data_bmse000756 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000756 _Entry.Title 3_nitrofluoranthene _Entry.Version_type update _Entry.Submission_date 2010-07-19 _Entry.Accession_date 2010-07-19 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000756 _Entry.BMRB_internal_directory_name 3_nitrofluoranthene loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000756 2 Mark Anderson E. bmse000756 3 John Markley L. bmse000756 4 Ravi Rapolu ? bmse000756 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 bmse000756 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000756 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 130 bmse000756 '1H chemical shifts' 45 bmse000756 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-07-19 2010-07-19 original BMRB 'Original spectra from MMC' bmse000756 2 . . 2010-08-06 2010-07-19 update Author '1H_13C_HSQC data updated' bmse000756 3 . . 2010-10-08 2010-07-19 update BMRB 'Removed empty loops for database compliance' bmse000756 4 . . 2010-10-12 2010-07-19 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000756 5 . . 2010-11-16 2010-07-19 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000756 6 . . 2010-12-01 2010-07-19 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000756 7 . . 2011-01-31 2010-07-19 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000756 8 . . 2011-04-04 2010-07-19 update BMRB 'Added Provenance tag to chem_comp' bmse000756 9 . . 2011-09-09 2010-07-19 update BMRB 'Brought up to date with latest Dictionary' bmse000756 10 . . 2011-12-14 2010-07-19 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000756 11 . . 2012-07-24 2010-07-19 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000756 12 . . 2012-09-13 2010-07-19 update BMRB 'Added PubChem SID 111677884 to database loop' bmse000756 13 . . 2012-10-17 2010-07-19 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000756 14 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000756 15 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000756 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000756 _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. bmse000756 1 2 T. Barrett T. ? bmse000756 1 3 D. Benson D. A. bmse000756 1 4 S. Bryant S. H. bmse000756 1 5 K. Canese K. ? bmse000756 1 6 V. Chetvenin V. ? bmse000756 1 7 D. Church D. M. bmse000756 1 8 M. DiCuccio M. ? bmse000756 1 9 R. Edgar R. ? bmse000756 1 10 S. Federhen S. ? bmse000756 1 11 L. Geer L. Y. bmse000756 1 12 W. Helmberg W. ? bmse000756 1 13 Y. Kapustin Y. ? bmse000756 1 14 D. Kenton D. L. bmse000756 1 15 O. Khovayko O. ? bmse000756 1 16 D. Lipman D. J. bmse000756 1 17 T. Madden T. L. bmse000756 1 18 D. Maglott D. R. bmse000756 1 19 J. Ostell J. ? bmse000756 1 20 K. Pruitt K. D. bmse000756 1 21 G. Schuler G. D. bmse000756 1 22 L. Schriml L. M. bmse000756 1 23 E. Sequeira E. ? bmse000756 1 24 S. Sherry S. T. bmse000756 1 25 K. Sirotkin K. ? bmse000756 1 26 A. Souvorov A. ? bmse000756 1 27 G. Starchenko G. ? bmse000756 1 28 T. Suzek T. O. bmse000756 1 29 R. Tatusov R. ? bmse000756 1 30 T. Tatusova T. A. bmse000756 1 31 L. Bagner L. ? bmse000756 1 32 E. Yaschenko E. ? bmse000756 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000756 _Assembly.ID 1 _Assembly.Name 3-Nitrofluoranthene _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 3-Nitrofluoranthene 1 $3-Nitrofluoranthene yes native no no bmse000756 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_3-Nitrofluoranthene _Entity.Sf_category entity _Entity.Sf_framecode 3-Nitrofluoranthene _Entity.Entry_ID bmse000756 _Entity.ID 1 _Entity.Name 3-Nitrofluoranthene _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 bmse000756 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 bmse000756 _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 $3-Nitrofluoranthene n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000756 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 bmse000756 _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 $3-Nitrofluoranthene 'chemical synthesis' bmse000756 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 bmse000756 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 3-Nitrofluoranthene _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000756 _Chem_comp.InChI_code InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C16 H9 N O2' _Chem_comp.Formula_weight 247.24816 _Chem_comp.Formula_mono_iso_wt_nat 247.0633285383 _Chem_comp.Formula_mono_iso_wt_13C 263.1170059431 _Chem_comp.Formula_mono_iso_wt_15N 248.0603634315 _Chem_comp.Formula_mono_iso_wt_13C_15N 264.1140408363 _Chem_comp.Image_file_name bmse000756.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000756.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 3-Nitro-fluoranthene synonym bmse000756 1 3-Nitrofluoranthene synonym bmse000756 1 4-Nitrofluoranthene synonym bmse000756 1 'Fluoranthene, 3-nitro-' synonym bmse000756 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/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H ; INCHI na na bmse000756 1 InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H INCHI ALATIS 3.003 bmse000756 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 3-nitrofluoranthene PUBCHEM_IUPAC_NAME bmse000756 1 3-nitrofluoranthene PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000756 1 3-nitrofluoranthene PUBCHEM_IUPAC_OPENEYE_NAME bmse000756 1 3-nitrofluoranthene PUBCHEM_IUPAC_CAS_NAME bmse000756 1 3-nitrofluoranthene PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000756 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-] bmse000756 1 isomeric C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-] bmse000756 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 O18 O 2.0000 -3.0961 1 bmse000756 1 O19 O 3.7300 -3.1814 2 bmse000756 1 N17 N 2.8896 -2.6394 3 bmse000756 1 C16 C 3.7496 -0.1574 4 bmse000756 1 C13 C 2.9406 0.4303 5 bmse000756 1 C12 C 4.5586 0.4303 6 bmse000756 1 C11 C 3.2496 1.3814 7 bmse000756 1 C10 C 4.2496 1.3814 8 bmse000756 1 C14 C 3.8425 -1.1949 9 bmse000756 1 C8 C 2.0843 -0.1006 10 bmse000756 1 C15 C 2.9388 -1.6406 11 bmse000756 1 C6 C 5.5166 0.0214 12 bmse000756 1 C7 C 4.7908 -1.6259 13 bmse000756 1 C5 C 2.7149 2.2754 14 bmse000756 1 C4 C 4.7842 2.2754 15 bmse000756 1 C9 C 2.0834 -1.1082 16 bmse000756 1 C3 C 5.6335 -1.0137 17 bmse000756 1 C2 C 3.2288 3.1814 18 bmse000756 1 C1 C 4.2704 3.1814 19 bmse000756 1 H27 H 1.5426 0.2011 20 bmse000756 1 H25 H 6.0139 0.3916 21 bmse000756 1 H26 H 4.8532 -2.2428 22 bmse000756 1 H24 H 2.0950 2.2682 23 bmse000756 1 H23 H 5.4042 2.2682 24 bmse000756 1 H28 H 1.5413 -1.4090 25 bmse000756 1 H22 H 6.2008 -1.2636 26 bmse000756 1 H21 H 2.9167 3.7172 27 bmse000756 1 H20 H 4.5825 3.7172 28 bmse000756 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O18 O1 BMRB bmse000756 1 O19 O2 BMRB bmse000756 1 N17 N3 BMRB bmse000756 1 C16 C4 BMRB bmse000756 1 C13 C5 BMRB bmse000756 1 C12 C6 BMRB bmse000756 1 C11 C7 BMRB bmse000756 1 C10 C8 BMRB bmse000756 1 C14 C9 BMRB bmse000756 1 C8 C10 BMRB bmse000756 1 C15 C11 BMRB bmse000756 1 C6 C12 BMRB bmse000756 1 C7 C13 BMRB bmse000756 1 C5 C14 BMRB bmse000756 1 C4 C15 BMRB bmse000756 1 C9 C16 BMRB bmse000756 1 C3 C17 BMRB bmse000756 1 C2 C18 BMRB bmse000756 1 C1 C19 BMRB bmse000756 1 H27 H20 BMRB bmse000756 1 H25 H21 BMRB bmse000756 1 H26 H22 BMRB bmse000756 1 H24 H23 BMRB bmse000756 1 H23 H24 BMRB bmse000756 1 H28 H25 BMRB bmse000756 1 H22 H26 BMRB bmse000756 1 H21 H27 BMRB bmse000756 1 H20 H28 BMRB bmse000756 1 O18 O18 ALATIS bmse000756 1 O19 O19 ALATIS bmse000756 1 N17 N17 ALATIS bmse000756 1 C16 C16 ALATIS bmse000756 1 C13 C13 ALATIS bmse000756 1 C12 C12 ALATIS bmse000756 1 C11 C11 ALATIS bmse000756 1 C10 C10 ALATIS bmse000756 1 C14 C14 ALATIS bmse000756 1 C8 C8 ALATIS bmse000756 1 C15 C15 ALATIS bmse000756 1 C6 C6 ALATIS bmse000756 1 C7 C7 ALATIS bmse000756 1 C5 C5 ALATIS bmse000756 1 C4 C4 ALATIS bmse000756 1 C9 C9 ALATIS bmse000756 1 C3 C3 ALATIS bmse000756 1 C2 C2 ALATIS bmse000756 1 C1 C1 ALATIS bmse000756 1 H27 H27 ALATIS bmse000756 1 H25 H25 ALATIS bmse000756 1 H26 H26 ALATIS bmse000756 1 H24 H24 ALATIS bmse000756 1 H23 H23 ALATIS bmse000756 1 H28 H28 ALATIS bmse000756 1 H22 H22 ALATIS bmse000756 1 H21 H21 ALATIS bmse000756 1 H20 H20 ALATIS bmse000756 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 O18 N17 bmse000756 1 2 covalent DOUB O19 N17 bmse000756 1 3 covalent SING N17 C15 bmse000756 1 4 covalent DOUB C16 C13 bmse000756 1 5 covalent SING C16 C12 bmse000756 1 6 covalent SING C16 C14 bmse000756 1 7 covalent SING C13 C11 bmse000756 1 8 covalent SING C13 C8 bmse000756 1 9 covalent SING C12 C10 bmse000756 1 10 covalent DOUB C12 C6 bmse000756 1 11 covalent SING C11 C10 bmse000756 1 12 covalent DOUB C11 C5 bmse000756 1 13 covalent DOUB C10 C4 bmse000756 1 14 covalent DOUB C14 C15 bmse000756 1 15 covalent SING C14 C7 bmse000756 1 16 covalent DOUB C8 C9 bmse000756 1 17 covalent SING C8 H27 bmse000756 1 18 covalent SING C15 C9 bmse000756 1 19 covalent SING C6 C3 bmse000756 1 20 covalent SING C6 H25 bmse000756 1 21 covalent DOUB C7 C3 bmse000756 1 22 covalent SING C7 H26 bmse000756 1 23 covalent SING C5 C2 bmse000756 1 24 covalent SING C5 H24 bmse000756 1 25 covalent SING C4 C1 bmse000756 1 26 covalent SING C4 H23 bmse000756 1 27 covalent SING C9 H28 bmse000756 1 28 covalent SING C3 H22 bmse000756 1 29 covalent DOUB C2 C1 bmse000756 1 30 covalent SING C2 H21 bmse000756 1 31 covalent SING C1 H20 bmse000756 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 111677884 sid 3-Nitrofluoranthene 'matching entry' bmse000756 1 yes PubChem 13462 cid 3-Nitrofluoranthene 'matching entry' bmse000756 1 yes CAS 892-21-7 ? 3-Nitrofluoranthene 'matching entry' bmse000756 1 yes PubChem 156812 sid 3-Nitrofluoranthene 'matching entry' bmse000756 1 yes MMCD cq_10246 ? 3-Nitrofluoranthene 'matching entry' bmse000756 1 no PubChem 10462758 sid 3-Nitrofluoranthene 'matching entry' bmse000756 1 no PubChem 10537544 sid 3-Nitrofluoranthene 'matching entry' bmse000756 1 no PubChem 17395406 sid 3-Nitrofluoranthene 'matching entry' bmse000756 1 no PubChem 29281604 sid 3-Nitrofluoranthene 'matching entry' bmse000756 1 no PubChem 85568100 sid 3-Nitrofluoranthene 'matching entry' bmse000756 1 no 'CAS Registry' 892-21-7 'registry number' 3-Nitrofluoranthene 'matching entry' bmse000756 1 no ChEBI CHEBI:376621 ? 3-Nitrofluoranthene 'matching entry' bmse000756 1 no ChemIDplus 000892217 ? 3-Nitrofluoranthene 'matching entry' bmse000756 1 no ChemSpider 12885 ? 3-Nitrofluoranthene 'matching entry' bmse000756 1 no KEGG C14406 'compound ID' 3-Nitrofluoranthene 'matching entry' bmse000756 1 no CCRIS 2054 ? 3-Nitrofluoranthene 'matching entry' bmse000756 1 no 'Beilstein Handbook Reference' 3-05-00-02279 ? 3-Nitrofluoranthene 'matching entry' bmse000756 1 no 'NIST Chemistry WebBook' 1878872658 ? 3-Nitrofluoranthene 'matching entry' bmse000756 1 no NIST 1878872658 ? 3-Nitrofluoranthene 'matching entry' bmse000756 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 bmse000756 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000756 _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 3-Nitrofluoranthene 'natural abundance' 1 $3-Nitrofluoranthene Solute 100 mM sigma/aldrich 3-Nitrofluoranthene bmse000756 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000756 1 3 TMS ? ? ? Reference 1 % ? ? bmse000756 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 bmse000756 _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 bmse000756 1 temperature 298 K bmse000756 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000756 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000756 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000756 1 Processing bmse000756 1 'Data analysis' bmse000756 1 'Peak picking' bmse000756 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000756 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000756 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000756 2 'Peak picking' bmse000756 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000756 _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 bmse000756 _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 bmse000756 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000756 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000756 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000756 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000756 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000756 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000756 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000756 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' bmse000756 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000756 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000756 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000756 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000756 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000756 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000756 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000756 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000756 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000756 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000756 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000756 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000756 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000756 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000756 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000756 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 bmse000756 _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 bmse000756 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000756 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 bmse000756 _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 bmse000756 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000756 1 3 '1D 13C' 1 $sample_1 bmse000756 1 4 '1D DEPT90' 1 $sample_1 bmse000756 1 5 '1D DEPT135' 1 $sample_1 bmse000756 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000756 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000756 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000756 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 bmse000756 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 C16 C 13 144.095 4 C4 bmse000756 1 2 1 1 1 C16 C 13 143.902 4 C4 bmse000756 1 3 1 1 1 C16 C 13 140.641 4 C4 bmse000756 1 4 1 1 1 C16 C 13 137.294 4 C4 bmse000756 1 5 1 1 1 C16 C 13 137.099 4 C4 bmse000756 1 6 1 1 1 C16 C 13 133.101 4 C4 bmse000756 1 7 1 1 1 C16 C 13 122.690 4 C4 bmse000756 1 8 1 1 1 C13 C 13 144.095 4 C5 bmse000756 1 9 1 1 1 C13 C 13 143.902 4 C5 bmse000756 1 10 1 1 1 C13 C 13 140.641 4 C5 bmse000756 1 11 1 1 1 C13 C 13 137.294 4 C5 bmse000756 1 12 1 1 1 C13 C 13 137.099 4 C5 bmse000756 1 13 1 1 1 C13 C 13 133.101 4 C5 bmse000756 1 14 1 1 1 C13 C 13 122.690 4 C5 bmse000756 1 15 1 1 1 C12 C 13 144.095 4 C6 bmse000756 1 16 1 1 1 C12 C 13 143.902 4 C6 bmse000756 1 17 1 1 1 C12 C 13 140.641 4 C6 bmse000756 1 18 1 1 1 C12 C 13 137.294 4 C6 bmse000756 1 19 1 1 1 C12 C 13 137.099 4 C6 bmse000756 1 20 1 1 1 C12 C 13 133.101 4 C6 bmse000756 1 21 1 1 1 C12 C 13 122.690 4 C6 bmse000756 1 22 1 1 1 C11 C 13 144.095 4 C7 bmse000756 1 23 1 1 1 C11 C 13 143.902 4 C7 bmse000756 1 24 1 1 1 C11 C 13 140.641 4 C7 bmse000756 1 25 1 1 1 C11 C 13 137.294 4 C7 bmse000756 1 26 1 1 1 C11 C 13 137.099 4 C7 bmse000756 1 27 1 1 1 C11 C 13 133.101 4 C7 bmse000756 1 28 1 1 1 C11 C 13 122.690 4 C7 bmse000756 1 29 1 1 1 C10 C 13 144.095 4 C8 bmse000756 1 30 1 1 1 C10 C 13 143.902 4 C8 bmse000756 1 31 1 1 1 C10 C 13 140.641 4 C8 bmse000756 1 32 1 1 1 C10 C 13 137.294 4 C8 bmse000756 1 33 1 1 1 C10 C 13 137.099 4 C8 bmse000756 1 34 1 1 1 C10 C 13 133.101 4 C8 bmse000756 1 35 1 1 1 C10 C 13 122.690 4 C8 bmse000756 1 36 1 1 1 C14 C 13 144.095 4 C9 bmse000756 1 37 1 1 1 C14 C 13 143.902 4 C9 bmse000756 1 38 1 1 1 C14 C 13 140.641 4 C9 bmse000756 1 39 1 1 1 C14 C 13 137.294 4 C9 bmse000756 1 40 1 1 1 C14 C 13 137.099 4 C9 bmse000756 1 41 1 1 1 C14 C 13 133.101 4 C9 bmse000756 1 42 1 1 1 C14 C 13 122.690 4 C9 bmse000756 1 43 1 1 1 C8 C 13 122.690 4 C10 bmse000756 1 44 1 1 1 C8 C 13 121.869 4 C10 bmse000756 1 45 1 1 1 C8 C 13 121.325 4 C10 bmse000756 1 46 1 1 1 C8 C 13 118.082 4 C10 bmse000756 1 47 1 1 1 C8 C 13 131.573 4 C10 bmse000756 1 48 1 1 1 C8 C 13 129.612 4 C10 bmse000756 1 49 1 1 1 C8 C 13 128.318 4 C10 bmse000756 1 50 1 1 1 C8 C 13 127.289 4 C10 bmse000756 1 51 1 1 1 C8 C 13 127.633 4 C10 bmse000756 1 52 1 1 1 C15 C 13 144.095 4 C11 bmse000756 1 53 1 1 1 C15 C 13 143.902 4 C11 bmse000756 1 54 1 1 1 C15 C 13 140.641 4 C11 bmse000756 1 55 1 1 1 C15 C 13 137.294 4 C11 bmse000756 1 56 1 1 1 C15 C 13 137.099 4 C11 bmse000756 1 57 1 1 1 C15 C 13 133.101 4 C11 bmse000756 1 58 1 1 1 C15 C 13 122.690 4 C11 bmse000756 1 59 1 1 1 C6 C 13 122.690 4 C12 bmse000756 1 60 1 1 1 C6 C 13 121.869 4 C12 bmse000756 1 61 1 1 1 C6 C 13 121.325 4 C12 bmse000756 1 62 1 1 1 C6 C 13 118.082 4 C12 bmse000756 1 63 1 1 1 C6 C 13 131.573 4 C12 bmse000756 1 64 1 1 1 C6 C 13 129.612 4 C12 bmse000756 1 65 1 1 1 C6 C 13 128.318 4 C12 bmse000756 1 66 1 1 1 C6 C 13 127.289 4 C12 bmse000756 1 67 1 1 1 C6 C 13 127.633 4 C12 bmse000756 1 68 1 1 1 C7 C 13 122.690 4 C13 bmse000756 1 69 1 1 1 C7 C 13 121.869 4 C13 bmse000756 1 70 1 1 1 C7 C 13 121.325 4 C13 bmse000756 1 71 1 1 1 C7 C 13 118.082 4 C13 bmse000756 1 72 1 1 1 C7 C 13 131.573 4 C13 bmse000756 1 73 1 1 1 C7 C 13 129.612 4 C13 bmse000756 1 74 1 1 1 C7 C 13 128.318 4 C13 bmse000756 1 75 1 1 1 C7 C 13 127.289 4 C13 bmse000756 1 76 1 1 1 C7 C 13 127.633 4 C13 bmse000756 1 77 1 1 1 C5 C 13 122.690 4 C14 bmse000756 1 78 1 1 1 C5 C 13 121.869 4 C14 bmse000756 1 79 1 1 1 C5 C 13 121.325 4 C14 bmse000756 1 80 1 1 1 C5 C 13 118.082 4 C14 bmse000756 1 81 1 1 1 C5 C 13 131.573 4 C14 bmse000756 1 82 1 1 1 C5 C 13 129.612 4 C14 bmse000756 1 83 1 1 1 C5 C 13 128.318 4 C14 bmse000756 1 84 1 1 1 C5 C 13 127.289 4 C14 bmse000756 1 85 1 1 1 C5 C 13 127.633 4 C14 bmse000756 1 86 1 1 1 C4 C 13 122.690 4 C15 bmse000756 1 87 1 1 1 C4 C 13 121.869 4 C15 bmse000756 1 88 1 1 1 C4 C 13 121.325 4 C15 bmse000756 1 89 1 1 1 C4 C 13 118.082 4 C15 bmse000756 1 90 1 1 1 C4 C 13 131.573 4 C15 bmse000756 1 91 1 1 1 C4 C 13 129.612 4 C15 bmse000756 1 92 1 1 1 C4 C 13 128.318 4 C15 bmse000756 1 93 1 1 1 C4 C 13 127.289 4 C15 bmse000756 1 94 1 1 1 C4 C 13 127.633 4 C15 bmse000756 1 95 1 1 1 C9 C 13 122.690 4 C16 bmse000756 1 96 1 1 1 C9 C 13 121.869 4 C16 bmse000756 1 97 1 1 1 C9 C 13 121.325 4 C16 bmse000756 1 98 1 1 1 C9 C 13 118.082 4 C16 bmse000756 1 99 1 1 1 C9 C 13 131.573 4 C16 bmse000756 1 100 1 1 1 C9 C 13 129.612 4 C16 bmse000756 1 101 1 1 1 C9 C 13 128.318 4 C16 bmse000756 1 102 1 1 1 C9 C 13 127.289 4 C16 bmse000756 1 103 1 1 1 C9 C 13 127.633 4 C16 bmse000756 1 104 1 1 1 C3 C 13 122.690 4 C17 bmse000756 1 105 1 1 1 C3 C 13 121.869 4 C17 bmse000756 1 106 1 1 1 C3 C 13 121.325 4 C17 bmse000756 1 107 1 1 1 C3 C 13 118.082 4 C17 bmse000756 1 108 1 1 1 C3 C 13 131.573 4 C17 bmse000756 1 109 1 1 1 C3 C 13 129.612 4 C17 bmse000756 1 110 1 1 1 C3 C 13 128.318 4 C17 bmse000756 1 111 1 1 1 C3 C 13 127.289 4 C17 bmse000756 1 112 1 1 1 C3 C 13 127.633 4 C17 bmse000756 1 113 1 1 1 C2 C 13 122.690 4 C18 bmse000756 1 114 1 1 1 C2 C 13 121.869 4 C18 bmse000756 1 115 1 1 1 C2 C 13 121.325 4 C18 bmse000756 1 116 1 1 1 C2 C 13 118.082 4 C18 bmse000756 1 117 1 1 1 C2 C 13 131.573 4 C18 bmse000756 1 118 1 1 1 C2 C 13 129.612 4 C18 bmse000756 1 119 1 1 1 C2 C 13 128.318 4 C18 bmse000756 1 120 1 1 1 C2 C 13 127.289 4 C18 bmse000756 1 121 1 1 1 C2 C 13 127.633 4 C18 bmse000756 1 122 1 1 1 C1 C 13 122.690 4 C19 bmse000756 1 123 1 1 1 C1 C 13 121.869 4 C19 bmse000756 1 124 1 1 1 C1 C 13 121.325 4 C19 bmse000756 1 125 1 1 1 C1 C 13 118.082 4 C19 bmse000756 1 126 1 1 1 C1 C 13 131.573 4 C19 bmse000756 1 127 1 1 1 C1 C 13 129.612 4 C19 bmse000756 1 128 1 1 1 C1 C 13 128.318 4 C19 bmse000756 1 129 1 1 1 C1 C 13 127.289 4 C19 bmse000756 1 130 1 1 1 C1 C 13 127.633 4 C19 bmse000756 1 131 1 1 1 H27 H 1 8.577 4 H20 bmse000756 1 132 1 1 1 H27 H 1 8.499 4 H20 bmse000756 1 133 1 1 1 H27 H 1 7.817 4 H20 bmse000756 1 134 1 1 1 H27 H 1 7.706 4 H20 bmse000756 1 135 1 1 1 H27 H 1 7.392 4 H20 bmse000756 1 136 1 1 1 H25 H 1 8.577 4 H21 bmse000756 1 137 1 1 1 H25 H 1 8.499 4 H21 bmse000756 1 138 1 1 1 H25 H 1 7.817 4 H21 bmse000756 1 139 1 1 1 H25 H 1 7.706 4 H21 bmse000756 1 140 1 1 1 H25 H 1 7.392 4 H21 bmse000756 1 141 1 1 1 H26 H 1 8.577 4 H22 bmse000756 1 142 1 1 1 H26 H 1 8.499 4 H22 bmse000756 1 143 1 1 1 H26 H 1 7.817 4 H22 bmse000756 1 144 1 1 1 H26 H 1 7.706 4 H22 bmse000756 1 145 1 1 1 H26 H 1 7.392 4 H22 bmse000756 1 146 1 1 1 H24 H 1 8.577 4 H23 bmse000756 1 147 1 1 1 H24 H 1 8.499 4 H23 bmse000756 1 148 1 1 1 H24 H 1 7.817 4 H23 bmse000756 1 149 1 1 1 H24 H 1 7.706 4 H23 bmse000756 1 150 1 1 1 H24 H 1 7.392 4 H23 bmse000756 1 151 1 1 1 H23 H 1 8.577 4 H24 bmse000756 1 152 1 1 1 H23 H 1 8.499 4 H24 bmse000756 1 153 1 1 1 H23 H 1 7.817 4 H24 bmse000756 1 154 1 1 1 H23 H 1 7.706 4 H24 bmse000756 1 155 1 1 1 H23 H 1 7.392 4 H24 bmse000756 1 156 1 1 1 H28 H 1 8.577 4 H25 bmse000756 1 157 1 1 1 H28 H 1 8.499 4 H25 bmse000756 1 158 1 1 1 H28 H 1 7.817 4 H25 bmse000756 1 159 1 1 1 H28 H 1 7.706 4 H25 bmse000756 1 160 1 1 1 H28 H 1 7.392 4 H25 bmse000756 1 161 1 1 1 H22 H 1 8.577 4 H26 bmse000756 1 162 1 1 1 H22 H 1 8.499 4 H26 bmse000756 1 163 1 1 1 H22 H 1 7.817 4 H26 bmse000756 1 164 1 1 1 H22 H 1 7.706 4 H26 bmse000756 1 165 1 1 1 H22 H 1 7.392 4 H26 bmse000756 1 166 1 1 1 H21 H 1 8.577 4 H27 bmse000756 1 167 1 1 1 H21 H 1 8.499 4 H27 bmse000756 1 168 1 1 1 H21 H 1 7.817 4 H27 bmse000756 1 169 1 1 1 H21 H 1 7.706 4 H27 bmse000756 1 170 1 1 1 H21 H 1 7.392 4 H27 bmse000756 1 171 1 1 1 H20 H 1 8.577 4 H28 bmse000756 1 172 1 1 1 H20 H 1 8.499 4 H28 bmse000756 1 173 1 1 1 H20 H 1 7.817 4 H28 bmse000756 1 174 1 1 1 H20 H 1 7.706 4 H28 bmse000756 1 175 1 1 1 H20 H 1 7.392 4 H28 bmse000756 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 bmse000756 1 1 8 bmse000756 1 1 15 bmse000756 1 1 22 bmse000756 1 1 29 bmse000756 1 1 36 bmse000756 1 1 52 bmse000756 1 2 2 bmse000756 1 2 9 bmse000756 1 2 16 bmse000756 1 2 23 bmse000756 1 2 30 bmse000756 1 2 37 bmse000756 1 2 53 bmse000756 1 3 3 bmse000756 1 3 10 bmse000756 1 3 17 bmse000756 1 3 24 bmse000756 1 3 31 bmse000756 1 3 38 bmse000756 1 3 54 bmse000756 1 4 4 bmse000756 1 4 11 bmse000756 1 4 18 bmse000756 1 4 25 bmse000756 1 4 32 bmse000756 1 4 39 bmse000756 1 4 55 bmse000756 1 5 5 bmse000756 1 5 12 bmse000756 1 5 19 bmse000756 1 5 26 bmse000756 1 5 33 bmse000756 1 5 40 bmse000756 1 5 56 bmse000756 1 6 6 bmse000756 1 6 13 bmse000756 1 6 20 bmse000756 1 6 27 bmse000756 1 6 34 bmse000756 1 6 41 bmse000756 1 6 57 bmse000756 1 7 7 bmse000756 1 7 14 bmse000756 1 7 21 bmse000756 1 7 28 bmse000756 1 7 35 bmse000756 1 7 42 bmse000756 1 7 43 bmse000756 1 7 58 bmse000756 1 7 59 bmse000756 1 7 68 bmse000756 1 7 77 bmse000756 1 7 86 bmse000756 1 7 95 bmse000756 1 7 104 bmse000756 1 7 113 bmse000756 1 7 122 bmse000756 1 8 44 bmse000756 1 8 60 bmse000756 1 8 69 bmse000756 1 8 78 bmse000756 1 8 87 bmse000756 1 8 96 bmse000756 1 8 105 bmse000756 1 8 114 bmse000756 1 8 123 bmse000756 1 9 45 bmse000756 1 9 61 bmse000756 1 9 70 bmse000756 1 9 79 bmse000756 1 9 88 bmse000756 1 9 97 bmse000756 1 9 106 bmse000756 1 9 115 bmse000756 1 9 124 bmse000756 1 10 46 bmse000756 1 10 62 bmse000756 1 10 71 bmse000756 1 10 80 bmse000756 1 10 89 bmse000756 1 10 98 bmse000756 1 10 107 bmse000756 1 10 116 bmse000756 1 10 125 bmse000756 1 11 47 bmse000756 1 11 63 bmse000756 1 11 72 bmse000756 1 11 81 bmse000756 1 11 90 bmse000756 1 11 99 bmse000756 1 11 108 bmse000756 1 11 117 bmse000756 1 11 126 bmse000756 1 12 48 bmse000756 1 12 64 bmse000756 1 12 73 bmse000756 1 12 82 bmse000756 1 12 91 bmse000756 1 12 100 bmse000756 1 12 109 bmse000756 1 12 118 bmse000756 1 12 127 bmse000756 1 13 49 bmse000756 1 13 65 bmse000756 1 13 74 bmse000756 1 13 83 bmse000756 1 13 92 bmse000756 1 13 101 bmse000756 1 13 110 bmse000756 1 13 119 bmse000756 1 13 128 bmse000756 1 14 50 bmse000756 1 14 66 bmse000756 1 14 75 bmse000756 1 14 84 bmse000756 1 14 93 bmse000756 1 14 102 bmse000756 1 14 111 bmse000756 1 14 120 bmse000756 1 14 129 bmse000756 1 15 51 bmse000756 1 15 67 bmse000756 1 15 76 bmse000756 1 15 85 bmse000756 1 15 94 bmse000756 1 15 103 bmse000756 1 15 112 bmse000756 1 15 121 bmse000756 1 15 130 bmse000756 1 16 131 bmse000756 1 16 136 bmse000756 1 16 141 bmse000756 1 16 146 bmse000756 1 16 151 bmse000756 1 16 156 bmse000756 1 16 161 bmse000756 1 16 166 bmse000756 1 16 171 bmse000756 1 17 132 bmse000756 1 17 137 bmse000756 1 17 142 bmse000756 1 17 147 bmse000756 1 17 152 bmse000756 1 17 157 bmse000756 1 17 162 bmse000756 1 17 167 bmse000756 1 17 172 bmse000756 1 18 133 bmse000756 1 18 138 bmse000756 1 18 143 bmse000756 1 18 148 bmse000756 1 18 153 bmse000756 1 18 158 bmse000756 1 18 163 bmse000756 1 18 168 bmse000756 1 18 173 bmse000756 1 19 134 bmse000756 1 19 139 bmse000756 1 19 144 bmse000756 1 19 149 bmse000756 1 19 154 bmse000756 1 19 159 bmse000756 1 19 164 bmse000756 1 19 169 bmse000756 1 19 174 bmse000756 1 20 135 bmse000756 1 20 140 bmse000756 1 20 145 bmse000756 1 20 150 bmse000756 1 20 155 bmse000756 1 20 160 bmse000756 1 20 165 bmse000756 1 20 170 bmse000756 1 20 175 bmse000756 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 bmse000756 _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 bmse000756 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 bmse000756 1 2 $software_2 bmse000756 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000756 1 2 bmse000756 1 3 bmse000756 1 4 bmse000756 1 5 bmse000756 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 bmse000756 1 2 1 0.5 integration bmse000756 1 3 4 0.5 integration bmse000756 1 4 1 0.5 integration bmse000756 1 5 2 0.5 integration bmse000756 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 8.577 d bmse000756 1 2 1 8.499 d bmse000756 1 3 1 7.817 m bmse000756 1 4 1 7.706 t bmse000756 1 5 1 7.392 m bmse000756 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 8.577 1 1 1 1 H27 bmse000756 1 1 1 8.577 1 1 1 1 H25 bmse000756 1 1 1 8.577 1 1 1 1 H26 bmse000756 1 1 1 8.577 1 1 1 1 H24 bmse000756 1 1 1 8.577 1 1 1 1 H23 bmse000756 1 1 1 8.577 1 1 1 1 H28 bmse000756 1 1 1 8.577 1 1 1 1 H22 bmse000756 1 1 1 8.577 1 1 1 1 H21 bmse000756 1 1 1 8.577 1 1 1 1 H20 bmse000756 1 2 1 8.499 1 1 1 1 H27 bmse000756 1 2 1 8.499 1 1 1 1 H25 bmse000756 1 2 1 8.499 1 1 1 1 H26 bmse000756 1 2 1 8.499 1 1 1 1 H24 bmse000756 1 2 1 8.499 1 1 1 1 H23 bmse000756 1 2 1 8.499 1 1 1 1 H28 bmse000756 1 2 1 8.499 1 1 1 1 H22 bmse000756 1 2 1 8.499 1 1 1 1 H21 bmse000756 1 2 1 8.499 1 1 1 1 H20 bmse000756 1 3 1 7.817 1 1 1 1 H27 bmse000756 1 3 1 7.817 1 1 1 1 H25 bmse000756 1 3 1 7.817 1 1 1 1 H26 bmse000756 1 3 1 7.817 1 1 1 1 H24 bmse000756 1 3 1 7.817 1 1 1 1 H23 bmse000756 1 3 1 7.817 1 1 1 1 H28 bmse000756 1 3 1 7.817 1 1 1 1 H22 bmse000756 1 3 1 7.817 1 1 1 1 H21 bmse000756 1 3 1 7.817 1 1 1 1 H20 bmse000756 1 4 1 7.706 1 1 1 1 H27 bmse000756 1 4 1 7.706 1 1 1 1 H25 bmse000756 1 4 1 7.706 1 1 1 1 H26 bmse000756 1 4 1 7.706 1 1 1 1 H24 bmse000756 1 4 1 7.706 1 1 1 1 H23 bmse000756 1 4 1 7.706 1 1 1 1 H28 bmse000756 1 4 1 7.706 1 1 1 1 H22 bmse000756 1 4 1 7.706 1 1 1 1 H21 bmse000756 1 4 1 7.706 1 1 1 1 H20 bmse000756 1 5 1 7.392 1 1 1 1 H27 bmse000756 1 5 1 7.392 1 1 1 1 H25 bmse000756 1 5 1 7.392 1 1 1 1 H26 bmse000756 1 5 1 7.392 1 1 1 1 H24 bmse000756 1 5 1 7.392 1 1 1 1 H23 bmse000756 1 5 1 7.392 1 1 1 1 H28 bmse000756 1 5 1 7.392 1 1 1 1 H22 bmse000756 1 5 1 7.392 1 1 1 1 H21 bmse000756 1 5 1 7.392 1 1 1 1 H20 bmse000756 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000756 1 2 bmse000756 1 3 bmse000756 1 4 bmse000756 1 5 bmse000756 1 6 bmse000756 1 7 bmse000756 1 8 bmse000756 1 9 bmse000756 1 10 bmse000756 1 11 bmse000756 1 12 bmse000756 1 13 bmse000756 1 14 bmse000756 1 15 bmse000756 1 16 bmse000756 1 17 bmse000756 1 18 bmse000756 1 19 bmse000756 1 20 bmse000756 1 21 bmse000756 1 22 bmse000756 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 9.574 Height bmse000756 1 2 9.581 Height bmse000756 1 3 10.791 Height bmse000756 1 4 11.127 Height bmse000756 1 5 10.225 Height bmse000756 1 6 13.522 Height bmse000756 1 7 9.656 Height bmse000756 1 8 26.933 Height bmse000756 1 9 19.806 Height bmse000756 1 10 7.931 Height bmse000756 1 11 7.935 Height bmse000756 1 12 8.630 Height bmse000756 1 13 6.514 Height bmse000756 1 14 3.446 Height bmse000756 1 15 8.331 Height bmse000756 1 16 8.352 Height bmse000756 1 17 6.015 Height bmse000756 1 18 5.669 Height bmse000756 1 19 6.260 Height bmse000756 1 20 6.410 Height bmse000756 1 21 8.562 Height bmse000756 1 22 3.499 Height bmse000756 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 8.583 bmse000756 1 2 1 8.566 bmse000756 1 3 1 8.505 bmse000756 1 4 1 8.489 bmse000756 1 5 1 7.846 bmse000756 1 6 1 7.833 bmse000756 1 7 1 7.824 bmse000756 1 8 1 7.808 bmse000756 1 9 1 7.793 bmse000756 1 10 1 7.720 bmse000756 1 11 1 7.705 bmse000756 1 12 1 7.703 bmse000756 1 13 1 7.689 bmse000756 1 14 1 7.426 bmse000756 1 15 1 7.412 bmse000756 1 16 1 7.411 bmse000756 1 17 1 7.398 bmse000756 1 18 1 7.396 bmse000756 1 19 1 7.381 bmse000756 1 20 1 7.379 bmse000756 1 21 1 7.366 bmse000756 1 22 1 7.352 bmse000756 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 bmse000756 _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 bmse000756 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 bmse000756 2 2 $software_2 bmse000756 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000756 2 2 bmse000756 2 3 bmse000756 2 4 bmse000756 2 5 bmse000756 2 6 bmse000756 2 7 bmse000756 2 8 bmse000756 2 9 bmse000756 2 10 bmse000756 2 11 bmse000756 2 12 bmse000756 2 13 bmse000756 2 14 bmse000756 2 15 bmse000756 2 16 bmse000756 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 1 144.095 bmse000756 2 2 1 143.902 bmse000756 2 3 1 140.641 bmse000756 2 4 1 137.294 bmse000756 2 5 1 137.099 bmse000756 2 6 1 133.101 bmse000756 2 7 1 131.573 bmse000756 2 8 1 129.612 bmse000756 2 9 1 128.318 bmse000756 2 10 1 127.289 bmse000756 2 11 1 124.633 bmse000756 2 12 1 122.988 bmse000756 2 13 1 122.690 bmse000756 2 14 1 121.869 bmse000756 2 15 1 121.325 bmse000756 2 16 1 118.082 bmse000756 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 1 144.095 1 1 1 1 C15 bmse000756 2 1 1 144.095 1 1 1 1 C16 bmse000756 2 1 1 144.095 1 1 1 1 C13 bmse000756 2 1 1 144.095 1 1 1 1 C12 bmse000756 2 1 1 144.095 1 1 1 1 C11 bmse000756 2 1 1 144.095 1 1 1 1 C10 bmse000756 2 1 1 144.095 1 1 1 1 C14 bmse000756 2 2 1 143.902 1 1 1 1 C15 bmse000756 2 2 1 143.902 1 1 1 1 C16 bmse000756 2 2 1 143.902 1 1 1 1 C13 bmse000756 2 2 1 143.902 1 1 1 1 C12 bmse000756 2 2 1 143.902 1 1 1 1 C11 bmse000756 2 2 1 143.902 1 1 1 1 C10 bmse000756 2 2 1 143.902 1 1 1 1 C14 bmse000756 2 3 1 140.641 1 1 1 1 C15 bmse000756 2 3 1 140.641 1 1 1 1 C16 bmse000756 2 3 1 140.641 1 1 1 1 C13 bmse000756 2 3 1 140.641 1 1 1 1 C12 bmse000756 2 3 1 140.641 1 1 1 1 C11 bmse000756 2 3 1 140.641 1 1 1 1 C10 bmse000756 2 3 1 140.641 1 1 1 1 C14 bmse000756 2 4 1 137.294 1 1 1 1 C15 bmse000756 2 4 1 137.294 1 1 1 1 C16 bmse000756 2 4 1 137.294 1 1 1 1 C13 bmse000756 2 4 1 137.294 1 1 1 1 C12 bmse000756 2 4 1 137.294 1 1 1 1 C11 bmse000756 2 4 1 137.294 1 1 1 1 C10 bmse000756 2 4 1 137.294 1 1 1 1 C14 bmse000756 2 5 1 137.099 1 1 1 1 C15 bmse000756 2 5 1 137.099 1 1 1 1 C16 bmse000756 2 5 1 137.099 1 1 1 1 C13 bmse000756 2 5 1 137.099 1 1 1 1 C12 bmse000756 2 5 1 137.099 1 1 1 1 C11 bmse000756 2 5 1 137.099 1 1 1 1 C10 bmse000756 2 5 1 137.099 1 1 1 1 C14 bmse000756 2 6 1 133.101 1 1 1 1 C15 bmse000756 2 6 1 133.101 1 1 1 1 C16 bmse000756 2 6 1 133.101 1 1 1 1 C13 bmse000756 2 6 1 133.101 1 1 1 1 C12 bmse000756 2 6 1 133.101 1 1 1 1 C11 bmse000756 2 6 1 133.101 1 1 1 1 C10 bmse000756 2 6 1 133.101 1 1 1 1 C14 bmse000756 2 7 1 131.573 1 1 1 1 C8 bmse000756 2 7 1 131.573 1 1 1 1 C6 bmse000756 2 7 1 131.573 1 1 1 1 C7 bmse000756 2 7 1 131.573 1 1 1 1 C5 bmse000756 2 7 1 131.573 1 1 1 1 C4 bmse000756 2 7 1 131.573 1 1 1 1 C9 bmse000756 2 7 1 131.573 1 1 1 1 C3 bmse000756 2 7 1 131.573 1 1 1 1 C2 bmse000756 2 7 1 131.573 1 1 1 1 C1 bmse000756 2 8 1 129.612 1 1 1 1 C8 bmse000756 2 8 1 129.612 1 1 1 1 C6 bmse000756 2 8 1 129.612 1 1 1 1 C7 bmse000756 2 8 1 129.612 1 1 1 1 C5 bmse000756 2 8 1 129.612 1 1 1 1 C4 bmse000756 2 8 1 129.612 1 1 1 1 C9 bmse000756 2 8 1 129.612 1 1 1 1 C3 bmse000756 2 8 1 129.612 1 1 1 1 C2 bmse000756 2 8 1 129.612 1 1 1 1 C1 bmse000756 2 9 1 128.318 1 1 1 1 C8 bmse000756 2 9 1 128.318 1 1 1 1 C6 bmse000756 2 9 1 128.318 1 1 1 1 C7 bmse000756 2 9 1 128.318 1 1 1 1 C5 bmse000756 2 9 1 128.318 1 1 1 1 C4 bmse000756 2 9 1 128.318 1 1 1 1 C9 bmse000756 2 9 1 128.318 1 1 1 1 C3 bmse000756 2 9 1 128.318 1 1 1 1 C2 bmse000756 2 9 1 128.318 1 1 1 1 C1 bmse000756 2 10 1 127.289 1 1 1 1 C8 bmse000756 2 10 1 127.289 1 1 1 1 C6 bmse000756 2 10 1 127.289 1 1 1 1 C7 bmse000756 2 10 1 127.289 1 1 1 1 C5 bmse000756 2 10 1 127.289 1 1 1 1 C4 bmse000756 2 10 1 127.289 1 1 1 1 C9 bmse000756 2 10 1 127.289 1 1 1 1 C3 bmse000756 2 10 1 127.289 1 1 1 1 C2 bmse000756 2 10 1 127.289 1 1 1 1 C1 bmse000756 2 11 1 124.633 1 1 1 1 C8 bmse000756 2 11 1 124.633 1 1 1 1 C6 bmse000756 2 11 1 124.633 1 1 1 1 C7 bmse000756 2 11 1 124.633 1 1 1 1 C5 bmse000756 2 11 1 124.633 1 1 1 1 C4 bmse000756 2 11 1 124.633 1 1 1 1 C9 bmse000756 2 11 1 124.633 1 1 1 1 C3 bmse000756 2 11 1 124.633 1 1 1 1 C2 bmse000756 2 11 1 124.633 1 1 1 1 C1 bmse000756 2 12 1 122.988 1 1 1 1 C15 bmse000756 2 12 1 122.988 1 1 1 1 C16 bmse000756 2 12 1 122.988 1 1 1 1 C13 bmse000756 2 12 1 122.988 1 1 1 1 C12 bmse000756 2 12 1 122.988 1 1 1 1 C11 bmse000756 2 12 1 122.988 1 1 1 1 C10 bmse000756 2 12 1 122.988 1 1 1 1 C14 bmse000756 2 13 1 122.690 1 1 1 1 C8 bmse000756 2 13 1 122.690 1 1 1 1 C6 bmse000756 2 13 1 122.690 1 1 1 1 C7 bmse000756 2 13 1 122.690 1 1 1 1 C5 bmse000756 2 13 1 122.690 1 1 1 1 C4 bmse000756 2 13 1 122.690 1 1 1 1 C9 bmse000756 2 13 1 122.690 1 1 1 1 C3 bmse000756 2 13 1 122.690 1 1 1 1 C2 bmse000756 2 13 1 122.690 1 1 1 1 C1 bmse000756 2 14 1 121.869 1 1 1 1 C8 bmse000756 2 14 1 121.869 1 1 1 1 C6 bmse000756 2 14 1 121.869 1 1 1 1 C7 bmse000756 2 14 1 121.869 1 1 1 1 C5 bmse000756 2 14 1 121.869 1 1 1 1 C4 bmse000756 2 14 1 121.869 1 1 1 1 C9 bmse000756 2 14 1 121.869 1 1 1 1 C3 bmse000756 2 14 1 121.869 1 1 1 1 C2 bmse000756 2 14 1 121.869 1 1 1 1 C1 bmse000756 2 15 1 121.325 1 1 1 1 C8 bmse000756 2 15 1 121.325 1 1 1 1 C6 bmse000756 2 15 1 121.325 1 1 1 1 C7 bmse000756 2 15 1 121.325 1 1 1 1 C5 bmse000756 2 15 1 121.325 1 1 1 1 C4 bmse000756 2 15 1 121.325 1 1 1 1 C9 bmse000756 2 15 1 121.325 1 1 1 1 C3 bmse000756 2 15 1 121.325 1 1 1 1 C2 bmse000756 2 15 1 121.325 1 1 1 1 C1 bmse000756 2 16 1 118.082 1 1 1 1 C8 bmse000756 2 16 1 118.082 1 1 1 1 C6 bmse000756 2 16 1 118.082 1 1 1 1 C7 bmse000756 2 16 1 118.082 1 1 1 1 C5 bmse000756 2 16 1 118.082 1 1 1 1 C4 bmse000756 2 16 1 118.082 1 1 1 1 C9 bmse000756 2 16 1 118.082 1 1 1 1 C3 bmse000756 2 16 1 118.082 1 1 1 1 C2 bmse000756 2 16 1 118.082 1 1 1 1 C1 bmse000756 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000756 2 2 bmse000756 2 3 bmse000756 2 4 bmse000756 2 5 bmse000756 2 6 bmse000756 2 7 bmse000756 2 8 bmse000756 2 9 bmse000756 2 10 bmse000756 2 11 bmse000756 2 12 bmse000756 2 13 bmse000756 2 14 bmse000756 2 15 bmse000756 2 16 bmse000756 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 4.202 Height bmse000756 2 2 4.309 Height bmse000756 2 3 7.397 Height bmse000756 2 4 6.231 Height bmse000756 2 5 6.712 Height bmse000756 2 6 5.727 Height bmse000756 2 7 11.790 Height bmse000756 2 8 19.349 Height bmse000756 2 9 18.402 Height bmse000756 2 10 19.482 Height bmse000756 2 11 17.990 Height bmse000756 2 12 5.014 Height bmse000756 2 13 19.922 Height bmse000756 2 14 19.913 Height bmse000756 2 15 14.308 Height bmse000756 2 16 19.310 Height bmse000756 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 1 144.115 bmse000756 2 2 1 143.918 bmse000756 2 3 1 140.663 bmse000756 2 4 1 137.307 bmse000756 2 5 1 137.122 bmse000756 2 6 1 133.117 bmse000756 2 7 1 131.588 bmse000756 2 8 1 129.633 bmse000756 2 9 1 128.331 bmse000756 2 10 1 127.307 bmse000756 2 11 1 124.644 bmse000756 2 12 1 122.990 bmse000756 2 13 1 122.711 bmse000756 2 14 1 121.887 bmse000756 2 15 1 121.329 bmse000756 2 16 1 118.100 bmse000756 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 bmse000756 _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 bmse000756 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 bmse000756 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000756 3 2 bmse000756 3 3 bmse000756 3 4 bmse000756 3 5 bmse000756 3 6 bmse000756 3 7 bmse000756 3 8 bmse000756 3 9 bmse000756 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 1 131.579 bmse000756 3 2 1 129.617 bmse000756 3 3 1 128.324 bmse000756 3 4 1 127.294 bmse000756 3 5 1 124.638 bmse000756 3 6 1 122.696 bmse000756 3 7 1 121.874 bmse000756 3 8 1 121.330 bmse000756 3 9 1 118.087 bmse000756 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 1 131.579 1 1 1 1 C8 bmse000756 3 1 1 131.579 1 1 1 1 C6 bmse000756 3 1 1 131.579 1 1 1 1 C7 bmse000756 3 1 1 131.579 1 1 1 1 C5 bmse000756 3 1 1 131.579 1 1 1 1 C4 bmse000756 3 1 1 131.579 1 1 1 1 C9 bmse000756 3 1 1 131.579 1 1 1 1 C3 bmse000756 3 1 1 131.579 1 1 1 1 C2 bmse000756 3 1 1 131.579 1 1 1 1 C1 bmse000756 3 2 1 129.617 1 1 1 1 C8 bmse000756 3 2 1 129.617 1 1 1 1 C6 bmse000756 3 2 1 129.617 1 1 1 1 C7 bmse000756 3 2 1 129.617 1 1 1 1 C5 bmse000756 3 2 1 129.617 1 1 1 1 C4 bmse000756 3 2 1 129.617 1 1 1 1 C9 bmse000756 3 2 1 129.617 1 1 1 1 C3 bmse000756 3 2 1 129.617 1 1 1 1 C2 bmse000756 3 2 1 129.617 1 1 1 1 C1 bmse000756 3 3 1 128.324 1 1 1 1 C8 bmse000756 3 3 1 128.324 1 1 1 1 C6 bmse000756 3 3 1 128.324 1 1 1 1 C7 bmse000756 3 3 1 128.324 1 1 1 1 C5 bmse000756 3 3 1 128.324 1 1 1 1 C4 bmse000756 3 3 1 128.324 1 1 1 1 C9 bmse000756 3 3 1 128.324 1 1 1 1 C3 bmse000756 3 3 1 128.324 1 1 1 1 C2 bmse000756 3 3 1 128.324 1 1 1 1 C1 bmse000756 3 4 1 127.294 1 1 1 1 C8 bmse000756 3 4 1 127.294 1 1 1 1 C6 bmse000756 3 4 1 127.294 1 1 1 1 C7 bmse000756 3 4 1 127.294 1 1 1 1 C5 bmse000756 3 4 1 127.294 1 1 1 1 C4 bmse000756 3 4 1 127.294 1 1 1 1 C9 bmse000756 3 4 1 127.294 1 1 1 1 C3 bmse000756 3 4 1 127.294 1 1 1 1 C2 bmse000756 3 4 1 127.294 1 1 1 1 C1 bmse000756 3 5 1 124.638 1 1 1 1 C8 bmse000756 3 5 1 124.638 1 1 1 1 C6 bmse000756 3 5 1 124.638 1 1 1 1 C7 bmse000756 3 5 1 124.638 1 1 1 1 C5 bmse000756 3 5 1 124.638 1 1 1 1 C4 bmse000756 3 5 1 124.638 1 1 1 1 C9 bmse000756 3 5 1 124.638 1 1 1 1 C3 bmse000756 3 5 1 124.638 1 1 1 1 C2 bmse000756 3 5 1 124.638 1 1 1 1 C1 bmse000756 3 6 1 122.696 1 1 1 1 C8 bmse000756 3 6 1 122.696 1 1 1 1 C6 bmse000756 3 6 1 122.696 1 1 1 1 C7 bmse000756 3 6 1 122.696 1 1 1 1 C5 bmse000756 3 6 1 122.696 1 1 1 1 C4 bmse000756 3 6 1 122.696 1 1 1 1 C9 bmse000756 3 6 1 122.696 1 1 1 1 C3 bmse000756 3 6 1 122.696 1 1 1 1 C2 bmse000756 3 6 1 122.696 1 1 1 1 C1 bmse000756 3 7 1 121.874 1 1 1 1 C8 bmse000756 3 7 1 121.874 1 1 1 1 C6 bmse000756 3 7 1 121.874 1 1 1 1 C7 bmse000756 3 7 1 121.874 1 1 1 1 C5 bmse000756 3 7 1 121.874 1 1 1 1 C4 bmse000756 3 7 1 121.874 1 1 1 1 C9 bmse000756 3 7 1 121.874 1 1 1 1 C3 bmse000756 3 7 1 121.874 1 1 1 1 C2 bmse000756 3 7 1 121.874 1 1 1 1 C1 bmse000756 3 8 1 121.330 1 1 1 1 C8 bmse000756 3 8 1 121.330 1 1 1 1 C6 bmse000756 3 8 1 121.330 1 1 1 1 C7 bmse000756 3 8 1 121.330 1 1 1 1 C5 bmse000756 3 8 1 121.330 1 1 1 1 C4 bmse000756 3 8 1 121.330 1 1 1 1 C9 bmse000756 3 8 1 121.330 1 1 1 1 C3 bmse000756 3 8 1 121.330 1 1 1 1 C2 bmse000756 3 8 1 121.330 1 1 1 1 C1 bmse000756 3 9 1 118.087 1 1 1 1 C8 bmse000756 3 9 1 118.087 1 1 1 1 C6 bmse000756 3 9 1 118.087 1 1 1 1 C7 bmse000756 3 9 1 118.087 1 1 1 1 C5 bmse000756 3 9 1 118.087 1 1 1 1 C4 bmse000756 3 9 1 118.087 1 1 1 1 C9 bmse000756 3 9 1 118.087 1 1 1 1 C3 bmse000756 3 9 1 118.087 1 1 1 1 C2 bmse000756 3 9 1 118.087 1 1 1 1 C1 bmse000756 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 bmse000756 _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 bmse000756 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 bmse000756 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000756 4 2 bmse000756 4 3 bmse000756 4 4 bmse000756 4 5 bmse000756 4 6 bmse000756 4 7 bmse000756 4 8 bmse000756 4 9 bmse000756 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 1 131.574 positive bmse000756 4 2 1 129.612 positive bmse000756 4 3 1 128.319 positive bmse000756 4 4 1 127.289 positive bmse000756 4 5 1 124.633 positive bmse000756 4 6 1 122.691 positive bmse000756 4 7 1 121.869 positive bmse000756 4 8 1 121.325 positive bmse000756 4 9 1 118.082 positive bmse000756 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 1 131.574 1 1 1 1 C8 bmse000756 4 1 1 131.574 1 1 1 1 C6 bmse000756 4 1 1 131.574 1 1 1 1 C7 bmse000756 4 1 1 131.574 1 1 1 1 C5 bmse000756 4 1 1 131.574 1 1 1 1 C4 bmse000756 4 1 1 131.574 1 1 1 1 C9 bmse000756 4 1 1 131.574 1 1 1 1 C3 bmse000756 4 1 1 131.574 1 1 1 1 C2 bmse000756 4 1 1 131.574 1 1 1 1 C1 bmse000756 4 2 1 129.612 1 1 1 1 C8 bmse000756 4 2 1 129.612 1 1 1 1 C6 bmse000756 4 2 1 129.612 1 1 1 1 C7 bmse000756 4 2 1 129.612 1 1 1 1 C5 bmse000756 4 2 1 129.612 1 1 1 1 C4 bmse000756 4 2 1 129.612 1 1 1 1 C9 bmse000756 4 2 1 129.612 1 1 1 1 C3 bmse000756 4 2 1 129.612 1 1 1 1 C2 bmse000756 4 2 1 129.612 1 1 1 1 C1 bmse000756 4 3 1 128.319 1 1 1 1 C8 bmse000756 4 3 1 128.319 1 1 1 1 C6 bmse000756 4 3 1 128.319 1 1 1 1 C7 bmse000756 4 3 1 128.319 1 1 1 1 C5 bmse000756 4 3 1 128.319 1 1 1 1 C4 bmse000756 4 3 1 128.319 1 1 1 1 C9 bmse000756 4 3 1 128.319 1 1 1 1 C3 bmse000756 4 3 1 128.319 1 1 1 1 C2 bmse000756 4 3 1 128.319 1 1 1 1 C1 bmse000756 4 4 1 127.289 1 1 1 1 C8 bmse000756 4 4 1 127.289 1 1 1 1 C6 bmse000756 4 4 1 127.289 1 1 1 1 C7 bmse000756 4 4 1 127.289 1 1 1 1 C5 bmse000756 4 4 1 127.289 1 1 1 1 C4 bmse000756 4 4 1 127.289 1 1 1 1 C9 bmse000756 4 4 1 127.289 1 1 1 1 C3 bmse000756 4 4 1 127.289 1 1 1 1 C2 bmse000756 4 4 1 127.289 1 1 1 1 C1 bmse000756 4 5 1 124.633 1 1 1 1 C8 bmse000756 4 5 1 124.633 1 1 1 1 C6 bmse000756 4 5 1 124.633 1 1 1 1 C7 bmse000756 4 5 1 124.633 1 1 1 1 C5 bmse000756 4 5 1 124.633 1 1 1 1 C4 bmse000756 4 5 1 124.633 1 1 1 1 C9 bmse000756 4 5 1 124.633 1 1 1 1 C3 bmse000756 4 5 1 124.633 1 1 1 1 C2 bmse000756 4 5 1 124.633 1 1 1 1 C1 bmse000756 4 6 1 122.691 1 1 1 1 C8 bmse000756 4 6 1 122.691 1 1 1 1 C6 bmse000756 4 6 1 122.691 1 1 1 1 C7 bmse000756 4 6 1 122.691 1 1 1 1 C5 bmse000756 4 6 1 122.691 1 1 1 1 C4 bmse000756 4 6 1 122.691 1 1 1 1 C9 bmse000756 4 6 1 122.691 1 1 1 1 C3 bmse000756 4 6 1 122.691 1 1 1 1 C2 bmse000756 4 6 1 122.691 1 1 1 1 C1 bmse000756 4 7 1 121.869 1 1 1 1 C8 bmse000756 4 7 1 121.869 1 1 1 1 C6 bmse000756 4 7 1 121.869 1 1 1 1 C7 bmse000756 4 7 1 121.869 1 1 1 1 C5 bmse000756 4 7 1 121.869 1 1 1 1 C4 bmse000756 4 7 1 121.869 1 1 1 1 C9 bmse000756 4 7 1 121.869 1 1 1 1 C3 bmse000756 4 7 1 121.869 1 1 1 1 C2 bmse000756 4 7 1 121.869 1 1 1 1 C1 bmse000756 4 8 1 121.325 1 1 1 1 C8 bmse000756 4 8 1 121.325 1 1 1 1 C6 bmse000756 4 8 1 121.325 1 1 1 1 C7 bmse000756 4 8 1 121.325 1 1 1 1 C5 bmse000756 4 8 1 121.325 1 1 1 1 C4 bmse000756 4 8 1 121.325 1 1 1 1 C9 bmse000756 4 8 1 121.325 1 1 1 1 C3 bmse000756 4 8 1 121.325 1 1 1 1 C2 bmse000756 4 8 1 121.325 1 1 1 1 C1 bmse000756 4 9 1 118.082 1 1 1 1 C8 bmse000756 4 9 1 118.082 1 1 1 1 C6 bmse000756 4 9 1 118.082 1 1 1 1 C7 bmse000756 4 9 1 118.082 1 1 1 1 C5 bmse000756 4 9 1 118.082 1 1 1 1 C4 bmse000756 4 9 1 118.082 1 1 1 1 C9 bmse000756 4 9 1 118.082 1 1 1 1 C3 bmse000756 4 9 1 118.082 1 1 1 1 C2 bmse000756 4 9 1 118.082 1 1 1 1 C1 bmse000756 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000756 _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 bmse000756 5 2 C 13 'Full C' 18854.049891114 bmse000756 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 bmse000756 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000756 5 2 bmse000756 5 3 bmse000756 5 4 bmse000756 5 5 bmse000756 5 6 bmse000756 5 7 bmse000756 5 8 bmse000756 5 9 bmse000756 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 7.730 1JCH bmse000756 5 1 2 131.521 1JCH bmse000756 5 2 1 7.421 1JCH bmse000756 5 2 2 129.478 1JCH bmse000756 5 3 1 7.383 1JCH bmse000756 5 3 2 128.204 1JCH bmse000756 5 4 1 8.530 1JCH bmse000756 5 4 2 127.203 1JCH bmse000756 5 5 1 8.596 1JCH bmse000756 5 5 2 124.566 1JCH bmse000756 5 6 1 7.843 1JCH bmse000756 5 6 2 122.626 1JCH bmse000756 5 7 1 7.820 1JCH bmse000756 5 7 2 121.756 1JCH bmse000756 5 8 1 7.870 1JCH bmse000756 5 8 2 121.305 1JCH bmse000756 5 9 1 7.839 1JCH bmse000756 5 9 2 118.026 1JCH bmse000756 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 7.730 1 1 1 1 H27 bmse000756 5 1 1 7.730 1 1 1 1 H25 bmse000756 5 1 1 7.730 1 1 1 1 H26 bmse000756 5 1 1 7.730 1 1 1 1 H24 bmse000756 5 1 1 7.730 1 1 1 1 H23 bmse000756 5 1 1 7.730 1 1 1 1 H28 bmse000756 5 1 1 7.730 1 1 1 1 H22 bmse000756 5 1 1 7.730 1 1 1 1 H21 bmse000756 5 1 1 7.730 1 1 1 1 H20 bmse000756 5 1 2 131.521 1 1 1 1 C8 bmse000756 5 1 2 131.521 1 1 1 1 C6 bmse000756 5 1 2 131.521 1 1 1 1 C7 bmse000756 5 1 2 131.521 1 1 1 1 C5 bmse000756 5 1 2 131.521 1 1 1 1 C4 bmse000756 5 1 2 131.521 1 1 1 1 C9 bmse000756 5 1 2 131.521 1 1 1 1 C3 bmse000756 5 1 2 131.521 1 1 1 1 C2 bmse000756 5 1 2 131.521 1 1 1 1 C1 bmse000756 5 2 1 7.421 1 1 1 1 H27 bmse000756 5 2 1 7.421 1 1 1 1 H25 bmse000756 5 2 1 7.421 1 1 1 1 H26 bmse000756 5 2 1 7.421 1 1 1 1 H24 bmse000756 5 2 1 7.421 1 1 1 1 H23 bmse000756 5 2 1 7.421 1 1 1 1 H28 bmse000756 5 2 1 7.421 1 1 1 1 H22 bmse000756 5 2 1 7.421 1 1 1 1 H21 bmse000756 5 2 1 7.421 1 1 1 1 H20 bmse000756 5 2 2 129.478 1 1 1 1 C8 bmse000756 5 2 2 129.478 1 1 1 1 C6 bmse000756 5 2 2 129.478 1 1 1 1 C7 bmse000756 5 2 2 129.478 1 1 1 1 C5 bmse000756 5 2 2 129.478 1 1 1 1 C4 bmse000756 5 2 2 129.478 1 1 1 1 C9 bmse000756 5 2 2 129.478 1 1 1 1 C3 bmse000756 5 2 2 129.478 1 1 1 1 C2 bmse000756 5 2 2 129.478 1 1 1 1 C1 bmse000756 5 3 1 7.383 1 1 1 1 H27 bmse000756 5 3 1 7.383 1 1 1 1 H25 bmse000756 5 3 1 7.383 1 1 1 1 H26 bmse000756 5 3 1 7.383 1 1 1 1 H24 bmse000756 5 3 1 7.383 1 1 1 1 H23 bmse000756 5 3 1 7.383 1 1 1 1 H28 bmse000756 5 3 1 7.383 1 1 1 1 H22 bmse000756 5 3 1 7.383 1 1 1 1 H21 bmse000756 5 3 1 7.383 1 1 1 1 H20 bmse000756 5 3 2 128.204 1 1 1 1 C8 bmse000756 5 3 2 128.204 1 1 1 1 C6 bmse000756 5 3 2 128.204 1 1 1 1 C7 bmse000756 5 3 2 128.204 1 1 1 1 C5 bmse000756 5 3 2 128.204 1 1 1 1 C4 bmse000756 5 3 2 128.204 1 1 1 1 C9 bmse000756 5 3 2 128.204 1 1 1 1 C3 bmse000756 5 3 2 128.204 1 1 1 1 C2 bmse000756 5 3 2 128.204 1 1 1 1 C1 bmse000756 5 4 1 8.530 1 1 1 1 H27 bmse000756 5 4 1 8.530 1 1 1 1 H25 bmse000756 5 4 1 8.530 1 1 1 1 H26 bmse000756 5 4 1 8.530 1 1 1 1 H24 bmse000756 5 4 1 8.530 1 1 1 1 H23 bmse000756 5 4 1 8.530 1 1 1 1 H28 bmse000756 5 4 1 8.530 1 1 1 1 H22 bmse000756 5 4 1 8.530 1 1 1 1 H21 bmse000756 5 4 1 8.530 1 1 1 1 H20 bmse000756 5 4 2 127.203 1 1 1 1 C8 bmse000756 5 4 2 127.203 1 1 1 1 C6 bmse000756 5 4 2 127.203 1 1 1 1 C7 bmse000756 5 4 2 127.203 1 1 1 1 C5 bmse000756 5 4 2 127.203 1 1 1 1 C4 bmse000756 5 4 2 127.203 1 1 1 1 C9 bmse000756 5 4 2 127.203 1 1 1 1 C3 bmse000756 5 4 2 127.203 1 1 1 1 C2 bmse000756 5 4 2 127.203 1 1 1 1 C1 bmse000756 5 5 1 8.596 1 1 1 1 H27 bmse000756 5 5 1 8.596 1 1 1 1 H25 bmse000756 5 5 1 8.596 1 1 1 1 H26 bmse000756 5 5 1 8.596 1 1 1 1 H24 bmse000756 5 5 1 8.596 1 1 1 1 H23 bmse000756 5 5 1 8.596 1 1 1 1 H28 bmse000756 5 5 1 8.596 1 1 1 1 H22 bmse000756 5 5 1 8.596 1 1 1 1 H21 bmse000756 5 5 1 8.596 1 1 1 1 H20 bmse000756 5 5 2 124.566 1 1 1 1 C8 bmse000756 5 5 2 124.566 1 1 1 1 C6 bmse000756 5 5 2 124.566 1 1 1 1 C7 bmse000756 5 5 2 124.566 1 1 1 1 C5 bmse000756 5 5 2 124.566 1 1 1 1 C4 bmse000756 5 5 2 124.566 1 1 1 1 C9 bmse000756 5 5 2 124.566 1 1 1 1 C3 bmse000756 5 5 2 124.566 1 1 1 1 C2 bmse000756 5 5 2 124.566 1 1 1 1 C1 bmse000756 5 6 1 7.843 1 1 1 1 H27 bmse000756 5 6 1 7.843 1 1 1 1 H25 bmse000756 5 6 1 7.843 1 1 1 1 H26 bmse000756 5 6 1 7.843 1 1 1 1 H24 bmse000756 5 6 1 7.843 1 1 1 1 H23 bmse000756 5 6 1 7.843 1 1 1 1 H28 bmse000756 5 6 1 7.843 1 1 1 1 H22 bmse000756 5 6 1 7.843 1 1 1 1 H21 bmse000756 5 6 1 7.843 1 1 1 1 H20 bmse000756 5 6 2 122.626 1 1 1 1 C8 bmse000756 5 6 2 122.626 1 1 1 1 C6 bmse000756 5 6 2 122.626 1 1 1 1 C7 bmse000756 5 6 2 122.626 1 1 1 1 C5 bmse000756 5 6 2 122.626 1 1 1 1 C4 bmse000756 5 6 2 122.626 1 1 1 1 C9 bmse000756 5 6 2 122.626 1 1 1 1 C3 bmse000756 5 6 2 122.626 1 1 1 1 C2 bmse000756 5 6 2 122.626 1 1 1 1 C1 bmse000756 5 7 1 7.820 1 1 1 1 H27 bmse000756 5 7 1 7.820 1 1 1 1 H25 bmse000756 5 7 1 7.820 1 1 1 1 H26 bmse000756 5 7 1 7.820 1 1 1 1 H24 bmse000756 5 7 1 7.820 1 1 1 1 H23 bmse000756 5 7 1 7.820 1 1 1 1 H28 bmse000756 5 7 1 7.820 1 1 1 1 H22 bmse000756 5 7 1 7.820 1 1 1 1 H21 bmse000756 5 7 1 7.820 1 1 1 1 H20 bmse000756 5 7 2 121.756 1 1 1 1 C8 bmse000756 5 7 2 121.756 1 1 1 1 C6 bmse000756 5 7 2 121.756 1 1 1 1 C7 bmse000756 5 7 2 121.756 1 1 1 1 C5 bmse000756 5 7 2 121.756 1 1 1 1 C4 bmse000756 5 7 2 121.756 1 1 1 1 C9 bmse000756 5 7 2 121.756 1 1 1 1 C3 bmse000756 5 7 2 121.756 1 1 1 1 C2 bmse000756 5 7 2 121.756 1 1 1 1 C1 bmse000756 5 8 1 7.870 1 1 1 1 H27 bmse000756 5 8 1 7.870 1 1 1 1 H25 bmse000756 5 8 1 7.870 1 1 1 1 H26 bmse000756 5 8 1 7.870 1 1 1 1 H24 bmse000756 5 8 1 7.870 1 1 1 1 H23 bmse000756 5 8 1 7.870 1 1 1 1 H28 bmse000756 5 8 1 7.870 1 1 1 1 H22 bmse000756 5 8 1 7.870 1 1 1 1 H21 bmse000756 5 8 1 7.870 1 1 1 1 H20 bmse000756 5 8 2 121.305 1 1 1 1 C8 bmse000756 5 8 2 121.305 1 1 1 1 C6 bmse000756 5 8 2 121.305 1 1 1 1 C7 bmse000756 5 8 2 121.305 1 1 1 1 C5 bmse000756 5 8 2 121.305 1 1 1 1 C4 bmse000756 5 8 2 121.305 1 1 1 1 C9 bmse000756 5 8 2 121.305 1 1 1 1 C3 bmse000756 5 8 2 121.305 1 1 1 1 C2 bmse000756 5 8 2 121.305 1 1 1 1 C1 bmse000756 5 9 1 7.839 1 1 1 1 H27 bmse000756 5 9 1 7.839 1 1 1 1 H25 bmse000756 5 9 1 7.839 1 1 1 1 H26 bmse000756 5 9 1 7.839 1 1 1 1 H24 bmse000756 5 9 1 7.839 1 1 1 1 H23 bmse000756 5 9 1 7.839 1 1 1 1 H28 bmse000756 5 9 1 7.839 1 1 1 1 H22 bmse000756 5 9 1 7.839 1 1 1 1 H21 bmse000756 5 9 1 7.839 1 1 1 1 H20 bmse000756 5 9 2 118.026 1 1 1 1 C8 bmse000756 5 9 2 118.026 1 1 1 1 C6 bmse000756 5 9 2 118.026 1 1 1 1 C7 bmse000756 5 9 2 118.026 1 1 1 1 C5 bmse000756 5 9 2 118.026 1 1 1 1 C4 bmse000756 5 9 2 118.026 1 1 1 1 C9 bmse000756 5 9 2 118.026 1 1 1 1 C3 bmse000756 5 9 2 118.026 1 1 1 1 C2 bmse000756 5 9 2 118.026 1 1 1 1 C1 bmse000756 5 stop_ save_