 1 3.5543 bmse000793 1 35 1 3.5421 bmse000793 1 36 1 3.5236 bmse000793 1 37 1 3.4401 bmse000793 1 38 1 3.4216 bmse000793 1 39 1 3.4031 bmse000793 1 40 1 3.3959 bmse000793 1 41 1 3.3739 bmse000793 1 42 1 3.3513 bmse000793 1 43 1 3.3239 bmse000793 1 44 1 3.3018 bmse000793 1 45 1 3.2794 bmse000793 1 46 1 3.2741 bmse000793 1 47 1 3.2660 bmse000793 1 48 1 3.2618 bmse000793 1 49 1 3.2583 bmse000793 1 50 1 3.2551 bmse000793 1 51 1 3.2500 bmse000793 1 52 1 3.2466 bmse000793 1 53 1 3.2315 bmse000793 1 54 1 3.2273 bmse000793 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 bmse000793 _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 5 _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 bmse000793 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 bmse000793 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000793 2 2 bmse000793 2 3 bmse000793 2 4 bmse000793 2 5 bmse000793 2 6 bmse000793 2 7 bmse000793 2 8 bmse000793 2 9 bmse000793 2 10 bmse000793 2 11 bmse000793 2 12 bmse000793 2 13 bmse000793 2 14 bmse000793 2 15 bmse000793 2 16 bmse000793 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 1 104.565 bmse000793 2 2 1 99.223 bmse000793 2 3 1 94.742 bmse000793 2 4 1 79.296 bmse000793 2 5 1 79.124 bmse000793 2 6 1 78.316 bmse000793 2 7 1 78.294 bmse000793 2 8 1 76.711 bmse000793 2 9 1 76.616 bmse000793 2 10 1 75.487 bmse000793 2 11 1 74.092 bmse000793 2 12 1 73.660 bmse000793 2 13 1 71.911 bmse000793 2 14 1 67.938 bmse000793 2 15 1 65.720 bmse000793 2 16 1 61.551 bmse000793 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 1 104.565 1 1 1 1 C10 bmse000793 2 1 1 104.565 1 1 1 1 C9 bmse000793 2 2 1 99.223 1 1 1 1 C10 bmse000793 2 2 1 99.223 1 1 1 1 C9 bmse000793 2 3 1 94.742 1 1 1 1 C10 bmse000793 2 3 1 94.742 1 1 1 1 C9 bmse000793 2 4 1 79.296 1 1 1 1 C3 bmse000793 2 4 1 79.296 1 1 1 1 C4 bmse000793 2 4 1 79.296 1 1 1 1 C5 bmse000793 2 4 1 79.296 1 1 1 1 C6 bmse000793 2 4 1 79.296 1 1 1 1 C7 bmse000793 2 4 1 79.296 1 1 1 1 C8 bmse000793 2 5 1 79.124 1 1 1 1 C3 bmse000793 2 5 1 79.124 1 1 1 1 C4 bmse000793 2 5 1 79.124 1 1 1 1 C5 bmse000793 2 5 1 79.124 1 1 1 1 C6 bmse000793 2 5 1 79.124 1 1 1 1 C7 bmse000793 2 5 1 79.124 1 1 1 1 C8 bmse000793 2 6 1 78.316 1 1 1 1 C3 bmse000793 2 6 1 78.316 1 1 1 1 C4 bmse000793 2 6 1 78.316 1 1 1 1 C5 bmse000793 2 6 1 78.316 1 1 1 1 C6 bmse000793 2 6 1 78.316 1 1 1 1 C7 bmse000793 2 6 1 78.316 1 1 1 1 C8 bmse000793 2 7 1 78.294 1 1 1 1 C3 bmse000793 2 7 1 78.294 1 1 1 1 C4 bmse000793 2 7 1 78.294 1 1 1 1 C5 bmse000793 2 7 1 78.294 1 1 1 1 C6 bmse000793 2 7 1 78.294 1 1 1 1 C7 bmse000793 2 7 1 78.294 1 1 1 1 C8 bmse000793 2 8 1 76.711 1 1 1 1 C3 bmse000793 2 8 1 76.711 1 1 1 1 C4 bmse000793 2 8 1 76.711 1 1 1 1 C5 bmse000793 2 8 1 76.711 1 1 1 1 C6 bmse000793 2 8 1 76.711 1 1 1 1 C7 bmse000793 2 8 1 76.711 1 1 1 1 C8 bmse000793 2 9 1 76.616 1 1 1 1 C3 bmse000793 2 9 1 76.616 1 1 1 1 C4 bmse000793 2 9 1 76.616 1 1 1 1 C5 bmse000793 2 9 1 76.616 1 1 1 1 C6 bmse000793 2 9 1 76.616 1 1 1 1 C7 bmse000793 2 9 1 76.616 1 1 1 1 C8 bmse000793 2 10 1 75.487 1 1 1 1 C3 bmse000793 2 10 1 75.487 1 1 1 1 C4 bmse000793 2 10 1 75.487 1 1 1 1 C5 bmse000793 2 10 1 75.487 1 1 1 1 C6 bmse000793 2 10 1 75.487 1 1 1 1 C7 bmse000793 2 10 1 75.487 1 1 1 1 C8 bmse000793 2 11 1 74.092 1 1 1 1 C3 bmse000793 2 11 1 74.092 1 1 1 1 C4 bmse000793 2 11 1 74.092 1 1 1 1 C5 bmse000793 2 11 1 74.092 1 1 1 1 C6 bmse000793 2 11 1 74.092 1 1 1 1 C7 bmse000793 2 11 1 74.092 1 1 1 1 C8 bmse000793 2 12 1 73.660 1 1 1 1 C3 bmse000793 2 12 1 73.660 1 1 1 1 C4 bmse000793 2 12 1 73.660 1 1 1 1 C5 bmse000793 2 12 1 73.660 1 1 1 1 C6 bmse000793 2 12 1 73.660 1 1 1 1 C7 bmse000793 2 12 1 73.660 1 1 1 1 C8 bmse000793 2 13 1 71.911 1 1 1 1 C3 bmse000793 2 13 1 71.911 1 1 1 1 C4 bmse000793 2 13 1 71.911 1 1 1 1 C5 bmse000793 2 13 1 71.911 1 1 1 1 C6 bmse000793 2 13 1 71.911 1 1 1 1 C7 bmse000793 2 13 1 71.911 1 1 1 1 C8 bmse000793 2 14 1 67.938 1 1 1 1 C1 bmse000793 2 14 1 67.938 1 1 1 1 C2 bmse000793 2 15 1 65.720 1 1 1 1 C1 bmse000793 2 15 1 65.720 1 1 1 1 C2 bmse000793 2 16 1 61.551 1 1 1 1 C1 bmse000793 2 16 1 61.551 1 1 1 1 C2 bmse000793 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000793 2 2 bmse000793 2 3 bmse000793 2 4 bmse000793 2 5 bmse000793 2 6 bmse000793 2 7 bmse000793 2 8 bmse000793 2 9 bmse000793 2 10 bmse000793 2 11 bmse000793 2 12 bmse000793 2 13 bmse000793 2 14 bmse000793 2 15 bmse000793 2 16 bmse000793 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 10.91 Height bmse000793 2 2 8.98 Height bmse000793 2 3 4.32 Height bmse000793 2 4 5.59 Height bmse000793 2 5 9.88 Height bmse000793 2 6 9.85 Height bmse000793 2 7 6.78 Height bmse000793 2 8 9.35 Height bmse000793 2 9 10.39 Height bmse000793 2 10 15.00 Height bmse000793 2 11 5.40 Height bmse000793 2 12 5.76 Height bmse000793 2 13 11.85 Height bmse000793 2 14 11.11 Height bmse000793 2 15 7.26 Height bmse000793 2 16 3.68 Height bmse000793 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 1 104.5645 bmse000793 2 2 1 99.2225 bmse000793 2 3 1 94.7423 bmse000793 2 4 1 79.2959 bmse000793 2 5 1 79.1235 bmse000793 2 6 1 78.3155 bmse000793 2 7 1 78.2935 bmse000793 2 8 1 76.7107 bmse000793 2 9 1 76.6160 bmse000793 2 10 1 75.4874 bmse000793 2 11 1 74.0919 bmse000793 2 12 1 73.6603 bmse000793 2 13 1 71.9112 bmse000793 2 14 1 67.9383 bmse000793 2 15 1 65.7201 bmse000793 2 16 1 61.5506 bmse000793 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 bmse000793 _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 6 _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 bmse000793 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 bmse000793 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000793 3 2 bmse000793 3 3 bmse000793 3 4 bmse000793 3 5 bmse000793 3 6 bmse000793 3 7 bmse000793 3 8 bmse000793 3 9 bmse000793 3 10 bmse000793 3 11 bmse000793 3 12 bmse000793 3 13 bmse000793 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 1 104.565 bmse000793 3 2 1 99.225 bmse000793 3 3 1 94.745 bmse000793 3 4 1 79.298 bmse000793 3 5 1 79.126 bmse000793 3 6 1 78.318 bmse000793 3 7 1 78.296 bmse000793 3 8 1 76.713 bmse000793 3 9 1 76.619 bmse000793 3 10 1 75.490 bmse000793 3 11 1 74.093 bmse000793 3 12 1 73.663 bmse000793 3 13 1 71.913 bmse000793 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 1 104.565 1 1 1 1 C10 bmse000793 3 1 1 104.565 1 1 1 1 C9 bmse000793 3 2 1 99.225 1 1 1 1 C10 bmse000793 3 2 1 99.225 1 1 1 1 C9 bmse000793 3 3 1 94.745 1 1 1 1 C10 bmse000793 3 3 1 94.745 1 1 1 1 C9 bmse000793 3 4 1 79.298 1 1 1 1 C3 bmse000793 3 4 1 79.298 1 1 1 1 C4 bmse000793 3 4 1 79.298 1 1 1 1 C5 bmse000793 3 4 1 79.298 1 1 1 1 C6 bmse000793 3 4 1 79.298 1 1 1 1 C7 bmse000793 3 4 1 79.298 1 1 1 1 C8 bmse000793 3 5 1 79.126 1 1 1 1 C3 bmse000793 3 5 1 79.126 1 1 1 1 C4 bmse000793 3 5 1 79.126 1 1 1 1 C5 bmse000793 3 5 1 79.126 1 1 1 1 C6 bmse000793 3 5 1 79.126 1 1 1 1 C7 bmse000793 3 5 1 79.126 1 1 1 1 C8 bmse000793 3 6 1 78.318 1 1 1 1 C3 bmse000793 3 6 1 78.318 1 1 1 1 C4 bmse000793 3 6 1 78.318 1 1 1 1 C5 bmse000793 3 6 1 78.318 1 1 1 1 C6 bmse000793 3 6 1 78.318 1 1 1 1 C7 bmse000793 3 6 1 78.318 1 1 1 1 C8 bmse000793 3 7 1 78.296 1 1 1 1 C3 bmse000793 3 7 1 78.296 1 1 1 1 C4 bmse000793 3 7 1 78.296 1 1 1 1 C5 bmse000793 3 7 1 78.296 1 1 1 1 C6 bmse000793 3 7 1 78.296 1 1 1 1 C7 bmse000793 3 7 1 78.296 1 1 1 1 C8 bmse000793 3 8 1 76.713 1 1 1 1 C3 bmse000793 3 8 1 76.713 1 1 1 1 C4 bmse000793 3 8 1 76.713 1 1 1 1 C5 bmse000793 3 8 1 76.713 1 1 1 1 C6 bmse000793 3 8 1 76.713 1 1 1 1 C7 bmse000793 3 8 1 76.713 1 1 1 1 C8 bmse000793 3 9 1 76.619 1 1 1 1 C3 bmse000793 3 9 1 76.619 1 1 1 1 C4 bmse000793 3 9 1 76.619 1 1 1 1 C5 bmse000793 3 9 1 76.619 1 1 1 1 C6 bmse000793 3 9 1 76.619 1 1 1 1 C7 bmse000793 3 9 1 76.619 1 1 1 1 C8 bmse000793 3 10 1 75.490 1 1 1 1 C3 bmse000793 3 10 1 75.490 1 1 1 1 C4 bmse000793 3 10 1 75.490 1 1 1 1 C5 bmse000793 3 10 1 75.490 1 1 1 1 C6 bmse000793 3 10 1 75.490 1 1 1 1 C7 bmse000793 3 10 1 75.490 1 1 1 1 C8 bmse000793 3 11 1 74.093 1 1 1 1 C3 bmse000793 3 11 1 74.093 1 1 1 1 C4 bmse000793 3 11 1 74.093 1 1 1 1 C5 bmse000793 3 11 1 74.093 1 1 1 1 C6 bmse000793 3 11 1 74.093 1 1 1 1 C7 bmse000793 3 11 1 74.093 1 1 1 1 C8 bmse000793 3 12 1 73.663 1 1 1 1 C3 bmse000793 3 12 1 73.663 1 1 1 1 C4 bmse000793 3 12 1 73.663 1 1 1 1 C5 bmse000793 3 12 1 73.663 1 1 1 1 C6 bmse000793 3 12 1 73.663 1 1 1 1 C7 bmse000793 3 12 1 73.663 1 1 1 1 C8 bmse000793 3 13 1 71.913 1 1 1 1 C3 bmse000793 3 13 1 71.913 1 1 1 1 C4 bmse000793 3 13 1 71.913 1 1 1 1 C5 bmse000793 3 13 1 71.913 1 1 1 1 C6 bmse000793 3 13 1 71.913 1 1 1 1 C7 bmse000793 3 13 1 71.913 1 1 1 1 C8 bmse000793 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 bmse000793 _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 7 _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 bmse000793 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 bmse000793 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000793 4 2 bmse000793 4 3 bmse000793 4 4 bmse000793 4 5 bmse000793 4 6 bmse000793 4 7 bmse000793 4 8 bmse000793 4 9 bmse000793 4 10 bmse000793 4 11 bmse000793 4 12 bmse000793 4 13 bmse000793 4 14 bmse000793 4 15 bmse000793 4 16 bmse000793 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 1 104.570 positive bmse000793 4 2 1 99.229 positive bmse000793 4 3 1 94.749 positive bmse000793 4 4 1 79.302 positive bmse000793 4 5 1 79.130 positive bmse000793 4 6 1 78.322 positive bmse000793 4 7 1 78.300 positive bmse000793 4 8 1 76.717 positive bmse000793 4 9 1 76.623 positive bmse000793 4 10 1 75.493 positive bmse000793 4 11 1 74.096 positive bmse000793 4 12 1 73.667 positive bmse000793 4 13 1 71.915 positive bmse000793 4 14 1 67.944 negative bmse000793 4 15 1 65.726 negative bmse000793 4 16 1 61.555 negative bmse000793 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 1 104.570 1 1 1 1 C10 bmse000793 4 1 1 104.570 1 1 1 1 C9 bmse000793 4 2 1 99.229 1 1 1 1 C10 bmse000793 4 2 1 99.229 1 1 1 1 C9 bmse000793 4 3 1 94.749 1 1 1 1 C10 bmse000793 4 3 1 94.749 1 1 1 1 C9 bmse000793 4 4 1 79.302 1 1 1 1 C3 bmse000793 4 4 1 79.302 1 1 1 1 C4 bmse000793 4 4 1 79.302 1 1 1 1 C5 bmse000793 4 4 1 79.302 1 1 1 1 C6 bmse000793 4 4 1 79.302 1 1 1 1 C7 bmse000793 4 4 1 79.302 1 1 1 1 C8 bmse000793 4 5 1 79.130 1 1 1 1 C3 bmse000793 4 5 1 79.130 1 1 1 1 C4 bmse000793 4 5 1 79.130 1 1 1 1 C5 bmse000793 4 5 1 79.130 1 1 1 1 C6 bmse000793 4 5 1 79.130 1 1 1 1 C7 bmse000793 4 5 1 79.130 1 1 1 1 C8 bmse000793 4 6 1 78.322 1 1 1 1 C3 bmse000793 4 6 1 78.322 1 1 1 1 C4 bmse000793 4 6 1 78.322 1 1 1 1 C5 bmse000793 4 6 1 78.322 1 1 1 1 C6 bmse000793 4 6 1 78.322 1 1 1 1 C7 bmse000793 4 6 1 78.322 1 1 1 1 C8 bmse000793 4 7 1 78.300 1 1 1 1 C3 bmse000793 4 7 1 78.300 1 1 1 1 C4 bmse000793 4 7 1 78.300 1 1 1 1 C5 bmse000793 4 7 1 78.300 1 1 1 1 C6 bmse000793 4 7 1 78.300 1 1 1 1 C7 bmse000793 4 7 1 78.300 1 1 1 1 C8 bmse000793 4 8 1 76.717 1 1 1 1 C3 bmse000793 4 8 1 76.717 1 1 1 1 C4 bmse000793 4 8 1 76.717 1 1 1 1 C5 bmse000793 4 8 1 76.717 1 1 1 1 C6 bmse000793 4 8 1 76.717 1 1 1 1 C7 bmse000793 4 8 1 76.717 1 1 1 1 C8 bmse000793 4 9 1 76.623 1 1 1 1 C3 bmse000793 4 9 1 76.623 1 1 1 1 C4 bmse000793 4 9 1 76.623 1 1 1 1 C5 bmse000793 4 9 1 76.623 1 1 1 1 C6 bmse000793 4 9 1 76.623 1 1 1 1 C7 bmse000793 4 9 1 76.623 1 1 1 1 C8 bmse000793 4 10 1 75.493 1 1 1 1 C3 bmse000793 4 10 1 75.493 1 1 1 1 C4 bmse000793 4 10 1 75.493 1 1 1 1 C5 bmse000793 4 10 1 75.493 1 1 1 1 C6 bmse000793 4 10 1 75.493 1 1 1 1 C7 bmse000793 4 10 1 75.493 1 1 1 1 C8 bmse000793 4 11 1 74.096 1 1 1 1 C3 bmse000793 4 11 1 74.096 1 1 1 1 C4 bmse000793 4 11 1 74.096 1 1 1 1 C5 bmse000793 4 11 1 74.096 1 1 1 1 C6 bmse000793 4 11 1 74.096 1 1 1 1 C7 bmse000793 4 11 1 74.096 1 1 1 1 C8 bmse000793 4 12 1 73.667 1 1 1 1 C3 bmse000793 4 12 1 73.667 1 1 1 1 C4 bmse000793 4 12 1 73.667 1 1 1 1 C5 bmse000793 4 12 1 73.667 1 1 1 1 C6 bmse000793 4 12 1 73.667 1 1 1 1 C7 bmse000793 4 12 1 73.667 1 1 1 1 C8 bmse000793 4 13 1 71.915 1 1 1 1 C3 bmse000793 4 13 1 71.915 1 1 1 1 C4 bmse000793 4 13 1 71.915 1 1 1 1 C5 bmse000793 4 13 1 71.915 1 1 1 1 C6 bmse000793 4 13 1 71.915 1 1 1 1 C7 bmse000793 4 13 1 71.915 1 1 1 1 C8 bmse000793 4 14 1 67.944 1 1 1 1 C1 bmse000793 4 14 1 67.944 1 1 1 1 C2 bmse000793 4 15 1 65.726 1 1 1 1 C1 bmse000793 4 15 1 65.726 1 1 1 1 C2 bmse000793 4 16 1 61.555 1 1 1 1 C1 bmse000793 4 16 1 61.555 1 1 1 1 C2 bmse000793 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 bmse000793 _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 8 _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 bmse000793 5 2 C 13 'Full C' 18225.5360006456 bmse000793 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 bmse000793 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000793 5 2 bmse000793 5 3 bmse000793 5 4 bmse000793 5 5 bmse000793 5 6 bmse000793 5 7 bmse000793 5 8 bmse000793 5 9 bmse000793 5 10 bmse000793 5 11 bmse000793 5 12 bmse000793 5 13 bmse000793 5 14 bmse000793 5 15 bmse000793 5 16 bmse000793 5 17 bmse000793 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 4.440 1JCH bmse000793 5 1 2 104.511 1JCH bmse000793 5 2 1 4.573 1JCH bmse000793 5 2 2 99.167 1JCH bmse000793 5 3 1 5.168 1JCH bmse000793 5 3 2 94.704 1JCH bmse000793 5 4 1 3.749 1JCH bmse000793 5 4 2 79.115 1JCH bmse000793 5 5 1 3.413 1JCH bmse000793 5 5 2 78.250 1JCH bmse000793 5 6 1 3.235 1JCH bmse000793 5 6 2 76.636 1JCH bmse000793 5 7 1 3.532 1JCH bmse000793 5 7 2 76.566 1JCH bmse000793 5 8 1 3.245 1JCH bmse000793 5 8 2 75.420 1JCH bmse000793 5 9 1 3.532 1JCH bmse000793 5 9 2 74.040 1JCH bmse000793 5 10 1 3.739 1JCH bmse000793 5 10 2 73.620 1JCH bmse000793 5 11 1 3.612 1JCH bmse000793 5 11 2 71.842 1JCH bmse000793 5 12 1 3.957 1JCH bmse000793 5 12 2 67.893 1JCH bmse000793 5 13 1 3.292 1JCH bmse000793 5 13 2 67.868 1JCH bmse000793 5 14 1 4.043 1JCH bmse000793 5 14 2 65.663 1JCH bmse000793 5 15 1 3.372 1JCH bmse000793 5 15 2 65.613 1JCH bmse000793 5 16 1 3.804 1JCH bmse000793 5 16 2 61.452 1JCH bmse000793 5 17 1 3.735 1JCH bmse000793 5 17 2 61.452 1JCH bmse000793 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 4.440 1 1 1 1 H30 bmse000793 5 1 1 4.440 1 1 1 1 H31 bmse000793 5 1 2 104.511 1 1 1 1 C10 bmse000793 5 1 2 104.511 1 1 1 1 C9 bmse000793 5 2 1 4.573 1 1 1 1 H30 bmse000793 5 2 1 4.573 1 1 1 1 H31 bmse000793 5 2 2 99.167 1 1 1 1 C10 bmse000793 5 2 2 99.167 1 1 1 1 C9 bmse000793 5 3 1 5.168 1 1 1 1 H30 bmse000793 5 3 1 5.168 1 1 1 1 H31 bmse000793 5 3 2 94.704 1 1 1 1 C10 bmse000793 5 3 2 94.704 1 1 1 1 C9 bmse000793 5 4 1 3.749 1 1 1 1 H24 bmse000793 5 4 1 3.749 1 1 1 1 H25 bmse000793 5 4 1 3.749 1 1 1 1 H26 bmse000793 5 4 1 3.749 1 1 1 1 H27 bmse000793 5 4 1 3.749 1 1 1 1 H28 bmse000793 5 4 1 3.749 1 1 1 1 H29 bmse000793 5 4 2 79.115 1 1 1 1 C3 bmse000793 5 4 2 79.115 1 1 1 1 C4 bmse000793 5 4 2 79.115 1 1 1 1 C5 bmse000793 5 4 2 79.115 1 1 1 1 C6 bmse000793 5 4 2 79.115 1 1 1 1 C7 bmse000793 5 4 2 79.115 1 1 1 1 C8 bmse000793 5 5 1 3.413 1 1 1 1 H24 bmse000793 5 5 1 3.413 1 1 1 1 H25 bmse000793 5 5 1 3.413 1 1 1 1 H26 bmse000793 5 5 1 3.413 1 1 1 1 H27 bmse000793 5 5 1 3.413 1 1 1 1 H28 bmse000793 5 5 1 3.413 1 1 1 1 H29 bmse000793 5 5 2 78.250 1 1 1 1 C3 bmse000793 5 5 2 78.250 1 1 1 1 C4 bmse000793 5 5 2 78.250 1 1 1 1 C5 bmse000793 5 5 2 78.250 1 1 1 1 C6 bmse000793 5 5 2 78.250 1 1 1 1 C7 bmse000793 5 5 2 78.250 1 1 1 1 C8 bmse000793 5 6 1 3.235 1 1 1 1 H24 bmse000793 5 6 1 3.235 1 1 1 1 H25 bmse000793 5 6 1 3.235 1 1 1 1 H26 bmse000793 5 6 1 3.235 1 1 1 1 H27 bmse000793 5 6 1 3.235 1 1 1 1 H28 bmse000793 5 6 1 3.235 1 1 1 1 H29 bmse000793 5 6 2 76.636 1 1 1 1 C3 bmse000793 5 6 2 76.636 1 1 1 1 C4 bmse000793 5 6 2 76.636 1 1 1 1 C5 bmse000793 5 6 2 76.636 1 1 1 1 C6 bmse000793 5 6 2 76.636 1 1 1 1 C7 bmse000793 5 6 2 76.636 1 1 1 1 C8 bmse000793 5 7 1 3.532 1 1 1 1 H24 bmse000793 5 7 1 3.532 1 1 1 1 H25 bmse000793 5 7 1 3.532 1 1 1 1 H26 bmse000793 5 7 1 3.532 1 1 1 1 H27 bmse000793 5 7 1 3.532 1 1 1 1 H28 bmse000793 5 7 1 3.532 1 1 1 1 H29 bmse000793 5 7 2 76.566 1 1 1 1 C3 bmse000793 5 7 2 76.566 1 1 1 1 C4 bmse000793 5 7 2 76.566 1 1 1 1 C5 bmse000793 5 7 2 76.566 1 1 1 1 C6 bmse000793 5 7 2 76.566 1 1 1 1 C7 bmse000793 5 7 2 76.566 1 1 1 1 C8 bmse000793 5 8 1 3.245 1 1 1 1 H24 bmse000793 5 8 1 3.245 1 1 1 1 H25 bmse000793 5 8 1 3.245 1 1 1 1 H26 bmse000793 5 8 1 3.245 1 1 1 1 H27 bmse000793 5 8 1 3.245 1 1 1 1 H28 bmse000793 5 8 1 3.245 1 1 1 1 H29 bmse000793 5 8 2 75.420 1 1 1 1 C3 bmse000793 5 8 2 75.420 1 1 1 1 C4 bmse000793 5 8 2 75.420 1 1 1 1 C5 bmse000793 5 8 2 75.420 1 1 1 1 C6 bmse000793 5 8 2 75.420 1 1 1 1 C7 bmse000793 5 8 2 75.420 1 1 1 1 C8 bmse000793 5 9 1 3.532 1 1 1 1 H24 bmse000793 5 9 1 3.532 1 1 1 1 H25 bmse000793 5 9 1 3.532 1 1 1 1 H26 bmse000793 5 9 1 3.532 1 1 1 1 H27 bmse000793 5 9 1 3.532 1 1 1 1 H28 bmse000793 5 9 1 3.532 1 1 1 1 H29 bmse000793 5 9 2 74.040 1 1 1 1 C3 bmse000793 5 9 2 74.040 1 1 1 1 C4 bmse000793 5 9 2 74.040 1 1 1 1 C5 bmse000793 5 9 2 74.040 1 1 1 1 C6 bmse000793 5 9 2 74.040 1 1 1 1 C7 bmse000793 5 9 2 74.040 1 1 1 1 C8 bmse000793 5 10 1 3.739 1 1 1 1 H24 bmse000793 5 10 1 3.739 1 1 1 1 H25 bmse000793 5 10 1 3.739 1 1 1 1 H26 bmse000793 5 10 1 3.739 1 1 1 1 H27 bmse000793 5 10 1 3.739 1 1 1 1 H28 bmse000793 5 10 1 3.739 1 1 1 1 H29 bmse000793 5 10 2 73.620 1 1 1 1 C3 bmse000793 5 10 2 73.620 1 1 1 1 C4 bmse000793 5 10 2 73.620 1 1 1 1 C5 bmse000793 5 10 2 73.620 1 1 1 1 C6 bmse000793 5 10 2 73.620 1 1 1 1 C7 bmse000793 5 10 2 73.620 1 1 1 1 C8 bmse000793 5 11 1 3.612 1 1 1 1 H24 bmse000793 5 11 1 3.612 1 1 1 1 H25 bmse000793 5 11 1 3.612 1 1 1 1 H26 bmse000793 5 11 1 3.612 1 1 1 1 H27 bmse000793 5 11 1 3.612 1 1 1 1 H28 bmse000793 5 11 1 3.612 1 1 1 1 H29 bmse000793 5 11 2 71.842 1 1 1 1 C3 bmse000793 5 11 2 71.842 1 1 1 1 C4 bmse000793 5 11 2 71.842 1 1 1 1 C5 bmse000793 5 11 2 71.842 1 1 1 1 C6 bmse000793 5 11 2 71.842 1 1 1 1 C7 bmse000793 5 11 2 71.842 1 1 1 1 C8 bmse000793 5 12 1 3.957 1 1 1 1 H20 bmse000793 5 12 1 3.957 1 1 1 1 H21 bmse000793 5 12 1 3.957 1 1 1 1 H22 bmse000793 5 12 1 3.957 1 1 1 1 H23 bmse000793 5 12 2 67.893 1 1 1 1 C1 bmse000793 5 12 2 67.893 1 1 1 1 C2 bmse000793 5 13 1 3.292 1 1 1 1 H20 bmse000793 5 13 1 3.292 1 1 1 1 H21 bmse000793 5 13 1 3.292 1 1 1 1 H22 bmse000793 5 13 1 3.292 1 1 1 1 H23 bmse000793 5 13 2 67.868 1 1 1 1 C1 bmse000793 5 13 2 67.868 1 1 1 1 C2 bmse000793 5 14 1 4.043 1 1 1 1 H20 bmse000793 5 14 1 4.043 1 1 1 1 H21 bmse000793 5 14 1 4.043 1 1 1 1 H22 bmse000793 5 14 1 4.043 1 1 1 1 H23 bmse000793 5 14 2 65.663 1 1 1 1 C1 bmse000793 5 14 2 65.663 1 1 1 1 C2 bmse000793 5 15 1 3.372 1 1 1 1 H20 bmse000793 5 15 1 3.372 1 1 1 1 H21 bmse000793 5 15 1 3.372 1 1 1 1 H22 bmse000793 5 15 1 3.372 1 1 1 1 H23 bmse000793 5 15 2 65.613 1 1 1 1 C1 bmse000793 5 15 2 65.613 1 1 1 1 C2 bmse000793 5 16 1 3.804 1 1 1 1 H20 bmse000793 5 16 1 3.804 1 1 1 1 H21 bmse000793 5 16 1 3.804 1 1 1 1 H22 bmse000793 5 16 1 3.804 1 1 1 1 H23 bmse000793 5 16 2 61.452 1 1 1 1 C1 bmse000793 5 16 2 61.452 1 1 1 1 C2 bmse000793 5 17 1 3.735 1 1 1 1 H20 bmse000793 5 17 1 3.735 1 1 1 1 H21 bmse000793 5 17 1 3.735 1 1 1 1 H22 bmse000793 5 17 1 3.735 1 1 1 1 H23 bmse000793 5 17 2 61.452 1 1 1 1 C1 bmse000793 5 17 2 61.452 1 1 1 1 C2 bmse000793 5 stop_ save_